Entering Gaussian System, Link 0=g16 Input=Ravuconazole_Conformer3D_COMPOUND_CID_467825_M062X_opt_tetrahydrofuran.com Output=Ravuconazole_Conformer3D_COMPOUND_CID_467825_M062X_opt_tetrahydrofuran.log Initial command: /opt/g16/l1.exe "/tmp/Gau-44067.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= 44069. 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 15-Jun-2023 ****************************************** %mem=3000mb %nproc=4 Will use up to 4 processors via shared memory. ---------------------------------------------------------------------- # m062x/6-31g(d,p) nosymm opt=vtight freq int=ultrafine scrf(cpcm, sol vent=tetrahydrofuran) ---------------------------------------------------------------------- 1/7=1,18=20,19=15,26=6,38=1/1,3; 2/9=110,12=2,15=1,17=6,18=5,40=1/2; 3/5=1,6=6,7=101,11=2,25=1,30=1,70=2101,71=1,72=20,74=-55,75=-5/1,2,3; 4//1; 5/5=2,38=5,53=20/2; 6/7=2,8=2,9=2,10=2,28=1/1; 7/30=1/1,2,3,16; 1/7=1,18=20,19=15,26=6/3(2); 2/9=110,15=1/2; 99//99; 2/9=110,15=1/2; 3/5=1,6=6,7=101,11=2,25=1,30=1,70=2105,71=1,72=20,74=-55,75=-5/1,2,3; 4/5=5,16=3,69=1/1; 5/5=2,38=5,53=20/2; 7/30=1/1,2,3,16; 1/7=1,18=20,19=15,26=6/3(-5); 2/9=110,15=1/2; 6/7=2,8=2,9=2,10=2,19=2,28=1/1; 99/9=1/99; -------------- gaussian input -------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 S 0.73265 -1.59503 2.61125 F -3.54874 -0.87115 1.76023 F -6.95274 -0.96861 -1.44811 O -0.78743 0.27038 -1.24896 N -2.15631 1.99879 0.76561 N 1.5563 -1.05877 0.24515 N -1.94713 2.72995 -0.34773 N -3.76309 3.484 0.75825 N 8.65368 0.85728 -1.71482 C -1.50151 -0.19876 -0.13466 C -0.87468 -1.56417 0.27178 C -1.35432 0.81948 1.02125 C -2.97805 -0.40366 -0.48704 C -0.77529 -2.50149 -0.9342 C 0.48544 -1.38326 0.8938 C -3.93429 -0.73548 0.46954 C -3.429 -0.27088 -1.80071 C 2.65037 -0.95139 1.07853 C -5.27372 -0.93003 0.18301 C -4.76478 -0.45917 -2.14161 C -3.25034 2.45248 1.40094 C 2.39105 -1.2019 2.39815 C -5.66484 -0.78506 -1.13973 C 3.95146 -0.57597 0.49443 C -2.93388 3.60937 -0.30507 C 5.1388 -0.66511 1.23067 C 4.00037 -0.11834 -0.8277 C 6.34963 -0.29562 0.66721 C 5.20809 0.25199 -1.39991 C 6.38747 0.16649 -0.65308 C 7.64302 0.54928 -1.24225 H -1.53824 -1.99764 1.02869 H -0.30316 1.11236 1.08594 H -1.67622 0.40007 1.97473 H -0.09701 -2.07162 -1.67173 H -1.75765 -2.64537 -1.39012 H -0.3878 -3.47358 -0.62175 H -0.99036 1.21677 -1.35135 H -2.69987 -0.02264 -2.56317 H -5.98309 -1.18223 0.96081 H -5.11455 -0.35718 -3.16164 H -3.62037 2.00421 2.31264 H 3.06778 -1.16843 3.23863 H -3.05162 4.36712 -1.06579 H 5.12232 -1.03994 2.24888 H 3.07669 -0.05853 -1.39201 H 7.26944 -0.36726 1.23683 H 5.24713 0.60909 -2.42303 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,15) 1.748 estimate D2E/DX2 ! ! R2 R(1,22) 1.7176 estimate D2E/DX2 ! ! R3 R(2,16) 1.3539 estimate D2E/DX2 ! ! R4 R(3,23) 1.337 estimate D2E/DX2 ! ! R5 R(4,10) 1.4042 estimate D2E/DX2 ! ! R6 R(4,38) 0.9733 estimate D2E/DX2 ! ! R7 R(5,7) 1.3483 estimate D2E/DX2 ! ! R8 R(5,12) 1.4489 estimate D2E/DX2 ! ! R9 R(5,21) 1.344 estimate D2E/DX2 ! ! R10 R(6,15) 1.2934 estimate D2E/DX2 ! ! R11 R(6,18) 1.3795 estimate D2E/DX2 ! ! R12 R(7,25) 1.3224 estimate D2E/DX2 ! ! R13 R(8,21) 1.3191 estimate D2E/DX2 ! ! R14 R(8,25) 1.3542 estimate D2E/DX2 ! ! R15 R(9,31) 1.1574 estimate D2E/DX2 ! ! R16 R(10,11) 1.5564 estimate D2E/DX2 ! ! R17 R(10,12) 1.5475 estimate D2E/DX2 ! ! R18 R(10,13) 1.5318 estimate D2E/DX2 ! ! R19 R(11,14) 1.5306 estimate D2E/DX2 ! ! R20 R(11,15) 1.5065 estimate D2E/DX2 ! ! R21 R(11,32) 1.096 estimate D2E/DX2 ! ! R22 R(12,33) 1.0931 estimate D2E/DX2 ! ! R23 R(12,34) 1.0902 estimate D2E/DX2 ! ! R24 R(13,16) 1.3927 estimate D2E/DX2 ! ! R25 R(13,17) 1.3952 estimate D2E/DX2 ! ! R26 R(14,35) 1.0903 estimate D2E/DX2 ! ! R27 R(14,36) 1.0925 estimate D2E/DX2 ! ! R28 R(14,37) 1.0921 estimate D2E/DX2 ! ! R29 R(16,19) 1.3835 estimate D2E/DX2 ! ! R30 R(17,20) 1.3914 estimate D2E/DX2 ! ! R31 R(17,39) 1.0838 estimate D2E/DX2 ! ! R32 R(18,22) 1.368 estimate D2E/DX2 ! ! R33 R(18,24) 1.4748 estimate D2E/DX2 ! ! R34 R(19,23) 1.3869 estimate D2E/DX2 ! ! R35 R(19,40) 1.0825 estimate D2E/DX2 ! ! R36 R(20,23) 1.3857 estimate D2E/DX2 ! ! R37 R(20,41) 1.0831 estimate D2E/DX2 ! ! R38 R(21,42) 1.0812 estimate D2E/DX2 ! ! R39 R(22,43) 1.0796 estimate D2E/DX2 ! ! R40 R(24,26) 1.3999 estimate D2E/DX2 ! ! R41 R(24,27) 1.3999 estimate D2E/DX2 ! ! R42 R(25,44) 1.0802 estimate D2E/DX2 ! ! R43 R(26,28) 1.3857 estimate D2E/DX2 ! ! R44 R(26,45) 1.0851 estimate D2E/DX2 ! ! R45 R(27,29) 1.3868 estimate D2E/DX2 ! ! R46 R(27,46) 1.0841 estimate D2E/DX2 ! ! R47 R(28,30) 1.3993 estimate D2E/DX2 ! ! R48 R(28,47) 1.0843 estimate D2E/DX2 ! ! R49 R(29,30) 1.3986 estimate D2E/DX2 ! ! R50 R(29,48) 1.0844 estimate D2E/DX2 ! ! R51 R(30,31) 1.4388 estimate D2E/DX2 ! ! A1 A(15,1,22) 89.2505 estimate D2E/DX2 ! ! A2 A(10,4,38) 107.5968 estimate D2E/DX2 ! ! A3 A(7,5,12) 120.08 estimate D2E/DX2 ! ! A4 A(7,5,21) 109.4853 estimate D2E/DX2 ! ! A5 A(12,5,21) 129.9346 estimate D2E/DX2 ! ! A6 A(15,6,18) 111.9132 estimate D2E/DX2 ! ! A7 A(5,7,25) 102.6045 estimate D2E/DX2 ! ! A8 A(21,8,25) 102.5293 estimate D2E/DX2 ! ! A9 A(4,10,11) 107.189 estimate D2E/DX2 ! ! A10 A(4,10,12) 108.939 estimate D2E/DX2 ! ! A11 A(4,10,13) 110.6308 estimate D2E/DX2 ! ! A12 A(11,10,12) 110.1133 estimate D2E/DX2 ! ! A13 A(11,10,13) 109.326 estimate D2E/DX2 ! ! A14 A(12,10,13) 110.582 estimate D2E/DX2 ! ! A15 A(10,11,14) 110.954 estimate D2E/DX2 ! ! A16 A(10,11,15) 111.4743 estimate D2E/DX2 ! ! A17 A(10,11,32) 106.4688 estimate D2E/DX2 ! ! A18 A(14,11,15) 109.8903 estimate D2E/DX2 ! ! A19 A(14,11,32) 109.9532 estimate D2E/DX2 ! ! A20 A(15,11,32) 107.9973 estimate D2E/DX2 ! ! A21 A(5,12,10) 110.5566 estimate D2E/DX2 ! ! A22 A(5,12,33) 108.9428 estimate D2E/DX2 ! ! A23 A(5,12,34) 107.6976 estimate D2E/DX2 ! ! A24 A(10,12,33) 108.1784 estimate D2E/DX2 ! ! A25 A(10,12,34) 111.8425 estimate D2E/DX2 ! ! A26 A(33,12,34) 109.587 estimate D2E/DX2 ! ! A27 A(10,13,16) 122.3927 estimate D2E/DX2 ! ! A28 A(10,13,17) 121.0258 estimate D2E/DX2 ! ! A29 A(16,13,17) 116.5807 estimate D2E/DX2 ! ! A30 A(11,14,35) 109.3853 estimate D2E/DX2 ! ! A31 A(11,14,36) 110.5521 estimate D2E/DX2 ! ! A32 A(11,14,37) 110.0415 estimate D2E/DX2 ! ! A33 A(35,14,36) 109.2088 estimate D2E/DX2 ! ! A34 A(35,14,37) 108.8881 estimate D2E/DX2 ! ! A35 A(36,14,37) 108.7354 estimate D2E/DX2 ! ! A36 A(1,15,6) 113.9572 estimate D2E/DX2 ! ! A37 A(1,15,11) 121.2515 estimate D2E/DX2 ! ! A38 A(6,15,11) 124.7899 estimate D2E/DX2 ! ! A39 A(2,16,13) 118.8919 estimate D2E/DX2 ! ! A40 A(2,16,19) 117.3269 estimate D2E/DX2 ! ! A41 A(13,16,19) 123.7799 estimate D2E/DX2 ! ! A42 A(13,17,20) 121.877 estimate D2E/DX2 ! ! A43 A(13,17,39) 117.8225 estimate D2E/DX2 ! ! A44 A(20,17,39) 120.298 estimate D2E/DX2 ! ! A45 A(6,18,22) 114.718 estimate D2E/DX2 ! ! A46 A(6,18,24) 118.7008 estimate D2E/DX2 ! ! A47 A(22,18,24) 126.5781 estimate D2E/DX2 ! ! A48 A(16,19,23) 117.1189 estimate D2E/DX2 ! ! A49 A(16,19,40) 121.2246 estimate D2E/DX2 ! ! A50 A(23,19,40) 121.6564 estimate D2E/DX2 ! ! A51 A(17,20,23) 118.5718 estimate D2E/DX2 ! ! A52 A(17,20,41) 121.8707 estimate D2E/DX2 ! ! A53 A(23,20,41) 119.5575 estimate D2E/DX2 ! ! A54 A(5,21,8) 110.4919 estimate D2E/DX2 ! ! A55 A(5,21,42) 122.4941 estimate D2E/DX2 ! ! A56 A(8,21,42) 127.0137 estimate D2E/DX2 ! ! A57 A(1,22,18) 110.1589 estimate D2E/DX2 ! ! A58 A(1,22,43) 121.047 estimate D2E/DX2 ! ! A59 A(18,22,43) 128.7913 estimate D2E/DX2 ! ! A60 A(3,23,19) 118.5078 estimate D2E/DX2 ! ! A61 A(3,23,20) 119.4208 estimate D2E/DX2 ! ! A62 A(19,23,20) 122.0714 estimate D2E/DX2 ! ! A63 A(18,24,26) 121.5847 estimate D2E/DX2 ! ! A64 A(18,24,27) 119.2147 estimate D2E/DX2 ! ! A65 A(26,24,27) 119.2006 estimate D2E/DX2 ! ! A66 A(7,25,8) 114.8752 estimate D2E/DX2 ! ! A67 A(7,25,44) 121.6758 estimate D2E/DX2 ! ! A68 A(8,25,44) 123.4482 estimate D2E/DX2 ! ! A69 A(24,26,28) 120.6835 estimate D2E/DX2 ! ! A70 A(24,26,45) 120.1716 estimate D2E/DX2 ! ! A71 A(28,26,45) 119.1388 estimate D2E/DX2 ! ! A72 A(24,27,29) 120.4906 estimate D2E/DX2 ! ! A73 A(24,27,46) 118.6776 estimate D2E/DX2 ! ! A74 A(29,27,46) 120.8317 estimate D2E/DX2 ! ! A75 A(26,28,30) 119.692 estimate D2E/DX2 ! ! A76 A(26,28,47) 120.6664 estimate D2E/DX2 ! ! A77 A(30,28,47) 119.6402 estimate D2E/DX2 ! ! A78 A(27,29,30) 119.8505 estimate D2E/DX2 ! ! A79 A(27,29,48) 120.5717 estimate D2E/DX2 ! ! A80 A(30,29,48) 119.5777 estimate D2E/DX2 ! ! A81 A(28,30,29) 120.0805 estimate D2E/DX2 ! ! A82 A(28,30,31) 119.8557 estimate D2E/DX2 ! ! A83 A(29,30,31) 120.0634 estimate D2E/DX2 ! ! A84 L(9,31,30,47,-1) 179.9276 estimate D2E/DX2 ! ! A85 L(9,31,30,47,-2) 179.9734 estimate D2E/DX2 ! ! D1 D(22,1,15,6) 0.3911 estimate D2E/DX2 ! ! D2 D(22,1,15,11) -179.2105 estimate D2E/DX2 ! ! D3 D(15,1,22,18) -0.4216 estimate D2E/DX2 ! ! D4 D(15,1,22,43) 179.0183 estimate D2E/DX2 ! ! D5 D(38,4,10,11) -163.9445 estimate D2E/DX2 ! ! D6 D(38,4,10,12) -44.8204 estimate D2E/DX2 ! ! D7 D(38,4,10,13) 76.937 estimate D2E/DX2 ! ! D8 D(12,5,7,25) 173.5954 estimate D2E/DX2 ! ! D9 D(21,5,7,25) 0.9264 estimate D2E/DX2 ! ! D10 D(7,5,12,10) -58.6765 estimate D2E/DX2 ! ! D11 D(7,5,12,33) 60.0729 estimate D2E/DX2 ! ! D12 D(7,5,12,34) 178.8601 estimate D2E/DX2 ! ! D13 D(21,5,12,10) 112.2976 estimate D2E/DX2 ! ! D14 D(21,5,12,33) -128.9531 estimate D2E/DX2 ! ! D15 D(21,5,12,34) -10.1659 estimate D2E/DX2 ! ! D16 D(7,5,21,8) -1.277 estimate D2E/DX2 ! ! D17 D(7,5,21,42) 178.9177 estimate D2E/DX2 ! ! D18 D(12,5,21,8) -172.9976 estimate D2E/DX2 ! ! D19 D(12,5,21,42) 7.1972 estimate D2E/DX2 ! ! D20 D(18,6,15,1) -0.2407 estimate D2E/DX2 ! ! D21 D(18,6,15,11) 179.3445 estimate D2E/DX2 ! ! D22 D(15,6,18,22) -0.1 estimate D2E/DX2 ! ! D23 D(15,6,18,24) -179.4973 estimate D2E/DX2 ! ! D24 D(5,7,25,8) -0.3103 estimate D2E/DX2 ! ! D25 D(5,7,25,44) 179.3566 estimate D2E/DX2 ! ! D26 D(25,8,21,5) 1.0022 estimate D2E/DX2 ! ! D27 D(25,8,21,42) -179.2036 estimate D2E/DX2 ! ! D28 D(21,8,25,7) -0.4225 estimate D2E/DX2 ! ! D29 D(21,8,25,44) 179.9173 estimate D2E/DX2 ! ! D30 D(4,10,11,14) -51.173 estimate D2E/DX2 ! ! D31 D(4,10,11,15) 71.6563 estimate D2E/DX2 ! ! D32 D(4,10,11,32) -170.7939 estimate D2E/DX2 ! ! D33 D(12,10,11,14) -169.5378 estimate D2E/DX2 ! ! D34 D(12,10,11,15) -46.7086 estimate D2E/DX2 ! ! D35 D(12,10,11,32) 70.8413 estimate D2E/DX2 ! ! D36 D(13,10,11,14) 68.7827 estimate D2E/DX2 ! ! D37 D(13,10,11,15) -168.3881 estimate D2E/DX2 ! ! D38 D(13,10,11,32) -50.8382 estimate D2E/DX2 ! ! D39 D(4,10,12,5) 73.9786 estimate D2E/DX2 ! ! D40 D(4,10,12,33) -45.2341 estimate D2E/DX2 ! ! D41 D(4,10,12,34) -166.0152 estimate D2E/DX2 ! ! D42 D(11,10,12,5) -168.738 estimate D2E/DX2 ! ! D43 D(11,10,12,33) 72.0492 estimate D2E/DX2 ! ! D44 D(11,10,12,34) -48.7319 estimate D2E/DX2 ! ! D45 D(13,10,12,5) -47.8084 estimate D2E/DX2 ! ! D46 D(13,10,12,33) -167.0212 estimate D2E/DX2 ! ! D47 D(13,10,12,34) 72.1977 estimate D2E/DX2 ! ! D48 D(4,10,13,16) -173.4594 estimate D2E/DX2 ! ! D49 D(4,10,13,17) 6.882 estimate D2E/DX2 ! ! D50 D(11,10,13,16) 68.7223 estimate D2E/DX2 ! ! D51 D(11,10,13,17) -110.9362 estimate D2E/DX2 ! ! D52 D(12,10,13,16) -52.674 estimate D2E/DX2 ! ! D53 D(12,10,13,17) 127.6675 estimate D2E/DX2 ! ! D54 D(10,11,14,35) 63.6739 estimate D2E/DX2 ! ! D55 D(10,11,14,36) -56.6186 estimate D2E/DX2 ! ! D56 D(10,11,14,37) -176.745 estimate D2E/DX2 ! ! D57 D(15,11,14,35) -60.0662 estimate D2E/DX2 ! ! D58 D(15,11,14,36) 179.6413 estimate D2E/DX2 ! ! D59 D(15,11,14,37) 59.5148 estimate D2E/DX2 ! ! D60 D(32,11,14,35) -178.811 estimate D2E/DX2 ! ! D61 D(32,11,14,36) 60.8965 estimate D2E/DX2 ! ! D62 D(32,11,14,37) -59.2299 estimate D2E/DX2 ! ! D63 D(10,11,15,1) 106.7959 estimate D2E/DX2 ! ! D64 D(10,11,15,6) -72.7608 estimate D2E/DX2 ! ! D65 D(14,11,15,1) -129.7681 estimate D2E/DX2 ! ! D66 D(14,11,15,6) 50.6753 estimate D2E/DX2 ! ! D67 D(32,11,15,1) -9.8269 estimate D2E/DX2 ! ! D68 D(32,11,15,6) 170.6164 estimate D2E/DX2 ! ! D69 D(10,13,16,2) 0.5766 estimate D2E/DX2 ! ! D70 D(10,13,16,19) -179.8497 estimate D2E/DX2 ! ! D71 D(17,13,16,2) -179.7506 estimate D2E/DX2 ! ! D72 D(17,13,16,19) -0.1769 estimate D2E/DX2 ! ! D73 D(10,13,17,20) 179.6934 estimate D2E/DX2 ! ! D74 D(10,13,17,39) 0.2692 estimate D2E/DX2 ! ! D75 D(16,13,17,20) 0.0158 estimate D2E/DX2 ! ! D76 D(16,13,17,39) -179.4084 estimate D2E/DX2 ! ! D77 D(2,16,19,23) 179.7645 estimate D2E/DX2 ! ! D78 D(2,16,19,40) -0.1024 estimate D2E/DX2 ! ! D79 D(13,16,19,23) 0.1846 estimate D2E/DX2 ! ! D80 D(13,16,19,40) -179.6823 estimate D2E/DX2 ! ! D81 D(13,17,20,23) 0.125 estimate D2E/DX2 ! ! D82 D(13,17,20,41) -179.9282 estimate D2E/DX2 ! ! D83 D(39,17,20,23) 179.5352 estimate D2E/DX2 ! ! D84 D(39,17,20,41) -0.518 estimate D2E/DX2 ! ! D85 D(6,18,22,1) 0.3907 estimate D2E/DX2 ! ! D86 D(6,18,22,43) -178.9937 estimate D2E/DX2 ! ! D87 D(24,18,22,1) 179.7324 estimate D2E/DX2 ! ! D88 D(24,18,22,43) 0.348 estimate D2E/DX2 ! ! D89 D(6,18,24,26) -169.165 estimate D2E/DX2 ! ! D90 D(6,18,24,27) 10.8906 estimate D2E/DX2 ! ! D91 D(22,18,24,26) 11.5168 estimate D2E/DX2 ! ! D92 D(22,18,24,27) -168.4276 estimate D2E/DX2 ! ! D93 D(16,19,23,3) 179.9126 estimate D2E/DX2 ! ! D94 D(16,19,23,20) -0.0306 estimate D2E/DX2 ! ! D95 D(40,19,23,3) -0.2211 estimate D2E/DX2 ! ! D96 D(40,19,23,20) 179.8357 estimate D2E/DX2 ! ! D97 D(17,20,23,3) 179.9395 estimate D2E/DX2 ! ! D98 D(17,20,23,19) -0.1178 estimate D2E/DX2 ! ! D99 D(41,20,23,3) -0.0085 estimate D2E/DX2 ! ! D100 D(41,20,23,19) 179.9341 estimate D2E/DX2 ! ! D101 D(18,24,26,28) -179.3972 estimate D2E/DX2 ! ! D102 D(18,24,26,45) 1.5051 estimate D2E/DX2 ! ! D103 D(27,24,26,28) 0.5473 estimate D2E/DX2 ! ! D104 D(27,24,26,45) -178.5505 estimate D2E/DX2 ! ! D105 D(18,24,27,29) 179.4774 estimate D2E/DX2 ! ! D106 D(18,24,27,46) -0.4308 estimate D2E/DX2 ! ! D107 D(26,24,27,29) -0.4684 estimate D2E/DX2 ! ! D108 D(26,24,27,46) 179.6234 estimate D2E/DX2 ! ! D109 D(24,26,28,30) -0.2546 estimate D2E/DX2 ! ! D110 D(24,26,28,47) -179.8373 estimate D2E/DX2 ! ! D111 D(45,26,28,30) 178.8523 estimate D2E/DX2 ! ! D112 D(45,26,28,47) -0.7303 estimate D2E/DX2 ! ! D113 D(24,27,29,30) 0.0994 estimate D2E/DX2 ! ! D114 D(24,27,29,48) -179.8389 estimate D2E/DX2 ! ! D115 D(46,27,29,30) -179.9943 estimate D2E/DX2 ! ! D116 D(46,27,29,48) 0.0674 estimate D2E/DX2 ! ! D117 D(26,28,30,29) -0.1215 estimate D2E/DX2 ! ! D118 D(26,28,30,31) -179.9122 estimate D2E/DX2 ! ! D119 D(47,28,30,29) 179.4655 estimate D2E/DX2 ! ! D120 D(47,28,30,31) -0.3253 estimate D2E/DX2 ! ! D121 D(27,29,30,28) 0.1987 estimate D2E/DX2 ! ! D122 D(27,29,30,31) 179.989 estimate D2E/DX2 ! ! D123 D(48,29,30,28) -179.8624 estimate D2E/DX2 ! ! D124 D(48,29,30,31) -0.0721 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 0.732650 -1.595030 2.611248 2 9 0 -3.548735 -0.871154 1.760225 3 9 0 -6.952735 -0.968607 -1.448112 4 8 0 -0.787426 0.270378 -1.248961 5 7 0 -2.156310 1.998789 0.765610 6 7 0 1.556297 -1.058772 0.245148 7 7 0 -1.947132 2.729954 -0.347727 8 7 0 -3.763091 3.483995 0.758254 9 7 0 8.653678 0.857281 -1.714823 10 6 0 -1.501512 -0.198763 -0.134663 11 6 0 -0.874683 -1.564166 0.271783 12 6 0 -1.354322 0.819475 1.021252 13 6 0 -2.978047 -0.403661 -0.487044 14 6 0 -0.775294 -2.501490 -0.934199 15 6 0 0.485442 -1.383264 0.893798 16 6 0 -3.934287 -0.735483 0.469542 17 6 0 -3.429003 -0.270882 -1.800705 18 6 0 2.650373 -0.951388 1.078530 19 6 0 -5.273725 -0.930031 0.183009 20 6 0 -4.764783 -0.459168 -2.141609 21 6 0 -3.250339 2.452483 1.400941 22 6 0 2.391045 -1.201899 2.398147 23 6 0 -5.664837 -0.785055 -1.139725 24 6 0 3.951460 -0.575968 0.494427 25 6 0 -2.933884 3.609367 -0.305066 26 6 0 5.138804 -0.665112 1.230668 27 6 0 4.000367 -0.118342 -0.827703 28 6 0 6.349634 -0.295624 0.667213 29 6 0 5.208086 0.251986 -1.399905 30 6 0 6.387467 0.166487 -0.653081 31 6 0 7.643019 0.549277 -1.242252 32 1 0 -1.538240 -1.997642 1.028685 33 1 0 -0.303164 1.112363 1.085940 34 1 0 -1.676219 0.400066 1.974729 35 1 0 -0.097006 -2.071624 -1.671728 36 1 0 -1.757652 -2.645369 -1.390118 37 1 0 -0.387803 -3.473580 -0.621753 38 1 0 -0.990355 1.216773 -1.351346 39 1 0 -2.699870 -0.022639 -2.563169 40 1 0 -5.983092 -1.182229 0.960810 41 1 0 -5.114552 -0.357183 -3.161643 42 1 0 -3.620370 2.004208 2.312643 43 1 0 3.067780 -1.168425 3.238626 44 1 0 -3.051621 4.367117 -1.065790 45 1 0 5.122319 -1.039936 2.248881 46 1 0 3.076695 -0.058533 -1.392006 47 1 0 7.269439 -0.367257 1.236829 48 1 0 5.247133 0.609093 -2.423032 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.424759 0.000000 3 F 8.714124 4.678690 0.000000 4 O 4.548801 4.240651 6.291723 0.000000 5 N 4.966689 3.341359 6.059018 2.986594 0.000000 6 N 2.562108 5.328415 8.676341 3.080915 4.837666 7 N 5.885767 4.469516 6.320306 2.864726 1.348287 8 N 7.031484 4.474060 5.904875 4.817762 2.188067 9 N 9.352615 12.804778 15.715124 9.470793 11.149504 10 C 3.805400 2.869465 5.659827 1.404162 2.463430 11 C 2.838586 3.137878 6.344718 2.384497 3.818518 12 C 3.565582 2.867012 6.374733 2.403486 1.448903 13 C 4.978759 2.365259 4.128070 2.415298 2.831282 14 C 3.957999 4.196414 6.385500 2.789709 5.004904 15 C 1.748025 4.157828 7.809159 2.991010 4.293433 16 C 5.206345 1.353854 3.583681 3.723942 3.274920 17 C 6.207902 3.613154 3.609408 2.752329 3.654740 18 C 2.537944 6.236993 9.929950 4.327631 5.648510 19 C 6.512688 2.338091 2.341179 4.859876 4.316907 20 C 7.355379 4.107653 2.351085 4.141066 4.614933 21 C 5.806152 3.356291 5.790397 4.224867 1.344018 22 C 1.717626 5.983086 10.107144 5.056844 5.795517 23 C 7.460141 3.590962 1.336965 4.991494 4.867222 24 C 3.984991 7.611984 11.082829 5.119838 6.633835 25 C 7.002436 4.971774 6.198029 4.080082 2.084450 26 C 4.710089 8.706102 12.388434 6.491834 7.780189 27 C 4.968397 8.015799 11.003559 4.821983 6.702653 28 C 6.084261 9.975150 13.486309 7.411458 8.810511 29 C 6.287316 9.377088 12.222019 5.997440 7.872427 30 C 6.762821 10.277590 13.411991 7.200344 8.852465 31 C 8.197604 11.674239 14.675912 8.435060 10.107395 32 H 2.797060 2.417895 6.042366 3.300804 4.052491 33 H 3.275584 3.862995 7.414085 2.528875 2.079065 34 H 3.191898 2.273396 6.436671 3.346483 2.061158 35 H 4.388548 5.013368 6.947494 2.477980 5.172003 36 H 4.828638 4.034907 5.459284 3.076174 5.135591 37 H 3.903417 4.736869 7.075033 3.817108 5.916013 38 H 5.155301 4.537248 6.351002 0.973307 2.540178 39 H 6.405404 4.486902 4.497229 2.338898 3.932226 40 H 6.927881 2.581071 2.605522 5.829931 4.980084 41 H 8.309531 5.190446 2.586299 4.772442 5.452074 42 H 5.656188 2.928823 5.838284 4.869986 2.129979 43 H 2.455286 6.786185 11.064184 6.088613 6.590764 44 H 7.961690 5.972685 6.620786 4.684378 3.124834 45 H 4.439441 8.686452 12.628530 6.991202 8.025733 46 H 4.886861 7.381953 10.070792 3.880731 6.022642 47 H 6.791617 10.842543 14.485882 8.455697 9.729592 48 H 7.112151 9.851805 12.340032 6.157034 8.179833 6 7 8 9 10 6 N 0.000000 7 N 5.194224 0.000000 8 N 7.013979 2.255987 0.000000 9 N 7.608256 10.851407 12.930270 0.000000 10 C 3.199073 2.970077 4.413020 10.331506 0.000000 11 C 2.483102 4.469162 5.836393 10.029939 1.556418 12 C 3.549909 2.423934 3.601528 10.375336 1.547454 13 C 4.639564 3.301778 4.157034 11.764117 1.531767 14 C 2.984730 5.393066 6.900533 10.039733 2.543463 15 C 1.293357 4.937344 6.462091 8.862563 2.531553 16 C 5.504669 4.077495 4.232807 12.874984 2.563499 17 C 5.446054 3.648576 4.556203 12.135539 2.548748 18 C 1.379514 6.059995 7.804340 6.863948 4.390493 19 C 6.831518 4.974273 4.700696 14.169291 3.855549 20 C 6.783228 4.618189 4.996111 13.489636 3.839867 21 C 6.063705 2.198449 1.319082 12.407992 3.527829 22 C 2.313589 6.466767 7.906974 7.770284 4.751148 23 C 7.357824 5.177246 5.044180 14.423865 4.322865 24 C 2.456022 6.814083 8.721651 5.389419 5.502085 25 C 6.500460 1.322447 1.354235 11.993039 4.072172 26 C 3.736385 8.014256 9.832700 4.831970 6.795249 27 C 2.829999 6.611801 8.704216 4.836541 5.545939 28 C 4.872024 8.889350 10.796343 3.508832 7.892584 29 C 4.214244 7.644903 9.776786 3.512500 6.842713 30 C 5.064413 8.725259 10.771794 2.596190 7.914427 31 C 6.468877 9.875552 11.946294 1.157420 9.241686 32 H 3.327396 4.940837 5.922114 10.934012 2.142590 33 H 2.979657 2.715627 4.207507 9.387990 2.155217 34 H 3.945734 3.300844 3.917329 10.978552 2.199694 35 H 2.726480 5.313294 7.085894 9.227937 2.800502 36 H 4.021647 5.478739 6.797528 10.989531 2.761821 37 H 3.219059 6.402377 7.855243 10.084619 3.493141 38 H 3.769925 2.052411 4.156774 9.657573 1.935288 39 H 5.203381 3.612695 4.945581 11.419151 2.713802 40 H 7.574285 5.771171 5.171371 15.018444 4.717184 41 H 7.523209 5.242241 5.652140 13.897207 4.716117 42 H 6.360367 3.225523 2.150875 12.968738 3.915603 43 H 3.355222 7.294425 8.628908 7.735787 5.761749 44 H 7.238214 2.101384 2.147843 12.237411 4.910916 45 H 4.090454 8.422089 10.081589 5.637453 7.089710 46 H 2.447930 5.839950 7.997237 5.660889 4.749795 47 H 5.839659 9.851331 11.695208 3.482508 8.879131 48 H 4.850075 7.782184 9.978466 3.488224 7.171713 11 12 13 14 15 11 C 0.000000 12 C 2.544308 0.000000 13 C 2.519272 2.531304 0.000000 14 C 1.530636 3.897162 3.074566 0.000000 15 C 1.506509 2.872810 3.855140 2.486254 0.000000 16 C 3.176004 3.062433 1.392680 3.881817 4.487050 17 C 3.534451 3.668327 1.395241 3.573320 4.880637 18 C 3.667746 4.379134 5.867720 4.264867 2.215303 19 C 4.445400 4.373230 2.448709 4.894233 5.820537 20 C 4.709391 4.823885 2.435794 4.641653 6.134534 21 C 4.801272 2.530960 3.434558 6.010040 5.378309 22 C 3.913776 4.473205 6.147248 4.776941 2.434601 23 C 5.054201 5.081818 2.791110 5.186137 6.505306 24 C 4.931304 5.511454 7.000789 5.300076 3.581132 25 C 5.598081 3.469529 4.017395 6.511366 6.168908 26 C 6.155468 6.663973 8.300733 6.560144 4.720487 27 C 5.202441 5.742023 6.992547 5.338321 4.113185 28 C 7.345497 7.792286 9.399448 7.628562 5.968505 29 C 6.564528 7.017781 8.262927 6.602980 5.498953 30 C 7.522590 7.947646 9.384321 7.648678 6.295114 31 C 8.905627 9.281627 10.690438 8.959357 7.715461 32 H 1.095952 2.823124 2.628926 2.165378 2.119185 33 H 2.855397 1.093115 3.453637 4.166990 2.624304 34 H 2.720421 1.090248 2.898458 4.206252 3.003574 35 H 2.153957 4.146256 3.533550 1.090325 2.719377 36 H 2.170380 4.240581 2.707427 1.092516 3.441025 37 H 2.163636 4.697227 4.018944 1.092122 2.725596 38 H 3.222041 2.433010 2.706242 3.747765 3.738829 39 H 3.707366 3.920170 2.129050 3.535850 4.893683 40 H 5.168798 5.043410 3.425309 5.696724 6.472004 41 H 5.587639 5.746344 3.423491 5.328107 6.989948 42 H 4.943400 2.864656 3.748154 6.240012 5.508700 43 H 4.949928 5.331368 7.142654 5.827414 3.494688 44 H 6.458195 4.452228 4.806317 7.237178 7.029771 45 H 6.336227 6.849187 8.573568 6.859299 4.843011 46 H 4.544063 5.121389 6.131718 4.584261 3.700595 47 H 8.287981 8.707701 10.391537 8.601514 6.868228 48 H 7.032902 7.448930 8.510423 6.939883 6.135515 16 17 18 19 20 16 C 0.000000 17 C 2.371748 0.000000 18 C 6.616285 6.761057 0.000000 19 C 1.383490 2.787938 7.974569 0.000000 20 C 2.753940 1.391393 8.099143 2.425816 0.000000 21 C 3.390931 4.207039 6.819728 4.125391 4.829173 22 C 6.629245 7.236720 1.367990 7.983073 8.506874 23 C 2.363684 2.387514 8.607615 1.386943 1.385666 24 C 7.887399 7.735111 1.474769 9.237228 9.106878 25 C 4.525323 4.187889 7.341577 5.130225 4.824734 26 C 9.105232 9.096810 2.509460 10.468454 10.464019 27 C 8.063649 7.494367 2.479954 9.364249 8.869632 28 C 10.295221 10.085285 3.779384 11.650725 11.465012 29 C 9.383651 8.662179 3.759341 10.666356 10.025666 30 C 10.421729 9.892998 4.267785 11.742436 11.268533 31 C 11.773481 11.116393 5.706535 13.079067 12.481160 32 H 2.765272 3.816036 4.317593 3.976029 4.777891 33 H 4.120623 4.474031 3.603124 5.449141 5.726502 34 H 2.941756 4.216198 4.620498 4.233375 5.217447 35 H 4.592933 3.789658 4.045607 5.616200 4.960740 36 H 3.441473 2.932607 5.328647 4.216620 3.793027 37 H 4.611469 4.571225 4.299178 5.566823 5.527621 38 H 3.974125 2.891720 4.884682 5.030931 4.204712 39 H 3.351010 1.083795 6.538321 3.871638 2.152240 40 H 2.153724 3.870386 8.637353 1.082488 3.410586 41 H 3.836879 2.168104 8.867142 3.397085 1.083148 42 H 3.316847 4.704497 7.041364 3.984806 5.217113 43 H 7.542162 8.270951 2.210735 8.886750 9.528852 44 H 5.401192 4.711003 8.086862 5.878522 5.233100 45 H 9.234763 9.492929 2.736435 10.599889 10.833673 46 H 7.285430 6.521981 2.661295 8.542230 7.887407 47 H 11.236004 11.121716 4.658545 12.599929 12.499792 48 H 9.719740 8.742825 4.630248 10.947548 10.072678 21 22 23 24 25 21 C 0.000000 22 C 6.795156 0.000000 23 C 4.771419 8.808379 0.000000 24 C 7.865061 2.539849 9.756400 0.000000 25 C 2.085422 7.668801 5.240773 8.097171 0.000000 26 C 8.951319 3.033369 11.061275 1.399923 9.262718 27 C 8.009290 3.764322 9.693195 1.399943 7.890044 28 C 10.012489 4.414509 12.159444 2.420679 10.118201 29 C 9.177793 4.947191 10.925365 2.419320 8.874816 30 C 10.115932 5.210937 12.099599 2.793232 9.942943 31 C 11.369869 6.625885 13.374976 4.232002 11.050491 32 H 4.782622 4.236498 4.816759 5.695910 5.930031 33 H 3.252843 3.786352 6.107480 4.615428 3.884664 34 H 2.649434 4.391835 5.197443 5.900399 4.132650 35 H 6.312872 4.848784 5.739253 4.829005 6.495329 36 H 6.000518 5.800538 4.334693 6.358293 6.456205 37 H 6.885029 4.690664 5.945044 5.335843 7.533323 38 H 3.769561 5.598441 5.089487 5.571565 3.255229 39 H 4.705679 7.205743 3.376167 7.341339 4.283137 40 H 4.568674 8.496617 2.161315 9.963954 5.818892 41 H 5.673331 9.378635 2.138701 9.777898 5.352463 42 H 1.081237 6.813482 4.886581 8.203403 3.146458 43 H 7.510439 1.079581 9.776274 2.943217 8.450149 44 H 3.128909 8.522641 5.777477 8.712721 1.080161 45 H 9.111388 2.740141 11.309746 2.159696 9.645780 46 H 7.357793 4.017793 8.775298 2.142798 7.124745 47 H 10.892364 5.083701 13.157434 3.406421 11.058878 48 H 9.498836 5.889032 11.075270 3.405100 8.967523 26 27 28 29 30 26 C 0.000000 27 C 2.414930 0.000000 28 C 1.385681 2.790208 0.000000 29 C 2.786715 1.386774 2.424043 0.000000 30 C 2.408158 2.410367 1.399341 1.398569 0.000000 31 C 3.723059 3.726457 2.456168 2.458075 1.438771 32 H 6.811707 6.136295 8.077505 7.514771 8.386216 33 H 5.726725 4.867961 6.813038 6.106845 6.977350 34 H 6.937778 6.351850 8.161366 7.668360 8.484278 35 H 6.149462 4.616942 7.084066 5.798021 6.935068 36 H 7.638785 6.313237 8.688038 7.544287 8.648279 37 H 6.470111 5.527755 7.560020 6.767521 7.691252 38 H 6.911937 5.192691 7.761273 6.273264 7.484847 39 H 8.732169 6.922007 9.612669 7.997773 9.287836 40 H 11.137181 10.198043 12.368039 11.527030 12.548084 41 H 11.158787 9.412017 12.086831 10.489598 11.784038 42 H 9.220579 8.511323 10.363284 9.736269 10.598563 43 H 2.928201 4.302026 4.259638 5.302306 5.286558 44 H 9.883325 8.361014 10.636167 9.234105 10.339826 45 H 1.085137 3.401982 2.135878 3.871700 3.387837 46 H 3.390966 1.084059 3.874110 2.153906 3.399685 47 H 2.151363 3.874414 1.084267 3.403675 2.152793 48 H 3.871028 2.151432 3.403474 1.084361 2.151508 31 32 33 34 35 31 C 0.000000 32 H 9.794869 0.000000 33 H 8.299359 3.346763 0.000000 34 H 9.859991 2.581287 1.783982 0.000000 35 H 8.183004 3.061839 4.217227 4.679724 0.000000 36 H 9.929765 2.513623 4.729371 4.539108 1.779391 37 H 9.003472 2.495164 4.894308 4.838064 1.775526 38 H 8.659827 4.036978 2.534462 3.492878 3.422612 39 H 10.442570 4.260450 4.510923 4.671088 3.430438 40 H 13.911236 4.519537 6.127185 4.699026 6.509016 41 H 12.932956 5.748040 6.584146 6.227189 5.507715 42 H 11.900338 4.690268 3.647471 2.543065 6.700874 43 H 6.630353 5.175602 4.604271 5.153943 5.911279 44 H 11.357040 6.869302 4.772566 5.184012 7.110154 45 H 4.589939 6.838796 5.951528 6.954774 6.608851 46 H 4.609032 5.560352 4.351398 5.842552 3.768708 47 H 2.669352 8.959726 7.717277 9.008778 8.101178 48 H 2.671720 8.046782 6.585739 8.204681 6.025821 36 37 38 39 40 36 H 0.000000 37 H 1.775614 0.000000 38 H 3.937815 4.784850 0.000000 39 H 3.023663 4.585166 2.434563 0.000000 40 H 5.051929 6.249964 6.002391 4.954051 0.000000 41 H 4.432028 6.205250 4.771112 2.510135 4.292980 42 H 6.228862 7.004736 4.578411 5.359941 4.190858 43 H 6.847732 5.670742 6.574608 8.260717 9.333109 44 H 7.138242 8.292745 3.775583 4.651433 6.595140 45 H 7.946932 6.672676 7.444404 9.239987 11.180766 46 H 5.482940 4.925300 4.262506 5.894202 9.427522 47 H 9.673625 8.469765 8.799545 10.674543 13.280435 48 H 7.792653 7.187860 6.357990 7.973304 11.864956 41 42 43 44 45 41 H 0.000000 42 H 6.146263 0.000000 43 H 10.419794 7.460187 0.000000 44 H 5.564827 4.161805 9.306841 0.000000 45 H 11.598856 9.257726 2.284127 10.345848 0.000000 46 H 8.385543 7.926538 4.761795 7.566310 4.289964 47 H 13.141914 11.196837 4.722605 11.586226 2.467158 48 H 10.432821 10.149166 6.321671 9.210547 4.955971 46 47 48 46 H 0.000000 47 H 4.958345 0.000000 48 H 2.493901 4.293898 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2883680 0.0622828 0.0601676 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3111.0188922506 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : TetraHydroFuran, Eps= 7.425700 Eps(inf)= 1.974025 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.73D-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= 1009 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 1009 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= 41270043. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 1872. Iteration 1 A*A^-1 deviation from orthogonality is 2.78D-15 for 3354 1627. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 1872. Iteration 1 A^-1*A deviation from orthogonality is 3.77D-15 for 3679 241. Error on total polarization charges = 0.00946 SCF Done: E(RM062X) = -1794.87984541 A.U. after 14 cycles NFock= 14 Conv=0.46D-08 -V/T= 2.0070 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Alpha occ. eigenvalues -- -89.96845 -25.28646 -25.27497 -19.64760 -14.86439 Alpha occ. eigenvalues -- -14.80422 -14.77315 -14.77243 -14.76422 -10.65501 Alpha occ. eigenvalues -- -10.65072 -10.63738 -10.62860 -10.62750 -10.60804 Alpha occ. eigenvalues -- -10.60780 -10.60056 -10.60007 -10.59921 -10.59217 Alpha occ. eigenvalues -- -10.58479 -10.58040 -10.57875 -10.57761 -10.57423 Alpha occ. eigenvalues -- -10.57237 -10.57119 -10.57061 -10.56650 -10.56461 Alpha occ. eigenvalues -- -10.54100 -8.31463 -6.23432 -6.23212 -6.23028 Alpha occ. eigenvalues -- -1.38234 -1.37648 -1.21547 -1.16435 -1.09007 Alpha occ. eigenvalues -- -1.02600 -1.02364 -0.98799 -0.98539 -0.96021 Alpha occ. eigenvalues -- -0.92977 -0.90549 -0.89885 -0.87184 -0.86545 Alpha occ. eigenvalues -- -0.86393 -0.84322 -0.82277 -0.76572 -0.74401 Alpha occ. eigenvalues -- -0.73046 -0.72681 -0.72432 -0.71381 -0.69272 Alpha occ. eigenvalues -- -0.68599 -0.67030 -0.65508 -0.63883 -0.62981 Alpha occ. eigenvalues -- -0.62376 -0.61716 -0.60648 -0.59590 -0.58069 Alpha occ. eigenvalues -- -0.57632 -0.57234 -0.56706 -0.55590 -0.54681 Alpha occ. eigenvalues -- -0.54074 -0.53721 -0.52811 -0.52320 -0.51355 Alpha occ. eigenvalues -- -0.51052 -0.50780 -0.50403 -0.50122 -0.49339 Alpha occ. eigenvalues -- -0.48428 -0.47546 -0.47165 -0.46853 -0.46080 Alpha occ. eigenvalues -- -0.44908 -0.44740 -0.43954 -0.43390 -0.43125 Alpha occ. eigenvalues -- -0.42940 -0.42804 -0.42204 -0.41962 -0.41287 Alpha occ. eigenvalues -- -0.40129 -0.39696 -0.37354 -0.36550 -0.35770 Alpha occ. eigenvalues -- -0.35437 -0.34236 -0.34112 -0.33269 -0.32585 Alpha occ. eigenvalues -- -0.31933 -0.30494 -0.27973 Alpha virt. eigenvalues -- -0.03323 0.00419 0.01528 0.01901 0.02799 Alpha virt. eigenvalues -- 0.03923 0.04788 0.07940 0.07991 0.08834 Alpha virt. eigenvalues -- 0.12139 0.12667 0.13471 0.14395 0.15109 Alpha virt. eigenvalues -- 0.15756 0.16166 0.16977 0.17642 0.18375 Alpha virt. eigenvalues -- 0.18691 0.19064 0.19148 0.19685 0.20423 Alpha virt. eigenvalues -- 0.21055 0.21108 0.21397 0.22369 0.22881 Alpha virt. eigenvalues -- 0.23008 0.23430 0.24416 0.24637 0.25069 Alpha virt. eigenvalues -- 0.25555 0.26011 0.26327 0.27317 0.28829 Alpha virt. eigenvalues -- 0.29298 0.29465 0.29868 0.30987 0.31445 Alpha virt. eigenvalues -- 0.32854 0.33520 0.33887 0.34526 0.36185 Alpha virt. eigenvalues -- 0.36783 0.37150 0.38309 0.39381 0.40867 Alpha virt. eigenvalues -- 0.41612 0.42026 0.42834 0.44333 0.44627 Alpha virt. eigenvalues -- 0.47615 0.47831 0.48618 0.49636 0.52470 Alpha virt. eigenvalues -- 0.52846 0.54083 0.54167 0.54941 0.55842 Alpha virt. eigenvalues -- 0.56013 0.56236 0.56802 0.57243 0.58001 Alpha virt. eigenvalues -- 0.58317 0.59000 0.59197 0.59366 0.60349 Alpha virt. eigenvalues -- 0.60546 0.61493 0.61910 0.62450 0.62545 Alpha virt. eigenvalues -- 0.62855 0.63174 0.63714 0.63913 0.64436 Alpha virt. eigenvalues -- 0.65513 0.65646 0.66309 0.66547 0.67506 Alpha virt. eigenvalues -- 0.67909 0.69315 0.69761 0.70093 0.70259 Alpha virt. eigenvalues -- 0.70535 0.70859 0.71193 0.71570 0.72519 Alpha virt. eigenvalues -- 0.73192 0.74654 0.75331 0.76265 0.77056 Alpha virt. eigenvalues -- 0.77402 0.78047 0.78885 0.79715 0.80517 Alpha virt. eigenvalues -- 0.81091 0.81916 0.82695 0.83028 0.83293 Alpha virt. eigenvalues -- 0.83504 0.84051 0.84267 0.85051 0.85557 Alpha virt. eigenvalues -- 0.86418 0.87021 0.87459 0.87913 0.88230 Alpha virt. eigenvalues -- 0.88781 0.89034 0.89271 0.90207 0.90781 Alpha virt. eigenvalues -- 0.91365 0.91445 0.92357 0.92545 0.92818 Alpha virt. eigenvalues -- 0.93485 0.93854 0.94906 0.95108 0.95438 Alpha virt. eigenvalues -- 0.96584 0.97853 0.98042 0.99242 0.99828 Alpha virt. eigenvalues -- 1.00042 1.00899 1.02064 1.02609 1.03385 Alpha virt. eigenvalues -- 1.03866 1.04306 1.04970 1.05949 1.06653 Alpha virt. eigenvalues -- 1.07995 1.08642 1.09172 1.11031 1.12705 Alpha virt. eigenvalues -- 1.14266 1.15348 1.16471 1.17236 1.18484 Alpha virt. eigenvalues -- 1.19085 1.19819 1.20758 1.21130 1.21781 Alpha virt. eigenvalues -- 1.23029 1.24052 1.25465 1.27037 1.27320 Alpha virt. eigenvalues -- 1.27886 1.28703 1.29032 1.30029 1.31438 Alpha virt. eigenvalues -- 1.31963 1.32729 1.34344 1.35478 1.36637 Alpha virt. eigenvalues -- 1.36989 1.37811 1.39061 1.39739 1.41105 Alpha virt. eigenvalues -- 1.41642 1.42043 1.42258 1.43027 1.43359 Alpha virt. eigenvalues -- 1.43667 1.43776 1.44294 1.45008 1.45797 Alpha virt. eigenvalues -- 1.47909 1.48273 1.48753 1.49227 1.49354 Alpha virt. eigenvalues -- 1.50217 1.51647 1.52568 1.54032 1.54496 Alpha virt. eigenvalues -- 1.55738 1.56638 1.57215 1.57827 1.58661 Alpha virt. eigenvalues -- 1.60967 1.63364 1.65791 1.65862 1.67117 Alpha virt. eigenvalues -- 1.68174 1.70288 1.71424 1.72332 1.74142 Alpha virt. eigenvalues -- 1.76217 1.76940 1.78708 1.79023 1.79841 Alpha virt. eigenvalues -- 1.80778 1.80864 1.81930 1.82506 1.83789 Alpha virt. eigenvalues -- 1.84396 1.84856 1.85541 1.85859 1.86183 Alpha virt. eigenvalues -- 1.87391 1.87582 1.89055 1.89790 1.90457 Alpha virt. eigenvalues -- 1.91049 1.91555 1.92905 1.94499 1.95883 Alpha virt. eigenvalues -- 1.96110 1.96973 1.97025 1.97461 1.97632 Alpha virt. eigenvalues -- 1.98176 1.98394 1.99859 2.00254 2.01009 Alpha virt. eigenvalues -- 2.01209 2.01478 2.02756 2.03177 2.04203 Alpha virt. eigenvalues -- 2.04987 2.05445 2.05730 2.07944 2.09009 Alpha virt. eigenvalues -- 2.09406 2.09821 2.10406 2.10879 2.11681 Alpha virt. eigenvalues -- 2.13010 2.13571 2.14149 2.14436 2.15652 Alpha virt. eigenvalues -- 2.16432 2.16757 2.18885 2.19590 2.20106 Alpha virt. eigenvalues -- 2.21948 2.22348 2.24634 2.25131 2.26164 Alpha virt. eigenvalues -- 2.27124 2.28003 2.28242 2.28993 2.29542 Alpha virt. eigenvalues -- 2.30502 2.30658 2.31221 2.32158 2.32266 Alpha virt. eigenvalues -- 2.33174 2.34466 2.34541 2.36169 2.36449 Alpha virt. eigenvalues -- 2.38249 2.38601 2.38733 2.40357 2.40838 Alpha virt. eigenvalues -- 2.41968 2.42308 2.42886 2.43716 2.44336 Alpha virt. eigenvalues -- 2.44888 2.46620 2.47543 2.48158 2.49114 Alpha virt. eigenvalues -- 2.50174 2.51080 2.51757 2.52069 2.53240 Alpha virt. eigenvalues -- 2.53708 2.55115 2.55868 2.55946 2.57503 Alpha virt. eigenvalues -- 2.58781 2.59470 2.59968 2.60378 2.60610 Alpha virt. eigenvalues -- 2.60967 2.61461 2.62251 2.63620 2.64347 Alpha virt. eigenvalues -- 2.64821 2.66414 2.66804 2.67645 2.68014 Alpha virt. eigenvalues -- 2.68579 2.70293 2.70900 2.70984 2.71541 Alpha virt. eigenvalues -- 2.73922 2.74784 2.76436 2.77047 2.78175 Alpha virt. eigenvalues -- 2.78424 2.79713 2.81065 2.81773 2.84306 Alpha virt. eigenvalues -- 2.84775 2.85851 2.86117 2.87852 2.89666 Alpha virt. eigenvalues -- 2.90471 2.92231 2.92561 2.94264 2.96374 Alpha virt. eigenvalues -- 2.98469 2.99050 3.02707 3.05635 3.05819 Alpha virt. eigenvalues -- 3.06343 3.08392 3.10766 3.11675 3.13364 Alpha virt. eigenvalues -- 3.16172 3.18184 3.19746 3.20165 3.20220 Alpha virt. eigenvalues -- 3.22343 3.24076 3.26323 3.29560 3.30533 Alpha virt. eigenvalues -- 3.35279 3.35750 3.37440 3.39293 3.45193 Alpha virt. eigenvalues -- 3.45548 3.46234 3.47118 3.49815 3.51068 Alpha virt. eigenvalues -- 3.51754 3.55677 3.57511 3.77578 3.81967 Alpha virt. eigenvalues -- 3.82815 4.01003 4.04243 4.06866 4.09920 Alpha virt. eigenvalues -- 4.10248 4.11728 4.15182 4.16718 4.17138 Alpha virt. eigenvalues -- 4.18653 4.20135 4.24966 4.29537 4.33637 Alpha virt. eigenvalues -- 4.37855 4.38325 4.43079 4.43675 4.45162 Alpha virt. eigenvalues -- 4.45832 4.50217 4.53622 4.61889 4.64878 Alpha virt. eigenvalues -- 4.65335 4.77569 4.87896 4.91642 5.33559 Alpha virt. eigenvalues -- 5.75876 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 S 15.327466 -0.000084 -0.000000 0.000073 0.000111 -0.089279 2 F -0.000084 9.119170 -0.000001 0.000016 -0.001606 -0.000001 3 F -0.000000 -0.000001 9.093391 0.000000 -0.000000 -0.000000 4 O 0.000073 0.000016 0.000000 8.249611 -0.004333 0.002850 5 N 0.000111 -0.001606 -0.000000 -0.004333 6.799811 0.000012 6 N -0.089279 -0.000001 -0.000000 0.002850 0.000012 6.895167 7 N -0.000002 -0.000007 -0.000000 -0.013055 0.260670 0.000002 8 N 0.000000 0.000027 -0.000000 -0.000009 -0.083839 0.000000 9 N -0.000000 0.000000 0.000000 -0.000000 0.000000 -0.000000 10 C -0.003885 0.001170 0.000000 0.227009 -0.044358 -0.003446 11 C -0.061931 -0.005263 -0.000000 -0.066795 0.003859 -0.065581 12 C 0.003593 -0.001130 -0.000000 -0.049148 0.232710 -0.003474 13 C -0.000245 -0.061079 0.000033 -0.061463 -0.015584 0.000020 14 C 0.003389 0.000086 -0.000000 -0.003671 -0.000094 -0.006469 15 C 0.316806 -0.000028 0.000000 -0.002871 0.000467 0.457175 16 C -0.000061 0.268870 0.003206 0.003065 0.000574 -0.000001 17 C 0.000004 0.002867 0.003128 -0.007376 0.000286 0.000003 18 C -0.084012 -0.000000 0.000000 0.000313 -0.000005 0.437309 19 C -0.000001 -0.039707 -0.039413 -0.000048 0.000040 0.000000 20 C -0.000000 -0.000013 -0.042464 0.000903 0.000017 0.000000 21 C -0.000003 0.000790 0.000000 -0.000178 0.383222 -0.000000 22 C 0.323081 0.000000 0.000000 -0.000013 -0.000001 -0.117987 23 C -0.000000 0.002398 0.286793 -0.000016 0.000018 0.000000 24 C 0.003820 0.000000 -0.000000 0.000021 -0.000000 -0.070932 25 C 0.000000 -0.000002 0.000000 0.000164 -0.119722 -0.000000 26 C 0.000230 0.000000 0.000000 0.000000 0.000000 0.004830 27 C 0.000106 -0.000000 0.000000 -0.000099 0.000000 -0.009014 28 C -0.000001 -0.000000 0.000000 -0.000000 0.000000 -0.000117 29 C 0.000016 -0.000000 0.000000 -0.000000 0.000000 0.000755 30 C -0.000001 0.000000 0.000000 0.000000 -0.000000 -0.000012 31 C -0.000000 0.000000 0.000000 -0.000000 -0.000000 -0.000000 32 H -0.001039 0.010229 0.000000 0.003161 0.000008 0.003803 33 H -0.002181 0.000200 0.000000 -0.000492 -0.037172 0.001630 34 H 0.002044 0.008647 0.000000 0.003542 -0.032753 0.000211 35 H 0.000222 -0.000001 -0.000000 0.006767 -0.000002 0.007538 36 H -0.000159 0.000005 0.000000 -0.000446 -0.000001 0.000284 37 H 0.000809 0.000000 0.000000 0.000225 0.000001 -0.000328 38 H 0.000006 0.000002 0.000000 0.293316 -0.006342 -0.000006 39 H -0.000000 -0.000020 -0.000021 0.016758 0.000033 -0.000000 40 H 0.000000 -0.000778 -0.001737 0.000000 0.000001 -0.000000 41 H 0.000000 0.000001 -0.001120 0.000003 -0.000001 0.000000 42 H -0.000000 0.001750 -0.000000 -0.000000 -0.043029 -0.000000 43 H -0.029002 0.000000 -0.000000 -0.000000 0.000000 0.003892 44 H 0.000000 -0.000000 0.000000 0.000003 0.004955 0.000000 45 H -0.000005 0.000000 0.000000 0.000000 0.000000 0.000013 46 H 0.000101 -0.000000 -0.000000 0.000427 -0.000000 0.014442 47 H -0.000000 0.000000 0.000000 -0.000000 0.000000 0.000001 48 H -0.000000 -0.000000 0.000000 -0.000000 0.000000 -0.000003 7 8 9 10 11 12 1 S -0.000002 0.000000 -0.000000 -0.003885 -0.061931 0.003593 2 F -0.000007 0.000027 0.000000 0.001170 -0.005263 -0.001130 3 F -0.000000 -0.000000 0.000000 0.000000 -0.000000 -0.000000 4 O -0.013055 -0.000009 -0.000000 0.227009 -0.066795 -0.049148 5 N 0.260670 -0.083839 0.000000 -0.044358 0.003859 0.232710 6 N 0.000002 0.000000 -0.000000 -0.003446 -0.065581 -0.003474 7 N 6.846415 -0.068239 -0.000000 -0.000294 0.000075 -0.058840 8 N -0.068239 6.759882 0.000000 -0.000121 0.000000 0.005360 9 N -0.000000 0.000000 6.712711 -0.000000 0.000000 0.000000 10 C -0.000294 -0.000121 -0.000000 4.936113 0.355317 0.340490 11 C 0.000075 0.000000 0.000000 0.355317 5.124194 -0.054563 12 C -0.058840 0.005360 0.000000 0.340490 -0.054563 5.028779 13 C -0.000997 -0.000782 -0.000000 0.284442 -0.070888 -0.071502 14 C -0.000001 -0.000000 -0.000000 -0.045613 0.358022 0.005438 15 C -0.000019 0.000000 0.000000 -0.044538 0.319660 -0.008538 16 C 0.000078 -0.000326 0.000000 -0.047709 0.001050 -0.005325 17 C 0.000782 -0.000119 -0.000000 -0.042154 -0.004195 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-0.000000 -0.000000 0.000000 0.000168 0.000000 -0.000000 36 H -0.000000 -0.000000 -0.000000 -0.000000 0.000000 0.000000 37 H -0.000000 -0.000000 -0.000000 -0.000001 -0.000000 0.000000 38 H 0.000000 -0.000029 -0.000000 0.000001 0.000000 0.000000 39 H 0.000000 -0.000002 -0.000000 -0.000000 0.000000 0.000000 40 H 0.000000 -0.000000 -0.000000 -0.000000 0.000000 0.000000 41 H 0.000000 -0.000000 -0.000000 -0.000000 -0.000000 0.000000 42 H -0.000000 -0.000092 -0.000000 -0.000000 0.000000 0.000000 43 H 0.466916 -0.000000 0.001545 -0.000008 -0.000000 0.000000 44 H -0.000000 0.497585 -0.000000 -0.000000 -0.000000 0.000000 45 H 0.001545 -0.000000 0.539197 -0.000126 -0.003983 0.000015 46 H -0.000008 -0.000000 -0.000126 0.520731 0.000014 -0.003962 47 H -0.000000 -0.000000 -0.003983 0.000014 0.518156 -0.000128 48 H 0.000000 0.000000 0.000015 -0.003962 -0.000128 0.519472 Mulliken charges: 1 1 S 0.290012 2 F -0.306509 3 F -0.301795 4 O -0.598217 5 N -0.297950 6 N -0.463288 7 N -0.327763 8 N -0.514269 9 N -0.512720 10 C 0.234035 11 C -0.126367 12 C -0.088626 13 C 0.001426 14 C -0.347356 15 C 0.039669 16 C 0.315187 17 C -0.148404 18 C 0.239091 19 C -0.221823 20 C -0.178203 21 C 0.272337 22 C -0.380835 23 C 0.350651 24 C 0.063203 25 C 0.213535 26 C -0.153170 27 C -0.145322 28 C -0.113254 29 C -0.108118 30 C 0.043053 31 C 0.258064 32 H 0.144894 33 H 0.185369 34 H 0.171126 35 H 0.154736 36 H 0.131771 37 H 0.136708 38 H 0.360208 39 H 0.161938 40 H 0.177658 41 H 0.163637 42 H 0.196242 43 H 0.198662 44 H 0.172765 45 H 0.152717 46 H 0.165947 47 H 0.170055 48 H 0.169293 Sum of Mulliken charges = -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 S 0.290012 2 F -0.306509 3 F -0.301795 4 O -0.238009 5 N -0.297950 6 N -0.463288 7 N -0.327763 8 N -0.514269 9 N -0.512720 10 C 0.234035 11 C 0.018526 12 C 0.267869 13 C 0.001426 14 C 0.075859 15 C 0.039669 16 C 0.315187 17 C 0.013534 18 C 0.239091 19 C -0.044165 20 C -0.014566 21 C 0.468579 22 C -0.182173 23 C 0.350651 24 C 0.063203 25 C 0.386300 26 C -0.000453 27 C 0.020625 28 C 0.056801 29 C 0.061175 30 C 0.043053 31 C 0.258064 Electronic spatial extent (au): = 17287.9470 Charge= -0.0000 electrons Dipole moment (field-independent basis, Debye): X= -4.6277 Y= -3.0908 Z= 4.9471 Tot= 7.4460 Quadrupole moment (field-independent basis, Debye-Ang): XX= -250.0974 YY= -190.5741 ZZ= -166.5236 XY= -2.6865 XZ= 26.3071 YZ= -6.3974 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -47.6991 YY= 11.8243 ZZ= 35.8748 XY= -2.6865 XZ= 26.3071 YZ= -6.3974 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -566.6617 YYY= 17.1591 ZZZ= -40.0952 XYY= 11.5835 XXY= -133.7586 XXZ= 217.7540 XZZ= -28.6690 YZZ= 13.3472 YYZ= -37.3003 XYZ= 22.4688 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -25436.3721 YYYY= -2709.7292 ZZZZ= -1981.1641 XXXY= -420.8315 XXXZ= 1679.3838 YYYX= 446.9238 YYYZ= 33.5053 ZZZX= 82.3580 ZZZY= 123.0192 XXYY= -3837.6781 XXZZ= -3423.3893 YYZZ= -792.2777 XXYZ= 40.2873 YYXZ= 69.2500 ZZXY= 10.3526 N-N= 3.111018892251D+03 E-N=-1.042216651786D+04 KE= 1.782478180746D+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 0.000898129 0.000420582 -0.001200276 2 9 -0.000262070 0.000042111 -0.001373106 3 9 -0.002126366 -0.000229822 -0.000576369 4 8 0.001060605 0.001103163 -0.001335649 5 7 -0.001909252 0.000843467 0.000710875 6 7 0.000915400 0.000334434 -0.001609909 7 7 -0.000917115 0.001105399 0.000402563 8 7 -0.000417927 0.001104012 -0.001032718 9 7 0.001041542 0.000317551 -0.000506882 10 6 -0.001038456 -0.000690399 0.001603685 11 6 -0.000430617 -0.000054082 0.000467752 12 6 0.000407264 -0.001192691 0.000737550 13 6 0.000237422 0.000125720 -0.000413664 14 6 -0.000182853 -0.000010374 0.000371338 15 6 -0.001638658 -0.000610571 0.002161560 16 6 0.000315164 -0.000299115 0.001665375 17 6 0.000563619 0.000023702 0.000155720 18 6 0.000159241 -0.000033241 0.000517382 19 6 -0.000742438 -0.000018044 0.000020707 20 6 -0.000921127 0.000072875 -0.000755526 21 6 0.001910911 -0.003828419 0.002325611 22 6 -0.000051340 -0.000146096 0.000073943 23 6 0.003139314 0.000272864 0.000937155 24 6 -0.000538456 0.000008486 0.000126046 25 6 0.000950021 0.001378059 -0.002607977 26 6 0.000363792 -0.000463254 0.001121753 27 6 0.000269210 0.000053145 -0.000157727 28 6 0.001212896 -0.000054243 0.000600134 29 6 -0.000075199 0.000597968 -0.001912941 30 6 -0.000524690 -0.000156726 0.000276442 31 6 -0.001684676 -0.000456733 0.000654005 32 1 0.000367335 -0.000029312 -0.000394642 33 1 -0.000287229 0.000304283 0.000343227 34 1 0.000186733 0.000270875 -0.000168143 35 1 -0.000163458 -0.000410047 -0.000341141 36 1 0.000131027 -0.000049432 -0.000071406 37 1 -0.000127233 0.000065429 0.000016735 38 1 -0.000457836 -0.000160075 -0.000501748 39 1 -0.000511913 0.000129152 -0.000337334 40 1 0.000058743 -0.000061959 0.000258700 41 1 0.000289522 0.000047480 -0.000231944 42 1 0.000237148 -0.000037437 0.000130171 43 1 -0.000012984 -0.000147085 0.000371186 44 1 0.000065207 0.000125339 -0.000280885 45 1 0.000234318 0.000247700 -0.000229271 46 1 0.000733888 0.000349266 -0.000397367 47 1 -0.000320927 -0.000176918 0.000426543 48 1 -0.000405632 -0.000026990 -0.000039532 ------------------------------------------------------------------- Cartesian Forces: Max 0.003828419 RMS 0.000866753 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.003328467 RMS 0.000551198 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 0.00346 0.00361 0.00680 Eigenvalues --- 0.01045 0.01100 0.01244 0.01406 0.01576 Eigenvalues --- 0.01576 0.01637 0.01689 0.01710 0.01787 Eigenvalues --- 0.01999 0.02094 0.02103 0.02149 0.02155 Eigenvalues --- 0.02172 0.02182 0.02184 0.02185 0.02201 Eigenvalues --- 0.02209 0.02215 0.02235 0.02238 0.02244 Eigenvalues --- 0.02270 0.02275 0.02287 0.02293 0.02382 Eigenvalues --- 0.02484 0.02536 0.02569 0.03942 0.04446 Eigenvalues --- 0.04745 0.04976 0.05441 0.05650 0.05758 Eigenvalues --- 0.05768 0.06259 0.06940 0.09200 0.12613 Eigenvalues --- 0.15998 0.15999 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 0.16519 Eigenvalues --- 0.16695 0.17010 0.18022 0.22000 0.22007 Eigenvalues --- 0.22378 0.22971 0.23130 0.23506 0.23683 Eigenvalues --- 0.23936 0.24000 0.24618 0.24751 0.24999 Eigenvalues --- 0.24999 0.24999 0.25000 0.25000 0.25000 Eigenvalues --- 0.25000 0.25000 0.27113 0.27869 0.29261 Eigenvalues --- 0.29365 0.30106 0.31704 0.33133 0.34134 Eigenvalues --- 0.34455 0.34524 0.34569 0.34775 0.34784 Eigenvalues --- 0.35175 0.35381 0.35473 0.35484 0.35508 Eigenvalues --- 0.35540 0.35617 0.35695 0.35845 0.35975 Eigenvalues --- 0.36045 0.38389 0.39755 0.41880 0.42500 Eigenvalues --- 0.42958 0.43218 0.44938 0.45680 0.45746 Eigenvalues --- 0.46711 0.46763 0.47367 0.47375 0.47517 Eigenvalues --- 0.47690 0.47986 0.48209 0.49301 0.52124 Eigenvalues --- 0.52707 0.54210 0.54938 0.57891 0.58476 Eigenvalues --- 0.61454 0.66084 1.29497 RFO step: Lambda=-4.08481122D-04 EMin= 2.30000000D-03 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.05809683 RMS(Int)= 0.00070990 Iteration 2 RMS(Cart)= 0.00138315 RMS(Int)= 0.00000468 Iteration 3 RMS(Cart)= 0.00000094 RMS(Int)= 0.00000466 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30329 -0.00089 0.00000 -0.00285 -0.00284 3.30044 R2 3.24584 -0.00076 0.00000 -0.00263 -0.00263 3.24321 R3 2.55841 -0.00139 0.00000 -0.00256 -0.00256 2.55585 R4 2.52650 0.00221 0.00000 0.00382 0.00382 2.53032 R5 2.65348 0.00208 0.00000 0.00463 0.00463 2.65811 R6 1.83928 -0.00001 0.00000 -0.00002 -0.00002 1.83927 R7 2.54789 0.00151 0.00000 0.00242 0.00242 2.55031 R8 2.73803 0.00068 0.00000 0.00176 0.00176 2.73979 R9 2.53983 -0.00192 0.00000 -0.00353 -0.00353 2.53630 R10 2.44409 0.00227 0.00000 0.00346 0.00346 2.44756 R11 2.60690 0.00127 0.00000 0.00275 0.00275 2.60965 R12 2.49906 -0.00071 0.00000 -0.00120 -0.00120 2.49786 R13 2.49270 0.00333 0.00000 0.00555 0.00555 2.49826 R14 2.55913 0.00130 0.00000 0.00267 0.00267 2.56181 R15 2.18721 0.00120 0.00000 0.00093 0.00093 2.18813 R16 2.94120 0.00054 0.00000 0.00199 0.00199 2.94319 R17 2.92426 0.00047 0.00000 0.00170 0.00170 2.92597 R18 2.89462 0.00010 0.00000 0.00033 0.00033 2.89495 R19 2.89248 0.00024 0.00000 0.00081 0.00081 2.89330 R20 2.84689 0.00064 0.00000 0.00203 0.00203 2.84892 R21 2.07105 -0.00048 0.00000 -0.00141 -0.00141 2.06964 R22 2.06569 -0.00017 0.00000 -0.00050 -0.00050 2.06518 R23 2.06027 -0.00031 0.00000 -0.00088 -0.00088 2.05939 R24 2.63178 0.00033 0.00000 0.00072 0.00072 2.63250 R25 2.63662 0.00056 0.00000 0.00124 0.00124 2.63786 R26 2.06042 -0.00003 0.00000 -0.00010 -0.00010 2.06032 R27 2.06456 -0.00008 0.00000 -0.00024 -0.00024 2.06432 R28 2.06381 -0.00010 0.00000 -0.00028 -0.00028 2.06353 R29 2.61442 0.00014 0.00000 0.00027 0.00027 2.61469 R30 2.62935 0.00023 0.00000 0.00050 0.00050 2.62985 R31 2.04808 -0.00008 0.00000 -0.00022 -0.00022 2.04786 R32 2.58513 0.00005 0.00000 -0.00002 -0.00003 2.58510 R33 2.78691 0.00034 0.00000 0.00097 0.00097 2.78788 R34 2.62094 0.00011 0.00000 0.00021 0.00021 2.62116 R35 2.04561 0.00016 0.00000 0.00045 0.00045 2.04606 R36 2.61853 0.00016 0.00000 0.00032 0.00032 2.61885 R37 2.04685 0.00013 0.00000 0.00036 0.00036 2.04721 R38 2.04324 0.00004 0.00000 0.00011 0.00011 2.04336 R39 2.04011 0.00028 0.00000 0.00077 0.00077 2.04088 R40 2.64547 0.00099 0.00000 0.00217 0.00217 2.64764 R41 2.64551 0.00126 0.00000 0.00276 0.00276 2.64827 R42 2.04121 0.00028 0.00000 0.00078 0.00078 2.04199 R43 2.61856 -0.00012 0.00000 -0.00023 -0.00023 2.61833 R44 2.05061 -0.00030 0.00000 -0.00086 -0.00086 2.04975 R45 2.62062 -0.00032 0.00000 -0.00069 -0.00069 2.61993 R46 2.04858 -0.00040 0.00000 -0.00112 -0.00112 2.04745 R47 2.64437 0.00091 0.00000 0.00199 0.00199 2.64636 R48 2.04897 -0.00004 0.00000 -0.00010 -0.00010 2.04887 R49 2.64291 0.00058 0.00000 0.00125 0.00125 2.64416 R50 2.04915 0.00001 0.00000 0.00004 0.00004 2.04918 R51 2.71888 -0.00066 0.00000 -0.00166 -0.00166 2.71723 A1 1.55772 0.00093 0.00000 0.00276 0.00276 1.56047 A2 1.87792 0.00022 0.00000 0.00139 0.00139 1.87931 A3 2.09579 0.00017 0.00000 0.00120 0.00119 2.09698 A4 1.91088 0.00052 0.00000 0.00166 0.00166 1.91253 A5 2.26779 -0.00068 0.00000 -0.00220 -0.00220 2.26559 A6 1.95325 -0.00059 0.00000 -0.00116 -0.00116 1.95209 A7 1.79079 0.00140 0.00000 0.00474 0.00474 1.79552 A8 1.78947 0.00112 0.00000 0.00633 0.00632 1.79580 A9 1.87080 0.00047 0.00000 0.00483 0.00483 1.87563 A10 1.90134 0.00015 0.00000 0.00225 0.00225 1.90360 A11 1.93087 -0.00044 0.00000 -0.00371 -0.00371 1.92717 A12 1.92184 -0.00038 0.00000 -0.00160 -0.00161 1.92023 A13 1.90810 -0.00003 0.00000 -0.00136 -0.00136 1.90674 A14 1.93002 0.00023 0.00000 -0.00027 -0.00028 1.92974 A15 1.93651 0.00022 0.00000 0.00353 0.00350 1.94001 A16 1.94559 0.00014 0.00000 0.00437 0.00434 1.94994 A17 1.85823 -0.00006 0.00000 -0.00220 -0.00219 1.85604 A18 1.91795 0.00010 0.00000 0.00327 0.00324 1.92119 A19 1.91905 -0.00034 0.00000 -0.00690 -0.00690 1.91215 A20 1.88491 -0.00007 0.00000 -0.00263 -0.00263 1.88228 A21 1.92958 -0.00011 0.00000 -0.00031 -0.00031 1.92927 A22 1.90141 -0.00030 0.00000 -0.00292 -0.00292 1.89849 A23 1.87968 0.00003 0.00000 -0.00057 -0.00058 1.87910 A24 1.88807 0.00047 0.00000 0.00432 0.00432 1.89239 A25 1.95202 0.00006 0.00000 0.00091 0.00091 1.95293 A26 1.91265 -0.00017 0.00000 -0.00161 -0.00162 1.91104 A27 2.13616 -0.00048 0.00000 -0.00196 -0.00196 2.13419 A28 2.11230 0.00041 0.00000 0.00157 0.00157 2.11387 A29 2.03472 0.00007 0.00000 0.00040 0.00040 2.03512 A30 1.90913 0.00082 0.00000 0.00582 0.00581 1.91495 A31 1.92950 0.00004 0.00000 -0.00015 -0.00016 1.92934 A32 1.92059 -0.00021 0.00000 -0.00157 -0.00157 1.91902 A33 1.90605 -0.00039 0.00000 -0.00192 -0.00192 1.90413 A34 1.90046 -0.00022 0.00000 -0.00055 -0.00055 1.89991 A35 1.89779 -0.00006 0.00000 -0.00169 -0.00169 1.89610 A36 1.98893 -0.00044 0.00000 -0.00122 -0.00123 1.98770 A37 2.11624 -0.00024 0.00000 -0.00119 -0.00121 2.11503 A38 2.17800 0.00068 0.00000 0.00247 0.00246 2.18045 A39 2.07505 -0.00015 0.00000 -0.00062 -0.00062 2.07443 A40 2.04774 0.00015 0.00000 0.00058 0.00058 2.04832 A41 2.16037 0.00000 0.00000 0.00006 0.00006 2.16042 A42 2.12715 -0.00001 0.00000 0.00012 0.00012 2.12727 A43 2.05639 0.00062 0.00000 0.00379 0.00379 2.06018 A44 2.09960 -0.00061 0.00000 -0.00387 -0.00388 2.09572 A45 2.00221 0.00011 0.00000 0.00055 0.00054 2.00275 A46 2.07172 0.00111 0.00000 0.00441 0.00440 2.07612 A47 2.20921 -0.00122 0.00000 -0.00490 -0.00490 2.20430 A48 2.04411 -0.00031 0.00000 -0.00142 -0.00142 2.04269 A49 2.11577 -0.00007 0.00000 -0.00067 -0.00067 2.11509 A50 2.12331 0.00038 0.00000 0.00210 0.00210 2.12541 A51 2.06947 -0.00040 0.00000 -0.00173 -0.00173 2.06773 A52 2.12704 -0.00016 0.00000 -0.00135 -0.00135 2.12569 A53 2.08667 0.00056 0.00000 0.00309 0.00309 2.08976 A54 1.92845 -0.00123 0.00000 -0.00509 -0.00509 1.92335 A55 2.13792 0.00042 0.00000 0.00129 0.00129 2.13922 A56 2.21681 0.00082 0.00000 0.00380 0.00380 2.22061 A57 1.92264 -0.00001 0.00000 -0.00088 -0.00088 1.92175 A58 2.11267 -0.00028 0.00000 -0.00131 -0.00131 2.11136 A59 2.24783 0.00028 0.00000 0.00219 0.00219 2.25002 A60 2.06835 -0.00022 0.00000 -0.00090 -0.00090 2.06745 A61 2.08429 -0.00042 0.00000 -0.00168 -0.00169 2.08260 A62 2.13055 0.00064 0.00000 0.00258 0.00258 2.13313 A63 2.12205 -0.00110 0.00000 -0.00445 -0.00445 2.11760 A64 2.08069 0.00107 0.00000 0.00421 0.00421 2.08490 A65 2.08044 0.00004 0.00000 0.00025 0.00025 2.08069 A66 2.00495 -0.00180 0.00000 -0.00751 -0.00752 1.99743 A67 2.12364 0.00075 0.00000 0.00284 0.00284 2.12648 A68 2.15458 0.00105 0.00000 0.00468 0.00468 2.15926 A69 2.10633 -0.00014 0.00000 -0.00045 -0.00045 2.10587 A70 2.09739 0.00032 0.00000 0.00183 0.00183 2.09922 A71 2.07937 -0.00019 0.00000 -0.00135 -0.00135 2.07802 A72 2.10296 0.00036 0.00000 0.00171 0.00170 2.10466 A73 2.07132 0.00064 0.00000 0.00429 0.00429 2.07560 A74 2.10891 -0.00101 0.00000 -0.00599 -0.00599 2.10292 A75 2.08902 -0.00046 0.00000 -0.00194 -0.00194 2.08708 A76 2.10603 -0.00034 0.00000 -0.00261 -0.00261 2.10341 A77 2.08812 0.00081 0.00000 0.00456 0.00456 2.09268 A78 2.09179 -0.00086 0.00000 -0.00386 -0.00386 2.08793 A79 2.10437 0.00001 0.00000 -0.00068 -0.00068 2.10370 A80 2.08703 0.00085 0.00000 0.00453 0.00453 2.09156 A81 2.09580 0.00106 0.00000 0.00431 0.00431 2.10011 A82 2.09188 -0.00031 0.00000 -0.00130 -0.00130 2.09058 A83 2.09550 -0.00074 0.00000 -0.00301 -0.00301 2.09250 A84 3.14033 0.00004 0.00000 0.00224 0.00224 3.14257 A85 3.14113 0.00002 0.00000 0.00098 0.00098 3.14211 D1 0.00683 -0.00006 0.00000 -0.00244 -0.00244 0.00438 D2 -3.12781 -0.00017 0.00000 -0.01054 -0.01053 -3.13834 D3 -0.00736 0.00007 0.00000 0.00394 0.00395 -0.00341 D4 3.12446 0.00008 0.00000 0.00373 0.00373 3.12818 D5 -2.86137 -0.00037 0.00000 -0.02494 -0.02495 -2.88632 D6 -0.78226 -0.00047 0.00000 -0.02289 -0.02288 -0.80515 D7 1.34280 -0.00037 0.00000 -0.02412 -0.02412 1.31869 D8 3.02981 -0.00006 0.00000 -0.00042 -0.00043 3.02938 D9 0.01617 -0.00007 0.00000 -0.00508 -0.00510 0.01107 D10 -1.02410 -0.00020 0.00000 -0.00711 -0.00710 -1.03120 D11 1.04847 0.00012 0.00000 -0.00381 -0.00381 1.04466 D12 3.12170 -0.00022 0.00000 -0.00767 -0.00767 3.11403 D13 1.95996 -0.00007 0.00000 -0.00097 -0.00098 1.95899 D14 -2.25066 0.00026 0.00000 0.00232 0.00232 -2.24833 D15 -0.17743 -0.00009 0.00000 -0.00154 -0.00154 -0.17896 D16 -0.02229 0.00013 0.00000 0.00586 0.00584 -0.01644 D17 3.12270 0.00016 0.00000 0.00657 0.00657 3.12927 D18 -3.01938 0.00002 0.00000 0.00022 0.00021 -3.01916 D19 0.12562 0.00005 0.00000 0.00094 0.00094 0.12655 D20 -0.00420 0.00003 0.00000 0.00019 0.00019 -0.00401 D21 3.13015 0.00014 0.00000 0.00860 0.00861 3.13876 D22 -0.00175 0.00003 0.00000 0.00304 0.00304 0.00130 D23 -3.13282 -0.00004 0.00000 -0.00220 -0.00221 -3.13503 D24 -0.00541 0.00005 0.00000 0.00302 0.00302 -0.00240 D25 3.13036 0.00007 0.00000 0.00269 0.00269 3.13305 D26 0.01749 -0.00008 0.00000 -0.00363 -0.00364 0.01386 D27 -3.12769 -0.00011 0.00000 -0.00440 -0.00441 -3.13210 D28 -0.00737 0.00002 0.00000 0.00030 0.00030 -0.00707 D29 3.14015 0.00001 0.00000 0.00065 0.00065 3.14080 D30 -0.89314 -0.00018 0.00000 -0.04766 -0.04767 -0.94080 D31 1.25064 0.00019 0.00000 -0.03783 -0.03782 1.21282 D32 -2.98092 0.00015 0.00000 -0.03996 -0.03996 -3.02087 D33 -2.95899 -0.00043 0.00000 -0.05230 -0.05230 -3.01129 D34 -0.81522 -0.00006 0.00000 -0.04246 -0.04246 -0.85768 D35 1.23641 -0.00010 0.00000 -0.04459 -0.04459 1.19182 D36 1.20048 -0.00045 0.00000 -0.05005 -0.05006 1.15043 D37 -2.93893 -0.00007 0.00000 -0.04022 -0.04021 -2.97914 D38 -0.88729 -0.00012 0.00000 -0.04235 -0.04235 -0.92964 D39 1.29117 -0.00032 0.00000 -0.01271 -0.01271 1.27846 D40 -0.78948 -0.00018 0.00000 -0.01162 -0.01162 -0.80111 D41 -2.89751 -0.00032 0.00000 -0.01304 -0.01304 -2.91056 D42 -2.94503 0.00012 0.00000 -0.00646 -0.00646 -2.95150 D43 1.25750 0.00026 0.00000 -0.00537 -0.00537 1.25212 D44 -0.85053 0.00013 0.00000 -0.00679 -0.00680 -0.85733 D45 -0.83441 -0.00002 0.00000 -0.00940 -0.00940 -0.84381 D46 -2.91507 0.00012 0.00000 -0.00831 -0.00831 -2.92338 D47 1.26009 -0.00002 0.00000 -0.00973 -0.00973 1.25036 D48 -3.02744 -0.00011 0.00000 -0.04972 -0.04972 -3.07716 D49 0.12011 -0.00012 0.00000 -0.05070 -0.05070 0.06941 D50 1.19943 -0.00041 0.00000 -0.05259 -0.05259 1.14684 D51 -1.93620 -0.00042 0.00000 -0.05357 -0.05357 -1.98977 D52 -0.91933 -0.00006 0.00000 -0.04953 -0.04952 -0.96886 D53 2.22822 -0.00007 0.00000 -0.05051 -0.05051 2.17771 D54 1.11132 0.00018 0.00000 0.00733 0.00734 1.11866 D55 -0.98818 0.00011 0.00000 0.00609 0.00609 -0.98209 D56 -3.08478 0.00029 0.00000 0.00930 0.00930 -3.07548 D57 -1.04835 -0.00022 0.00000 -0.00296 -0.00297 -1.05132 D58 3.13533 -0.00029 0.00000 -0.00421 -0.00421 3.13112 D59 1.03873 -0.00010 0.00000 -0.00100 -0.00100 1.03773 D60 -3.12084 0.00002 0.00000 0.00249 0.00249 -3.11835 D61 1.06284 -0.00005 0.00000 0.00124 0.00124 1.06409 D62 -1.03376 0.00014 0.00000 0.00446 0.00446 -1.02930 D63 1.86394 -0.00009 0.00000 0.00268 0.00267 1.86661 D64 -1.26991 -0.00020 0.00000 -0.00632 -0.00633 -1.27624 D65 -2.26488 0.00035 0.00000 0.01254 0.01254 -2.25234 D66 0.88445 0.00024 0.00000 0.00354 0.00354 0.88799 D67 -0.17151 -0.00005 0.00000 0.00448 0.00448 -0.16703 D68 2.97782 -0.00016 0.00000 -0.00451 -0.00452 2.97330 D69 0.01006 -0.00009 0.00000 -0.00417 -0.00417 0.00590 D70 -3.13897 -0.00003 0.00000 -0.00161 -0.00161 -3.14058 D71 -3.13724 -0.00008 0.00000 -0.00322 -0.00322 -3.14046 D72 -0.00309 -0.00002 0.00000 -0.00066 -0.00066 -0.00375 D73 3.13624 0.00003 0.00000 0.00179 0.00179 3.13803 D74 0.00470 -0.00006 0.00000 -0.00245 -0.00246 0.00224 D75 0.00028 0.00002 0.00000 0.00087 0.00087 0.00115 D76 -3.13127 -0.00007 0.00000 -0.00337 -0.00338 -3.13464 D77 3.13748 0.00007 0.00000 0.00307 0.00307 3.14055 D78 -0.00179 0.00004 0.00000 0.00176 0.00176 -0.00002 D79 0.00322 0.00001 0.00000 0.00055 0.00055 0.00377 D80 -3.13605 -0.00002 0.00000 -0.00076 -0.00076 -3.13680 D81 0.00218 -0.00002 0.00000 -0.00098 -0.00098 0.00120 D82 -3.14034 -0.00002 0.00000 -0.00075 -0.00075 -3.14109 D83 3.13348 0.00008 0.00000 0.00340 0.00340 3.13688 D84 -0.00904 0.00008 0.00000 0.00363 0.00363 -0.00541 D85 0.00682 -0.00008 0.00000 -0.00481 -0.00481 0.00201 D86 -3.12403 -0.00008 0.00000 -0.00455 -0.00454 -3.12857 D87 3.13692 0.00002 0.00000 0.00097 0.00096 3.13788 D88 0.00607 0.00002 0.00000 0.00124 0.00123 0.00730 D89 -2.95249 0.00005 0.00000 0.00291 0.00291 -2.94958 D90 0.19008 0.00005 0.00000 0.00295 0.00295 0.19303 D91 0.20101 -0.00005 0.00000 -0.00306 -0.00306 0.19794 D92 -2.93962 -0.00005 0.00000 -0.00302 -0.00302 -2.94263 D93 3.14007 0.00003 0.00000 0.00116 0.00115 3.14122 D94 -0.00053 -0.00001 0.00000 -0.00063 -0.00063 -0.00116 D95 -0.00386 0.00006 0.00000 0.00246 0.00246 -0.00140 D96 3.13873 0.00002 0.00000 0.00067 0.00068 3.13940 D97 3.14054 -0.00002 0.00000 -0.00095 -0.00095 3.13959 D98 -0.00206 0.00002 0.00000 0.00085 0.00085 -0.00121 D99 -0.00015 -0.00003 0.00000 -0.00117 -0.00118 -0.00132 D100 3.14044 0.00001 0.00000 0.00063 0.00063 3.14107 D101 -3.13107 -0.00002 0.00000 -0.00114 -0.00114 -3.13221 D102 0.02627 -0.00007 0.00000 -0.00323 -0.00323 0.02304 D103 0.00955 -0.00003 0.00000 -0.00118 -0.00118 0.00837 D104 -3.11629 -0.00007 0.00000 -0.00327 -0.00327 -3.11956 D105 3.13247 0.00003 0.00000 0.00152 0.00152 3.13400 D106 -0.00752 0.00006 0.00000 0.00262 0.00263 -0.00489 D107 -0.00817 0.00003 0.00000 0.00157 0.00157 -0.00660 D108 3.13502 0.00006 0.00000 0.00267 0.00267 3.13769 D109 -0.00444 -0.00000 0.00000 -0.00002 -0.00001 -0.00446 D110 -3.13875 -0.00002 0.00000 -0.00069 -0.00069 -3.13944 D111 3.12156 0.00005 0.00000 0.00208 0.00208 3.12364 D112 -0.01275 0.00003 0.00000 0.00141 0.00141 -0.01134 D113 0.00174 -0.00002 0.00000 -0.00077 -0.00077 0.00097 D114 -3.13878 0.00000 0.00000 0.00019 0.00019 -3.13859 D115 -3.14149 -0.00004 0.00000 -0.00188 -0.00188 3.13982 D116 0.00118 -0.00002 0.00000 -0.00092 -0.00092 0.00025 D117 -0.00212 0.00002 0.00000 0.00083 0.00083 -0.00129 D118 -3.14006 0.00000 0.00000 0.00001 0.00001 -3.14005 D119 3.13226 0.00003 0.00000 0.00146 0.00147 3.13373 D120 -0.00568 0.00001 0.00000 0.00065 0.00065 -0.00503 D121 0.00347 -0.00001 0.00000 -0.00044 -0.00044 0.00303 D122 3.14140 0.00001 0.00000 0.00038 0.00038 -3.14140 D123 -3.13919 -0.00003 0.00000 -0.00139 -0.00139 -3.14058 D124 -0.00126 -0.00001 0.00000 -0.00057 -0.00057 -0.00183 Item Value Threshold Converged? Maximum Force 0.003328 0.000002 NO RMS Force 0.000551 0.000001 NO Maximum Displacement 0.286900 0.000006 NO RMS Displacement 0.058134 0.000004 NO Predicted change in Energy=-2.121256D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.765523 -1.540865 2.632954 2 9 0 -3.555723 -1.003785 1.723242 3 9 0 -6.920729 -1.016007 -1.528182 4 8 0 -0.780487 0.312676 -1.203321 5 7 0 -2.206861 2.015530 0.788937 6 7 0 1.565230 -1.036262 0.252688 7 7 0 -1.968884 2.759379 -0.311694 8 7 0 -3.822917 3.485332 0.738809 9 7 0 8.681385 0.774945 -1.763070 10 6 0 -1.507758 -0.173605 -0.101886 11 6 0 -0.871220 -1.532408 0.315474 12 6 0 -1.401402 0.841462 1.062472 13 6 0 -2.973266 -0.399482 -0.486740 14 6 0 -0.795511 -2.495182 -0.872591 15 6 0 0.497956 -1.345468 0.918147 16 6 0 -3.931220 -0.807102 0.438885 17 6 0 -3.412272 -0.209233 -1.798076 18 6 0 2.670222 -0.929903 1.074119 19 6 0 -5.261744 -1.021339 0.125441 20 6 0 -4.738684 -0.413804 -2.166173 21 6 0 -3.321014 2.453636 1.395646 22 6 0 2.424396 -1.168530 2.398500 23 6 0 -5.639749 -0.816449 -1.193292 24 6 0 3.971927 -0.574516 0.477692 25 6 0 -2.963586 3.629787 -0.299684 26 6 0 5.161056 -0.673608 1.211962 27 6 0 4.022786 -0.127372 -0.849486 28 6 0 6.374789 -0.325602 0.641418 29 6 0 5.232254 0.221398 -1.430583 30 6 0 6.411806 0.124372 -0.684198 31 6 0 7.669258 0.484851 -1.281199 32 1 0 -1.523274 -1.953848 1.087929 33 1 0 -0.356607 1.146665 1.160305 34 1 0 -1.745874 0.416355 2.004939 35 1 0 -0.128268 -2.089079 -1.633222 36 1 0 -1.785870 -2.644460 -1.308734 37 1 0 -0.409328 -3.462409 -0.544350 38 1 0 -1.013145 1.250488 -1.320317 39 1 0 -2.684855 0.101558 -2.538774 40 1 0 -5.972239 -1.334050 0.880231 41 1 0 -5.077707 -0.266158 -3.184450 42 1 0 -3.711830 1.997665 2.294844 43 1 0 3.110244 -1.137433 3.232177 44 1 0 -3.064239 4.390905 -1.060086 45 1 0 5.144132 -1.037059 2.233801 46 1 0 3.100815 -0.056028 -1.414089 47 1 0 7.293853 -0.405065 1.211089 48 1 0 5.270230 0.569920 -2.456726 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.448505 0.000000 3 F 8.756084 4.679228 0.000000 4 O 4.532413 4.242615 6.290748 0.000000 5 N 4.988328 3.436367 6.064636 2.983848 0.000000 6 N 2.561215 5.328015 8.670836 3.072780 4.881564 7 N 5.885579 4.562941 6.344616 2.862454 1.349568 8 N 7.064292 4.603550 5.915889 4.805621 2.185055 9 N 9.346062 12.847765 15.706325 9.489680 11.251920 10 C 3.810059 2.866087 5.660761 1.406610 2.464675 11 C 2.837202 3.076980 6.345258 2.391507 3.820467 12 C 3.582940 2.912500 6.373747 2.408105 1.449835 13 C 5.001379 2.363993 4.128822 2.414320 2.836726 14 C 3.954287 4.072025 6.335303 2.827309 5.009901 15 C 1.746520 4.146955 7.818565 2.980685 4.316137 16 C 5.235622 1.352500 3.584712 3.725301 3.326140 17 C 6.233878 3.612696 3.610124 2.748166 3.618732 18 C 2.535965 6.260129 9.938095 4.317190 5.704633 19 C 6.548700 2.337473 2.342377 4.860748 4.358338 20 C 7.389058 4.107922 2.351808 4.137896 4.587425 21 C 5.846944 3.480828 5.791816 4.218129 1.342151 22 C 1.716234 6.020376 10.137724 5.043645 5.846150 23 C 7.496162 3.589489 1.338986 4.988733 4.871762 24 C 3.982463 7.642067 11.084602 5.118432 6.706909 25 C 7.017283 5.090466 6.225077 4.072555 2.088912 26 C 4.700219 8.738001 12.393351 6.489089 7.854719 27 C 4.973441 8.051138 11.000492 4.836348 6.788590 28 C 6.075109 10.012260 13.489056 7.416767 8.896481 29 C 6.290436 9.416805 12.216206 6.017726 7.967785 30 C 6.756998 10.316014 13.407806 7.213461 8.945838 31 C 8.190584 11.715071 14.669059 8.451857 10.206182 32 H 2.792176 2.331757 6.070923 3.307369 4.038892 33 H 3.263539 3.895597 7.415714 2.542035 2.077566 34 H 3.245340 2.317694 6.427575 3.351963 2.061196 35 H 4.393138 4.918451 6.877503 2.525595 5.199540 36 H 4.823321 3.875187 5.391364 3.125150 5.127667 37 H 3.894594 4.592015 7.025037 3.850099 5.917482 38 H 5.155935 4.561765 6.330857 0.973298 2.541496 39 H 6.430352 4.488315 4.495873 2.335514 3.868518 40 H 6.965073 2.580560 2.607919 5.831568 5.040446 41 H 8.343284 5.190951 2.588866 4.767182 5.407001 42 H 5.716835 3.059379 5.830505 4.865092 2.129086 43 H 2.453476 6.835924 11.103882 6.075710 6.646970 44 H 7.968156 6.090250 6.657801 4.676322 3.129918 45 H 4.425535 8.714887 12.637794 6.981167 8.089686 46 H 4.902743 7.419609 10.068065 3.904468 6.108691 47 H 6.777229 10.878146 14.489002 8.458102 9.813310 48 H 7.117067 9.891720 12.328700 6.184526 8.278345 6 7 8 9 10 6 N 0.000000 7 N 5.216836 0.000000 8 N 7.050762 2.251222 0.000000 9 N 7.614685 10.930357 13.036992 0.000000 10 C 3.211410 2.976416 4.410731 10.367156 0.000000 11 C 2.487246 4.474108 5.836903 10.044725 1.557470 12 C 3.603124 2.426680 3.599797 10.471423 1.548354 13 C 4.642218 3.319312 4.161209 11.783005 1.531943 14 C 2.994628 5.413116 6.894080 10.064703 2.547745 15 C 1.295190 4.944449 6.483728 8.868686 2.537049 16 C 5.504375 4.139314 4.304263 12.900748 2.562600 17 C 5.446571 3.620132 4.500469 12.133688 2.550589 18 C 1.380967 6.087083 7.859235 6.862232 4.405734 19 C 6.828175 5.032677 4.770380 14.184638 3.855222 20 C 6.780683 4.602171 4.947809 13.478645 3.841596 21 C 6.112374 2.199260 1.322020 12.524099 3.526030 22 C 2.315204 6.486488 7.965043 7.761809 4.764833 23 C 7.351931 5.199905 5.053634 14.420544 4.321778 24 C 2.460900 6.857931 8.792618 5.387120 5.524815 25 C 6.525895 1.321812 1.355649 12.078782 4.077297 26 C 3.739210 8.058720 9.911227 4.831340 6.815371 27 C 2.842613 6.672530 8.782332 4.832325 5.581036 28 C 4.877295 8.946642 10.886960 3.509010 7.918974 29 C 4.226366 7.716841 9.866896 3.509056 6.881077 30 C 5.070910 8.793065 10.866027 2.595804 7.946532 31 C 6.475010 9.950236 12.047962 1.157911 9.275880 32 H 3.328430 4.936803 5.915650 10.941187 2.141300 33 H 3.046702 2.714234 4.202657 9.506293 2.159025 34 H 4.017946 3.302466 3.916095 11.092981 2.200786 35 H 2.744634 5.351808 7.095845 9.264421 2.813721 36 H 4.031650 5.498096 6.776160 11.020988 2.763866 37 H 3.228055 6.418488 7.846667 10.103540 3.495505 38 H 3.788349 2.051221 4.138761 9.716280 1.938364 39 H 5.210577 3.540694 4.846407 11.412563 2.720238 40 H 7.569407 5.848393 5.278828 15.038736 4.716225 41 H 7.519014 5.203016 5.571368 13.871439 4.717553 42 H 6.420473 3.226780 2.155629 13.097843 3.913651 43 H 3.357777 7.317220 8.698020 7.723167 5.776754 44 H 7.253240 2.102800 2.152133 12.309713 4.916861 45 H 4.090642 8.455027 10.153569 5.636533 7.102719 46 H 2.469216 5.902850 8.069341 5.652881 4.793188 47 H 5.842437 9.906103 11.787315 3.487591 8.902012 48 H 4.862897 7.861276 10.069577 3.487001 7.213821 11 12 13 14 15 11 C 0.000000 12 C 2.544476 0.000000 13 C 2.519060 2.531948 0.000000 14 C 1.531066 3.904455 3.046876 0.000000 15 C 1.507583 2.900181 3.862380 2.490310 0.000000 16 C 3.147205 3.083278 1.393058 3.795030 4.487441 17 C 3.560173 3.651067 1.395895 3.595765 4.894771 18 C 3.671562 4.440269 5.879336 4.272129 2.217152 19 C 4.424251 4.387515 2.449204 4.807860 5.823022 20 C 4.729389 4.810124 2.436678 4.642640 6.148449 21 C 4.801750 2.528837 3.435781 6.001155 5.407931 22 C 3.915672 4.523468 6.168533 4.777848 2.435963 23 C 5.052508 5.079442 2.789840 5.136890 6.512255 24 C 4.939630 5.587453 7.014020 5.314197 3.585644 25 C 5.603987 3.474283 4.033620 6.522577 6.182115 26 C 6.158700 6.736738 8.314321 6.568423 4.720405 27 C 5.223270 5.832327 7.010733 5.368709 4.127071 28 C 7.353045 7.874546 9.416174 7.642807 5.971086 29 C 6.586117 7.113732 8.282927 6.635142 5.512275 30 C 7.535697 8.038115 9.401755 7.670917 6.300917 31 C 8.919555 9.375331 10.708712 8.983310 7.721059 32 H 1.095205 2.798082 2.645395 2.160167 2.117622 33 H 2.855871 1.092848 3.456912 4.193847 2.645684 34 H 2.723415 1.089780 2.894917 4.202430 3.052853 35 H 2.158536 4.180396 3.501881 1.090272 2.730312 36 H 2.170552 4.233449 2.669365 1.092390 3.444161 37 H 2.162763 4.699935 3.994823 1.091974 2.728278 38 H 3.231170 2.448618 2.694313 3.778607 3.746083 39 H 3.755775 3.894057 2.131915 3.617851 4.916754 40 H 5.136018 5.065433 3.425765 5.587408 6.470316 41 H 5.616706 5.725241 3.424045 5.352611 7.006014 42 H 4.944531 2.862451 3.745532 6.222800 5.549246 43 H 4.951285 5.383177 7.168264 5.826450 3.496006 44 H 6.464296 4.457445 4.825433 7.252618 7.036235 45 H 6.333231 6.909766 8.584870 6.859675 4.838699 46 H 4.576915 5.216206 6.154056 4.628612 3.725166 47 H 8.291046 8.785407 10.406555 8.610930 6.866905 48 H 7.058490 7.547792 8.530874 6.978363 6.150860 16 17 18 19 20 16 C 0.000000 17 C 2.372920 0.000000 18 C 6.633072 6.765028 0.000000 19 C 1.383632 2.789261 7.989019 0.000000 20 C 2.755541 1.391658 8.102946 2.427794 0.000000 21 C 3.452558 4.159213 6.888150 4.177954 4.787332 22 C 6.660673 7.252461 1.367976 8.016557 8.527341 23 C 2.362871 2.386657 8.614502 1.387056 1.385835 24 C 7.906664 7.735564 1.475283 9.251184 9.104427 25 C 4.600846 4.145427 7.376849 5.205308 4.794307 26 C 9.126059 9.098238 2.507776 10.485046 10.463467 27 C 8.086293 7.495773 2.484702 9.378281 8.864483 28 C 10.319239 10.087182 3.778389 11.668726 11.462967 29 C 9.408612 8.663044 3.763380 10.681273 10.018192 30 C 10.445437 9.892650 4.266453 11.757548 11.261408 31 C 11.798259 11.115270 5.704332 13.094198 12.471879 32 H 2.744902 3.865362 4.316719 3.971412 4.826984 33 H 4.137090 4.464031 3.671683 5.461827 5.718664 34 H 2.953830 4.198948 4.709644 4.238020 5.200408 35 H 4.516584 3.787569 4.062627 5.530419 4.934219 36 H 3.321533 2.969002 5.336146 4.095495 3.798703 37 H 4.518974 4.601375 4.303099 5.472968 5.537835 38 H 3.980406 2.848657 4.904551 5.030109 4.167130 39 H 3.353437 1.083679 6.541694 3.872892 2.150033 40 H 2.153652 3.871947 8.654077 1.082728 3.413076 41 H 3.838698 2.167705 8.866023 3.399933 1.083339 42 H 3.370377 4.659628 7.126809 4.027770 5.174001 43 H 7.582468 8.289042 2.212217 8.930591 9.553611 44 H 5.478854 4.671940 8.108629 5.960443 5.206959 45 H 9.254005 9.494913 2.734332 10.617329 10.835971 46 H 7.310755 6.526195 2.672124 8.557708 7.883615 47 H 11.258783 11.122704 4.655338 12.617505 12.497516 48 H 9.744097 8.742239 4.634261 10.960025 10.061336 21 22 23 24 25 21 C 0.000000 22 C 6.865532 0.000000 23 C 4.772063 8.834894 0.000000 24 C 7.949800 2.537165 9.758844 0.000000 25 C 2.094094 7.702882 5.265871 8.147504 0.000000 26 C 9.042063 3.023596 11.066302 1.401071 9.317408 27 C 8.101457 3.766733 9.693174 1.401402 7.951598 28 C 10.114426 4.404937 12.163726 2.421262 10.185088 29 C 9.280562 4.947508 10.924005 2.421449 8.948063 30 C 10.221497 5.203274 12.098938 2.791316 10.016674 31 C 11.481623 6.616829 13.372762 4.229209 11.131548 32 H 4.769955 4.233014 4.841799 5.698436 5.931016 33 H 3.248271 3.824556 6.107768 4.707933 3.885075 34 H 2.646283 4.478605 5.187557 6.000630 4.137662 35 H 6.324865 4.859865 5.673584 4.854015 6.520949 36 H 5.971676 5.800714 4.267006 6.374026 6.463078 37 H 6.873214 4.685321 5.897417 5.346016 7.542104 38 H 3.761685 5.612302 5.068908 5.604857 3.241446 39 H 4.627810 7.217633 3.374087 7.339543 4.188032 40 H 4.652011 8.534401 2.162859 9.981250 5.923163 41 H 5.608968 9.394953 2.140893 9.767407 5.288645 42 H 1.081297 6.905708 4.878853 8.304112 3.155197 43 H 7.591423 1.079988 9.810718 2.940504 8.490692 44 H 3.138401 8.543667 5.810983 8.748017 1.080575 45 H 9.194897 2.727888 11.317496 2.161465 9.691908 46 H 7.445328 4.028776 8.776358 2.146276 7.183599 47 H 10.994618 5.069954 13.161624 3.406138 11.125535 48 H 9.602011 5.890179 11.070047 3.406778 9.044962 26 27 28 29 30 26 C 0.000000 27 C 2.417354 0.000000 28 C 1.385560 2.791775 0.000000 29 C 2.790904 1.386408 2.428535 0.000000 30 C 2.407607 2.407927 1.400394 1.399231 0.000000 31 C 3.721418 3.722627 2.455389 2.455751 1.437894 32 H 6.806957 6.152103 8.076506 7.530720 8.391956 33 H 5.810393 4.984126 6.910029 6.229300 7.089336 34 H 7.037224 6.459166 8.267700 7.780430 8.594443 35 H 6.170541 4.657659 7.111511 5.840767 6.969403 36 H 7.648395 6.347214 8.704972 7.581692 8.675158 37 H 6.472343 5.555107 7.567685 6.795829 7.707946 38 H 6.945167 5.242212 7.804744 6.330576 7.536756 39 H 8.730820 6.920877 9.611099 7.995190 9.283815 40 H 11.157799 10.215112 12.390443 11.545559 12.567378 41 H 11.150189 9.396291 12.074786 10.469434 11.764892 42 H 9.329332 8.615502 10.481949 9.850409 10.717832 43 H 2.915859 4.302666 4.245982 5.300064 5.275458 44 H 9.923052 8.407443 10.688115 9.292677 10.399039 45 H 1.084684 3.404645 2.134567 3.875460 3.386833 46 H 3.394428 1.083465 3.875136 2.149481 3.395283 47 H 2.149637 3.875947 1.084213 3.408970 2.156484 48 H 3.875249 2.150710 3.408887 1.084381 2.154894 31 32 33 34 35 31 C 0.000000 32 H 9.801156 0.000000 33 H 8.415072 3.313538 0.000000 34 H 9.972367 2.551141 1.782364 0.000000 35 H 8.218908 3.060881 4.280885 4.704260 0.000000 36 H 9.959557 2.507966 4.744637 4.511166 1.778028 37 H 9.021494 2.486155 4.914488 4.830118 1.775014 38 H 8.716183 4.040749 2.568134 3.505709 3.468951 39 H 10.437244 4.327463 4.494015 4.650388 3.486409 40 H 13.930922 4.496729 6.145544 4.710737 6.406209 41 H 12.910131 5.808228 6.569760 6.204569 5.497844 42 H 12.025217 4.675562 3.642650 2.539600 6.706199 43 H 6.617173 5.170476 4.639915 5.244260 5.921630 44 H 11.424276 6.873458 4.773521 5.189364 7.137128 45 H 4.587777 6.826992 6.014912 7.045351 6.622599 46 H 4.602268 5.589635 4.475237 5.950067 3.822080 47 H 2.672897 8.952967 7.806406 9.111619 8.124893 48 H 2.672908 8.067570 6.713929 8.315994 6.073896 36 37 38 39 40 36 H 0.000000 37 H 1.774313 0.000000 38 H 3.970876 4.814365 0.000000 39 H 3.140349 4.675212 2.366282 0.000000 40 H 4.902492 6.124158 6.009564 4.955548 0.000000 41 H 4.473346 6.243389 4.721850 2.505564 4.296768 42 H 6.184208 6.984264 4.572807 5.292803 4.267424 43 H 6.845651 5.661719 6.590122 8.271768 9.384125 44 H 7.154887 8.305965 3.759910 4.552905 6.707935 45 H 7.947214 6.666436 7.468379 9.239424 11.202412 46 H 5.530893 4.967996 4.317459 5.896077 9.445504 47 H 9.685337 8.471595 8.840537 10.672054 13.302694 48 H 7.838282 7.223174 6.421480 7.969283 11.880803 41 42 43 44 45 41 H 0.000000 42 H 6.083846 0.000000 43 H 10.439098 7.566249 0.000000 44 H 5.500473 4.171633 9.333289 0.000000 45 H 11.594728 9.361695 2.267935 10.377371 0.000000 46 H 8.370577 8.024087 4.770463 7.609758 4.294726 47 H 13.129948 11.316920 4.703589 11.638283 2.463059 48 H 10.407132 10.261251 6.320144 9.274367 4.959772 46 47 48 46 H 0.000000 47 H 4.959330 0.000000 48 H 2.487019 4.300990 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2863332 0.0618850 0.0598733 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3105.9670602522 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : TetraHydroFuran, Eps= 7.425700 Eps(inf)= 1.974025 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-44069.chk" B after Tr= 0.007529 -0.006323 -0.008837 Rot= 1.000000 0.000832 0.000151 -0.000413 Ang= 0.11 deg. ExpMin= 1.17D-01 ExpMax= 2.19D+04 ExpMxC= 3.30D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 1009 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 1009 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= 41403675. Iteration 1 A*A^-1 deviation from unit magnitude is 4.11D-15 for 972. Iteration 1 A*A^-1 deviation from orthogonality is 2.73D-15 for 2295 2034. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 2616. Iteration 1 A^-1*A deviation from orthogonality is 3.57D-15 for 3352 2799. Error on total polarization charges = 0.00945 SCF Done: E(RM062X) = -1794.87990274 A.U. after 11 cycles NFock= 11 Conv=0.51D-08 -V/T= 2.0070 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000094443 -0.000090631 -0.000339715 2 9 -0.000202370 0.000732886 -0.000314269 3 9 -0.000657335 -0.000128605 -0.000172503 4 8 0.000678514 -0.000507463 0.000377239 5 7 -0.000128239 0.001031211 -0.000581215 6 7 0.000755679 0.000329294 -0.000460025 7 7 0.000621577 -0.000789681 -0.000528315 8 7 -0.001195483 0.001099463 0.000302479 9 7 0.000085326 0.000031412 0.000019664 10 6 -0.000280550 -0.000688803 0.000306198 11 6 -0.000157249 0.000464660 -0.000112809 12 6 0.000392054 -0.000564725 -0.000601689 13 6 -0.000138385 0.000307480 -0.000262072 14 6 0.000167809 0.000319459 0.000208725 15 6 -0.000352827 0.000225119 0.000553040 16 6 0.000315997 -0.000135057 0.000877094 17 6 0.000288039 0.000447180 0.000571046 18 6 -0.000262610 -0.000413155 -0.000454337 19 6 -0.000442020 -0.000078658 -0.000312641 20 6 -0.000501918 -0.000005747 -0.000098507 21 6 0.000480007 -0.000115749 -0.001251966 22 6 -0.000159497 0.000152124 0.000206240 23 6 0.001119123 0.000235347 0.000381069 24 6 -0.000285494 0.000141253 -0.000284298 25 6 -0.000061200 -0.001253877 0.001692413 26 6 -0.000163735 -0.000049879 0.000028570 27 6 -0.000165465 -0.000337667 0.000831243 28 6 0.000263326 0.000142742 -0.000306426 29 6 0.000330587 0.000156089 -0.000264569 30 6 -0.000126395 -0.000103745 0.000380109 31 6 -0.000014110 -0.000013344 -0.000168680 32 1 0.000335562 -0.000030180 -0.000333983 33 1 0.000004119 -0.000007300 0.000119774 34 1 -0.000425875 -0.000326241 0.000192054 35 1 0.000058956 -0.000028548 -0.000308203 36 1 0.000115904 -0.000052025 0.000026037 37 1 0.000112068 -0.000003130 -0.000044527 38 1 0.000035811 0.000082169 0.000292980 39 1 -0.000327632 -0.000317262 -0.000264114 40 1 0.000063006 -0.000019017 -0.000008260 41 1 0.000111010 -0.000004808 0.000046038 42 1 -0.000064649 0.000218697 -0.000031674 43 1 -0.000186893 0.000029467 0.000051615 44 1 -0.000025900 -0.000105097 0.000145443 45 1 0.000056099 0.000034516 -0.000068696 46 1 -0.000056177 0.000036613 -0.000120415 47 1 -0.000061973 -0.000006644 -0.000014302 48 1 -0.000041034 -0.000040143 0.000099140 ------------------------------------------------------------------- Cartesian Forces: Max 0.001692413 RMS 0.000410302 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001494834 RMS 0.000342594 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= -5.73D-05 DEPred=-2.12D-04 R= 2.70D-01 Trust test= 2.70D-01 RLast= 1.95D-01 DXMaxT set to 3.00D-01 ITU= 0 0 Eigenvalues --- 0.00230 0.00240 0.00360 0.00549 0.00682 Eigenvalues --- 0.01050 0.01100 0.01234 0.01394 0.01575 Eigenvalues --- 0.01576 0.01625 0.01697 0.01729 0.01788 Eigenvalues --- 0.01998 0.02090 0.02103 0.02149 0.02154 Eigenvalues --- 0.02172 0.02182 0.02184 0.02192 0.02200 Eigenvalues --- 0.02208 0.02215 0.02236 0.02240 0.02266 Eigenvalues --- 0.02270 0.02279 0.02287 0.02366 0.02384 Eigenvalues --- 0.02483 0.02538 0.02568 0.03910 0.04457 Eigenvalues --- 0.04776 0.04994 0.05424 0.05637 0.05723 Eigenvalues --- 0.05759 0.06336 0.07030 0.09186 0.12539 Eigenvalues --- 0.14468 0.15999 0.15999 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16023 0.16774 Eigenvalues --- 0.16811 0.17625 0.18108 0.21695 0.22013 Eigenvalues --- 0.22373 0.22580 0.23316 0.23642 0.23792 Eigenvalues --- 0.23890 0.24264 0.24574 0.24645 0.24794 Eigenvalues --- 0.25000 0.25000 0.25000 0.25000 0.25000 Eigenvalues --- 0.25000 0.26363 0.27455 0.29084 0.29267 Eigenvalues --- 0.29390 0.29989 0.31820 0.32890 0.34089 Eigenvalues --- 0.34454 0.34522 0.34569 0.34775 0.34876 Eigenvalues --- 0.35215 0.35366 0.35473 0.35483 0.35517 Eigenvalues --- 0.35548 0.35623 0.35697 0.35849 0.35996 Eigenvalues --- 0.36054 0.38276 0.39750 0.41862 0.42503 Eigenvalues --- 0.42915 0.43171 0.44669 0.45619 0.45806 Eigenvalues --- 0.46717 0.46800 0.47208 0.47369 0.47513 Eigenvalues --- 0.47696 0.48050 0.48209 0.49338 0.52150 Eigenvalues --- 0.52707 0.53690 0.55156 0.56618 0.58791 Eigenvalues --- 0.61209 0.65537 1.29332 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 2 1 RFO step: Lambda=-2.63565993D-04. DidBck=T Rises=F RFO-DIIS coefs: 0.39840 0.60160 Iteration 1 RMS(Cart)= 0.04106391 RMS(Int)= 0.00053647 Iteration 2 RMS(Cart)= 0.00092704 RMS(Int)= 0.00000450 Iteration 3 RMS(Cart)= 0.00000044 RMS(Int)= 0.00000449 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30044 -0.00039 0.00171 -0.00354 -0.00183 3.29862 R2 3.24321 -0.00033 0.00158 -0.00319 -0.00161 3.24160 R3 2.55585 -0.00046 0.00154 -0.00303 -0.00149 2.55437 R4 2.53032 0.00069 -0.00230 0.00447 0.00218 2.53249 R5 2.65811 -0.00030 -0.00278 0.00418 0.00139 2.65950 R6 1.83927 0.00003 0.00001 0.00002 0.00003 1.83930 R7 2.55031 -0.00101 -0.00146 0.00133 -0.00013 2.55018 R8 2.73979 0.00034 -0.00106 0.00225 0.00119 2.74098 R9 2.53630 0.00009 0.00212 -0.00339 -0.00127 2.53503 R10 2.44756 0.00052 -0.00208 0.00388 0.00179 2.44935 R11 2.60965 -0.00038 -0.00165 0.00226 0.00061 2.61026 R12 2.49786 0.00035 0.00072 -0.00085 -0.00013 2.49774 R13 2.49826 -0.00031 -0.00334 0.00519 0.00185 2.50011 R14 2.56181 -0.00033 -0.00161 0.00227 0.00067 2.56247 R15 2.18813 0.00007 -0.00056 0.00095 0.00039 2.18853 R16 2.94319 -0.00086 -0.00120 0.00009 -0.00111 2.94209 R17 2.92597 -0.00099 -0.00102 -0.00041 -0.00143 2.92454 R18 2.89495 0.00009 -0.00020 0.00051 0.00032 2.89527 R19 2.89330 -0.00004 -0.00049 0.00072 0.00023 2.89353 R20 2.84892 -0.00035 -0.00122 0.00136 0.00014 2.84905 R21 2.06964 -0.00042 0.00085 -0.00212 -0.00127 2.06836 R22 2.06518 0.00001 0.00030 -0.00048 -0.00017 2.06501 R23 2.05939 0.00043 0.00053 -0.00015 0.00038 2.05976 R24 2.63250 0.00020 -0.00043 0.00098 0.00055 2.63305 R25 2.63786 -0.00009 -0.00074 0.00112 0.00037 2.63823 R26 2.06032 0.00024 0.00006 0.00030 0.00036 2.06068 R27 2.06432 -0.00011 0.00014 -0.00042 -0.00028 2.06404 R28 2.06353 0.00003 0.00017 -0.00022 -0.00006 2.06348 R29 2.61469 0.00016 -0.00016 0.00047 0.00031 2.61499 R30 2.62985 0.00018 -0.00030 0.00071 0.00041 2.63026 R31 2.04786 -0.00013 0.00013 -0.00043 -0.00030 2.04756 R32 2.58510 0.00025 0.00002 0.00024 0.00026 2.58536 R33 2.78788 -0.00022 -0.00058 0.00059 0.00000 2.78789 R34 2.62116 -0.00031 -0.00013 -0.00019 -0.00032 2.62084 R35 2.04606 -0.00004 -0.00027 0.00038 0.00011 2.04617 R36 2.61885 -0.00021 -0.00019 0.00004 -0.00016 2.61869 R37 2.04721 -0.00008 -0.00022 0.00023 0.00001 2.04723 R38 2.04336 -0.00010 -0.00007 -0.00005 -0.00012 2.04324 R39 2.04088 -0.00008 -0.00046 0.00063 0.00017 2.04105 R40 2.64764 0.00005 -0.00131 0.00221 0.00090 2.64854 R41 2.64827 -0.00056 -0.00166 0.00200 0.00034 2.64860 R42 2.04199 -0.00017 -0.00047 0.00049 0.00002 2.04201 R43 2.61833 0.00023 0.00014 0.00007 0.00020 2.61853 R44 2.04975 -0.00008 0.00052 -0.00097 -0.00046 2.04930 R45 2.61993 0.00029 0.00042 -0.00034 0.00008 2.62001 R46 2.04745 0.00011 0.00068 -0.00092 -0.00025 2.04720 R47 2.64636 -0.00028 -0.00120 0.00162 0.00042 2.64678 R48 2.04887 -0.00006 0.00006 -0.00020 -0.00014 2.04873 R49 2.64416 -0.00008 -0.00075 0.00113 0.00038 2.64454 R50 2.04918 -0.00011 -0.00002 -0.00015 -0.00017 2.04901 R51 2.71723 0.00013 0.00100 -0.00145 -0.00045 2.71677 A1 1.56047 -0.00006 -0.00166 0.00254 0.00088 1.56136 A2 1.87931 -0.00037 -0.00083 0.00001 -0.00082 1.87848 A3 2.09698 0.00002 -0.00072 0.00113 0.00042 2.09740 A4 1.91253 0.00018 -0.00100 0.00182 0.00083 1.91336 A5 2.26559 -0.00021 0.00132 -0.00278 -0.00145 2.26414 A6 1.95209 -0.00040 0.00070 -0.00202 -0.00132 1.95077 A7 1.79552 -0.00097 -0.00285 0.00228 -0.00057 1.79495 A8 1.79580 -0.00147 -0.00381 0.00260 -0.00120 1.79460 A9 1.87563 -0.00115 -0.00290 0.00058 -0.00233 1.87330 A10 1.90360 0.00039 -0.00135 0.00186 0.00051 1.90411 A11 1.92717 0.00075 0.00223 0.00077 0.00299 1.93016 A12 1.92023 0.00041 0.00097 -0.00140 -0.00043 1.91980 A13 1.90674 0.00112 0.00082 0.00395 0.00477 1.91151 A14 1.92974 -0.00149 0.00017 -0.00560 -0.00543 1.92432 A15 1.94001 0.00019 -0.00211 0.00363 0.00154 1.94155 A16 1.94994 -0.00040 -0.00261 0.00183 -0.00077 1.94917 A17 1.85604 0.00019 0.00132 0.00013 0.00144 1.85748 A18 1.92119 0.00000 -0.00195 0.00210 0.00017 1.92136 A19 1.91215 -0.00001 0.00415 -0.00540 -0.00126 1.91089 A20 1.88228 0.00003 0.00158 -0.00278 -0.00120 1.88108 A21 1.92927 -0.00060 0.00018 -0.00223 -0.00205 1.92722 A22 1.89849 0.00025 0.00176 -0.00132 0.00044 1.89893 A23 1.87910 0.00015 0.00035 -0.00136 -0.00102 1.87808 A24 1.89239 0.00025 -0.00260 0.00579 0.00319 1.89558 A25 1.95293 -0.00004 -0.00055 -0.00043 -0.00098 1.95195 A26 1.91104 0.00000 0.00097 -0.00055 0.00043 1.91146 A27 2.13419 -0.00097 0.00118 -0.00426 -0.00309 2.13110 A28 2.11387 0.00100 -0.00094 0.00388 0.00292 2.11678 A29 2.03512 -0.00003 -0.00024 0.00042 0.00017 2.03529 A30 1.91495 0.00026 -0.00350 0.00670 0.00321 1.91815 A31 1.92934 0.00004 0.00009 -0.00001 0.00009 1.92943 A32 1.91902 -0.00001 0.00094 -0.00163 -0.00068 1.91833 A33 1.90413 -0.00014 0.00116 -0.00235 -0.00119 1.90294 A34 1.89991 -0.00013 0.00033 -0.00101 -0.00068 1.89922 A35 1.89610 -0.00002 0.00102 -0.00182 -0.00080 1.89530 A36 1.98770 0.00027 0.00074 -0.00053 0.00021 1.98791 A37 2.11503 -0.00038 0.00073 -0.00211 -0.00138 2.11365 A38 2.18045 0.00011 -0.00148 0.00263 0.00116 2.18161 A39 2.07443 -0.00008 0.00037 -0.00085 -0.00048 2.07395 A40 2.04832 0.00009 -0.00035 0.00075 0.00039 2.04871 A41 2.16042 -0.00001 -0.00003 0.00007 0.00003 2.16045 A42 2.12727 -0.00007 -0.00007 -0.00004 -0.00011 2.12717 A43 2.06018 0.00046 -0.00228 0.00537 0.00309 2.06327 A44 2.09572 -0.00040 0.00233 -0.00534 -0.00301 2.09271 A45 2.00275 0.00016 -0.00033 0.00088 0.00055 2.00330 A46 2.07612 -0.00022 -0.00265 0.00384 0.00120 2.07732 A47 2.20430 0.00006 0.00295 -0.00471 -0.00176 2.20255 A48 2.04269 -0.00008 0.00086 -0.00163 -0.00078 2.04191 A49 2.11509 -0.00000 0.00041 -0.00070 -0.00030 2.11480 A50 2.12541 0.00008 -0.00126 0.00233 0.00107 2.12647 A51 2.06773 0.00001 0.00104 -0.00173 -0.00068 2.06705 A52 2.12569 -0.00010 0.00081 -0.00167 -0.00085 2.12484 A53 2.08976 0.00009 -0.00186 0.00339 0.00153 2.09129 A54 1.92335 0.00082 0.00306 -0.00298 0.00009 1.92344 A55 2.13922 -0.00021 -0.00078 0.00097 0.00019 2.13940 A56 2.22061 -0.00061 -0.00229 0.00199 -0.00030 2.22030 A57 1.92175 0.00003 0.00053 -0.00087 -0.00034 1.92141 A58 2.11136 -0.00018 0.00079 -0.00190 -0.00112 2.11025 A59 2.25002 0.00015 -0.00132 0.00279 0.00147 2.25149 A60 2.06745 -0.00010 0.00054 -0.00108 -0.00054 2.06691 A61 2.08260 -0.00008 0.00101 -0.00183 -0.00082 2.08178 A62 2.13313 0.00018 -0.00155 0.00291 0.00136 2.13449 A63 2.11760 0.00027 0.00268 -0.00376 -0.00108 2.11652 A64 2.08490 -0.00017 -0.00253 0.00377 0.00124 2.08613 A65 2.08069 -0.00009 -0.00015 -0.00001 -0.00016 2.08053 A66 1.99743 0.00144 0.00452 -0.00372 0.00081 1.99824 A67 2.12648 -0.00067 -0.00171 0.00113 -0.00058 2.12590 A68 2.15926 -0.00077 -0.00281 0.00259 -0.00022 2.15903 A69 2.10587 0.00005 0.00027 -0.00031 -0.00004 2.10584 A70 2.09922 0.00003 -0.00110 0.00194 0.00084 2.10006 A71 2.07802 -0.00008 0.00081 -0.00161 -0.00080 2.07722 A72 2.10466 0.00012 -0.00103 0.00195 0.00092 2.10559 A73 2.07560 0.00002 -0.00258 0.00439 0.00181 2.07741 A74 2.10292 -0.00014 0.00361 -0.00634 -0.00274 2.10018 A75 2.08708 -0.00002 0.00117 -0.00193 -0.00076 2.08632 A76 2.10341 -0.00002 0.00157 -0.00267 -0.00109 2.10232 A77 2.09268 0.00003 -0.00274 0.00460 0.00186 2.09453 A78 2.08793 -0.00001 0.00232 -0.00385 -0.00153 2.08640 A79 2.10370 -0.00003 0.00041 -0.00079 -0.00038 2.10332 A80 2.09156 0.00004 -0.00273 0.00464 0.00191 2.09347 A81 2.10011 -0.00005 -0.00259 0.00416 0.00157 2.10168 A82 2.09058 0.00009 0.00078 -0.00107 -0.00029 2.09029 A83 2.09250 -0.00005 0.00181 -0.00309 -0.00128 2.09121 A84 3.14257 -0.00011 -0.00135 -0.00195 -0.00330 3.13927 A85 3.14211 -0.00004 -0.00059 -0.00057 -0.00116 3.14095 D1 0.00438 0.00009 0.00147 0.00072 0.00219 0.00657 D2 -3.13834 0.00006 0.00633 -0.00833 -0.00200 -3.14034 D3 -0.00341 -0.00013 -0.00237 -0.00041 -0.00279 -0.00620 D4 3.12818 -0.00007 -0.00224 0.00128 -0.00096 3.12723 D5 -2.88632 0.00048 0.01501 -0.01695 -0.00194 -2.88826 D6 -0.80515 0.00052 0.01377 -0.01726 -0.00349 -0.80864 D7 1.31869 -0.00060 0.01451 -0.02251 -0.00800 1.31069 D8 3.02938 0.00004 0.00026 0.00055 0.00082 3.03020 D9 0.01107 0.00016 0.00307 -0.00056 0.00252 0.01359 D10 -1.03120 -0.00001 0.00427 -0.00273 0.00154 -1.02966 D11 1.04466 0.00009 0.00229 0.00220 0.00449 1.04915 D12 3.11403 0.00031 0.00461 0.00006 0.00467 3.11870 D13 1.95899 -0.00013 0.00059 -0.00091 -0.00032 1.95867 D14 -2.24833 -0.00003 -0.00140 0.00402 0.00263 -2.24571 D15 -0.17896 0.00019 0.00092 0.00188 0.00280 -0.17616 D16 -0.01644 -0.00021 -0.00352 0.00053 -0.00297 -0.01942 D17 3.12927 -0.00002 -0.00395 0.00553 0.00158 3.13085 D18 -3.01916 -0.00009 -0.00013 -0.00114 -0.00126 -3.02042 D19 0.12655 0.00009 -0.00056 0.00386 0.00330 0.12985 D20 -0.00401 -0.00002 -0.00011 -0.00080 -0.00091 -0.00492 D21 3.13876 0.00001 -0.00518 0.00865 0.00347 -3.14096 D22 0.00130 -0.00009 -0.00183 0.00048 -0.00136 -0.00006 D23 -3.13503 0.00001 0.00133 -0.00123 0.00011 -3.13492 D24 -0.00240 -0.00009 -0.00181 0.00050 -0.00131 -0.00371 D25 3.13305 -0.00005 -0.00162 0.00137 -0.00025 3.13280 D26 0.01386 0.00013 0.00219 -0.00020 0.00199 0.01585 D27 -3.13210 -0.00007 0.00265 -0.00549 -0.00283 -3.13493 D28 -0.00707 -0.00002 -0.00018 -0.00020 -0.00038 -0.00746 D29 3.14080 -0.00006 -0.00039 -0.00108 -0.00147 3.13933 D30 -0.94080 -0.00002 0.02868 -0.01493 0.01375 -0.92705 D31 1.21282 -0.00017 0.02275 -0.00821 0.01454 1.22735 D32 -3.02087 -0.00023 0.02404 -0.01049 0.01355 -3.00732 D33 -3.01129 -0.00004 0.03146 -0.01673 0.01474 -2.99655 D34 -0.85768 -0.00019 0.02554 -0.01001 0.01553 -0.84215 D35 1.19182 -0.00025 0.02683 -0.01229 0.01454 1.20636 D36 1.15043 0.00083 0.03011 -0.01144 0.01868 1.16910 D37 -2.97914 0.00068 0.02419 -0.00473 0.01946 -2.95968 D38 -0.92964 0.00063 0.02548 -0.00700 0.01847 -0.91117 D39 1.27846 0.00052 0.00765 -0.00555 0.00210 1.28055 D40 -0.80111 0.00041 0.00699 -0.00618 0.00081 -0.80029 D41 -2.91056 0.00027 0.00785 -0.00908 -0.00123 -2.91179 D42 -2.95150 -0.00041 0.00389 -0.00456 -0.00067 -2.95217 D43 1.25212 -0.00052 0.00323 -0.00518 -0.00195 1.25017 D44 -0.85733 -0.00066 0.00409 -0.00809 -0.00400 -0.86133 D45 -0.84381 0.00028 0.00565 -0.00416 0.00150 -0.84232 D46 -2.92338 0.00018 0.00500 -0.00479 0.00021 -2.92317 D47 1.25036 0.00004 0.00585 -0.00769 -0.00183 1.24852 D48 -3.07716 0.00049 0.02991 0.03107 0.06099 -3.01617 D49 0.06941 0.00024 0.03050 0.01987 0.05039 0.11980 D50 1.14684 0.00078 0.03164 0.02751 0.05914 1.20598 D51 -1.98977 0.00053 0.03223 0.01631 0.04853 -1.94125 D52 -0.96886 0.00049 0.02979 0.03024 0.06003 -0.90883 D53 2.17771 0.00024 0.03038 0.01904 0.04942 2.22714 D54 1.11866 -0.00028 -0.00441 -0.00255 -0.00697 1.11169 D55 -0.98209 -0.00030 -0.00366 -0.00394 -0.00761 -0.98970 D56 -3.07548 -0.00029 -0.00560 -0.00064 -0.00624 -3.08171 D57 -1.05132 0.00010 0.00178 -0.00898 -0.00719 -1.05851 D58 3.13112 0.00008 0.00253 -0.01037 -0.00783 3.12329 D59 1.03773 0.00009 0.00060 -0.00706 -0.00646 1.03127 D60 -3.11835 0.00006 -0.00150 -0.00356 -0.00506 -3.12341 D61 1.06409 0.00005 -0.00075 -0.00495 -0.00570 1.05839 D62 -1.02930 0.00006 -0.00268 -0.00165 -0.00433 -1.03363 D63 1.86661 0.00000 -0.00161 0.00149 -0.00011 1.86650 D64 -1.27624 -0.00003 0.00381 -0.00860 -0.00478 -1.28103 D65 -2.25234 -0.00004 -0.00755 0.00900 0.00145 -2.25089 D66 0.88799 -0.00006 -0.00213 -0.00109 -0.00322 0.88477 D67 -0.16703 -0.00003 -0.00270 0.00200 -0.00070 -0.16773 D68 2.97330 -0.00006 0.00272 -0.00809 -0.00538 2.96793 D69 0.00590 0.00028 0.00251 0.00097 0.00349 0.00939 D70 -3.14058 -0.00009 0.00097 -0.00577 -0.00478 3.13783 D71 -3.14046 0.00052 0.00194 0.01171 0.01364 -3.12682 D72 -0.00375 0.00015 0.00040 0.00497 0.00537 0.00162 D73 3.13803 0.00008 -0.00108 0.00559 0.00453 -3.14063 D74 0.00224 0.00027 0.00148 0.00684 0.00834 0.01058 D75 0.00115 -0.00016 -0.00052 -0.00499 -0.00551 -0.00437 D76 -3.13464 0.00004 0.00203 -0.00374 -0.00170 -3.13634 D77 3.14055 -0.00041 -0.00184 -0.00809 -0.00993 3.13062 D78 -0.00002 -0.00033 -0.00106 -0.00687 -0.00793 -0.00796 D79 0.00377 -0.00005 -0.00033 -0.00143 -0.00176 0.00201 D80 -3.13680 0.00004 0.00046 -0.00022 0.00023 -3.13657 D81 0.00120 0.00007 0.00059 0.00159 0.00218 0.00339 D82 -3.14109 0.00010 0.00045 0.00248 0.00293 -3.13816 D83 3.13688 -0.00013 -0.00204 0.00035 -0.00167 3.13520 D84 -0.00541 -0.00009 -0.00218 0.00124 -0.00093 -0.00634 D85 0.00201 0.00015 0.00290 0.00006 0.00296 0.00497 D86 -3.12857 0.00009 0.00273 -0.00177 0.00096 -3.12761 D87 3.13788 0.00004 -0.00058 0.00195 0.00138 3.13926 D88 0.00730 -0.00002 -0.00074 0.00012 -0.00062 0.00668 D89 -2.94958 -0.00006 -0.00175 0.00041 -0.00134 -2.95092 D90 0.19303 -0.00008 -0.00178 -0.00000 -0.00178 0.19125 D91 0.19794 0.00005 0.00184 -0.00154 0.00030 0.19825 D92 -2.94263 0.00004 0.00181 -0.00195 -0.00013 -2.94277 D93 3.14122 -0.00001 -0.00069 0.00106 0.00036 3.14158 D94 -0.00116 -0.00005 0.00038 -0.00232 -0.00195 -0.00311 D95 -0.00140 -0.00009 -0.00148 -0.00017 -0.00165 -0.00304 D96 3.13940 -0.00014 -0.00041 -0.00354 -0.00395 3.13545 D97 3.13959 -0.00000 0.00057 -0.00117 -0.00060 3.13899 D98 -0.00121 0.00004 -0.00051 0.00224 0.00173 0.00052 D99 -0.00132 -0.00004 0.00071 -0.00203 -0.00132 -0.00265 D100 3.14107 0.00001 -0.00038 0.00137 0.00100 -3.14111 D101 -3.13221 -0.00001 0.00068 -0.00151 -0.00083 -3.13304 D102 0.02304 -0.00001 0.00194 -0.00354 -0.00160 0.02144 D103 0.00837 0.00000 0.00071 -0.00110 -0.00039 0.00798 D104 -3.11956 0.00000 0.00197 -0.00313 -0.00116 -3.12073 D105 3.13400 0.00001 -0.00092 0.00183 0.00091 3.13491 D106 -0.00489 0.00001 -0.00158 0.00289 0.00131 -0.00358 D107 -0.00660 -0.00000 -0.00094 0.00143 0.00049 -0.00612 D108 3.13769 -0.00000 -0.00161 0.00249 0.00088 3.13858 D109 -0.00446 -0.00000 0.00001 -0.00007 -0.00006 -0.00452 D110 -3.13944 0.00001 0.00041 -0.00054 -0.00012 -3.13956 D111 3.12364 -0.00000 -0.00125 0.00197 0.00072 3.12436 D112 -0.01134 0.00000 -0.00085 0.00150 0.00065 -0.01069 D113 0.00097 0.00001 0.00046 -0.00059 -0.00013 0.00084 D114 -3.13859 -0.00001 -0.00011 0.00003 -0.00008 -3.13867 D115 3.13982 0.00001 0.00113 -0.00165 -0.00052 3.13929 D116 0.00025 -0.00000 0.00055 -0.00103 -0.00047 -0.00022 D117 -0.00129 0.00000 -0.00050 0.00092 0.00042 -0.00087 D118 -3.14005 0.00002 -0.00001 0.00048 0.00048 -3.13957 D119 3.13373 -0.00000 -0.00088 0.00136 0.00047 3.13420 D120 -0.00503 0.00001 -0.00039 0.00092 0.00053 -0.00450 D121 0.00303 -0.00001 0.00026 -0.00059 -0.00033 0.00270 D122 -3.14140 -0.00002 -0.00023 -0.00015 -0.00038 3.14140 D123 -3.14058 0.00001 0.00084 -0.00122 -0.00038 -3.14096 D124 -0.00183 -0.00001 0.00034 -0.00078 -0.00043 -0.00226 Item Value Threshold Converged? Maximum Force 0.001495 0.000002 NO RMS Force 0.000343 0.000001 NO Maximum Displacement 0.251008 0.000006 NO RMS Displacement 0.041176 0.000004 NO Predicted change in Energy=-1.345927D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.759610 -1.565213 2.605204 2 9 0 -3.557290 -0.872001 1.753208 3 9 0 -6.949917 -0.982052 -1.467768 4 8 0 -0.789975 0.305166 -1.229363 5 7 0 -2.201456 1.999620 0.780391 6 7 0 1.569546 -1.036983 0.233479 7 7 0 -1.975858 2.745828 -0.321165 8 7 0 -3.820460 3.467198 0.750651 9 7 0 8.700728 0.799803 -1.712811 10 6 0 -1.508746 -0.184346 -0.122850 11 6 0 -0.866758 -1.543450 0.282835 12 6 0 -1.391605 0.825520 1.043987 13 6 0 -2.980169 -0.402469 -0.489857 14 6 0 -0.781850 -2.495838 -0.913112 15 6 0 0.499272 -1.354317 0.892106 16 6 0 -3.938509 -0.741971 0.462901 17 6 0 -3.427759 -0.262543 -1.804832 18 6 0 2.669964 -0.935788 1.062217 19 6 0 -5.276215 -0.942750 0.171152 20 6 0 -4.761626 -0.456640 -2.151870 21 6 0 -3.310374 2.432706 1.398700 22 6 0 2.417537 -1.184829 2.383578 23 6 0 -5.660888 -0.794160 -1.153011 24 6 0 3.975024 -0.572662 0.477901 25 6 0 -2.971166 3.615161 -0.296032 26 6 0 5.158765 -0.675415 1.221229 27 6 0 4.036022 -0.115099 -0.845483 28 6 0 6.376569 -0.321310 0.662982 29 6 0 5.249131 0.239948 -1.415180 30 6 0 6.422444 0.138405 -0.659246 31 6 0 7.683610 0.504755 -1.244139 32 1 0 -1.517369 -1.976612 1.049044 33 1 0 -0.346758 1.131901 1.136414 34 1 0 -1.730098 0.396475 1.987067 35 1 0 -0.120255 -2.079157 -1.673231 36 1 0 -1.770907 -2.652859 -1.349124 37 1 0 -0.385552 -3.461397 -0.592200 38 1 0 -1.025374 1.242798 -1.342391 39 1 0 -2.703235 -0.003805 -2.567811 40 1 0 -5.986274 -1.201222 0.946670 41 1 0 -5.106024 -0.350555 -3.173522 42 1 0 -3.690146 1.974718 2.301523 43 1 0 3.097720 -1.158934 3.222178 44 1 0 -3.080381 4.377900 -1.053640 45 1 0 5.135012 -1.045583 2.240261 46 1 0 3.119629 -0.039489 -1.418298 47 1 0 7.290469 -0.403869 1.240332 48 1 0 5.293543 0.596235 -2.438300 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.454443 0.000000 3 F 8.738763 4.679393 0.000000 4 O 4.539101 4.235503 6.297512 0.000000 5 N 4.980551 3.321274 6.040900 2.983716 0.000000 6 N 2.561270 5.349883 8.687837 3.083604 4.872425 7 N 5.884853 4.460116 6.320842 2.861464 1.349498 8 N 7.052771 4.461281 5.874582 4.806532 2.185371 9 N 9.343442 12.847849 15.753658 9.515873 11.247810 10 C 3.807165 2.861642 5.661403 1.407347 2.462803 11 C 2.835304 3.138758 6.354888 2.389565 3.818681 12 C 3.575014 2.841612 6.361687 2.408495 1.450466 13 C 4.991726 2.363233 4.129301 2.417554 2.826651 14 C 3.952305 4.177221 6.375284 2.818813 5.009229 15 C 1.745554 4.174904 7.822916 2.986080 4.307587 16 C 5.228720 1.351713 3.585206 3.724718 3.261054 17 C 6.219279 3.612183 3.610665 2.758870 3.647544 18 C 2.535042 6.265798 9.947113 4.331568 5.694451 19 C 6.537832 2.337222 2.342836 4.862621 4.299169 20 C 7.371753 4.107625 2.352163 4.147937 4.602808 21 C 5.831276 3.332826 5.755300 4.217293 1.341481 22 C 1.715381 6.016127 10.130310 5.055844 5.834897 23 C 7.479405 3.588495 1.340138 4.994011 4.848806 24 C 3.981138 7.645375 11.104394 5.137173 6.697539 25 C 7.012285 4.967650 6.191752 4.072440 2.088328 26 C 4.696774 8.734487 12.407454 6.508029 7.843659 27 C 4.974429 8.061295 11.037650 4.859448 6.783925 28 C 6.072046 10.008666 13.511917 7.438601 8.887238 29 C 6.291096 9.424869 12.260213 6.042316 7.964183 30 C 6.754749 10.316779 13.443555 7.236838 8.939145 31 C 8.188039 11.714835 14.710565 8.475947 10.200385 32 H 2.788461 2.424312 6.069273 3.305564 4.043583 33 H 3.264325 3.834524 7.406231 2.544963 2.078362 34 H 3.229390 2.236593 6.409581 3.352252 2.061145 35 H 4.398103 5.001092 6.920270 2.516056 5.195005 36 H 4.819045 3.998385 5.443145 3.118731 5.134760 37 H 3.889769 4.718669 7.071398 3.841423 5.916436 38 H 5.162809 4.523903 6.329762 0.973315 2.542075 39 H 6.417895 4.489363 4.494593 2.355307 3.933948 40 H 6.956305 2.580476 2.608860 5.831454 4.959626 41 H 8.323144 5.190679 2.590044 4.778912 5.439969 42 H 5.694178 2.902087 5.794493 4.864726 2.128535 43 H 2.452035 6.821243 11.089720 6.088841 6.634761 44 H 7.965756 5.972211 6.623737 4.675896 3.129281 45 H 4.421238 8.707667 12.641164 6.997735 8.076400 46 H 4.907758 7.438600 10.113685 3.929311 6.107875 47 H 6.772275 10.869961 14.507125 8.479133 9.802292 48 H 7.117959 9.902610 12.382860 6.209302 8.276742 6 7 8 9 10 6 N 0.000000 7 N 5.214133 0.000000 8 N 7.043244 2.252048 0.000000 9 N 7.616796 10.941353 13.037017 0.000000 10 C 3.214007 2.973792 4.409173 10.379301 0.000000 11 C 2.488880 4.471333 5.835221 10.050385 1.556885 12 C 3.590858 2.427463 3.600535 10.462112 1.547598 13 C 4.650348 3.308907 4.149611 11.806119 1.532110 14 C 2.995329 5.408430 6.896308 10.070753 2.548703 15 C 1.296139 4.940596 6.475115 8.870722 2.535962 16 C 5.520719 4.078173 4.220645 12.917473 2.560820 17 C 5.452296 3.655076 4.538247 12.175272 2.552997 18 C 1.381291 6.087011 7.849138 6.861718 4.408022 19 C 6.846693 4.973965 4.680030 14.210585 3.854275 20 C 6.790467 4.622530 4.970607 13.527986 3.843475 21 C 6.100009 2.199298 1.323000 12.514570 3.522774 22 C 2.316004 6.485956 7.951127 7.758715 4.764330 23 C 7.366173 5.177154 5.016999 14.460641 4.321272 24 C 2.462043 6.860312 8.784329 5.386572 5.530228 25 C 6.522338 1.321745 1.356002 12.089939 4.074913 26 C 3.740170 8.061435 9.899958 4.830152 6.819340 27 C 2.845616 6.678512 8.780935 4.832058 5.592088 28 C 4.878947 8.952034 10.878414 3.507564 7.925558 29 C 4.229417 7.725074 9.867292 3.509351 6.893405 30 C 5.072387 8.800252 10.862125 2.595771 7.955857 31 C 6.476271 9.958896 12.045700 1.158118 9.286094 32 H 3.328227 4.938534 5.918474 10.942843 2.141407 33 H 3.031761 2.717216 4.203455 9.491332 2.160663 34 H 4.002191 3.302694 3.915058 11.074923 2.199568 35 H 2.752653 5.343391 7.094278 9.278993 2.814587 36 H 4.034143 5.499502 6.787108 11.032147 2.768760 37 H 3.222102 6.413437 7.849031 10.098222 3.495843 38 H 3.796627 2.050712 4.140204 9.743230 1.938471 39 H 5.212614 3.624496 4.930339 11.464170 2.727130 40 H 7.591182 5.768019 5.150080 15.059382 4.714464 41 H 7.526093 5.246090 5.623793 13.931382 4.719601 42 H 6.404023 3.226745 2.156312 13.077808 3.911221 43 H 3.358945 7.317352 8.681634 7.719097 5.775687 44 H 7.252549 2.102416 2.152339 12.330119 4.914316 45 H 4.091430 8.455778 10.138275 5.634408 7.103910 46 H 2.475099 5.909795 8.072548 5.651532 4.808432 47 H 5.843247 9.910786 11.776149 3.486934 8.906886 48 H 4.865589 7.870654 10.073574 3.489511 7.227845 11 12 13 14 15 11 C 0.000000 12 C 2.542997 0.000000 13 C 2.522974 2.526692 0.000000 14 C 1.531190 3.903006 3.064955 0.000000 15 C 1.507654 2.889667 3.862946 2.490614 0.000000 16 C 3.179692 3.046540 1.393350 3.864448 4.500343 17 C 3.543699 3.666821 1.396093 3.575417 4.887435 18 C 3.672205 4.427062 5.883652 4.272084 2.217207 19 C 4.451586 4.356468 2.449624 4.877194 5.834844 20 C 4.720057 4.818141 2.436968 4.640201 6.143995 21 C 4.798565 2.527952 3.422557 6.002371 5.395516 22 C 3.915141 4.510606 6.164734 4.777341 2.435766 23 C 5.060313 5.067242 2.789166 5.172840 6.514895 24 C 4.941997 5.574592 7.024260 5.316143 3.586558 25 C 5.601329 3.474588 4.022313 6.520598 6.176676 26 C 6.159626 6.722467 8.321332 6.569647 4.720180 27 C 5.229775 5.823573 7.031074 5.374420 4.130796 28 C 7.355537 7.861610 9.427840 7.645627 5.971785 29 C 6.593016 7.105615 8.306040 6.641486 5.516014 30 C 7.539802 8.026985 9.419680 7.674994 6.302291 31 C 8.923877 9.364717 10.728848 8.987611 7.722331 32 H 1.094531 2.804957 2.643091 2.158851 2.116299 33 H 2.855959 1.092757 3.454548 4.189315 2.637563 34 H 2.722696 1.089980 2.887238 4.204247 3.038800 35 H 2.161121 4.175734 3.520052 1.090465 2.736816 36 H 2.170613 4.239100 2.695350 1.092243 3.444275 37 H 2.162352 4.697543 4.012425 1.091944 2.725044 38 H 3.229504 2.450111 2.693500 3.771072 3.750004 39 H 3.724156 3.931061 2.133897 3.555275 4.904178 40 H 5.173707 5.022762 3.426118 5.676341 6.487583 41 H 5.598283 5.741728 3.424034 5.330119 6.996872 42 H 4.942077 2.861004 3.734553 6.227193 5.533548 43 H 4.950220 5.369973 7.161856 5.825719 3.495617 44 H 6.461322 4.457736 4.814543 7.249226 7.032650 45 H 6.332507 6.894115 8.586228 6.859757 4.837657 46 H 4.587705 5.211748 6.180720 4.637931 3.732694 47 H 8.291912 8.770881 10.415352 8.612548 6.866219 48 H 7.066268 7.541226 8.558513 6.985522 6.154778 16 17 18 19 20 16 C 0.000000 17 C 2.373464 0.000000 18 C 6.638422 6.771665 0.000000 19 C 1.383794 2.789979 7.995986 0.000000 20 C 2.756078 1.391873 8.111009 2.428484 0.000000 21 C 3.368805 4.188170 6.872002 4.094522 4.802187 22 C 6.654655 7.249888 1.368114 8.009197 8.522965 23 C 2.362306 2.386284 8.621507 1.386889 1.385753 24 C 7.915358 7.752950 1.475285 9.263718 9.124594 25 C 4.527288 4.185875 7.374165 5.128944 4.819694 26 C 9.129068 9.113501 2.507431 10.491088 10.480450 27 C 8.105429 7.526628 2.485752 9.404058 8.900670 28 C 10.325590 10.110312 3.778345 11.679702 11.489173 29 C 9.428896 8.700158 3.764565 10.709721 10.061968 30 C 10.458662 9.924698 4.265962 11.777821 11.298913 31 C 11.812787 11.151934 5.703603 13.116988 12.515277 32 H 2.780255 3.838259 4.314770 3.996059 4.804308 33 H 4.106786 4.481961 3.658067 5.434652 5.729514 34 H 2.914827 4.206526 4.689437 4.203096 5.200843 35 H 4.574953 3.775843 4.071276 5.592593 4.940039 36 H 3.410781 2.943882 5.337061 4.186036 3.796338 37 H 4.596958 4.578009 4.295576 5.553816 5.532736 38 H 3.960397 2.872518 4.917712 5.013689 4.183650 39 H 3.354997 1.083521 6.551104 3.873469 2.148265 40 H 2.153669 3.872710 8.661077 1.082784 3.413959 41 H 3.839254 2.167402 8.874117 3.400956 1.083345 42 H 3.289774 4.683624 7.103374 3.945341 5.185777 43 H 7.569411 8.285905 2.213188 8.915059 9.546881 44 H 5.408268 4.713669 8.110400 5.884821 5.235024 45 H 9.250944 9.502473 2.734284 10.615339 10.843483 46 H 7.338235 6.562580 2.675538 8.592579 7.926306 47 H 11.260934 11.143312 4.654431 12.623592 12.520496 48 H 9.769265 8.786347 4.635071 10.995339 10.114198 21 22 23 24 25 21 C 0.000000 22 C 6.845839 0.000000 23 C 4.738018 8.827289 0.000000 24 C 7.934553 2.536162 9.775466 0.000000 25 C 2.094130 7.697944 5.235564 8.147784 0.000000 26 C 9.023205 3.020743 11.077726 1.401548 9.317022 27 C 8.093035 3.767048 9.725522 1.401581 7.957225 28 C 10.097660 4.402277 12.182848 2.421745 10.188015 29 C 9.273146 4.947572 10.962054 2.422280 8.956441 30 C 10.209148 5.200865 12.129320 2.790803 10.022957 31 C 11.470365 6.614117 13.407875 4.228458 11.139918 32 H 4.772757 4.229821 4.839007 5.697688 5.932173 33 H 3.247138 3.816279 6.098455 4.692225 3.886643 34 H 2.643801 4.456526 5.169992 5.980404 4.136754 35 H 6.322225 4.868050 5.711433 4.864998 6.515338 36 H 5.981928 5.799244 4.315690 6.378162 6.468207 37 H 6.874498 4.679244 5.937831 5.338963 7.539947 38 H 3.761739 5.624042 5.066859 5.622574 3.241771 39 H 4.694508 7.220345 3.372541 7.362004 4.281317 40 H 4.535439 8.525786 2.163385 9.992112 5.816592 41 H 5.645894 9.390492 2.141758 9.790181 5.344574 42 H 1.081235 6.877010 4.846062 8.280675 3.155198 43 H 7.568925 1.080079 9.797375 2.940142 8.485350 44 H 3.138575 8.543157 5.780926 8.753995 1.080587 45 H 9.172310 2.724812 11.319407 2.162207 9.688418 46 H 7.442591 4.032244 8.816881 2.147451 7.191226 47 H 10.974931 5.065804 13.176421 3.406166 11.127181 48 H 9.598051 5.890171 11.116867 3.407205 9.055862 26 27 28 29 30 26 C 0.000000 27 C 2.417809 0.000000 28 C 1.385668 2.792158 0.000000 29 C 2.792259 1.386451 2.429997 0.000000 30 C 2.407358 2.407064 1.400617 1.399432 0.000000 31 C 3.720979 3.721295 2.455168 2.454804 1.437655 32 H 6.803934 6.155860 8.074857 7.534657 8.392387 33 H 5.795202 4.969073 6.894860 6.214514 7.073438 34 H 7.013693 6.444625 8.245391 7.765914 8.575168 35 H 6.181945 4.670902 7.124369 5.854498 6.982310 36 H 7.650970 6.357224 8.710111 7.592998 8.683206 37 H 6.464493 5.550872 7.560549 6.791679 7.701420 38 H 6.963854 5.263890 7.826667 6.354559 7.560183 39 H 8.753224 6.956752 9.642700 8.039160 9.324208 40 H 11.160813 10.239038 12.397363 11.571069 12.583714 41 H 11.170732 9.436748 12.106591 10.519966 11.809582 42 H 9.300186 8.600271 10.454440 9.835343 10.695918 43 H 2.912987 4.303007 4.242870 5.300050 5.272791 44 H 9.929479 8.418644 10.698751 9.307746 10.413095 45 H 1.084442 3.405201 2.133973 3.876579 3.386214 46 H 3.395524 1.083333 3.875410 2.147760 3.393581 47 H 2.149015 3.876265 1.084141 3.410762 2.157759 48 H 3.876521 2.150447 3.410688 1.084292 2.156168 31 32 33 34 35 31 C 0.000000 32 H 9.801728 0.000000 33 H 8.399235 3.322772 0.000000 34 H 9.953407 2.560602 1.782720 0.000000 35 H 8.231708 3.061572 4.272740 4.702992 0.000000 36 H 9.968421 2.504556 4.746631 4.519986 1.777310 37 H 9.014808 2.485816 4.907953 4.831522 1.774711 38 H 8.740753 4.040497 2.572409 3.506877 3.458913 39 H 10.483191 4.287177 4.534765 4.674841 3.432076 40 H 13.949041 4.536830 6.106031 4.663700 6.484199 41 H 12.962592 5.775168 6.589676 6.211812 5.486058 42 H 12.003950 4.680029 3.639514 2.536044 6.706467 43 H 6.614093 5.166251 4.632793 5.220405 5.930194 44 H 11.441199 6.873435 4.775515 5.188537 7.130205 45 H 4.586932 6.822022 6.000810 7.019500 6.633365 46 H 4.599614 5.598389 4.462572 5.941921 3.836937 47 H 2.674463 8.949196 7.790804 9.086737 8.137215 48 H 2.673352 8.072770 6.699143 8.303934 6.087056 36 37 38 39 40 36 H 0.000000 37 H 1.773662 0.000000 38 H 3.966359 4.806414 0.000000 39 H 3.061360 4.607564 2.422992 0.000000 40 H 5.014703 6.232544 5.985279 4.956181 0.000000 41 H 4.444327 6.214774 4.748001 2.502102 4.298193 42 H 6.198804 6.988943 4.573272 5.347799 4.146617 43 H 6.843401 5.655440 6.603295 8.277039 9.364757 44 H 7.157766 8.302386 3.759694 4.651267 6.600914 45 H 7.947247 6.658500 7.484814 9.254241 11.197349 46 H 5.545433 4.967714 4.339478 5.935352 9.479461 47 H 9.688744 8.463329 8.862009 10.702155 13.303906 48 H 7.851711 7.219736 6.445756 8.020304 11.913150 41 42 43 44 45 41 H 0.000000 42 H 6.114550 0.000000 43 H 10.433593 7.532762 0.000000 44 H 5.563759 4.171836 9.333172 0.000000 45 H 11.604780 9.327882 2.264413 10.380590 0.000000 46 H 8.416587 8.016678 4.773641 7.621445 4.296400 47 H 13.158950 11.285287 4.698615 11.648268 2.461229 48 H 10.468426 10.250502 6.320069 9.291979 4.960810 46 47 48 46 H 0.000000 47 H 4.959535 0.000000 48 H 2.484039 4.303517 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2900364 0.0617258 0.0597642 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3107.5409327741 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : TetraHydroFuran, Eps= 7.425700 Eps(inf)= 1.974025 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.75D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-44069.chk" B after Tr= -0.002311 0.007635 0.005169 Rot= 1.000000 -0.000342 -0.000167 0.000424 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= 1009 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 1009 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= 41626875. Iteration 1 A*A^-1 deviation from unit magnitude is 4.66D-15 for 1659. Iteration 1 A*A^-1 deviation from orthogonality is 1.86D-15 for 821 244. Iteration 1 A^-1*A deviation from unit magnitude is 4.88D-15 for 1659. Iteration 1 A^-1*A deviation from orthogonality is 1.81D-15 for 2258 2125. Error on total polarization charges = 0.00945 SCF Done: E(RM062X) = -1794.87993227 A.U. after 10 cycles NFock= 10 Conv=0.86D-08 -V/T= 2.0070 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000293894 -0.000030574 -0.000000561 2 9 -0.000449807 -0.000878342 0.000260784 3 9 0.000167872 -0.000038334 0.000072528 4 8 -0.000015630 -0.000752926 0.000413325 5 7 0.000401515 0.000426282 -0.000438659 6 7 0.000219928 0.000144399 0.000206029 7 7 0.000596571 -0.000573315 -0.000276507 8 7 -0.000559932 0.000293605 0.000332760 9 7 -0.000404578 -0.000100386 0.000086347 10 6 -0.000097601 0.000031081 0.000008689 11 6 0.000028444 0.000606727 -0.000681630 12 6 0.000769445 0.000228552 0.000085047 13 6 0.000001578 0.000302999 -0.000460812 14 6 0.000064788 0.000196454 0.000146372 15 6 0.000510274 -0.000066636 0.000026105 16 6 -0.000104473 0.000059574 -0.000391081 17 6 0.000313442 -0.000388329 0.000432313 18 6 -0.000303534 -0.000024743 -0.000543048 19 6 -0.000109107 -0.000010481 -0.000135560 20 6 -0.000195349 -0.000100723 0.000176399 21 6 0.000030424 0.001170317 -0.001083888 22 6 -0.000010212 -0.000046519 0.000129951 23 6 -0.000087499 0.000095127 -0.000103885 24 6 -0.000013061 0.000121447 -0.000304060 25 6 -0.000414174 -0.001106825 0.001618095 26 6 -0.000255073 0.000144732 -0.000434199 27 6 -0.000249468 -0.000303433 0.000757279 28 6 -0.000231446 0.000137111 -0.000470796 29 6 0.000321072 -0.000102787 0.000509880 30 6 -0.000014623 -0.000042595 0.000063649 31 6 0.000794278 0.000179822 -0.000120468 32 1 -0.000481961 -0.000100097 0.000344532 33 1 0.000029084 0.000039993 -0.000222751 34 1 0.000414591 0.000320542 -0.000249083 35 1 0.000036001 0.000122349 0.000063805 36 1 -0.000108680 0.000032775 0.000019704 37 1 0.000078116 -0.000045632 -0.000005128 38 1 -0.000170494 0.000000407 0.000166087 39 1 0.000256639 0.000094142 0.000038483 40 1 0.000029051 0.000035934 -0.000099432 41 1 -0.000001373 0.000016005 0.000125846 42 1 -0.000155823 0.000063002 -0.000126509 43 1 -0.000139132 0.000044137 -0.000099122 44 1 -0.000040916 -0.000076594 0.000164443 45 1 -0.000040132 -0.000071482 0.000045081 46 1 -0.000287397 -0.000082465 0.000030686 47 1 0.000066240 0.000058403 -0.000166358 48 1 0.000106016 -0.000022703 0.000089320 ------------------------------------------------------------------- Cartesian Forces: Max 0.001618095 RMS 0.000348777 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002181437 RMS 0.000376755 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= -2.95D-05 DEPred=-1.35D-04 R= 2.19D-01 Trust test= 2.19D-01 RLast= 1.48D-01 DXMaxT set to 3.00D-01 ITU= 0 0 0 Eigenvalues --- 0.00229 0.00266 0.00357 0.00674 0.00724 Eigenvalues --- 0.01041 0.01099 0.01236 0.01464 0.01554 Eigenvalues --- 0.01576 0.01594 0.01697 0.01730 0.01788 Eigenvalues --- 0.01998 0.02088 0.02102 0.02149 0.02154 Eigenvalues --- 0.02174 0.02183 0.02185 0.02191 0.02201 Eigenvalues --- 0.02208 0.02215 0.02236 0.02240 0.02270 Eigenvalues --- 0.02274 0.02286 0.02303 0.02373 0.02477 Eigenvalues --- 0.02522 0.02565 0.02643 0.03864 0.04480 Eigenvalues --- 0.04770 0.05254 0.05435 0.05644 0.05712 Eigenvalues --- 0.05784 0.06397 0.07270 0.09069 0.12621 Eigenvalues --- 0.13529 0.15999 0.15999 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16004 0.16115 0.16809 Eigenvalues --- 0.16879 0.18089 0.18921 0.21420 0.22044 Eigenvalues --- 0.22284 0.22495 0.23301 0.23635 0.23833 Eigenvalues --- 0.23868 0.24348 0.24628 0.24712 0.24848 Eigenvalues --- 0.24998 0.25000 0.25000 0.25000 0.25000 Eigenvalues --- 0.26273 0.27189 0.29050 0.29144 0.29339 Eigenvalues --- 0.29753 0.31425 0.32112 0.32760 0.34309 Eigenvalues --- 0.34453 0.34524 0.34572 0.34780 0.35204 Eigenvalues --- 0.35307 0.35369 0.35470 0.35482 0.35542 Eigenvalues --- 0.35610 0.35678 0.35758 0.35860 0.36005 Eigenvalues --- 0.36126 0.38083 0.39831 0.41865 0.42457 Eigenvalues --- 0.42793 0.43121 0.44770 0.45618 0.46044 Eigenvalues --- 0.46716 0.46895 0.47345 0.47380 0.47687 Eigenvalues --- 0.47757 0.48198 0.48504 0.49800 0.52029 Eigenvalues --- 0.52706 0.53205 0.55260 0.56351 0.60022 Eigenvalues --- 0.61283 0.65236 1.29326 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 3 2 1 RFO step: Lambda=-1.66471850D-04. DidBck=T Rises=F RFO-DIIS coefs: 0.57594 0.34616 0.07791 Iteration 1 RMS(Cart)= 0.02001682 RMS(Int)= 0.00014175 Iteration 2 RMS(Cart)= 0.00029304 RMS(Int)= 0.00000131 Iteration 3 RMS(Cart)= 0.00000004 RMS(Int)= 0.00000131 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29862 -0.00017 0.00100 -0.00151 -0.00052 3.29810 R2 3.24160 0.00006 0.00089 -0.00106 -0.00017 3.24143 R3 2.55437 0.00021 0.00083 -0.00094 -0.00011 2.55426 R4 2.53249 -0.00017 -0.00122 0.00146 0.00024 2.53274 R5 2.65950 -0.00081 -0.00095 0.00039 -0.00057 2.65894 R6 1.83930 0.00002 -0.00001 0.00004 0.00002 1.83932 R7 2.55018 -0.00093 -0.00013 -0.00063 -0.00077 2.54941 R8 2.74098 0.00021 -0.00064 0.00106 0.00041 2.74140 R9 2.53503 0.00053 0.00081 -0.00058 0.00023 2.53526 R10 2.44935 -0.00036 -0.00103 0.00109 0.00006 2.44941 R11 2.61026 -0.00074 -0.00047 -0.00009 -0.00057 2.60970 R12 2.49774 0.00042 0.00015 0.00015 0.00030 2.49803 R13 2.50011 -0.00102 -0.00122 0.00075 -0.00046 2.49964 R14 2.56247 -0.00063 -0.00049 0.00005 -0.00044 2.56203 R15 2.18853 -0.00042 -0.00024 0.00017 -0.00007 2.18846 R16 2.94209 -0.00097 0.00031 -0.00203 -0.00172 2.94037 R17 2.92454 0.00043 0.00047 -0.00041 0.00006 2.92460 R18 2.89527 0.00031 -0.00016 0.00061 0.00045 2.89571 R19 2.89353 -0.00037 -0.00016 -0.00028 -0.00044 2.89309 R20 2.84905 -0.00028 -0.00022 -0.00020 -0.00041 2.84864 R21 2.06836 0.00057 0.00065 -0.00030 0.00035 2.06871 R22 2.06501 0.00002 0.00011 -0.00011 0.00001 2.06502 R23 2.05976 -0.00047 -0.00009 -0.00024 -0.00033 2.05943 R24 2.63305 0.00068 -0.00029 0.00095 0.00066 2.63371 R25 2.63823 -0.00057 -0.00026 -0.00016 -0.00041 2.63782 R26 2.06068 0.00002 -0.00015 0.00027 0.00013 2.06081 R27 2.06404 0.00009 0.00014 -0.00011 0.00003 2.06407 R28 2.06348 0.00007 0.00005 0.00003 0.00007 2.06355 R29 2.61499 0.00013 -0.00015 0.00034 0.00018 2.61518 R30 2.63026 0.00005 -0.00021 0.00031 0.00010 2.63036 R31 2.04756 0.00017 0.00014 -0.00004 0.00010 2.04766 R32 2.58536 0.00020 -0.00011 0.00033 0.00022 2.58558 R33 2.78789 -0.00025 -0.00008 -0.00024 -0.00031 2.78757 R34 2.62084 -0.00032 0.00012 -0.00046 -0.00034 2.62050 R35 2.04617 -0.00010 -0.00008 -0.00002 -0.00010 2.04607 R36 2.61869 -0.00040 0.00004 -0.00043 -0.00039 2.61831 R37 2.04723 -0.00012 -0.00003 -0.00011 -0.00014 2.04709 R38 2.04324 -0.00008 0.00004 -0.00016 -0.00012 2.04312 R39 2.04105 -0.00016 -0.00013 -0.00003 -0.00016 2.04089 R40 2.64854 -0.00033 -0.00055 0.00039 -0.00016 2.64838 R41 2.64860 -0.00091 -0.00036 -0.00044 -0.00080 2.64780 R42 2.04201 -0.00016 -0.00007 -0.00013 -0.00021 2.04181 R43 2.61853 0.00020 -0.00007 0.00029 0.00022 2.61875 R44 2.04930 0.00007 0.00026 -0.00026 0.00000 2.04930 R45 2.62001 0.00039 0.00002 0.00034 0.00036 2.62037 R46 2.04720 0.00022 0.00019 0.00003 0.00023 2.04743 R47 2.64678 -0.00059 -0.00033 -0.00014 -0.00047 2.64631 R48 2.04873 -0.00004 0.00007 -0.00013 -0.00007 2.04866 R49 2.64454 -0.00029 -0.00026 0.00006 -0.00020 2.64434 R50 2.04901 -0.00009 0.00007 -0.00021 -0.00014 2.04888 R51 2.71677 0.00037 0.00032 0.00000 0.00032 2.71710 A1 1.56136 -0.00035 -0.00059 0.00025 -0.00034 1.56102 A2 1.87848 -0.00043 0.00024 -0.00152 -0.00128 1.87720 A3 2.09740 0.00019 -0.00027 0.00055 0.00028 2.09768 A4 1.91336 -0.00012 -0.00048 0.00043 -0.00005 1.91331 A5 2.26414 -0.00008 0.00079 -0.00120 -0.00041 2.26373 A6 1.95077 -0.00007 0.00065 -0.00116 -0.00051 1.95026 A7 1.79495 -0.00086 -0.00013 -0.00154 -0.00167 1.79328 A8 1.79460 -0.00111 0.00002 -0.00259 -0.00257 1.79203 A9 1.87330 0.00029 0.00061 -0.00290 -0.00228 1.87102 A10 1.90411 -0.00062 -0.00039 -0.00160 -0.00199 1.90212 A11 1.93016 -0.00040 -0.00098 0.00015 -0.00083 1.92933 A12 1.91980 -0.00011 0.00031 0.00034 0.00064 1.92044 A13 1.91151 -0.00062 -0.00192 0.00271 0.00079 1.91229 A14 1.92432 0.00142 0.00232 0.00118 0.00350 1.92782 A15 1.94155 -0.00007 -0.00092 0.00067 -0.00025 1.94130 A16 1.94917 -0.00000 -0.00001 -0.00079 -0.00080 1.94837 A17 1.85748 -0.00005 -0.00044 0.00083 0.00039 1.85788 A18 1.92136 -0.00005 -0.00032 -0.00014 -0.00046 1.92090 A19 1.91089 0.00010 0.00107 -0.00038 0.00069 1.91158 A20 1.88108 0.00008 0.00071 -0.00020 0.00052 1.88160 A21 1.92722 0.00044 0.00089 -0.00060 0.00030 1.92752 A22 1.89893 -0.00001 0.00004 0.00014 0.00018 1.89911 A23 1.87808 -0.00029 0.00048 -0.00098 -0.00050 1.87758 A24 1.89558 -0.00037 -0.00169 0.00112 -0.00057 1.89501 A25 1.95195 0.00020 0.00035 0.00034 0.00068 1.95263 A26 1.91146 0.00003 -0.00005 -0.00005 -0.00010 1.91136 A27 2.13110 0.00218 0.00146 0.00096 0.00243 2.13353 A28 2.11678 -0.00186 -0.00136 -0.00066 -0.00202 2.11476 A29 2.03529 -0.00032 -0.00011 -0.00030 -0.00040 2.03489 A30 1.91815 -0.00020 -0.00181 0.00179 -0.00002 1.91813 A31 1.92943 -0.00008 -0.00002 -0.00009 -0.00011 1.92931 A32 1.91833 0.00007 0.00041 -0.00029 0.00012 1.91845 A33 1.90294 0.00012 0.00066 -0.00068 -0.00003 1.90291 A34 1.89922 0.00005 0.00033 -0.00043 -0.00009 1.89913 A35 1.89530 0.00005 0.00047 -0.00034 0.00013 1.89543 A36 1.98791 0.00037 0.00001 0.00062 0.00063 1.98854 A37 2.11365 -0.00005 0.00068 -0.00102 -0.00034 2.11331 A38 2.18161 -0.00032 -0.00068 0.00040 -0.00028 2.18133 A39 2.07395 0.00096 0.00025 0.00102 0.00128 2.07523 A40 2.04871 -0.00079 -0.00021 -0.00087 -0.00108 2.04763 A41 2.16045 -0.00016 -0.00002 -0.00014 -0.00016 2.16029 A42 2.12717 0.00032 0.00004 0.00041 0.00044 2.12761 A43 2.06327 -0.00038 -0.00161 0.00148 -0.00012 2.06315 A44 2.09271 0.00006 0.00158 -0.00189 -0.00031 2.09239 A45 2.00330 0.00003 -0.00028 0.00042 0.00015 2.00345 A46 2.07732 -0.00046 -0.00085 0.00024 -0.00061 2.07671 A47 2.20255 0.00043 0.00113 -0.00067 0.00045 2.20300 A48 2.04191 0.00020 0.00044 -0.00022 0.00022 2.04213 A49 2.11480 -0.00005 0.00018 -0.00028 -0.00010 2.11469 A50 2.12647 -0.00015 -0.00062 0.00050 -0.00011 2.12636 A51 2.06705 0.00007 0.00043 -0.00050 -0.00007 2.06698 A52 2.12484 -0.00000 0.00047 -0.00053 -0.00007 2.12477 A53 2.09129 -0.00007 -0.00089 0.00103 0.00014 2.09144 A54 1.92344 0.00083 0.00036 0.00124 0.00160 1.92504 A55 2.13940 -0.00025 -0.00018 -0.00011 -0.00029 2.13911 A56 2.22030 -0.00058 -0.00017 -0.00115 -0.00132 2.21899 A57 1.92141 0.00002 0.00021 -0.00014 0.00007 1.92148 A58 2.11025 -0.00004 0.00057 -0.00093 -0.00035 2.10989 A59 2.25149 0.00002 -0.00079 0.00108 0.00028 2.25178 A60 2.06691 -0.00000 0.00030 -0.00036 -0.00006 2.06685 A61 2.08178 0.00011 0.00048 -0.00040 0.00008 2.08186 A62 2.13449 -0.00011 -0.00078 0.00076 -0.00002 2.13447 A63 2.11652 0.00052 0.00080 -0.00006 0.00075 2.11727 A64 2.08613 -0.00040 -0.00085 0.00036 -0.00049 2.08564 A65 2.08053 -0.00012 0.00005 -0.00031 -0.00026 2.08028 A66 1.99824 0.00126 0.00024 0.00241 0.00265 2.00089 A67 2.12590 -0.00055 0.00002 -0.00116 -0.00113 2.12477 A68 2.15903 -0.00071 -0.00027 -0.00125 -0.00152 2.15752 A69 2.10584 0.00012 0.00005 0.00014 0.00019 2.10603 A70 2.10006 -0.00011 -0.00050 0.00042 -0.00008 2.09998 A71 2.07722 -0.00002 0.00044 -0.00056 -0.00012 2.07710 A72 2.10559 -0.00005 -0.00052 0.00057 0.00005 2.10563 A73 2.07741 -0.00018 -0.00110 0.00091 -0.00019 2.07722 A74 2.10018 0.00023 0.00163 -0.00148 0.00015 2.10033 A75 2.08632 0.00016 0.00047 -0.00031 0.00017 2.08648 A76 2.10232 0.00011 0.00067 -0.00050 0.00016 2.10248 A77 2.09453 -0.00027 -0.00114 0.00081 -0.00033 2.09420 A78 2.08640 0.00031 0.00095 -0.00062 0.00033 2.08673 A79 2.10332 -0.00004 0.00021 -0.00027 -0.00006 2.10326 A80 2.09347 -0.00027 -0.00116 0.00089 -0.00027 2.09320 A81 2.10168 -0.00044 -0.00100 0.00052 -0.00048 2.10120 A82 2.09029 0.00013 0.00022 -0.00003 0.00019 2.09048 A83 2.09121 0.00031 0.00078 -0.00049 0.00029 2.09150 A84 3.13927 0.00019 0.00123 0.00213 0.00336 3.14263 A85 3.14095 0.00003 0.00041 -0.00002 0.00040 3.14135 D1 0.00657 -0.00001 -0.00074 0.00120 0.00047 0.00704 D2 -3.14034 0.00005 0.00167 -0.00019 0.00148 -3.13886 D3 -0.00620 -0.00001 0.00088 -0.00200 -0.00113 -0.00733 D4 3.12723 -0.00003 0.00012 -0.00116 -0.00104 3.12619 D5 -2.88826 -0.00018 0.00276 -0.00275 0.00001 -2.88824 D6 -0.80864 -0.00049 0.00326 -0.00488 -0.00161 -0.81025 D7 1.31069 0.00062 0.00527 -0.00436 0.00091 1.31160 D8 3.03020 -0.00002 -0.00031 0.00051 0.00020 3.03039 D9 0.01359 0.00002 -0.00067 0.00224 0.00157 0.01516 D10 -1.02966 0.00025 -0.00010 0.00412 0.00402 -1.02564 D11 1.04915 0.00006 -0.00161 0.00523 0.00362 1.05277 D12 3.11870 -0.00007 -0.00138 0.00470 0.00332 3.12202 D13 1.95867 0.00021 0.00021 0.00218 0.00239 1.96105 D14 -2.24571 0.00001 -0.00130 0.00328 0.00199 -2.24372 D15 -0.17616 -0.00012 -0.00107 0.00276 0.00169 -0.17447 D16 -0.01942 -0.00005 0.00081 -0.00269 -0.00189 -0.02130 D17 3.13085 -0.00008 -0.00118 0.00000 -0.00118 3.12967 D18 -3.02042 -0.00003 0.00052 -0.00093 -0.00042 -3.02084 D19 0.12985 -0.00006 -0.00147 0.00176 0.00029 0.13014 D20 -0.00492 0.00002 0.00037 -0.00003 0.00034 -0.00458 D21 -3.14096 -0.00004 -0.00214 0.00143 -0.00072 3.14151 D22 -0.00006 -0.00003 0.00034 -0.00160 -0.00127 -0.00133 D23 -3.13492 0.00000 0.00013 0.00010 0.00022 -3.13470 D24 -0.00371 -0.00002 0.00032 -0.00115 -0.00083 -0.00453 D25 3.13280 -0.00002 -0.00011 -0.00049 -0.00060 3.13221 D26 0.01585 0.00003 -0.00056 0.00181 0.00125 0.01710 D27 -3.13493 0.00006 0.00154 -0.00103 0.00051 -3.13442 D28 -0.00746 -0.00001 0.00014 -0.00038 -0.00024 -0.00769 D29 3.13933 0.00000 0.00057 -0.00104 -0.00047 3.13885 D30 -0.92705 0.00008 -0.00212 0.01085 0.00873 -0.91832 D31 1.22735 -0.00003 -0.00322 0.01059 0.00737 1.23472 D32 -3.00732 0.00003 -0.00263 0.01043 0.00779 -2.99953 D33 -2.99655 0.00072 -0.00218 0.01427 0.01209 -2.98446 D34 -0.84215 0.00060 -0.00328 0.01401 0.01073 -0.83142 D35 1.20636 0.00066 -0.00269 0.01385 0.01116 1.21752 D36 1.16910 -0.00058 -0.00402 0.01085 0.00683 1.17594 D37 -2.95968 -0.00069 -0.00512 0.01059 0.00547 -2.95421 D38 -0.91117 -0.00063 -0.00453 0.01043 0.00590 -0.90528 D39 1.28055 0.00016 0.00010 0.02342 0.02352 1.30407 D40 -0.80029 0.00014 0.00056 0.02290 0.02346 -0.77683 D41 -2.91179 0.00023 0.00154 0.02199 0.02353 -2.88826 D42 -2.95217 0.00009 0.00079 0.01916 0.01995 -2.93222 D43 1.25017 0.00007 0.00125 0.01865 0.01989 1.27006 D44 -0.86133 0.00015 0.00222 0.01774 0.01997 -0.84136 D45 -0.84232 0.00016 0.00010 0.02352 0.02362 -0.81870 D46 -2.92317 0.00014 0.00056 0.02300 0.02356 -2.89961 D47 1.24852 0.00022 0.00154 0.02209 0.02363 1.27215 D48 -3.01617 -0.00062 -0.02199 -0.00656 -0.02855 -3.04472 D49 0.11980 -0.00035 -0.01742 -0.00701 -0.02443 0.09537 D50 1.20598 -0.00036 -0.02098 -0.00476 -0.02574 1.18024 D51 -1.94125 -0.00008 -0.01641 -0.00521 -0.02161 -1.96286 D52 -0.90883 -0.00073 -0.02160 -0.00769 -0.02929 -0.93812 D53 2.22714 -0.00046 -0.01702 -0.00814 -0.02516 2.20197 D54 1.11169 -0.00003 0.00238 -0.00638 -0.00400 1.10770 D55 -0.98970 0.00000 0.00275 -0.00663 -0.00388 -0.99358 D56 -3.08171 -0.00005 0.00192 -0.00596 -0.00405 -3.08576 D57 -1.05851 0.00005 0.00328 -0.00574 -0.00246 -1.06097 D58 3.12329 0.00009 0.00365 -0.00599 -0.00234 3.12095 D59 1.03127 0.00003 0.00282 -0.00533 -0.00251 1.02876 D60 -3.12341 -0.00007 0.00195 -0.00518 -0.00323 -3.12664 D61 1.05839 -0.00004 0.00232 -0.00543 -0.00311 1.05527 D62 -1.03363 -0.00009 0.00149 -0.00477 -0.00328 -1.03691 D63 1.86650 0.00000 -0.00016 -0.00080 -0.00096 1.86554 D64 -1.28103 0.00007 0.00252 -0.00235 0.00017 -1.28085 D65 -2.25089 -0.00012 -0.00159 -0.00060 -0.00219 -2.25308 D66 0.88477 -0.00006 0.00109 -0.00215 -0.00106 0.88371 D67 -0.16773 0.00001 -0.00005 -0.00125 -0.00130 -0.16904 D68 2.96793 0.00008 0.00263 -0.00280 -0.00017 2.96776 D69 0.00939 -0.00031 -0.00116 -0.00121 -0.00237 0.00702 D70 3.13783 0.00007 0.00215 -0.00078 0.00137 3.13920 D71 -3.12682 -0.00057 -0.00553 -0.00078 -0.00632 -3.13314 D72 0.00162 -0.00018 -0.00222 -0.00035 -0.00257 -0.00096 D73 -3.14063 -0.00005 -0.00206 0.00128 -0.00078 -3.14141 D74 0.01058 -0.00016 -0.00335 0.00179 -0.00156 0.00903 D75 -0.00437 0.00022 0.00227 0.00087 0.00314 -0.00123 D76 -3.13634 0.00011 0.00098 0.00138 0.00236 -3.13398 D77 3.13062 0.00042 0.00397 0.00015 0.00412 3.13474 D78 -0.00796 0.00033 0.00323 -0.00008 0.00314 -0.00481 D79 0.00201 0.00003 0.00070 -0.00029 0.00041 0.00242 D80 -3.13657 -0.00006 -0.00004 -0.00052 -0.00056 -3.13714 D81 0.00339 -0.00011 -0.00085 -0.00073 -0.00158 0.00181 D82 -3.13816 -0.00009 -0.00118 0.00018 -0.00100 -3.13916 D83 3.13520 0.00001 0.00045 -0.00123 -0.00078 3.13442 D84 -0.00634 0.00002 0.00011 -0.00032 -0.00021 -0.00655 D85 0.00497 0.00002 -0.00088 0.00247 0.00159 0.00656 D86 -3.12761 0.00005 -0.00005 0.00155 0.00150 -3.12611 D87 3.13926 -0.00002 -0.00066 0.00063 -0.00003 3.13923 D88 0.00668 0.00001 0.00017 -0.00029 -0.00012 0.00656 D89 -2.95092 -0.00002 0.00034 -0.00129 -0.00095 -2.95187 D90 0.19125 -0.00003 0.00052 -0.00199 -0.00146 0.18979 D91 0.19825 0.00002 0.00011 0.00062 0.00073 0.19898 D92 -2.94277 0.00000 0.00029 -0.00008 0.00022 -2.94255 D93 3.14158 -0.00004 -0.00024 -0.00038 -0.00063 3.14095 D94 -0.00311 0.00010 0.00087 0.00045 0.00132 -0.00179 D95 -0.00304 0.00005 0.00051 -0.00015 0.00036 -0.00269 D96 3.13545 0.00019 0.00162 0.00068 0.00231 3.13776 D97 3.13899 0.00008 0.00033 0.00088 0.00121 3.14020 D98 0.00052 -0.00006 -0.00080 0.00004 -0.00076 -0.00023 D99 -0.00265 0.00006 0.00065 -0.00001 0.00064 -0.00200 D100 -3.14111 -0.00007 -0.00047 -0.00085 -0.00133 3.14075 D101 -3.13304 -0.00001 0.00044 -0.00076 -0.00032 -3.13336 D102 0.02144 0.00001 0.00093 -0.00101 -0.00008 0.02136 D103 0.00798 0.00001 0.00026 -0.00007 0.00019 0.00817 D104 -3.12073 0.00003 0.00075 -0.00032 0.00043 -3.12030 D105 3.13491 0.00000 -0.00051 0.00076 0.00025 3.13516 D106 -0.00358 -0.00001 -0.00076 0.00088 0.00012 -0.00346 D107 -0.00612 -0.00002 -0.00033 0.00008 -0.00025 -0.00637 D108 3.13858 -0.00003 -0.00058 0.00020 -0.00038 3.13819 D109 -0.00452 -0.00000 0.00003 -0.00008 -0.00006 -0.00457 D110 -3.13956 0.00001 0.00011 0.00002 0.00012 -3.13944 D111 3.12436 -0.00002 -0.00047 0.00017 -0.00029 3.12407 D112 -0.01069 -0.00001 -0.00039 0.00027 -0.00011 -0.01080 D113 0.00084 0.00001 0.00011 0.00006 0.00017 0.00101 D114 -3.13867 -0.00000 0.00002 -0.00012 -0.00010 -3.13877 D115 3.13929 0.00002 0.00037 -0.00006 0.00031 3.13960 D116 -0.00022 0.00001 0.00027 -0.00024 0.00003 -0.00019 D117 -0.00087 -0.00000 -0.00024 0.00022 -0.00003 -0.00090 D118 -3.13957 0.00001 -0.00020 0.00045 0.00025 -3.13933 D119 3.13420 -0.00001 -0.00032 0.00011 -0.00020 3.13400 D120 -0.00450 -0.00000 -0.00028 0.00034 0.00007 -0.00443 D121 0.00270 0.00000 0.00017 -0.00021 -0.00003 0.00267 D122 3.14140 -0.00001 0.00013 -0.00044 -0.00031 3.14110 D123 -3.14096 0.00001 0.00027 -0.00003 0.00024 -3.14072 D124 -0.00226 0.00000 0.00023 -0.00026 -0.00003 -0.00229 Item Value Threshold Converged? Maximum Force 0.002181 0.000002 NO RMS Force 0.000377 0.000001 NO Maximum Displacement 0.127162 0.000006 NO RMS Displacement 0.019999 0.000004 NO Predicted change in Energy=-8.395083D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.754496 -1.553657 2.607988 2 9 0 -3.546751 -0.913715 1.744548 3 9 0 -6.949853 -0.969636 -1.465627 4 8 0 -0.786777 0.293687 -1.242128 5 7 0 -2.201422 2.000906 0.772476 6 7 0 1.570431 -1.037407 0.235367 7 7 0 -2.009390 2.738888 -0.340428 8 7 0 -3.836781 3.452228 0.769466 9 7 0 8.702873 0.785064 -1.713220 10 6 0 -1.504286 -0.182708 -0.129468 11 6 0 -0.866211 -1.540735 0.282452 12 6 0 -1.374175 0.836831 1.027587 13 6 0 -2.977800 -0.396842 -0.491390 14 6 0 -0.779216 -2.496738 -0.910158 15 6 0 0.498671 -1.350837 0.893513 16 6 0 -3.932122 -0.756274 0.458594 17 6 0 -3.430306 -0.237152 -1.802191 18 6 0 2.668769 -0.933423 1.066017 19 6 0 -5.270430 -0.954963 0.167714 20 6 0 -4.765097 -0.427532 -2.147947 21 6 0 -3.300618 2.427982 1.412218 22 6 0 2.412911 -1.174702 2.388280 23 6 0 -5.660146 -0.783564 -1.152021 24 6 0 3.974922 -0.573806 0.482392 25 6 0 -3.012957 3.598205 -0.297359 26 6 0 5.157659 -0.672561 1.227700 27 6 0 4.038005 -0.124110 -0.843139 28 6 0 6.376444 -0.321914 0.669123 29 6 0 5.252177 0.227495 -1.413166 30 6 0 6.424530 0.130173 -0.655389 31 6 0 7.686785 0.492636 -1.240775 32 1 0 -1.519312 -1.970291 1.048833 33 1 0 -0.330782 1.154235 1.096201 34 1 0 -1.688825 0.411924 1.980541 35 1 0 -0.117692 -2.081545 -1.671250 36 1 0 -1.767821 -2.656412 -1.346267 37 1 0 -0.381695 -3.460749 -0.585985 38 1 0 -1.018316 1.231551 -1.361151 39 1 0 -2.708916 0.035128 -2.563503 40 1 0 -5.976987 -1.229905 0.940690 41 1 0 -5.113000 -0.305056 -3.166496 42 1 0 -3.654923 1.973630 2.327074 43 1 0 3.090675 -1.144079 3.228566 44 1 0 -3.147672 4.353400 -1.058258 45 1 0 5.132527 -1.037140 2.248711 46 1 0 3.122308 -0.051886 -1.417731 47 1 0 7.289586 -0.401488 1.248020 48 1 0 5.298108 0.577680 -2.438248 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.433484 0.000000 3 F 8.734552 4.678616 0.000000 4 O 4.540000 4.242112 6.295192 0.000000 5 N 4.974080 3.354079 6.031651 2.995739 0.000000 6 N 2.561561 5.336523 8.688683 3.084029 4.873059 7 N 5.895605 4.477958 6.279124 2.878690 1.349092 8 N 7.036964 4.482896 5.851473 4.829640 2.186491 9 N 9.344472 12.841156 15.752717 9.514033 11.249916 10 C 3.804637 2.866700 5.662047 1.407048 2.463264 11 C 2.834603 3.117078 6.355520 2.386579 3.816561 12 C 3.569782 2.880717 6.369271 2.406585 1.450685 13 C 4.987424 2.364378 4.129702 2.416820 2.819452 14 C 3.952091 4.148816 6.381015 2.810113 5.008266 15 C 1.745281 4.157015 7.822491 2.986269 4.305733 16 C 5.217289 1.351657 3.585366 3.726670 3.270456 17 C 6.220566 3.612569 3.610681 2.753853 3.626013 18 C 2.535114 6.252478 9.946276 4.332913 5.693436 19 C 6.527871 2.336488 2.342750 4.863119 4.303685 20 C 7.372448 4.107586 2.352147 4.143392 4.582424 21 C 5.807518 3.367189 5.756971 4.233222 1.341602 22 C 1.715290 6.000007 10.126994 5.057078 5.829869 23 C 7.475182 3.587965 1.340267 4.991825 4.839394 24 C 3.981132 7.634404 11.104150 5.138121 6.697799 25 C 7.012590 4.981139 6.142408 4.094913 2.086744 26 C 4.697805 8.723075 12.407018 6.509225 7.842878 27 C 4.973461 8.052833 11.037908 4.859245 6.786483 28 C 6.073112 9.998828 13.511731 7.439326 8.887404 29 C 6.290574 9.417784 12.260726 6.041738 7.967318 30 C 6.755309 10.309018 13.443965 7.236985 8.941225 31 C 8.188829 11.708215 14.711219 8.475897 10.203171 32 H 2.788324 2.389745 6.067503 3.303136 4.038818 33 H 3.285728 3.878045 7.408502 2.533034 2.078688 34 H 3.197970 2.294537 6.439193 3.348622 2.060835 35 H 4.399006 4.978950 6.925103 2.504704 5.194240 36 H 4.818120 3.969222 5.450956 3.110687 5.134948 37 H 3.889652 4.683625 7.079556 3.832806 5.914938 38 H 5.162781 4.543183 6.327659 0.973328 2.558126 39 H 6.423689 4.490164 4.494488 2.346807 3.905200 40 H 6.942446 2.579188 2.608557 5.833036 4.972054 41 H 8.326534 5.190564 2.590107 4.772618 5.413894 42 H 5.653639 2.947507 5.822711 4.877261 2.128422 43 H 2.451654 6.805204 11.085038 6.090067 6.627941 44 H 7.972552 5.979756 6.554177 4.699884 3.127492 45 H 4.423011 8.694785 12.640600 6.999659 8.074392 46 H 4.905942 7.430956 10.114000 3.928257 6.111716 47 H 6.773803 10.859794 14.506836 8.480079 9.801881 48 H 7.116987 9.897049 12.383567 6.207832 8.281140 6 7 8 9 10 6 N 0.000000 7 N 5.235176 0.000000 8 N 7.048406 2.253903 0.000000 9 N 7.615124 10.975179 13.058347 0.000000 10 C 3.212087 2.972432 4.411504 10.374533 0.000000 11 C 2.488529 4.473255 5.830193 10.047856 1.555975 12 C 3.579258 2.427505 3.601576 10.443256 1.547632 13 C 4.650258 3.285332 4.140404 11.803723 1.532345 14 C 2.993779 5.408299 6.896379 10.066039 2.547536 15 C 1.296173 4.953668 6.471550 8.869389 2.534335 16 C 5.514250 4.068352 4.221044 12.912614 2.563042 17 C 5.458885 3.607294 4.515547 12.176488 2.551572 18 C 1.380992 6.111393 7.851373 6.862053 4.405354 19 C 6.841692 4.953497 4.673413 14.206294 3.855974 20 C 6.796400 4.570258 4.942227 13.529434 3.842796 21 C 6.092702 2.199023 1.322754 12.512048 3.524104 22 C 2.315957 6.505289 7.942776 7.760580 4.761044 23 C 7.366853 5.137545 4.995868 14.459317 4.321784 24 C 2.461204 6.889336 8.792841 5.387092 5.527119 25 C 6.540653 1.321903 1.355770 12.131739 4.074258 26 C 3.739792 8.090958 9.905747 4.831378 6.816405 27 C 2.843626 6.709729 8.797894 4.831628 5.588358 28 C 4.878302 8.983869 10.888718 3.509022 7.922312 29 C 4.227635 7.758106 9.887970 3.508307 6.889553 30 C 5.071387 8.833776 10.879374 2.595907 7.952397 31 C 6.475324 9.993602 12.066185 1.158081 9.282612 32 H 3.328440 4.934227 5.903594 10.941389 2.141045 33 H 3.026374 2.718962 4.204707 9.467631 2.160276 34 H 3.971012 3.302184 3.914571 11.034966 2.199950 35 H 2.752302 5.346604 7.100095 9.274781 2.811639 36 H 4.033196 5.493572 6.787666 11.027866 2.769344 37 H 3.218385 6.414451 7.846280 10.090934 3.494878 38 H 3.794556 2.072719 4.173090 9.737803 1.937353 39 H 5.224636 3.569554 4.904828 11.467969 2.724539 40 H 7.582747 5.756249 5.150938 15.053292 4.716663 41 H 7.535068 5.185041 5.589071 13.934802 4.718190 42 H 6.383251 3.226293 2.155334 13.055718 3.912752 43 H 3.358833 7.336608 8.669652 7.722668 5.771854 44 H 7.279750 2.101812 2.151176 12.393442 4.913210 45 H 4.091709 8.483455 10.138594 5.636018 7.101625 46 H 2.472308 5.939977 8.092686 5.650708 4.804385 47 H 5.842824 9.942640 11.784574 3.489159 8.903793 48 H 4.863363 7.903873 10.099439 3.487276 7.223657 11 12 13 14 15 11 C 0.000000 12 C 2.542848 0.000000 13 C 2.523119 2.529990 0.000000 14 C 1.530956 3.901476 3.068991 0.000000 15 C 1.507435 2.882954 3.861854 2.489842 0.000000 16 C 3.169577 3.066729 1.393698 3.852728 4.491613 17 C 3.552415 3.659065 1.395874 3.595794 4.893259 18 C 3.671360 4.413692 5.881936 4.270576 2.216600 19 C 4.444484 4.373867 2.449913 4.869280 5.828038 20 C 4.727301 4.814663 2.437120 4.658432 6.149002 21 C 4.790974 2.528020 3.421632 6.000314 5.383598 22 C 3.914222 4.498864 6.160952 4.776730 2.435091 23 C 5.060913 5.074043 2.789439 5.178508 6.514372 24 C 4.940799 5.558774 7.022813 5.314009 3.585682 25 C 5.599411 3.473654 3.999910 6.520234 6.184070 26 C 6.159077 6.706950 8.319674 6.568450 4.719948 27 C 5.227343 5.806438 7.029909 5.370239 4.128886 28 C 7.354664 7.844953 9.426254 7.643785 5.971369 29 C 6.590632 7.087814 8.304937 6.637180 5.514320 30 C 7.538328 8.009468 9.418516 7.671996 6.301452 31 C 8.922363 9.346921 10.727819 8.984366 7.721565 32 H 1.094714 2.810952 2.641064 2.159290 2.116626 33 H 2.865613 1.092760 3.454416 4.190009 2.646594 34 H 2.715341 1.089804 2.902758 4.200458 3.012324 35 H 2.160950 4.168859 3.522855 1.090532 2.737124 36 H 2.170337 4.241802 2.701948 1.092258 3.443563 37 H 2.162265 4.696576 4.016993 1.091983 2.723176 38 H 3.226475 2.447142 2.692159 3.763071 3.748798 39 H 3.738766 3.914101 2.133670 3.587150 4.915331 40 H 5.162356 5.046268 3.426364 5.661036 6.476959 41 H 5.608686 5.733502 3.423988 5.355018 7.004868 42 H 4.930330 2.860557 3.744512 6.223628 5.509947 43 H 4.949128 5.357537 7.157012 5.825356 3.494811 44 H 6.460913 4.456713 4.786960 7.249545 7.045817 45 H 6.332822 6.880414 8.584610 6.859853 4.838139 46 H 4.584275 5.194975 6.179678 4.632151 3.729959 47 H 8.291395 8.754587 10.413682 8.611235 6.866110 48 H 7.063195 7.523200 8.557488 6.980041 6.152594 16 17 18 19 20 16 C 0.000000 17 C 2.373280 0.000000 18 C 6.631146 6.775701 0.000000 19 C 1.383892 2.789595 7.989887 0.000000 20 C 2.756080 1.391926 8.114669 2.428134 0.000000 21 C 3.383442 4.177581 6.859481 4.107708 4.793061 22 C 6.645165 7.251361 1.368231 8.000808 8.524050 23 C 2.362391 2.386101 8.620498 1.386707 1.385548 24 C 7.909184 7.756936 1.475120 9.258554 9.128417 25 C 4.514179 4.141095 7.394353 5.103315 4.764581 26 C 9.122645 9.117180 2.507741 10.485627 10.484089 27 C 8.100436 7.530486 2.484889 9.399952 8.904448 28 C 10.319860 10.113699 3.778667 11.674837 11.492648 29 C 9.424576 8.703605 3.764051 10.706197 10.065522 30 C 10.454042 9.928136 4.266172 11.774002 11.302501 31 C 11.808752 11.155155 5.703983 13.113688 12.518747 32 H 2.764755 3.844998 4.314558 3.984739 4.809847 33 H 4.126286 4.465836 3.654659 5.450774 5.717485 34 H 2.951846 4.214632 4.651337 4.240592 5.216566 35 H 4.565354 3.793724 4.071262 5.585847 4.955943 36 H 3.398860 2.970614 5.335835 4.177959 3.820244 37 H 4.583761 4.600518 4.292064 5.544976 5.554669 38 H 3.969028 2.858199 4.916590 5.019835 4.172526 39 H 3.354940 1.083575 6.559802 3.873136 2.148166 40 H 2.153651 3.872278 8.651745 1.082731 3.413526 41 H 3.839186 2.167348 8.880593 3.400606 1.083272 42 H 3.319703 4.689226 7.073210 3.981125 5.198450 43 H 7.559287 8.285785 2.213368 8.905765 9.546386 44 H 5.387482 4.659022 8.142114 5.847036 5.163409 45 H 9.243985 9.506414 2.734891 10.609374 10.847359 46 H 7.333604 6.566497 2.674287 8.588786 7.930037 47 H 11.255034 11.146609 4.654894 12.618534 12.523923 48 H 9.765668 8.789410 4.634300 10.992454 10.117452 21 22 23 24 25 21 C 0.000000 22 C 6.824694 0.000000 23 C 4.738852 8.823887 0.000000 24 C 7.925199 2.536407 9.774960 0.000000 25 C 2.091608 7.709302 5.190179 8.175826 0.000000 26 C 9.010542 3.022041 11.077017 1.401465 9.344742 27 C 8.090439 3.766529 9.725452 1.401156 7.991844 28 C 10.087599 4.403673 12.182331 2.421905 10.220678 29 C 9.272284 4.947583 10.962173 2.422108 8.995507 30 C 10.204579 5.201895 12.129343 2.791185 10.060894 31 C 11.467649 6.615421 13.408100 4.229011 11.181192 32 H 4.759192 4.229594 4.837209 5.697160 5.920419 33 H 3.246880 3.823776 6.100139 4.679954 3.887038 34 H 2.642983 4.416771 5.197454 5.940887 4.134555 35 H 6.322549 4.868891 5.716044 4.864251 6.521479 36 H 5.984127 5.798347 4.323829 6.376546 6.463034 37 H 6.869504 4.677830 5.945567 5.334415 7.538944 38 H 3.785753 5.623309 5.064683 5.620532 3.272811 39 H 4.677843 7.226131 3.372284 7.370344 4.233600 40 H 4.556909 8.514044 2.163110 9.984036 5.799042 41 H 5.631949 9.394209 2.141600 9.796781 5.279922 42 H 1.081170 6.836252 4.871051 8.252684 3.152620 43 H 7.543698 1.079991 9.792670 2.940845 8.495630 44 H 3.135901 8.564964 5.719240 8.796721 1.080479 45 H 9.155585 2.726667 11.318616 2.162085 9.711735 46 H 7.443947 4.031089 8.816885 2.147048 7.226332 47 H 10.962905 5.067545 13.175802 3.406300 11.159217 48 H 9.601448 5.889870 11.117136 3.406887 9.098394 26 27 28 29 30 26 C 0.000000 27 C 2.417188 0.000000 28 C 1.385784 2.791838 0.000000 29 C 2.791632 1.386640 2.429353 0.000000 30 C 2.407357 2.407366 1.400367 1.399325 0.000000 31 C 3.721227 3.721839 2.455239 2.455063 1.437826 32 H 6.804267 6.154000 8.074917 7.532912 8.391719 33 H 5.785971 4.947879 6.881009 6.190735 7.053440 34 H 6.972605 6.407580 8.204077 7.728439 8.535458 35 H 6.182109 4.667669 7.123723 5.850962 6.980282 36 H 7.650048 6.353999 8.708658 7.589582 8.680840 37 H 6.461261 5.543738 7.556455 6.784385 7.695728 38 H 6.962073 5.260469 7.824176 6.350584 7.556923 39 H 8.761110 6.964622 9.649928 8.046073 9.331119 40 H 11.152280 10.232540 12.389731 11.565413 12.577555 41 H 11.177229 9.443072 12.112785 10.525904 11.815654 42 H 9.266744 8.580903 10.423369 9.817067 10.671869 43 H 2.915170 4.303086 4.245347 5.300847 5.274790 44 H 9.973184 8.469258 10.749474 9.365175 10.470196 45 H 1.084442 3.404576 2.134005 3.875947 3.386103 46 H 3.395025 1.083454 3.875212 2.148119 3.393962 47 H 2.149187 3.875908 1.084105 3.410069 2.157302 48 H 3.875822 2.150521 3.409960 1.084219 2.155846 31 32 33 34 35 31 C 0.000000 32 H 9.801048 0.000000 33 H 8.377383 3.343279 0.000000 34 H 9.913902 2.563545 1.782516 0.000000 35 H 8.229312 3.061987 4.263151 4.692699 0.000000 36 H 9.965801 2.503802 4.748870 4.526431 1.777361 37 H 9.008794 2.487622 4.912272 4.826307 1.774740 38 H 8.737234 4.038665 2.552892 3.505464 3.447302 39 H 10.489496 4.299516 4.505703 4.672355 3.462783 40 H 13.943622 4.520036 6.130900 4.707996 6.471387 41 H 12.968392 5.784168 6.570367 6.223426 5.508609 42 H 11.981536 4.663609 3.638182 2.534670 6.703957 43 H 6.616500 5.165834 4.640646 5.179028 5.931328 44 H 11.503229 6.861520 4.776109 5.186306 7.138981 45 H 4.587043 6.823301 5.998179 6.978720 6.634883 46 H 4.600246 5.595432 4.438289 5.908500 3.831630 47 H 2.674197 8.949721 7.779031 9.044893 8.137106 48 H 2.673377 8.070261 6.671518 8.268640 6.081994 36 37 38 39 40 36 H 0.000000 37 H 1.773790 0.000000 38 H 3.959576 4.798317 0.000000 39 H 3.100276 4.641949 2.394830 0.000000 40 H 4.998217 6.214072 5.995469 4.955801 0.000000 41 H 4.475749 6.245212 4.731476 2.501788 4.297766 42 H 6.204182 6.980860 4.594059 5.345134 4.192454 43 H 6.842604 5.654654 6.602494 8.280933 9.352231 44 H 7.150133 8.302686 3.791021 4.594098 6.570700 45 H 7.947371 6.657028 7.484045 9.262581 11.187912 46 H 5.540941 4.958849 4.335341 5.943362 9.473492 47 H 9.687705 8.459977 8.859787 10.709267 13.295965 48 H 7.847237 7.211099 6.440878 8.026363 11.908499 41 42 43 44 45 41 H 0.000000 42 H 6.123537 0.000000 43 H 10.435567 7.485712 0.000000 44 H 5.477992 4.169062 9.355004 0.000000 45 H 11.611685 9.289249 2.267313 10.419005 0.000000 46 H 8.422741 8.003570 4.773045 7.671272 4.295870 47 H 13.165158 11.251125 4.701580 11.698899 2.461370 48 H 10.473812 10.237858 6.320600 9.353697 4.960105 46 47 48 46 H 0.000000 47 H 4.959300 0.000000 48 H 2.484334 4.302711 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2908763 0.0617046 0.0597603 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3108.0423410022 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : TetraHydroFuran, Eps= 7.425700 Eps(inf)= 1.974025 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.75D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-44069.chk" B after Tr= -0.001844 -0.002410 0.000108 Rot= 1.000000 -0.000097 0.000117 -0.000005 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= 1009 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 1009 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= 41515200. Iteration 1 A*A^-1 deviation from unit magnitude is 4.22D-15 for 2221. Iteration 1 A*A^-1 deviation from orthogonality is 4.66D-15 for 3689 241. Iteration 1 A^-1*A deviation from unit magnitude is 4.22D-15 for 2221. Iteration 1 A^-1*A deviation from orthogonality is 2.17D-15 for 821 242. Error on total polarization charges = 0.00944 SCF Done: E(RM062X) = -1794.87999062 A.U. after 10 cycles NFock= 10 Conv=0.60D-08 -V/T= 2.0070 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000230680 0.000044348 -0.000028415 2 9 0.000359237 0.000102515 0.000114234 3 9 0.000224665 0.000017245 0.000083563 4 8 0.000010939 0.000440597 0.000044266 5 7 0.000228425 0.000233059 -0.000141131 6 7 0.000055596 -0.000012495 0.000304813 7 7 0.000449787 -0.000412198 -0.000001935 8 7 0.000027672 -0.000263086 0.000033968 9 7 -0.000280628 -0.000100745 0.000178457 10 6 0.000030210 -0.000209670 0.000002634 11 6 0.000053473 0.000168014 -0.000378563 12 6 -0.000430533 0.000229755 -0.000109207 13 6 -0.000001899 -0.000111968 -0.000235841 14 6 0.000042428 0.000083740 0.000010688 15 6 0.000361728 -0.000111045 -0.000058918 16 6 0.000028353 -0.000022086 -0.000169805 17 6 0.000138914 -0.000125739 0.000249066 18 6 -0.000193008 0.000155677 -0.000276218 19 6 0.000030728 0.000020116 -0.000142815 20 6 -0.000075803 -0.000070066 0.000124090 21 6 -0.000008799 0.000650361 -0.000195141 22 6 0.000105607 -0.000109058 0.000069738 23 6 -0.000279257 0.000008442 -0.000154257 24 6 0.000087905 0.000031434 -0.000132436 25 6 -0.000202664 -0.000263520 0.000410461 26 6 -0.000126493 0.000121380 -0.000325782 27 6 -0.000130446 -0.000126378 0.000335299 28 6 -0.000287146 0.000048498 -0.000254013 29 6 0.000178412 -0.000100802 0.000415002 30 6 0.000080583 -0.000023002 0.000070923 31 6 0.000480706 0.000181243 -0.000301234 32 1 -0.000178558 -0.000069230 0.000161723 33 1 0.000056659 -0.000181831 -0.000019712 34 1 -0.000124258 -0.000084792 0.000152309 35 1 -0.000009477 0.000064792 0.000125002 36 1 -0.000147912 0.000056979 -0.000014971 37 1 0.000022875 -0.000037829 0.000005630 38 1 -0.000203785 -0.000181207 0.000033162 39 1 0.000098802 -0.000006605 0.000035041 40 1 0.000024879 0.000020453 -0.000059787 41 1 -0.000013992 0.000005983 0.000077756 42 1 -0.000116802 0.000011514 -0.000043501 43 1 -0.000046279 0.000014494 -0.000085394 44 1 -0.000010348 0.000002208 0.000057581 45 1 -0.000045710 -0.000063838 0.000062560 46 1 -0.000181825 -0.000065027 0.000046299 47 1 0.000062364 0.000040775 -0.000109601 48 1 0.000085355 -0.000001403 0.000034413 ------------------------------------------------------------------- Cartesian Forces: Max 0.000650361 RMS 0.000177914 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000598292 RMS 0.000159056 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= -5.83D-05 DEPred=-8.40D-05 R= 6.95D-01 TightC=F SS= 1.41D+00 RLast= 9.82D-02 DXNew= 5.0454D-01 2.9448D-01 Trust test= 6.95D-01 RLast= 9.82D-02 DXMaxT set to 3.00D-01 ITU= 1 0 0 0 Eigenvalues --- 0.00240 0.00343 0.00505 0.00682 0.00870 Eigenvalues --- 0.01011 0.01099 0.01252 0.01428 0.01502 Eigenvalues --- 0.01576 0.01609 0.01702 0.01732 0.01787 Eigenvalues --- 0.01998 0.02093 0.02102 0.02149 0.02154 Eigenvalues --- 0.02172 0.02183 0.02185 0.02192 0.02204 Eigenvalues --- 0.02208 0.02215 0.02236 0.02240 0.02270 Eigenvalues --- 0.02274 0.02286 0.02327 0.02389 0.02494 Eigenvalues --- 0.02561 0.02566 0.02651 0.03941 0.04579 Eigenvalues --- 0.04816 0.05186 0.05444 0.05647 0.05712 Eigenvalues --- 0.05785 0.06480 0.07279 0.09162 0.12631 Eigenvalues --- 0.13727 0.15999 0.15999 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16003 0.16007 0.16168 0.16791 Eigenvalues --- 0.17121 0.18102 0.19562 0.21610 0.22042 Eigenvalues --- 0.22279 0.22499 0.23263 0.23633 0.23819 Eigenvalues --- 0.23990 0.24288 0.24650 0.24834 0.24919 Eigenvalues --- 0.25000 0.25000 0.25000 0.25000 0.25480 Eigenvalues --- 0.26139 0.27214 0.28172 0.29171 0.29561 Eigenvalues --- 0.29766 0.31756 0.32427 0.32943 0.34336 Eigenvalues --- 0.34453 0.34560 0.34582 0.34807 0.35194 Eigenvalues --- 0.35370 0.35456 0.35467 0.35482 0.35536 Eigenvalues --- 0.35622 0.35701 0.35755 0.35853 0.35997 Eigenvalues --- 0.36068 0.38320 0.39833 0.41893 0.42479 Eigenvalues --- 0.43000 0.43425 0.45004 0.45699 0.46157 Eigenvalues --- 0.46563 0.46737 0.47348 0.47517 0.47676 Eigenvalues --- 0.47872 0.48135 0.48218 0.49510 0.51904 Eigenvalues --- 0.52739 0.53475 0.54989 0.56777 0.59609 Eigenvalues --- 0.61504 0.65238 1.29536 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 4 3 2 1 RFO step: Lambda=-5.16306864D-05. DidBck=T Rises=F RFO-DIIS coefs: 0.32165 0.37821 0.24638 0.05376 Iteration 1 RMS(Cart)= 0.01982896 RMS(Int)= 0.00010267 Iteration 2 RMS(Cart)= 0.00022700 RMS(Int)= 0.00000079 Iteration 3 RMS(Cart)= 0.00000002 RMS(Int)= 0.00000079 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29810 -0.00009 0.00105 -0.00172 -0.00067 3.29743 R2 3.24143 0.00017 0.00074 -0.00082 -0.00008 3.24135 R3 2.55426 0.00020 0.00066 -0.00077 -0.00011 2.55415 R4 2.53274 -0.00024 -0.00102 0.00129 0.00027 2.53301 R5 2.65894 -0.00007 -0.00028 0.00016 -0.00012 2.65881 R6 1.83932 -0.00013 -0.00002 -0.00007 -0.00009 1.83923 R7 2.54941 -0.00040 0.00043 -0.00111 -0.00068 2.54874 R8 2.74140 -0.00025 -0.00073 0.00084 0.00010 2.74150 R9 2.53526 0.00016 0.00041 -0.00038 0.00003 2.53529 R10 2.44941 -0.00031 -0.00077 0.00086 0.00009 2.44950 R11 2.60970 -0.00043 0.00005 -0.00063 -0.00057 2.60912 R12 2.49803 0.00013 -0.00010 0.00032 0.00022 2.49825 R13 2.49964 -0.00050 -0.00054 0.00025 -0.00029 2.49935 R14 2.56203 -0.00021 -0.00005 -0.00024 -0.00029 2.56175 R15 2.18846 -0.00034 -0.00012 0.00003 -0.00009 2.18837 R16 2.94037 -0.00030 0.00139 -0.00288 -0.00149 2.93888 R17 2.92460 0.00003 0.00029 -0.00033 -0.00003 2.92457 R18 2.89571 -0.00047 -0.00041 -0.00001 -0.00042 2.89529 R19 2.89309 -0.00022 0.00019 -0.00070 -0.00052 2.89257 R20 2.84864 -0.00005 0.00013 -0.00036 -0.00023 2.84841 R21 2.06871 0.00025 0.00022 0.00012 0.00034 2.06905 R22 2.06502 0.00000 0.00008 -0.00010 -0.00003 2.06499 R23 2.05943 0.00020 0.00016 -0.00007 0.00009 2.05952 R24 2.63371 -0.00045 -0.00065 0.00065 -0.00000 2.63370 R25 2.63782 -0.00040 0.00010 -0.00065 -0.00054 2.63727 R26 2.06081 -0.00007 -0.00019 0.00021 0.00002 2.06082 R27 2.06407 0.00013 0.00008 0.00007 0.00015 2.06421 R28 2.06355 0.00005 -0.00002 0.00010 0.00009 2.06363 R29 2.61518 -0.00000 -0.00023 0.00036 0.00013 2.61531 R30 2.63036 0.00010 -0.00022 0.00042 0.00021 2.63056 R31 2.04766 0.00004 0.00003 0.00004 0.00007 2.04773 R32 2.58558 0.00007 -0.00023 0.00045 0.00022 2.58580 R33 2.78757 -0.00009 0.00016 -0.00042 -0.00026 2.78731 R34 2.62050 -0.00004 0.00032 -0.00056 -0.00025 2.62025 R35 2.04607 -0.00006 0.00001 -0.00012 -0.00011 2.04595 R36 2.61831 -0.00008 0.00029 -0.00057 -0.00028 2.61803 R37 2.04709 -0.00007 0.00007 -0.00022 -0.00015 2.04694 R38 2.04312 -0.00001 0.00011 -0.00020 -0.00009 2.04303 R39 2.04089 -0.00009 0.00002 -0.00019 -0.00017 2.04072 R40 2.64838 -0.00026 -0.00028 0.00009 -0.00019 2.64819 R41 2.64780 -0.00049 0.00029 -0.00110 -0.00080 2.64700 R42 2.04181 -0.00003 0.00009 -0.00022 -0.00013 2.04168 R43 2.61875 0.00007 -0.00020 0.00039 0.00020 2.61895 R44 2.04930 0.00008 0.00018 -0.00015 0.00003 2.04933 R45 2.62037 0.00020 -0.00023 0.00061 0.00038 2.62075 R46 2.04743 0.00012 -0.00002 0.00024 0.00022 2.04766 R47 2.64631 -0.00032 0.00009 -0.00056 -0.00047 2.64584 R48 2.04866 -0.00001 0.00009 -0.00016 -0.00006 2.04860 R49 2.64434 -0.00022 -0.00004 -0.00020 -0.00025 2.64409 R50 2.04888 -0.00003 0.00014 -0.00027 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Maximum Force 0.000598 0.000002 NO RMS Force 0.000159 0.000001 NO Maximum Displacement 0.155496 0.000006 NO RMS Displacement 0.019859 0.000004 NO Predicted change in Energy=-2.594007D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.752446 -1.565840 2.608754 2 9 0 -3.553410 -0.935232 1.746512 3 9 0 -6.950988 -0.983648 -1.469776 4 8 0 -0.791698 0.292806 -1.229710 5 7 0 -2.184219 2.004574 0.773534 6 7 0 1.564839 -1.039684 0.236975 7 7 0 -1.964129 2.736536 -0.337716 8 7 0 -3.795373 3.483296 0.746247 9 7 0 8.688574 0.806685 -1.718218 10 6 0 -1.510062 -0.189389 -0.120187 11 6 0 -0.870504 -1.547706 0.285459 12 6 0 -1.381218 0.826192 1.040462 13 6 0 -2.982351 -0.404534 -0.485530 14 6 0 -0.783175 -2.497683 -0.911582 15 6 0 0.494768 -1.358265 0.895489 16 6 0 -3.937270 -0.771537 0.460950 17 6 0 -3.432532 -0.240834 -1.796331 18 6 0 2.663584 -0.936202 1.066643 19 6 0 -5.274585 -0.972258 0.166584 20 6 0 -4.766343 -0.432728 -2.145451 21 6 0 -3.284715 2.451499 1.397321 22 6 0 2.409749 -1.182548 2.388480 23 6 0 -5.662265 -0.795309 -1.152882 24 6 0 3.967728 -0.571080 0.482295 25 6 0 -2.953928 3.612430 -0.308740 26 6 0 5.152305 -0.668539 1.224657 27 6 0 4.026995 -0.117699 -0.841706 28 6 0 6.369046 -0.312759 0.664613 29 6 0 5.239194 0.239128 -1.413170 30 6 0 6.413464 0.143218 -0.658427 31 6 0 7.673633 0.510846 -1.245549 32 1 0 -1.522561 -1.981681 1.050495 33 1 0 -0.333825 1.126224 1.124374 34 1 0 -1.716528 0.405758 1.988396 35 1 0 -0.124063 -2.077138 -1.671841 36 1 0 -1.772307 -2.657470 -1.346647 37 1 0 -0.382655 -3.462305 -0.592812 38 1 0 -1.028039 1.229766 -1.345989 39 1 0 -2.710359 0.035851 -2.555359 40 1 0 -5.981737 -1.253086 0.936813 41 1 0 -5.112454 -0.306663 -3.164088 42 1 0 -3.659942 2.004425 2.307355 43 1 0 3.087950 -1.152658 3.228325 44 1 0 -3.065387 4.368508 -1.072418 45 1 0 5.130407 -1.036362 2.244598 46 1 0 3.109829 -0.046800 -1.414341 47 1 0 7.283650 -0.391437 1.241257 48 1 0 5.282060 0.592147 -2.437339 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.436386 0.000000 3 F 8.735917 4.678716 0.000000 4 O 4.535720 4.241819 6.294746 0.000000 5 N 4.973922 3.385828 6.056732 2.980311 0.000000 6 N 2.561671 5.337235 8.685358 3.078954 4.859098 7 N 5.879788 4.511286 6.323772 2.853431 1.348734 8 N 7.045946 4.536790 5.901038 4.806838 2.187048 9 N 9.345250 12.841526 15.743663 9.506748 11.218797 10 C 3.802720 2.866377 5.661794 1.406983 2.463067 11 C 2.834078 3.115731 6.353841 2.385254 3.818738 12 C 3.568456 2.884360 6.371746 2.405352 1.450740 13 C 4.987178 2.364267 4.129672 2.416413 2.833031 14 C 3.952117 4.144987 6.375406 2.808578 5.007281 15 C 1.744925 4.158238 7.821387 2.982868 4.301224 16 C 5.218948 1.351597 3.585413 3.726364 3.298135 17 C 6.218879 3.612276 3.610810 2.753150 3.633779 18 C 2.535153 6.254058 9.943624 4.326970 5.677612 19 C 6.530057 2.336661 2.342676 4.862747 4.333622 20 C 7.371801 4.107444 2.352174 4.142799 4.596551 21 C 5.822822 3.415271 5.784638 4.216205 1.341620 22 C 1.715251 6.002711 10.126652 5.051459 5.819823 23 C 7.476105 3.587943 1.340410 4.991225 4.862842 24 C 3.981132 7.635336 11.099511 5.131217 6.675722 25 C 7.004532 5.026397 6.200679 4.067349 2.085418 26 C 4.698897 8.725418 12.403586 6.502251 7.821357 27 C 4.972470 8.051693 11.029979 4.851686 6.759602 28 C 6.074215 10.000655 13.506628 7.431784 8.862293 29 C 6.290046 9.416612 12.251486 6.033920 7.937602 30 C 6.755922 10.309479 13.436394 7.229322 8.912649 31 C 8.189696 11.708547 14.702494 8.468153 10.172766 32 H 2.788683 2.388271 6.067590 3.302543 4.050275 33 H 3.260457 3.873291 7.414042 2.538886 2.078111 34 H 3.219919 2.287116 6.425650 3.350265 2.061756 35 H 4.399226 4.974887 6.916896 2.501569 5.185024 36 H 4.817803 3.963087 5.443856 3.111173 5.138044 37 H 3.890380 4.681049 7.075012 3.830642 5.916021 38 H 5.159994 4.541835 6.324227 0.973279 2.535637 39 H 6.420631 4.489970 4.494531 2.346195 3.903104 40 H 6.945676 2.579422 2.608393 5.832676 5.006012 41 H 8.325160 5.190348 2.590214 4.771804 5.424136 42 H 5.683908 2.994575 5.833205 4.864904 2.128465 43 H 2.451360 6.808135 11.085170 6.084005 6.617393 44 H 7.958855 6.026126 6.625810 4.669663 3.126048 45 H 4.424873 8.698678 12.639599 6.993485 8.056990 46 H 4.904084 7.428261 10.104494 3.920629 6.084561 47 H 6.775389 10.862452 14.502597 8.472609 9.777534 48 H 7.115993 9.894595 12.372015 6.199879 8.249241 6 7 8 9 10 6 N 0.000000 7 N 5.200358 0.000000 8 N 7.031967 2.255233 0.000000 9 N 7.614425 10.913762 13.003337 0.000000 10 C 3.210231 2.968928 4.411572 10.371020 0.000000 11 C 2.488239 4.465322 5.837650 10.046584 1.555188 12 C 3.578594 2.426639 3.602070 10.440853 1.547615 13 C 4.647835 3.305291 4.158545 11.798181 1.532122 14 C 2.993011 5.396390 6.898829 10.063972 2.546153 15 C 1.296220 4.932988 6.470571 8.868874 2.533222 16 C 5.513191 4.103380 4.266747 12.909357 2.562802 17 C 5.454008 3.626086 4.523881 12.166536 2.551077 18 C 1.380688 6.072641 7.832799 6.862478 4.402910 19 C 6.840119 4.996858 4.730331 14.201653 3.855743 20 C 6.791775 4.600494 4.963864 13.518634 3.842431 21 C 6.087112 2.198987 1.322601 12.480851 3.525126 22 C 2.315871 6.474734 7.935399 7.761809 4.758644 23 C 7.363590 5.178285 5.039686 14.451041 4.321387 24 C 2.460416 6.841029 8.762041 5.387661 5.524025 25 C 6.508396 1.322018 1.355619 12.058470 4.071133 26 C 3.739409 8.042337 9.875603 4.831356 6.813613 27 C 2.841799 6.655391 8.756608 4.832503 5.584328 28 C 4.877673 8.929987 10.850442 3.508740 7.919057 29 C 4.226017 7.699449 9.839263 3.509046 6.885338 30 C 5.070520 8.775661 10.832801 2.596049 7.948748 31 C 6.474519 9.932992 12.014192 1.158033 9.278848 32 H 3.328845 4.937984 5.926568 10.941117 2.140786 33 H 3.013894 2.718217 4.204888 9.464994 2.159468 34 H 3.990506 3.302216 3.916091 11.052867 2.200670 35 H 2.751778 5.323269 7.088306 9.272603 2.809309 36 H 4.032571 5.490905 6.795734 11.025809 2.768465 37 H 3.217200 6.402482 7.853731 10.088509 3.493766 38 H 3.791991 2.040401 4.136905 9.732940 1.936217 39 H 5.218354 3.573304 4.895175 11.455595 2.724245 40 H 7.581960 5.803678 5.220136 15.050245 4.716415 41 H 7.529329 5.211659 5.602608 13.921152 4.717660 42 H 6.391510 3.226169 2.154636 13.043223 3.915069 43 H 3.358691 7.305203 8.662154 7.724914 5.769067 44 H 7.238925 2.101401 2.150354 12.298750 4.909196 45 H 4.091924 8.440116 10.116418 5.635715 7.099677 46 H 2.469749 5.886522 8.050561 5.651829 4.799850 47 H 5.842398 9.889327 11.747482 3.488237 8.900771 48 H 4.861333 7.843091 10.044588 3.488195 7.218927 11 12 13 14 15 11 C 0.000000 12 C 2.542882 0.000000 13 C 2.522135 2.531199 0.000000 14 C 1.530683 3.900804 3.065807 0.000000 15 C 1.507313 2.883087 3.860981 2.489361 0.000000 16 C 3.168326 3.069523 1.393695 3.848603 4.491774 17 C 3.550458 3.659758 1.395585 3.590994 4.890626 18 C 3.670690 4.412159 5.879498 4.269865 2.216122 19 C 4.443107 4.376801 2.449877 4.864374 5.828013 20 C 4.725469 4.816014 2.436957 4.653182 6.146806 21 C 4.801905 2.528294 3.434163 6.006924 5.389863 22 C 3.913579 4.497068 6.159544 4.776479 2.434554 23 C 5.059239 5.076159 2.789265 5.173183 6.513202 24 C 4.939740 5.556540 7.019118 5.312793 3.584946 25 C 5.596493 3.472303 4.020953 6.512225 6.168588 26 C 6.158673 6.704854 8.316674 6.568044 4.719822 27 C 5.225028 5.803641 7.024248 5.367209 4.127163 28 C 7.353906 7.842516 9.422308 7.642810 5.971057 29 C 6.588363 7.084829 8.298712 6.634052 5.512816 30 C 7.536998 8.006856 9.413356 7.670075 6.300799 31 C 8.920981 9.344283 10.722199 8.982226 7.720993 32 H 1.094894 2.811445 2.641544 2.159328 2.117142 33 H 2.853367 1.092746 3.456835 4.180877 2.629000 34 H 2.726128 1.089851 2.894684 4.208443 3.032499 35 H 2.160670 4.167295 3.517776 1.090541 2.736953 36 H 2.169929 4.241124 2.698416 1.092335 3.443070 37 H 2.162185 4.696373 4.014958 1.092028 2.722480 38 H 3.225026 2.445967 2.688989 3.760657 3.747141 39 H 3.736705 3.914228 2.133568 3.582574 4.911695 40 H 5.160984 5.049645 3.426283 5.656026 6.477490 41 H 5.606577 5.734433 3.423680 5.349487 7.001926 42 H 4.948400 2.861090 3.749990 6.237493 5.528351 43 H 4.948321 5.355003 7.155485 5.825249 3.494137 44 H 6.454683 4.455187 4.809705 7.237330 7.024478 45 H 6.333296 6.878976 8.583103 6.860567 4.838685 46 H 4.580949 5.192079 6.172951 4.627643 3.727439 47 H 8.291004 8.752307 10.410224 8.610729 6.866093 48 H 7.060215 7.519917 8.550054 6.975819 6.150610 16 17 18 19 20 16 C 0.000000 17 C 2.373126 0.000000 18 C 6.630630 6.770730 0.000000 19 C 1.383962 2.789477 7.989114 0.000000 20 C 2.755990 1.392035 8.110170 2.427944 0.000000 21 C 3.419149 4.179703 6.853330 4.146855 4.802626 22 C 6.645973 7.247876 1.368347 8.001877 8.521447 23 C 2.362335 2.386039 8.617767 1.386577 1.385401 24 C 7.907568 7.750164 1.474980 9.256401 9.121852 25 C 4.558349 4.158080 7.357865 5.160498 4.798089 26 C 9.122184 9.110912 2.508055 10.484837 10.478207 27 C 8.096538 7.521370 2.484075 9.395015 8.895043 28 C 10.318532 10.106054 3.778988 11.672922 11.485109 29 C 9.420258 8.693445 3.763593 10.700590 10.054769 30 C 10.451195 9.918969 4.266452 11.770107 11.292964 31 C 11.805496 11.145191 5.704452 13.109160 12.508124 32 H 2.764567 3.844861 4.314754 3.984711 4.809932 33 H 4.126312 4.472287 3.638873 5.452715 5.724448 34 H 2.941226 4.205581 4.672886 4.228203 5.205106 35 H 4.560037 3.785957 4.070873 5.579287 4.947641 36 H 3.392818 2.966259 5.335153 4.170823 3.814684 37 H 4.581041 4.596529 4.291219 5.541480 5.550292 38 H 3.966594 2.854305 4.913277 5.016965 4.168686 39 H 3.354893 1.083611 6.553095 3.873050 2.148177 40 H 2.153643 3.872102 8.652101 1.082672 3.413286 41 H 3.839019 2.167310 8.874806 3.400394 1.083193 42 H 3.345458 4.683283 7.083335 4.006321 5.195317 43 H 7.560247 8.282226 2.213551 8.907233 9.543882 44 H 5.434286 4.680265 8.095471 5.910961 5.205432 45 H 9.245232 9.501889 2.735476 10.610661 10.843550 46 H 7.328272 6.556375 2.673098 8.582203 7.919441 47 H 11.254440 11.139397 4.655348 12.617510 12.516942 48 H 9.759905 8.777747 4.633589 10.985014 10.104749 21 22 23 24 25 21 C 0.000000 22 C 6.827563 0.000000 23 C 4.764246 8.823186 0.000000 24 C 7.910195 2.536678 9.770407 0.000000 25 C 2.089934 7.683479 5.241739 8.126304 0.000000 26 C 8.997097 3.023294 11.073558 1.401364 9.294569 27 C 8.066915 3.766098 9.717908 1.400730 7.932919 28 C 10.068420 4.405029 12.177380 2.422044 10.162301 29 C 9.243942 4.947673 10.953520 2.421952 8.928952 30 C 10.178848 5.202984 12.122234 2.791612 9.995287 31 C 11.438369 6.616815 13.400030 4.229627 11.110468 32 H 4.783153 4.229879 4.837302 5.697009 5.932150 33 H 3.246322 3.802051 6.104954 4.668668 3.885869 34 H 2.644549 4.439475 5.184499 5.960982 4.134095 35 H 6.318071 4.868953 5.708247 4.863257 6.499028 36 H 5.993187 5.797944 4.317054 6.375425 6.464141 37 H 6.881545 4.677918 5.941450 5.332998 7.532863 38 H 3.756456 5.619956 5.061054 5.616347 3.234505 39 H 4.667860 7.220910 3.372169 7.361559 4.230667 40 H 4.605426 8.516416 2.162971 9.983164 5.864493 41 H 5.635117 9.390512 2.141499 9.788551 5.307687 42 H 1.081125 6.855985 4.880681 8.255024 3.150886 43 H 7.546747 1.079903 9.792290 2.941584 8.468836 44 H 3.134109 8.530484 5.780593 8.733921 1.080408 45 H 9.148625 2.728380 11.317365 2.161949 9.668882 46 H 7.418702 4.030073 8.807853 2.146646 7.168087 47 H 10.945181 5.069211 13.171626 3.406411 11.101417 48 H 9.568251 5.889673 11.106444 3.406586 9.026879 26 27 28 29 30 26 C 0.000000 27 C 2.416527 0.000000 28 C 1.385888 2.791460 0.000000 29 C 2.790974 1.386839 2.428647 0.000000 30 C 2.407380 2.407676 1.400116 1.399195 0.000000 31 C 3.721554 3.722383 2.455402 2.455285 1.438016 32 H 6.805036 6.152432 8.075374 7.531465 8.391430 33 H 5.773114 4.942627 6.870992 6.187455 7.047736 34 H 6.994160 6.424292 8.224668 7.744706 8.554026 35 H 6.181740 4.664741 7.122676 5.847779 6.978270 36 H 7.649686 6.351165 8.707724 7.586557 8.678960 37 H 6.460968 5.540158 7.555543 6.780765 7.693591 38 H 6.957617 5.255790 7.819128 6.345399 7.551775 39 H 8.752495 6.953569 9.639779 8.033760 9.319550 40 H 11.153091 10.228731 12.389517 11.561072 12.575192 41 H 11.169481 9.431791 12.103050 10.512859 11.803708 42 H 9.272145 8.573738 10.423461 9.805773 10.664589 43 H 2.917296 4.303265 4.247780 5.301734 5.276853 44 H 9.908524 8.395306 10.674271 9.280838 10.386197 45 H 1.084460 3.403929 2.134052 3.875303 3.386030 46 H 3.394492 1.083573 3.874955 2.148476 3.394336 47 H 2.149347 3.875496 1.084071 3.409310 2.156822 48 H 3.875097 2.150608 3.409179 1.084150 2.155491 31 32 33 34 35 31 C 0.000000 32 H 9.800740 0.000000 33 H 8.373447 3.328306 0.000000 34 H 9.931997 2.572381 1.782547 0.000000 35 H 8.226996 3.062029 4.257269 4.700856 0.000000 36 H 9.963646 2.503069 4.742522 4.528685 1.777426 37 H 9.006430 2.488391 4.899562 4.837743 1.774785 38 H 8.731898 4.037459 2.568140 3.503016 3.443685 39 H 10.477047 4.299242 4.514118 4.665859 3.454598 40 H 13.940706 4.519737 6.131493 4.695700 6.465019 41 H 12.955043 5.784092 6.578706 6.211920 5.499584 42 H 11.970958 4.694373 3.637820 2.536598 6.707875 43 H 6.619009 5.165950 4.618274 5.200874 5.931553 44 H 11.412190 6.871097 4.774907 5.185691 7.110347 45 H 4.587263 6.825064 5.982434 7.001847 6.635599 46 H 4.600844 5.592694 4.436194 5.922596 3.827093 47 H 2.674025 8.950677 7.768068 9.066252 8.136458 48 H 2.673312 8.067988 6.671521 8.282638 6.077601 36 37 38 39 40 36 H 0.000000 37 H 1.774023 0.000000 38 H 3.957845 4.795761 0.000000 39 H 3.097564 4.637552 2.391278 0.000000 40 H 4.990569 6.210484 5.992900 4.955657 0.000000 41 H 4.470567 6.240235 4.727425 2.501585 4.297529 42 H 6.216764 7.002622 4.568799 5.331321 4.228534 43 H 6.842289 5.655144 6.598610 8.275502 9.355230 44 H 7.149239 8.291484 3.751977 4.593155 6.644127 45 H 7.948113 6.658074 7.480248 9.255638 11.190935 46 H 5.536735 4.953588 4.330849 5.931555 9.467820 47 H 9.687234 8.459686 8.854734 10.699396 13.296827 48 H 7.843067 7.206237 6.435445 8.012624 11.902222 41 42 43 44 45 41 H 0.000000 42 H 6.114541 0.000000 43 H 10.431936 7.506625 0.000000 44 H 5.515686 4.167163 9.318971 0.000000 45 H 11.606143 9.301643 2.269994 10.362734 0.000000 46 H 8.410415 7.993019 4.772604 7.599023 4.295324 47 H 13.155898 11.253396 4.704444 11.623801 2.461519 48 H 10.458582 10.220863 6.321250 9.263033 4.959392 46 47 48 46 H 0.000000 47 H 4.959008 0.000000 48 H 2.484625 4.301845 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2890068 0.0619039 0.0598488 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3107.8352376539 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : TetraHydroFuran, Eps= 7.425700 Eps(inf)= 1.974025 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.75D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-44069.chk" B after Tr= 0.001163 -0.001357 -0.000468 Rot= 1.000000 0.000022 -0.000049 -0.000124 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= 1009 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 1009 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= 41403675. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 208. Iteration 1 A*A^-1 deviation from orthogonality is 2.42D-15 for 1314 826. Iteration 1 A^-1*A deviation from unit magnitude is 3.11D-15 for 208. Iteration 1 A^-1*A deviation from orthogonality is 2.89D-15 for 3684 244. Error on total polarization charges = 0.00944 SCF Done: E(RM062X) = -1794.87999822 A.U. after 10 cycles NFock= 10 Conv=0.46D-08 -V/T= 2.0070 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000164802 -0.000017525 0.000011116 2 9 0.000237594 0.000042850 0.000088982 3 9 0.000323852 0.000066079 0.000105059 4 8 -0.000035295 -0.000175469 0.000035929 5 7 -0.000027464 -0.000675460 0.000259779 6 7 -0.000152221 -0.000190037 0.000344176 7 7 -0.000474369 0.000487175 0.000293816 8 7 0.000655944 -0.000419540 -0.000271096 9 7 -0.000213230 -0.000049498 0.000099217 10 6 0.000180740 0.000068555 -0.000298450 11 6 0.000051434 -0.000063007 -0.000013273 12 6 -0.000115066 0.000114914 -0.000053416 13 6 0.000018708 0.000041743 0.000106906 14 6 -0.000012765 -0.000078090 -0.000109452 15 6 0.000222384 -0.000092892 -0.000164175 16 6 -0.000038567 0.000108788 -0.000048861 17 6 -0.000050884 0.000025931 -0.000020024 18 6 -0.000068120 0.000188295 -0.000012971 19 6 0.000159220 0.000025653 -0.000007454 20 6 0.000079683 -0.000042715 0.000093708 21 6 -0.000067682 0.000151913 0.000160915 22 6 0.000162452 -0.000040085 0.000002997 23 6 -0.000478939 -0.000087053 -0.000220462 24 6 0.000158428 -0.000054474 0.000026070 25 6 -0.000364788 0.000548061 -0.000378989 26 6 0.000010128 0.000101421 -0.000207716 27 6 -0.000023638 0.000042709 -0.000095738 28 6 -0.000286346 -0.000032260 -0.000021416 29 6 0.000003499 -0.000111028 0.000335549 30 6 0.000076869 0.000051598 -0.000117269 31 6 0.000313353 0.000074738 -0.000123491 32 1 -0.000045681 -0.000066940 0.000111808 33 1 0.000011849 -0.000048807 -0.000050491 34 1 -0.000132322 -0.000080448 0.000063148 35 1 -0.000019749 0.000050354 0.000142439 36 1 -0.000075214 0.000014521 -0.000017799 37 1 -0.000011458 -0.000017016 0.000000704 38 1 0.000162268 0.000192489 -0.000122939 39 1 0.000080281 -0.000002560 0.000056163 40 1 -0.000005247 0.000005417 -0.000032662 41 1 -0.000039512 0.000000612 0.000027984 42 1 -0.000016221 -0.000054230 0.000046231 43 1 0.000040370 0.000001323 -0.000062100 44 1 -0.000012862 0.000047514 -0.000028447 45 1 -0.000045524 -0.000051572 0.000070738 46 1 -0.000086755 -0.000043842 0.000063111 47 1 0.000059232 0.000023441 -0.000049885 48 1 0.000056436 0.000018453 -0.000017972 ------------------------------------------------------------------- Cartesian Forces: Max 0.000675460 RMS 0.000171326 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000691343 RMS 0.000145874 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= -7.60D-06 DEPred=-2.59D-05 R= 2.93D-01 Trust test= 2.93D-01 RLast= 7.04D-02 DXMaxT set to 3.00D-01 ITU= 0 1 0 0 0 Eigenvalues --- 0.00267 0.00365 0.00633 0.00680 0.00911 Eigenvalues --- 0.01011 0.01098 0.01252 0.01481 0.01531 Eigenvalues --- 0.01579 0.01621 0.01709 0.01735 0.01787 Eigenvalues --- 0.02000 0.02093 0.02102 0.02149 0.02154 Eigenvalues --- 0.02164 0.02183 0.02185 0.02194 0.02203 Eigenvalues --- 0.02208 0.02215 0.02236 0.02240 0.02270 Eigenvalues --- 0.02273 0.02286 0.02326 0.02397 0.02493 Eigenvalues --- 0.02558 0.02566 0.02661 0.03949 0.04746 Eigenvalues --- 0.04993 0.05442 0.05628 0.05648 0.05715 Eigenvalues --- 0.05913 0.06581 0.07273 0.09186 0.12647 Eigenvalues --- 0.14339 0.15999 0.15999 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16003 0.16006 0.16041 0.16150 0.16838 Eigenvalues --- 0.17084 0.18185 0.19944 0.21677 0.22053 Eigenvalues --- 0.22316 0.22564 0.23130 0.23602 0.23841 Eigenvalues --- 0.23965 0.24136 0.24724 0.24843 0.24999 Eigenvalues --- 0.25000 0.25000 0.25000 0.25186 0.25310 Eigenvalues --- 0.26553 0.28014 0.28822 0.29187 0.29535 Eigenvalues --- 0.29986 0.31735 0.32879 0.33959 0.34322 Eigenvalues --- 0.34456 0.34567 0.34592 0.34884 0.35161 Eigenvalues --- 0.35372 0.35455 0.35481 0.35510 0.35547 Eigenvalues --- 0.35613 0.35696 0.35829 0.35958 0.36046 Eigenvalues --- 0.36855 0.38558 0.39773 0.41881 0.42494 Eigenvalues --- 0.42995 0.43574 0.44964 0.45837 0.45908 Eigenvalues --- 0.46553 0.46846 0.47379 0.47522 0.47635 Eigenvalues --- 0.47926 0.48188 0.48257 0.49289 0.52574 Eigenvalues --- 0.53016 0.53489 0.54770 0.56861 0.59653 Eigenvalues --- 0.61821 0.65474 1.29596 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 5 4 3 2 1 RFO step: Lambda=-2.73699951D-05. DidBck=T Rises=F RFO-DIIS coefs: 0.32316 0.43835 0.20851 0.06696 -0.03698 Iteration 1 RMS(Cart)= 0.01322840 RMS(Int)= 0.00002208 Iteration 2 RMS(Cart)= 0.00005797 RMS(Int)= 0.00000049 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000049 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29743 0.00004 0.00053 -0.00037 0.00016 3.29759 R2 3.24135 0.00022 0.00004 0.00046 0.00050 3.24185 R3 2.55415 0.00015 0.00005 0.00024 0.00029 2.55444 R4 2.53301 -0.00035 -0.00017 -0.00032 -0.00049 2.53252 R5 2.65881 0.00014 0.00035 -0.00043 -0.00008 2.65873 R6 1.83923 0.00016 0.00006 0.00003 0.00008 1.83931 R7 2.54874 0.00048 0.00073 -0.00052 0.00021 2.54895 R8 2.74150 0.00023 -0.00014 0.00019 0.00005 2.74155 R9 2.53529 -0.00004 -0.00017 0.00033 0.00016 2.53546 R10 2.44950 -0.00032 -0.00000 -0.00043 -0.00044 2.44906 R11 2.60912 -0.00011 0.00061 -0.00093 -0.00032 2.60880 R12 2.49825 0.00004 -0.00026 0.00035 0.00009 2.49835 R13 2.49935 0.00002 0.00046 -0.00080 -0.00034 2.49901 R14 2.56175 -0.00033 0.00038 -0.00078 -0.00040 2.56135 R15 2.18837 -0.00024 0.00010 -0.00025 -0.00015 2.18822 R16 2.93888 0.00034 0.00152 -0.00119 0.00033 2.93921 R17 2.92457 0.00001 0.00011 -0.00001 0.00010 2.92467 R18 2.89529 -0.00034 0.00018 -0.00086 -0.00068 2.89462 R19 2.89257 -0.00001 0.00048 -0.00063 -0.00015 2.89242 R20 2.84841 0.00007 0.00033 -0.00031 0.00002 2.84843 R21 2.06905 0.00013 -0.00033 0.00069 0.00037 2.06942 R22 2.06499 -0.00001 0.00000 0.00001 0.00001 2.06500 R23 2.05952 0.00012 -0.00002 0.00022 0.00020 2.05972 R24 2.63370 -0.00028 -0.00014 -0.00026 -0.00041 2.63330 R25 2.63727 -0.00010 0.00050 -0.00077 -0.00027 2.63701 R26 2.06082 -0.00009 -0.00006 -0.00010 -0.00015 2.06067 R27 2.06421 0.00007 -0.00011 0.00026 0.00015 2.06437 R28 2.06363 0.00001 -0.00008 0.00013 0.00004 2.06368 R29 2.61531 -0.00005 -0.00013 0.00006 -0.00007 2.61524 R30 2.63056 0.00002 -0.00016 0.00018 0.00002 2.63059 R31 2.04773 0.00001 -0.00007 0.00013 0.00006 2.04778 R32 2.58580 -0.00006 -0.00021 0.00019 -0.00002 2.58578 R33 2.78731 0.00002 0.00029 -0.00033 -0.00004 2.78727 R34 2.62025 0.00008 0.00027 -0.00019 0.00007 2.62032 R35 2.04595 -0.00002 0.00011 -0.00018 -0.00006 2.04589 R36 2.61803 0.00002 0.00030 -0.00029 0.00000 2.61803 R37 2.04694 -0.00001 0.00015 -0.00020 -0.00005 2.04689 R38 2.04303 0.00006 0.00009 -0.00003 0.00007 2.04310 R39 2.04072 -0.00002 0.00018 -0.00026 -0.00009 2.04063 R40 2.64819 -0.00016 0.00022 -0.00053 -0.00031 2.64788 R41 2.64700 -0.00008 0.00083 -0.00113 -0.00030 2.64670 R42 2.04168 0.00006 0.00017 -0.00014 0.00003 2.04171 R43 2.61895 -0.00006 -0.00020 0.00016 -0.00004 2.61891 R44 2.04933 0.00009 -0.00004 0.00021 0.00017 2.04950 R45 2.62075 0.00002 -0.00037 0.00046 0.00009 2.62084 R46 2.04766 0.00004 -0.00024 0.00037 0.00013 2.04778 R47 2.64584 -0.00006 0.00050 -0.00072 -0.00022 2.64561 R48 2.04860 0.00002 0.00006 -0.00003 0.00003 2.04863 R49 2.64409 -0.00010 0.00025 -0.00045 -0.00020 2.64390 R50 2.04875 0.00002 0.00013 -0.00010 0.00002 2.04877 R51 2.71746 0.00010 -0.00037 0.00062 0.00025 2.71770 A1 1.56081 -0.00002 0.00030 -0.00045 -0.00015 1.56066 A2 1.87565 0.00038 0.00143 -0.00075 0.00068 1.87634 A3 2.09681 0.00069 0.00055 0.00014 0.00070 2.09751 A4 1.91362 -0.00043 -0.00016 -0.00043 -0.00059 1.91303 A5 2.26408 -0.00025 -0.00018 0.00015 -0.00003 2.26405 A6 1.94991 0.00021 0.00035 0.00003 0.00039 1.95030 A7 1.79192 0.00049 0.00151 -0.00088 0.00063 1.79256 A8 1.79031 0.00056 0.00204 -0.00143 0.00061 1.79092 A9 1.87031 -0.00010 0.00127 -0.00060 0.00067 1.87098 A10 1.90075 0.00020 0.00147 -0.00052 0.00094 1.90170 A11 1.92913 0.00019 0.00011 0.00046 0.00056 1.92969 A12 1.92122 0.00019 -0.00073 0.00107 0.00035 1.92157 A13 1.91212 -0.00006 -0.00026 -0.00116 -0.00142 1.91070 A14 1.92942 -0.00041 -0.00177 0.00073 -0.00104 1.92838 A15 1.94072 -0.00016 0.00054 -0.00120 -0.00067 1.94005 A16 1.94795 0.00021 0.00066 -0.00004 0.00061 1.94857 A17 1.85827 -0.00001 -0.00048 0.00036 -0.00012 1.85814 A18 1.92072 -0.00002 0.00035 -0.00038 -0.00003 1.92069 A19 1.91178 0.00004 -0.00052 0.00056 0.00004 1.91182 A20 1.88226 -0.00006 -0.00063 0.00082 0.00019 1.88245 A21 1.92725 0.00039 0.00016 0.00060 0.00076 1.92801 A22 1.89826 0.00010 0.00041 0.00057 0.00098 1.89925 A23 1.87873 -0.00030 -0.00065 -0.00023 -0.00088 1.87785 A24 1.89396 -0.00011 0.00091 -0.00122 -0.00031 1.89365 A25 1.95361 -0.00017 -0.00077 0.00008 -0.00068 1.95293 A26 1.91137 0.00010 -0.00005 0.00023 0.00018 1.91155 A27 2.13347 -0.00047 -0.00052 -0.00020 -0.00072 2.13276 A28 2.11469 0.00031 0.00050 -0.00006 0.00044 2.11513 A29 2.03502 0.00015 0.00002 0.00026 0.00028 2.03530 A30 1.91807 -0.00017 0.00017 -0.00110 -0.00093 1.91714 A31 1.92900 -0.00001 0.00023 -0.00032 -0.00009 1.92891 A32 1.91863 0.00004 -0.00019 0.00044 0.00026 1.91889 A33 1.90290 0.00008 -0.00002 0.00034 0.00032 1.90322 A34 1.89913 0.00006 0.00002 0.00019 0.00021 1.89934 A35 1.89564 0.00001 -0.00021 0.00048 0.00026 1.89591 A36 1.98902 -0.00007 -0.00053 0.00046 -0.00007 1.98895 A37 2.11318 0.00014 0.00017 0.00024 0.00040 2.11358 A38 2.18099 -0.00007 0.00036 -0.00069 -0.00033 2.18065 A39 2.07514 -0.00026 -0.00026 -0.00027 -0.00053 2.07461 A40 2.04786 0.00028 0.00011 0.00051 0.00062 2.04848 A41 2.16015 -0.00002 0.00014 -0.00023 -0.00009 2.16006 A42 2.12760 -0.00009 -0.00009 -0.00013 -0.00022 2.12738 A43 2.06335 -0.00005 -0.00006 -0.00042 -0.00048 2.06287 A44 2.09220 0.00015 0.00015 0.00055 0.00070 2.09290 A45 2.00354 -0.00005 -0.00010 -0.00003 -0.00012 2.00342 A46 2.07615 -0.00007 0.00065 -0.00107 -0.00042 2.07573 A47 2.20346 0.00012 -0.00055 0.00110 0.00055 2.20401 A48 2.04212 0.00002 -0.00008 0.00019 0.00012 2.04224 A49 2.11466 0.00002 0.00003 0.00006 0.00009 2.11475 A50 2.12641 -0.00004 0.00004 -0.00025 -0.00021 2.12620 A51 2.06693 0.00003 0.00000 0.00019 0.00019 2.06712 A52 2.12465 0.00003 0.00007 0.00009 0.00016 2.12482 A53 2.09160 -0.00006 -0.00007 -0.00027 -0.00035 2.09125 A54 1.92592 -0.00005 -0.00117 0.00123 0.00006 1.92598 A55 2.13923 0.00000 0.00003 -0.00001 0.00003 2.13925 A56 2.21801 0.00005 0.00113 -0.00120 -0.00007 2.21794 A57 1.92146 -0.00008 -0.00003 -0.00001 -0.00004 1.92143 A58 2.10961 0.00011 0.00026 0.00005 0.00031 2.10992 A59 2.25207 -0.00003 -0.00023 -0.00005 -0.00028 2.25179 A60 2.06673 0.00002 0.00008 -0.00002 0.00006 2.06679 A61 2.08190 0.00007 -0.00009 0.00030 0.00021 2.08212 A62 2.13455 -0.00008 0.00001 -0.00028 -0.00027 2.13428 A63 2.11801 0.00009 -0.00081 0.00128 0.00047 2.11848 A64 2.08519 -0.00008 0.00054 -0.00096 -0.00042 2.08477 A65 2.07998 -0.00000 0.00027 -0.00032 -0.00005 2.07993 A66 2.00278 -0.00056 -0.00221 0.00153 -0.00068 2.00210 A67 2.12398 0.00029 0.00092 -0.00050 0.00042 2.12440 A68 2.15642 0.00027 0.00129 -0.00103 0.00025 2.15667 A69 2.10622 0.00002 -0.00019 0.00026 0.00007 2.10629 A70 2.09988 -0.00006 0.00013 -0.00040 -0.00027 2.09961 A71 2.07700 0.00004 0.00007 0.00013 0.00020 2.07721 A72 2.10569 -0.00007 -0.00002 -0.00022 -0.00024 2.10546 A73 2.07703 -0.00008 0.00028 -0.00081 -0.00053 2.07650 A74 2.10046 0.00015 -0.00026 0.00103 0.00077 2.10122 A75 2.08669 0.00009 -0.00023 0.00053 0.00030 2.08700 A76 2.10264 0.00003 -0.00021 0.00053 0.00032 2.10296 A77 2.09383 -0.00012 0.00044 -0.00106 -0.00062 2.09321 A78 2.08708 0.00013 -0.00042 0.00096 0.00054 2.08762 A79 2.10320 -0.00001 0.00004 0.00003 0.00007 2.10327 A80 2.09290 -0.00012 0.00038 -0.00098 -0.00061 2.09230 A81 2.10066 -0.00016 0.00059 -0.00121 -0.00062 2.10004 A82 2.09078 0.00005 -0.00029 0.00050 0.00021 2.09100 A83 2.09174 0.00011 -0.00030 0.00071 0.00041 2.09214 A84 3.14140 0.00000 0.00021 -0.00069 -0.00048 3.14091 A85 3.14177 -0.00002 -0.00031 0.00008 -0.00023 3.14155 D1 0.00640 0.00000 0.00016 -0.00068 -0.00052 0.00588 D2 -3.13762 0.00001 -0.00152 0.00237 0.00085 -3.13677 D3 -0.00700 0.00002 0.00027 0.00067 0.00094 -0.00605 D4 3.12570 0.00000 0.00074 -0.00056 0.00018 3.12588 D5 -2.89244 -0.00004 0.00197 -0.00160 0.00037 -2.89207 D6 -0.81466 0.00023 0.00263 -0.00095 0.00168 -0.81298 D7 1.30816 -0.00002 0.00146 -0.00009 0.00137 1.30953 D8 3.02904 -0.00006 0.00083 -0.00168 -0.00085 3.02819 D9 0.01528 -0.00006 -0.00072 -0.00072 -0.00144 0.01384 D10 -1.02111 -0.00013 -0.00433 0.00316 -0.00118 -1.02229 D11 1.05533 0.00003 -0.00287 0.00237 -0.00050 1.05484 D12 3.12476 0.00004 -0.00307 0.00284 -0.00024 3.12453 D13 1.96374 -0.00011 -0.00241 0.00194 -0.00047 1.96326 D14 -2.24300 0.00005 -0.00095 0.00115 0.00020 -2.24280 D15 -0.17357 0.00005 -0.00115 0.00162 0.00047 -0.17311 D16 -0.02124 0.00008 0.00071 0.00088 0.00159 -0.01965 D17 3.12841 0.00004 0.00133 -0.00148 -0.00014 3.12826 D18 -3.01900 -0.00002 -0.00110 0.00196 0.00086 -3.01814 D19 0.13065 -0.00006 -0.00048 -0.00040 -0.00088 0.12978 D20 -0.00383 -0.00003 -0.00056 0.00048 -0.00008 -0.00390 D21 3.14030 -0.00004 0.00121 -0.00271 -0.00150 3.13880 D22 -0.00182 0.00005 0.00079 0.00006 0.00085 -0.00098 D23 -3.13464 0.00001 -0.00018 0.00029 0.00012 -3.13452 D24 -0.00484 0.00004 0.00055 0.00032 0.00088 -0.00396 D25 3.13193 0.00002 0.00043 -0.00022 0.00022 3.13215 D26 0.01684 -0.00004 -0.00032 -0.00064 -0.00096 0.01589 D27 -3.13326 0.00001 -0.00099 0.00186 0.00087 -3.13238 D28 -0.00734 -0.00000 -0.00016 0.00019 0.00003 -0.00731 D29 3.13918 0.00002 -0.00004 0.00074 0.00070 3.13988 D30 -0.91985 0.00001 -0.00322 -0.00277 -0.00600 -0.92584 D31 1.23223 0.00002 -0.00191 -0.00417 -0.00608 1.22615 D32 -3.00121 0.00006 -0.00260 -0.00299 -0.00560 -3.00681 D33 -2.98437 -0.00028 -0.00532 -0.00239 -0.00771 -2.99208 D34 -0.83229 -0.00027 -0.00400 -0.00379 -0.00779 -0.84008 D35 1.21745 -0.00023 -0.00470 -0.00261 -0.00731 1.21014 D36 1.17365 0.00014 -0.00249 -0.00323 -0.00572 1.16792 D37 -2.95746 0.00015 -0.00118 -0.00463 -0.00581 -2.96327 D38 -0.90772 0.00019 -0.00187 -0.00345 -0.00533 -0.91304 D39 1.28032 0.00030 0.00993 0.00139 0.01133 1.29165 D40 -0.79874 0.00001 0.00878 0.00109 0.00987 -0.78887 D41 -2.91009 0.00007 0.00872 0.00156 0.01028 -2.89981 D42 -2.95718 0.00040 0.01192 0.00098 0.01290 -2.94429 D43 1.24694 0.00012 0.01077 0.00067 0.01144 1.25838 D44 -0.86440 0.00017 0.01070 0.00115 0.01185 -0.85255 D45 -0.84233 0.00019 0.00997 0.00070 0.01067 -0.83166 D46 -2.92139 -0.00009 0.00881 0.00040 0.00921 -2.91218 D47 1.25045 -0.00004 0.00875 0.00087 0.00962 1.26007 D48 -3.04648 0.00001 0.00434 0.00038 0.00471 -3.04177 D49 0.09590 -0.00001 0.00208 0.00335 0.00543 0.10133 D50 1.17957 0.00006 0.00287 0.00155 0.00442 1.18400 D51 -1.96122 0.00004 0.00061 0.00452 0.00514 -1.95609 D52 -0.94067 0.00012 0.00508 0.00050 0.00559 -0.93508 D53 2.20172 0.00011 0.00283 0.00348 0.00630 2.20802 D54 1.10578 0.00009 0.00273 -0.00076 0.00197 1.10775 D55 -0.99525 0.00010 0.00251 -0.00027 0.00224 -0.99301 D56 -3.08761 0.00007 0.00275 -0.00094 0.00181 -3.08580 D57 -1.06181 -0.00006 0.00126 0.00042 0.00168 -1.06013 D58 3.12035 -0.00004 0.00104 0.00091 0.00195 3.12230 D59 1.02799 -0.00007 0.00128 0.00024 0.00151 1.02950 D60 -3.12831 0.00000 0.00214 -0.00070 0.00145 -3.12686 D61 1.05385 0.00002 0.00192 -0.00021 0.00171 1.05557 D62 -1.03851 -0.00001 0.00216 -0.00088 0.00128 -1.03723 D63 1.86464 0.00004 0.00094 -0.00134 -0.00040 1.86424 D64 -1.27965 0.00006 -0.00095 0.00206 0.00112 -1.27853 D65 -2.25515 -0.00003 0.00234 -0.00319 -0.00085 -2.25600 D66 0.88374 -0.00002 0.00046 0.00021 0.00067 0.88441 D67 -0.17057 -0.00003 0.00154 -0.00224 -0.00071 -0.17128 D68 2.96832 -0.00002 -0.00035 0.00116 0.00081 2.96913 D69 0.00733 0.00000 0.00009 0.00007 0.00016 0.00750 D70 3.13999 0.00000 -0.00078 0.00129 0.00051 3.14050 D71 -3.13502 0.00002 0.00225 -0.00277 -0.00052 -3.13554 D72 -0.00236 0.00002 0.00138 -0.00155 -0.00018 -0.00254 D73 3.14122 -0.00001 0.00049 -0.00112 -0.00063 3.14059 D74 0.00850 0.00001 0.00039 -0.00084 -0.00046 0.00804 D75 0.00038 -0.00003 -0.00164 0.00169 0.00005 0.00043 D76 -3.13234 -0.00001 -0.00175 0.00197 0.00022 -3.13212 D77 3.13554 -0.00001 -0.00111 0.00157 0.00046 3.13600 D78 -0.00426 -0.00000 -0.00082 0.00125 0.00043 -0.00383 D79 0.00275 -0.00000 -0.00025 0.00037 0.00012 0.00287 D80 -3.13706 0.00000 0.00005 0.00006 0.00010 -3.13695 D81 0.00104 0.00002 0.00080 -0.00067 0.00013 0.00117 D82 -3.13963 0.00000 0.00044 -0.00062 -0.00018 -3.13981 D83 3.13362 -0.00000 0.00090 -0.00096 -0.00006 3.13356 D84 -0.00705 -0.00002 0.00055 -0.00091 -0.00036 -0.00741 D85 0.00657 -0.00004 -0.00065 -0.00056 -0.00122 0.00535 D86 -3.12520 -0.00002 -0.00117 0.00080 -0.00038 -3.12557 D87 3.13863 -0.00001 0.00041 -0.00083 -0.00043 3.13821 D88 0.00687 0.00001 -0.00011 0.00053 0.00041 0.00728 D89 -2.95249 0.00001 0.00079 -0.00065 0.00014 -2.95235 D90 0.18871 0.00002 0.00124 -0.00095 0.00029 0.18900 D91 0.19899 -0.00003 -0.00030 -0.00038 -0.00068 0.19831 D92 -2.94300 -0.00002 0.00015 -0.00067 -0.00053 -2.94353 D93 3.14058 0.00001 0.00044 -0.00031 0.00013 3.14070 D94 -0.00117 -0.00001 -0.00069 0.00076 0.00006 -0.00111 D95 -0.00282 0.00001 0.00014 0.00001 0.00015 -0.00267 D96 3.13862 -0.00001 -0.00099 0.00108 0.00009 3.13870 D97 3.14080 -0.00002 -0.00071 0.00046 -0.00025 3.14055 D98 -0.00063 0.00000 0.00043 -0.00062 -0.00019 -0.00082 D99 -0.00169 -0.00001 -0.00037 0.00042 0.00005 -0.00164 D100 3.14006 0.00001 0.00077 -0.00066 0.00011 3.14017 D101 -3.13361 0.00001 0.00023 0.00004 0.00027 -3.13334 D102 0.02133 0.00001 -0.00003 0.00054 0.00051 0.02184 D103 0.00838 0.00000 -0.00022 0.00033 0.00011 0.00849 D104 -3.11986 0.00001 -0.00048 0.00083 0.00035 -3.11951 D105 3.13535 -0.00001 -0.00016 -0.00014 -0.00030 3.13505 D106 -0.00342 -0.00001 0.00000 -0.00043 -0.00043 -0.00385 D107 -0.00663 -0.00000 0.00028 -0.00042 -0.00015 -0.00677 D108 3.13778 -0.00000 0.00044 -0.00072 -0.00028 3.13750 D109 -0.00463 0.00000 0.00005 -0.00004 0.00002 -0.00462 D110 -3.13935 -0.00000 -0.00011 0.00015 0.00004 -3.13931 D111 3.12379 -0.00000 0.00031 -0.00054 -0.00022 3.12356 D112 -0.01093 -0.00000 0.00015 -0.00035 -0.00020 -0.01114 D113 0.00117 0.00000 -0.00017 0.00022 0.00005 0.00122 D114 -3.13886 0.00000 0.00009 -0.00008 0.00001 -3.13885 D115 3.13991 0.00000 -0.00034 0.00052 0.00018 3.14009 D116 -0.00012 0.00000 -0.00007 0.00022 0.00014 0.00002 D117 -0.00095 -0.00000 0.00006 -0.00017 -0.00011 -0.00106 D118 -3.13914 -0.00000 -0.00020 0.00009 -0.00011 -3.13925 D119 3.13381 -0.00000 0.00022 -0.00035 -0.00013 3.13368 D120 -0.00438 -0.00000 -0.00004 -0.00009 -0.00012 -0.00451 D121 0.00267 0.00000 0.00000 0.00008 0.00008 0.00275 D122 3.14086 0.00000 0.00026 -0.00019 0.00007 3.14093 D123 -3.14048 0.00000 -0.00026 0.00038 0.00012 -3.14036 D124 -0.00229 0.00000 -0.00000 0.00012 0.00011 -0.00217 Item Value Threshold Converged? Maximum Force 0.000691 0.000002 NO RMS Force 0.000146 0.000001 NO Maximum Displacement 0.076700 0.000006 NO RMS Displacement 0.013222 0.000004 NO Predicted change in Energy=-1.359427D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.756008 -1.557851 2.613965 2 9 0 -3.555423 -0.917348 1.743077 3 9 0 -6.939529 -0.982764 -1.487642 4 8 0 -0.781885 0.299496 -1.223906 5 7 0 -2.197998 2.004313 0.781076 6 7 0 1.567480 -1.039605 0.240304 7 7 0 -1.987093 2.741637 -0.328545 8 7 0 -3.823421 3.467384 0.759771 9 7 0 8.690196 0.792474 -1.730404 10 6 0 -1.505306 -0.182608 -0.117690 11 6 0 -0.868671 -1.541477 0.291372 12 6 0 -1.383623 0.832814 1.043944 13 6 0 -2.975567 -0.398709 -0.489084 14 6 0 -0.784597 -2.494138 -0.903666 15 6 0 0.497474 -1.354515 0.900234 16 6 0 -3.934476 -0.760406 0.455085 17 6 0 -3.419587 -0.242276 -1.802721 18 6 0 2.667075 -0.935534 1.068491 19 6 0 -5.270461 -0.962597 0.155903 20 6 0 -4.751853 -0.436107 -2.156683 21 6 0 -3.301340 2.439813 1.408092 22 6 0 2.414195 -1.178737 2.391081 23 6 0 -5.652406 -0.792981 -1.166236 24 6 0 3.970918 -0.574015 0.481289 25 6 0 -2.985649 3.607501 -0.296466 26 6 0 5.156610 -0.671037 1.221611 27 6 0 4.028367 -0.124272 -0.843865 28 6 0 6.372772 -0.318234 0.658489 29 6 0 5.240169 0.229542 -1.418156 30 6 0 6.415801 0.134335 -0.665643 31 6 0 7.675535 0.498998 -1.255862 32 1 0 -1.521788 -1.972002 1.057729 33 1 0 -0.338595 1.141318 1.126715 34 1 0 -1.714098 0.407758 1.991633 35 1 0 -0.123301 -2.076996 -1.663788 36 1 0 -1.774229 -2.650532 -1.339034 37 1 0 -0.387991 -3.459794 -0.583062 38 1 0 -1.016709 1.236731 -1.341386 39 1 0 -2.693447 0.030008 -2.559595 40 1 0 -5.981119 -1.239062 0.924433 41 1 0 -5.093620 -0.315620 -3.177431 42 1 0 -3.671013 1.986930 2.317570 43 1 0 3.093475 -1.148020 3.229965 44 1 0 -3.105975 4.364287 -1.058117 45 1 0 5.135886 -1.036496 2.242522 46 1 0 3.109936 -0.054112 -1.414689 47 1 0 7.288508 -0.396516 1.233418 48 1 0 5.281965 0.579839 -2.443316 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.444899 0.000000 3 F 8.739290 4.679102 0.000000 4 O 4.532560 4.239836 6.295262 0.000000 5 N 4.977414 3.362165 6.045810 2.988600 0.000000 6 N 2.561509 5.340169 8.680912 3.075162 4.872033 7 N 5.888002 4.487700 6.304069 2.866749 1.348846 8 N 7.047141 4.501621 5.879185 4.818862 2.187014 9 N 9.346064 12.843043 15.732091 9.498415 11.239612 10 C 3.803521 2.864485 5.661077 1.406938 2.463783 11 C 2.834482 3.116989 6.350776 2.385954 3.818317 12 C 3.571871 2.875512 6.369720 2.406171 1.450765 13 C 4.989707 2.363845 4.129313 2.416546 2.827090 14 C 3.952699 4.143548 6.364625 2.811930 5.007207 15 C 1.745009 4.162628 7.819793 2.980685 4.308306 16 C 5.224684 1.351753 3.585244 3.725752 3.281051 17 C 6.218798 3.612043 3.610760 2.754272 3.635306 18 C 2.535339 6.258983 9.940969 4.321540 5.691594 19 C 6.535651 2.337204 2.342527 4.862516 4.316645 20 C 7.372512 4.107452 2.352100 4.143891 4.594372 21 C 5.822158 3.383387 5.773710 4.225639 1.341705 22 C 1.715514 6.010372 10.127934 5.046606 5.830631 23 C 7.479486 3.588440 1.340151 4.991874 4.852815 24 C 3.981442 7.639096 11.094215 5.124436 6.692770 25 C 7.010810 4.995861 6.174350 4.081620 2.086073 26 C 4.700040 8.731100 12.399749 6.495245 7.838484 27 C 4.971928 8.052025 11.020263 4.843814 6.777827 28 C 6.075242 10.005215 13.500549 7.423888 8.880729 29 C 6.289711 9.416538 12.240079 6.025592 7.956932 30 C 6.756668 10.311802 13.427152 7.221192 8.932376 31 C 8.190606 11.710426 14.691815 8.459833 10.193221 32 H 2.789579 2.391164 6.067076 3.303485 4.042880 33 H 3.270410 3.868590 7.410730 2.535860 2.078848 34 H 3.217505 2.282140 6.429932 3.349692 2.061213 35 H 4.397938 4.973024 6.905746 2.504983 5.190261 36 H 4.818947 3.959291 5.429904 3.114588 5.132449 37 H 3.891928 4.680553 7.062336 3.833809 5.915528 38 H 5.157229 4.538616 6.326716 0.973322 2.547444 39 H 6.417613 4.489262 4.494886 2.347500 3.911960 40 H 6.953059 2.580248 2.608130 5.832200 4.985182 41 H 8.324756 5.190330 2.589951 4.773436 5.425541 42 H 5.679070 2.962809 5.829401 4.872017 2.128588 43 H 2.451768 6.817029 11.088024 6.078707 6.628269 44 H 7.966857 5.995362 6.593299 4.685233 3.126744 45 H 4.426410 8.706462 12.638538 6.987203 8.072682 46 H 4.902270 7.425879 10.092545 3.912507 6.101858 47 H 6.777032 10.868388 14.497754 8.464875 9.796040 48 H 7.115482 9.892769 12.357991 6.191594 8.268959 6 7 8 9 10 6 N 0.000000 7 N 5.220764 0.000000 8 N 7.045894 2.254604 0.000000 9 N 7.614019 10.943900 13.036362 0.000000 10 C 3.210081 2.971159 4.412034 10.368216 0.000000 11 C 2.487834 4.469925 5.834264 10.045240 1.555365 12 C 3.586196 2.427243 3.601990 10.448946 1.547669 13 C 4.645647 3.296154 4.150322 11.791939 1.531764 14 C 2.992758 5.402787 6.895014 10.062655 2.545653 15 C 1.295989 4.945850 6.476154 8.868512 2.533903 16 C 5.513221 4.082975 4.240210 12.906206 2.561794 17 C 5.447984 3.623393 4.526702 12.154126 2.550954 18 C 1.380519 6.093814 7.849046 6.862785 4.402577 19 C 6.838896 4.973585 4.699289 14.196422 3.854819 20 C 6.785554 4.591737 4.960337 13.504807 3.842112 21 C 6.097171 2.198693 1.322419 12.504433 3.525740 22 C 2.315626 6.491305 7.947042 7.762763 4.759064 23 C 7.359751 5.160404 5.020499 14.440990 4.320931 24 C 2.459951 6.866387 8.784200 5.387993 5.522771 25 C 6.527994 1.322068 1.355408 12.095699 4.072874 26 C 3.739071 8.067330 9.898524 4.831407 6.812738 27 C 2.840638 6.683169 8.781926 4.833117 5.581422 28 C 4.877097 8.956807 10.876742 3.508695 7.917383 29 C 4.224910 7.728595 9.867910 3.509570 6.882042 30 C 5.070018 8.804560 10.861983 2.596101 7.946359 31 C 6.474113 9.962717 12.045749 1.157954 9.276198 32 H 3.328833 4.935247 5.913816 10.940779 2.140984 33 H 3.029071 2.719623 4.205858 9.476491 2.159291 34 H 3.991337 3.302233 3.915104 11.056714 2.200311 35 H 2.749634 5.336273 7.092579 9.269090 2.808747 36 H 4.031924 5.490162 6.784768 11.023232 2.766704 37 H 3.218558 6.409341 7.848005 10.090176 3.493553 38 H 3.789656 2.057239 4.155515 9.724850 1.936668 39 H 5.209511 3.581823 4.910254 11.439241 2.723928 40 H 7.582162 5.776518 5.180097 15.047352 4.715403 41 H 7.521657 5.207061 5.605898 13.903789 4.717596 42 H 6.396621 3.226002 2.154462 13.061865 3.915057 43 H 3.358345 7.321516 8.674518 7.726194 5.769540 44 H 7.261483 2.101705 2.150321 12.343398 4.911293 45 H 4.091748 8.462948 10.136699 5.635813 7.099658 46 H 2.467665 5.914020 8.074692 5.652936 4.795746 47 H 5.842088 9.915871 11.774083 3.487501 8.899573 48 H 4.860228 7.873045 10.075006 3.488481 7.215047 11 12 13 14 15 11 C 0.000000 12 C 2.543382 0.000000 13 C 2.520722 2.530042 0.000000 14 C 1.530604 3.901362 3.059910 0.000000 15 C 1.507322 2.888526 3.860801 2.489278 0.000000 16 C 3.167970 3.064630 1.393480 3.843666 4.493696 17 C 3.546875 3.661212 1.395445 3.580831 4.887373 18 C 3.670501 4.419933 5.878233 4.269976 2.216082 19 C 4.441758 4.372600 2.449595 4.857086 5.828954 20 C 4.721644 4.816549 2.436694 4.641623 6.143587 21 C 4.797459 2.528377 3.429667 6.001841 5.393129 22 C 3.913766 4.503836 6.160628 4.776810 2.434613 23 C 5.056578 5.074506 2.789167 5.163181 6.512038 24 C 4.938995 5.564787 7.016125 5.312240 3.584620 25 C 5.598135 3.473050 4.010850 6.514854 6.179469 26 C 6.158491 6.713253 8.314622 6.567986 4.719954 27 C 5.222855 5.811151 7.018282 5.365116 4.125843 28 C 7.353203 7.850805 9.418855 7.642173 5.970882 29 C 6.586115 7.092283 8.291935 6.631812 5.511562 30 C 7.535765 8.015083 9.408140 7.668850 6.300415 31 C 8.919693 9.352480 10.716333 8.980910 7.720674 32 H 1.095088 2.808251 2.642225 2.159432 2.117432 33 H 2.859399 1.092753 3.454868 4.187828 2.641872 34 H 2.721240 1.089955 2.897525 4.203300 3.031140 35 H 2.159863 4.169797 3.511694 1.090461 2.735242 36 H 2.169853 4.238496 2.690043 1.092417 3.443054 37 H 2.162321 4.697330 4.009317 1.092051 2.723310 38 H 3.225873 2.446952 2.690392 3.763623 3.745954 39 H 3.731941 3.917350 2.133168 3.571711 4.906047 40 H 5.160363 5.044197 3.426014 5.649868 6.479668 41 H 5.602278 5.736112 3.423487 5.337005 6.997642 42 H 4.940471 2.861164 3.748630 6.227980 5.527240 43 H 4.948609 5.361604 7.157238 5.825666 3.494210 44 H 6.457917 4.456059 4.798639 7.242282 7.037377 45 H 6.333774 6.887300 8.582780 6.861147 4.839187 46 H 4.577359 5.198421 6.165131 4.624096 3.724899 47 H 8.290835 8.760879 10.407605 8.610585 6.866361 48 H 7.057537 7.526954 8.541862 6.973022 6.149179 16 17 18 19 20 16 C 0.000000 17 C 2.373027 0.000000 18 C 6.632300 6.765495 0.000000 19 C 1.383925 2.789410 7.989870 0.000000 20 C 2.755831 1.392046 8.105040 2.427797 0.000000 21 C 3.398601 4.185321 6.865149 4.125749 4.804428 22 C 6.650467 7.245547 1.368334 8.006040 8.519736 23 C 2.362419 2.386183 8.615572 1.386616 1.385402 24 C 7.907634 7.742500 1.474961 9.255266 9.113981 25 C 4.532517 4.156668 7.379401 5.129405 4.788596 26 C 9.123781 9.103932 2.508224 10.485444 10.471184 27 C 8.093133 7.510350 2.483620 9.389917 8.883299 28 C 10.318732 10.097208 3.779067 11.671875 11.475904 29 C 9.416110 8.681121 3.763194 10.694494 10.041365 30 C 10.449154 9.908059 4.266707 11.766346 11.281183 31 C 11.802787 11.133296 5.704837 13.104509 12.495034 32 H 2.766262 3.843926 4.315201 3.985566 4.808819 33 H 4.122863 4.470844 3.653868 5.449058 5.722396 34 H 2.942051 4.210506 4.674538 4.230306 5.210431 35 H 4.555006 3.775049 4.068720 5.571931 4.935479 36 H 3.384982 2.953287 5.335033 4.160241 3.799799 37 H 4.576243 4.585909 4.293361 5.533587 5.537351 38 H 3.966009 2.859041 4.908819 5.017302 4.173056 39 H 3.354579 1.083640 6.544499 3.873009 2.148636 40 H 2.153636 3.872002 8.654718 1.082639 3.413079 41 H 3.838831 2.167393 8.867950 3.400142 1.083166 42 H 3.329583 4.691415 7.090300 3.991334 5.201756 43 H 7.565864 8.280596 2.213354 8.912893 9.543163 44 H 5.407280 4.676881 8.120263 5.876609 5.192259 45 H 9.248925 9.496888 2.735611 10.613741 10.838858 46 H 7.322475 6.543749 2.671930 8.574565 7.905960 47 H 11.255824 11.131272 4.655683 12.617812 12.508583 48 H 9.753961 8.763746 4.633227 10.976737 10.089193 21 22 23 24 25 21 C 0.000000 22 C 6.835753 0.000000 23 C 4.754539 8.824589 0.000000 24 C 7.926403 2.537002 9.765789 0.000000 25 C 2.090137 7.699954 5.218461 8.153760 0.000000 26 C 9.013827 3.024277 11.070298 1.401198 9.322383 27 C 8.085200 3.765942 9.709194 1.400572 7.963806 28 C 10.087476 4.405981 12.172095 2.421926 10.193300 29 C 9.264467 4.947692 10.943363 2.421692 8.962861 30 C 10.199923 5.203898 12.114129 2.791892 10.029279 31 C 11.461030 6.617906 13.390715 4.230040 11.146483 32 H 4.770081 4.230729 4.837159 5.697058 5.925165 33 H 3.247018 3.815643 6.102108 4.683037 3.887724 34 H 2.643692 4.440646 5.188851 5.963592 4.134077 35 H 6.319647 4.867003 5.698004 4.860343 6.509693 36 H 5.982507 5.798520 4.303558 6.374340 6.458905 37 H 6.874421 4.679850 5.930096 5.334852 7.535026 38 H 3.771813 5.615773 5.063605 5.610469 3.254094 39 H 4.681799 7.215141 3.372565 7.350209 4.243300 40 H 4.577036 8.522676 2.162854 9.984073 5.826886 41 H 5.641959 9.387257 2.141266 9.778489 5.304185 42 H 1.081161 6.859783 4.877574 8.266164 3.151056 43 H 7.555490 1.079857 9.795053 2.941872 8.485661 44 H 3.134319 8.549524 5.752688 8.765786 1.080424 45 H 9.163393 2.729451 11.316632 2.161708 9.693941 46 H 7.435874 4.028985 8.796948 2.146233 7.198194 47 H 10.964495 5.070599 13.167489 3.406407 11.132430 48 H 9.589889 5.889659 11.093964 3.406396 9.062513 26 27 28 29 30 26 C 0.000000 27 C 2.416211 0.000000 28 C 1.385867 2.791222 0.000000 29 C 2.790411 1.386887 2.428024 0.000000 30 C 2.407470 2.408003 1.399998 1.399089 0.000000 31 C 3.721806 3.722907 2.455565 2.455597 1.438147 32 H 6.805907 6.150967 8.075792 7.529998 8.391185 33 H 5.787133 4.955326 6.884182 6.199218 7.060341 34 H 6.997382 6.426431 8.228111 7.747274 8.557519 35 H 6.178973 4.660660 7.119352 5.843566 6.974678 36 H 7.649302 6.348015 8.706510 7.583064 8.676723 37 H 6.463482 5.540573 7.557695 6.781206 7.695204 38 H 6.951144 5.249062 7.811648 6.337890 7.544144 39 H 8.741417 6.939042 9.626715 8.017789 9.304640 40 H 11.156163 10.225432 12.391016 11.556895 12.573710 41 H 11.159978 9.417685 12.091006 10.496639 11.788906 42 H 9.284010 8.586751 10.437622 9.821060 10.680612 43 H 2.918480 4.303275 4.249097 5.301981 5.278072 44 H 9.940923 8.431602 10.710713 9.321151 10.426444 45 H 1.084550 3.403606 2.134232 3.874828 3.386214 46 H 3.394045 1.083640 3.874780 2.149037 3.394896 47 H 2.149533 3.875273 1.084087 3.408590 2.156351 48 H 3.874544 2.150703 3.408458 1.084162 2.155036 31 32 33 34 35 31 C 0.000000 32 H 9.800474 0.000000 33 H 8.385435 3.331286 0.000000 34 H 9.935782 2.563673 1.782752 0.000000 35 H 8.223381 3.061608 4.265067 4.697524 0.000000 36 H 9.961149 2.503718 4.745428 4.522178 1.777630 37 H 9.008060 2.488216 4.908769 4.831726 1.774869 38 H 8.723914 4.038171 2.561340 3.504649 3.447159 39 H 10.461140 4.297192 4.513227 4.670706 3.442031 40 H 13.938391 4.521128 6.127414 4.696637 6.458719 41 H 12.938599 5.782574 6.577127 6.218011 5.486131 42 H 11.988641 4.677554 3.638435 2.535653 6.704697 43 H 6.620467 5.167031 4.630749 5.202564 5.929541 44 H 11.455152 6.865494 4.776967 5.185790 7.124136 45 H 4.587619 6.826678 5.996485 7.005077 6.633321 46 H 4.601722 5.589636 4.447488 5.923484 3.822033 47 H 2.673621 8.951779 7.781325 9.070208 8.133433 48 H 2.673155 8.065995 6.682146 8.285125 6.073166 36 37 38 39 40 36 H 0.000000 37 H 1.774276 0.000000 38 H 3.960386 4.798718 0.000000 39 H 3.085453 4.626070 2.398263 0.000000 40 H 4.981311 6.203812 5.992400 4.955581 0.000000 41 H 4.455320 6.225715 4.733081 2.502401 4.297172 42 H 6.202790 6.989900 4.582148 5.345271 4.205288 43 H 6.843086 5.657215 6.593778 8.270140 9.363334 44 H 7.145638 8.296346 3.771854 4.605496 6.602611 45 H 7.948732 6.661044 7.474382 9.246415 11.196705 46 H 5.531924 4.952350 4.324448 5.915838 9.461654 47 H 9.686655 8.462382 8.847245 10.686827 13.299938 48 H 7.838661 7.206079 6.427990 7.995188 11.895680 41 42 43 44 45 41 H 0.000000 42 H 6.125405 0.000000 43 H 10.429580 7.511236 0.000000 44 H 5.508517 4.167295 9.338434 0.000000 45 H 11.599066 9.311724 2.271327 10.391869 0.000000 46 H 8.394879 8.004804 4.771762 7.634589 4.294734 47 H 13.144551 11.267977 4.706300 11.660259 2.462041 48 H 10.439997 10.237273 6.321480 9.305824 4.958926 46 47 48 46 H 0.000000 47 H 4.958847 0.000000 48 H 2.485493 4.300913 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2892353 0.0618257 0.0598649 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3108.1761852947 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : TetraHydroFuran, Eps= 7.425700 Eps(inf)= 1.974025 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-44069.chk" B after Tr= 0.000061 0.000999 -0.000751 Rot= 1.000000 -0.000021 0.000033 0.000045 Ang= -0.01 deg. ExpMin= 1.17D-01 ExpMax= 2.19D+04 ExpMxC= 3.30D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 1009 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 1009 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= 41470572. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 744. Iteration 1 A*A^-1 deviation from orthogonality is 2.23D-15 for 1346 233. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 744. Iteration 1 A^-1*A deviation from orthogonality is 2.86D-15 for 822 244. Error on total polarization charges = 0.00945 SCF Done: E(RM062X) = -1794.88001084 A.U. after 9 cycles NFock= 9 Conv=0.72D-08 -V/T= 2.0070 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000032224 -0.000027313 -0.000007165 2 9 0.000030009 0.000001559 0.000078556 3 9 0.000138235 0.000034998 0.000046304 4 8 -0.000053138 0.000158715 0.000004042 5 7 0.000088329 -0.000106776 0.000117965 6 7 -0.000072293 -0.000099757 0.000135050 7 7 -0.000141643 0.000022332 -0.000025567 8 7 0.000331005 -0.000209981 -0.000031020 9 7 -0.000057923 -0.000006544 0.000005768 10 6 0.000020037 0.000072023 -0.000040605 11 6 0.000014175 -0.000088911 0.000002543 12 6 -0.000046590 0.000056760 0.000077230 13 6 -0.000034226 0.000023937 -0.000005384 14 6 -0.000017665 -0.000107301 -0.000082168 15 6 -0.000023989 0.000112149 -0.000035937 16 6 -0.000076586 -0.000005425 -0.000066447 17 6 -0.000050970 0.000018122 -0.000055188 18 6 -0.000028156 0.000014556 0.000037362 19 6 0.000113463 0.000015207 0.000069648 20 6 0.000060638 -0.000014264 0.000035395 21 6 -0.000176218 -0.000108919 0.000182204 22 6 0.000071407 0.000031318 -0.000002937 23 6 -0.000210429 -0.000045700 -0.000117575 24 6 0.000084947 -0.000054094 0.000060188 25 6 -0.000023819 0.000267031 -0.000240300 26 6 0.000062098 0.000034632 -0.000032892 27 6 0.000022615 0.000074621 -0.000186575 28 6 -0.000111856 -0.000047117 0.000081948 29 6 -0.000054028 -0.000042199 0.000096664 30 6 0.000027440 0.000043910 -0.000121833 31 6 0.000054557 0.000005474 0.000022789 32 1 -0.000013351 0.000001137 0.000025910 33 1 0.000028499 -0.000019815 -0.000010088 34 1 0.000003629 -0.000002774 -0.000006183 35 1 0.000009868 0.000019261 0.000020878 36 1 0.000038381 -0.000027219 0.000004537 37 1 0.000002973 0.000007099 -0.000019332 38 1 -0.000035884 -0.000018477 -0.000052358 39 1 0.000036654 0.000028289 0.000029039 40 1 -0.000017924 -0.000002645 -0.000005321 41 1 -0.000020804 0.000001854 -0.000006725 42 1 -0.000003161 -0.000021332 0.000021827 43 1 0.000037345 -0.000005162 -0.000012300 44 1 0.000008004 0.000020490 -0.000024280 45 1 -0.000013145 -0.000012703 0.000027568 46 1 0.000001782 -0.000006832 0.000028017 47 1 0.000022049 0.000000310 0.000003586 48 1 0.000007881 0.000015475 -0.000026835 ------------------------------------------------------------------- Cartesian Forces: Max 0.000331005 RMS 0.000075409 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000314254 RMS 0.000051092 Search for a local minimum. Step number 6 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 DE= -1.26D-05 DEPred=-1.36D-05 R= 9.28D-01 TightC=F SS= 1.41D+00 RLast= 4.10D-02 DXNew= 5.0454D-01 1.2308D-01 Trust test= 9.28D-01 RLast= 4.10D-02 DXMaxT set to 3.00D-01 ITU= 1 0 1 0 0 0 Eigenvalues --- 0.00312 0.00378 0.00618 0.00681 0.00928 Eigenvalues --- 0.01004 0.01097 0.01267 0.01485 0.01523 Eigenvalues --- 0.01579 0.01624 0.01707 0.01734 0.01788 Eigenvalues --- 0.02000 0.02091 0.02103 0.02149 0.02154 Eigenvalues --- 0.02179 0.02184 0.02187 0.02192 0.02204 Eigenvalues --- 0.02208 0.02215 0.02236 0.02240 0.02271 Eigenvalues --- 0.02276 0.02287 0.02352 0.02408 0.02495 Eigenvalues --- 0.02560 0.02584 0.02689 0.03946 0.04833 Eigenvalues --- 0.05016 0.05448 0.05585 0.05653 0.05721 Eigenvalues --- 0.06008 0.06557 0.07452 0.09139 0.12610 Eigenvalues --- 0.14304 0.15898 0.15999 0.15999 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16003 0.16005 0.16041 0.16148 0.16832 Eigenvalues --- 0.17250 0.18645 0.19888 0.21827 0.22240 Eigenvalues --- 0.22509 0.22550 0.23270 0.23544 0.23784 Eigenvalues --- 0.24053 0.24499 0.24603 0.24828 0.24988 Eigenvalues --- 0.25000 0.25000 0.25000 0.25153 0.26406 Eigenvalues --- 0.27790 0.28186 0.28903 0.29175 0.29660 Eigenvalues --- 0.30307 0.31847 0.32782 0.33353 0.34257 Eigenvalues --- 0.34456 0.34567 0.34597 0.34837 0.35241 Eigenvalues --- 0.35354 0.35471 0.35481 0.35493 0.35544 Eigenvalues --- 0.35616 0.35699 0.35842 0.35993 0.36061 Eigenvalues --- 0.36426 0.38847 0.39745 0.41880 0.42485 Eigenvalues --- 0.42952 0.43614 0.44619 0.45637 0.46307 Eigenvalues --- 0.46641 0.46955 0.47194 0.47481 0.47575 Eigenvalues --- 0.47907 0.48109 0.48320 0.49330 0.52167 Eigenvalues --- 0.52819 0.53452 0.54914 0.56662 0.60242 Eigenvalues --- 0.61993 0.65303 1.29272 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 6 5 4 3 2 1 RFO step: Lambda=-4.05903668D-06. DidBck=T Rises=F RFO-DIIS coefs: 0.58566 0.23996 0.13889 0.00584 -0.02376 RFO-DIIS coefs: 0.05341 Iteration 1 RMS(Cart)= 0.00507354 RMS(Int)= 0.00000314 Iteration 2 RMS(Cart)= 0.00000851 RMS(Int)= 0.00000022 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000022 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29759 0.00003 0.00028 -0.00006 0.00021 3.29780 R2 3.24185 0.00009 0.00000 0.00032 0.00032 3.24218 R3 2.55444 0.00008 0.00008 0.00014 0.00022 2.55466 R4 2.53252 -0.00015 -0.00012 -0.00023 -0.00035 2.53216 R5 2.65873 0.00004 -0.00021 0.00017 -0.00005 2.65868 R6 1.83931 -0.00000 -0.00002 0.00003 0.00001 1.83932 R7 2.54895 0.00020 -0.00007 0.00033 0.00027 2.54922 R8 2.74155 -0.00015 -0.00018 -0.00011 -0.00029 2.74126 R9 2.53546 -0.00003 0.00014 -0.00007 0.00007 2.53553 R10 2.44906 -0.00010 -0.00008 -0.00018 -0.00026 2.44881 R11 2.60880 0.00001 0.00009 -0.00014 -0.00005 2.60875 R12 2.49835 -0.00005 -0.00002 -0.00001 -0.00003 2.49831 R13 2.49901 0.00001 -0.00014 -0.00001 -0.00015 2.49886 R14 2.56135 0.00003 0.00007 -0.00013 -0.00006 2.56129 R15 2.18822 -0.00006 0.00002 -0.00008 -0.00007 2.18815 R16 2.93921 0.00017 0.00011 0.00043 0.00054 2.93975 R17 2.92467 -0.00003 -0.00009 0.00005 -0.00004 2.92463 R18 2.89462 0.00002 0.00031 -0.00036 -0.00005 2.89457 R19 2.89242 0.00012 0.00012 0.00013 0.00024 2.89267 R20 2.84843 0.00004 -0.00006 0.00013 0.00006 2.84849 R21 2.06942 0.00003 -0.00011 0.00024 0.00013 2.06955 R22 2.06500 0.00002 0.00003 0.00002 0.00005 2.06506 R23 2.05972 -0.00001 -0.00005 0.00006 0.00001 2.05973 R24 2.63330 0.00000 0.00009 -0.00018 -0.00009 2.63320 R25 2.63701 0.00001 0.00014 -0.00016 -0.00002 2.63699 R26 2.06067 -0.00000 0.00005 -0.00009 -0.00004 2.06063 R27 2.06437 -0.00003 -0.00007 0.00004 -0.00003 2.06434 R28 2.06368 -0.00001 -0.00002 0.00001 -0.00001 2.06367 R29 2.61524 -0.00005 -0.00002 -0.00008 -0.00010 2.61514 R30 2.63059 -0.00001 -0.00009 0.00005 -0.00004 2.63055 R31 2.04778 0.00001 -0.00002 0.00005 0.00003 2.04782 R32 2.58578 -0.00004 -0.00004 -0.00003 -0.00007 2.58570 R33 2.78727 0.00005 0.00002 0.00007 0.00009 2.78736 R34 2.62032 0.00007 0.00002 0.00010 0.00012 2.62045 R35 2.04589 0.00001 0.00002 -0.00002 0.00000 2.04589 R36 2.61803 0.00002 0.00005 -0.00001 0.00004 2.61807 R37 2.04689 0.00001 0.00003 -0.00001 0.00002 2.04691 R38 2.04310 0.00002 -0.00001 0.00007 0.00006 2.04316 R39 2.04063 0.00001 0.00002 -0.00002 0.00001 2.04064 R40 2.64788 -0.00002 0.00003 -0.00014 -0.00011 2.64777 R41 2.64670 0.00011 0.00014 -0.00002 0.00011 2.64681 R42 2.04171 0.00003 -0.00002 0.00008 0.00006 2.04177 R43 2.61891 -0.00008 -0.00002 -0.00010 -0.00012 2.61879 R44 2.04950 0.00003 -0.00002 0.00012 0.00010 2.04960 R45 2.62084 -0.00006 -0.00008 0.00001 -0.00008 2.62076 R46 2.04778 -0.00002 -0.00003 0.00003 -0.00000 2.04778 R47 2.64561 0.00008 0.00007 -0.00001 0.00006 2.64567 R48 2.04863 0.00002 0.00001 0.00004 0.00005 2.04868 R49 2.64390 -0.00000 0.00005 -0.00010 -0.00004 2.64385 R50 2.04877 0.00003 0.00002 0.00004 0.00007 2.04884 R51 2.71770 -0.00002 -0.00008 0.00010 0.00002 2.71773 A1 1.56066 0.00003 -0.00006 0.00009 0.00003 1.56068 A2 1.87634 0.00004 -0.00002 0.00035 0.00033 1.87667 A3 2.09751 -0.00004 -0.00022 0.00019 -0.00003 2.09748 A4 1.91303 0.00002 0.00008 -0.00016 -0.00008 1.91296 A5 2.26405 0.00002 0.00013 -0.00006 0.00007 2.26412 A6 1.95030 0.00010 0.00002 0.00033 0.00035 1.95064 A7 1.79256 0.00012 -0.00020 0.00069 0.00049 1.79304 A8 1.79092 0.00031 -0.00016 0.00109 0.00092 1.79184 A9 1.87098 0.00012 -0.00026 0.00112 0.00085 1.87183 A10 1.90170 -0.00002 -0.00022 0.00023 0.00001 1.90171 A11 1.92969 -0.00007 -0.00006 -0.00010 -0.00016 1.92953 A12 1.92157 -0.00011 -0.00020 -0.00017 -0.00038 1.92120 A13 1.91070 0.00002 0.00052 -0.00073 -0.00021 1.91049 A14 1.92838 0.00006 0.00020 -0.00030 -0.00010 1.92828 A15 1.94005 0.00011 0.00015 0.00019 0.00035 1.94040 A16 1.94857 -0.00005 -0.00036 0.00029 -0.00007 1.94849 A17 1.85814 -0.00003 0.00004 -0.00032 -0.00027 1.85787 A18 1.92069 -0.00002 -0.00012 0.00010 -0.00002 1.92067 A19 1.91182 -0.00000 0.00033 -0.00006 0.00027 1.91209 A20 1.88245 0.00000 -0.00004 -0.00024 -0.00027 1.88218 A21 1.92801 -0.00010 -0.00020 0.00008 -0.00012 1.92789 A22 1.89925 0.00003 -0.00012 0.00030 0.00018 1.89943 A23 1.87785 0.00005 0.00024 -0.00010 0.00014 1.87799 A24 1.89365 -0.00000 0.00001 -0.00033 -0.00033 1.89332 A25 1.95293 0.00004 0.00007 -0.00002 0.00005 1.95298 A26 1.91155 -0.00001 0.00000 0.00009 0.00009 1.91164 A27 2.13276 -0.00001 0.00042 -0.00045 -0.00004 2.13272 A28 2.11513 -0.00001 -0.00027 0.00023 -0.00004 2.11509 A29 2.03530 0.00002 -0.00015 0.00023 0.00008 2.03537 A30 1.91714 -0.00005 -0.00001 -0.00051 -0.00051 1.91662 A31 1.92891 0.00005 0.00010 0.00012 0.00023 1.92914 A32 1.91889 0.00001 -0.00004 0.00013 0.00010 1.91898 A33 1.90322 0.00001 0.00001 0.00017 0.00018 1.90341 A34 1.89934 0.00000 -0.00003 0.00003 -0.00000 1.89934 A35 1.89591 -0.00003 -0.00004 0.00005 0.00001 1.89592 A36 1.98895 -0.00007 -0.00002 -0.00020 -0.00022 1.98873 A37 2.11358 0.00007 -0.00003 0.00032 0.00030 2.11388 A38 2.18065 0.00000 0.00004 -0.00012 -0.00008 2.18057 A39 2.07461 -0.00001 0.00024 -0.00031 -0.00008 2.07454 A40 2.04848 0.00002 -0.00030 0.00041 0.00011 2.04859 A41 2.16006 -0.00001 0.00006 -0.00010 -0.00003 2.16002 A42 2.12738 -0.00001 0.00007 -0.00014 -0.00007 2.12731 A43 2.06287 -0.00004 -0.00013 -0.00025 -0.00038 2.06249 A44 2.09290 0.00005 0.00005 0.00040 0.00045 2.09335 A45 2.00342 -0.00001 -0.00002 -0.00006 -0.00008 2.00334 A46 2.07573 0.00002 0.00002 -0.00009 -0.00007 2.07565 A47 2.20401 -0.00001 -0.00001 0.00016 0.00015 2.20416 A48 2.04224 0.00001 0.00004 0.00005 0.00009 2.04233 A49 2.11475 0.00001 0.00002 0.00006 0.00008 2.11483 A50 2.12620 -0.00002 -0.00006 -0.00011 -0.00017 2.12603 A51 2.06712 0.00001 0.00004 0.00006 0.00010 2.06722 A52 2.12482 0.00001 0.00005 0.00007 0.00012 2.12494 A53 2.09125 -0.00002 -0.00010 -0.00013 -0.00022 2.09102 A54 1.92598 -0.00020 0.00004 -0.00054 -0.00050 1.92548 A55 2.13925 0.00009 -0.00009 0.00029 0.00020 2.13945 A56 2.21794 0.00011 0.00005 0.00025 0.00030 2.21824 A57 1.92143 -0.00004 0.00007 -0.00015 -0.00008 1.92135 A58 2.10992 0.00006 0.00004 0.00025 0.00029 2.11021 A59 2.25179 -0.00001 -0.00011 -0.00010 -0.00021 2.25159 A60 2.06679 0.00000 0.00006 -0.00002 0.00004 2.06683 A61 2.08212 0.00002 0.00002 0.00011 0.00012 2.08224 A62 2.13428 -0.00002 -0.00008 -0.00009 -0.00017 2.13411 A63 2.11848 -0.00003 -0.00008 0.00011 0.00003 2.11851 A64 2.08477 0.00001 0.00001 -0.00011 -0.00011 2.08467 A65 2.07993 0.00002 0.00007 0.00000 0.00007 2.08001 A66 2.00210 -0.00026 0.00024 -0.00108 -0.00084 2.00125 A67 2.12440 0.00012 -0.00013 0.00052 0.00039 2.12479 A68 2.15667 0.00015 -0.00010 0.00056 0.00046 2.15713 A69 2.10629 -0.00001 -0.00004 0.00001 -0.00003 2.10626 A70 2.09961 -0.00001 0.00001 -0.00012 -0.00011 2.09950 A71 2.07721 0.00002 0.00003 0.00011 0.00014 2.07735 A72 2.10546 -0.00003 -0.00003 -0.00013 -0.00016 2.10529 A73 2.07650 -0.00001 -0.00002 -0.00020 -0.00023 2.07627 A74 2.10122 0.00004 0.00006 0.00033 0.00039 2.10161 A75 2.08700 0.00002 -0.00004 0.00015 0.00011 2.08711 A76 2.10296 0.00000 0.00001 0.00011 0.00011 2.10307 A77 2.09321 -0.00002 0.00003 -0.00026 -0.00023 2.09299 A78 2.08762 0.00002 -0.00005 0.00024 0.00020 2.08782 A79 2.10327 -0.00000 0.00003 0.00001 0.00004 2.10331 A80 2.09230 -0.00002 0.00001 -0.00025 -0.00023 2.09206 A81 2.10004 -0.00001 0.00009 -0.00027 -0.00018 2.09986 A82 2.09100 -0.00001 -0.00007 0.00009 0.00002 2.09101 A83 2.09214 0.00002 -0.00002 0.00019 0.00016 2.09231 A84 3.14091 0.00004 0.00027 0.00137 0.00164 3.14256 A85 3.14155 -0.00000 -0.00001 -0.00004 -0.00005 3.14149 D1 0.00588 0.00002 0.00037 0.00016 0.00054 0.00642 D2 -3.13677 -0.00001 0.00000 -0.00017 -0.00017 -3.13694 D3 -0.00605 -0.00001 -0.00054 0.00026 -0.00027 -0.00633 D4 3.12588 0.00000 -0.00012 0.00019 0.00006 3.12594 D5 -2.89207 0.00001 0.00197 -0.00249 -0.00053 -2.89259 D6 -0.81298 -0.00007 0.00146 -0.00194 -0.00048 -0.81347 D7 1.30953 -0.00005 0.00153 -0.00223 -0.00070 1.30883 D8 3.02819 0.00002 0.00058 -0.00021 0.00037 3.02856 D9 0.01384 0.00003 0.00072 -0.00004 0.00068 0.01451 D10 -1.02229 0.00003 -0.00011 0.00047 0.00036 -1.02192 D11 1.05484 -0.00001 -0.00030 0.00030 0.00000 1.05484 D12 3.12453 0.00002 -0.00023 0.00052 0.00029 3.12481 D13 1.96326 0.00002 -0.00029 0.00027 -0.00002 1.96324 D14 -2.24280 -0.00003 -0.00048 0.00009 -0.00039 -2.24319 D15 -0.17311 0.00000 -0.00041 0.00031 -0.00010 -0.17321 D16 -0.01965 -0.00004 -0.00083 0.00008 -0.00075 -0.02040 D17 3.12826 -0.00001 -0.00008 -0.00037 -0.00044 3.12782 D18 -3.01814 -0.00002 -0.00064 0.00024 -0.00039 -3.01853 D19 0.12978 0.00001 0.00012 -0.00020 -0.00009 0.12969 D20 -0.00390 -0.00001 -0.00010 -0.00054 -0.00063 -0.00454 D21 3.13880 0.00001 0.00030 -0.00019 0.00010 3.13890 D22 -0.00098 0.00001 -0.00034 0.00076 0.00042 -0.00055 D23 -3.13452 -0.00000 0.00005 0.00003 0.00008 -3.13444 D24 -0.00396 -0.00002 -0.00040 0.00000 -0.00040 -0.00436 D25 3.13215 -0.00001 -0.00016 -0.00011 -0.00027 3.13188 D26 0.01589 0.00003 0.00053 -0.00006 0.00047 0.01636 D27 -3.13238 -0.00000 -0.00026 0.00041 0.00015 -3.13224 D28 -0.00731 -0.00000 -0.00007 0.00004 -0.00003 -0.00734 D29 3.13988 -0.00001 -0.00032 0.00015 -0.00017 3.13971 D30 -0.92584 0.00002 0.00458 0.00026 0.00484 -0.92101 D31 1.22615 0.00003 0.00428 0.00074 0.00502 1.23117 D32 -3.00681 -0.00001 0.00407 0.00042 0.00449 -3.00232 D33 -2.99208 0.00004 0.00511 -0.00058 0.00453 -2.98755 D34 -0.84008 0.00005 0.00481 -0.00010 0.00471 -0.83537 D35 1.21014 0.00000 0.00460 -0.00041 0.00418 1.21432 D36 1.16792 0.00003 0.00465 0.00038 0.00503 1.17295 D37 -2.96327 0.00003 0.00435 0.00086 0.00521 -2.95805 D38 -0.91304 -0.00001 0.00414 0.00055 0.00468 -0.90836 D39 1.29165 -0.00007 -0.00077 -0.00046 -0.00123 1.29041 D40 -0.78887 -0.00005 -0.00050 -0.00067 -0.00118 -0.79005 D41 -2.89981 -0.00005 -0.00056 -0.00055 -0.00111 -2.90091 D42 -2.94429 0.00000 -0.00133 0.00092 -0.00041 -2.94469 D43 1.25838 0.00002 -0.00107 0.00071 -0.00035 1.25803 D44 -0.85255 0.00002 -0.00112 0.00084 -0.00028 -0.85283 D45 -0.83166 -0.00001 -0.00068 -0.00030 -0.00098 -0.83264 D46 -2.91218 0.00001 -0.00042 -0.00051 -0.00093 -2.91311 D47 1.26007 0.00001 -0.00047 -0.00038 -0.00085 1.25922 D48 -3.04177 0.00005 0.00022 -0.00010 0.00012 -3.04166 D49 0.10133 0.00005 -0.00026 0.00057 0.00031 0.10164 D50 1.18400 -0.00007 0.00025 -0.00096 -0.00071 1.18329 D51 -1.95609 -0.00007 -0.00022 -0.00030 -0.00052 -1.95661 D52 -0.93508 0.00002 0.00004 -0.00007 -0.00004 -0.93512 D53 2.20802 0.00002 -0.00044 0.00059 0.00015 2.20817 D54 1.10775 -0.00001 -0.00053 0.00047 -0.00006 1.10770 D55 -0.99301 -0.00001 -0.00060 0.00050 -0.00010 -0.99310 D56 -3.08580 -0.00002 -0.00060 0.00028 -0.00032 -3.08612 D57 -1.06013 0.00000 -0.00009 -0.00011 -0.00020 -1.06033 D58 3.12230 -0.00001 -0.00016 -0.00008 -0.00024 3.12206 D59 1.02950 -0.00001 -0.00016 -0.00030 -0.00046 1.02904 D60 -3.12686 0.00002 -0.00018 0.00016 -0.00002 -3.12688 D61 1.05557 0.00001 -0.00025 0.00019 -0.00006 1.05551 D62 -1.03723 -0.00000 -0.00025 -0.00004 -0.00028 -1.03751 D63 1.86424 -0.00005 0.00022 -0.00149 -0.00127 1.86297 D64 -1.27853 -0.00008 -0.00020 -0.00186 -0.00206 -1.28059 D65 -2.25600 0.00003 0.00008 -0.00097 -0.00089 -2.25688 D66 0.88441 0.00000 -0.00034 -0.00134 -0.00168 0.88274 D67 -0.17128 0.00001 0.00039 -0.00113 -0.00074 -0.17202 D68 2.96913 -0.00001 -0.00003 -0.00150 -0.00153 2.96761 D69 0.00750 0.00001 0.00008 0.00018 0.00026 0.00776 D70 3.14050 0.00001 -0.00017 0.00049 0.00032 3.14082 D71 -3.13554 0.00001 0.00054 -0.00046 0.00008 -3.13546 D72 -0.00254 0.00001 0.00029 -0.00015 0.00014 -0.00240 D73 3.14059 -0.00001 0.00016 -0.00069 -0.00054 3.14005 D74 0.00804 -0.00001 0.00022 -0.00080 -0.00058 0.00746 D75 0.00043 -0.00001 -0.00029 -0.00006 -0.00036 0.00007 D76 -3.13212 -0.00001 -0.00023 -0.00017 -0.00040 -3.13252 D77 3.13600 -0.00000 -0.00034 0.00052 0.00017 3.13617 D78 -0.00383 -0.00000 -0.00025 0.00041 0.00016 -0.00367 D79 0.00287 0.00000 -0.00010 0.00022 0.00012 0.00299 D80 -3.13695 0.00000 -0.00000 0.00011 0.00011 -3.13685 D81 0.00117 0.00001 0.00012 0.00019 0.00031 0.00148 D82 -3.13981 0.00000 0.00014 -0.00017 -0.00002 -3.13983 D83 3.13356 0.00001 0.00006 0.00029 0.00035 3.13392 D84 -0.00741 0.00000 0.00008 -0.00006 0.00002 -0.00740 D85 0.00535 0.00001 0.00062 -0.00063 -0.00001 0.00533 D86 -3.12557 -0.00001 0.00016 -0.00055 -0.00039 -3.12596 D87 3.13821 0.00001 0.00019 0.00016 0.00035 3.13856 D88 0.00728 -0.00000 -0.00027 0.00024 -0.00002 0.00726 D89 -2.95235 -0.00001 -0.00003 -0.00019 -0.00023 -2.95258 D90 0.18900 0.00000 0.00001 0.00012 0.00013 0.18914 D91 0.19831 -0.00001 0.00041 -0.00102 -0.00061 0.19770 D92 -2.94353 -0.00000 0.00045 -0.00070 -0.00025 -2.94377 D93 3.14070 0.00001 -0.00004 0.00024 0.00021 3.14091 D94 -0.00111 -0.00001 -0.00009 -0.00008 -0.00017 -0.00128 D95 -0.00267 0.00001 -0.00013 0.00035 0.00022 -0.00245 D96 3.13870 -0.00001 -0.00019 0.00003 -0.00016 3.13855 D97 3.14055 -0.00001 0.00002 -0.00044 -0.00042 3.14013 D98 -0.00082 0.00000 0.00008 -0.00011 -0.00004 -0.00086 D99 -0.00164 -0.00001 0.00000 -0.00009 -0.00009 -0.00173 D100 3.14017 0.00001 0.00006 0.00023 0.00029 3.14046 D101 -3.13334 0.00001 0.00003 0.00025 0.00027 -3.13306 D102 0.02184 0.00000 0.00002 0.00030 0.00032 0.02216 D103 0.00849 -0.00000 -0.00002 -0.00007 -0.00009 0.00841 D104 -3.11951 -0.00000 -0.00003 -0.00001 -0.00004 -3.11955 D105 3.13505 -0.00001 -0.00003 -0.00026 -0.00029 3.13477 D106 -0.00385 -0.00000 -0.00001 -0.00029 -0.00031 -0.00416 D107 -0.00677 0.00000 0.00002 0.00005 0.00007 -0.00671 D108 3.13750 0.00000 0.00003 0.00002 0.00005 3.13755 D109 -0.00462 0.00000 0.00001 0.00007 0.00008 -0.00454 D110 -3.13931 -0.00000 0.00001 -0.00000 0.00000 -3.13931 D111 3.12356 0.00000 0.00002 0.00001 0.00003 3.12359 D112 -0.01114 0.00000 0.00002 -0.00006 -0.00004 -0.01118 D113 0.00122 -0.00000 -0.00001 -0.00003 -0.00004 0.00118 D114 -3.13885 0.00000 0.00001 0.00003 0.00004 -3.13881 D115 3.14009 -0.00000 -0.00003 0.00000 -0.00002 3.14007 D116 0.00002 0.00000 -0.00001 0.00006 0.00005 0.00007 D117 -0.00106 -0.00000 -0.00000 -0.00005 -0.00005 -0.00111 D118 -3.13925 -0.00000 -0.00001 -0.00015 -0.00016 -3.13940 D119 3.13368 0.00000 0.00000 0.00002 0.00002 3.13370 D120 -0.00451 -0.00000 -0.00001 -0.00007 -0.00008 -0.00459 D121 0.00275 0.00000 0.00000 0.00003 0.00003 0.00278 D122 3.14093 0.00000 0.00001 0.00013 0.00014 3.14107 D123 -3.14036 -0.00000 -0.00001 -0.00003 -0.00004 -3.14040 D124 -0.00217 0.00000 -0.00000 0.00007 0.00006 -0.00211 Item Value Threshold Converged? Maximum Force 0.000314 0.000002 NO RMS Force 0.000051 0.000001 NO Maximum Displacement 0.023089 0.000006 NO RMS Displacement 0.005073 0.000004 NO Predicted change in Energy=-1.984919D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.752673 -1.558717 2.611089 2 9 0 -3.550062 -0.917340 1.744907 3 9 0 -6.944119 -0.983535 -1.475424 4 8 0 -0.786110 0.299057 -1.230894 5 7 0 -2.194647 2.004218 0.777716 6 7 0 1.567460 -1.040214 0.238819 7 7 0 -1.986027 2.740995 -0.332871 8 7 0 -3.818218 3.468768 0.759706 9 7 0 8.691210 0.794644 -1.724310 10 6 0 -1.505896 -0.183125 -0.122375 11 6 0 -0.868587 -1.542310 0.285661 12 6 0 -1.380612 0.832287 1.038859 13 6 0 -2.977315 -0.399029 -0.489170 14 6 0 -0.781815 -2.493597 -0.910444 15 6 0 0.496464 -1.354976 0.896941 16 6 0 -3.933241 -0.760628 0.457987 17 6 0 -3.425327 -0.242705 -1.801452 18 6 0 2.665882 -0.935720 1.068461 19 6 0 -5.270062 -0.962990 0.162928 20 6 0 -4.758587 -0.436981 -2.151321 21 6 0 -3.296240 2.440720 1.407189 22 6 0 2.411228 -1.179004 2.390655 23 6 0 -5.656162 -0.793819 -1.158130 24 6 0 3.970462 -0.574133 0.482822 25 6 0 -2.983285 3.608253 -0.298818 26 6 0 5.155153 -0.670444 1.224729 27 6 0 4.029386 -0.124621 -0.842408 28 6 0 6.371842 -0.317284 0.663127 29 6 0 5.241827 0.229535 -1.415039 30 6 0 6.416552 0.135055 -0.661062 31 6 0 7.676947 0.500261 -1.249562 32 1 0 -1.522448 -1.974125 1.050758 33 1 0 -0.335042 1.139799 1.118784 34 1 0 -1.709021 0.407577 1.987430 35 1 0 -0.119708 -2.074513 -1.668759 36 1 0 -1.770537 -2.650615 -1.347605 37 1 0 -0.384524 -3.459188 -0.590509 38 1 0 -1.021567 1.236168 -1.348145 39 1 0 -2.701251 0.029886 -2.560216 40 1 0 -5.978431 -1.239284 0.933632 41 1 0 -5.103660 -0.316603 -3.170980 42 1 0 -3.664395 1.988388 2.317592 43 1 0 3.089550 -1.148299 3.230319 44 1 0 -3.104687 4.365048 -1.060334 45 1 0 5.133100 -1.035705 2.245739 46 1 0 3.111520 -0.055072 -1.414210 47 1 0 7.286946 -0.394970 1.239192 48 1 0 5.284975 0.579704 -2.440224 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.435670 0.000000 3 F 8.733329 4.679160 0.000000 4 O 4.536520 4.239628 6.294912 0.000000 5 N 4.974179 3.362754 6.046553 2.987652 0.000000 6 N 2.561325 5.335956 8.682674 3.081070 4.869540 7 N 5.886842 4.488517 6.305572 2.865189 1.348987 8 N 7.042462 4.503385 5.881333 4.816974 2.186599 9 N 9.346355 12.838033 15.738088 9.503087 11.234994 10 C 3.803316 2.864337 5.660890 1.406914 2.463536 11 C 2.834849 3.116134 6.350255 2.386918 3.818169 12 C 3.569274 2.875102 6.369571 2.406148 1.450610 13 C 4.986912 2.363849 4.129150 2.416373 2.827219 14 C 3.953460 4.147127 6.369732 2.810982 5.007626 15 C 1.745123 4.157516 7.818463 2.984712 4.305865 16 C 5.218293 1.351868 3.585130 3.725544 3.281662 17 C 6.217563 3.612112 3.610682 2.753999 3.635292 18 C 2.535388 6.252670 9.941115 4.327581 5.687927 19 C 6.528531 2.337336 2.342453 4.862235 4.317460 20 C 7.369724 4.107538 2.352044 4.143611 4.594834 21 C 5.817093 3.384530 5.774254 4.224565 1.341744 22 C 1.715686 6.001870 10.124589 5.052055 5.826540 23 C 7.474306 3.588667 1.339963 4.991701 4.853720 24 C 3.981594 7.633409 11.096415 5.130718 6.689053 25 C 7.008746 4.997903 6.177146 4.080088 2.086576 26 C 4.700303 8.724237 12.400857 6.501432 7.834105 27 C 4.971933 8.048021 11.025256 4.849683 6.774610 28 C 6.075424 9.998725 13.503042 7.429904 8.876218 29 C 6.289678 9.412646 12.246325 6.031150 7.953541 30 C 6.756875 10.306775 13.432125 7.227029 8.928415 31 C 8.190823 11.705647 14.697900 8.465469 10.189215 32 H 2.789870 2.389530 6.062787 3.303859 4.043960 33 H 3.269876 3.867842 7.410693 2.536001 2.078864 34 H 3.211729 2.281152 6.429060 3.349799 2.061190 35 H 4.398203 4.975891 6.913769 2.503927 5.189090 36 H 4.819760 3.966684 5.437044 3.111797 5.134620 37 H 3.892972 4.683565 7.066839 3.833505 5.915859 38 H 5.160896 4.538486 6.326129 0.973327 2.546626 39 H 6.418384 4.489076 4.495079 2.346767 3.911065 40 H 6.944326 2.580463 2.607971 5.831969 4.986145 41 H 8.322968 5.190423 2.589788 4.773280 5.425934 42 H 5.672617 2.963832 5.828884 4.871357 2.128762 43 H 2.452118 6.807661 11.083578 6.084243 6.623924 44 H 7.965524 5.997613 6.597036 4.683714 3.127318 45 H 4.426642 8.698399 12.637603 6.993255 8.067968 46 H 4.901850 7.422951 10.098597 3.917975 6.099231 47 H 6.777398 10.861370 14.499613 8.470964 9.791306 48 H 7.115502 9.890114 12.366298 6.196718 8.266143 6 7 8 9 10 6 N 0.000000 7 N 5.220310 0.000000 8 N 7.043278 2.253953 0.000000 9 N 7.613698 10.942019 13.031004 0.000000 10 C 3.211009 2.970743 4.411488 10.368375 0.000000 11 C 2.487694 4.469671 5.834034 10.044454 1.555648 12 C 3.582939 2.427208 3.601511 10.444048 1.547650 13 C 4.647157 3.296489 4.150502 11.794275 1.531740 14 C 2.992026 5.402284 6.896299 10.060472 2.546297 15 C 1.295852 4.944914 6.473316 8.868241 2.534104 16 C 5.512160 4.083927 4.241704 12.905737 2.561704 17 C 5.452215 3.623643 4.526470 12.161107 2.550895 18 C 1.380491 6.092801 7.844641 6.862820 4.403206 19 C 6.838379 4.974958 4.701540 14.197467 3.854676 20 C 6.789369 4.592754 4.961174 13.512820 3.842013 21 C 6.094059 2.198780 1.322338 12.498592 3.525543 22 C 2.315514 6.489980 7.941523 7.763143 4.759302 23 C 7.361582 5.161962 5.022527 14.446137 4.320931 24 C 2.459917 6.865507 8.779821 5.387990 5.523554 25 C 6.527371 1.322051 1.355375 12.093066 4.072880 26 C 3.739022 8.066008 9.892963 4.831875 6.813350 27 C 2.840501 6.682557 8.778616 4.832743 5.582224 28 C 4.876962 8.955393 10.871101 3.509374 7.917940 29 C 4.224747 7.727897 9.864409 3.509023 6.882808 30 C 5.069984 8.803520 10.857382 2.596079 7.947113 31 C 6.474116 9.961640 12.041097 1.157919 9.276970 32 H 3.328508 4.935756 5.914419 10.940105 2.141073 33 H 3.024286 2.719721 4.205418 9.469718 2.159051 34 H 3.986110 3.302328 3.914959 11.049509 2.200333 35 H 2.748666 5.334497 7.092558 9.266468 2.808945 36 H 4.031421 5.490499 6.788270 11.020883 2.767622 37 H 3.217058 6.408857 7.849198 10.087098 3.494168 38 H 3.795185 2.055595 4.153167 9.730081 1.936875 39 H 5.215516 3.580883 4.908708 11.448658 2.723476 40 H 7.580426 5.778057 5.182907 15.046591 4.715314 41 H 7.526897 5.208014 5.606397 13.914962 4.717596 42 H 6.392654 3.226188 2.154575 13.054615 3.915102 43 H 3.358201 7.320138 8.668247 7.726705 5.769770 44 H 7.261791 2.101940 2.150579 12.342278 4.911393 45 H 4.091642 8.461363 10.130383 5.636631 7.100079 46 H 2.467211 5.913735 8.072461 5.652533 4.796433 47 H 5.842055 9.914317 11.767882 3.488479 8.900158 48 H 4.860178 7.872711 10.072456 3.487287 7.215973 11 12 13 14 15 11 C 0.000000 12 C 2.543263 0.000000 13 C 2.520752 2.529915 0.000000 14 C 1.530733 3.901261 3.063480 0.000000 15 C 1.507356 2.885771 3.860347 2.489397 0.000000 16 C 3.167463 3.064425 1.393432 3.848022 4.490903 17 C 3.547102 3.661124 1.395434 3.584490 4.888652 18 C 3.670586 4.415976 5.878769 4.269620 2.216206 19 C 4.441132 4.372424 2.449484 4.862021 5.826255 20 C 4.721518 4.816534 2.436620 4.645876 6.144118 21 C 4.797484 2.528310 3.429586 6.003435 5.390014 22 C 3.914100 4.500078 6.159396 4.777126 2.434845 23 C 5.056248 5.074574 2.789191 5.168158 6.510992 24 C 4.938891 5.560683 7.017624 5.311278 3.584673 25 C 5.598380 3.473316 4.011805 6.515606 6.178360 26 C 6.158526 6.708873 8.315537 6.567376 4.720107 27 C 5.222310 5.807144 7.020964 5.363239 4.125609 28 C 7.353026 7.846225 9.420256 7.641157 5.970892 29 C 6.585513 7.088133 8.294976 6.629806 5.511298 30 C 7.535456 8.010720 9.410608 7.667365 6.300398 31 C 8.919370 9.348074 10.719152 8.979356 7.720668 32 H 1.095158 2.810018 2.639875 2.159792 2.117312 33 H 2.858754 1.092780 3.454723 4.185563 2.639038 34 H 2.721105 1.089963 2.897021 4.204070 3.026537 35 H 2.159587 4.167800 3.516332 1.090440 2.734999 36 H 2.170118 4.240030 2.694970 1.092399 3.443249 37 H 2.162500 4.697210 4.012157 1.092046 2.723298 38 H 3.226867 2.447411 2.690104 3.763005 3.749515 39 H 3.732221 3.916794 2.132936 3.574066 4.908682 40 H 5.159670 5.044047 3.425944 5.654975 6.476032 41 H 5.602371 5.736180 3.423484 5.341130 6.999113 42 H 4.940761 2.861362 3.748300 6.230383 5.523502 43 H 4.949052 5.357945 7.155618 5.826081 3.494491 44 H 6.458230 4.456394 4.799884 7.242873 7.036895 45 H 6.333941 6.882907 8.582769 6.860988 4.839379 46 H 4.576318 5.194632 6.168299 4.621497 3.724203 47 H 8.290858 8.756304 10.408761 8.609882 6.866542 48 H 7.056892 7.523156 8.545758 6.970749 6.148943 16 17 18 19 20 16 C 0.000000 17 C 2.373033 0.000000 18 C 6.629612 6.769010 0.000000 19 C 1.383872 2.789381 7.987487 0.000000 20 C 2.755799 1.392025 8.107927 2.427764 0.000000 21 C 3.399321 4.184831 6.860173 4.126669 4.804437 22 C 6.645490 7.246778 1.368296 8.000728 8.519765 23 C 2.362497 2.386256 8.615931 1.386681 1.385425 24 C 7.905942 7.747610 1.475008 9.254233 9.118872 25 C 4.534566 4.157305 7.377684 5.132136 4.790343 26 C 9.121125 9.108533 2.508238 10.483230 10.475422 27 C 8.093142 7.517078 2.483635 9.391128 8.890405 28 C 10.316655 10.102685 3.779008 11.670521 11.481372 29 C 9.416502 8.688607 3.763122 10.696350 10.049609 30 C 10.448575 9.914927 4.266770 11.766971 11.288571 31 C 11.802628 11.140784 5.704914 13.105772 12.503364 32 H 2.763308 3.841076 4.315172 3.981864 4.805072 33 H 4.122536 4.470901 3.649090 5.448835 5.722549 34 H 2.941267 4.210012 4.667841 4.229453 5.209836 35 H 4.559865 3.781566 4.068014 5.578235 4.943033 36 H 3.392565 2.956744 5.334797 4.168508 3.804547 37 H 4.579842 4.588968 4.292441 5.537793 5.540965 38 H 3.965747 2.858429 4.914709 5.016906 4.172510 39 H 3.354439 1.083658 6.550253 3.872997 2.148905 40 H 2.153637 3.871976 8.650692 1.082640 3.413011 41 H 3.838807 2.167456 8.872539 3.400066 1.083176 42 H 3.329790 4.690571 7.084006 3.991413 5.201044 43 H 7.560140 8.281452 2.213214 8.906534 9.542604 44 H 5.409654 4.677976 8.119691 5.879899 5.194721 45 H 9.245013 9.500278 2.735534 10.609862 10.841499 46 H 7.323358 6.550994 2.671663 8.576863 7.913771 47 H 11.253292 11.136494 4.655726 12.615840 12.513681 48 H 9.755594 8.772329 4.633252 10.980215 10.099023 21 22 23 24 25 21 C 0.000000 22 C 6.829700 0.000000 23 C 4.755242 8.821850 0.000000 24 C 7.921411 2.537106 9.767952 0.000000 25 C 2.090821 7.697523 5.221199 8.152172 0.000000 26 C 9.007700 3.024424 11.071485 1.401140 9.320011 27 C 8.081240 3.766013 9.713771 1.400632 7.962875 28 C 10.081271 4.406062 12.174439 2.421798 10.190858 29 C 9.260285 4.947684 10.948946 2.421596 8.961816 30 C 10.194708 5.204070 12.118594 2.791912 10.027525 31 C 11.455764 6.618074 13.396074 4.230071 11.144688 32 H 4.771187 4.230999 4.833208 5.696893 5.926072 33 H 3.247193 3.812677 6.102256 4.677540 3.887936 34 H 2.643787 4.433541 5.188239 5.956856 4.134610 35 H 6.319741 4.866869 5.705545 4.859006 6.509273 36 H 5.986513 5.798913 4.310647 6.373485 6.460970 37 H 6.875884 4.680043 5.934354 5.333056 7.535738 38 H 3.770537 5.621011 5.063243 5.616937 3.252109 39 H 4.680431 7.218725 3.372809 7.357763 4.242425 40 H 4.578300 8.515452 2.162814 9.981289 5.829961 41 H 5.641739 9.388773 2.141158 9.785514 5.305638 42 H 1.081192 6.852073 4.877341 8.259778 3.151741 43 H 7.548720 1.079861 9.791406 2.941839 8.482860 44 H 3.135028 8.548167 5.756170 8.765533 1.080456 45 H 9.156553 2.729491 11.316051 2.161632 9.691069 46 H 7.432943 4.028725 8.802475 2.146145 7.197964 47 H 10.957791 5.070818 13.169293 3.406355 11.129641 48 H 9.586616 5.889726 11.101298 3.406388 9.062111 26 27 28 29 30 26 C 0.000000 27 C 2.416264 0.000000 28 C 1.385804 2.791211 0.000000 29 C 2.790314 1.386847 2.427905 0.000000 30 C 2.407522 2.408086 1.400031 1.399067 0.000000 31 C 3.721842 3.723030 2.455617 2.455705 1.438160 32 H 6.805895 6.150415 8.075593 7.529389 8.390869 33 H 5.781907 4.949067 6.878446 6.192763 7.054175 34 H 6.990045 6.420322 8.220679 7.740981 8.550656 35 H 6.178013 4.658317 7.117990 5.841153 6.972829 36 H 7.648736 6.346257 8.705505 7.581099 8.675236 37 H 6.462213 5.537634 7.555902 6.778079 7.692736 38 H 6.957494 5.255439 7.817988 6.344122 7.550506 39 H 8.748677 6.948108 9.634910 8.027688 9.314085 40 H 11.151906 10.225126 12.387595 11.557157 12.572488 41 H 11.166499 9.427175 12.099071 10.507649 11.799109 42 H 9.276215 8.581647 10.429738 9.815645 10.673927 43 H 2.918467 4.303292 4.249059 5.301894 5.278142 44 H 9.939952 8.432059 10.709769 9.321619 10.426229 45 H 1.084603 3.403662 2.134308 3.874784 3.386358 46 H 3.393983 1.083639 3.874763 2.149235 3.395088 47 H 2.149566 3.875287 1.084113 3.408440 2.156265 48 H 3.874481 2.150719 3.408321 1.084197 2.154900 31 32 33 34 35 31 C 0.000000 32 H 9.800149 0.000000 33 H 8.379143 3.333329 0.000000 34 H 9.928903 2.566061 1.782839 0.000000 35 H 8.221497 3.061622 4.260113 4.696212 0.000000 36 H 9.959547 2.504263 4.744571 4.525349 1.777715 37 H 9.005493 2.488783 4.906609 4.832384 1.774845 38 H 8.730144 4.038762 2.562488 3.505028 3.446266 39 H 10.471201 4.294738 4.512859 4.669932 3.447833 40 H 13.937780 4.517686 6.127165 4.695796 6.464880 41 H 12.950020 5.778886 6.577453 6.217492 5.494241 42 H 11.981867 4.679136 3.638933 2.536031 6.705443 43 H 6.620521 5.167495 4.628370 5.195365 5.929434 44 H 11.454956 6.866244 4.777208 5.186359 7.123779 45 H 4.587753 6.826781 5.991947 6.997458 6.632829 46 H 4.602025 5.588603 4.441010 5.918008 3.818870 47 H 2.673469 8.951796 7.775906 9.062636 8.132378 48 H 2.673110 8.065359 6.675690 8.279477 6.070472 36 37 38 39 40 36 H 0.000000 37 H 1.774265 0.000000 38 H 3.958287 4.798562 0.000000 39 H 3.085731 4.628240 2.396992 0.000000 40 H 4.990217 6.208282 5.992068 4.955571 0.000000 41 H 4.458925 6.229359 4.732579 2.502929 4.297023 42 H 6.208117 6.992187 4.581267 5.343818 4.205707 43 H 6.843595 5.657573 6.599190 8.273560 9.354749 44 H 7.147168 8.296908 3.769896 4.605001 6.606273 45 H 7.948601 6.660462 7.480464 9.252554 11.190585 46 H 5.529534 4.948616 4.330597 5.925272 9.462659 47 H 9.685941 8.461010 8.853604 10.694862 13.295731 48 H 7.836391 7.202591 6.433977 8.006029 11.897728 41 42 43 44 45 41 H 0.000000 42 H 6.124450 0.000000 43 H 10.430582 7.502510 0.000000 44 H 5.510769 4.167993 9.336770 0.000000 45 H 11.603844 9.303022 2.271161 10.390351 0.000000 46 H 8.404987 8.000943 4.771507 7.635700 4.294608 47 H 13.152295 11.259450 4.706402 11.658972 2.462261 48 H 10.452804 10.232909 6.321467 9.306952 4.958917 46 47 48 46 H 0.000000 47 H 4.958857 0.000000 48 H 2.485871 4.300695 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2894761 0.0618329 0.0598573 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3108.2427124083 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : TetraHydroFuran, Eps= 7.425700 Eps(inf)= 1.974025 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-44069.chk" B after Tr= -0.000369 -0.000132 0.000819 Rot= 1.000000 0.000059 -0.000023 0.000015 Ang= 0.01 deg. ExpMin= 1.17D-01 ExpMax= 2.19D+04 ExpMxC= 3.30D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 1009 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 1009 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= 41470572. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 2056. Iteration 1 A*A^-1 deviation from orthogonality is 3.17D-15 for 1346 233. Iteration 1 A^-1*A deviation from unit magnitude is 3.66D-15 for 2056. Iteration 1 A^-1*A deviation from orthogonality is 2.43D-15 for 1538 404. Error on total polarization charges = 0.00945 SCF Done: E(RM062X) = -1794.88001210 A.U. after 8 cycles NFock= 8 Conv=0.81D-08 -V/T= 2.0070 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000006648 0.000007759 -0.000003366 2 9 -0.000024719 0.000003078 0.000005711 3 9 0.000011335 0.000002517 0.000003798 4 8 0.000080168 -0.000013824 0.000039367 5 7 -0.000003013 0.000013801 -0.000063181 6 7 -0.000022316 0.000038681 -0.000027859 7 7 0.000050868 -0.000011784 -0.000016086 8 7 -0.000036735 0.000005174 0.000026633 9 7 0.000046530 -0.000001864 0.000028481 10 6 -0.000049464 0.000027867 0.000002698 11 6 0.000006074 -0.000043376 0.000003565 12 6 0.000017789 0.000026449 0.000031010 13 6 0.000011136 -0.000014311 -0.000049077 14 6 -0.000006183 0.000000422 -0.000018867 15 6 -0.000013962 -0.000044586 0.000031278 16 6 -0.000061561 -0.000025551 0.000012977 17 6 -0.000012591 0.000000771 -0.000023595 18 6 -0.000002636 -0.000022846 0.000009427 19 6 0.000045711 -0.000000326 0.000047689 20 6 0.000001787 0.000004500 0.000000335 21 6 -0.000014945 0.000004942 0.000029395 22 6 0.000007596 0.000002627 -0.000009814 23 6 -0.000017583 0.000006828 -0.000031028 24 6 0.000011949 -0.000007248 0.000026504 25 6 0.000005529 -0.000035079 0.000039195 26 6 0.000033763 -0.000006995 0.000033669 27 6 0.000020493 0.000030292 -0.000083541 28 6 -0.000009771 -0.000022166 0.000052249 29 6 -0.000025626 0.000005674 -0.000030138 30 6 0.000034440 -0.000000596 0.000017632 31 6 -0.000106176 0.000012293 -0.000061409 32 1 0.000026668 0.000020014 -0.000021267 33 1 -0.000000396 0.000001646 0.000009127 34 1 0.000010883 0.000015084 -0.000014573 35 1 0.000001062 -0.000002988 -0.000006759 36 1 0.000005442 0.000008311 0.000001001 37 1 -0.000007078 0.000010359 -0.000001284 38 1 -0.000037800 -0.000003353 0.000007355 39 1 -0.000006948 0.000006306 0.000003511 40 1 -0.000011975 -0.000004000 0.000002784 41 1 -0.000003574 0.000003361 -0.000010259 42 1 0.000005145 0.000005046 0.000002446 43 1 0.000008646 -0.000006735 0.000005227 44 1 0.000006221 -0.000007755 0.000004273 45 1 0.000002816 0.000003952 -0.000005636 46 1 0.000025792 0.000006414 0.000001407 47 1 -0.000001522 -0.000005469 0.000010924 48 1 -0.000007913 0.000006686 -0.000011930 ------------------------------------------------------------------- Cartesian Forces: Max 0.000106176 RMS 0.000025317 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000103909 RMS 0.000019368 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= -1.26D-06 DEPred=-1.98D-06 R= 6.34D-01 TightC=F SS= 1.41D+00 RLast= 1.55D-02 DXNew= 5.0454D-01 4.6607D-02 Trust test= 6.34D-01 RLast= 1.55D-02 DXMaxT set to 3.00D-01 ITU= 1 1 0 1 0 0 0 Eigenvalues --- 0.00332 0.00413 0.00585 0.00688 0.00924 Eigenvalues --- 0.00991 0.01094 0.01268 0.01478 0.01489 Eigenvalues --- 0.01578 0.01703 0.01710 0.01775 0.01840 Eigenvalues --- 0.02018 0.02095 0.02102 0.02149 0.02154 Eigenvalues --- 0.02176 0.02184 0.02185 0.02195 0.02207 Eigenvalues --- 0.02209 0.02215 0.02237 0.02239 0.02271 Eigenvalues --- 0.02275 0.02286 0.02396 0.02439 0.02495 Eigenvalues --- 0.02555 0.02659 0.02683 0.03932 0.04890 Eigenvalues --- 0.05028 0.05455 0.05643 0.05695 0.05723 Eigenvalues --- 0.06013 0.06717 0.07511 0.09169 0.12556 Eigenvalues --- 0.14217 0.15888 0.15999 0.15999 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16003 Eigenvalues --- 0.16003 0.16023 0.16055 0.16194 0.16833 Eigenvalues --- 0.17216 0.18806 0.19897 0.21878 0.22191 Eigenvalues --- 0.22514 0.22581 0.23251 0.23565 0.23811 Eigenvalues --- 0.24153 0.24397 0.24621 0.24883 0.24986 Eigenvalues --- 0.25000 0.25000 0.25139 0.25586 0.26696 Eigenvalues --- 0.27768 0.28074 0.28748 0.29285 0.29696 Eigenvalues --- 0.30146 0.31796 0.32694 0.33873 0.34347 Eigenvalues --- 0.34458 0.34569 0.34606 0.34838 0.35197 Eigenvalues --- 0.35358 0.35462 0.35481 0.35515 0.35562 Eigenvalues --- 0.35623 0.35705 0.35842 0.35992 0.36065 Eigenvalues --- 0.36772 0.38854 0.39833 0.41898 0.42469 Eigenvalues --- 0.42980 0.43508 0.45088 0.45645 0.46316 Eigenvalues --- 0.46609 0.46886 0.47201 0.47444 0.47621 Eigenvalues --- 0.47966 0.48129 0.49136 0.49401 0.52388 Eigenvalues --- 0.52806 0.53443 0.54884 0.56629 0.60330 Eigenvalues --- 0.62128 0.65552 1.29411 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 7 6 5 4 3 2 1 RFO step: Lambda=-9.20125362D-07. DidBck=F Rises=F RFO-DIIS coefs: 0.89297 0.24494 -0.08997 -0.04272 0.00951 RFO-DIIS coefs: -0.00580 -0.00893 Iteration 1 RMS(Cart)= 0.00226429 RMS(Int)= 0.00000116 Iteration 2 RMS(Cart)= 0.00000194 RMS(Int)= 0.00000005 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000005 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29780 -0.00000 -0.00009 0.00006 -0.00003 3.29777 R2 3.24218 0.00001 -0.00002 0.00010 0.00009 3.24226 R3 2.55466 -0.00000 -0.00003 0.00006 0.00003 2.55469 R4 2.53216 -0.00001 0.00005 -0.00012 -0.00007 2.53210 R5 2.65868 -0.00002 0.00005 -0.00006 -0.00001 2.65867 R6 1.83932 0.00000 0.00001 0.00001 0.00001 1.83933 R7 2.54922 -0.00003 -0.00002 0.00004 0.00003 2.54924 R8 2.74126 -0.00002 0.00008 -0.00016 -0.00008 2.74117 R9 2.53553 0.00003 -0.00003 0.00006 0.00003 2.53555 R10 2.44881 0.00003 0.00003 -0.00004 -0.00001 2.44880 R11 2.60875 0.00002 -0.00004 0.00003 -0.00001 2.60874 R12 2.49831 0.00000 0.00002 -0.00001 0.00001 2.49832 R13 2.49886 -0.00002 0.00003 -0.00007 -0.00004 2.49882 R14 2.56129 0.00002 -0.00003 0.00003 -0.00000 2.56129 R15 2.18815 0.00003 -0.00000 -0.00000 -0.00001 2.18814 R16 2.93975 0.00002 -0.00009 0.00021 0.00012 2.93987 R17 2.92463 0.00003 0.00001 0.00005 0.00006 2.92469 R18 2.89457 0.00008 -0.00010 0.00026 0.00016 2.89473 R19 2.89267 0.00000 -0.00006 0.00013 0.00006 2.89273 R20 2.84849 0.00001 0.00000 0.00003 0.00003 2.84852 R21 2.06955 -0.00004 0.00002 -0.00005 -0.00003 2.06952 R22 2.06506 0.00000 -0.00001 0.00002 0.00001 2.06507 R23 2.05973 -0.00002 0.00003 -0.00007 -0.00004 2.05969 R24 2.63320 0.00007 -0.00003 0.00014 0.00011 2.63332 R25 2.63699 0.00003 -0.00005 0.00006 0.00001 2.63700 R26 2.06063 0.00000 -0.00001 0.00001 -0.00000 2.06063 R27 2.06434 -0.00001 0.00003 -0.00005 -0.00002 2.06431 R28 2.06367 -0.00001 0.00001 -0.00003 -0.00002 2.06365 R29 2.61514 -0.00003 0.00002 -0.00008 -0.00006 2.61508 R30 2.63055 -0.00000 0.00003 -0.00002 0.00001 2.63056 R31 2.04782 -0.00001 0.00000 0.00000 0.00000 2.04782 R32 2.58570 -0.00000 0.00002 -0.00003 -0.00001 2.58570 R33 2.78736 0.00003 -0.00002 0.00010 0.00008 2.78744 R34 2.62045 0.00003 -0.00002 0.00009 0.00007 2.62051 R35 2.04589 0.00001 -0.00001 0.00003 0.00002 2.04591 R36 2.61807 0.00000 -0.00002 0.00000 -0.00001 2.61806 R37 2.04691 0.00001 -0.00001 0.00003 0.00002 2.04692 R38 2.04316 -0.00001 -0.00000 0.00001 0.00000 2.04316 R39 2.04064 0.00001 -0.00001 0.00003 0.00002 2.04066 R40 2.64777 0.00003 -0.00001 0.00002 0.00001 2.64778 R41 2.64681 0.00008 -0.00007 0.00019 0.00012 2.64693 R42 2.04177 -0.00001 -0.00000 0.00001 0.00000 2.04177 R43 2.61879 -0.00003 0.00002 -0.00009 -0.00007 2.61872 R44 2.04960 -0.00001 -0.00000 0.00002 0.00002 2.04962 R45 2.62076 -0.00004 0.00004 -0.00009 -0.00006 2.62071 R46 2.04778 -0.00002 0.00002 -0.00005 -0.00004 2.04774 R47 2.64567 0.00006 -0.00004 0.00013 0.00009 2.64577 R48 2.04868 0.00001 -0.00001 0.00003 0.00002 2.04870 R49 2.64385 0.00002 -0.00002 0.00002 0.00000 2.64386 R50 2.04884 0.00001 -0.00001 0.00005 0.00004 2.04887 R51 2.71773 -0.00004 0.00003 -0.00007 -0.00004 2.71768 A1 1.56068 0.00000 0.00000 0.00002 0.00003 1.56071 A2 1.87667 -0.00005 -0.00002 -0.00017 -0.00019 1.87647 A3 2.09748 -0.00001 0.00008 -0.00008 -0.00000 2.09748 A4 1.91296 0.00004 -0.00003 0.00012 0.00009 1.91304 A5 2.26412 -0.00002 -0.00004 -0.00006 -0.00009 2.26403 A6 1.95064 -0.00000 -0.00003 0.00010 0.00007 1.95071 A7 1.79304 -0.00005 -0.00000 -0.00003 -0.00003 1.79301 A8 1.79184 -0.00003 -0.00007 0.00020 0.00013 1.79197 A9 1.87183 -0.00002 -0.00004 -0.00008 -0.00012 1.87172 A10 1.90171 -0.00003 0.00008 -0.00039 -0.00031 1.90140 A11 1.92953 0.00001 0.00009 -0.00012 -0.00003 1.92950 A12 1.92120 0.00002 0.00011 -0.00004 0.00007 1.92127 A13 1.91049 -0.00001 -0.00012 0.00022 0.00010 1.91059 A14 1.92828 0.00002 -0.00012 0.00040 0.00028 1.92856 A15 1.94040 -0.00002 -0.00010 0.00009 -0.00002 1.94038 A16 1.94849 0.00000 0.00010 -0.00016 -0.00007 1.94843 A17 1.85787 0.00001 0.00003 -0.00003 0.00001 1.85787 A18 1.92067 0.00000 0.00002 -0.00006 -0.00004 1.92063 A19 1.91209 0.00000 -0.00009 0.00018 0.00009 1.91218 A20 1.88218 0.00000 0.00005 -0.00001 0.00004 1.88221 A21 1.92789 -0.00002 0.00007 -0.00020 -0.00012 1.92777 A22 1.89943 0.00000 0.00006 0.00001 0.00006 1.89949 A23 1.87799 0.00000 -0.00010 0.00010 -0.00001 1.87799 A24 1.89332 0.00000 0.00002 -0.00010 -0.00008 1.89324 A25 1.95298 0.00002 -0.00006 0.00020 0.00014 1.95312 A26 1.91164 -0.00001 0.00001 -0.00000 0.00001 1.91165 A27 2.13272 0.00004 -0.00015 0.00023 0.00009 2.13281 A28 2.11509 -0.00002 0.00011 -0.00017 -0.00006 2.11503 A29 2.03537 -0.00002 0.00004 -0.00006 -0.00002 2.03535 A30 1.91662 0.00001 0.00002 -0.00007 -0.00005 1.91657 A31 1.92914 -0.00001 -0.00005 0.00007 0.00002 1.92916 A32 1.91898 -0.00001 0.00001 -0.00002 -0.00001 1.91897 A33 1.90341 -0.00000 -0.00001 0.00005 0.00004 1.90344 A34 1.89934 0.00000 0.00001 -0.00001 0.00000 1.89934 A35 1.89592 0.00001 0.00002 -0.00001 0.00000 1.89592 A36 1.98873 -0.00000 0.00003 -0.00008 -0.00004 1.98869 A37 2.11388 0.00004 -0.00002 0.00021 0.00019 2.11407 A38 2.18057 -0.00004 -0.00002 -0.00013 -0.00015 2.18043 A39 2.07454 0.00003 -0.00007 0.00014 0.00006 2.07460 A40 2.04859 -0.00003 0.00009 -0.00014 -0.00005 2.04854 A41 2.16002 0.00000 -0.00002 0.00000 -0.00001 2.16001 A42 2.12731 0.00001 -0.00002 0.00004 0.00002 2.12733 A43 2.06249 -0.00000 0.00006 -0.00013 -0.00007 2.06243 A44 2.09335 -0.00001 -0.00004 0.00009 0.00004 2.09339 A45 2.00334 -0.00000 0.00001 -0.00003 -0.00002 2.00333 A46 2.07565 0.00004 -0.00002 0.00011 0.00009 2.07574 A47 2.20416 -0.00004 0.00001 -0.00008 -0.00007 2.20409 A48 2.04233 0.00000 -0.00002 0.00004 0.00002 2.04235 A49 2.11483 0.00001 -0.00001 0.00005 0.00004 2.11487 A50 2.12603 -0.00001 0.00003 -0.00010 -0.00007 2.12596 A51 2.06722 -0.00000 -0.00001 0.00001 -0.00000 2.06722 A52 2.12494 0.00000 -0.00002 0.00004 0.00002 2.12496 A53 2.09102 0.00000 0.00003 -0.00006 -0.00002 2.09100 A54 1.92548 -0.00000 0.00007 -0.00020 -0.00013 1.92535 A55 2.13945 0.00000 0.00000 0.00009 0.00009 2.13954 A56 2.21824 0.00000 -0.00007 0.00010 0.00003 2.21827 A57 1.92135 0.00001 -0.00001 -0.00002 -0.00003 1.92132 A58 2.11021 -0.00000 -0.00003 0.00009 0.00006 2.11027 A59 2.25159 -0.00000 0.00004 -0.00007 -0.00003 2.25156 A60 2.06683 -0.00000 -0.00002 0.00000 -0.00002 2.06681 A61 2.08224 -0.00000 -0.00001 0.00003 0.00003 2.08227 A62 2.13411 0.00001 0.00003 -0.00004 -0.00001 2.13410 A63 2.11851 -0.00005 0.00004 -0.00015 -0.00010 2.11841 A64 2.08467 0.00003 -0.00001 0.00008 0.00006 2.08473 A65 2.08001 0.00001 -0.00003 0.00007 0.00004 2.08005 A66 2.00125 0.00005 0.00005 -0.00010 -0.00005 2.00120 A67 2.12479 -0.00003 -0.00001 -0.00001 -0.00002 2.12477 A68 2.15713 -0.00001 -0.00004 0.00011 0.00008 2.15721 A69 2.10626 -0.00001 0.00002 -0.00005 -0.00003 2.10622 A70 2.09950 0.00001 -0.00000 0.00001 0.00000 2.09950 A71 2.07735 0.00000 -0.00002 0.00005 0.00003 2.07738 A72 2.10529 -0.00000 0.00002 -0.00004 -0.00003 2.10527 A73 2.07627 0.00001 0.00001 0.00000 0.00001 2.07629 A74 2.10161 -0.00001 -0.00002 0.00004 0.00002 2.10163 A75 2.08711 -0.00001 0.00001 -0.00001 0.00001 2.08711 A76 2.10307 -0.00001 0.00000 -0.00002 -0.00002 2.10305 A77 2.09299 0.00002 -0.00001 0.00002 0.00001 2.09300 A78 2.08782 -0.00002 0.00001 -0.00003 -0.00001 2.08781 A79 2.10331 0.00000 -0.00001 0.00001 -0.00000 2.10330 A80 2.09206 0.00002 -0.00001 0.00002 0.00001 2.09207 A81 2.09986 0.00003 -0.00003 0.00006 0.00003 2.09989 A82 2.09101 0.00001 0.00003 0.00002 0.00004 2.09106 A83 2.09231 -0.00004 0.00001 -0.00008 -0.00007 2.09224 A84 3.14256 -0.00010 -0.00031 -0.00389 -0.00420 3.13836 A85 3.14149 0.00000 -0.00001 0.00007 0.00006 3.14156 D1 0.00642 -0.00001 -0.00015 -0.00001 -0.00016 0.00626 D2 -3.13694 -0.00000 0.00008 -0.00006 0.00002 -3.13692 D3 -0.00633 0.00000 0.00016 -0.00012 0.00004 -0.00628 D4 3.12594 0.00000 0.00001 0.00017 0.00018 3.12613 D5 -2.89259 -0.00002 -0.00034 -0.00084 -0.00119 -2.89378 D6 -0.81347 -0.00002 -0.00019 -0.00115 -0.00134 -0.81481 D7 1.30883 -0.00000 -0.00023 -0.00098 -0.00121 1.30761 D8 3.02856 -0.00000 -0.00021 0.00021 -0.00001 3.02856 D9 0.01451 -0.00001 -0.00027 0.00031 0.00004 0.01456 D10 -1.02192 0.00001 -0.00000 0.00068 0.00067 -1.02125 D11 1.05484 0.00000 0.00010 0.00044 0.00054 1.05538 D12 3.12481 -0.00000 0.00009 0.00049 0.00058 3.12539 D13 1.96324 0.00001 0.00006 0.00056 0.00063 1.96387 D14 -2.24319 0.00001 0.00017 0.00032 0.00049 -2.24269 D15 -0.17321 0.00000 0.00015 0.00038 0.00053 -0.17267 D16 -0.02040 0.00001 0.00030 -0.00037 -0.00007 -0.02047 D17 3.12782 0.00001 0.00004 -0.00001 0.00004 3.12786 D18 -3.01853 0.00000 0.00023 -0.00025 -0.00002 -3.01856 D19 0.12969 0.00000 -0.00003 0.00011 0.00008 0.12977 D20 -0.00454 0.00001 0.00008 0.00015 0.00023 -0.00431 D21 3.13890 0.00000 -0.00015 0.00019 0.00004 3.13894 D22 -0.00055 -0.00001 0.00005 -0.00025 -0.00020 -0.00075 D23 -3.13444 -0.00001 -0.00001 -0.00023 -0.00024 -3.13468 D24 -0.00436 0.00000 0.00015 -0.00016 -0.00000 -0.00437 D25 3.13188 0.00000 0.00006 -0.00004 0.00002 3.13190 D26 0.01636 -0.00000 -0.00019 0.00025 0.00006 0.01642 D27 -3.13224 -0.00000 0.00008 -0.00013 -0.00005 -3.13229 D28 -0.00734 -0.00000 0.00002 -0.00006 -0.00004 -0.00738 D29 3.13971 -0.00000 0.00011 -0.00017 -0.00006 3.13965 D30 -0.92101 -0.00002 -0.00160 -0.00004 -0.00164 -0.92265 D31 1.23117 -0.00003 -0.00158 -0.00018 -0.00176 1.22942 D32 -3.00232 -0.00002 -0.00145 -0.00029 -0.00174 -3.00406 D33 -2.98755 0.00002 -0.00173 0.00049 -0.00124 -2.98879 D34 -0.83537 0.00001 -0.00171 0.00036 -0.00135 -0.83673 D35 1.21432 0.00002 -0.00158 0.00025 -0.00134 1.21298 D36 1.17295 -0.00002 -0.00157 -0.00012 -0.00169 1.17126 D37 -2.95805 -0.00003 -0.00156 -0.00025 -0.00181 -2.95986 D38 -0.90836 -0.00002 -0.00143 -0.00037 -0.00179 -0.91015 D39 1.29041 0.00001 0.00060 0.00002 0.00061 1.29103 D40 -0.79005 0.00002 0.00047 0.00019 0.00066 -0.78939 D41 -2.90091 0.00001 0.00048 0.00014 0.00062 -2.90029 D42 -2.94469 -0.00002 0.00066 -0.00033 0.00033 -2.94437 D43 1.25803 -0.00001 0.00053 -0.00016 0.00038 1.25840 D44 -0.85283 -0.00002 0.00054 -0.00021 0.00033 -0.85250 D45 -0.83264 0.00000 0.00051 0.00017 0.00068 -0.83196 D46 -2.91311 0.00001 0.00038 0.00035 0.00072 -2.91238 D47 1.25922 0.00000 0.00039 0.00029 0.00068 1.25990 D48 -3.04166 0.00000 0.00086 -0.00002 0.00084 -3.04081 D49 0.10164 -0.00000 0.00090 -0.00012 0.00078 0.10241 D50 1.18329 0.00003 0.00092 0.00003 0.00095 1.18424 D51 -1.95661 0.00002 0.00097 -0.00008 0.00088 -1.95572 D52 -0.93512 -0.00001 0.00094 -0.00032 0.00062 -0.93451 D53 2.20817 -0.00002 0.00099 -0.00043 0.00055 2.20872 D54 1.10770 -0.00000 0.00013 -0.00006 0.00007 1.10776 D55 -0.99310 -0.00000 0.00016 -0.00012 0.00004 -0.99306 D56 -3.08612 0.00000 0.00017 -0.00014 0.00003 -3.08609 D57 -1.06033 0.00001 0.00007 0.00013 0.00019 -1.06014 D58 3.12206 0.00001 0.00010 0.00007 0.00017 3.12223 D59 1.02904 0.00001 0.00010 0.00005 0.00015 1.02920 D60 -3.12688 -0.00000 0.00005 0.00006 0.00012 -3.12676 D61 1.05551 -0.00000 0.00009 0.00001 0.00009 1.05560 D62 -1.03751 0.00000 0.00009 -0.00001 0.00008 -1.03743 D63 1.86297 0.00001 0.00005 -0.00039 -0.00034 1.86263 D64 -1.28059 0.00002 0.00031 -0.00044 -0.00013 -1.28073 D65 -2.25688 -0.00001 0.00000 -0.00044 -0.00044 -2.25732 D66 0.88274 -0.00000 0.00025 -0.00049 -0.00024 0.88250 D67 -0.17202 -0.00000 -0.00007 -0.00026 -0.00033 -0.17235 D68 2.96761 0.00001 0.00018 -0.00031 -0.00013 2.96748 D69 0.00776 0.00001 0.00001 0.00018 0.00019 0.00795 D70 3.14082 -0.00000 -0.00000 -0.00001 -0.00001 3.14081 D71 -3.13546 0.00001 -0.00003 0.00028 0.00025 -3.13521 D72 -0.00240 0.00000 -0.00005 0.00010 0.00005 -0.00235 D73 3.14005 0.00000 0.00002 -0.00009 -0.00007 3.13998 D74 0.00746 -0.00000 0.00007 -0.00017 -0.00011 0.00735 D75 0.00007 -0.00000 0.00006 -0.00020 -0.00013 -0.00006 D76 -3.13252 -0.00000 0.00011 -0.00028 -0.00017 -3.13269 D77 3.13617 -0.00001 -0.00001 -0.00014 -0.00016 3.13602 D78 -0.00367 -0.00001 -0.00002 -0.00010 -0.00012 -0.00378 D79 0.00299 0.00000 0.00000 0.00004 0.00004 0.00304 D80 -3.13685 0.00000 0.00000 0.00008 0.00008 -3.13676 D81 0.00148 0.00000 -0.00004 0.00016 0.00012 0.00160 D82 -3.13983 0.00000 -0.00001 0.00002 0.00001 -3.13982 D83 3.13392 0.00000 -0.00008 0.00024 0.00015 3.13407 D84 -0.00740 0.00000 -0.00006 0.00011 0.00005 -0.00735 D85 0.00533 0.00000 -0.00016 0.00023 0.00008 0.00541 D86 -3.12596 0.00000 0.00002 -0.00009 -0.00008 -3.12604 D87 3.13856 0.00000 -0.00010 0.00021 0.00012 3.13868 D88 0.00726 -0.00000 0.00008 -0.00011 -0.00004 0.00722 D89 -2.95258 -0.00001 0.00002 -0.00051 -0.00049 -2.95307 D90 0.18914 -0.00001 -0.00003 -0.00034 -0.00037 0.18877 D91 0.19770 -0.00000 -0.00005 -0.00049 -0.00053 0.19717 D92 -2.94377 -0.00000 -0.00010 -0.00032 -0.00041 -2.94419 D93 3.14091 0.00000 -0.00001 0.00007 0.00006 3.14097 D94 -0.00128 -0.00000 0.00003 -0.00009 -0.00006 -0.00134 D95 -0.00245 -0.00000 -0.00001 0.00003 0.00002 -0.00243 D96 3.13855 -0.00000 0.00003 -0.00013 -0.00010 3.13844 D97 3.14013 -0.00000 0.00003 -0.00017 -0.00014 3.13999 D98 -0.00086 -0.00000 -0.00001 -0.00000 -0.00002 -0.00087 D99 -0.00173 -0.00000 0.00000 -0.00004 -0.00004 -0.00177 D100 3.14046 0.00000 -0.00004 0.00012 0.00009 3.14055 D101 -3.13306 -0.00000 -0.00003 0.00009 0.00006 -3.13301 D102 0.02216 -0.00000 -0.00002 0.00003 0.00002 0.02218 D103 0.00841 -0.00000 0.00002 -0.00008 -0.00006 0.00835 D104 -3.11955 -0.00000 0.00003 -0.00013 -0.00010 -3.11965 D105 3.13477 0.00000 0.00003 -0.00009 -0.00006 3.13471 D106 -0.00416 0.00000 0.00002 -0.00008 -0.00006 -0.00422 D107 -0.00671 0.00000 -0.00002 0.00008 0.00006 -0.00665 D108 3.13755 0.00000 -0.00003 0.00008 0.00006 3.13761 D109 -0.00454 0.00000 -0.00001 0.00006 0.00004 -0.00449 D110 -3.13931 -0.00000 0.00000 -0.00002 -0.00001 -3.13932 D111 3.12359 0.00000 -0.00002 0.00011 0.00009 3.12368 D112 -0.01118 0.00000 -0.00001 0.00004 0.00003 -0.01115 D113 0.00118 -0.00000 0.00001 -0.00005 -0.00004 0.00114 D114 -3.13881 0.00000 -0.00001 0.00002 0.00001 -3.13880 D115 3.14007 -0.00000 0.00002 -0.00006 -0.00004 3.14003 D116 0.00007 0.00000 0.00000 0.00001 0.00001 0.00009 D117 -0.00111 -0.00000 0.00000 -0.00003 -0.00002 -0.00113 D118 -3.13940 -0.00000 0.00002 -0.00010 -0.00008 -3.13948 D119 3.13370 0.00000 -0.00001 0.00005 0.00003 3.13374 D120 -0.00459 -0.00000 0.00001 -0.00003 -0.00002 -0.00461 D121 0.00278 0.00000 -0.00000 0.00002 0.00002 0.00280 D122 3.14107 0.00000 -0.00002 0.00010 0.00008 3.14115 D123 -3.14040 -0.00000 0.00002 -0.00005 -0.00003 -3.14043 D124 -0.00211 0.00000 -0.00000 0.00003 0.00003 -0.00208 Item Value Threshold Converged? Maximum Force 0.000104 0.000002 NO RMS Force 0.000019 0.000001 NO Maximum Displacement 0.010200 0.000006 NO RMS Displacement 0.002264 0.000004 NO Predicted change in Energy=-4.599291D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.753950 -1.557190 2.612323 2 9 0 -3.552897 -0.916151 1.744334 3 9 0 -6.942259 -0.983631 -1.480822 4 8 0 -0.784914 0.300376 -1.227937 5 7 0 -2.196353 2.004038 0.779804 6 7 0 1.567492 -1.039886 0.239423 7 7 0 -1.987973 2.740775 -0.330871 8 7 0 -3.820577 3.467706 0.761498 9 7 0 8.693037 0.791587 -1.723805 10 6 0 -1.505870 -0.182539 -0.120506 11 6 0 -0.868491 -1.541766 0.287527 12 6 0 -1.381812 0.832562 1.041171 13 6 0 -2.976866 -0.398671 -0.489205 14 6 0 -0.782145 -2.493210 -0.908527 15 6 0 0.496830 -1.354347 0.898222 16 6 0 -3.934148 -0.760046 0.456752 17 6 0 -3.423080 -0.242701 -1.802150 18 6 0 2.666422 -0.935199 1.068361 19 6 0 -5.270510 -0.962544 0.159861 20 6 0 -4.755825 -0.437232 -2.153854 21 6 0 -3.298245 2.439982 1.409169 22 6 0 2.412480 -1.177787 2.390816 23 6 0 -5.654772 -0.793832 -1.161829 24 6 0 3.970825 -0.574196 0.481867 25 6 0 -2.985667 3.607543 -0.296995 26 6 0 5.155729 -0.669899 1.223526 27 6 0 4.029326 -0.125762 -0.843817 28 6 0 6.372216 -0.317273 0.661246 29 6 0 5.241582 0.227850 -1.417103 30 6 0 6.416524 0.133965 -0.663384 31 6 0 7.676684 0.498725 -1.252608 32 1 0 -1.522078 -1.973395 1.052942 33 1 0 -0.336435 1.140596 1.121718 34 1 0 -1.710506 0.407493 1.989457 35 1 0 -0.120186 -2.074238 -1.667029 36 1 0 -1.770986 -2.650192 -1.345403 37 1 0 -0.384847 -3.458787 -0.588597 38 1 0 -1.021455 1.237176 -1.345548 39 1 0 -2.697943 0.029856 -2.559914 40 1 0 -5.980019 -1.238569 0.929626 41 1 0 -5.099501 -0.317139 -3.174029 42 1 0 -3.666265 1.987613 2.319610 43 1 0 3.091331 -1.146863 3.230056 44 1 0 -3.107376 4.364172 -1.058631 45 1 0 5.133951 -1.034229 2.244884 46 1 0 3.111293 -0.056645 -1.415366 47 1 0 7.287498 -0.394469 1.237116 48 1 0 5.284428 0.577189 -2.442603 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.439963 0.000000 3 F 8.735814 4.679098 0.000000 4 O 4.535003 4.239819 6.294881 0.000000 5 N 4.974411 3.361254 6.046506 2.987583 0.000000 6 N 2.561271 5.338394 8.682066 3.079491 4.870730 7 N 5.886683 4.486487 6.303852 2.864895 1.349001 8 N 7.042828 4.500646 5.881097 4.817165 2.186495 9 N 9.346008 12.841622 15.737628 9.503617 11.239080 10 C 3.803263 2.864635 5.660966 1.406907 2.463422 11 C 2.835001 3.117646 6.350530 2.386861 3.818152 12 C 3.569442 2.875073 6.370054 2.405902 1.450567 13 C 4.988049 2.363957 4.129144 2.416412 2.827118 14 C 3.953746 4.147512 6.368152 2.811789 5.007563 15 C 1.745107 4.160314 7.819036 2.983543 4.306508 16 C 5.221129 1.351883 3.585096 3.725634 3.280923 17 C 6.217960 3.612192 3.610658 2.754010 3.635819 18 C 2.535398 6.255976 9.941199 4.325662 5.689373 19 C 6.531638 2.337286 2.342441 4.862255 4.316872 20 C 7.370778 4.107587 2.352024 4.143613 4.595329 21 C 5.817667 3.382426 5.775120 4.224816 1.341757 22 C 1.715731 6.006006 10.126126 5.050116 5.827582 23 C 7.476540 3.588680 1.339927 4.991711 4.853728 24 C 3.981634 7.636567 11.095729 5.128875 6.691049 25 C 7.008804 4.995255 6.175350 4.080112 2.086562 26 C 4.700180 8.727659 12.400533 6.499411 7.835810 27 C 4.972119 8.050673 11.023493 4.848303 6.777261 28 C 6.075278 10.001980 13.502139 7.427989 8.878227 29 C 6.289792 9.415215 12.244090 6.029900 7.956389 30 C 6.756849 10.309665 13.430350 7.225449 8.930935 31 C 8.190770 11.708416 14.695678 8.463958 10.191836 32 H 2.790197 2.391655 6.064483 3.303915 4.043417 33 H 3.269387 3.868266 7.410969 2.535346 2.078877 34 H 3.212707 2.281780 6.430342 3.349600 2.061132 35 H 4.398216 4.976150 6.911207 2.504687 5.189393 36 H 4.820120 3.965928 5.434872 3.113196 5.134132 37 H 3.893433 4.684454 7.065559 3.834073 5.915787 38 H 5.159970 4.537882 6.325046 0.973333 2.546681 39 H 6.417657 4.489145 4.495088 2.346705 3.911867 40 H 6.948333 2.580431 2.607903 5.832027 4.985286 41 H 8.323610 5.190481 2.589773 4.773285 5.426686 42 H 5.673589 2.962370 5.831270 4.871759 2.128829 43 H 2.452205 6.812221 11.085664 6.082227 6.625067 44 H 7.965442 5.994740 6.594207 4.683688 3.127305 45 H 4.426387 8.702058 12.637970 6.991039 8.069131 46 H 4.902141 7.425219 10.096411 3.917017 6.102155 47 H 6.777194 10.864786 14.498975 8.468951 9.793130 48 H 7.115693 9.892361 12.363376 6.195881 8.269334 6 7 8 9 10 6 N 0.000000 7 N 5.221108 0.000000 8 N 7.044305 2.253916 0.000000 9 N 7.614589 10.946395 13.035677 0.000000 10 C 3.210941 2.970260 4.411359 10.370014 0.000000 11 C 2.487611 4.469431 5.833890 10.045537 1.555713 12 C 3.584307 2.427181 3.601357 10.447457 1.547681 13 C 4.646853 3.295315 4.150298 11.795236 1.531823 14 C 2.991778 5.402065 6.895910 10.061494 2.546361 15 C 1.295847 4.945194 6.473862 8.868928 2.534117 16 C 5.513038 4.082119 4.240242 12.907681 2.561890 17 C 5.450627 3.622888 4.527406 12.160435 2.550929 18 C 1.380487 6.093770 7.846075 6.862804 4.403172 19 C 6.838902 4.972971 4.700148 14.198797 3.854806 20 C 6.787880 4.591732 4.962107 13.511730 3.842081 21 C 6.095341 2.198870 1.322318 12.502943 3.525639 22 C 2.315494 6.490508 7.942687 7.762342 4.759278 23 C 7.361056 5.160363 5.022366 14.446072 4.321044 24 C 2.460012 6.867084 8.781863 5.387916 5.523625 25 C 6.528215 1.322054 1.355374 12.097831 4.072550 26 C 3.739090 8.067299 9.894812 4.830658 6.813283 27 C 2.840714 6.684910 8.781288 4.833851 5.582543 28 C 4.877036 8.957048 10.873323 3.507742 7.917924 29 C 4.224947 7.730534 9.867406 3.510614 6.883145 30 C 5.070118 8.805770 10.860126 2.596050 7.947277 31 C 6.474234 9.964034 12.044023 1.157916 9.277126 32 H 3.328467 4.935118 5.913849 10.940934 2.141123 33 H 3.026200 2.719957 4.205287 9.473657 2.159024 34 H 3.987831 3.302290 3.914739 11.053034 2.200445 35 H 2.748218 5.334632 7.092516 9.267636 2.808981 36 H 4.031153 5.489890 6.787381 11.022015 2.767665 37 H 3.216881 6.408667 7.848777 10.087733 3.494224 38 H 3.794706 2.055367 4.153310 9.732060 1.936743 39 H 5.212924 3.580750 4.910285 11.446997 2.723391 40 H 7.581607 5.775852 5.180779 15.048615 4.715505 41 H 7.524813 5.207301 5.607947 13.912819 4.717658 42 H 6.394148 3.226293 2.154576 13.058791 3.915486 43 H 3.358186 7.320742 8.669630 7.725118 5.769787 44 H 7.262450 2.101931 2.150623 12.347290 4.910955 45 H 4.091642 8.462090 10.131704 5.634820 7.099835 46 H 2.467471 5.916435 8.075309 5.654246 4.796947 47 H 5.842125 9.915780 11.769959 3.485589 8.900076 48 H 4.860433 7.875806 10.075836 3.490166 7.216471 11 12 13 14 15 11 C 0.000000 12 C 2.543406 0.000000 13 C 2.520957 2.530254 0.000000 14 C 1.530766 3.901498 3.062634 0.000000 15 C 1.507374 2.886573 3.860678 2.489403 0.000000 16 C 3.168277 3.064697 1.393491 3.847463 4.492400 17 C 3.546864 3.661617 1.395442 3.583000 4.888094 18 C 3.670591 4.417456 5.878824 4.269438 2.216250 19 C 4.441798 4.372767 2.449498 4.861050 5.827598 20 C 4.721409 4.817108 2.436645 4.644138 6.143831 21 C 4.797510 2.528228 3.430023 6.003237 5.390788 22 C 3.914215 4.501077 6.160081 4.777199 2.434897 23 C 5.056532 5.075091 2.789221 5.166676 6.511543 24 C 4.938921 5.562600 7.017422 5.310983 3.584778 25 C 5.598168 3.473263 4.010831 6.515264 6.178728 26 C 6.158528 6.710445 8.315414 6.567226 4.720130 27 C 5.222415 5.809645 7.020467 5.362765 4.125851 28 C 7.353019 7.848020 9.419952 7.640928 5.970916 29 C 6.585613 7.090708 8.294361 6.629337 5.511511 30 C 7.535499 8.012963 9.410091 7.667006 6.300513 31 C 8.919396 9.350359 10.718499 8.978967 7.720767 32 H 1.095143 2.809485 2.640905 2.159877 2.117345 33 H 2.859025 1.092787 3.454893 4.186299 2.639891 34 H 2.721244 1.089940 2.897815 4.204075 3.027740 35 H 2.159578 4.168397 3.515027 1.090437 2.734861 36 H 2.170154 4.239903 2.693803 1.092388 3.443263 37 H 2.162516 4.697421 4.011578 1.092035 2.723353 38 H 3.226895 2.447447 2.689414 3.763514 3.749091 39 H 3.731597 3.917187 2.132902 3.572566 4.907270 40 H 5.160614 5.044356 3.425994 5.654275 6.477960 41 H 5.602100 5.736805 3.423522 5.339227 6.998424 42 H 4.940993 2.861341 3.749541 6.230312 5.524527 43 H 4.949204 5.358950 7.156515 5.826177 3.494558 44 H 6.457929 4.456345 4.798536 7.242439 7.037119 45 H 6.333889 6.883967 8.582804 6.860963 4.839304 46 H 4.576474 5.197428 6.167693 4.620887 3.724532 47 H 8.290848 8.757906 10.408524 8.609741 6.866541 48 H 7.057053 7.525998 8.545001 6.970226 6.149231 16 17 18 19 20 16 C 0.000000 17 C 2.373073 0.000000 18 C 6.631160 6.767675 0.000000 19 C 1.383840 2.789383 7.988806 0.000000 20 C 2.755835 1.392031 8.106812 2.427782 0.000000 21 C 3.398772 4.186279 6.861869 4.126474 4.806041 22 C 6.647917 7.246317 1.368292 8.003239 8.519803 23 C 2.362518 2.386253 8.616031 1.386717 1.385417 24 C 7.907198 7.745738 1.475048 9.255095 9.117029 25 C 4.532503 4.157065 7.378809 5.129807 4.789738 26 C 9.122606 9.106765 2.508208 10.484440 10.473764 27 C 8.093869 7.514680 2.483771 9.391194 8.887750 28 C 10.317898 10.100579 3.778953 11.671368 11.479220 29 C 9.417075 8.685968 3.763199 10.696165 10.046556 30 C 10.449420 9.912440 4.266769 11.767193 11.285794 31 C 11.803298 11.138064 5.704889 13.105732 12.500222 32 H 2.765093 3.841960 4.315278 3.983736 4.806293 33 H 4.122882 4.471005 3.650880 5.449171 5.722754 34 H 2.942264 4.210931 4.669983 4.230609 5.211003 35 H 4.558932 3.779139 4.067549 5.576668 4.940237 36 H 3.391119 2.955342 5.334609 4.166611 3.802637 37 H 4.579684 4.587677 4.292348 5.537249 5.539429 38 H 3.964967 2.857677 4.913920 5.015923 4.171633 39 H 3.354463 1.083659 6.547681 3.873000 2.148938 40 H 2.153643 3.871988 8.652874 1.082650 3.413010 41 H 3.838852 2.167482 8.870706 3.400090 1.083186 42 H 3.330410 4.692796 7.085999 3.992686 5.203738 43 H 7.562949 8.281193 2.213205 8.909571 9.542952 44 H 5.407175 4.677153 8.120602 5.876884 5.193301 45 H 9.246784 9.498830 2.735454 10.611563 10.840340 46 H 7.323787 6.548454 2.671829 8.576516 7.910864 47 H 11.254686 11.134480 4.655664 12.616923 12.511680 48 H 9.755850 8.769440 4.633372 10.979540 10.095500 21 22 23 24 25 21 C 0.000000 22 C 6.831125 0.000000 23 C 4.756133 8.823222 0.000000 24 C 7.923669 2.537095 9.767400 0.000000 25 C 2.090909 7.698292 5.219593 8.153916 0.000000 26 C 9.009744 3.024224 11.071232 1.401147 9.321524 27 C 8.084075 3.766138 9.712321 1.400697 7.965344 28 C 10.083633 4.405838 12.173707 2.421748 10.192761 29 C 9.263368 4.947715 10.947124 2.421609 8.964630 30 C 10.197544 5.203960 12.117154 2.791869 10.030013 31 C 11.458734 6.617936 13.394277 4.230006 11.147362 32 H 4.770698 4.231270 4.834846 5.697006 5.925477 33 H 3.247052 3.813404 6.102564 4.680001 3.888059 34 H 2.643607 4.435450 5.189510 5.959368 4.134515 35 H 6.319908 4.866634 5.703184 4.858421 6.509271 36 H 5.985822 5.799026 4.308546 6.373153 6.460175 37 H 6.875641 4.680267 5.933185 5.332789 7.535404 38 H 3.770805 5.619998 5.062249 5.616349 3.252111 39 H 4.682167 7.216963 3.372824 7.354576 4.243044 40 H 4.577511 8.518967 2.162813 9.983044 5.827138 41 H 5.643752 9.388187 2.141147 9.782764 5.305538 42 H 1.081194 6.853901 4.879652 8.262282 3.151826 43 H 7.550348 1.079870 9.793242 2.941769 8.483771 44 H 3.135119 8.548731 5.753683 8.767072 1.080458 45 H 9.158083 2.729159 11.316360 2.161648 9.692027 46 H 7.435948 4.028936 8.800660 2.146194 7.200691 47 H 10.960002 5.070543 13.168780 3.406320 11.131375 48 H 9.590016 5.889819 11.098926 3.406430 9.065382 26 27 28 29 30 26 C 0.000000 27 C 2.416355 0.000000 28 C 1.385765 2.791241 0.000000 29 C 2.790385 1.386818 2.427968 0.000000 30 C 2.407536 2.408055 1.400080 1.399069 0.000000 31 C 3.721846 3.722944 2.455672 2.455637 1.438137 32 H 6.805975 6.150571 8.075645 7.529522 8.390956 33 H 5.783781 4.952460 6.880656 6.196208 7.057078 34 H 6.992324 6.423198 8.223128 7.743930 8.553420 35 H 6.177601 4.657540 7.117519 5.840431 6.972233 36 H 7.648551 6.345704 8.705222 7.580527 8.674791 37 H 6.462172 5.537067 7.555734 6.777494 7.692341 38 H 6.956628 5.255447 7.817283 6.344249 7.550229 39 H 8.745526 6.944448 9.631415 8.023795 9.310272 40 H 11.154130 10.225967 12.389452 11.557761 12.573615 41 H 11.163899 9.423480 12.095851 10.503418 11.795154 42 H 9.278541 8.584622 10.432342 9.818835 10.676932 43 H 2.918115 4.303362 4.248672 5.301840 5.277908 44 H 9.941278 8.434344 10.711516 9.324310 10.428592 45 H 1.084612 3.403760 2.134300 3.874865 3.386399 46 H 3.394046 1.083619 3.874773 2.149202 3.395049 47 H 2.149532 3.875328 1.084124 3.408509 2.156326 48 H 3.874570 2.150707 3.408406 1.084216 2.154927 31 32 33 34 35 31 C 0.000000 32 H 9.800212 0.000000 33 H 8.382094 3.332779 0.000000 34 H 9.931699 2.565383 1.782829 0.000000 35 H 8.220892 3.061652 4.261341 4.696594 0.000000 36 H 9.959054 2.504410 4.744965 4.524864 1.777726 37 H 9.005059 2.488842 4.907326 4.832376 1.774835 38 H 8.729924 4.038705 2.562416 3.505056 3.446897 39 H 10.467176 4.295160 4.512746 4.670591 3.445183 40 H 13.938646 4.519780 6.127590 4.696967 6.463637 41 H 12.945593 5.780001 6.577630 6.218678 5.491085 42 H 11.984991 4.678842 3.638701 2.535897 6.705714 43 H 6.620249 5.167835 4.628946 5.197379 5.929191 44 H 11.457542 6.865614 4.777392 5.186270 7.123663 45 H 4.587798 6.826821 5.993037 6.999314 6.632544 46 H 4.601925 5.588793 4.444886 5.920979 3.817915 47 H 2.673572 8.951846 7.777795 9.064945 8.132002 48 H 2.673039 8.065534 6.679514 8.282575 6.069714 36 37 38 39 40 36 H 0.000000 37 H 1.774250 0.000000 38 H 3.958968 4.798991 0.000000 39 H 3.084955 4.626785 2.396438 0.000000 40 H 4.988426 6.208085 5.991083 4.955584 0.000000 41 H 4.457131 6.227549 4.731774 2.503002 4.297014 42 H 6.207547 6.992041 4.581654 5.346046 4.206395 43 H 6.843753 5.657819 6.598091 8.271887 9.358941 44 H 7.146291 8.296492 3.769813 4.605190 6.602722 45 H 7.948563 6.660647 7.479272 9.249699 11.193390 46 H 5.528837 4.947840 4.331104 5.921546 9.462975 47 H 9.685754 8.460978 8.852746 10.691423 13.297896 48 H 7.835733 7.201883 6.434538 8.001973 11.897759 41 42 43 44 45 41 H 0.000000 42 H 6.127488 0.000000 43 H 10.430267 7.504595 0.000000 44 H 5.509821 4.168081 9.337468 0.000000 45 H 11.601826 9.304886 2.270583 10.391122 0.000000 46 H 8.401065 8.004019 4.771679 7.638241 4.294677 47 H 13.149217 11.261928 4.705924 11.660554 2.462246 48 H 10.448003 10.236350 6.321479 9.310155 4.959017 46 47 48 46 H 0.000000 47 H 4.958878 0.000000 48 H 2.485855 4.300784 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2894454 0.0618169 0.0598582 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3108.1868051022 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : TetraHydroFuran, Eps= 7.425700 Eps(inf)= 1.974025 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-44069.chk" B after Tr= 0.000074 0.000088 -0.000167 Rot= 1.000000 -0.000017 0.000018 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= 41492883. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 2047. Iteration 1 A*A^-1 deviation from orthogonality is 2.93D-15 for 1473 494. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 242. Iteration 1 A^-1*A deviation from orthogonality is 2.77D-15 for 822 243. Error on total polarization charges = 0.00945 SCF Done: E(RM062X) = -1794.88001201 A.U. after 8 cycles NFock= 8 Conv=0.41D-08 -V/T= 2.0070 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000019907 0.000000616 0.000013325 2 9 0.000003145 -0.000002448 -0.000021343 3 9 -0.000014632 -0.000005843 -0.000005632 4 8 0.000053963 -0.000020111 -0.000000470 5 7 -0.000002595 0.000009559 -0.000049809 6 7 0.000013022 0.000014517 -0.000049625 7 7 0.000035616 -0.000011887 0.000019899 8 7 -0.000087996 0.000046981 0.000017775 9 7 -0.000022958 0.000042140 -0.000118991 10 6 -0.000022321 0.000005780 0.000002951 11 6 -0.000011848 -0.000013504 -0.000008932 12 6 0.000012193 -0.000016368 0.000019246 13 6 0.000009769 -0.000003890 0.000012971 14 6 -0.000004139 0.000013382 0.000004219 15 6 -0.000014021 -0.000002796 0.000020215 16 6 -0.000008387 -0.000003396 0.000011226 17 6 -0.000001776 -0.000007469 -0.000012178 18 6 0.000002046 -0.000014108 0.000001221 19 6 0.000010738 -0.000005098 0.000016878 20 6 0.000000199 0.000010308 -0.000005697 21 6 0.000025470 0.000026978 -0.000014217 22 6 -0.000013719 -0.000005864 -0.000007938 23 6 0.000015803 0.000011614 0.000002700 24 6 -0.000019872 0.000012236 -0.000004143 25 6 0.000009579 -0.000052754 0.000055599 26 6 0.000005306 -0.000010805 0.000020695 27 6 -0.000003536 -0.000001862 -0.000014982 28 6 0.000058870 0.000001668 0.000016229 29 6 -0.000021245 0.000003841 -0.000012518 30 6 -0.000070842 0.000037105 -0.000127014 31 6 0.000068199 -0.000076948 0.000246895 32 1 -0.000001079 0.000010824 -0.000014039 33 1 -0.000004165 -0.000004419 0.000007888 34 1 0.000001917 0.000005019 -0.000000537 35 1 0.000001312 -0.000001666 -0.000012961 36 1 0.000006381 0.000004214 0.000001560 37 1 -0.000000435 0.000004823 -0.000001264 38 1 -0.000023958 -0.000002514 0.000000073 39 1 -0.000012327 0.000000940 -0.000003798 40 1 -0.000003830 -0.000002238 0.000001260 41 1 0.000001429 0.000003294 -0.000004565 42 1 0.000007777 0.000003225 -0.000004067 43 1 -0.000004210 -0.000006909 0.000005652 44 1 0.000001573 -0.000006549 0.000010200 45 1 0.000008211 0.000006264 -0.000015282 46 1 0.000009314 0.000005258 -0.000001110 47 1 -0.000003765 -0.000002787 0.000001289 48 1 -0.000008085 0.000001647 0.000001148 ------------------------------------------------------------------- Cartesian Forces: Max 0.000246895 RMS 0.000032598 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000264981 RMS 0.000021156 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= 8.66D-08 DEPred=-4.60D-07 R=-1.88D-01 Trust test=-1.88D-01 RLast= 7.55D-03 DXMaxT set to 1.50D-01 ITU= -1 1 1 0 1 0 0 0 Eigenvalues --- 0.00309 0.00379 0.00499 0.00699 0.00906 Eigenvalues --- 0.00964 0.01085 0.01272 0.01418 0.01498 Eigenvalues --- 0.01578 0.01703 0.01743 0.01786 0.02004 Eigenvalues --- 0.02087 0.02100 0.02145 0.02149 0.02154 Eigenvalues --- 0.02183 0.02185 0.02194 0.02205 0.02209 Eigenvalues --- 0.02215 0.02235 0.02238 0.02270 0.02273 Eigenvalues --- 0.02285 0.02389 0.02419 0.02495 0.02540 Eigenvalues --- 0.02613 0.02657 0.03900 0.04881 0.05006 Eigenvalues --- 0.05454 0.05536 0.05633 0.05715 0.05932 Eigenvalues --- 0.06633 0.07114 0.07837 0.09171 0.12287 Eigenvalues --- 0.13826 0.15817 0.15999 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16002 0.16003 Eigenvalues --- 0.16018 0.16025 0.16060 0.16163 0.16828 Eigenvalues --- 0.17141 0.18857 0.19847 0.21436 0.22145 Eigenvalues --- 0.22469 0.22637 0.23247 0.23548 0.23770 Eigenvalues --- 0.24081 0.24211 0.24594 0.24898 0.24986 Eigenvalues --- 0.25000 0.25128 0.25516 0.25752 0.26721 Eigenvalues --- 0.27694 0.28497 0.28783 0.29281 0.29718 Eigenvalues --- 0.30686 0.31776 0.32580 0.33472 0.34365 Eigenvalues --- 0.34459 0.34569 0.34613 0.34832 0.35153 Eigenvalues --- 0.35372 0.35453 0.35481 0.35503 0.35567 Eigenvalues --- 0.35631 0.35710 0.35862 0.36013 0.36059 Eigenvalues --- 0.36404 0.38798 0.39883 0.41900 0.42446 Eigenvalues --- 0.42986 0.43442 0.45124 0.45501 0.46201 Eigenvalues --- 0.46608 0.46807 0.47195 0.47426 0.47626 Eigenvalues --- 0.47898 0.48132 0.48870 0.49381 0.52486 Eigenvalues --- 0.52794 0.53439 0.54881 0.56575 0.60460 Eigenvalues --- 0.62065 0.65588 1.29536 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 8 7 6 5 4 3 2 1 RFO step: Lambda=-9.92007403D-07. DidBck=T Rises=F RFO-DIIS coefs: 0.55307 0.61039 0.05988 -0.11732 -0.07458 RFO-DIIS coefs: 0.00134 -0.00460 -0.02818 Iteration 1 RMS(Cart)= 0.00092668 RMS(Int)= 0.00000071 Iteration 2 RMS(Cart)= 0.00000075 RMS(Int)= 0.00000011 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29777 0.00001 -0.00014 0.00009 -0.00005 3.29772 R2 3.24226 -0.00002 -0.00001 -0.00001 -0.00002 3.24224 R3 2.55469 -0.00002 -0.00005 0.00002 -0.00003 2.55466 R4 2.53210 0.00002 0.00008 -0.00004 0.00003 2.53213 R5 2.65867 0.00001 0.00013 -0.00010 0.00002 2.65869 R6 1.83933 0.00000 0.00001 -0.00000 0.00000 1.83934 R7 2.54924 -0.00006 0.00005 -0.00008 -0.00003 2.54921 R8 2.74117 0.00002 0.00011 -0.00008 0.00003 2.74120 R9 2.53555 0.00003 -0.00009 0.00009 -0.00001 2.53555 R10 2.44880 0.00003 0.00003 0.00001 0.00004 2.44884 R11 2.60874 0.00001 -0.00006 0.00006 -0.00000 2.60874 R12 2.49832 0.00001 0.00001 0.00000 0.00001 2.49833 R13 2.49882 0.00001 0.00009 -0.00007 0.00002 2.49884 R14 2.56129 0.00001 -0.00004 0.00005 0.00000 2.56129 R15 2.18814 0.00004 -0.00001 0.00002 0.00001 2.18815 R16 2.93987 -0.00003 -0.00008 0.00003 -0.00005 2.93982 R17 2.92469 0.00003 -0.00001 0.00004 0.00003 2.92473 R18 2.89473 0.00000 -0.00024 0.00027 0.00003 2.89476 R19 2.89273 -0.00001 -0.00006 0.00005 -0.00001 2.89272 R20 2.84852 -0.00000 0.00002 -0.00002 0.00001 2.84853 R21 2.06952 -0.00001 0.00008 -0.00010 -0.00002 2.06950 R22 2.06507 -0.00000 -0.00002 0.00001 -0.00000 2.06506 R23 2.05969 -0.00000 0.00005 -0.00006 -0.00001 2.05968 R24 2.63332 -0.00000 -0.00010 0.00013 0.00004 2.63335 R25 2.63700 0.00002 -0.00009 0.00010 0.00000 2.63701 R26 2.06063 0.00001 -0.00002 0.00003 0.00001 2.06064 R27 2.06431 -0.00001 0.00004 -0.00005 -0.00001 2.06430 R28 2.06365 -0.00000 0.00002 -0.00002 -0.00001 2.06364 R29 2.61508 -0.00001 0.00003 -0.00004 -0.00001 2.61507 R30 2.63056 -0.00000 0.00005 -0.00003 0.00001 2.63057 R31 2.04782 -0.00001 0.00001 -0.00002 -0.00000 2.04781 R32 2.58570 0.00001 0.00002 -0.00001 0.00001 2.58571 R33 2.78744 0.00000 -0.00004 0.00005 0.00001 2.78745 R34 2.62051 0.00001 -0.00003 0.00004 0.00001 2.62052 R35 2.04591 0.00000 -0.00002 0.00003 0.00001 2.04592 R36 2.61806 0.00001 -0.00002 0.00001 -0.00001 2.61805 R37 2.04692 0.00000 -0.00003 0.00003 0.00000 2.04693 R38 2.04316 -0.00001 0.00001 -0.00002 -0.00001 2.04315 R39 2.04066 0.00000 -0.00002 0.00002 0.00000 2.04066 R40 2.64778 0.00003 -0.00003 0.00006 0.00003 2.64781 R41 2.64693 0.00001 -0.00013 0.00014 0.00002 2.64695 R42 2.04177 -0.00001 0.00002 -0.00002 -0.00001 2.04176 R43 2.61872 0.00000 0.00003 -0.00004 -0.00001 2.61871 R44 2.04962 -0.00002 0.00001 -0.00002 -0.00001 2.04961 R45 2.62071 -0.00001 0.00007 -0.00007 -0.00000 2.62070 R46 2.04774 -0.00001 0.00004 -0.00005 -0.00001 2.04773 R47 2.64577 0.00001 -0.00008 0.00010 0.00002 2.64579 R48 2.04870 -0.00000 -0.00001 0.00001 -0.00000 2.04870 R49 2.64386 0.00002 -0.00004 0.00005 0.00001 2.64387 R50 2.04887 -0.00000 -0.00002 0.00002 0.00000 2.04887 R51 2.71768 -0.00002 0.00007 -0.00009 -0.00002 2.71766 A1 1.56071 -0.00000 0.00003 -0.00002 0.00001 1.56072 A2 1.87647 -0.00002 0.00010 -0.00022 -0.00012 1.87635 A3 2.09748 0.00000 0.00012 -0.00010 0.00002 2.09750 A4 1.91304 -0.00000 -0.00008 0.00011 0.00003 1.91307 A5 2.26403 -0.00000 -0.00004 -0.00000 -0.00004 2.26398 A6 1.95071 -0.00003 -0.00002 -0.00002 -0.00004 1.95068 A7 1.79301 -0.00002 0.00015 -0.00022 -0.00007 1.79294 A8 1.79197 -0.00008 0.00011 -0.00020 -0.00010 1.79187 A9 1.87172 -0.00001 0.00026 -0.00037 -0.00012 1.87160 A10 1.90140 0.00001 0.00023 -0.00029 -0.00006 1.90134 A11 1.92950 0.00001 0.00006 -0.00002 0.00004 1.92955 A12 1.92127 -0.00000 0.00003 -0.00000 0.00002 1.92129 A13 1.91059 -0.00001 -0.00027 0.00029 0.00002 1.91061 A14 1.92856 0.00000 -0.00028 0.00037 0.00009 1.92864 A15 1.94038 0.00000 -0.00000 -0.00000 -0.00001 1.94037 A16 1.94843 -0.00000 0.00018 -0.00020 -0.00002 1.94841 A17 1.85787 -0.00000 -0.00004 0.00004 0.00000 1.85788 A18 1.92063 -0.00000 0.00007 -0.00008 -0.00001 1.92062 A19 1.91218 0.00000 -0.00018 0.00018 -0.00000 1.91217 A20 1.88221 0.00001 -0.00005 0.00008 0.00004 1.88225 A21 1.92777 0.00003 0.00011 -0.00012 -0.00000 1.92776 A22 1.89949 -0.00001 0.00007 -0.00006 0.00001 1.89949 A23 1.87799 -0.00001 -0.00011 0.00008 -0.00003 1.87795 A24 1.89324 -0.00001 0.00001 -0.00001 0.00000 1.89324 A25 1.95312 -0.00000 -0.00009 0.00014 0.00005 1.95317 A26 1.91165 0.00000 0.00002 -0.00003 -0.00002 1.91163 A27 2.13281 -0.00002 -0.00029 0.00027 -0.00003 2.13278 A28 2.11503 0.00003 0.00019 -0.00016 0.00003 2.11506 A29 2.03535 -0.00000 0.00010 -0.00011 -0.00000 2.03535 A30 1.91657 0.00001 -0.00001 0.00007 0.00006 1.91663 A31 1.92916 -0.00000 -0.00003 0.00002 -0.00002 1.92914 A32 1.91897 -0.00001 0.00003 -0.00005 -0.00002 1.91895 A33 1.90344 -0.00000 -0.00001 -0.00000 -0.00001 1.90343 A34 1.89934 -0.00000 0.00000 -0.00001 -0.00001 1.89933 A35 1.89592 0.00000 0.00001 -0.00002 -0.00000 1.89592 A36 1.98869 0.00001 0.00001 0.00001 0.00002 1.98870 A37 2.11407 0.00000 -0.00005 0.00007 0.00002 2.11409 A38 2.18043 -0.00001 0.00004 -0.00008 -0.00004 2.18039 A39 2.07460 -0.00001 -0.00016 0.00016 0.00000 2.07460 A40 2.04854 0.00001 0.00020 -0.00020 0.00000 2.04854 A41 2.16001 0.00001 -0.00004 0.00004 -0.00000 2.16001 A42 2.12733 -0.00000 -0.00006 0.00006 0.00001 2.12734 A43 2.06243 0.00001 0.00009 -0.00004 0.00005 2.06248 A44 2.09339 -0.00001 -0.00003 -0.00003 -0.00006 2.09334 A45 2.00333 0.00001 0.00002 -0.00000 0.00001 2.00334 A46 2.07574 0.00001 -0.00006 0.00010 0.00003 2.07578 A47 2.20409 -0.00002 0.00005 -0.00009 -0.00005 2.20404 A48 2.04235 -0.00001 -0.00003 0.00002 -0.00001 2.04234 A49 2.11487 0.00000 -0.00002 0.00003 0.00001 2.11488 A50 2.12596 0.00000 0.00005 -0.00005 0.00000 2.12596 A51 2.06722 -0.00000 -0.00002 0.00000 -0.00002 2.06721 A52 2.12496 -0.00000 -0.00003 0.00002 -0.00002 2.12495 A53 2.09100 0.00000 0.00005 -0.00002 0.00003 2.09103 A54 1.92535 0.00004 -0.00001 0.00005 0.00004 1.92539 A55 2.13954 -0.00002 0.00004 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-0.00012 1.05548 D62 -1.03743 -0.00000 -0.00008 -0.00001 -0.00009 -1.03752 D63 1.86263 -0.00000 -0.00020 0.00009 -0.00011 1.86252 D64 -1.28073 -0.00000 -0.00023 0.00016 -0.00007 -1.28080 D65 -2.25732 -0.00000 -0.00003 -0.00012 -0.00014 -2.25746 D66 0.88250 -0.00000 -0.00005 -0.00005 -0.00010 0.88240 D67 -0.17235 0.00000 -0.00023 0.00010 -0.00013 -0.17247 D68 2.96748 0.00000 -0.00026 0.00017 -0.00009 2.96739 D69 0.00795 -0.00000 -0.00005 0.00008 0.00003 0.00798 D70 3.14081 0.00000 0.00010 -0.00009 0.00000 3.14081 D71 -3.13521 -0.00000 -0.00026 0.00027 0.00001 -3.13520 D72 -0.00235 -0.00000 -0.00011 0.00009 -0.00002 -0.00237 D73 3.13998 0.00000 -0.00008 0.00009 0.00001 3.13999 D74 0.00735 -0.00000 -0.00005 0.00005 0.00000 0.00736 D75 -0.00006 0.00000 0.00012 -0.00009 0.00003 -0.00003 D76 -3.13269 0.00000 0.00016 -0.00013 0.00003 -3.13266 D77 3.13602 0.00000 0.00018 -0.00020 -0.00003 3.13599 D78 -0.00378 0.00000 0.00012 -0.00015 -0.00003 -0.00381 D79 0.00304 -0.00000 0.00003 -0.00003 -0.00000 0.00304 D80 -3.13676 -0.00000 -0.00002 0.00002 0.00000 -3.13676 D81 0.00160 -0.00000 -0.00006 0.00004 -0.00002 0.00157 D82 -3.13982 0.00000 -0.00006 0.00006 0.00001 -3.13982 D83 3.13407 -0.00000 -0.00009 0.00008 -0.00002 3.13405 D84 -0.00735 0.00000 -0.00009 0.00010 0.00001 -0.00734 D85 0.00541 0.00000 -0.00030 0.00033 0.00003 0.00545 D86 -3.12604 0.00000 -0.00006 0.00008 0.00001 -3.12603 D87 3.13868 -0.00000 -0.00008 0.00009 0.00000 3.13868 D88 0.00722 -0.00000 0.00015 -0.00017 -0.00002 0.00720 D89 -2.95307 -0.00000 0.00016 -0.00037 -0.00021 -2.95328 D90 0.18877 -0.00001 0.00012 -0.00036 -0.00024 0.18853 D91 0.19717 -0.00000 -0.00007 -0.00012 -0.00018 0.19698 D92 -2.94419 -0.00000 -0.00010 -0.00011 -0.00021 -2.94439 D93 3.14097 -0.00000 0.00002 -0.00004 -0.00002 3.14095 D94 -0.00134 0.00000 0.00004 -0.00003 0.00001 -0.00133 D95 -0.00243 -0.00000 0.00007 -0.00010 -0.00003 -0.00245 D96 3.13844 0.00000 0.00009 -0.00008 0.00001 3.13845 D97 3.13999 0.00000 -0.00001 0.00004 0.00004 3.14003 D98 -0.00087 0.00000 -0.00003 0.00003 -0.00000 -0.00087 D99 -0.00177 0.00000 -0.00001 0.00002 0.00001 -0.00176 D100 3.14055 -0.00000 -0.00003 0.00000 -0.00003 3.14052 D101 -3.13301 -0.00000 -0.00002 -0.00002 -0.00003 -3.13304 D102 0.02218 -0.00000 0.00001 -0.00007 -0.00006 0.02212 D103 0.00835 0.00000 0.00002 -0.00003 -0.00001 0.00834 D104 -3.11965 -0.00000 0.00005 -0.00008 -0.00003 -3.11969 D105 3.13471 0.00000 0.00001 0.00002 0.00003 3.13474 D106 -0.00422 0.00000 0.00001 0.00003 0.00004 -0.00418 D107 -0.00665 -0.00000 -0.00002 0.00003 0.00001 -0.00664 D108 3.13761 0.00000 -0.00003 0.00004 0.00001 3.13762 D109 -0.00449 -0.00000 -0.00001 0.00002 0.00000 -0.00449 D110 -3.13932 -0.00000 0.00001 -0.00001 -0.00001 -3.13933 D111 3.12368 0.00000 -0.00004 0.00007 0.00003 3.12371 D112 -0.01115 0.00000 -0.00002 0.00004 0.00002 -0.01113 D113 0.00114 0.00000 0.00002 -0.00002 -0.00000 0.00114 D114 -3.13880 -0.00000 -0.00001 0.00001 -0.00000 -3.13880 D115 3.14003 -0.00000 0.00003 -0.00004 -0.00001 3.14002 D116 0.00009 -0.00000 0.00000 -0.00001 -0.00001 0.00008 D117 -0.00113 0.00000 0.00001 -0.00001 0.00000 -0.00113 D118 -3.13948 0.00000 0.00003 -0.00003 -0.00000 -3.13949 D119 3.13374 -0.00000 -0.00001 0.00002 0.00001 3.13375 D120 -0.00461 0.00000 0.00001 -0.00000 0.00001 -0.00461 D121 0.00280 -0.00000 -0.00001 0.00001 -0.00000 0.00280 D122 3.14115 -0.00000 -0.00003 0.00003 0.00000 3.14115 D123 -3.14043 0.00000 0.00001 -0.00002 -0.00000 -3.14044 D124 -0.00208 -0.00000 -0.00001 0.00001 -0.00000 -0.00208 Item Value Threshold Converged? Maximum Force 0.000265 0.000002 NO RMS Force 0.000021 0.000001 NO Maximum Displacement 0.006987 0.000006 NO RMS Displacement 0.000927 0.000004 NO Predicted change in Energy=-4.852246D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.754289 -1.556667 2.612767 2 9 0 -3.553817 -0.915909 1.743975 3 9 0 -6.941492 -0.983834 -1.482930 4 8 0 -0.784313 0.300848 -1.226780 5 7 0 -2.196922 2.004058 0.780593 6 7 0 1.567530 -1.039747 0.239670 7 7 0 -1.988387 2.740848 -0.329995 8 7 0 -3.821348 3.467555 0.762090 9 7 0 8.691490 0.791476 -1.727503 10 6 0 -1.505839 -0.182316 -0.119813 11 6 0 -0.868464 -1.541522 0.288193 12 6 0 -1.382347 0.832618 1.042095 13 6 0 -2.976640 -0.398549 -0.489299 14 6 0 -0.782277 -2.492998 -0.907840 15 6 0 0.496945 -1.354089 0.898696 16 6 0 -3.934402 -0.759934 0.456196 17 6 0 -3.422185 -0.242706 -1.802488 18 6 0 2.666582 -0.935059 1.068446 19 6 0 -5.270593 -0.962528 0.158626 20 6 0 -4.754746 -0.437324 -2.154872 21 6 0 -3.298930 2.439898 1.409820 22 6 0 2.412805 -1.177425 2.390979 23 6 0 -5.654167 -0.793908 -1.163280 24 6 0 3.970966 -0.574250 0.481775 25 6 0 -2.986233 3.607455 -0.296237 26 6 0 5.155892 -0.669757 1.223449 27 6 0 4.029454 -0.126245 -0.844065 28 6 0 6.372382 -0.317368 0.661034 29 6 0 5.241705 0.227132 -1.417502 30 6 0 6.416652 0.133436 -0.663755 31 6 0 7.676829 0.497938 -1.253077 32 1 0 -1.521976 -1.973108 1.053681 33 1 0 -0.337038 1.140748 1.123106 34 1 0 -1.711368 0.407407 1.990196 35 1 0 -0.120481 -2.074065 -1.666513 36 1 0 -1.771190 -2.650047 -1.344516 37 1 0 -0.384884 -3.458537 -0.587925 38 1 0 -1.021391 1.237485 -1.344629 39 1 0 -2.696712 0.029826 -2.559937 40 1 0 -5.980493 -1.238552 0.928035 41 1 0 -5.097879 -0.317329 -3.175243 42 1 0 -3.667016 1.987501 2.320214 43 1 0 3.091751 -1.146448 3.230143 44 1 0 -3.107898 4.364063 -1.057895 45 1 0 5.134140 -1.033721 2.244931 46 1 0 3.111437 -0.057254 -1.415643 47 1 0 7.287661 -0.394413 1.236928 48 1 0 5.284516 0.576134 -2.443119 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.441301 0.000000 3 F 8.736585 4.679088 0.000000 4 O 4.534290 4.239816 6.294987 0.000000 5 N 4.974461 3.360874 6.046650 2.987630 0.000000 6 N 2.561280 5.339145 8.681816 3.078773 4.871185 7 N 5.886490 4.485955 6.303630 2.864894 1.348983 8 N 7.043029 4.500047 5.881350 4.817386 2.186533 9 N 9.346169 12.841879 15.735363 9.501699 11.239147 10 C 3.803159 2.864625 5.660992 1.406920 2.463444 11 C 2.834996 3.117982 6.350555 2.386746 3.818166 12 C 3.569440 2.874937 6.370191 2.405871 1.450582 13 C 4.988375 2.363960 4.129153 2.416471 2.827208 14 C 3.953786 4.147381 6.367435 2.811993 5.007548 15 C 1.745080 4.161151 7.819180 2.982966 4.306741 16 C 5.222012 1.351867 3.585098 3.725685 3.280811 17 C 6.218031 3.612192 3.610666 2.754135 3.636142 18 C 2.535387 6.257002 9.941176 4.324836 5.689898 19 C 6.532611 2.337268 2.342448 4.862322 4.316819 20 C 7.371077 4.107588 2.352028 4.143741 4.595625 21 C 5.817921 3.382021 5.775655 4.224984 1.341754 22 C 1.715718 6.007294 10.126575 5.049261 5.827929 23 C 7.477208 3.588660 1.339945 4.991793 4.853843 24 C 3.981618 7.637555 11.095474 5.128122 6.691771 25 C 7.008706 4.994540 6.175131 4.080197 2.086494 26 C 4.700099 8.728722 12.400396 6.498595 7.836408 27 C 4.972172 8.051554 11.022942 4.847807 6.778308 28 C 6.075203 10.003022 13.501852 7.427269 8.878980 29 C 6.289826 9.416087 12.243407 6.029487 7.957529 30 C 6.756804 10.310604 13.429793 7.224883 8.931911 31 C 8.190708 11.709342 14.695025 8.463478 10.192898 32 H 2.790261 2.392186 6.064998 3.303866 4.043263 33 H 3.268965 3.868202 7.411078 2.535242 2.078891 34 H 3.213198 2.281756 6.430579 3.349585 2.061115 35 H 4.398314 4.975997 6.910028 2.504846 5.189511 36 H 4.820126 3.965321 5.433916 3.113771 5.134007 37 H 3.893489 4.684533 7.065005 3.834144 5.915764 38 H 5.159584 4.537595 6.324633 0.973336 2.546778 39 H 6.417416 4.489175 4.495064 2.346919 3.912355 40 H 6.949590 2.580428 2.607902 5.832089 4.985144 41 H 8.323754 5.190484 2.589799 4.773416 5.427064 42 H 5.674033 2.962204 5.832232 4.871954 2.128821 43 H 2.452175 6.813621 11.086274 6.081341 6.625409 44 H 7.965255 5.993949 6.593717 4.683725 3.127226 45 H 4.426270 8.703185 12.638050 6.990132 8.069501 46 H 4.902292 7.426041 10.095764 3.916730 6.103371 47 H 6.777073 10.865850 14.498753 8.468177 9.793785 48 H 7.115741 9.893133 12.362473 6.195640 8.270623 6 7 8 9 10 6 N 0.000000 7 N 5.221300 0.000000 8 N 7.044764 2.253996 0.000000 9 N 7.614063 10.945906 13.035742 0.000000 10 C 3.210921 2.970171 4.411450 10.369111 0.000000 11 C 2.487609 4.469349 5.833948 10.044831 1.555686 12 C 3.584886 2.427192 3.601392 10.447705 1.547699 13 C 4.646721 3.295123 4.150454 11.793836 1.531839 14 C 2.991706 5.402014 6.895854 10.060411 2.546326 15 C 1.295869 4.945207 6.474146 8.868536 2.534080 16 C 5.513296 4.081733 4.240049 12.906919 2.561903 17 C 5.450040 3.622928 4.527961 12.157971 2.550965 18 C 1.380487 6.093987 7.846662 6.862781 4.403145 19 C 6.839039 4.972587 4.700012 14.197668 3.854819 20 C 6.787335 4.591699 4.962659 13.509028 3.842120 21 C 6.095869 2.198875 1.322329 12.503210 3.525756 22 C 2.315508 6.490536 7.943159 7.762754 4.759212 23 C 7.360816 5.160117 5.022583 14.444018 4.321052 24 C 2.460042 6.867513 8.782648 5.387899 5.523669 25 C 6.528433 1.322060 1.355376 12.097416 4.072475 26 C 3.739125 8.067599 9.895506 4.831539 6.813268 27 C 2.840781 6.685724 8.782381 4.832934 5.582755 28 C 4.877088 8.957527 10.874189 3.508975 7.917976 29 C 4.225017 7.731473 9.868631 3.509358 6.883386 30 C 5.070160 8.806514 10.861217 2.596047 7.947418 31 C 6.474280 9.964895 12.045231 1.157921 9.277307 32 H 3.328487 4.934925 5.913793 10.940421 2.141095 33 H 3.026945 2.720070 4.205327 9.474295 2.159038 34 H 3.988705 3.302269 3.914686 11.053879 2.200489 35 H 2.748223 5.334674 7.092537 9.266385 2.808952 36 H 4.031100 5.489825 6.787193 11.020818 2.767671 37 H 3.216734 6.408598 7.848731 10.086715 3.494180 38 H 3.794509 2.055399 4.153461 9.730651 1.936672 39 H 5.212058 3.581062 4.911074 11.443959 2.723488 40 H 7.581953 5.775394 5.180433 15.047922 4.715521 41 H 7.524041 5.207382 5.608696 13.909425 4.717693 42 H 6.394792 3.226288 2.154560 13.059370 3.915676 43 H 3.358208 7.320756 8.670135 7.725987 5.769714 44 H 7.262539 2.101897 2.150600 12.346550 4.910820 45 H 4.091676 8.462152 10.132179 5.636161 7.099734 46 H 2.467590 5.917450 8.076528 5.652839 4.797297 47 H 5.842164 9.916158 11.770741 3.487825 8.900078 48 H 4.860496 7.876954 10.077223 3.487972 7.216781 11 12 13 14 15 11 C 0.000000 12 C 2.543420 0.000000 13 C 2.520969 2.530358 0.000000 14 C 1.530761 3.901544 3.062209 0.000000 15 C 1.507378 2.886865 3.860749 2.489396 0.000000 16 C 3.168451 3.064716 1.393510 3.847077 4.492846 17 C 3.546739 3.661818 1.395444 3.582363 4.887857 18 C 3.670578 4.418054 5.878807 4.269368 2.216241 19 C 4.441932 4.372816 2.449510 4.860522 5.827994 20 C 4.721335 4.817305 2.436657 4.643425 6.143695 21 C 4.797595 2.528213 3.430350 6.003212 5.391127 22 C 3.914205 4.501437 6.160257 4.777184 2.434880 23 C 5.056545 5.075205 2.789213 5.165992 6.511661 24 C 4.938945 5.563380 7.017342 5.310926 3.584800 25 C 5.598077 3.473227 4.010665 6.515137 6.178779 26 C 6.158535 6.711080 8.315356 6.567225 4.720123 27 C 5.222511 5.810732 7.020353 5.362680 4.125946 28 C 7.353055 7.848789 9.419877 7.640934 5.970932 29 C 6.585720 7.091847 8.294229 6.629270 5.511604 30 C 7.535557 8.013936 9.409962 7.666962 6.300549 31 C 8.919470 9.351390 10.718369 8.978939 7.720807 32 H 1.095133 2.809222 2.641225 2.159863 2.117369 33 H 2.859033 1.092785 3.454966 4.186536 2.640095 34 H 2.721328 1.089933 2.897995 4.204066 3.028347 35 H 2.159619 4.168653 3.514375 1.090441 2.734937 36 H 2.170134 4.239819 2.693278 1.092383 3.443246 37 H 2.162494 4.697436 4.011291 1.092032 2.723301 38 H 3.226821 2.447582 2.689089 3.763570 3.748881 39 H 3.731416 3.917482 2.132933 3.571992 4.906812 40 H 5.160816 5.044373 3.426014 5.653806 6.478535 41 H 5.601963 5.737028 3.423528 5.338452 6.998136 42 H 4.941154 2.861303 3.750096 6.230323 5.524990 43 H 4.949188 5.359273 7.156743 5.826164 3.494536 44 H 6.457783 4.456298 4.798230 7.242259 7.037074 45 H 6.333872 6.884376 8.582785 6.861008 4.839272 46 H 4.576649 5.198696 6.167599 4.620791 3.724716 47 H 8.290859 8.758573 10.408446 8.609761 6.866527 48 H 7.057174 7.527255 8.544830 6.970124 6.149335 16 17 18 19 20 16 C 0.000000 17 C 2.373088 0.000000 18 C 6.631629 6.767178 0.000000 19 C 1.383835 2.789395 7.989197 0.000000 20 C 2.755852 1.392038 8.106394 2.427800 0.000000 21 C 3.398844 4.186941 6.862522 4.126674 4.806749 22 C 6.648663 7.246101 1.368298 8.004010 8.519759 23 C 2.362509 2.386243 8.615996 1.386722 1.385411 24 C 7.907590 7.745092 1.475054 9.255355 9.116397 25 C 4.532027 4.157233 7.379100 5.129322 4.789823 26 C 9.123062 9.106156 2.508202 10.484806 10.473196 27 C 8.094149 7.513924 2.483807 9.391253 8.886909 28 C 10.318315 10.099904 3.778952 11.671654 11.478532 29 C 9.417324 8.685157 3.763228 10.696162 10.045609 30 C 10.449724 9.911655 4.266759 11.767291 11.284916 31 C 11.803582 11.137258 5.704868 13.105785 12.499280 32 H 2.765606 3.842237 4.315297 3.984284 4.806688 33 H 4.122910 4.471150 3.651533 5.449216 5.722901 34 H 2.942400 4.211175 4.671004 4.230775 5.211268 35 H 4.558380 3.778043 4.067562 5.575867 4.939010 36 H 3.390366 2.954795 5.334547 4.165690 3.801897 37 H 4.579490 4.587148 4.292197 5.536926 5.538840 38 H 3.964630 2.857344 4.913657 5.015531 4.171261 39 H 3.354498 1.083657 6.546838 3.873010 2.148909 40 H 2.153647 3.872003 8.653538 1.082653 3.413025 41 H 3.838871 2.167481 8.870025 3.400117 1.083188 42 H 3.330834 4.693659 7.086801 3.993319 5.204741 43 H 7.563795 8.281032 2.213230 8.910491 9.542995 44 H 5.406564 4.677127 8.120754 5.876202 5.193149 45 H 9.247323 9.498315 2.735451 10.612078 10.839927 46 H 7.324028 6.547691 2.671915 8.576495 7.909978 47 H 11.255125 11.133816 4.655648 12.617259 12.511024 48 H 9.756001 8.768555 4.633397 10.979385 10.094403 21 22 23 24 25 21 C 0.000000 22 C 6.831663 0.000000 23 C 4.756625 8.823598 0.000000 24 C 7.924503 2.537075 9.767171 0.000000 25 C 2.090837 7.698429 5.219352 8.154420 0.000000 26 C 9.010478 3.024134 11.071101 1.401161 9.321920 27 C 8.085190 3.766171 9.711858 1.400707 7.966209 28 C 10.084517 4.405753 12.173459 2.421760 10.193345 29 C 9.264585 4.947726 10.946560 2.421620 8.965645 30 C 10.198629 5.203898 12.116690 2.791852 10.030859 31 C 11.459909 6.617850 13.393744 4.229978 11.148342 32 H 4.770642 4.231310 4.835331 5.697043 5.925286 33 H 3.246968 3.813537 6.102648 4.680963 3.888112 34 H 2.643523 4.436340 5.189724 5.960528 4.134412 35 H 6.319986 4.866698 5.702080 4.858449 6.509214 36 H 5.985641 5.798996 4.307622 6.373118 6.459996 37 H 6.875622 4.680215 5.932674 5.332617 7.535273 38 H 3.770938 5.619632 5.061824 5.616205 3.252152 39 H 4.682956 7.216383 3.372792 7.353560 4.243536 40 H 4.577541 8.520058 2.162821 9.983585 5.826510 41 H 5.644583 9.387916 2.141163 9.781806 5.305814 42 H 1.081188 6.854632 4.880546 8.263243 3.151750 43 H 7.550912 1.079872 9.793750 2.941761 8.483917 44 H 3.135047 8.548742 5.753195 8.767430 1.080454 45 H 9.158609 2.729037 11.316403 2.161668 9.692188 46 H 7.437191 4.029050 8.800122 2.146221 7.201718 47 H 10.960799 5.070421 13.168580 3.406327 11.131866 48 H 9.591366 5.889839 11.098189 3.406435 9.066603 26 27 28 29 30 26 C 0.000000 27 C 2.416378 0.000000 28 C 1.385762 2.791266 0.000000 29 C 2.790411 1.386816 2.428008 0.000000 30 C 2.407524 2.408041 1.400090 1.399076 0.000000 31 C 3.721802 3.722934 2.455631 2.455646 1.438126 32 H 6.805988 6.150669 8.075676 7.529621 8.391004 33 H 5.784486 4.953916 6.881564 6.197722 7.058320 34 H 6.993386 6.424551 8.224292 7.745329 8.554720 35 H 6.177709 4.657509 7.117636 5.840425 6.972281 36 H 7.648560 6.345668 8.705251 7.580514 8.674790 37 H 6.462088 5.536801 7.555627 6.777232 7.692134 38 H 6.956394 5.255602 7.817169 6.344485 7.550298 39 H 8.744531 6.943334 9.630352 8.022628 9.309117 40 H 11.154814 10.226270 12.390052 11.558006 12.573995 41 H 11.162998 9.422267 12.094789 10.502052 11.793862 42 H 9.279419 8.585816 10.433351 9.820119 10.678108 43 H 2.918002 4.303402 4.248557 5.301852 5.277832 44 H 9.941534 8.435069 10.711967 9.325202 10.429315 45 H 1.084605 3.403783 2.134276 3.874885 3.386377 46 H 3.394077 1.083612 3.874792 2.149168 3.395018 47 H 2.149519 3.875353 1.084124 3.408556 2.156358 48 H 3.874597 2.150695 3.408455 1.084216 2.154959 31 32 33 34 35 31 C 0.000000 32 H 9.800266 0.000000 33 H 8.383406 3.332417 0.000000 34 H 9.933038 2.565108 1.782812 0.000000 35 H 8.220960 3.061672 4.261912 4.696823 0.000000 36 H 9.959078 2.504337 4.745111 4.524589 1.777717 37 H 9.004851 2.488845 4.907478 4.832369 1.774831 38 H 8.730082 4.038612 2.562697 3.505162 3.446971 39 H 10.466010 4.295344 4.512983 4.670886 3.444057 40 H 13.938977 4.520368 6.127618 4.697105 6.462932 41 H 12.944209 5.780353 6.577796 6.218960 5.489706 42 H 11.986243 4.678860 3.638518 2.535778 6.705835 43 H 6.620136 5.167866 4.628981 5.198258 5.929262 44 H 11.458419 6.865395 4.777467 5.186163 7.123523 45 H 4.587734 6.826815 5.993379 7.000194 6.632703 46 H 4.601898 5.588969 4.446620 5.922423 3.817821 47 H 2.673549 8.951847 7.778541 9.066027 8.132145 48 H 2.673102 8.065643 6.681214 8.284029 6.069652 36 37 38 39 40 36 H 0.000000 37 H 1.774241 0.000000 38 H 3.959180 4.798997 0.000000 39 H 3.084729 4.626236 2.396271 0.000000 40 H 4.987488 6.207842 5.990697 4.955597 0.000000 41 H 4.456455 6.226855 4.731422 2.502942 4.297039 42 H 6.207355 6.992066 4.581805 5.346948 4.206870 43 H 6.843721 5.657772 6.597698 8.271333 9.360224 44 H 7.146096 8.296310 3.769777 4.605521 6.601895 45 H 7.948599 6.660663 7.478895 9.248791 11.194250 46 H 5.528805 4.947535 4.331473 5.920438 9.463164 47 H 9.685790 8.460904 8.852563 10.690364 13.298567 48 H 7.835698 7.201557 6.434946 8.000757 11.897823 41 42 43 44 45 41 H 0.000000 42 H 6.128593 0.000000 43 H 10.430074 7.505368 0.000000 44 H 5.509866 4.168007 9.337487 0.000000 45 H 11.601108 9.305579 2.270397 10.391146 0.000000 46 H 8.399804 8.005315 4.771798 7.639120 4.294719 47 H 13.148186 11.262858 4.705754 11.660916 2.462202 48 H 10.446455 10.237735 6.321503 9.311276 4.959038 46 47 48 46 H 0.000000 47 H 4.958897 0.000000 48 H 2.485792 4.300848 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2893840 0.0618147 0.0598615 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3108.1683943838 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : TetraHydroFuran, Eps= 7.425700 Eps(inf)= 1.974025 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-44069.chk" B after Tr= -0.000007 0.000049 -0.000165 Rot= 1.000000 -0.000002 -0.000006 -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= 41425968. Iteration 1 A*A^-1 deviation from unit magnitude is 4.22D-15 for 233. Iteration 1 A*A^-1 deviation from orthogonality is 2.55D-15 for 2522 978. Iteration 1 A^-1*A deviation from unit magnitude is 4.22D-15 for 233. Iteration 1 A^-1*A deviation from orthogonality is 3.12D-15 for 1472 493. Error on total polarization charges = 0.00945 SCF Done: E(RM062X) = -1794.88001247 A.U. after 7 cycles NFock= 7 Conv=0.66D-08 -V/T= 2.0070 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000016587 -0.000004017 0.000019258 2 9 0.000008751 -0.000007129 -0.000013978 3 9 -0.000002387 -0.000002511 -0.000002251 4 8 0.000020716 -0.000007741 -0.000005959 5 7 0.000008314 -0.000010379 -0.000021184 6 7 0.000007322 -0.000003372 -0.000030831 7 7 0.000001894 -0.000004705 0.000022945 8 7 -0.000046449 0.000027410 0.000011465 9 7 0.000025598 0.000007903 -0.000005447 10 6 -0.000006921 0.000009601 -0.000005780 11 6 -0.000009908 -0.000013590 -0.000006957 12 6 0.000005650 -0.000014794 0.000016431 13 6 0.000007367 0.000002761 0.000030013 14 6 -0.000003599 0.000006665 0.000002501 15 6 -0.000008173 0.000012614 -0.000000187 16 6 0.000001914 0.000005690 -0.000002663 17 6 -0.000004990 -0.000005988 -0.000012046 18 6 0.000005890 -0.000004981 0.000004824 19 6 0.000008633 -0.000004014 0.000010508 20 6 0.000009252 0.000009377 -0.000002290 21 6 0.000008889 0.000017613 -0.000008202 22 6 -0.000011746 -0.000005958 -0.000008546 23 6 -0.000003553 0.000004227 0.000001458 24 6 -0.000013118 0.000008228 -0.000000222 25 6 0.000007546 -0.000018172 0.000021877 26 6 -0.000002959 -0.000009918 0.000018143 27 6 0.000003112 -0.000004376 -0.000002467 28 6 0.000024261 0.000002062 0.000002456 29 6 -0.000005820 0.000009288 -0.000021299 30 6 0.000004906 -0.000000777 0.000009293 31 6 -0.000041353 -0.000005578 0.000004034 32 1 -0.000007661 0.000005121 -0.000007142 33 1 -0.000002520 -0.000005081 0.000003606 34 1 0.000001270 0.000000469 0.000001654 35 1 0.000001377 0.000001067 -0.000008523 36 1 0.000006555 0.000000899 0.000000892 37 1 0.000001334 0.000002458 -0.000002517 38 1 -0.000011995 -0.000000590 -0.000005037 39 1 -0.000006417 0.000002152 -0.000002256 40 1 -0.000002261 -0.000001530 -0.000000508 41 1 -0.000000079 0.000002992 -0.000002002 42 1 0.000006998 -0.000001990 -0.000002171 43 1 -0.000003613 -0.000006413 0.000002450 44 1 0.000000301 -0.000002241 0.000008063 45 1 0.000003407 0.000003379 -0.000011844 46 1 0.000003409 0.000003837 -0.000000531 47 1 -0.000003401 -0.000001972 -0.000001120 48 1 -0.000002330 0.000002000 0.000002086 ------------------------------------------------------------------- Cartesian Forces: Max 0.000046449 RMS 0.000010808 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000038725 RMS 0.000007626 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= -4.62D-07 DEPred=-4.85D-07 R= 9.53D-01 Trust test= 9.53D-01 RLast= 4.09D-03 DXMaxT set to 1.50D-01 ITU= 0 -1 1 1 0 1 0 0 0 Eigenvalues --- 0.00314 0.00434 0.00497 0.00723 0.00864 Eigenvalues --- 0.00974 0.01080 0.01302 0.01371 0.01511 Eigenvalues --- 0.01578 0.01710 0.01736 0.01791 0.02005 Eigenvalues --- 0.02093 0.02102 0.02149 0.02154 0.02170 Eigenvalues --- 0.02183 0.02185 0.02194 0.02203 0.02208 Eigenvalues --- 0.02215 0.02236 0.02243 0.02272 0.02277 Eigenvalues --- 0.02288 0.02392 0.02420 0.02495 0.02564 Eigenvalues --- 0.02624 0.02772 0.03965 0.04886 0.05041 Eigenvalues --- 0.05453 0.05642 0.05714 0.05744 0.06093 Eigenvalues --- 0.06698 0.07535 0.08405 0.09185 0.12432 Eigenvalues --- 0.14656 0.15859 0.15986 0.15999 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16002 0.16003 Eigenvalues --- 0.16006 0.16024 0.16049 0.16131 0.16852 Eigenvalues --- 0.17193 0.19080 0.19795 0.21952 0.22269 Eigenvalues --- 0.22546 0.22708 0.23267 0.23588 0.23920 Eigenvalues --- 0.24164 0.24473 0.24596 0.24899 0.24976 Eigenvalues --- 0.25000 0.25063 0.25528 0.25964 0.26607 Eigenvalues --- 0.27888 0.28401 0.28942 0.29351 0.29711 Eigenvalues --- 0.31043 0.31982 0.32914 0.33837 0.34357 Eigenvalues --- 0.34466 0.34573 0.34591 0.34852 0.35240 Eigenvalues --- 0.35395 0.35474 0.35485 0.35514 0.35557 Eigenvalues --- 0.35613 0.35698 0.35870 0.36011 0.36098 Eigenvalues --- 0.36587 0.39090 0.39721 0.41887 0.42506 Eigenvalues --- 0.42978 0.43583 0.45176 0.45750 0.45870 Eigenvalues --- 0.46623 0.46871 0.47194 0.47475 0.47601 Eigenvalues --- 0.47905 0.48131 0.49255 0.49557 0.52527 Eigenvalues --- 0.52819 0.53459 0.54913 0.56608 0.60448 Eigenvalues --- 0.62050 0.65518 1.29451 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 9 8 7 6 5 4 3 2 1 RFO step: Lambda=-1.18885809D-07. DidBck=F Rises=F RFO-DIIS coefs: 0.97626 0.09289 0.13933 -0.09927 -0.02811 RFO-DIIS coefs: -0.02842 -0.01811 -0.01366 -0.02092 Iteration 1 RMS(Cart)= 0.00084610 RMS(Int)= 0.00000017 Iteration 2 RMS(Cart)= 0.00000024 RMS(Int)= 0.00000009 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29772 0.00002 -0.00014 0.00015 0.00000 3.29773 R2 3.24224 -0.00002 0.00000 -0.00004 -0.00003 3.24220 R3 2.55466 -0.00001 -0.00004 0.00001 -0.00003 2.55463 R4 2.53213 0.00000 0.00006 -0.00005 0.00001 2.53214 R5 2.65869 0.00001 0.00008 -0.00004 0.00004 2.65874 R6 1.83934 0.00000 0.00001 0.00000 0.00001 1.83935 R7 2.54921 -0.00003 0.00003 -0.00008 -0.00005 2.54916 R8 2.74120 0.00002 0.00005 -0.00001 0.00004 2.74124 R9 2.53555 0.00002 -0.00007 0.00009 0.00002 2.53557 R10 2.44884 0.00002 0.00004 -0.00000 0.00004 2.44888 R11 2.60874 0.00001 -0.00004 0.00005 0.00001 2.60875 R12 2.49833 0.00001 0.00001 0.00001 0.00002 2.49835 R13 2.49884 0.00001 0.00006 -0.00004 0.00002 2.49886 R14 2.56129 0.00000 -0.00002 0.00003 0.00000 2.56129 R15 2.18815 0.00003 -0.00001 0.00003 0.00002 2.18817 R16 2.93982 -0.00001 -0.00005 0.00002 -0.00003 2.93979 R17 2.92473 0.00002 -0.00001 0.00007 0.00007 2.92479 R18 2.89476 -0.00002 -0.00007 0.00003 -0.00003 2.89472 R19 2.89272 -0.00001 -0.00000 -0.00001 -0.00001 2.89271 R20 2.84853 0.00000 0.00002 -0.00001 0.00002 2.84855 R21 2.06950 -0.00000 0.00004 -0.00005 -0.00001 2.06949 R22 2.06506 -0.00000 -0.00001 -0.00000 -0.00001 2.06506 R23 2.05968 -0.00000 0.00001 -0.00001 -0.00001 2.05967 R24 2.63335 -0.00002 0.00001 -0.00002 -0.00001 2.63334 R25 2.63701 0.00001 -0.00006 0.00008 0.00002 2.63702 R26 2.06064 0.00000 -0.00001 0.00002 0.00001 2.06065 R27 2.06430 -0.00001 0.00001 -0.00003 -0.00002 2.06428 R28 2.06364 -0.00000 0.00000 -0.00001 -0.00001 2.06363 R29 2.61507 -0.00001 0.00000 -0.00003 -0.00003 2.61504 R30 2.63057 -0.00001 0.00004 -0.00004 0.00000 2.63057 R31 2.04781 -0.00000 0.00001 -0.00001 -0.00001 2.04781 R32 2.58571 0.00000 0.00002 -0.00001 0.00001 2.58572 R33 2.78745 -0.00000 0.00000 0.00001 0.00001 2.78746 R34 2.62052 0.00001 -0.00001 0.00004 0.00003 2.62056 R35 2.04592 0.00000 -0.00001 0.00001 0.00001 2.04593 R36 2.61805 0.00001 -0.00003 0.00004 0.00001 2.61805 R37 2.04693 0.00000 -0.00001 0.00002 0.00001 2.04694 R38 2.04315 -0.00001 0.00000 -0.00003 -0.00002 2.04313 R39 2.04066 0.00000 -0.00001 0.00001 0.00000 2.04067 R40 2.64781 0.00001 -0.00000 0.00004 0.00003 2.64785 R41 2.64695 0.00000 -0.00004 0.00007 0.00003 2.64698 R42 2.04176 -0.00000 0.00001 -0.00002 -0.00001 2.04175 R43 2.61871 0.00001 -0.00000 0.00000 -0.00000 2.61871 R44 2.04961 -0.00001 0.00001 -0.00004 -0.00003 2.04958 R45 2.62070 -0.00000 0.00003 -0.00004 -0.00002 2.62069 R46 2.04773 -0.00000 0.00001 -0.00003 -0.00002 2.04771 R47 2.64579 0.00000 -0.00001 0.00004 0.00003 2.64582 R48 2.04870 -0.00000 -0.00000 -0.00000 -0.00000 2.04870 R49 2.64387 0.00001 -0.00002 0.00004 0.00002 2.64389 R50 2.04887 -0.00000 -0.00000 0.00000 0.00000 2.04887 R51 2.71766 -0.00001 0.00003 -0.00007 -0.00004 2.71762 A1 1.56072 -0.00000 0.00004 -0.00005 -0.00000 1.56071 A2 1.87635 -0.00000 -0.00006 -0.00005 -0.00011 1.87624 A3 2.09750 0.00001 0.00005 0.00001 0.00007 2.09757 A4 1.91307 -0.00001 0.00001 -0.00004 -0.00003 1.91305 A5 2.26398 0.00000 -0.00008 0.00007 -0.00001 2.26397 A6 1.95068 -0.00002 -0.00001 -0.00004 -0.00004 1.95063 A7 1.79294 0.00000 0.00005 -0.00008 -0.00003 1.79291 A8 1.79187 -0.00004 0.00009 -0.00021 -0.00012 1.79175 A9 1.87160 0.00000 0.00009 -0.00011 -0.00002 1.87158 A10 1.90134 0.00001 -0.00006 0.00014 0.00008 1.90141 A11 1.92955 0.00000 -0.00001 0.00011 0.00011 1.92965 A12 1.92129 -0.00001 0.00001 -0.00010 -0.00008 1.92121 A13 1.91061 -0.00001 -0.00003 -0.00008 -0.00011 1.91050 A14 1.92864 0.00000 0.00000 0.00003 0.00003 1.92867 A15 1.94037 0.00001 0.00006 -0.00000 0.00006 1.94043 A16 1.94841 -0.00000 0.00004 -0.00006 -0.00002 1.94839 A17 1.85788 -0.00001 -0.00001 -0.00009 -0.00010 1.85778 A18 1.92062 -0.00001 0.00003 -0.00003 -0.00001 1.92061 A19 1.91217 0.00000 -0.00007 0.00010 0.00003 1.91220 A20 1.88225 0.00000 -0.00005 0.00009 0.00004 1.88229 A21 1.92776 0.00002 -0.00003 0.00010 0.00006 1.92783 A22 1.89949 -0.00000 0.00004 -0.00000 0.00004 1.89954 A23 1.87795 -0.00001 -0.00005 -0.00002 -0.00007 1.87789 A24 1.89324 -0.00001 -0.00002 -0.00003 -0.00005 1.89319 A25 1.95317 -0.00000 0.00004 -0.00000 0.00004 1.95321 A26 1.91163 0.00000 0.00002 -0.00005 -0.00003 1.91160 A27 2.13278 -0.00002 -0.00010 -0.00002 -0.00012 2.13266 A28 2.11506 0.00002 0.00006 0.00005 0.00011 2.11516 A29 2.03535 0.00000 0.00005 -0.00003 0.00002 2.03536 A30 1.91663 0.00001 0.00001 0.00004 0.00005 1.91668 A31 1.92914 0.00000 0.00001 -0.00001 0.00000 1.92914 A32 1.91895 -0.00000 0.00001 -0.00005 -0.00004 1.91892 A33 1.90343 -0.00000 -0.00001 0.00001 0.00000 1.90343 A34 1.89933 -0.00000 -0.00002 0.00001 -0.00001 1.89932 A35 1.89592 0.00000 -0.00001 0.00000 -0.00001 1.89591 A36 1.98870 0.00001 -0.00000 0.00002 0.00002 1.98873 A37 2.11409 -0.00000 0.00002 0.00002 0.00003 2.11412 A38 2.18039 -0.00000 -0.00001 -0.00004 -0.00006 2.18033 A39 2.07460 -0.00002 -0.00004 -0.00003 -0.00007 2.07454 A40 2.04854 0.00001 0.00007 -0.00002 0.00006 2.04860 A41 2.16001 0.00001 -0.00004 0.00005 0.00001 2.16002 A42 2.12734 -0.00000 -0.00002 -0.00000 -0.00002 2.12732 A43 2.06248 0.00001 0.00006 -0.00000 0.00006 2.06254 A44 2.09334 -0.00000 -0.00004 0.00000 -0.00004 2.09330 A45 2.00334 0.00001 0.00002 0.00000 0.00002 2.00336 A46 2.07578 -0.00000 0.00000 0.00002 0.00002 2.07580 A47 2.20404 -0.00000 -0.00001 -0.00002 -0.00004 2.20400 A48 2.04234 -0.00000 -0.00001 -0.00001 -0.00002 2.04232 A49 2.11488 0.00000 -0.00000 0.00004 0.00003 2.11492 A50 2.12596 0.00000 0.00002 -0.00003 -0.00001 2.12595 A51 2.06721 -0.00000 -0.00003 0.00002 -0.00001 2.06720 A52 2.12495 -0.00000 -0.00003 0.00001 -0.00001 2.12494 A53 2.09103 0.00000 0.00005 -0.00003 0.00002 2.09105 A54 1.92539 0.00003 -0.00006 0.00014 0.00009 1.92548 A55 2.13954 -0.00002 0.00008 -0.00012 -0.00005 2.13950 A56 2.21823 -0.00001 -0.00002 -0.00002 -0.00004 2.21819 A57 1.92131 0.00001 -0.00005 0.00006 0.00001 1.92132 A58 2.11023 -0.00001 -0.00001 -0.00004 -0.00005 2.11019 A59 2.25159 0.00000 0.00006 -0.00002 0.00004 2.25163 A60 2.06680 0.00000 -0.00004 0.00002 -0.00001 2.06678 A61 2.08226 -0.00000 -0.00000 0.00000 -0.00000 2.08226 A62 2.13413 -0.00000 0.00004 -0.00002 0.00002 2.13415 A63 2.11838 0.00000 0.00002 -0.00004 -0.00002 2.11836 A64 2.08476 -0.00000 0.00000 0.00001 0.00001 2.08477 A65 2.08005 0.00000 -0.00003 0.00004 0.00001 2.08006 A66 2.00130 0.00002 -0.00009 0.00019 0.00009 2.00139 A67 2.12470 -0.00001 0.00004 -0.00011 -0.00007 2.12464 A68 2.15717 -0.00001 0.00005 -0.00008 -0.00003 2.15714 A69 2.10623 -0.00000 0.00001 -0.00002 -0.00001 2.10622 A70 2.09952 0.00000 0.00000 0.00002 0.00003 2.09955 A71 2.07736 -0.00000 -0.00002 -0.00000 -0.00002 2.07734 A72 2.10527 0.00000 0.00001 -0.00000 0.00001 2.10528 A73 2.07632 0.00000 0.00002 0.00000 0.00002 2.07635 A74 2.10159 -0.00000 -0.00003 0.00000 -0.00003 2.10155 A75 2.08709 -0.00001 0.00002 -0.00005 -0.00003 2.08706 A76 2.10304 0.00000 -0.00001 0.00001 -0.00001 2.10303 A77 2.09304 0.00001 -0.00000 0.00004 0.00004 2.09308 A78 2.08778 -0.00001 0.00001 -0.00005 -0.00004 2.08774 A79 2.10329 0.00000 -0.00002 0.00002 -0.00000 2.10328 A80 2.09212 0.00001 0.00001 0.00003 0.00004 2.09216 A81 2.09992 0.00001 -0.00003 0.00008 0.00005 2.09998 A82 2.09100 -0.00000 0.00003 -0.00005 -0.00002 2.09098 A83 2.09225 -0.00001 0.00000 -0.00003 -0.00003 2.09222 A84 3.14154 -0.00001 -0.00007 -0.00013 -0.00019 3.14135 A85 3.14151 0.00000 0.00001 -0.00002 -0.00001 3.14150 D1 0.00621 0.00000 0.00004 0.00004 0.00009 0.00629 D2 -3.13693 -0.00000 -0.00005 -0.00005 -0.00010 -3.13704 D3 -0.00628 -0.00000 0.00000 -0.00005 -0.00005 -0.00632 D4 3.12615 -0.00000 -0.00000 0.00001 0.00001 3.12616 D5 -2.89443 -0.00001 -0.00106 -0.00005 -0.00111 -2.89554 D6 -0.81553 -0.00001 -0.00104 -0.00015 -0.00118 -0.81671 D7 1.30698 -0.00000 -0.00108 0.00005 -0.00103 1.30595 D8 3.02850 0.00000 -0.00009 0.00012 0.00002 3.02852 D9 0.01446 -0.00000 0.00006 -0.00024 -0.00018 0.01428 D10 -1.02101 -0.00000 0.00047 -0.00025 0.00022 -1.02079 D11 1.05561 0.00000 0.00045 -0.00022 0.00023 1.05584 D12 3.12560 -0.00000 0.00047 -0.00029 0.00018 3.12577 D13 1.96417 0.00000 0.00029 0.00017 0.00047 1.96463 D14 -2.24239 0.00001 0.00027 0.00020 0.00047 -2.24192 D15 -0.17241 -0.00000 0.00029 0.00013 0.00042 -0.17199 D16 -0.02035 0.00000 -0.00006 0.00028 0.00022 -0.02013 D17 3.12795 0.00000 -0.00008 0.00023 0.00015 3.12810 D18 -3.01850 -0.00000 0.00010 -0.00011 -0.00001 -3.01851 D19 0.12980 -0.00000 0.00008 -0.00016 -0.00008 0.12972 D20 -0.00423 -0.00000 -0.00008 -0.00002 -0.00010 -0.00433 D21 3.13898 0.00000 0.00002 0.00008 0.00010 3.13908 D22 -0.00083 0.00000 0.00008 -0.00002 0.00006 -0.00077 D23 -3.13472 0.00000 -0.00001 0.00008 0.00006 -3.13466 D24 -0.00431 0.00000 -0.00004 0.00012 0.00008 -0.00423 D25 3.13196 0.00000 -0.00004 0.00012 0.00008 3.13204 D26 0.01634 -0.00000 0.00004 -0.00019 -0.00015 0.01619 D27 -3.13233 -0.00000 0.00005 -0.00014 -0.00009 -3.13242 D28 -0.00737 0.00000 0.00000 0.00004 0.00004 -0.00733 D29 3.13966 0.00000 0.00000 0.00004 0.00004 3.13970 D30 -0.92333 0.00001 0.00007 0.00009 0.00016 -0.92316 D31 1.22871 0.00000 0.00018 0.00001 0.00018 1.22889 D32 -3.00474 0.00000 0.00013 0.00003 0.00016 -3.00458 D33 -2.98933 -0.00000 0.00009 0.00004 0.00013 -2.98920 D34 -0.83730 -0.00000 0.00019 -0.00004 0.00015 -0.83715 D35 1.21244 -0.00000 0.00015 -0.00002 0.00012 1.21256 D36 1.17058 0.00000 0.00010 0.00012 0.00022 1.17080 D37 -2.96057 0.00000 0.00020 0.00004 0.00024 -2.96034 D38 -0.91083 0.00000 0.00015 0.00006 0.00021 -0.91062 D39 1.29117 0.00000 0.00014 0.00013 0.00027 1.29144 D40 -0.78925 0.00000 0.00012 0.00008 0.00020 -0.78905 D41 -2.90016 0.00000 0.00009 0.00016 0.00025 -2.89991 D42 -2.94439 0.00001 0.00021 0.00002 0.00024 -2.94415 D43 1.25837 0.00000 0.00019 -0.00002 0.00017 1.25855 D44 -0.85254 0.00001 0.00016 0.00006 0.00022 -0.85232 D45 -0.83188 -0.00001 0.00019 -0.00012 0.00007 -0.83182 D46 -2.91231 -0.00001 0.00017 -0.00017 0.00000 -2.91230 D47 1.25997 -0.00001 0.00014 -0.00009 0.00005 1.26002 D48 -3.04060 -0.00001 0.00001 -0.00017 -0.00015 -3.04076 D49 0.10265 -0.00001 0.00014 -0.00008 0.00006 0.10271 D50 1.18455 -0.00001 -0.00007 -0.00005 -0.00013 1.18442 D51 -1.95538 -0.00001 0.00006 0.00003 0.00009 -1.95530 D52 -0.93429 0.00001 -0.00007 0.00010 0.00003 -0.93426 D53 2.20896 0.00001 0.00006 0.00018 0.00024 2.20920 D54 1.10766 0.00000 -0.00024 0.00001 -0.00024 1.10742 D55 -0.99318 -0.00000 -0.00025 -0.00003 -0.00027 -0.99345 D56 -3.08618 0.00000 -0.00025 0.00001 -0.00024 -3.08642 D57 -1.06020 0.00000 -0.00035 0.00010 -0.00025 -1.06045 D58 3.12215 -0.00000 -0.00035 0.00007 -0.00028 3.12186 D59 1.02915 0.00000 -0.00036 0.00010 -0.00025 1.02889 D60 -3.12687 -0.00000 -0.00026 -0.00004 -0.00031 -3.12718 D61 1.05548 -0.00000 -0.00027 -0.00007 -0.00034 1.05514 D62 -1.03752 -0.00000 -0.00027 -0.00004 -0.00031 -1.03783 D63 1.86252 -0.00001 -0.00040 -0.00001 -0.00042 1.86210 D64 -1.28080 -0.00001 -0.00051 -0.00012 -0.00063 -1.28143 D65 -2.25746 0.00000 -0.00028 -0.00008 -0.00036 -2.25782 D66 0.88240 -0.00000 -0.00038 -0.00019 -0.00057 0.88183 D67 -0.17247 0.00000 -0.00037 0.00007 -0.00031 -0.17278 D68 2.96739 -0.00000 -0.00048 -0.00004 -0.00052 2.96688 D69 0.00798 -0.00000 0.00002 -0.00002 -0.00000 0.00798 D70 3.14081 0.00000 0.00006 0.00008 0.00014 3.14095 D71 -3.13520 -0.00001 -0.00010 -0.00010 -0.00020 -3.13541 D72 -0.00237 -0.00000 -0.00006 0.00000 -0.00006 -0.00243 D73 3.13999 -0.00000 -0.00008 -0.00002 -0.00009 3.13990 D74 0.00736 -0.00000 -0.00007 -0.00006 -0.00013 0.00723 D75 -0.00003 0.00000 0.00004 0.00006 0.00011 0.00008 D76 -3.13266 0.00000 0.00006 0.00002 0.00008 -3.13259 D77 3.13599 0.00000 0.00008 0.00005 0.00013 3.13612 D78 -0.00381 0.00000 0.00005 0.00005 0.00010 -0.00371 D79 0.00304 -0.00000 0.00004 -0.00005 -0.00001 0.00303 D80 -3.13676 -0.00000 0.00001 -0.00005 -0.00004 -3.13680 D81 0.00157 -0.00000 -0.00000 -0.00008 -0.00008 0.00149 D82 -3.13982 0.00000 -0.00003 0.00003 0.00000 -3.13981 D83 3.13405 -0.00000 -0.00001 -0.00003 -0.00005 3.13401 D84 -0.00734 0.00000 -0.00004 0.00007 0.00003 -0.00730 D85 0.00545 -0.00000 -0.00005 0.00005 0.00001 0.00545 D86 -3.12603 -0.00000 -0.00004 -0.00002 -0.00005 -3.12608 D87 3.13868 -0.00000 0.00005 -0.00005 0.00000 3.13868 D88 0.00720 -0.00000 0.00006 -0.00012 -0.00006 0.00715 D89 -2.95328 -0.00000 -0.00015 -0.00028 -0.00043 -2.95371 D90 0.18853 -0.00000 -0.00012 -0.00039 -0.00051 0.18801 D91 0.19698 -0.00000 -0.00025 -0.00018 -0.00043 0.19656 D92 -2.94439 -0.00000 -0.00022 -0.00028 -0.00051 -2.94490 D93 3.14095 -0.00000 0.00003 -0.00011 -0.00007 3.14088 D94 -0.00133 0.00000 0.00001 0.00003 0.00004 -0.00129 D95 -0.00245 -0.00000 0.00007 -0.00011 -0.00004 -0.00249 D96 3.13845 0.00000 0.00004 0.00003 0.00007 3.13852 D97 3.14003 0.00000 -0.00005 0.00017 0.00012 3.14014 D98 -0.00087 0.00000 -0.00002 0.00003 0.00000 -0.00087 D99 -0.00176 0.00000 -0.00003 0.00006 0.00003 -0.00173 D100 3.14052 -0.00000 0.00000 -0.00008 -0.00008 3.14045 D101 -3.13304 -0.00000 0.00000 -0.00008 -0.00008 -3.13312 D102 0.02212 -0.00000 -0.00000 -0.00011 -0.00011 0.02200 D103 0.00834 0.00000 -0.00002 0.00003 0.00000 0.00834 D104 -3.11969 -0.00000 -0.00003 -0.00001 -0.00003 -3.11972 D105 3.13474 0.00000 -0.00000 0.00007 0.00007 3.13481 D106 -0.00418 0.00000 -0.00001 0.00009 0.00009 -0.00409 D107 -0.00664 -0.00000 0.00002 -0.00003 -0.00001 -0.00665 D108 3.13762 -0.00000 0.00002 -0.00001 0.00001 3.13763 D109 -0.00449 -0.00000 0.00001 -0.00001 -0.00000 -0.00449 D110 -3.13933 0.00000 -0.00000 -0.00000 -0.00000 -3.13933 D111 3.12371 0.00000 0.00002 0.00002 0.00004 3.12375 D112 -0.01113 0.00000 0.00001 0.00003 0.00004 -0.01110 D113 0.00114 0.00000 -0.00000 0.00001 0.00001 0.00115 D114 -3.13880 -0.00000 -0.00000 0.00000 -0.00000 -3.13880 D115 3.14002 0.00000 -0.00000 -0.00000 -0.00001 3.14001 D116 0.00008 -0.00000 -0.00000 -0.00002 -0.00002 0.00006 D117 -0.00113 0.00000 0.00000 -0.00000 0.00000 -0.00113 D118 -3.13949 0.00000 -0.00001 0.00001 0.00001 -3.13948 D119 3.13375 -0.00000 0.00001 -0.00001 0.00000 3.13375 D120 -0.00461 0.00000 0.00001 0.00000 0.00001 -0.00460 D121 0.00280 -0.00000 -0.00001 0.00000 -0.00000 0.00279 D122 3.14115 -0.00000 0.00000 -0.00001 -0.00001 3.14114 D123 -3.14044 0.00000 -0.00001 0.00001 0.00001 -3.14043 D124 -0.00208 -0.00000 -0.00000 -0.00000 -0.00000 -0.00209 Item Value Threshold Converged? Maximum Force 0.000039 0.000002 NO RMS Force 0.000008 0.000001 NO Maximum Displacement 0.003957 0.000006 NO RMS Displacement 0.000846 0.000004 NO Predicted change in Energy=-5.917972D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.754001 -1.555699 2.612504 2 9 0 -3.553135 -0.916097 1.743715 3 9 0 -6.941496 -0.984880 -1.482486 4 8 0 -0.784400 0.301456 -1.227182 5 7 0 -2.197305 2.004253 0.780849 6 7 0 1.567649 -1.039536 0.239346 7 7 0 -1.989395 2.741259 -0.329681 8 7 0 -3.822022 3.467567 0.763386 9 7 0 8.692348 0.789856 -1.726920 10 6 0 -1.505887 -0.181855 -0.120224 11 6 0 -0.868397 -1.541035 0.287634 12 6 0 -1.382422 0.832899 1.041892 13 6 0 -2.976668 -0.398316 -0.489578 14 6 0 -0.781915 -2.492369 -0.908482 15 6 0 0.496914 -1.353499 0.898348 16 6 0 -3.934130 -0.760045 0.456082 17 6 0 -3.422483 -0.242625 -1.802704 18 6 0 2.666577 -0.934750 1.068278 19 6 0 -5.270303 -0.963049 0.158778 20 6 0 -4.755062 -0.437599 -2.154830 21 6 0 -3.299008 2.439954 1.410730 22 6 0 2.412574 -1.176711 2.390847 23 6 0 -5.654180 -0.794477 -1.163065 24 6 0 3.971118 -0.574256 0.481747 25 6 0 -2.987403 3.607668 -0.295305 26 6 0 5.155834 -0.669231 1.223861 27 6 0 4.029994 -0.127201 -0.844413 28 6 0 6.372489 -0.317238 0.661558 29 6 0 5.242398 0.225780 -1.417753 30 6 0 6.417112 0.132618 -0.663560 31 6 0 7.677439 0.496693 -1.252768 32 1 0 -1.522004 -1.972733 1.052972 33 1 0 -0.337152 1.141179 1.122778 34 1 0 -1.711176 0.407465 1.989982 35 1 0 -0.120267 -2.073194 -1.667158 36 1 0 -1.770775 -2.649725 -1.345137 37 1 0 -0.384201 -3.457792 -0.588624 38 1 0 -1.022383 1.237809 -1.345494 39 1 0 -2.697264 0.030097 -2.560323 40 1 0 -5.979982 -1.239367 0.928291 41 1 0 -5.098409 -0.317724 -3.175147 42 1 0 -3.666493 1.987440 2.321296 43 1 0 3.091378 -1.145632 3.230124 44 1 0 -3.109547 4.364320 -1.056837 45 1 0 5.133793 -1.032423 2.245597 46 1 0 3.112164 -0.058613 -1.416322 47 1 0 7.287590 -0.393867 1.237787 48 1 0 5.285494 0.574040 -2.443610 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.440192 0.000000 3 F 8.735871 4.679112 0.000000 4 O 4.534192 4.239641 6.295209 0.000000 5 N 4.973774 3.360629 6.046895 2.987977 0.000000 6 N 2.561313 5.338613 8.681776 3.079140 4.871628 7 N 5.886130 4.485588 6.303679 2.865337 1.348956 8 N 7.042189 4.499983 5.882120 4.818066 2.186617 9 N 9.346100 12.841628 15.736152 9.502475 11.240472 10 C 3.802939 2.864368 5.660959 1.406944 2.463546 11 C 2.835033 3.117457 6.350210 2.386734 3.818158 12 C 3.568827 2.874636 6.370251 2.405984 1.450603 13 C 4.988020 2.363897 4.129137 2.416564 2.827319 14 C 3.953951 4.147101 6.367294 2.811946 5.007672 15 C 1.745082 4.160392 7.818836 2.983039 4.306637 16 C 5.221283 1.351854 3.585086 3.725716 3.280758 17 C 6.217817 3.612163 3.610669 2.754402 3.636518 18 C 2.535382 6.256307 9.941025 4.325112 5.690141 19 C 6.531788 2.337285 2.342457 4.862426 4.316847 20 C 7.370712 4.107584 2.352032 4.144018 4.595973 21 C 5.816905 3.382090 5.776496 4.225518 1.341765 22 C 1.715700 6.006361 10.126111 5.049332 5.827659 23 C 7.476575 3.588671 1.339949 4.991987 4.854037 24 C 3.981607 7.637002 11.095583 5.128574 6.692355 25 C 7.008125 4.994207 6.175415 4.080766 2.086457 26 C 4.700031 8.727962 12.400376 6.498940 7.836608 27 C 4.972224 8.051373 11.023445 4.848572 6.779663 28 C 6.075145 10.002385 13.502032 7.427731 8.879466 29 C 6.289860 9.415952 12.244066 6.030285 7.959020 30 C 6.756762 10.310218 13.430258 7.225507 8.932945 31 C 8.190643 11.709000 14.695615 8.464130 10.194063 32 H 2.790386 2.391464 6.064264 3.303801 4.043080 33 H 3.268493 3.867879 7.411132 2.535248 2.078938 34 H 3.212265 2.281508 6.430622 3.349671 2.061081 35 H 4.398597 4.975692 6.909970 2.504718 5.189643 36 H 4.820198 3.965259 5.433868 3.113891 5.134321 37 H 3.893672 4.684246 7.064871 3.834040 5.915804 38 H 5.159940 4.537315 6.324161 0.973340 2.547394 39 H 6.417485 4.489158 4.495043 2.347327 3.912887 40 H 6.948609 2.580505 2.607895 5.832176 4.985123 41 H 8.323473 5.190485 2.589820 4.773743 5.427512 42 H 5.672690 2.962596 5.833445 4.872443 2.128796 43 H 2.452130 6.812609 11.085715 6.081390 6.625020 44 H 7.964778 5.993551 6.593856 4.684248 3.127170 45 H 4.426175 8.702192 12.637779 6.990311 8.069194 46 H 4.902411 7.426124 10.096455 3.917733 6.105197 47 H 6.776982 10.865082 14.498830 8.468564 9.794029 48 H 7.115793 9.893208 12.363384 6.196581 8.272541 6 7 8 9 10 6 N 0.000000 7 N 5.222141 0.000000 8 N 7.045363 2.254072 0.000000 9 N 7.614080 10.948053 13.037684 0.000000 10 C 3.211157 2.970226 4.411749 10.369652 0.000000 11 C 2.487599 4.469424 5.834067 10.044865 1.555671 12 C 3.585110 2.427234 3.601484 10.448405 1.547734 13 C 4.646860 3.295028 4.150855 11.794435 1.531822 14 C 2.991435 5.402211 6.896248 10.060045 2.546363 15 C 1.295889 4.945384 6.474110 8.868547 2.534058 16 C 5.513135 4.081488 4.240248 12.907193 2.561796 17 C 5.450362 3.623134 4.528793 12.158983 2.551034 18 C 1.380490 6.094703 7.846991 6.862748 4.403276 19 C 6.838854 4.972409 4.700364 14.198033 3.854729 20 C 6.787568 4.591864 4.963554 13.510092 3.842157 21 C 6.096174 2.198841 1.322341 12.504410 3.526044 22 C 2.315528 6.490692 7.942803 7.762664 4.759154 23 C 7.360817 5.160098 5.023250 14.444753 4.321014 24 C 2.460063 6.868680 8.783432 5.387859 5.523941 25 C 6.529231 1.322069 1.355376 12.099841 4.072595 26 C 3.739180 8.068409 9.895808 4.831456 6.813414 27 C 2.840780 6.687754 8.784163 4.832945 5.583315 28 C 4.877137 8.958686 10.874887 3.508878 7.918227 29 C 4.225018 7.733715 9.870676 3.509405 6.883973 30 C 5.070155 8.808282 10.862684 2.596035 7.947830 31 C 6.474252 9.966837 12.046932 1.157931 9.277746 32 H 3.328482 4.934764 5.913611 10.940414 2.141002 33 H 3.027249 2.720257 4.205420 9.475024 2.159030 34 H 3.988637 3.302247 3.914643 11.054179 2.200547 35 H 2.748139 5.334926 7.092994 9.266218 2.808934 36 H 4.030926 5.490141 6.787837 11.020590 2.767844 37 H 3.216087 6.408738 7.849021 10.085731 3.494187 38 H 3.795561 2.056052 4.154175 9.732530 1.936624 39 H 5.212652 3.581514 4.912059 11.445307 2.723672 40 H 7.581643 5.775176 5.180657 15.048094 4.715426 41 H 7.524367 5.207689 5.609781 13.910754 4.717758 42 H 6.394790 3.226233 2.154540 13.059985 3.916003 43 H 3.358238 7.320818 8.669573 7.725883 5.769622 44 H 7.263464 2.101862 2.150581 12.349515 4.910873 45 H 4.091758 8.462419 10.131806 5.636036 7.099713 46 H 2.467584 5.919963 8.078861 5.652860 4.798067 47 H 5.842217 9.917077 11.771117 3.487697 8.900246 48 H 4.860479 7.879691 10.079889 3.488104 7.217503 11 12 13 14 15 11 C 0.000000 12 C 2.543362 0.000000 13 C 2.520848 2.530398 0.000000 14 C 1.530754 3.901535 3.062267 0.000000 15 C 1.507387 2.886667 3.860633 2.489390 0.000000 16 C 3.168129 3.064614 1.393504 3.847005 4.492432 17 C 3.546652 3.662011 1.395453 3.582399 4.887883 18 C 3.670563 4.418107 5.878852 4.269176 2.216228 19 C 4.441560 4.372750 2.449500 4.860400 5.827539 20 C 4.721162 4.817457 2.436655 4.643421 6.143616 21 C 4.797655 2.528234 3.430868 6.003525 5.390904 22 C 3.914205 4.501134 6.160087 4.777163 2.434863 23 C 5.056244 5.075245 2.789193 5.165909 6.511366 24 C 4.938952 5.563653 7.017561 5.310670 3.584810 25 C 5.598138 3.473241 4.010707 6.515414 6.178871 26 C 6.158564 6.711058 8.315459 6.567159 4.720139 27 C 5.222517 5.811556 7.020878 5.362145 4.125975 28 C 7.353090 7.848956 9.420108 7.640793 5.970953 29 C 6.585726 7.092720 8.294821 6.628728 5.511629 30 C 7.535550 8.014467 9.410381 7.666585 6.300542 31 C 8.919444 9.351983 10.718839 8.978514 7.720780 32 H 1.095129 2.809123 2.640890 2.159874 2.117402 33 H 2.859014 1.092780 3.454965 4.186467 2.639972 34 H 2.721198 1.089929 2.898098 4.204005 3.027924 35 H 2.159653 4.168616 3.514390 1.090447 2.735086 36 H 2.170120 4.239976 2.693510 1.092370 3.443231 37 H 2.162459 4.697346 4.011370 1.092028 2.723142 38 H 3.226886 2.448100 2.688630 3.763381 3.749396 39 H 3.731497 3.917812 2.132976 3.572111 4.907088 40 H 5.160402 5.044279 3.426020 5.653640 6.477971 41 H 5.601816 5.737240 3.423530 5.338443 6.998131 42 H 4.941180 2.861262 3.750827 6.230646 5.524547 43 H 4.949183 5.358902 7.156525 5.826162 3.494514 44 H 6.457830 4.456294 4.798139 7.242518 7.037241 45 H 6.333924 6.883996 8.582707 6.861142 4.839299 46 H 4.576669 5.199895 6.168316 4.620057 3.724776 47 H 8.290893 8.758564 10.408593 8.609710 6.866542 48 H 7.057167 7.528402 8.545586 6.969429 6.149356 16 17 18 19 20 16 C 0.000000 17 C 2.373104 0.000000 18 C 6.631338 6.767439 0.000000 19 C 1.383820 2.789420 7.988871 0.000000 20 C 2.755859 1.392040 8.106560 2.427829 0.000000 21 C 3.399224 4.187796 6.862514 4.127205 4.807663 22 C 6.648126 7.246121 1.368302 8.003398 8.519652 23 C 2.362498 2.386242 8.615891 1.386740 1.385414 24 C 7.907473 7.745581 1.475059 9.255233 9.116821 25 C 4.531864 4.157680 7.379730 5.129258 4.790265 26 C 9.122783 9.106569 2.508207 10.484515 10.473541 27 C 8.094384 7.514723 2.483833 9.391515 8.887674 28 C 10.318173 10.100477 3.778958 11.671524 11.479064 29 C 9.417631 8.686066 3.763247 10.696525 10.046519 30 C 10.449816 9.912420 4.266737 11.767429 11.285677 31 C 11.803733 11.138101 5.704824 13.106004 12.500148 32 H 2.765004 3.841872 4.315305 3.983566 4.806173 33 H 4.122789 4.471311 3.651690 5.449133 5.723040 34 H 2.942355 4.211372 4.670739 4.230722 5.211415 35 H 4.558296 3.778093 4.067575 5.575781 4.939060 36 H 3.390484 2.954934 5.334399 4.165733 3.801983 37 H 4.579438 4.587205 4.291657 5.536817 5.538862 38 H 3.964262 2.856782 4.914747 5.015121 4.170720 39 H 3.354528 1.083654 6.547401 3.873032 2.148883 40 H 2.153658 3.872032 8.653056 1.082657 3.413048 41 H 3.838883 2.167480 8.870310 3.400154 1.083192 42 H 3.331565 4.694689 7.086397 3.994256 5.205910 43 H 7.563184 8.281012 2.213257 8.909782 9.542833 44 H 5.406290 4.677412 8.121568 5.876006 5.193431 45 H 9.246826 9.498546 2.735466 10.611543 10.840066 46 H 7.324490 6.548645 2.671965 8.576986 7.910895 47 H 11.254873 11.134322 4.655647 12.617009 12.511484 48 H 9.756509 8.769639 4.633414 10.979978 10.095523 21 22 23 24 25 21 C 0.000000 22 C 6.831036 0.000000 23 C 4.757395 8.823203 0.000000 24 C 7.924847 2.537060 9.767306 0.000000 25 C 2.090744 7.698405 5.219540 8.155569 0.000000 26 C 9.010344 3.024048 11.071111 1.401180 9.322662 27 C 8.086422 3.766222 9.712365 1.400723 7.968351 28 C 10.084702 4.405686 12.173651 2.421771 10.194511 29 C 9.265986 4.947759 10.947200 2.421634 8.968092 30 C 10.199483 5.203851 12.117141 2.791825 10.032770 31 C 11.460928 6.617781 13.394299 4.229928 11.150505 32 H 4.770486 4.231366 4.834665 5.697053 5.925042 33 H 3.246894 3.813345 6.102674 4.681328 3.888233 34 H 2.643436 4.435720 5.189765 5.960454 4.134318 35 H 6.320308 4.866864 5.702054 4.858399 6.509581 36 H 5.986245 5.798944 4.307659 6.372944 6.460441 37 H 6.875822 4.680013 5.932614 5.331911 7.535478 38 H 3.771597 5.620417 5.061325 5.617601 3.252758 39 H 4.683884 7.216710 3.372774 7.354369 4.244232 40 H 4.577967 8.519271 2.162833 9.983294 5.826360 41 H 5.645610 9.387918 2.141179 9.782383 5.306463 42 H 1.081177 6.853593 4.881673 8.263131 3.151651 43 H 7.550076 1.079874 9.793274 2.941766 8.483754 44 H 3.134959 8.548881 5.753228 8.768842 1.080450 45 H 9.157868 2.728911 11.316182 2.161688 9.692288 46 H 7.438963 4.029157 8.800819 2.146242 7.204374 47 H 10.960680 5.070323 13.168675 3.406336 11.132750 48 H 9.593291 5.889887 11.099059 3.406447 9.069671 26 27 28 29 30 26 C 0.000000 27 C 2.416416 0.000000 28 C 1.385761 2.791298 0.000000 29 C 2.790458 1.386808 2.428066 0.000000 30 C 2.407517 2.408017 1.400106 1.399085 0.000000 31 C 3.721769 3.722883 2.455610 2.455615 1.438104 32 H 6.806014 6.150669 8.075697 7.529612 8.390979 33 H 5.784522 4.954856 6.881787 6.198680 7.058915 34 H 6.992999 6.425005 8.224083 7.745828 8.554874 35 H 6.177892 4.657088 7.117737 5.840005 6.972097 36 H 7.648530 6.345295 8.705175 7.580131 8.674530 37 H 6.461669 5.535646 7.555058 6.776044 7.691197 38 H 6.957640 5.257457 7.818604 6.346409 7.551991 39 H 8.745298 6.944428 9.631281 8.023838 9.310213 40 H 11.154318 10.226388 12.389714 11.558217 12.573952 41 H 11.163527 9.423182 12.095529 10.503148 11.794834 42 H 9.278778 8.586579 10.432997 9.821011 10.678427 43 H 2.917881 4.303494 4.248466 5.301926 5.277803 44 H 9.942572 8.437531 10.713490 9.328063 10.431644 45 H 1.084591 3.403815 2.134253 3.874919 3.386357 46 H 3.394113 1.083603 3.874815 2.149134 3.394982 47 H 2.149513 3.875384 1.084123 3.408617 2.156395 48 H 3.874645 2.150686 3.408519 1.084216 2.154992 31 32 33 34 35 31 C 0.000000 32 H 9.800217 0.000000 33 H 8.384048 3.332445 0.000000 34 H 9.933251 2.564979 1.782784 0.000000 35 H 8.220722 3.061710 4.261804 4.696736 0.000000 36 H 9.958777 2.504223 4.745190 4.524708 1.777713 37 H 9.003837 2.488943 4.907305 4.832213 1.774826 38 H 8.731825 4.038545 2.563445 3.505611 3.446741 39 H 10.467181 4.295167 4.513299 4.671194 3.444196 40 H 13.939013 4.519617 6.127508 4.697015 6.462807 41 H 12.945313 5.779855 6.578004 6.219149 5.489772 42 H 11.986704 4.678723 3.638284 2.535617 6.706134 43 H 6.620084 5.167918 4.628739 5.197556 5.929453 44 H 11.461065 6.865116 4.777608 5.186062 7.123894 45 H 4.587688 6.826871 5.993039 6.999444 6.633099 46 H 4.601832 5.588987 4.447955 5.923237 3.817075 47 H 2.673564 8.951867 7.778579 9.065634 8.132355 48 H 2.673105 8.065616 6.682434 8.284797 6.069018 36 37 38 39 40 36 H 0.000000 37 H 1.774224 0.000000 38 H 3.958916 4.798833 0.000000 39 H 3.084883 4.626362 2.395747 0.000000 40 H 4.987485 6.207673 5.990350 4.955623 0.000000 41 H 4.456491 6.226868 4.730888 2.502896 4.297069 42 H 6.208041 6.992255 4.582424 5.347971 4.207728 43 H 6.843672 5.657612 6.598493 8.271638 9.359316 44 H 7.146485 8.296515 3.770231 4.606076 6.601624 45 H 7.948717 6.660592 7.479866 9.249393 11.193486 46 H 5.528293 4.946117 4.333613 5.921660 9.463535 47 H 9.685782 8.460485 8.853890 10.691244 13.298088 48 H 7.835193 7.200145 6.437062 8.002120 11.898282 41 42 43 44 45 41 H 0.000000 42 H 6.129849 0.000000 43 H 10.430031 7.504061 0.000000 44 H 5.510386 4.167916 9.337509 0.000000 45 H 11.601432 9.304319 2.270148 10.391514 0.000000 46 H 8.400840 8.006641 4.771950 7.642071 4.294757 47 H 13.148870 11.262174 4.705609 11.662165 2.462169 48 H 10.447768 10.239145 6.321604 9.314831 4.959072 46 47 48 46 H 0.000000 47 H 4.958919 0.000000 48 H 2.485747 4.300920 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2894137 0.0618067 0.0598600 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3108.1454618370 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : TetraHydroFuran, Eps= 7.425700 Eps(inf)= 1.974025 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-44069.chk" B after Tr= 0.000001 -0.000020 0.000059 Rot= 1.000000 0.000010 -0.000000 0.000005 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 41336832. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 760. Iteration 1 A*A^-1 deviation from orthogonality is 3.11D-15 for 3496 808. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 760. Iteration 1 A^-1*A deviation from orthogonality is 3.33D-15 for 3681 241. Error on total polarization charges = 0.00945 SCF Done: E(RM062X) = -1794.88001251 A.U. after 7 cycles NFock= 7 Conv=0.39D-08 -V/T= 2.0070 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000007488 -0.000002235 0.000012259 2 9 -0.000007269 -0.000005700 0.000002510 3 9 0.000001114 0.000002866 -0.000000942 4 8 -0.000019563 0.000010139 0.000010262 5 7 0.000005107 -0.000001903 0.000005257 6 7 -0.000008090 0.000000961 -0.000003853 7 7 -0.000019123 -0.000008060 -0.000001649 8 7 0.000007341 0.000001697 0.000014047 9 7 0.000003289 0.000003692 -0.000003490 10 6 -0.000004744 0.000005317 -0.000001919 11 6 0.000003656 -0.000009291 0.000001468 12 6 0.000003282 0.000002760 -0.000001967 13 6 0.000009115 0.000005054 0.000010442 14 6 0.000001876 0.000008745 0.000002515 15 6 0.000003687 -0.000006860 -0.000020399 16 6 0.000007122 0.000004531 -0.000009633 17 6 -0.000002081 0.000003036 0.000002740 18 6 0.000015601 0.000003229 0.000005661 19 6 -0.000005728 -0.000001311 -0.000003238 20 6 0.000008096 0.000005041 -0.000000420 21 6 -0.000011444 -0.000010437 0.000003899 22 6 -0.000007195 -0.000006629 -0.000009357 23 6 -0.000003642 -0.000003924 0.000007833 24 6 -0.000006294 0.000000766 -0.000005601 25 6 0.000014024 0.000006530 -0.000011277 26 6 -0.000010896 -0.000002017 -0.000001397 27 6 -0.000000309 -0.000006414 0.000014041 28 6 0.000011945 0.000005049 -0.000012173 29 6 0.000002041 0.000004760 -0.000004297 30 6 -0.000002495 -0.000002105 0.000006203 31 6 -0.000000367 0.000001657 0.000003707 32 1 0.000003826 -0.000003184 -0.000005263 33 1 -0.000001236 0.000001555 0.000000610 34 1 0.000003035 -0.000004695 -0.000000481 35 1 -0.000001125 0.000000717 -0.000002109 36 1 -0.000002114 0.000001757 -0.000003290 37 1 0.000001077 -0.000000772 -0.000002983 38 1 0.000004695 -0.000000737 0.000003458 39 1 0.000000049 0.000001965 -0.000002616 40 1 0.000000779 -0.000001099 -0.000002093 41 1 -0.000000602 0.000002982 0.000001904 42 1 0.000001544 -0.000008050 0.000002857 43 1 -0.000002571 -0.000005088 -0.000001365 44 1 -0.000000768 0.000002479 0.000005552 45 1 0.000001117 -0.000000411 -0.000004374 46 1 -0.000003257 0.000001866 -0.000000123 47 1 -0.000001365 -0.000000306 -0.000004415 48 1 0.000001374 0.000002078 0.000003502 ------------------------------------------------------------------- Cartesian Forces: Max 0.000020399 RMS 0.000006180 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000025373 RMS 0.000004928 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= -3.84D-08 DEPred=-5.92D-08 R= 6.49D-01 Trust test= 6.49D-01 RLast= 2.97D-03 DXMaxT set to 1.50D-01 ITU= 0 0 -1 1 1 0 1 0 0 0 Eigenvalues --- 0.00272 0.00402 0.00493 0.00740 0.00830 Eigenvalues --- 0.00969 0.01070 0.01313 0.01469 0.01527 Eigenvalues --- 0.01578 0.01715 0.01727 0.01790 0.02006 Eigenvalues --- 0.02092 0.02102 0.02149 0.02154 0.02175 Eigenvalues --- 0.02183 0.02185 0.02194 0.02204 0.02208 Eigenvalues --- 0.02215 0.02236 0.02242 0.02272 0.02277 Eigenvalues --- 0.02288 0.02398 0.02448 0.02495 0.02563 Eigenvalues --- 0.02739 0.02823 0.03968 0.04882 0.05065 Eigenvalues --- 0.05457 0.05642 0.05720 0.05829 0.06568 Eigenvalues --- 0.06781 0.07690 0.08318 0.09207 0.12471 Eigenvalues --- 0.14710 0.15843 0.15914 0.15999 0.16000 Eigenvalues --- 0.16000 0.16000 0.16001 0.16002 0.16003 Eigenvalues --- 0.16006 0.16025 0.16072 0.16201 0.16853 Eigenvalues --- 0.17174 0.19126 0.20408 0.21968 0.22260 Eigenvalues --- 0.22590 0.22995 0.23148 0.23540 0.23962 Eigenvalues --- 0.24210 0.24523 0.24631 0.24897 0.24994 Eigenvalues --- 0.25000 0.25173 0.25817 0.25918 0.26464 Eigenvalues --- 0.28088 0.28825 0.29295 0.29586 0.30168 Eigenvalues --- 0.31623 0.32867 0.33114 0.34033 0.34356 Eigenvalues --- 0.34489 0.34571 0.34597 0.34874 0.35257 Eigenvalues --- 0.35366 0.35475 0.35482 0.35518 0.35588 Eigenvalues --- 0.35645 0.35740 0.35886 0.36076 0.36200 Eigenvalues --- 0.36828 0.39312 0.39831 0.41889 0.42503 Eigenvalues --- 0.42998 0.43687 0.45163 0.45678 0.46580 Eigenvalues --- 0.46683 0.47095 0.47391 0.47501 0.47651 Eigenvalues --- 0.48095 0.48854 0.49295 0.49954 0.52398 Eigenvalues --- 0.52836 0.53576 0.54938 0.56629 0.60859 Eigenvalues --- 0.62219 0.65613 1.29275 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 10 9 8 7 6 5 4 3 2 1 RFO step: Lambda=-3.17943256D-08. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. RFO-DIIS uses 7 points instead of 10 DidBck=F Rises=F RFO-DIIS coefs: 0.95596 0.21583 -0.06468 -0.09445 -0.01949 RFO-DIIS coefs: 0.00260 0.00423 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00029298 RMS(Int)= 0.00000001 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 3.29773 0.00001 -0.00001 0.00004 0.00003 3.29776 R2 3.24220 -0.00001 0.00001 -0.00003 -0.00002 3.24219 R3 2.55463 0.00000 0.00000 -0.00000 -0.00000 2.55463 R4 2.53214 -0.00000 -0.00000 0.00000 -0.00000 2.53213 R5 2.65874 -0.00001 0.00000 -0.00002 -0.00001 2.65872 R6 1.83935 -0.00000 0.00000 -0.00000 -0.00000 1.83934 R7 2.54916 0.00000 0.00000 -0.00001 -0.00000 2.54915 R8 2.74124 -0.00001 -0.00001 0.00001 -0.00000 2.74124 R9 2.53557 -0.00000 0.00000 0.00000 0.00000 2.53557 R10 2.44888 -0.00000 0.00000 -0.00000 0.00000 2.44888 R11 2.60875 0.00001 0.00000 0.00001 0.00001 2.60876 R12 2.49835 -0.00001 -0.00000 -0.00001 -0.00001 2.49834 R13 2.49886 0.00000 -0.00000 0.00001 0.00001 2.49887 R14 2.56129 0.00001 0.00000 0.00001 0.00001 2.56130 R15 2.18817 0.00000 0.00000 0.00000 0.00001 2.18818 R16 2.93979 0.00001 0.00002 0.00002 0.00003 2.93982 R17 2.92479 -0.00002 0.00001 -0.00004 -0.00003 2.92477 R18 2.89472 -0.00001 0.00003 -0.00006 -0.00003 2.89469 R19 2.89271 -0.00001 0.00001 -0.00003 -0.00002 2.89268 R20 2.84855 -0.00000 0.00001 -0.00000 0.00000 2.84855 R21 2.06949 -0.00000 -0.00001 0.00000 -0.00001 2.06949 R22 2.06506 -0.00000 0.00000 -0.00000 -0.00000 2.06505 R23 2.05967 -0.00000 -0.00001 0.00001 -0.00000 2.05967 R24 2.63334 0.00000 0.00002 -0.00002 -0.00000 2.63334 R25 2.63702 -0.00000 0.00001 -0.00000 0.00000 2.63703 R26 2.06065 -0.00000 0.00000 -0.00000 -0.00000 2.06065 R27 2.06428 0.00000 -0.00000 0.00001 0.00000 2.06428 R28 2.06363 0.00000 -0.00000 0.00001 0.00000 2.06364 R29 2.61504 0.00001 -0.00001 0.00001 0.00000 2.61504 R30 2.63057 -0.00001 0.00000 -0.00001 -0.00001 2.63056 R31 2.04781 0.00000 -0.00000 0.00000 0.00000 2.04781 R32 2.58572 -0.00000 -0.00000 -0.00000 -0.00000 2.58571 R33 2.78746 -0.00001 0.00001 -0.00002 -0.00001 2.78745 R34 2.62056 -0.00001 0.00001 -0.00001 -0.00000 2.62055 R35 2.04593 -0.00000 0.00000 -0.00001 -0.00000 2.04592 R36 2.61805 0.00000 -0.00000 0.00001 0.00000 2.61806 R37 2.04694 -0.00000 0.00000 -0.00000 -0.00000 2.04694 R38 2.04313 0.00000 -0.00000 -0.00000 -0.00000 2.04313 R39 2.04067 -0.00000 0.00000 -0.00001 -0.00000 2.04066 R40 2.64785 -0.00000 0.00001 -0.00001 0.00000 2.64785 R41 2.64698 -0.00001 0.00002 -0.00004 -0.00002 2.64697 R42 2.04175 0.00000 0.00000 0.00000 0.00000 2.04176 R43 2.61871 0.00001 -0.00001 0.00003 0.00002 2.61873 R44 2.04958 -0.00000 0.00000 -0.00001 -0.00001 2.04957 R45 2.62069 0.00001 -0.00001 0.00002 0.00001 2.62069 R46 2.04771 0.00000 -0.00001 0.00001 0.00000 2.04772 R47 2.64582 -0.00001 0.00002 -0.00003 -0.00001 2.64580 R48 2.04870 -0.00000 0.00000 -0.00001 -0.00001 2.04869 R49 2.64389 -0.00000 0.00000 -0.00000 0.00000 2.64389 R50 2.04887 -0.00000 0.00001 -0.00001 -0.00001 2.04886 R51 2.71762 0.00000 -0.00001 0.00001 -0.00000 2.71762 A1 1.56071 -0.00000 0.00001 -0.00001 -0.00001 1.56070 A2 1.87624 0.00000 -0.00003 0.00003 0.00000 1.87624 A3 2.09757 -0.00001 -0.00000 -0.00001 -0.00001 2.09755 A4 1.91305 0.00000 0.00002 -0.00003 -0.00001 1.91304 A5 2.26397 0.00001 -0.00002 0.00003 0.00002 2.26399 A6 1.95063 -0.00000 0.00001 -0.00001 -0.00001 1.95063 A7 1.79291 0.00001 -0.00001 0.00002 0.00002 1.79293 A8 1.79175 0.00001 0.00002 -0.00001 0.00000 1.79175 A9 1.87158 0.00000 -0.00002 0.00004 0.00002 1.87159 A10 1.90141 -0.00001 -0.00005 -0.00000 -0.00005 1.90136 A11 1.92965 -0.00000 -0.00001 -0.00004 -0.00005 1.92960 A12 1.92121 0.00001 0.00001 0.00006 0.00006 1.92127 A13 1.91050 0.00000 0.00003 -0.00001 0.00002 1.91052 A14 1.92867 -0.00000 0.00004 -0.00005 -0.00000 1.92867 A15 1.94043 -0.00000 0.00001 -0.00001 -0.00001 1.94042 A16 1.94839 0.00001 -0.00001 0.00004 0.00002 1.94841 A17 1.85778 0.00000 0.00000 0.00000 0.00000 1.85778 A18 1.92061 -0.00000 -0.00000 -0.00001 -0.00002 1.92060 A19 1.91220 -0.00000 0.00001 -0.00003 -0.00002 1.91219 A20 1.88229 -0.00000 0.00000 0.00001 0.00001 1.88230 A21 1.92783 -0.00002 -0.00002 -0.00004 -0.00007 1.92776 A22 1.89954 0.00000 0.00000 -0.00001 -0.00001 1.89953 A23 1.87789 0.00001 -0.00000 0.00004 0.00004 1.87793 A24 1.89319 0.00001 -0.00000 -0.00001 -0.00001 1.89318 A25 1.95321 0.00001 0.00002 0.00001 0.00004 1.95324 A26 1.91160 -0.00000 -0.00000 0.00001 0.00001 1.91161 A27 2.13266 0.00003 0.00002 0.00002 0.00004 2.13270 A28 2.11516 -0.00002 -0.00001 -0.00002 -0.00003 2.11513 A29 2.03536 -0.00000 -0.00001 -0.00000 -0.00001 2.03536 A30 1.91668 0.00000 0.00000 0.00001 0.00001 1.91669 A31 1.92914 -0.00000 0.00000 -0.00001 -0.00001 1.92914 A32 1.91892 -0.00000 -0.00000 -0.00001 -0.00001 1.91891 A33 1.90343 -0.00000 0.00000 -0.00000 0.00000 1.90343 A34 1.89932 -0.00000 -0.00000 0.00000 -0.00000 1.89932 A35 1.89591 0.00000 -0.00000 0.00000 0.00000 1.89592 A36 1.98873 -0.00000 -0.00001 0.00001 0.00000 1.98873 A37 2.11412 -0.00000 0.00002 -0.00003 -0.00000 2.11412 A38 2.18033 0.00000 -0.00002 0.00002 0.00000 2.18034 A39 2.07454 0.00001 0.00001 -0.00000 0.00001 2.07455 A40 2.04860 -0.00001 -0.00001 -0.00000 -0.00002 2.04858 A41 2.16002 0.00000 -0.00000 0.00001 0.00000 2.16002 A42 2.12732 0.00000 0.00000 -0.00000 0.00000 2.12732 A43 2.06254 0.00000 -0.00000 0.00002 0.00001 2.06255 A44 2.09330 -0.00000 -0.00000 -0.00001 -0.00002 2.09328 A45 2.00336 -0.00000 -0.00000 -0.00000 -0.00000 2.00335 A46 2.07580 -0.00000 0.00002 -0.00003 -0.00001 2.07578 A47 2.20400 0.00001 -0.00002 0.00003 0.00002 2.20402 A48 2.04232 0.00000 0.00000 -0.00000 -0.00000 2.04232 A49 2.11492 0.00000 0.00001 0.00000 0.00001 2.11492 A50 2.12595 -0.00000 -0.00001 -0.00000 -0.00001 2.12594 A51 2.06720 0.00000 -0.00000 0.00001 0.00000 2.06720 A52 2.12494 -0.00000 0.00000 -0.00000 -0.00000 2.12493 A53 2.09105 -0.00000 0.00000 -0.00001 -0.00000 2.09105 A54 1.92548 -0.00001 -0.00002 0.00002 -0.00000 1.92547 A55 2.13950 -0.00000 0.00001 -0.00003 -0.00002 2.13948 A56 2.21819 0.00001 0.00001 0.00001 0.00002 2.21821 A57 1.92132 0.00001 -0.00001 0.00002 0.00002 1.92134 A58 2.11019 -0.00001 0.00001 -0.00003 -0.00003 2.11016 A59 2.25163 0.00000 -0.00000 0.00001 0.00001 2.25164 A60 2.06678 0.00000 -0.00000 0.00001 0.00001 2.06679 A61 2.08226 -0.00000 0.00000 -0.00000 -0.00000 2.08225 A62 2.13415 -0.00000 0.00000 -0.00001 -0.00001 2.13414 A63 2.11836 0.00001 -0.00002 0.00004 0.00002 2.11838 A64 2.08477 -0.00000 0.00001 -0.00003 -0.00001 2.08475 A65 2.08006 -0.00000 0.00001 -0.00001 -0.00001 2.08005 A66 2.00139 -0.00001 -0.00001 -0.00001 -0.00002 2.00138 A67 2.12464 0.00001 -0.00001 0.00001 0.00001 2.12464 A68 2.15714 0.00000 0.00001 -0.00000 0.00001 2.15715 A69 2.10622 0.00000 -0.00000 0.00001 0.00001 2.10623 A70 2.09955 -0.00000 0.00000 -0.00000 0.00000 2.09955 A71 2.07734 -0.00000 0.00000 -0.00001 -0.00001 2.07733 A72 2.10528 0.00000 -0.00000 0.00001 0.00001 2.10529 A73 2.07635 -0.00000 0.00001 -0.00002 -0.00001 2.07634 A74 2.10155 0.00000 -0.00001 0.00001 0.00000 2.10156 A75 2.08706 -0.00000 -0.00000 -0.00000 -0.00000 2.08705 A76 2.10303 0.00000 -0.00001 0.00001 0.00001 2.10304 A77 2.09308 -0.00000 0.00001 -0.00001 -0.00000 2.09307 A78 2.08774 0.00000 -0.00001 0.00000 -0.00000 2.08774 A79 2.10328 0.00000 -0.00000 0.00001 0.00001 2.10329 A80 2.09216 -0.00000 0.00001 -0.00001 -0.00001 2.09215 A81 2.09998 -0.00000 0.00001 -0.00001 0.00000 2.09998 A82 2.09098 -0.00000 -0.00001 0.00000 -0.00001 2.09098 A83 2.09222 0.00000 -0.00000 0.00001 0.00000 2.09223 A84 3.14135 0.00000 0.00014 -0.00008 0.00006 3.14141 A85 3.14150 0.00000 -0.00000 0.00004 0.00004 3.14154 D1 0.00629 -0.00000 -0.00002 -0.00000 -0.00002 0.00628 D2 -3.13704 0.00000 -0.00001 0.00002 0.00001 -3.13703 D3 -0.00632 0.00000 -0.00000 0.00004 0.00003 -0.00629 D4 3.12616 0.00000 0.00003 -0.00001 0.00001 3.12617 D5 -2.89554 0.00000 -0.00018 0.00010 -0.00008 -2.89562 D6 -0.81671 0.00001 -0.00021 0.00019 -0.00002 -0.81673 D7 1.30595 -0.00000 -0.00020 0.00011 -0.00009 1.30586 D8 3.02852 0.00001 0.00000 0.00015 0.00016 3.02868 D9 0.01428 0.00001 0.00001 0.00017 0.00019 0.01447 D10 -1.02079 0.00001 0.00010 0.00014 0.00023 -1.02056 D11 1.05584 -0.00000 0.00008 0.00009 0.00017 1.05602 D12 3.12577 0.00000 0.00008 0.00012 0.00020 3.12597 D13 1.96463 0.00000 0.00009 0.00010 0.00019 1.96482 D14 -2.24192 -0.00000 0.00007 0.00006 0.00013 -2.24178 D15 -0.17199 0.00000 0.00008 0.00009 0.00016 -0.17183 D16 -0.02013 -0.00001 -0.00002 -0.00020 -0.00022 -0.02035 D17 3.12810 -0.00000 0.00001 -0.00009 -0.00007 3.12803 D18 -3.01851 -0.00001 -0.00001 -0.00017 -0.00018 -3.01869 D19 0.12972 -0.00000 0.00002 -0.00006 -0.00004 0.12969 D20 -0.00433 0.00000 0.00003 -0.00004 -0.00001 -0.00433 D21 3.13908 -0.00000 0.00002 -0.00006 -0.00004 3.13905 D22 -0.00077 0.00000 -0.00004 0.00007 0.00003 -0.00074 D23 -3.13466 0.00000 -0.00004 0.00006 0.00003 -3.13463 D24 -0.00423 -0.00000 -0.00000 -0.00010 -0.00010 -0.00433 D25 3.13204 -0.00000 0.00000 -0.00007 -0.00007 3.13197 D26 0.01619 0.00001 0.00001 0.00013 0.00014 0.01633 D27 -3.13242 0.00000 -0.00002 0.00001 -0.00001 -3.13243 D28 -0.00733 -0.00000 -0.00001 -0.00002 -0.00002 -0.00735 D29 3.13970 -0.00000 -0.00001 -0.00004 -0.00006 3.13965 D30 -0.92316 -0.00000 -0.00019 0.00002 -0.00017 -0.92333 D31 1.22889 -0.00000 -0.00020 0.00002 -0.00018 1.22871 D32 -3.00458 0.00000 -0.00021 0.00005 -0.00015 -3.00473 D33 -2.98920 0.00000 -0.00012 -0.00003 -0.00016 -2.98936 D34 -0.83715 0.00000 -0.00013 -0.00003 -0.00017 -0.83732 D35 1.21256 0.00000 -0.00014 0.00000 -0.00014 1.21243 D36 1.17080 -0.00000 -0.00020 -0.00001 -0.00021 1.17059 D37 -2.96034 -0.00001 -0.00021 -0.00001 -0.00022 -2.96055 D38 -0.91062 -0.00000 -0.00021 0.00002 -0.00019 -0.91081 D39 1.29144 -0.00001 0.00009 -0.00007 0.00002 1.29146 D40 -0.78905 -0.00000 0.00010 -0.00002 0.00007 -0.78897 D41 -2.89991 -0.00001 0.00009 -0.00004 0.00005 -2.89986 D42 -2.94415 -0.00000 0.00003 0.00001 0.00005 -2.94410 D43 1.25855 0.00000 0.00004 0.00006 0.00010 1.25865 D44 -0.85232 -0.00000 0.00003 0.00004 0.00008 -0.85224 D45 -0.83182 0.00000 0.00010 0.00002 0.00011 -0.83170 D46 -2.91230 0.00001 0.00011 0.00006 0.00017 -2.91213 D47 1.26002 0.00001 0.00010 0.00005 0.00014 1.26016 D48 -3.04076 0.00001 0.00011 -0.00001 0.00010 -3.04065 D49 0.10271 0.00000 0.00009 0.00005 0.00013 0.10284 D50 1.18442 0.00000 0.00012 -0.00003 0.00010 1.18452 D51 -1.95530 0.00000 0.00010 0.00002 0.00012 -1.95517 D52 -0.93426 -0.00001 0.00007 -0.00007 0.00000 -0.93426 D53 2.20920 -0.00001 0.00005 -0.00002 0.00003 2.20924 D54 1.10742 0.00000 -0.00001 -0.00002 -0.00003 1.10739 D55 -0.99345 0.00000 -0.00001 -0.00002 -0.00004 -0.99349 D56 -3.08642 0.00000 -0.00001 -0.00002 -0.00003 -3.08645 D57 -1.06045 -0.00000 0.00001 -0.00005 -0.00005 -1.06050 D58 3.12186 -0.00000 0.00000 -0.00006 -0.00005 3.12181 D59 1.02889 -0.00000 0.00001 -0.00005 -0.00004 1.02885 D60 -3.12718 0.00000 0.00000 -0.00004 -0.00004 -3.12722 D61 1.05514 0.00000 -0.00000 -0.00004 -0.00005 1.05509 D62 -1.03783 0.00000 0.00000 -0.00004 -0.00004 -1.03787 D63 1.86210 0.00000 -0.00005 0.00002 -0.00003 1.86208 D64 -1.28143 0.00000 -0.00004 0.00005 0.00001 -1.28142 D65 -2.25782 -0.00000 -0.00005 0.00002 -0.00003 -2.25785 D66 0.88183 0.00000 -0.00004 0.00005 0.00000 0.88184 D67 -0.17278 -0.00000 -0.00004 -0.00001 -0.00005 -0.17283 D68 2.96688 -0.00000 -0.00003 0.00002 -0.00002 2.96686 D69 0.00798 -0.00000 0.00003 -0.00005 -0.00002 0.00796 D70 3.14095 0.00000 -0.00001 0.00003 0.00002 3.14097 D71 -3.13541 -0.00000 0.00005 -0.00010 -0.00005 -3.13546 D72 -0.00243 0.00000 0.00001 -0.00002 -0.00000 -0.00244 D73 3.13990 0.00000 -0.00000 -0.00001 -0.00001 3.13989 D74 0.00723 0.00000 -0.00001 0.00001 0.00000 0.00724 D75 0.00008 0.00000 -0.00002 0.00004 0.00002 0.00009 D76 -3.13259 0.00000 -0.00003 0.00006 0.00003 -3.13256 D77 3.13612 0.00000 -0.00003 0.00007 0.00004 3.13616 D78 -0.00371 0.00000 -0.00002 0.00006 0.00004 -0.00367 D79 0.00303 -0.00000 0.00000 -0.00001 -0.00001 0.00302 D80 -3.13680 -0.00000 0.00001 -0.00002 -0.00001 -3.13681 D81 0.00149 -0.00000 0.00002 -0.00004 -0.00002 0.00148 D82 -3.13981 0.00000 0.00001 -0.00000 0.00000 -3.13981 D83 3.13401 -0.00000 0.00002 -0.00006 -0.00004 3.13397 D84 -0.00730 -0.00000 0.00001 -0.00002 -0.00001 -0.00731 D85 0.00545 -0.00000 0.00002 -0.00007 -0.00005 0.00541 D86 -3.12608 -0.00000 -0.00001 -0.00001 -0.00002 -3.12611 D87 3.13868 -0.00000 0.00002 -0.00006 -0.00004 3.13864 D88 0.00715 -0.00000 -0.00001 -0.00001 -0.00002 0.00713 D89 -2.95371 -0.00000 -0.00007 -0.00013 -0.00020 -2.95392 D90 0.18801 -0.00000 -0.00005 -0.00017 -0.00022 0.18779 D91 0.19656 -0.00000 -0.00007 -0.00014 -0.00021 0.19635 D92 -2.94490 -0.00000 -0.00006 -0.00018 -0.00023 -2.94513 D93 3.14088 0.00000 0.00001 -0.00000 0.00001 3.14088 D94 -0.00129 -0.00000 -0.00001 0.00001 0.00000 -0.00129 D95 -0.00249 0.00000 0.00000 0.00001 0.00001 -0.00249 D96 3.13852 -0.00000 -0.00002 0.00002 0.00001 3.13853 D97 3.14014 -0.00000 -0.00002 0.00003 0.00001 3.14015 D98 -0.00087 0.00000 0.00000 0.00001 0.00001 -0.00086 D99 -0.00173 -0.00000 -0.00001 -0.00001 -0.00002 -0.00174 D100 3.14045 -0.00000 0.00001 -0.00003 -0.00001 3.14043 D101 -3.13312 -0.00000 0.00001 -0.00003 -0.00002 -3.13314 D102 0.02200 -0.00000 -0.00000 -0.00003 -0.00004 0.02197 D103 0.00834 -0.00000 -0.00001 0.00001 0.00000 0.00834 D104 -3.11972 -0.00000 -0.00002 0.00000 -0.00002 -3.11974 D105 3.13481 0.00000 -0.00001 0.00002 0.00002 3.13483 D106 -0.00409 0.00000 -0.00000 0.00003 0.00002 -0.00407 D107 -0.00665 0.00000 0.00001 -0.00001 -0.00000 -0.00665 D108 3.13763 0.00000 0.00001 -0.00001 0.00000 3.13763 D109 -0.00449 -0.00000 0.00001 -0.00001 -0.00000 -0.00449 D110 -3.13933 0.00000 -0.00000 0.00000 -0.00000 -3.13933 D111 3.12375 0.00000 0.00002 -0.00000 0.00002 3.12376 D112 -0.01110 0.00000 0.00001 0.00001 0.00002 -0.01108 D113 0.00115 0.00000 -0.00001 0.00001 0.00001 0.00116 D114 -3.13880 -0.00000 0.00000 -0.00001 -0.00000 -3.13881 D115 3.14001 0.00000 -0.00001 0.00001 0.00000 3.14001 D116 0.00006 -0.00000 0.00000 -0.00001 -0.00001 0.00005 D117 -0.00113 0.00000 -0.00000 0.00001 0.00001 -0.00113 D118 -3.13948 0.00000 -0.00001 0.00002 0.00001 -3.13947 D119 3.13375 0.00000 0.00001 -0.00000 0.00000 3.13375 D120 -0.00460 0.00000 -0.00000 0.00001 0.00000 -0.00459 D121 0.00279 -0.00000 0.00000 -0.00001 -0.00001 0.00279 D122 3.14114 -0.00000 0.00001 -0.00002 -0.00001 3.14113 D123 -3.14043 0.00000 -0.00001 0.00001 0.00000 -3.14043 D124 -0.00209 0.00000 0.00000 0.00000 0.00000 -0.00208 Item Value Threshold Converged? Maximum Force 0.000025 0.000002 NO RMS Force 0.000005 0.000001 NO Maximum Displacement 0.001278 0.000006 NO RMS Displacement 0.000293 0.000004 NO Predicted change in Energy=-1.575060D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.754162 -1.555739 2.612645 2 9 0 -3.553459 -0.916074 1.743658 3 9 0 -6.941221 -0.984787 -1.483162 4 8 0 -0.784304 0.301670 -1.226796 5 7 0 -2.197556 2.004196 0.781040 6 7 0 1.567697 -1.039579 0.239430 7 7 0 -1.989783 2.741036 -0.329623 8 7 0 -3.822250 3.467539 0.763566 9 7 0 8.692230 0.789722 -1.727387 10 6 0 -1.505863 -0.181777 -0.119953 11 6 0 -0.868366 -1.540990 0.287851 12 6 0 -1.382567 0.832943 1.042190 13 6 0 -2.976575 -0.398223 -0.489518 14 6 0 -0.781970 -2.492291 -0.908283 15 6 0 0.496990 -1.353522 0.898487 16 6 0 -3.934210 -0.759961 0.455960 17 6 0 -3.422153 -0.242531 -1.802725 18 6 0 2.666671 -0.934815 1.068316 19 6 0 -5.270329 -0.962972 0.158411 20 6 0 -4.754664 -0.437496 -2.155093 21 6 0 -3.299261 2.439910 1.410912 22 6 0 2.412726 -1.176815 2.390888 23 6 0 -5.653967 -0.794388 -1.163498 24 6 0 3.971173 -0.574312 0.481718 25 6 0 -2.987720 3.607520 -0.295221 26 6 0 5.155919 -0.669065 1.223812 27 6 0 4.029986 -0.127490 -0.844516 28 6 0 6.372542 -0.317081 0.661412 29 6 0 5.242348 0.225483 -1.417956 30 6 0 6.417091 0.132538 -0.663781 31 6 0 7.677378 0.496593 -1.253086 32 1 0 -1.521945 -1.972701 1.053200 33 1 0 -0.337337 1.141344 1.123112 34 1 0 -1.711315 0.407479 1.990267 35 1 0 -0.120385 -2.073107 -1.667008 36 1 0 -1.770865 -2.649646 -1.344858 37 1 0 -0.384224 -3.457716 -0.588465 38 1 0 -1.022369 1.238004 -1.345082 39 1 0 -2.696801 0.030168 -2.560227 40 1 0 -5.980151 -1.239305 0.927785 41 1 0 -5.097823 -0.317625 -3.175473 42 1 0 -3.666675 1.987463 2.321539 43 1 0 3.091563 -1.145782 3.230139 44 1 0 -3.109898 4.364110 -1.056809 45 1 0 5.133939 -1.032061 2.245614 46 1 0 3.112130 -0.059070 -1.416406 47 1 0 7.287665 -0.393538 1.237623 48 1 0 5.285396 0.573559 -2.443874 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.440711 0.000000 3 F 8.736163 4.679104 0.000000 4 O 4.534109 4.239660 6.295103 0.000000 5 N 4.973988 3.360518 6.046733 2.987856 0.000000 6 N 2.561329 5.338931 8.681705 3.079070 4.871862 7 N 5.886293 4.485313 6.303106 2.865066 1.348953 8 N 7.042441 4.499877 5.882089 4.818027 2.186621 9 N 9.346121 12.841915 15.735734 9.502288 11.240756 10 C 3.802969 2.864417 5.660944 1.406936 2.463475 11 C 2.835046 3.117630 6.350229 2.386758 3.818157 12 C 3.568997 2.874698 6.370257 2.405923 1.450600 13 C 4.988151 2.363903 4.129141 2.416502 2.827155 14 C 3.953955 4.147095 6.367058 2.812059 5.007604 15 C 1.745097 4.160746 7.818900 2.982986 4.306814 16 C 5.221627 1.351853 3.585088 3.725673 3.280581 17 C 6.217846 3.612164 3.610666 2.754287 3.636380 18 C 2.535387 6.256713 9.941033 4.325004 5.690432 19 C 6.532162 2.337274 2.342459 4.862360 4.316675 20 C 7.370818 4.107576 2.352031 4.143894 4.595817 21 C 5.817182 3.382006 5.776511 4.225468 1.341767 22 C 1.715691 6.006851 10.126276 5.049213 5.827963 23 C 7.476833 3.588662 1.339948 4.991891 4.853872 24 C 3.981609 7.637367 11.095476 5.128442 6.692646 25 C 7.008325 4.993996 6.175003 4.080628 2.086467 26 C 4.700054 8.728374 12.400330 6.498773 7.836834 27 C 4.972210 8.051654 11.023167 4.848474 6.780029 28 C 6.075176 10.002776 13.501900 7.427558 8.879708 29 C 6.289857 9.416218 12.243707 6.030164 7.959370 30 C 6.756775 10.310539 13.429978 7.225349 8.933239 31 C 8.190657 11.709304 14.695267 8.463967 10.194354 32 H 2.790410 2.391703 6.064459 3.303825 4.043047 33 H 3.268690 3.868009 7.411099 2.535133 2.078929 34 H 3.212501 2.281689 6.430787 3.349632 2.061107 35 H 4.398628 4.975677 6.909562 2.504823 5.189603 36 H 4.820189 3.965077 5.433550 3.114082 5.134175 37 H 3.893654 4.684313 7.064706 3.834125 5.915758 38 H 5.159909 4.537266 6.323976 0.973338 2.547255 39 H 6.417387 4.489172 4.495031 2.347211 3.912812 40 H 6.949090 2.580496 2.607892 5.832122 4.984963 41 H 8.323519 5.190477 2.589815 4.773606 5.427375 42 H 5.672991 2.962650 5.833752 4.872437 2.128785 43 H 2.452102 6.813127 11.085931 6.081260 6.625347 44 H 7.964953 5.993306 6.593293 4.684091 3.127180 45 H 4.426216 8.702660 12.637859 6.990140 8.069365 46 H 4.902375 7.426340 10.096101 3.917688 6.105620 47 H 6.777024 10.865499 14.498739 8.468373 9.794233 48 H 7.115783 9.893421 12.362911 6.196487 8.272929 6 7 8 9 10 6 N 0.000000 7 N 5.222311 0.000000 8 N 7.045592 2.254065 0.000000 9 N 7.614045 10.948368 13.037936 0.000000 10 C 3.211191 2.970013 4.411776 10.369607 0.000000 11 C 2.487601 4.469294 5.834132 10.044819 1.555688 12 C 3.585361 2.427221 3.601498 10.448634 1.547719 13 C 4.646839 3.294582 4.150844 11.794259 1.531803 14 C 2.991413 5.401978 6.896228 10.059970 2.546362 15 C 1.295890 4.945473 6.474309 8.868521 2.534093 16 C 5.513261 4.081044 4.240155 12.907188 2.561805 17 C 5.450163 3.622621 4.528858 12.158515 2.550996 18 C 1.380497 6.094971 7.847273 6.862750 4.403304 19 C 6.838935 4.971904 4.700274 14.197930 3.854732 20 C 6.787377 4.591292 4.963594 13.509550 3.842121 21 C 6.096432 2.198834 1.322345 12.504714 3.526055 22 C 2.315529 6.490980 7.943119 7.762707 4.759177 23 C 7.360758 5.159536 5.023225 14.444402 4.321001 24 C 2.460056 6.868973 8.783703 5.387867 5.523949 25 C 6.529411 1.322066 1.355384 12.100096 4.072517 26 C 3.739201 8.068643 9.896001 4.831473 6.813405 27 C 2.840724 6.688136 8.784519 4.832935 5.583328 28 C 4.877151 8.958945 10.875089 3.508893 7.918213 29 C 4.224970 7.734092 9.871013 3.509387 6.883968 30 C 5.070135 8.808601 10.862949 2.596037 7.947813 31 C 6.474229 9.967161 12.047193 1.157933 9.277720 32 H 3.328486 4.934611 5.913671 10.940384 2.141017 33 H 3.027618 2.720300 4.205363 9.475339 2.159008 34 H 3.988900 3.302259 3.914691 11.054448 2.200559 35 H 2.748146 5.334718 7.092972 9.266154 2.808924 36 H 4.030916 5.489815 6.787752 11.020523 2.767850 37 H 3.216021 6.408536 7.849023 10.085628 3.494188 38 H 3.795590 2.055760 4.154102 9.732448 1.936617 39 H 5.212330 3.581099 4.912205 11.444674 2.723636 40 H 7.581802 5.774706 5.180530 15.048111 4.715440 41 H 7.524090 5.207128 5.609865 13.910022 4.717715 42 H 6.395061 3.226221 2.154555 13.060280 3.916069 43 H 3.358241 7.321156 8.669920 7.725976 5.769639 44 H 7.263608 2.101864 2.150593 12.349743 4.910777 45 H 4.091810 8.462595 10.131939 5.636050 7.099708 46 H 2.467481 5.920405 8.079287 5.652847 4.798093 47 H 5.842242 9.917300 11.771272 3.487720 8.900224 48 H 4.860413 7.880116 10.080278 3.488065 7.217502 11 12 13 14 15 11 C 0.000000 12 C 2.543420 0.000000 13 C 2.520865 2.530367 0.000000 14 C 1.530743 3.901569 3.062153 0.000000 15 C 1.507388 2.886869 3.860674 2.489368 0.000000 16 C 3.168228 3.064620 1.393502 3.846914 4.492625 17 C 3.546594 3.661980 1.395454 3.582180 4.887794 18 C 3.670567 4.418368 5.878861 4.269169 2.216230 19 C 4.441637 4.372765 2.449502 4.860250 5.827711 20 C 4.721121 4.817434 2.436654 4.643169 6.143559 21 C 4.797716 2.528243 3.430854 6.003501 5.391125 22 C 3.914199 4.501373 6.160155 4.777142 2.434857 23 C 5.056264 5.075246 2.789198 5.165691 6.511427 24 C 4.938946 5.563903 7.017514 5.310660 3.584803 25 C 5.598106 3.473250 4.010468 6.515281 6.179004 26 C 6.158594 6.711245 8.315426 6.567229 4.720163 27 C 5.222460 5.811868 7.020770 5.362021 4.125927 28 C 7.353111 7.849156 9.420043 7.640845 5.970973 29 C 6.585668 7.093012 8.294679 6.628609 5.511587 30 C 7.535528 8.014709 9.410262 7.666550 6.300528 31 C 8.919415 9.352220 10.718696 8.978468 7.720762 32 H 1.095125 2.809125 2.641005 2.159850 2.117407 33 H 2.859120 1.092779 3.454913 4.186594 2.640249 34 H 2.721271 1.089929 2.898166 4.204039 3.028155 35 H 2.159652 4.168690 3.514191 1.090447 2.735091 36 H 2.170106 4.239952 2.693371 1.092370 3.443211 37 H 2.162443 4.697390 4.011305 1.092030 2.723086 38 H 3.226916 2.448036 2.688522 3.763467 3.749408 39 H 3.731389 3.917789 2.132986 3.571877 4.906894 40 H 5.160511 5.044312 3.426023 5.653513 6.478214 41 H 5.601744 5.737213 3.423528 5.338156 6.998011 42 H 4.941295 2.861259 3.750970 6.230688 5.524795 43 H 4.949170 5.359133 7.156604 5.826137 3.494505 44 H 6.457770 4.456301 4.797855 7.242345 7.037340 45 H 6.333996 6.884134 8.582722 6.861291 4.839357 46 H 4.576562 5.200257 6.168182 4.619823 3.724687 47 H 8.290932 8.758730 10.408537 8.609801 6.866575 48 H 7.057083 7.528721 8.545410 6.969247 6.149297 16 17 18 19 20 16 C 0.000000 17 C 2.373098 0.000000 18 C 6.631530 6.767267 0.000000 19 C 1.383822 2.789416 7.989036 0.000000 20 C 2.755853 1.392034 8.106411 2.427825 0.000000 21 C 3.399157 4.187846 6.862833 4.127163 4.807707 22 C 6.648407 7.246039 1.368301 8.003689 8.519625 23 C 2.362497 2.386242 8.615900 1.386737 1.385416 24 C 7.907605 7.745322 1.475054 9.255320 9.116562 25 C 4.531557 4.157427 7.379985 5.128887 4.789924 26 C 9.122955 9.106326 2.508217 10.484661 10.473312 27 C 8.094422 7.514371 2.483813 9.391472 8.887282 28 C 10.318308 10.100176 3.778973 11.671616 11.478758 29 C 9.417636 8.685658 3.763237 10.696436 10.046051 30 C 10.449871 9.912042 4.266738 11.767410 11.285258 31 C 11.803760 11.137683 5.704824 13.105945 12.499672 32 H 2.765223 3.841951 4.315314 3.983791 4.806295 33 H 4.122809 4.471210 3.652054 5.449148 5.722949 34 H 2.942495 4.211444 4.671029 4.230888 5.211521 35 H 4.558137 3.777710 4.067602 5.575525 4.938622 36 H 3.390267 2.954758 5.334396 4.165445 3.801729 37 H 4.579422 4.587030 4.291610 5.536750 5.538663 38 H 3.964144 2.856638 4.914737 5.014973 4.170544 39 H 3.354530 1.083656 6.547088 3.873031 2.148870 40 H 2.153663 3.872028 8.653323 1.082656 3.413042 41 H 3.838875 2.167475 8.870064 3.400149 1.083191 42 H 3.331711 4.694914 7.086716 3.994483 5.206186 43 H 7.563492 8.280946 2.213260 8.910116 9.542833 44 H 5.405929 4.677076 8.121793 5.875545 5.192967 45 H 9.247065 9.498373 2.735488 10.611785 10.839934 46 H 7.324473 6.548263 2.671929 8.576870 7.910455 47 H 11.255032 11.134034 4.655666 12.617138 12.511200 48 H 9.756456 8.769177 4.633399 10.979806 10.094970 21 22 23 24 25 21 C 0.000000 22 C 6.831387 0.000000 23 C 4.757406 8.823347 0.000000 24 C 7.925158 2.537065 9.767215 0.000000 25 C 2.090756 7.698693 5.219155 8.155829 0.000000 26 C 9.010593 3.024067 11.071070 1.401180 9.322848 27 C 8.086801 3.766224 9.712129 1.400715 7.968703 28 C 10.084964 4.405720 12.173538 2.421782 10.194711 29 C 9.266350 4.947776 10.946897 2.421635 8.968429 30 C 10.199794 5.203877 12.116903 2.791831 10.033036 31 C 11.461237 6.617809 13.394007 4.229934 11.150771 32 H 4.770528 4.231368 4.834851 5.697054 5.924998 33 H 3.246859 3.813655 6.102639 4.681679 3.888216 34 H 2.643482 4.436013 5.189915 5.960730 4.134359 35 H 6.320297 4.866879 5.701682 4.858421 6.509450 36 H 5.986137 5.798919 4.307360 6.372942 6.460232 37 H 6.875822 4.679955 5.932467 5.331866 7.535366 38 H 3.771514 5.620382 5.061155 5.617574 3.252602 39 H 4.683989 7.216483 3.372770 7.353958 4.244094 40 H 4.577904 8.519681 2.162825 9.983488 5.825985 41 H 5.645684 9.387807 2.141178 9.782004 5.306143 42 H 1.081177 6.853947 4.881957 8.263435 3.151666 43 H 7.550456 1.079872 9.793458 2.941787 8.484086 44 H 3.134973 8.549144 5.752719 8.769074 1.080450 45 H 9.158065 2.728929 11.316247 2.161686 9.692414 46 H 7.439392 4.029144 8.800517 2.146230 7.204797 47 H 10.960905 5.070361 13.168595 3.406346 11.132907 48 H 9.593693 5.889903 11.098662 3.406446 9.070064 26 27 28 29 30 26 C 0.000000 27 C 2.416404 0.000000 28 C 1.385770 2.791296 0.000000 29 C 2.790453 1.386811 2.428062 0.000000 30 C 2.407515 2.408018 1.400099 1.399086 0.000000 31 C 3.721766 3.722886 2.455599 2.455617 1.438103 32 H 6.806059 6.150614 8.075734 7.529560 8.390968 33 H 5.784771 4.955300 6.882052 6.199089 7.059247 34 H 6.993233 6.425319 8.224329 7.746130 8.555148 35 H 6.177989 4.656983 7.117813 5.839901 6.972082 36 H 7.648601 6.345194 8.705231 7.580031 8.674505 37 H 6.461742 5.535451 7.555108 6.775863 7.691130 38 H 6.957540 5.257511 7.818504 6.346431 7.551939 39 H 8.744889 6.943931 9.630811 8.023280 9.309673 40 H 11.154589 10.226437 12.389934 11.558226 12.574046 41 H 11.163173 9.422653 12.095079 10.502521 11.794256 42 H 9.279025 8.586939 10.433255 9.821358 10.678727 43 H 2.917905 4.303530 4.248520 5.301984 5.277864 44 H 9.942727 8.437861 10.713660 9.328380 10.431884 45 H 1.084586 3.403801 2.134251 3.874908 3.386347 46 H 3.394101 1.083605 3.874814 2.149140 3.394986 47 H 2.149522 3.875378 1.084120 3.408608 2.156384 48 H 3.874635 2.150690 3.408508 1.084213 2.154986 31 32 33 34 35 31 C 0.000000 32 H 9.800199 0.000000 33 H 8.384371 3.332485 0.000000 34 H 9.933521 2.564998 1.782788 0.000000 35 H 8.220693 3.061696 4.261987 4.696810 0.000000 36 H 9.958742 2.504176 4.745259 4.524667 1.777713 37 H 9.003761 2.488924 4.907448 4.832263 1.774827 38 H 8.731767 4.038558 2.563317 3.505562 3.446834 39 H 10.466602 4.295187 4.513178 4.671246 3.443766 40 H 13.939069 4.519867 6.127560 4.697204 6.462587 41 H 12.944662 5.779953 6.577891 6.219250 5.489268 42 H 11.987000 4.678830 3.638219 2.535650 6.706184 43 H 6.620151 5.167911 4.629023 5.197840 5.929468 44 H 11.461307 6.865050 4.777592 5.186100 7.123714 45 H 4.587676 6.826964 5.993208 6.999641 6.633272 46 H 4.601840 5.588880 4.448478 5.923572 3.816844 47 H 2.673545 8.951926 7.778793 9.065856 8.132468 48 H 2.673103 8.065534 6.682880 8.285116 6.068840 36 37 38 39 40 36 H 0.000000 37 H 1.774227 0.000000 38 H 3.959048 4.798904 0.000000 39 H 3.084783 4.626143 2.395656 0.000000 40 H 4.987189 6.207637 5.990207 4.955621 0.000000 41 H 4.456245 6.226619 4.730712 2.502877 4.297060 42 H 6.208006 6.992323 4.582374 5.348205 4.207939 43 H 6.843640 5.657550 6.598447 8.271418 9.359784 44 H 7.146241 8.296362 3.770070 4.605863 6.601154 45 H 7.948860 6.660775 7.479733 9.249050 11.193865 46 H 5.528096 4.945783 4.333770 5.921146 9.463496 47 H 9.685876 8.460595 8.853753 10.690779 13.298355 48 H 7.835031 7.199883 6.437136 8.001517 11.898197 41 42 43 44 45 41 H 0.000000 42 H 6.130151 0.000000 43 H 10.429944 7.504436 0.000000 44 H 5.509921 4.167936 9.337824 0.000000 45 H 11.601187 9.304520 2.270137 10.391608 0.000000 46 H 8.400267 8.007042 4.771975 7.642478 4.294742 47 H 13.148440 11.262397 4.705663 11.662288 2.462172 48 H 10.447041 10.239524 6.321665 9.315213 4.959057 46 47 48 46 H 0.000000 47 H 4.958914 0.000000 48 H 2.485758 4.300904 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2894022 0.0618059 0.0598604 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3108.1453320858 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : TetraHydroFuran, Eps= 7.425700 Eps(inf)= 1.974025 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-44069.chk" B after Tr= 0.000001 -0.000011 -0.000035 Rot= 1.000000 -0.000006 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= 41359107. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 1892. Iteration 1 A*A^-1 deviation from orthogonality is 2.40D-15 for 2306 2043. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 2408. Iteration 1 A^-1*A deviation from orthogonality is 1.88D-15 for 1283 584. Error on total polarization charges = 0.00945 SCF Done: E(RM062X) = -1794.88001252 A.U. after 5 cycles NFock= 5 Conv=0.99D-08 -V/T= 2.0070 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000002943 -0.000003487 0.000003854 2 9 -0.000001561 -0.000002109 0.000002225 3 9 -0.000000500 0.000002211 -0.000000740 4 8 -0.000003443 -0.000002372 0.000003382 5 7 -0.000013336 -0.000007620 -0.000001422 6 7 -0.000008845 0.000000917 0.000003605 7 7 -0.000001773 0.000011563 0.000010008 8 7 0.000001787 -0.000009683 0.000004624 9 7 -0.000001756 0.000002749 0.000001932 10 6 0.000002653 0.000001495 -0.000004733 11 6 0.000002102 0.000000532 0.000000002 12 6 0.000003460 -0.000003805 -0.000002694 13 6 -0.000001080 -0.000002938 0.000008732 14 6 0.000000651 0.000003631 -0.000001185 15 6 0.000000619 0.000001770 -0.000015783 16 6 0.000006844 -0.000000499 -0.000007580 17 6 -0.000003073 0.000003147 -0.000000546 18 6 0.000010761 0.000000061 0.000003997 19 6 -0.000006745 -0.000000244 -0.000005317 20 6 0.000004072 0.000002653 -0.000000492 21 6 0.000005656 0.000008852 0.000014730 22 6 -0.000003661 -0.000002745 -0.000006539 23 6 -0.000001259 -0.000001570 0.000006924 24 6 -0.000001094 -0.000003009 -0.000002541 25 6 0.000005846 -0.000001109 -0.000005420 26 6 -0.000004884 0.000000587 -0.000004205 27 6 0.000001147 -0.000001521 0.000004668 28 6 0.000001644 0.000001411 -0.000006762 29 6 0.000000853 0.000002813 -0.000000910 30 6 -0.000001598 0.000000079 0.000004446 31 6 0.000003915 0.000002561 -0.000005465 32 1 0.000000244 -0.000002422 -0.000001922 33 1 0.000000691 0.000000218 0.000003236 34 1 -0.000000512 -0.000003468 0.000000367 35 1 -0.000000553 0.000001522 -0.000002620 36 1 -0.000000853 0.000000647 -0.000003747 37 1 0.000000908 -0.000000375 -0.000004434 38 1 0.000002330 0.000001680 0.000002509 39 1 -0.000000870 0.000002589 0.000000141 40 1 0.000001148 -0.000001377 -0.000000855 41 1 -0.000000711 0.000003315 0.000001394 42 1 -0.000000075 -0.000006047 0.000003306 43 1 -0.000000128 -0.000004594 -0.000001525 44 1 -0.000001307 0.000001422 0.000005859 45 1 0.000000752 -0.000001785 -0.000000918 46 1 -0.000001689 0.000002043 -0.000000513 47 1 -0.000000325 -0.000000768 -0.000002251 48 1 0.000000604 0.000003080 0.000001178 ------------------------------------------------------------------- Cartesian Forces: Max 0.000015783 RMS 0.000004200 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000008958 RMS 0.000002069 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= -1.31D-08 DEPred=-1.58D-08 R= 8.33D-01 Trust test= 8.33D-01 RLast= 1.05D-03 DXMaxT set to 1.50D-01 ITU= 0 0 0 -1 1 1 0 1 0 0 0 Eigenvalues --- 0.00276 0.00407 0.00489 0.00744 0.00781 Eigenvalues --- 0.00964 0.01056 0.01313 0.01460 0.01528 Eigenvalues --- 0.01585 0.01700 0.01723 0.01795 0.02014 Eigenvalues --- 0.02088 0.02102 0.02149 0.02154 0.02172 Eigenvalues --- 0.02183 0.02185 0.02194 0.02203 0.02208 Eigenvalues --- 0.02214 0.02236 0.02243 0.02273 0.02279 Eigenvalues --- 0.02289 0.02399 0.02465 0.02498 0.02574 Eigenvalues --- 0.02790 0.03388 0.04012 0.04886 0.05068 Eigenvalues --- 0.05464 0.05644 0.05721 0.05828 0.06538 Eigenvalues --- 0.07164 0.07891 0.08423 0.09256 0.12522 Eigenvalues --- 0.14728 0.15695 0.15897 0.15999 0.16000 Eigenvalues --- 0.16000 0.16001 0.16001 0.16003 0.16004 Eigenvalues --- 0.16007 0.16030 0.16060 0.16164 0.16928 Eigenvalues --- 0.17419 0.19292 0.20379 0.21965 0.22155 Eigenvalues --- 0.22657 0.22739 0.23487 0.23950 0.24136 Eigenvalues --- 0.24257 0.24531 0.24639 0.24968 0.24989 Eigenvalues --- 0.25031 0.25196 0.25661 0.25992 0.27097 Eigenvalues --- 0.28130 0.28592 0.29300 0.29691 0.30894 Eigenvalues --- 0.31528 0.32593 0.32998 0.33891 0.34403 Eigenvalues --- 0.34486 0.34570 0.34601 0.34869 0.35236 Eigenvalues --- 0.35383 0.35460 0.35480 0.35523 0.35579 Eigenvalues --- 0.35627 0.35709 0.35892 0.36052 0.36147 Eigenvalues --- 0.36605 0.39724 0.39838 0.41890 0.42529 Eigenvalues --- 0.43021 0.43638 0.44856 0.45728 0.46354 Eigenvalues --- 0.46655 0.47025 0.47111 0.47506 0.47618 Eigenvalues --- 0.48042 0.48282 0.49291 0.50031 0.52453 Eigenvalues --- 0.52859 0.53467 0.54868 0.56632 0.60961 Eigenvalues --- 0.62293 0.65850 1.29455 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 11 10 9 8 7 6 5 4 3 2 RFO step: Lambda=-4.29481181D-09. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. RFO-DIIS uses 3 points instead of 10 DidBck=F Rises=F RFO-DIIS coefs: 1.15509 -0.06133 -0.09376 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00017628 RMS(Int)= 0.00000001 Iteration 2 RMS(Cart)= 0.00000002 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29776 0.00000 0.00000 0.00003 0.00003 3.29779 R2 3.24219 -0.00000 -0.00001 -0.00001 -0.00001 3.24217 R3 2.55463 0.00000 -0.00000 0.00001 0.00000 2.55464 R4 2.53213 0.00000 0.00000 -0.00000 -0.00000 2.53213 R5 2.65872 -0.00000 0.00000 -0.00002 -0.00001 2.65871 R6 1.83934 -0.00000 0.00000 -0.00000 -0.00000 1.83934 R7 2.54915 0.00000 -0.00001 0.00001 0.00000 2.54915 R8 2.74124 0.00000 0.00000 0.00000 0.00001 2.74124 R9 2.53557 -0.00000 0.00000 -0.00000 0.00000 2.53557 R10 2.44888 -0.00001 0.00000 -0.00001 -0.00001 2.44887 R11 2.60876 0.00001 0.00000 0.00001 0.00002 2.60878 R12 2.49834 -0.00001 0.00000 -0.00001 -0.00001 2.49833 R13 2.49887 -0.00000 0.00000 -0.00000 0.00000 2.49887 R14 2.56130 0.00000 0.00000 0.00001 0.00001 2.56132 R15 2.18818 -0.00000 0.00000 -0.00000 0.00000 2.18818 R16 2.93982 -0.00000 0.00000 0.00001 0.00001 2.93983 R17 2.92477 0.00000 0.00000 -0.00001 -0.00000 2.92476 R18 2.89469 0.00000 -0.00001 0.00000 -0.00001 2.89468 R19 2.89268 -0.00000 -0.00000 -0.00000 -0.00001 2.89268 R20 2.84855 -0.00000 0.00000 -0.00001 -0.00001 2.84854 R21 2.06949 0.00000 -0.00000 -0.00000 -0.00000 2.06948 R22 2.06505 0.00000 -0.00000 0.00000 0.00000 2.06505 R23 2.05967 0.00000 -0.00000 -0.00000 -0.00000 2.05967 R24 2.63334 -0.00000 -0.00000 -0.00000 -0.00001 2.63333 R25 2.63703 0.00000 0.00000 0.00001 0.00001 2.63703 R26 2.06065 -0.00000 0.00000 -0.00000 -0.00000 2.06065 R27 2.06428 0.00000 -0.00000 0.00000 0.00000 2.06428 R28 2.06364 0.00000 -0.00000 0.00000 0.00000 2.06364 R29 2.61504 0.00001 -0.00000 0.00001 0.00001 2.61505 R30 2.63056 -0.00000 -0.00000 -0.00001 -0.00001 2.63055 R31 2.04781 -0.00000 0.00000 0.00000 0.00000 2.04781 R32 2.58571 -0.00000 0.00000 -0.00001 -0.00001 2.58571 R33 2.78745 -0.00000 -0.00000 -0.00001 -0.00001 2.78744 R34 2.62055 -0.00001 0.00000 -0.00001 -0.00001 2.62054 R35 2.04592 -0.00000 0.00000 -0.00000 -0.00000 2.04592 R36 2.61806 0.00000 0.00000 0.00000 0.00001 2.61806 R37 2.04694 -0.00000 0.00000 -0.00000 -0.00000 2.04693 R38 2.04313 0.00000 -0.00000 0.00000 0.00000 2.04313 R39 2.04066 -0.00000 -0.00000 -0.00000 -0.00000 2.04066 R40 2.64785 -0.00000 0.00000 -0.00001 -0.00000 2.64784 R41 2.64697 -0.00000 0.00000 -0.00001 -0.00001 2.64696 R42 2.04176 0.00000 -0.00000 0.00000 0.00000 2.04176 R43 2.61873 0.00000 0.00000 0.00001 0.00001 2.61874 R44 2.04957 0.00000 -0.00000 0.00000 -0.00000 2.04957 R45 2.62069 0.00000 -0.00000 0.00000 0.00000 2.62070 R46 2.04772 0.00000 -0.00000 0.00000 0.00000 2.04772 R47 2.64580 -0.00000 0.00000 -0.00001 -0.00001 2.64579 R48 2.04869 -0.00000 -0.00000 -0.00000 -0.00000 2.04869 R49 2.64389 -0.00000 0.00000 -0.00000 -0.00000 2.64389 R50 2.04886 -0.00000 -0.00000 -0.00000 -0.00000 2.04886 R51 2.71762 0.00000 -0.00000 0.00001 0.00000 2.71762 A1 1.56070 -0.00000 -0.00000 -0.00000 -0.00001 1.56070 A2 1.87624 0.00000 -0.00001 0.00002 0.00001 1.87625 A3 2.09755 -0.00000 0.00000 -0.00000 0.00000 2.09755 A4 1.91304 0.00000 -0.00000 0.00001 0.00000 1.91304 A5 2.26399 0.00000 0.00000 0.00001 0.00002 2.26400 A6 1.95063 0.00000 -0.00000 0.00001 0.00001 1.95064 A7 1.79293 0.00000 0.00000 0.00001 0.00002 1.79295 A8 1.79175 0.00001 -0.00001 0.00003 0.00002 1.79177 A9 1.87159 -0.00000 0.00000 -0.00002 -0.00002 1.87158 A10 1.90136 0.00000 -0.00000 -0.00001 -0.00001 1.90135 A11 1.92960 0.00000 0.00000 -0.00001 -0.00000 1.92960 A12 1.92127 -0.00000 0.00000 -0.00000 -0.00000 1.92127 A13 1.91052 0.00000 -0.00001 0.00002 0.00001 1.91053 A14 1.92867 0.00000 0.00000 0.00002 0.00002 1.92869 A15 1.94042 0.00000 0.00000 -0.00000 0.00000 1.94043 A16 1.94841 -0.00000 0.00000 -0.00002 -0.00002 1.94840 A17 1.85778 0.00000 -0.00001 0.00002 0.00001 1.85779 A18 1.92060 0.00000 -0.00000 0.00000 -0.00000 1.92060 A19 1.91219 -0.00000 0.00000 0.00000 0.00000 1.91219 A20 1.88230 0.00000 0.00001 0.00000 0.00001 1.88231 A21 1.92776 0.00001 -0.00000 0.00002 0.00002 1.92778 A22 1.89953 -0.00000 0.00000 -0.00002 -0.00001 1.89951 A23 1.87793 -0.00000 -0.00000 0.00000 0.00000 1.87793 A24 1.89318 -0.00000 -0.00001 0.00001 0.00000 1.89318 A25 1.95324 -0.00000 0.00001 -0.00001 -0.00000 1.95324 A26 1.91161 0.00000 -0.00000 -0.00000 -0.00001 1.91160 A27 2.13270 0.00001 -0.00001 0.00004 0.00004 2.13273 A28 2.11513 -0.00000 0.00001 -0.00003 -0.00002 2.11511 A29 2.03536 -0.00000 0.00000 -0.00001 -0.00001 2.03534 A30 1.91669 0.00000 0.00001 0.00000 0.00001 1.91670 A31 1.92914 0.00000 -0.00000 0.00000 0.00000 1.92914 A32 1.91891 0.00000 -0.00000 0.00000 -0.00000 1.91891 A33 1.90343 -0.00000 0.00000 -0.00000 -0.00000 1.90343 A34 1.89932 -0.00000 -0.00000 -0.00000 -0.00000 1.89931 A35 1.89592 -0.00000 -0.00000 -0.00000 -0.00000 1.89591 A36 1.98873 -0.00000 0.00000 -0.00001 -0.00001 1.98872 A37 2.11412 -0.00000 0.00000 -0.00001 -0.00000 2.11412 A38 2.18034 0.00000 -0.00001 0.00002 0.00001 2.18035 A39 2.07455 0.00000 -0.00000 0.00001 0.00001 2.07456 A40 2.04858 -0.00000 0.00000 -0.00002 -0.00002 2.04857 A41 2.16002 0.00000 0.00000 0.00001 0.00001 2.16003 A42 2.12732 0.00000 -0.00000 0.00001 0.00001 2.12733 A43 2.06255 -0.00000 0.00001 -0.00000 0.00000 2.06255 A44 2.09328 -0.00000 -0.00001 -0.00000 -0.00001 2.09327 A45 2.00335 -0.00000 0.00000 -0.00001 -0.00001 2.00334 A46 2.07578 -0.00000 -0.00000 -0.00001 -0.00001 2.07578 A47 2.20402 0.00000 -0.00000 0.00002 0.00002 2.20404 A48 2.04232 0.00000 -0.00000 0.00000 0.00000 2.04232 A49 2.11492 -0.00000 0.00000 -0.00000 0.00000 2.11493 A50 2.12594 0.00000 -0.00000 -0.00000 -0.00000 2.12594 A51 2.06720 0.00000 0.00000 0.00001 0.00001 2.06721 A52 2.12493 -0.00000 -0.00000 0.00000 0.00000 2.12494 A53 2.09105 -0.00000 0.00000 -0.00001 -0.00001 2.09104 A54 1.92547 -0.00000 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3.14015 -0.00000 0.00001 -0.00003 -0.00002 3.14013 D98 -0.00086 -0.00000 0.00000 -0.00000 -0.00000 -0.00086 D99 -0.00174 -0.00000 0.00000 -0.00002 -0.00002 -0.00176 D100 3.14043 0.00000 -0.00001 0.00001 -0.00000 3.14043 D101 -3.13314 0.00000 -0.00001 0.00000 -0.00001 -3.13314 D102 0.02197 -0.00000 -0.00002 -0.00001 -0.00003 0.02194 D103 0.00834 -0.00000 0.00000 -0.00002 -0.00002 0.00833 D104 -3.11974 -0.00000 -0.00001 -0.00003 -0.00003 -3.11977 D105 3.13483 -0.00000 0.00001 -0.00001 0.00000 3.13483 D106 -0.00407 -0.00000 0.00001 -0.00000 0.00001 -0.00406 D107 -0.00665 0.00000 -0.00000 0.00001 0.00001 -0.00664 D108 3.13763 0.00000 0.00000 0.00002 0.00002 3.13765 D109 -0.00449 0.00000 -0.00000 0.00001 0.00001 -0.00448 D110 -3.13933 0.00000 -0.00000 0.00000 0.00000 -3.13933 D111 3.12376 0.00000 0.00001 0.00002 0.00003 3.12379 D112 -0.01108 0.00000 0.00001 0.00001 0.00002 -0.01106 D113 0.00116 0.00000 0.00000 0.00000 0.00000 0.00116 D114 -3.13881 -0.00000 -0.00000 -0.00000 -0.00000 -3.13881 D115 3.14001 -0.00000 -0.00000 -0.00000 -0.00000 3.14001 D116 0.00005 -0.00000 -0.00000 -0.00001 -0.00001 0.00004 D117 -0.00113 0.00000 0.00000 0.00001 0.00001 -0.00112 D118 -3.13947 -0.00000 0.00000 -0.00000 -0.00000 -3.13947 D119 3.13375 0.00000 0.00000 0.00001 0.00001 3.13377 D120 -0.00459 0.00000 0.00000 0.00001 0.00001 -0.00459 D121 0.00279 -0.00000 -0.00000 -0.00001 -0.00001 0.00278 D122 3.14113 -0.00000 -0.00000 -0.00000 -0.00000 3.14113 D123 -3.14043 -0.00000 0.00000 -0.00001 -0.00000 -3.14043 D124 -0.00208 0.00000 0.00000 0.00000 0.00000 -0.00208 Item Value Threshold Converged? Maximum Force 0.000009 0.000002 NO RMS Force 0.000002 0.000001 NO Maximum Displacement 0.001039 0.000006 NO RMS Displacement 0.000176 0.000004 NO Predicted change in Energy=-4.396571D-09 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.754115 -1.555815 2.612612 2 9 0 -3.553578 -0.916043 1.743653 3 9 0 -6.941258 -0.984695 -1.483245 4 8 0 -0.784340 0.301614 -1.226809 5 7 0 -2.197486 2.004155 0.781093 6 7 0 1.567671 -1.039605 0.239410 7 7 0 -1.989738 2.741006 -0.329568 8 7 0 -3.822026 3.467656 0.763794 9 7 0 8.692173 0.789848 -1.727368 10 6 0 -1.505886 -0.181836 -0.119969 11 6 0 -0.868384 -1.541065 0.287787 12 6 0 -1.382529 0.832862 1.042184 13 6 0 -2.976603 -0.398253 -0.489519 14 6 0 -0.781958 -2.492314 -0.908380 15 6 0 0.496963 -1.353592 0.898436 16 6 0 -3.934274 -0.759946 0.455935 17 6 0 -3.422157 -0.242577 -1.802740 18 6 0 2.666641 -0.934835 1.068315 19 6 0 -5.270399 -0.962917 0.158363 20 6 0 -4.754661 -0.437510 -2.155132 21 6 0 -3.299036 2.440021 1.411131 22 6 0 2.412668 -1.176859 2.390874 23 6 0 -5.654005 -0.794353 -1.163552 24 6 0 3.971137 -0.574309 0.481729 25 6 0 -2.987607 3.607556 -0.295101 26 6 0 5.155853 -0.668764 1.223905 27 6 0 4.029978 -0.127752 -0.844588 28 6 0 6.372472 -0.316762 0.661495 29 6 0 5.242331 0.225241 -1.418040 30 6 0 6.417045 0.132580 -0.663785 31 6 0 7.677328 0.496649 -1.253095 32 1 0 -1.521962 -1.972816 1.053112 33 1 0 -0.337289 1.141238 1.123078 34 1 0 -1.711251 0.407389 1.990265 35 1 0 -0.120416 -2.073069 -1.667109 36 1 0 -1.770854 -2.649715 -1.344939 37 1 0 -0.384147 -3.457727 -0.588604 38 1 0 -1.022375 1.237957 -1.345073 39 1 0 -2.696787 0.030077 -2.560242 40 1 0 -5.980247 -1.239204 0.927728 41 1 0 -5.097795 -0.317653 -3.175521 42 1 0 -3.666377 1.987605 2.321804 43 1 0 3.091485 -1.145850 3.230142 44 1 0 -3.109807 4.364144 -1.056688 45 1 0 5.133862 -1.031520 2.245790 46 1 0 3.112140 -0.059548 -1.416535 47 1 0 7.287571 -0.392988 1.237771 48 1 0 5.285401 0.573109 -2.444024 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.440790 0.000000 3 F 8.736188 4.679098 0.000000 4 O 4.534098 4.239695 6.295077 0.000000 5 N 4.973911 3.360516 6.046803 2.987859 0.000000 6 N 2.561335 5.339027 8.681730 3.079062 4.871786 7 N 5.886239 4.485293 6.303124 2.865075 1.348954 8 N 7.042333 4.499889 5.882365 4.818076 2.186610 9 N 9.346140 12.841981 15.735716 9.502275 11.240623 10 C 3.802949 2.864470 5.660951 1.406929 2.463489 11 C 2.835054 3.117767 6.350268 2.386741 3.818173 12 C 3.568931 2.874749 6.370304 2.405907 1.450603 13 C 4.988128 2.363908 4.129151 2.416491 2.827197 14 C 3.953977 4.147262 6.367131 2.812017 5.007621 15 C 1.745113 4.160856 7.818927 2.982970 4.306772 16 C 5.221652 1.351855 3.585091 3.725671 3.280612 17 C 6.217811 3.612164 3.610664 2.754254 3.636457 18 C 2.535394 6.256801 9.941060 4.325006 5.690333 19 C 6.532200 2.337266 2.342460 4.862352 4.316724 20 C 7.370793 4.107568 2.352031 4.143855 4.595899 21 C 5.817069 3.382090 5.776840 4.225543 1.341767 22 C 1.715685 6.006914 10.126285 5.049196 5.827844 23 C 7.476847 3.588654 1.339945 4.991872 4.853949 24 C 3.981614 7.637446 11.095491 5.128441 6.692534 25 C 7.008257 4.993975 6.175096 4.080651 2.086475 26 C 4.700071 8.728429 12.400346 6.498733 7.836592 27 C 4.972210 8.051752 11.023168 4.848515 6.780057 28 C 6.075200 10.002834 13.501906 7.427519 8.879479 29 C 6.289864 9.416307 12.243693 6.030187 7.959371 30 C 6.756791 10.310611 13.429969 7.225338 8.933119 31 C 8.190676 11.709374 14.695251 8.463956 10.194236 32 H 2.790422 2.391878 6.064508 3.303810 4.043096 33 H 3.268634 3.868079 7.411135 2.535112 2.078921 34 H 3.212400 2.281766 6.430874 3.349615 2.061112 35 H 4.398677 4.975802 6.909577 2.504751 5.189573 36 H 4.820197 3.965240 5.433645 3.114083 5.134252 37 H 3.893674 4.684536 7.064841 3.834072 5.915778 38 H 5.159879 4.537283 6.323958 0.973337 2.547259 39 H 6.417335 4.489181 4.495022 2.347175 3.912903 40 H 6.949152 2.580482 2.607893 5.832118 4.984994 41 H 8.323484 5.190467 2.589807 4.773559 5.427466 42 H 5.672842 2.962795 5.834193 4.872510 2.128780 43 H 2.452083 6.813173 11.085933 6.081248 6.625223 44 H 7.964896 5.993264 6.593333 4.684110 3.127190 45 H 4.426243 8.702706 12.637896 6.990086 8.069035 46 H 4.902358 7.426450 10.096096 3.917778 6.105781 47 H 6.777050 10.865543 14.498746 8.468316 9.793935 48 H 7.115788 9.893522 12.362890 6.196538 8.273021 6 7 8 9 10 6 N 0.000000 7 N 5.222251 0.000000 8 N 7.045510 2.254050 0.000000 9 N 7.614043 10.948245 13.037704 0.000000 10 C 3.211180 2.970025 4.411840 10.369586 0.000000 11 C 2.487602 4.469305 5.834198 10.044812 1.555692 12 C 3.585284 2.427224 3.601497 10.448536 1.547717 13 C 4.646838 3.294607 4.150998 11.794244 1.531800 14 C 2.991412 5.401980 6.896334 10.059945 2.546364 15 C 1.295886 4.945443 6.474274 8.868521 2.534080 16 C 5.513302 4.081042 4.240283 12.907202 2.561825 17 C 5.450138 3.622682 4.529108 12.158477 2.550980 18 C 1.380506 6.094895 7.847131 6.862756 4.403295 19 C 6.838980 4.971907 4.700459 14.197943 3.854752 20 C 6.787358 4.591345 4.963896 13.509505 3.842108 21 C 6.096357 2.198838 1.322345 12.504493 3.526158 22 C 2.315525 6.490889 7.942941 7.762734 4.759146 23 C 7.360778 5.159568 5.023498 14.444390 4.321011 24 C 2.460055 6.868882 8.783532 5.387876 5.523935 25 C 6.529346 1.322059 1.355391 12.099923 4.072549 26 C 3.739225 8.068412 9.895655 4.831472 6.813359 27 C 2.840683 6.688198 8.784521 4.832945 5.583349 28 C 4.877169 8.958722 10.874745 3.508884 7.918171 29 C 4.224937 7.734123 9.870979 3.509399 6.883976 30 C 5.070129 8.808495 10.862748 2.596039 7.947794 31 C 6.474222 9.967055 12.046985 1.157934 9.277701 32 H 3.328487 4.934646 5.913775 10.940381 2.141025 33 H 3.027510 2.720299 4.205318 9.475215 2.159007 34 H 3.988811 3.302264 3.914695 11.054335 2.200556 35 H 2.748181 5.334669 7.093013 9.266156 2.808902 36 H 4.030927 5.489878 6.787952 11.020517 2.767885 37 H 3.215978 6.408534 7.849135 10.085547 3.494192 38 H 3.795552 2.055772 4.154145 9.732389 1.936615 39 H 5.212281 3.581196 4.912467 11.444621 2.723616 40 H 7.581866 5.774689 5.180668 15.048140 4.715464 41 H 7.524055 5.207194 5.610201 13.909958 4.717696 42 H 6.394968 3.226222 2.154571 13.060022 3.916178 43 H 3.358239 7.321065 8.669714 7.726030 5.769608 44 H 7.263551 2.101865 2.150605 12.349581 4.910799 45 H 4.091863 8.462275 10.131477 5.636040 7.099650 46 H 2.467397 5.920621 8.079459 5.652864 4.798145 47 H 5.842268 9.917002 11.770828 3.487701 8.900165 48 H 4.860368 7.880250 10.080364 3.488075 7.217531 11 12 13 14 15 11 C 0.000000 12 C 2.543421 0.000000 13 C 2.520876 2.530381 0.000000 14 C 1.530738 3.901562 3.062189 0.000000 15 C 1.507384 2.886821 3.860667 2.489359 0.000000 16 C 3.168297 3.064658 1.393499 3.847019 4.492670 17 C 3.546566 3.662000 1.395458 3.582156 4.887760 18 C 3.670577 4.418282 5.878858 4.269180 2.216240 19 C 4.441705 4.372813 2.449509 4.860360 5.827761 20 C 4.721105 4.817462 2.436657 4.643164 6.143535 21 C 4.797814 2.528256 3.431069 6.003644 5.391100 22 C 3.914195 4.501274 6.160125 4.777147 2.434858 23 C 5.056297 5.075294 2.789210 5.165755 6.511447 24 C 4.938947 5.563811 7.017508 5.310656 3.584804 25 C 5.598139 3.473259 4.010539 6.515321 6.178976 26 C 6.158624 6.711062 8.315398 6.567312 4.720189 27 C 5.222420 5.811878 7.020785 5.361898 4.125895 28 C 7.353133 7.848988 9.420015 7.640904 5.970994 29 C 6.585629 7.093002 8.294683 6.628492 5.511560 30 C 7.535519 8.014617 9.410249 7.666521 6.300525 31 C 8.919405 9.352131 10.718682 8.978432 7.720759 32 H 1.095124 2.809162 2.641011 2.159846 2.117409 33 H 2.859112 1.092780 3.454922 4.186557 2.640193 34 H 2.721273 1.089928 2.898189 4.204046 3.028094 35 H 2.159653 4.168649 3.514191 1.090446 2.735109 36 H 2.170105 4.239988 2.693447 1.092371 3.443205 37 H 2.162439 4.697382 4.011363 1.092032 2.723054 38 H 3.226904 2.448022 2.688525 3.763432 3.749380 39 H 3.731329 3.917807 2.132993 3.571788 4.906835 40 H 5.160600 5.044360 3.426027 5.653652 6.478286 41 H 5.601711 5.737240 3.423531 5.338120 6.997972 42 H 4.941407 2.861261 3.751218 6.230861 5.524759 43 H 4.949162 5.359035 7.156568 5.826138 3.494503 44 H 6.457793 4.456311 4.797901 7.242368 7.037315 45 H 6.334064 6.883890 8.582691 6.861460 4.839414 46 H 4.576480 5.200360 6.168215 4.619585 3.724619 47 H 8.290968 8.758517 10.408499 8.609904 6.866606 48 H 7.057024 7.528773 8.545429 6.969065 6.149257 16 17 18 19 20 16 C 0.000000 17 C 2.373089 0.000000 18 C 6.631567 6.767247 0.000000 19 C 1.383826 2.789411 7.989080 0.000000 20 C 2.755842 1.392029 8.106396 2.427817 0.000000 21 C 3.399370 4.188134 6.862687 4.127432 4.808042 22 C 6.648420 7.245996 1.368298 8.003711 8.519589 23 C 2.362498 2.386245 8.615922 1.386733 1.385419 24 C 7.907633 7.745298 1.475051 9.255354 9.116540 25 C 4.531590 4.157563 7.379888 5.128937 4.790068 26 C 9.122966 9.106287 2.508222 10.484686 10.473283 27 C 8.094463 7.514356 2.483802 9.391508 8.887257 28 C 10.318318 10.100134 3.778982 11.671637 11.478722 29 C 9.417667 8.685631 3.763232 10.696460 10.046013 30 C 10.449889 9.912005 4.266741 11.767429 11.285217 31 C 11.803776 11.137644 5.704829 13.105960 12.499626 32 H 2.765307 3.841921 4.315325 3.983874 4.806280 33 H 4.122849 4.471215 3.651941 5.449195 5.722961 34 H 2.942562 4.211477 4.670921 4.230973 5.211574 35 H 4.558193 3.777643 4.067653 5.575582 4.938567 36 H 3.390393 2.954775 5.334414 4.165576 3.801758 37 H 4.579573 4.587027 4.291581 5.536921 5.538692 38 H 3.964140 2.856640 4.914704 5.014965 4.170532 39 H 3.354525 1.083656 6.547049 3.873026 2.148859 40 H 2.153667 3.872021 8.653386 1.082655 3.413034 41 H 3.838864 2.167471 8.870036 3.400139 1.083191 42 H 3.332007 4.695234 7.086537 3.994865 5.206582 43 H 7.563493 8.280901 2.213258 8.910128 9.542794 44 H 5.405930 4.677183 8.121710 5.875550 5.193073 45 H 9.247077 9.498341 2.735502 10.611819 10.839919 46 H 7.324524 6.548258 2.671905 8.576907 7.910431 47 H 11.255032 11.133984 4.655675 12.617154 12.511160 48 H 9.756496 8.769159 4.633393 10.979832 10.094932 21 22 23 24 25 21 C 0.000000 22 C 6.831199 0.000000 23 C 4.757736 8.823348 0.000000 24 C 7.924985 2.537071 9.767228 0.000000 25 C 2.090778 7.698575 5.219261 8.155709 0.000000 26 C 9.010258 3.024077 11.071077 1.401178 9.322566 27 C 8.086790 3.766236 9.712137 1.400711 7.968749 28 C 10.084636 4.405743 12.173539 2.421788 10.194432 29 C 9.266304 4.947797 10.946893 2.421638 8.968440 30 C 10.199597 5.203903 12.116898 2.791837 10.032889 31 C 11.461036 6.617838 13.393996 4.229942 11.150620 32 H 4.770671 4.231367 4.834889 5.697056 5.925061 33 H 3.246807 3.813547 6.102677 4.681556 3.888205 34 H 2.643492 4.435881 5.189995 5.960617 4.134374 35 H 6.320377 4.866922 5.701692 4.858456 6.509431 36 H 5.986375 5.798919 4.307451 6.372950 6.460348 37 H 6.875969 4.679939 5.932582 5.331812 7.535408 38 H 3.771579 5.620335 5.061149 5.617533 3.252626 39 H 4.684266 7.216424 3.372768 7.353916 4.244266 40 H 4.578130 8.519725 2.162818 9.983539 5.826001 41 H 5.646033 9.387761 2.141175 9.781968 5.306315 42 H 1.081178 6.853713 4.882383 8.263226 3.151692 43 H 7.550233 1.079872 9.793451 2.941806 8.483959 44 H 3.134994 8.549043 5.752778 8.768969 1.080451 45 H 9.157621 2.728932 11.316269 2.161685 9.692028 46 H 7.439537 4.029145 8.800524 2.146220 7.205011 47 H 10.960486 5.070383 13.168593 3.406349 11.132535 48 H 9.593755 5.889926 11.098656 3.406448 9.070193 26 27 28 29 30 26 C 0.000000 27 C 2.416393 0.000000 28 C 1.385775 2.791289 0.000000 29 C 2.790447 1.386813 2.428055 0.000000 30 C 2.407516 2.408018 1.400093 1.399085 0.000000 31 C 3.721767 3.722891 2.455593 2.455622 1.438105 32 H 6.806096 6.150574 8.075765 7.529522 8.390963 33 H 5.784538 4.955307 6.881840 6.199071 7.059129 34 H 6.993035 6.425300 8.224148 7.746097 8.555040 35 H 6.178110 4.656883 7.117907 5.839804 6.972082 36 H 7.648687 6.345100 8.705298 7.579939 8.674493 37 H 6.461819 5.535228 7.555151 6.775652 7.691044 38 H 6.957423 5.257558 7.818391 6.346452 7.551886 39 H 8.744833 6.943899 9.630750 8.023235 9.309618 40 H 11.154634 10.226487 12.389974 11.558265 12.574083 41 H 11.163133 9.422608 12.095029 10.502460 11.794196 42 H 9.278654 8.586888 10.432892 9.821274 10.678495 43 H 2.917912 4.303570 4.248554 5.302039 5.277916 44 H 9.942455 8.437929 10.713387 9.328414 10.431751 45 H 1.084584 3.403791 2.134251 3.874901 3.386342 46 H 3.394088 1.083606 3.874808 2.149144 3.394988 47 H 2.149527 3.875369 1.084118 3.408599 2.156375 48 H 3.874627 2.150695 3.408496 1.084210 2.154979 31 32 33 34 35 31 C 0.000000 32 H 9.800193 0.000000 33 H 8.384257 3.332519 0.000000 34 H 9.933417 2.565046 1.782785 0.000000 35 H 8.220685 3.061696 4.261918 4.696787 0.000000 36 H 9.958724 2.504155 4.745266 4.524713 1.777712 37 H 9.003667 2.488939 4.907396 4.832276 1.774825 38 H 8.731714 4.038557 2.563293 3.505549 3.446757 39 H 10.466546 4.295128 4.513176 4.671270 3.443632 40 H 13.939101 4.519980 6.127614 4.697295 6.462672 41 H 12.944596 5.779921 6.577898 6.219302 5.489180 42 H 11.986763 4.678999 3.638146 2.535649 6.706291 43 H 6.620209 5.167903 4.628928 5.197703 5.929511 44 H 11.461168 6.865098 4.777590 5.186116 7.123678 45 H 4.587670 6.827043 5.992900 6.999381 6.633478 46 H 4.601849 5.588797 4.448604 5.923632 3.816604 47 H 2.673533 8.951974 7.778528 9.065631 8.132605 48 H 2.673101 8.065475 6.682936 8.285139 6.068666 36 37 38 39 40 36 H 0.000000 37 H 1.774227 0.000000 38 H 3.959068 4.798857 0.000000 39 H 3.084736 4.626060 2.395676 0.000000 40 H 4.987339 6.207854 5.990196 4.955615 0.000000 41 H 4.456241 6.226611 4.730699 2.502863 4.297049 42 H 6.208281 6.992506 4.582434 5.348495 4.208294 43 H 6.843633 5.657527 6.598407 8.271362 9.359815 44 H 7.146335 8.296384 3.770091 4.606018 6.601124 45 H 7.949025 6.660983 7.479578 9.249000 11.193920 46 H 5.527904 4.945413 4.333917 5.921125 9.463544 47 H 9.685984 8.460705 8.853603 10.690711 13.298392 48 H 7.834878 7.199583 6.437217 8.001482 11.898236 41 42 43 44 45 41 H 0.000000 42 H 6.130560 0.000000 43 H 10.429896 7.504152 0.000000 44 H 5.510061 4.167964 9.337717 0.000000 45 H 11.601165 9.304037 2.270094 10.391229 0.000000 46 H 8.400219 8.007141 4.772010 7.642720 4.294731 47 H 13.148389 11.261942 4.705687 11.661918 2.462172 48 H 10.446976 10.239543 6.321728 9.315373 4.959048 46 47 48 46 H 0.000000 47 H 4.958906 0.000000 48 H 2.485770 4.300889 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2893939 0.0618061 0.0598611 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3108.1397334156 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : TetraHydroFuran, Eps= 7.425700 Eps(inf)= 1.974025 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-44069.chk" B after Tr= -0.000016 0.000006 0.000005 Rot= 1.000000 -0.000007 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= 41336832. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 241. Iteration 1 A*A^-1 deviation from orthogonality is 2.52D-15 for 1471 492. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 241. Iteration 1 A^-1*A deviation from orthogonality is 3.58D-15 for 1471 492. Error on total polarization charges = 0.00945 SCF Done: E(RM062X) = -1794.88001253 A.U. after 5 cycles NFock= 5 Conv=0.55D-08 -V/T= 2.0070 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000303 -0.000004870 -0.000002316 2 9 0.000002562 -0.000001850 -0.000000174 3 9 -0.000001682 0.000001013 -0.000000705 4 8 -0.000000246 -0.000000163 -0.000001750 5 7 -0.000004430 0.000001701 0.000004315 6 7 -0.000004789 -0.000001886 0.000004181 7 7 -0.000001707 -0.000003496 0.000000629 8 7 0.000000927 -0.000001221 0.000007315 9 7 -0.000003623 -0.000000263 0.000001591 10 6 0.000003348 0.000001172 -0.000001305 11 6 0.000001278 0.000003876 0.000000164 12 6 0.000003496 -0.000001257 -0.000000461 13 6 -0.000003682 -0.000002243 0.000003854 14 6 -0.000000222 0.000000496 -0.000002718 15 6 0.000002811 0.000002670 -0.000006940 16 6 0.000004953 0.000000021 -0.000001028 17 6 -0.000001281 0.000001997 -0.000001155 18 6 0.000003075 0.000000497 0.000000310 19 6 -0.000004589 -0.000000415 -0.000005008 20 6 0.000000073 0.000001759 -0.000000992 21 6 0.000000395 -0.000000302 -0.000001225 22 6 -0.000000104 -0.000002740 -0.000002790 23 6 0.000001593 0.000001145 0.000004457 24 6 0.000000811 -0.000002395 -0.000000948 25 6 0.000002557 -0.000001508 0.000009732 26 6 0.000000296 0.000001352 -0.000004157 27 6 0.000001016 0.000001360 -0.000001790 28 6 -0.000003656 -0.000001350 -0.000001941 29 6 0.000000004 0.000001125 0.000001061 30 6 -0.000000620 -0.000000424 -0.000000263 31 6 0.000004243 0.000007663 -0.000003922 32 1 -0.000000977 -0.000002448 -0.000000185 33 1 0.000000794 -0.000001715 0.000003047 34 1 -0.000001967 -0.000003459 0.000001340 35 1 -0.000000340 0.000001951 -0.000002198 36 1 -0.000000727 0.000001138 -0.000003533 37 1 0.000000096 0.000000301 -0.000004641 38 1 0.000001396 0.000002591 0.000002442 39 1 -0.000000730 0.000003072 0.000001202 40 1 0.000001350 -0.000001643 0.000000322 41 1 -0.000000448 0.000003594 0.000000733 42 1 -0.000001198 -0.000003708 0.000002515 43 1 0.000001067 -0.000004153 -0.000001570 44 1 -0.000001380 0.000000989 0.000006644 45 1 0.000000753 -0.000002419 0.000000012 46 1 -0.000000178 0.000002097 -0.000000810 47 1 0.000000405 -0.000001176 -0.000000820 48 1 -0.000000421 0.000003526 -0.000000519 ------------------------------------------------------------------- Cartesian Forces: Max 0.000009732 RMS 0.000002628 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000006196 RMS 0.000001351 Search for a local minimum. Step number 12 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 DE= -4.65D-09 DEPred=-4.40D-09 R= 1.06D+00 Trust test= 1.06D+00 RLast= 7.30D-04 DXMaxT set to 1.50D-01 ITU= 0 0 0 0 -1 1 1 0 1 0 0 0 Eigenvalues --- 0.00234 0.00386 0.00485 0.00613 0.00749 Eigenvalues --- 0.00930 0.01027 0.01314 0.01370 0.01514 Eigenvalues --- 0.01629 0.01703 0.01725 0.01795 0.02022 Eigenvalues --- 0.02086 0.02104 0.02150 0.02153 0.02172 Eigenvalues --- 0.02183 0.02185 0.02197 0.02202 0.02209 Eigenvalues --- 0.02214 0.02236 0.02251 0.02272 0.02279 Eigenvalues --- 0.02288 0.02408 0.02486 0.02502 0.02561 Eigenvalues --- 0.02791 0.03861 0.04397 0.04887 0.05117 Eigenvalues --- 0.05505 0.05646 0.05721 0.05826 0.07066 Eigenvalues --- 0.07205 0.07899 0.08425 0.09254 0.12483 Eigenvalues --- 0.14733 0.15721 0.15946 0.15999 0.16000 Eigenvalues --- 0.16000 0.16001 0.16002 0.16003 0.16007 Eigenvalues --- 0.16021 0.16044 0.16135 0.16195 0.16946 Eigenvalues --- 0.17395 0.19307 0.20368 0.21977 0.22215 Eigenvalues --- 0.22659 0.22830 0.23461 0.23987 0.24100 Eigenvalues --- 0.24262 0.24497 0.24585 0.24899 0.24986 Eigenvalues --- 0.25030 0.25157 0.25776 0.26013 0.26969 Eigenvalues --- 0.28147 0.29012 0.29318 0.30283 0.31068 Eigenvalues --- 0.31570 0.32877 0.33710 0.34068 0.34476 Eigenvalues --- 0.34565 0.34583 0.34726 0.34882 0.35226 Eigenvalues --- 0.35442 0.35479 0.35513 0.35524 0.35611 Eigenvalues --- 0.35678 0.35744 0.35891 0.36096 0.36300 Eigenvalues --- 0.37511 0.39635 0.39801 0.41891 0.42590 Eigenvalues --- 0.43014 0.43730 0.44822 0.45834 0.46264 Eigenvalues --- 0.46658 0.46849 0.47197 0.47512 0.47600 Eigenvalues --- 0.48030 0.48891 0.49307 0.51298 0.52654 Eigenvalues --- 0.53090 0.53662 0.55456 0.56673 0.60864 Eigenvalues --- 0.63232 0.65827 1.29984 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 12 11 10 9 8 7 6 5 4 3 RFO step: Lambda=-1.72549769D-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: 2.02803 -1.02803 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00025964 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 3.29779 -0.00000 0.00003 -0.00000 0.00003 3.29782 R2 3.24217 0.00000 -0.00001 0.00000 -0.00001 3.24217 R3 2.55464 0.00000 0.00000 0.00000 0.00000 2.55464 R4 2.53213 0.00000 -0.00000 0.00000 -0.00000 2.53213 R5 2.65871 0.00000 -0.00001 0.00001 -0.00001 2.65870 R6 1.83934 0.00000 -0.00000 0.00000 -0.00000 1.83934 R7 2.54915 -0.00000 0.00000 -0.00001 -0.00001 2.54915 R8 2.74124 0.00000 0.00001 -0.00000 0.00000 2.74125 R9 2.53557 -0.00000 0.00000 0.00000 0.00000 2.53557 R10 2.44887 -0.00001 -0.00001 -0.00001 -0.00001 2.44886 R11 2.60878 0.00000 0.00002 0.00000 0.00002 2.60880 R12 2.49833 -0.00000 -0.00001 0.00000 -0.00001 2.49832 R13 2.49887 -0.00000 0.00000 -0.00001 -0.00001 2.49886 R14 2.56132 -0.00000 0.00001 -0.00000 0.00001 2.56133 R15 2.18818 -0.00000 0.00000 -0.00000 -0.00000 2.18818 R16 2.93983 -0.00000 0.00001 -0.00001 0.00000 2.93983 R17 2.92476 -0.00000 -0.00000 -0.00000 -0.00001 2.92475 R18 2.89468 0.00000 -0.00001 0.00000 -0.00000 2.89468 R19 2.89268 0.00000 -0.00001 0.00000 -0.00000 2.89267 R20 2.84854 -0.00000 -0.00001 -0.00000 -0.00001 2.84854 R21 2.06948 0.00000 -0.00000 0.00001 0.00000 2.06949 R22 2.06505 0.00000 0.00000 0.00000 0.00000 2.06506 R23 2.05967 0.00000 -0.00000 0.00000 0.00000 2.05967 R24 2.63333 -0.00001 -0.00001 -0.00001 -0.00001 2.63332 R25 2.63703 0.00000 0.00001 0.00000 0.00001 2.63704 R26 2.06065 -0.00000 -0.00000 -0.00000 -0.00000 2.06064 R27 2.06428 0.00000 0.00000 0.00000 0.00000 2.06428 R28 2.06364 0.00000 0.00000 -0.00000 0.00000 2.06364 R29 2.61505 0.00000 0.00001 0.00000 0.00001 2.61506 R30 2.63055 0.00000 -0.00001 0.00000 -0.00001 2.63055 R31 2.04781 -0.00000 0.00000 -0.00000 -0.00000 2.04781 R32 2.58571 -0.00000 -0.00001 0.00000 -0.00001 2.58570 R33 2.78744 0.00000 -0.00001 0.00000 -0.00000 2.78744 R34 2.62054 -0.00000 -0.00001 -0.00000 -0.00001 2.62053 R35 2.04592 -0.00000 -0.00000 0.00000 -0.00000 2.04592 R36 2.61806 0.00000 0.00001 0.00000 0.00001 2.61807 R37 2.04693 -0.00000 -0.00000 0.00000 -0.00000 2.04693 R38 2.04313 0.00000 0.00000 -0.00000 0.00000 2.04313 R39 2.04066 0.00000 -0.00000 0.00000 0.00000 2.04066 R40 2.64784 -0.00000 -0.00000 -0.00000 -0.00001 2.64784 R41 2.64696 0.00000 -0.00001 0.00001 -0.00000 2.64696 R42 2.04176 -0.00000 0.00000 -0.00000 -0.00000 2.04176 R43 2.61874 -0.00000 0.00001 -0.00001 0.00000 2.61874 R44 2.04957 0.00000 -0.00000 0.00000 0.00000 2.04957 R45 2.62070 -0.00000 0.00000 -0.00000 0.00000 2.62070 R46 2.04772 0.00000 0.00000 -0.00000 0.00000 2.04772 R47 2.64579 0.00000 -0.00001 0.00000 -0.00001 2.64579 R48 2.04869 0.00000 -0.00000 0.00000 -0.00000 2.04868 R49 2.64389 -0.00000 -0.00000 -0.00000 -0.00000 2.64389 R50 2.04886 0.00000 -0.00001 0.00000 -0.00000 2.04886 R51 2.71762 0.00000 0.00000 0.00000 0.00001 2.71763 A1 1.56070 0.00000 -0.00001 0.00000 -0.00000 1.56069 A2 1.87625 0.00000 0.00001 -0.00000 0.00001 1.87626 A3 2.09755 -0.00000 0.00000 -0.00001 -0.00001 2.09755 A4 1.91304 0.00000 0.00000 0.00000 0.00001 1.91305 A5 2.26400 0.00000 0.00002 0.00000 0.00002 2.26402 A6 1.95064 0.00000 0.00001 0.00001 0.00001 1.95065 A7 1.79295 -0.00000 0.00002 -0.00002 -0.00000 1.79295 A8 1.79177 -0.00000 0.00002 -0.00002 0.00000 1.79177 A9 1.87158 -0.00000 -0.00002 0.00001 -0.00000 1.87157 A10 1.90135 0.00000 -0.00001 0.00002 0.00001 1.90136 A11 1.92960 0.00000 -0.00000 0.00002 0.00002 1.92962 A12 1.92127 -0.00000 -0.00000 -0.00002 -0.00002 1.92125 A13 1.91053 -0.00000 0.00001 -0.00002 -0.00001 1.91052 A14 1.92869 -0.00000 0.00002 -0.00002 0.00000 1.92869 A15 1.94043 -0.00000 0.00000 -0.00000 0.00000 1.94043 A16 1.94840 -0.00000 -0.00002 0.00001 -0.00001 1.94839 A17 1.85779 0.00000 0.00001 -0.00001 -0.00000 1.85779 A18 1.92060 0.00000 -0.00000 0.00001 0.00001 1.92060 A19 1.91219 -0.00000 0.00000 -0.00000 -0.00000 1.91219 A20 1.88231 -0.00000 0.00001 -0.00000 0.00000 1.88231 A21 1.92778 0.00000 0.00002 -0.00001 0.00001 1.92779 A22 1.89951 0.00000 -0.00002 0.00002 0.00000 1.89952 A23 1.87793 -0.00000 0.00000 -0.00002 -0.00001 1.87792 A24 1.89318 0.00000 0.00000 0.00001 0.00001 1.89319 A25 1.95324 -0.00000 -0.00000 -0.00001 -0.00001 1.95323 A26 1.91160 0.00000 -0.00001 0.00000 -0.00000 1.91160 A27 2.13273 -0.00001 0.00004 -0.00002 0.00001 2.13274 A28 2.11511 0.00001 -0.00002 0.00002 -0.00000 2.11510 A29 2.03534 0.00000 -0.00001 0.00000 -0.00001 2.03533 A30 1.91670 -0.00000 0.00001 -0.00000 0.00001 1.91671 A31 1.92914 0.00000 0.00000 0.00000 0.00000 1.92915 A32 1.91891 0.00000 -0.00000 0.00000 0.00000 1.91891 A33 1.90343 -0.00000 -0.00000 -0.00000 -0.00000 1.90343 A34 1.89931 -0.00000 -0.00000 -0.00000 -0.00000 1.89931 A35 1.89591 -0.00000 -0.00000 -0.00000 -0.00000 1.89591 A36 1.98872 -0.00000 -0.00001 -0.00000 -0.00001 1.98871 A37 2.11412 -0.00000 -0.00000 -0.00000 -0.00001 2.11411 A38 2.18035 0.00000 0.00001 0.00000 0.00002 2.18036 A39 2.07456 -0.00000 0.00001 -0.00001 -0.00000 2.07456 A40 2.04857 0.00000 -0.00002 0.00001 -0.00001 2.04856 A41 2.16003 0.00000 0.00001 -0.00000 0.00001 2.16004 A42 2.12733 -0.00000 0.00001 -0.00000 0.00000 2.12733 A43 2.06255 0.00000 0.00000 -0.00000 0.00000 2.06256 A44 2.09327 0.00000 -0.00001 0.00000 -0.00001 2.09326 A45 2.00334 -0.00000 -0.00001 -0.00000 -0.00002 2.00332 A46 2.07578 -0.00000 -0.00001 0.00000 -0.00001 2.07577 A47 2.20404 0.00000 0.00002 0.00000 0.00002 2.20406 A48 2.04232 -0.00000 0.00000 -0.00000 0.00000 2.04232 A49 2.11493 -0.00000 0.00000 -0.00001 -0.00000 2.11492 A50 2.12594 0.00000 -0.00000 0.00001 0.00000 2.12594 A51 2.06721 -0.00000 0.00001 -0.00000 0.00001 2.06721 A52 2.12494 0.00000 0.00000 0.00000 0.00000 2.12494 A53 2.09104 0.00000 -0.00001 0.00000 -0.00001 2.09103 A54 1.92546 0.00000 -0.00001 0.00001 -0.00001 1.92546 A55 2.13946 0.00000 -0.00001 0.00000 -0.00001 2.13945 A56 2.21824 -0.00000 0.00003 -0.00001 0.00002 2.21826 A57 1.92135 -0.00000 0.00002 -0.00000 0.00002 1.92137 A58 2.11014 0.00000 -0.00002 0.00000 -0.00002 2.11012 A59 2.25165 0.00000 0.00000 -0.00000 0.00000 2.25165 A60 2.06680 0.00000 0.00001 -0.00000 0.00001 2.06681 A61 2.08225 -0.00000 -0.00000 -0.00000 -0.00000 2.08225 A62 2.13413 -0.00000 -0.00001 0.00000 -0.00001 2.13412 A63 2.11839 -0.00000 0.00001 -0.00001 0.00001 2.11840 A64 2.08475 0.00000 -0.00001 0.00001 0.00000 2.08475 A65 2.08005 -0.00000 -0.00001 0.00000 -0.00001 2.08004 A66 2.00136 0.00000 -0.00002 0.00002 -0.00000 2.00136 A67 2.12466 -0.00000 0.00001 -0.00001 0.00001 2.12466 A68 2.15716 -0.00000 0.00001 -0.00001 -0.00001 2.15715 A69 2.10623 0.00000 0.00000 -0.00000 0.00000 2.10623 A70 2.09956 0.00000 0.00000 0.00000 0.00001 2.09956 A71 2.07732 -0.00000 -0.00001 -0.00000 -0.00001 2.07731 A72 2.10530 0.00000 0.00001 -0.00000 0.00001 2.10530 A73 2.07632 0.00000 -0.00001 0.00000 -0.00001 2.07632 A74 2.10156 -0.00000 0.00000 -0.00000 -0.00000 2.10156 A75 2.08706 0.00000 0.00000 0.00000 0.00000 2.08706 A76 2.10304 -0.00000 0.00000 -0.00001 -0.00000 2.10304 A77 2.09307 -0.00000 -0.00000 0.00000 0.00000 2.09307 A78 2.08774 0.00000 -0.00000 -0.00000 -0.00000 2.08774 A79 2.10330 -0.00000 0.00001 -0.00000 0.00001 2.10331 A80 2.09214 -0.00000 -0.00001 0.00000 -0.00001 2.09214 A81 2.09997 -0.00000 -0.00000 -0.00000 -0.00000 2.09997 A82 2.09097 0.00000 -0.00000 0.00000 -0.00000 2.09097 A83 2.09223 -0.00000 0.00001 -0.00000 0.00000 2.09224 A84 3.14140 -0.00000 -0.00001 -0.00000 -0.00001 3.14139 A85 3.14147 0.00000 -0.00007 0.00024 0.00016 3.14163 D1 0.00626 0.00000 -0.00002 0.00004 0.00002 0.00628 D2 -3.13701 0.00000 0.00002 0.00000 0.00002 -3.13699 D3 -0.00628 -0.00000 0.00001 -0.00003 -0.00003 -0.00631 D4 3.12621 0.00000 0.00003 0.00000 0.00004 3.12624 D5 -2.89560 0.00000 0.00002 0.00001 0.00003 -2.89557 D6 -0.81673 0.00000 0.00000 0.00001 0.00001 -0.81672 D7 1.30588 0.00000 0.00002 0.00002 0.00004 1.30592 D8 3.02870 0.00000 0.00003 0.00013 0.00016 3.02887 D9 0.01434 0.00000 -0.00013 0.00016 0.00003 0.01437 D10 -1.02054 -0.00000 0.00002 0.00002 0.00004 -1.02051 D11 1.05604 0.00000 0.00002 0.00004 0.00006 1.05610 D12 3.12598 0.00000 0.00001 0.00004 0.00005 3.12603 D13 1.96503 -0.00000 0.00021 -0.00002 0.00019 1.96522 D14 -2.24158 0.00000 0.00021 0.00001 0.00021 -2.24137 D15 -0.17164 0.00000 0.00020 0.00001 0.00021 -0.17143 D16 -0.02021 -0.00000 0.00014 -0.00017 -0.00003 -0.02024 D17 3.12806 -0.00000 0.00003 -0.00006 -0.00003 3.12803 D18 -3.01872 -0.00000 -0.00003 -0.00013 -0.00017 -3.01889 D19 0.12955 -0.00000 -0.00014 -0.00003 -0.00017 0.12938 D20 -0.00431 -0.00000 0.00002 -0.00004 -0.00001 -0.00432 D21 3.13904 -0.00000 -0.00001 0.00000 -0.00001 3.13903 D22 -0.00075 0.00000 -0.00002 0.00001 -0.00001 -0.00076 D23 -3.13465 -0.00000 -0.00002 -0.00000 -0.00002 -3.13467 D24 -0.00425 -0.00000 0.00008 -0.00011 -0.00003 -0.00428 D25 3.13202 -0.00000 0.00004 -0.00004 0.00000 3.13202 D26 0.01625 0.00000 -0.00009 0.00009 0.00000 0.01625 D27 -3.13240 0.00000 0.00003 -0.00002 0.00001 -3.13239 D28 -0.00735 0.00000 0.00000 0.00002 0.00002 -0.00733 D29 3.13968 -0.00000 0.00004 -0.00006 -0.00002 3.13966 D30 -0.92329 -0.00000 0.00005 -0.00009 -0.00004 -0.92333 D31 1.22874 0.00000 0.00003 -0.00007 -0.00004 1.22871 D32 -3.00469 -0.00000 0.00004 -0.00008 -0.00004 -3.00473 D33 -2.98929 -0.00000 0.00007 -0.00011 -0.00004 -2.98933 D34 -0.83726 -0.00000 0.00006 -0.00009 -0.00003 -0.83730 D35 1.21249 -0.00000 0.00006 -0.00010 -0.00004 1.21245 D36 1.17063 0.00000 0.00004 -0.00006 -0.00002 1.17060 D37 -2.96053 0.00000 0.00003 -0.00005 -0.00002 -2.96055 D38 -0.91078 0.00000 0.00003 -0.00005 -0.00002 -0.91080 D39 1.29146 0.00000 0.00000 0.00001 0.00001 1.29147 D40 -0.78896 0.00000 0.00001 -0.00001 -0.00000 -0.78897 D41 -2.89985 0.00000 0.00002 -0.00002 -0.00000 -2.89985 D42 -2.94413 0.00000 -0.00003 0.00003 0.00000 -2.94413 D43 1.25863 0.00000 -0.00002 0.00000 -0.00001 1.25862 D44 -0.85225 0.00000 -0.00001 0.00000 -0.00001 -0.85226 D45 -0.83171 -0.00000 -0.00000 -0.00002 -0.00002 -0.83173 D46 -2.91213 -0.00000 0.00001 -0.00005 -0.00004 -2.91216 D47 1.26017 -0.00000 0.00002 -0.00005 -0.00003 1.26014 D48 -3.04062 -0.00000 0.00004 -0.00004 -0.00000 -3.04062 D49 0.10288 -0.00000 0.00005 -0.00004 0.00001 0.10289 D50 1.18457 -0.00000 0.00006 -0.00006 -0.00000 1.18457 D51 -1.95511 -0.00000 0.00006 -0.00005 0.00001 -1.95510 D52 -0.93422 0.00000 0.00004 -0.00001 0.00002 -0.93420 D53 2.20928 0.00000 0.00004 -0.00001 0.00004 2.20932 D54 1.10732 0.00000 -0.00006 0.00002 -0.00004 1.10728 D55 -0.99356 0.00000 -0.00007 0.00002 -0.00005 -0.99360 D56 -3.08652 0.00000 -0.00007 0.00002 -0.00004 -3.08656 D57 -1.06054 -0.00000 -0.00005 0.00001 -0.00004 -1.06058 D58 3.12176 0.00000 -0.00005 0.00001 -0.00004 3.12172 D59 1.02880 -0.00000 -0.00005 0.00001 -0.00004 1.02876 D60 -3.12727 -0.00000 -0.00005 0.00001 -0.00005 -3.12732 D61 1.05503 0.00000 -0.00006 0.00001 -0.00005 1.05499 D62 -1.03793 -0.00000 -0.00006 0.00001 -0.00005 -1.03798 D63 1.86205 0.00000 -0.00003 0.00001 -0.00002 1.86202 D64 -1.28142 -0.00000 0.00000 -0.00003 -0.00003 -1.28144 D65 -2.25789 0.00000 -0.00004 0.00002 -0.00002 -2.25791 D66 0.88183 -0.00000 -0.00001 -0.00002 -0.00003 0.88181 D67 -0.17287 0.00000 -0.00004 0.00002 -0.00002 -0.17288 D68 2.96686 -0.00000 -0.00000 -0.00002 -0.00002 2.96684 D69 0.00797 0.00000 0.00001 -0.00001 0.00000 0.00797 D70 3.14097 -0.00000 -0.00000 0.00000 -0.00000 3.14097 D71 -3.13545 0.00000 0.00001 -0.00002 -0.00001 -3.13546 D72 -0.00245 -0.00000 -0.00001 -0.00000 -0.00001 -0.00246 D73 3.13988 0.00000 -0.00000 -0.00000 -0.00001 3.13988 D74 0.00724 -0.00000 0.00001 -0.00001 -0.00001 0.00724 D75 0.00010 -0.00000 0.00000 0.00000 0.00001 0.00010 D76 -3.13254 -0.00000 0.00001 -0.00001 0.00001 -3.13254 D77 3.13616 -0.00000 -0.00000 0.00001 0.00001 3.13616 D78 -0.00367 -0.00000 -0.00000 0.00001 0.00001 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D97 3.14013 -0.00000 -0.00002 0.00001 -0.00001 3.14011 D98 -0.00086 -0.00000 -0.00000 -0.00001 -0.00001 -0.00087 D99 -0.00176 0.00000 -0.00002 0.00001 -0.00001 -0.00177 D100 3.14043 0.00000 -0.00000 -0.00000 -0.00000 3.14043 D101 -3.13314 -0.00000 -0.00001 -0.00000 -0.00001 -3.13315 D102 0.02194 -0.00000 -0.00003 -0.00001 -0.00004 0.02190 D103 0.00833 -0.00000 -0.00002 -0.00001 -0.00002 0.00830 D104 -3.11977 -0.00000 -0.00004 -0.00001 -0.00005 -3.11982 D105 3.13483 0.00000 0.00000 0.00000 0.00001 3.13484 D106 -0.00406 -0.00000 0.00001 0.00000 0.00001 -0.00406 D107 -0.00664 0.00000 0.00001 0.00001 0.00002 -0.00662 D108 3.13765 0.00000 0.00002 0.00000 0.00002 3.13767 D109 -0.00448 0.00000 0.00001 0.00001 0.00001 -0.00447 D110 -3.13933 -0.00000 0.00000 -0.00000 -0.00000 -3.13933 D111 3.12379 0.00000 0.00003 0.00001 0.00004 3.12383 D112 -0.01106 0.00000 0.00002 0.00000 0.00002 -0.01104 D113 0.00116 -0.00000 0.00000 -0.00001 -0.00001 0.00115 D114 -3.13881 -0.00000 -0.00000 -0.00000 -0.00000 -3.13881 D115 3.14001 -0.00000 -0.00000 -0.00000 -0.00001 3.14000 D116 0.00004 0.00000 -0.00001 0.00000 -0.00001 0.00004 D117 -0.00112 -0.00000 0.00001 -0.00001 -0.00000 -0.00112 D118 -3.13947 -0.00000 -0.00000 -0.00001 -0.00001 -3.13949 D119 3.13377 0.00000 0.00001 0.00000 0.00002 3.13378 D120 -0.00459 -0.00000 0.00001 -0.00000 0.00000 -0.00458 D121 0.00278 0.00000 -0.00001 0.00001 -0.00000 0.00277 D122 3.14113 0.00000 -0.00000 0.00001 0.00001 3.14114 D123 -3.14043 -0.00000 -0.00000 -0.00000 -0.00001 -3.14044 D124 -0.00208 0.00000 0.00000 0.00001 0.00001 -0.00207 Item Value Threshold Converged? Maximum Force 0.000006 0.000002 NO RMS Force 0.000001 0.000001 NO Maximum Displacement 0.001623 0.000006 NO RMS Displacement 0.000260 0.000004 NO Predicted change in Energy=-2.802192D-09 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.754090 -1.555813 2.612580 2 9 0 -3.553625 -0.916145 1.743570 3 9 0 -6.941234 -0.984744 -1.483406 4 8 0 -0.784328 0.301688 -1.226774 5 7 0 -2.197545 2.004117 0.781209 6 7 0 1.567664 -1.039587 0.239386 7 7 0 -1.989806 2.741016 -0.329419 8 7 0 -3.821910 3.467805 0.764157 9 7 0 8.692209 0.789602 -1.727475 10 6 0 -1.505902 -0.181816 -0.119981 11 6 0 -0.868390 -1.541054 0.287736 12 6 0 -1.382584 0.832810 1.042233 13 6 0 -2.976607 -0.398254 -0.489561 14 6 0 -0.781962 -2.492268 -0.908456 15 6 0 0.496950 -1.353577 0.898388 16 6 0 -3.934291 -0.760004 0.455846 17 6 0 -3.422139 -0.242550 -1.802792 18 6 0 2.666634 -0.934803 1.068305 19 6 0 -5.270411 -0.962993 0.158241 20 6 0 -4.754626 -0.437507 -2.155219 21 6 0 -3.298998 2.440056 1.411368 22 6 0 2.412632 -1.176817 2.390857 23 6 0 -5.653994 -0.794396 -1.163672 24 6 0 3.971133 -0.574300 0.481714 25 6 0 -2.987551 3.607694 -0.294794 26 6 0 5.155794 -0.668308 1.224030 27 6 0 4.030035 -0.128203 -0.844753 28 6 0 6.372417 -0.316343 0.661599 29 6 0 5.242389 0.224754 -1.418226 30 6 0 6.417049 0.132526 -0.663835 31 6 0 7.677337 0.496571 -1.253156 32 1 0 -1.521968 -1.972831 1.053049 33 1 0 -0.337347 1.141188 1.123192 34 1 0 -1.711338 0.407269 1.990273 35 1 0 -0.120459 -2.072984 -1.667196 36 1 0 -1.770864 -2.649703 -1.344993 37 1 0 -0.384102 -3.457675 -0.588717 38 1 0 -1.022346 1.238040 -1.344993 39 1 0 -2.696765 0.030145 -2.560275 40 1 0 -5.980266 -1.239317 0.927585 41 1 0 -5.097742 -0.317627 -3.175612 42 1 0 -3.666319 1.987590 2.322025 43 1 0 3.091434 -1.145840 3.230137 44 1 0 -3.109732 4.364352 -1.056314 45 1 0 5.133768 -1.030662 2.246057 46 1 0 3.112236 -0.060325 -1.416802 47 1 0 7.287471 -0.392222 1.237990 48 1 0 5.285507 0.572262 -2.444329 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.440807 0.000000 3 F 8.736203 4.679100 0.000000 4 O 4.534057 4.239702 6.295098 0.000000 5 N 4.973849 3.360509 6.046847 2.987883 0.000000 6 N 2.561336 5.339046 8.681726 3.079044 4.871807 7 N 5.886176 4.485269 6.303143 2.865091 1.348951 8 N 7.042244 4.500028 5.882764 4.818196 2.186604 9 N 9.346164 12.842047 15.735705 9.502289 11.240786 10 C 3.802936 2.864478 5.660959 1.406924 2.463497 11 C 2.835059 3.117764 6.350264 2.386735 3.818168 12 C 3.568878 2.874742 6.370318 2.405908 1.450605 13 C 4.988119 2.363903 4.129160 2.416504 2.827221 14 C 3.953998 4.147231 6.367090 2.812031 5.007627 15 C 1.745129 4.160870 7.818923 2.982932 4.306756 16 C 5.221660 1.351858 3.585096 3.725677 3.280627 17 C 6.217803 3.612161 3.610663 2.754277 3.636511 18 C 2.535402 6.256833 9.941069 4.324978 5.690336 19 C 6.532215 2.337267 2.342462 4.862369 4.316751 20 C 7.370785 4.107561 2.352032 4.143874 4.595955 21 C 5.816993 3.382200 5.777097 4.225633 1.341768 22 C 1.715680 6.006926 10.126283 5.049136 5.827782 23 C 7.476856 3.588652 1.339944 4.991896 4.853996 24 C 3.981623 7.637482 11.095491 5.128420 6.692572 25 C 7.008174 4.994045 6.175345 4.080742 2.086468 26 C 4.700078 8.728421 12.400340 6.498644 7.836424 27 C 4.972227 8.051843 11.023170 4.848591 6.780361 28 C 6.075213 10.002836 13.501893 7.427443 8.879363 29 C 6.289884 9.416394 12.243684 6.030247 7.959665 30 C 6.756810 10.310657 13.429955 7.225326 8.933209 31 C 8.190698 11.709425 14.695234 8.463949 10.194343 32 H 2.790427 2.391869 6.064517 3.303807 4.043070 33 H 3.268537 3.868066 7.411158 2.535131 2.078926 34 H 3.212366 2.281734 6.430860 3.349610 2.061106 35 H 4.398725 4.975765 6.909488 2.504747 5.189578 36 H 4.820204 3.965184 5.433597 3.114151 5.134280 37 H 3.893695 4.684529 7.064831 3.834071 5.915779 38 H 5.159818 4.537302 6.324015 0.973337 2.547293 39 H 6.417328 4.489182 4.495015 2.347207 3.912966 40 H 6.949168 2.580476 2.607900 5.832130 4.985005 41 H 8.323474 5.190460 2.589801 4.773580 5.427529 42 H 5.672755 2.962935 5.834479 4.872588 2.128775 43 H 2.452067 6.813183 11.085931 6.081194 6.625163 44 H 7.964814 5.993333 6.593606 4.684208 3.127185 45 H 4.426251 8.702667 12.637906 6.989961 8.068693 46 H 4.902373 7.426580 10.096100 3.917955 6.106304 47 H 6.777057 10.865518 14.498728 8.468205 9.793703 48 H 7.115812 9.893640 12.362881 6.196656 8.273474 6 7 8 9 10 6 N 0.000000 7 N 5.222269 0.000000 8 N 7.045530 2.254049 0.000000 9 N 7.614040 10.948425 13.037798 0.000000 10 C 3.211188 2.970013 4.411954 10.369627 0.000000 11 C 2.487603 4.469292 5.834289 10.044804 1.555693 12 C 3.585303 2.427220 3.601505 10.448665 1.547714 13 C 4.646835 3.294607 4.151236 11.794266 1.531799 14 C 2.991416 5.401984 6.896477 10.059890 2.546364 15 C 1.295879 4.945417 6.474280 8.868520 2.534071 16 C 5.513305 4.081030 4.240526 12.907233 2.561826 17 C 5.450129 3.622717 4.529435 12.158472 2.550982 18 C 1.380515 6.094892 7.847081 6.862762 4.403303 19 C 6.838986 4.971907 4.700772 14.197967 3.854760 20 C 6.787341 4.591382 4.964291 13.509483 3.842106 21 C 6.096381 2.198840 1.322342 12.504614 3.526250 22 C 2.315518 6.490822 7.942807 7.762767 4.759122 23 C 7.360777 5.159592 5.023885 14.444392 4.321019 24 C 2.460056 6.868919 8.783503 5.387885 5.523947 25 C 6.529361 1.322053 1.355397 12.100041 4.072620 26 C 3.739257 8.068227 9.895357 4.831471 6.813313 27 C 2.840642 6.688533 8.784812 4.832952 5.583437 28 C 4.877191 8.958590 10.874494 3.508878 7.918136 29 C 4.224907 7.734450 9.871256 3.509408 6.884052 30 C 5.070127 8.808590 10.862759 2.596042 7.947813 31 C 6.474223 9.967169 12.047011 1.157934 9.277724 32 H 3.328486 4.934616 5.913858 10.940373 2.141025 33 H 3.027534 2.720321 4.205263 9.475378 2.159014 34 H 3.988841 3.302255 3.914685 11.054484 2.200545 35 H 2.748222 5.334669 7.093135 9.266129 2.808886 36 H 4.030943 5.489916 6.788167 11.020481 2.767909 37 H 3.215944 6.408532 7.849272 10.085412 3.494195 38 H 3.795523 2.055798 4.154266 9.732418 1.936614 39 H 5.212273 3.581247 4.912770 11.444609 2.723622 40 H 7.581871 5.774676 5.180947 15.048169 4.715468 41 H 7.524034 5.207243 5.610617 13.909918 4.717695 42 H 6.394979 3.226221 2.154576 13.060123 3.916263 43 H 3.358237 7.321003 8.669551 7.726094 5.769587 44 H 7.263569 2.101864 2.150607 12.349700 4.910869 45 H 4.091931 8.461910 10.130963 5.636028 7.099570 46 H 2.467310 5.921211 8.080017 5.652875 4.798302 47 H 5.842301 9.916744 11.770416 3.487690 8.900099 48 H 4.860323 7.880769 10.080854 3.488085 7.217650 11 12 13 14 15 11 C 0.000000 12 C 2.543402 0.000000 13 C 2.520865 2.530380 0.000000 14 C 1.530736 3.901549 3.062162 0.000000 15 C 1.507381 2.886802 3.860653 2.489361 0.000000 16 C 3.168288 3.064656 1.393491 3.846978 4.492668 17 C 3.546555 3.662016 1.395464 3.582123 4.887742 18 C 3.670590 4.418292 5.878861 4.269203 2.216252 19 C 4.441702 4.372820 2.449513 4.860319 5.827764 20 C 4.721088 4.817476 2.436659 4.643116 6.143513 21 C 4.797879 2.528269 3.431249 6.003738 5.391106 22 C 3.914191 4.501227 6.160103 4.777165 2.434860 23 C 5.056291 5.075309 2.789221 5.165714 6.511442 24 C 4.938950 5.563850 7.017511 5.310658 3.584806 25 C 5.598195 3.473261 4.010694 6.515423 6.178967 26 C 6.158663 6.710945 8.315364 6.567440 4.720218 27 C 5.222380 5.812117 7.020835 5.361733 4.125866 28 C 7.353161 7.848915 9.419986 7.640998 5.971016 29 C 6.585591 7.093226 8.294725 6.628339 5.511535 30 C 7.535514 8.014695 9.410253 7.666494 6.300525 31 C 8.919401 9.352220 10.718690 8.978402 7.720760 32 H 1.095125 2.809122 2.641006 2.159844 2.117410 33 H 2.859093 1.092781 3.454931 4.186559 2.640159 34 H 2.721241 1.089928 2.898163 4.204008 3.028090 35 H 2.159655 4.168645 3.514132 1.090446 2.735134 36 H 2.170107 4.239989 2.693437 1.092372 3.443208 37 H 2.162438 4.697364 4.011356 1.092033 2.723042 38 H 3.226898 2.448026 2.688560 3.763449 3.749333 39 H 3.731325 3.917832 2.133001 3.571771 4.906817 40 H 5.160594 5.044357 3.426027 5.653609 6.478290 41 H 5.601694 5.737258 3.423534 5.338073 6.997946 42 H 4.941464 2.861263 3.751396 6.230943 5.524757 43 H 4.949154 5.358994 7.156547 5.826150 3.494504 44 H 6.457856 4.456313 4.798056 7.242487 7.037309 45 H 6.334147 6.883644 8.582641 6.861713 4.839480 46 H 4.576395 5.200765 6.168305 4.619258 3.724557 47 H 8.291011 8.758360 10.408447 8.610062 6.866637 48 H 7.056964 7.529106 8.545499 6.968819 6.149219 16 17 18 19 20 16 C 0.000000 17 C 2.373080 0.000000 18 C 6.631582 6.767244 0.000000 19 C 1.383832 2.789408 7.989099 0.000000 20 C 2.755833 1.392025 8.106388 2.427811 0.000000 21 C 3.399560 4.188361 6.862663 4.127655 4.808302 22 C 6.648415 7.245972 1.368294 8.003714 8.519564 23 C 2.362498 2.386249 8.615932 1.386727 1.385424 24 C 7.907647 7.745290 1.475049 9.255369 9.116524 25 C 4.531728 4.157801 7.379846 5.129119 4.790343 26 C 9.122947 9.106254 2.508223 10.484679 10.473253 27 C 8.094518 7.514374 2.483799 9.391548 8.887253 28 C 10.318304 10.100099 3.778985 11.671631 11.478686 29 C 9.417715 8.685639 3.763233 10.696493 10.045997 30 C 10.449906 9.911989 4.266745 11.767442 11.285189 31 C 11.803795 11.137628 5.704836 13.105973 12.499597 32 H 2.765303 3.841921 4.315336 3.983878 4.806276 33 H 4.122850 4.471248 3.651939 5.449205 5.722990 34 H 2.942535 4.211467 4.670956 4.230953 5.211560 35 H 4.558129 3.777561 4.067715 5.575510 4.938467 36 H 3.390339 2.954772 5.334443 4.165517 3.801725 37 H 4.579561 4.587012 4.291572 5.536913 5.538667 38 H 3.964168 2.856700 4.914655 5.015009 4.170592 39 H 3.354518 1.083656 6.547043 3.873022 2.148851 40 H 2.153669 3.872017 8.653405 1.082654 3.413030 41 H 3.838855 2.167468 8.870022 3.400131 1.083191 42 H 3.332222 4.695452 7.086501 3.995124 5.206844 43 H 7.563490 8.280879 2.213257 8.910131 9.542770 44 H 5.406066 4.677433 8.121666 5.875737 5.193373 45 H 9.247043 9.498308 2.735514 10.611809 10.839899 46 H 7.324610 6.548302 2.671897 8.576966 7.910439 47 H 11.254997 11.133935 4.655676 12.617133 12.511116 48 H 9.756569 8.769185 4.633394 10.979881 10.094924 21 22 23 24 25 21 C 0.000000 22 C 6.831097 0.000000 23 C 4.757995 8.823342 0.000000 24 C 7.924986 2.537080 9.767231 0.000000 25 C 2.090780 7.698457 5.219508 8.155693 0.000000 26 C 9.010024 3.024071 11.071067 1.401175 9.322289 27 C 8.087074 3.766266 9.712154 1.400710 7.969058 28 C 10.084451 4.405751 12.173524 2.421789 10.194202 29 C 9.266577 4.947832 10.946900 2.421643 8.968740 30 C 10.199644 5.203929 12.116892 2.791843 10.032920 31 C 11.461097 6.617868 13.393990 4.229951 11.150667 32 H 4.770723 4.231364 4.834893 5.697058 5.925105 33 H 3.246765 3.813464 6.102701 4.681602 3.888176 34 H 2.643486 4.435868 5.189980 5.960680 4.134364 35 H 6.320458 4.866975 5.701608 4.858497 6.509516 36 H 5.986515 5.798931 4.307405 6.372965 6.460515 37 H 6.876059 4.679945 5.932570 5.331767 7.535501 38 H 3.771672 5.620247 5.061209 5.617497 3.252723 39 H 4.684474 7.216398 3.372769 7.353905 4.244504 40 H 4.578322 8.519730 2.162813 9.983556 5.826154 41 H 5.646298 9.387731 2.141175 9.781944 5.306615 42 H 1.081178 6.853601 4.882661 8.263213 3.151698 43 H 7.550113 1.079872 9.793446 2.941828 8.483824 44 H 3.134994 8.548920 5.753041 8.768949 1.080451 45 H 9.157190 2.728903 11.316266 2.161687 9.691547 46 H 7.440052 4.029177 8.800552 2.146215 7.205600 47 H 10.960164 5.070379 13.168570 3.406347 11.132153 48 H 9.594206 5.889967 11.098672 3.406452 9.070713 26 27 28 29 30 26 C 0.000000 27 C 2.416384 0.000000 28 C 1.385778 2.791280 0.000000 29 C 2.790444 1.386814 2.428049 0.000000 30 C 2.407516 2.408017 1.400090 1.399084 0.000000 31 C 3.721770 3.722894 2.455592 2.455627 1.438108 32 H 6.806138 6.150532 8.075797 7.529482 8.390959 33 H 5.784379 4.955622 6.881744 6.199364 7.059230 34 H 6.992960 6.425533 8.224116 7.746322 8.555142 35 H 6.178280 4.656735 7.118041 5.839668 6.972088 36 H 7.648816 6.344969 8.705400 7.579814 8.674485 37 H 6.461970 5.534938 7.555249 6.775379 7.690957 38 H 6.957259 5.257700 7.818250 6.346575 7.551869 39 H 8.744798 6.943913 9.630711 8.023236 9.309596 40 H 11.154630 10.226529 12.389972 11.558301 12.574100 41 H 11.163101 9.422585 12.094988 10.502423 11.794154 42 H 9.278419 8.587137 10.432705 9.821514 10.678526 43 H 2.917890 4.303637 4.248564 5.302114 5.277968 44 H 9.942160 8.438251 10.713136 9.328728 10.431775 45 H 1.084585 3.403787 2.134247 3.874899 3.386338 46 H 3.394078 1.083606 3.874800 2.149145 3.394987 47 H 2.149527 3.875360 1.084116 3.408593 2.156371 48 H 3.874623 2.150699 3.408487 1.084209 2.154974 31 32 33 34 35 31 C 0.000000 32 H 9.800190 0.000000 33 H 8.384373 3.332471 0.000000 34 H 9.933530 2.564981 1.782784 0.000000 35 H 8.220684 3.061697 4.261948 4.696768 0.000000 36 H 9.958713 2.504138 4.745288 4.524668 1.777711 37 H 9.003573 2.488955 4.907378 4.832239 1.774822 38 H 8.731706 4.038554 2.563306 3.505551 3.446751 39 H 10.466523 4.295133 4.513225 4.671271 3.443558 40 H 13.939119 4.519979 6.127610 4.697265 6.462602 41 H 12.944551 5.779917 6.577934 6.219291 5.489075 42 H 11.986808 4.679046 3.638083 2.535631 6.706360 43 H 6.620267 5.167892 4.628851 5.197695 5.929563 44 H 11.461209 6.865151 4.777567 5.186107 7.123778 45 H 4.587666 6.827135 5.992567 6.999182 6.633768 46 H 4.601853 5.588711 4.449138 5.923991 3.816255 47 H 2.673529 8.952024 7.778327 9.065521 8.132803 48 H 2.673101 8.065412 6.683365 8.285455 6.068421 36 37 38 39 40 36 H 0.000000 37 H 1.774227 0.000000 38 H 3.959144 4.798859 0.000000 39 H 3.084767 4.626050 2.395746 0.000000 40 H 4.987270 6.207845 5.990232 4.955611 0.000000 41 H 4.456217 6.226583 4.730763 2.502854 4.297044 42 H 6.208402 6.992587 4.582514 5.348689 4.208533 43 H 6.843637 5.657524 6.598324 8.271340 9.359820 44 H 7.146528 8.296494 3.770191 4.606277 6.601283 45 H 7.949269 6.661322 7.479330 9.248967 11.193912 46 H 5.527630 4.944905 4.334245 5.921166 9.463602 47 H 9.686147 8.460903 8.853395 10.690659 13.298375 48 H 7.834665 7.199177 6.437454 8.001500 11.898289 41 42 43 44 45 41 H 0.000000 42 H 6.130825 0.000000 43 H 10.429869 7.504017 0.000000 44 H 5.510403 4.167968 9.337577 0.000000 45 H 11.601151 9.303609 2.269979 10.390722 0.000000 46 H 8.400200 8.007596 4.772088 7.643337 4.294727 47 H 13.148344 11.261623 4.705668 11.661503 2.462162 48 H 10.446939 10.239945 6.321819 9.315931 4.959043 46 47 48 46 H 0.000000 47 H 4.958897 0.000000 48 H 2.485777 4.300879 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2893843 0.0618053 0.0598616 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3108.1310249434 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : TetraHydroFuran, Eps= 7.425700 Eps(inf)= 1.974025 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-44069.chk" B after Tr= -0.000003 -0.000011 -0.000007 Rot= 1.000000 -0.000007 -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= 41359107. Iteration 1 A*A^-1 deviation from unit magnitude is 3.22D-15 for 2579. Iteration 1 A*A^-1 deviation from orthogonality is 3.33D-15 for 3682 241. Iteration 1 A^-1*A deviation from unit magnitude is 3.22D-15 for 2579. Iteration 1 A^-1*A deviation from orthogonality is 2.28D-15 for 3458 2658. Error on total polarization charges = 0.00945 SCF Done: E(RM062X) = -1794.88001253 A.U. after 5 cycles NFock= 5 Conv=0.62D-08 -V/T= 2.0070 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000003317 -0.000002628 -0.000006722 2 9 0.000001755 -0.000001882 -0.000000880 3 9 -0.000002360 0.000000399 -0.000000368 4 8 -0.000001528 0.000001285 -0.000004303 5 7 -0.000002557 -0.000002636 0.000003202 6 7 0.000001636 -0.000000700 0.000002162 7 7 0.000004679 -0.000000898 0.000004088 8 7 0.000000314 0.000001256 0.000003195 9 7 -0.000004067 0.000005797 0.000002888 10 6 0.000003926 -0.000002015 0.000004073 11 6 -0.000000249 0.000003879 -0.000000748 12 6 -0.000000740 -0.000000791 0.000000564 13 6 -0.000003598 0.000000449 -0.000004899 14 6 -0.000000136 -0.000001927 -0.000003610 15 6 0.000003894 -0.000001170 0.000001817 16 6 0.000001073 -0.000000577 0.000004738 17 6 0.000001191 0.000001917 0.000000748 18 6 -0.000005188 0.000000522 -0.000004323 19 6 -0.000001494 -0.000000639 -0.000002815 20 6 -0.000003532 0.000001375 -0.000000450 21 6 0.000005523 -0.000002570 -0.000000098 22 6 0.000003654 -0.000005206 0.000001141 23 6 0.000004475 0.000002771 0.000000815 24 6 0.000001163 -0.000000280 -0.000000657 25 6 -0.000006705 -0.000001266 0.000009780 26 6 0.000004130 0.000000392 -0.000003048 27 6 -0.000000336 0.000001721 -0.000005074 28 6 -0.000005770 -0.000002148 0.000001787 29 6 0.000000017 0.000001092 0.000002518 30 6 0.000000174 0.000005848 -0.000001735 31 6 0.000003749 -0.000004395 -0.000006075 32 1 -0.000000017 -0.000002221 -0.000000530 33 1 -0.000000239 -0.000001594 0.000002047 34 1 -0.000001006 -0.000003457 0.000001434 35 1 0.000000165 0.000002523 -0.000002352 36 1 0.000000016 0.000001654 -0.000002844 37 1 -0.000000258 0.000000950 -0.000004696 38 1 0.000000320 0.000002348 0.000002395 39 1 0.000000331 0.000003387 0.000001513 40 1 0.000001104 -0.000001864 0.000000901 41 1 -0.000000176 0.000003722 0.000000333 42 1 -0.000001462 -0.000001906 0.000002674 43 1 0.000001352 -0.000003794 -0.000001932 44 1 -0.000001064 0.000001211 0.000006480 45 1 0.000000749 -0.000002703 -0.000000721 46 1 0.000000754 0.000001995 -0.000000780 47 1 0.000000888 -0.000001134 -0.000000275 48 1 -0.000001237 0.000003906 -0.000001358 ------------------------------------------------------------------- Cartesian Forces: Max 0.000009780 RMS 0.000002838 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000007654 RMS 0.000001346 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= -2.64D-09 DEPred=-2.80D-09 R= 9.42D-01 Trust test= 9.42D-01 RLast= 9.53D-04 DXMaxT set to 1.50D-01 ITU= 0 0 0 0 0 -1 1 1 0 1 0 0 0 Eigenvalues --- 0.00151 0.00354 0.00461 0.00541 0.00749 Eigenvalues --- 0.00912 0.01016 0.01312 0.01368 0.01517 Eigenvalues --- 0.01670 0.01726 0.01794 0.02003 0.02083 Eigenvalues --- 0.02096 0.02145 0.02152 0.02165 0.02182 Eigenvalues --- 0.02185 0.02196 0.02200 0.02209 0.02214 Eigenvalues --- 0.02234 0.02247 0.02269 0.02274 0.02283 Eigenvalues --- 0.02350 0.02418 0.02497 0.02548 0.02775 Eigenvalues --- 0.02843 0.03992 0.04871 0.04978 0.05206 Eigenvalues --- 0.05559 0.05651 0.05721 0.05821 0.06874 Eigenvalues --- 0.07376 0.07945 0.08416 0.09259 0.12460 Eigenvalues --- 0.14712 0.15775 0.15948 0.16000 0.16000 Eigenvalues --- 0.16000 0.16001 0.16003 0.16004 0.16008 Eigenvalues --- 0.16023 0.16049 0.16130 0.16487 0.17061 Eigenvalues --- 0.17345 0.19417 0.20388 0.21979 0.22327 Eigenvalues --- 0.22676 0.23316 0.23502 0.23996 0.24083 Eigenvalues --- 0.24222 0.24445 0.24847 0.24920 0.25014 Eigenvalues --- 0.25078 0.25325 0.25824 0.26007 0.27034 Eigenvalues --- 0.28270 0.29300 0.29424 0.30476 0.30903 Eigenvalues --- 0.31614 0.33083 0.33772 0.34072 0.34500 Eigenvalues --- 0.34558 0.34589 0.34650 0.34885 0.35250 Eigenvalues --- 0.35437 0.35479 0.35509 0.35558 0.35611 Eigenvalues --- 0.35687 0.35889 0.35905 0.36133 0.36390 Eigenvalues --- 0.37433 0.39583 0.39805 0.41892 0.42579 Eigenvalues --- 0.43031 0.43742 0.45205 0.45824 0.46655 Eigenvalues --- 0.46770 0.47116 0.47217 0.47513 0.47596 Eigenvalues --- 0.48034 0.49326 0.49803 0.50907 0.52793 Eigenvalues --- 0.53126 0.53883 0.56397 0.56682 0.61801 Eigenvalues --- 0.63608 0.65578 1.30131 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 13 12 11 10 9 8 7 6 5 4 RFO step: Lambda=-1.51975308D-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: 1.96875 -0.96875 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00025867 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 3.29782 -0.00000 0.00003 -0.00001 0.00002 3.29784 R2 3.24217 0.00000 -0.00001 0.00000 -0.00001 3.24216 R3 2.55464 -0.00000 0.00000 -0.00000 0.00000 2.55464 R4 2.53213 0.00000 -0.00000 0.00000 0.00000 2.53213 R5 2.65870 0.00000 -0.00001 0.00000 -0.00001 2.65870 R6 1.83934 0.00000 -0.00000 0.00000 -0.00000 1.83934 R7 2.54915 -0.00000 -0.00001 -0.00000 -0.00001 2.54914 R8 2.74125 -0.00000 0.00000 -0.00000 0.00000 2.74125 R9 2.53557 -0.00000 0.00000 -0.00000 -0.00000 2.53557 R10 2.44886 -0.00000 -0.00001 0.00000 -0.00001 2.44884 R11 2.60880 -0.00000 0.00002 -0.00001 0.00001 2.60881 R12 2.49832 0.00000 -0.00001 0.00001 -0.00000 2.49831 R13 2.49886 -0.00000 -0.00001 0.00000 -0.00000 2.49886 R14 2.56133 -0.00001 0.00001 -0.00001 0.00000 2.56133 R15 2.18818 -0.00000 -0.00000 -0.00000 -0.00000 2.18818 R16 2.93983 -0.00000 0.00000 0.00000 0.00001 2.93984 R17 2.92475 -0.00000 -0.00001 -0.00000 -0.00001 2.92474 R18 2.89468 0.00000 -0.00000 -0.00000 -0.00000 2.89468 R19 2.89267 0.00000 -0.00000 0.00000 -0.00000 2.89267 R20 2.84854 0.00000 -0.00001 0.00000 -0.00000 2.84853 R21 2.06949 0.00000 0.00000 0.00000 0.00000 2.06949 R22 2.06506 -0.00000 0.00000 -0.00000 0.00000 2.06506 R23 2.05967 0.00000 0.00000 0.00000 0.00000 2.05967 R24 2.63332 -0.00000 -0.00001 0.00000 -0.00001 2.63331 R25 2.63704 -0.00000 0.00001 -0.00000 0.00001 2.63705 R26 2.06064 0.00000 -0.00000 0.00000 0.00000 2.06064 R27 2.06428 -0.00000 0.00000 -0.00000 0.00000 2.06429 R28 2.06364 -0.00000 0.00000 -0.00000 0.00000 2.06364 R29 2.61506 -0.00000 0.00001 -0.00000 0.00001 2.61507 R30 2.63055 0.00000 -0.00001 0.00000 -0.00001 2.63054 R31 2.04781 -0.00000 -0.00000 0.00000 -0.00000 2.04781 R32 2.58570 0.00000 -0.00001 0.00000 -0.00000 2.58570 R33 2.78744 0.00000 -0.00000 0.00000 -0.00000 2.78744 R34 2.62053 0.00000 -0.00001 0.00000 -0.00001 2.62053 R35 2.04592 0.00000 -0.00000 0.00000 -0.00000 2.04592 R36 2.61807 0.00000 0.00001 -0.00000 0.00001 2.61808 R37 2.04693 0.00000 -0.00000 0.00000 -0.00000 2.04693 R38 2.04313 -0.00000 0.00000 -0.00000 -0.00000 2.04313 R39 2.04066 0.00000 0.00000 0.00000 0.00000 2.04066 R40 2.64784 0.00000 -0.00001 0.00000 -0.00000 2.64783 R41 2.64696 0.00000 -0.00000 0.00000 0.00000 2.64696 R42 2.04176 -0.00000 -0.00000 -0.00000 -0.00000 2.04175 R43 2.61874 -0.00000 0.00000 -0.00001 -0.00000 2.61874 R44 2.04957 0.00000 0.00000 0.00000 0.00000 2.04957 R45 2.62070 -0.00000 0.00000 -0.00000 -0.00000 2.62070 R46 2.04772 -0.00000 0.00000 -0.00000 -0.00000 2.04772 R47 2.64579 0.00000 -0.00001 0.00000 -0.00000 2.64578 R48 2.04868 0.00000 -0.00000 0.00000 -0.00000 2.04868 R49 2.64389 -0.00000 -0.00000 0.00000 -0.00000 2.64389 R50 2.04886 0.00000 -0.00000 0.00000 -0.00000 2.04886 R51 2.71763 0.00000 0.00000 -0.00000 0.00000 2.71763 A1 1.56069 0.00000 -0.00000 0.00000 -0.00000 1.56069 A2 1.87626 -0.00000 0.00000 -0.00000 0.00000 1.87626 A3 2.09755 0.00000 -0.00001 0.00000 -0.00000 2.09755 A4 1.91305 -0.00000 0.00001 -0.00000 0.00000 1.91305 A5 2.26402 0.00000 0.00002 0.00000 0.00002 2.26404 A6 1.95065 0.00000 0.00001 -0.00000 0.00001 1.95066 A7 1.79295 -0.00000 -0.00000 -0.00000 -0.00000 1.79294 A8 1.79177 -0.00000 0.00000 -0.00001 -0.00001 1.79176 A9 1.87157 0.00000 -0.00000 0.00001 0.00001 1.87158 A10 1.90136 0.00000 0.00001 0.00000 0.00001 1.90137 A11 1.92962 -0.00000 0.00002 -0.00002 0.00000 1.92962 A12 1.92125 -0.00000 -0.00002 0.00001 -0.00001 1.92124 A13 1.91052 0.00000 -0.00001 0.00000 -0.00001 1.91052 A14 1.92869 -0.00000 0.00000 -0.00001 -0.00001 1.92869 A15 1.94043 -0.00000 0.00000 -0.00000 -0.00000 1.94043 A16 1.94839 0.00000 -0.00001 0.00001 0.00000 1.94839 A17 1.85779 0.00000 -0.00000 0.00000 -0.00000 1.85779 A18 1.92060 0.00000 0.00001 -0.00000 0.00000 1.92061 A19 1.91219 0.00000 -0.00000 -0.00000 -0.00000 1.91218 A20 1.88231 -0.00000 0.00000 -0.00001 -0.00000 1.88231 A21 1.92779 -0.00000 0.00001 -0.00001 0.00000 1.92779 A22 1.89952 0.00000 0.00000 -0.00000 0.00000 1.89952 A23 1.87792 0.00000 -0.00001 0.00000 -0.00001 1.87791 A24 1.89319 0.00000 0.00001 0.00000 0.00002 1.89321 A25 1.95323 -0.00000 -0.00001 0.00000 -0.00001 1.95322 A26 1.91160 0.00000 -0.00000 0.00000 -0.00000 1.91160 A27 2.13274 -0.00001 0.00001 -0.00001 0.00001 2.13275 A28 2.11510 0.00000 -0.00000 -0.00000 -0.00000 2.11510 A29 2.03533 0.00000 -0.00001 0.00001 -0.00000 2.03533 A30 1.91671 -0.00000 0.00001 -0.00000 0.00000 1.91671 A31 1.92915 -0.00000 0.00000 -0.00000 0.00000 1.92915 A32 1.91891 0.00000 0.00000 0.00000 0.00000 1.91891 A33 1.90343 0.00000 -0.00000 0.00000 -0.00000 1.90342 A34 1.89931 0.00000 -0.00000 0.00000 -0.00000 1.89930 A35 1.89591 -0.00000 -0.00000 0.00000 -0.00000 1.89591 A36 1.98871 0.00000 -0.00001 0.00000 -0.00000 1.98871 A37 2.11411 -0.00000 -0.00001 -0.00000 -0.00001 2.11410 A38 2.18036 0.00000 0.00002 -0.00000 0.00001 2.18038 A39 2.07456 -0.00000 -0.00000 0.00000 0.00000 2.07456 A40 2.04856 0.00000 -0.00001 0.00000 -0.00001 2.04855 A41 2.16004 -0.00000 0.00001 -0.00001 0.00000 2.16004 A42 2.12733 -0.00000 0.00000 -0.00000 0.00000 2.12733 A43 2.06256 -0.00000 0.00000 -0.00000 0.00000 2.06256 A44 2.09326 0.00000 -0.00001 0.00000 -0.00000 2.09326 A45 2.00332 0.00000 -0.00002 0.00000 -0.00001 2.00331 A46 2.07577 -0.00000 -0.00001 -0.00000 -0.00001 2.07576 A47 2.20406 -0.00000 0.00002 -0.00000 0.00002 2.20408 A48 2.04232 -0.00000 0.00000 -0.00000 0.00000 2.04232 A49 2.11492 -0.00000 -0.00000 -0.00000 -0.00001 2.11492 A50 2.12594 0.00000 0.00000 0.00001 0.00001 2.12595 A51 2.06721 -0.00000 0.00001 -0.00000 0.00000 2.06722 A52 2.12494 0.00000 0.00000 -0.00000 0.00000 2.12494 A53 2.09103 0.00000 -0.00001 0.00000 -0.00000 2.09103 A54 1.92546 0.00000 -0.00001 0.00001 0.00000 1.92546 A55 2.13945 0.00000 -0.00001 0.00000 -0.00001 2.13945 A56 2.21826 -0.00000 0.00002 -0.00001 0.00000 2.21826 A57 1.92137 -0.00000 0.00002 -0.00000 0.00001 1.92138 A58 2.11012 0.00000 -0.00002 0.00000 -0.00002 2.11011 A59 2.25165 0.00000 0.00000 0.00000 0.00001 2.25166 A60 2.06681 -0.00000 0.00001 -0.00000 0.00001 2.06682 A61 2.08225 -0.00000 -0.00000 -0.00000 -0.00000 2.08225 A62 2.13412 0.00000 -0.00001 0.00001 -0.00000 2.13412 A63 2.11840 -0.00000 0.00001 -0.00000 0.00000 2.11840 A64 2.08475 0.00000 0.00000 0.00000 0.00000 2.08475 A65 2.08004 0.00000 -0.00001 0.00000 -0.00001 2.08003 A66 2.00136 0.00000 -0.00000 0.00000 0.00000 2.00136 A67 2.12466 -0.00000 0.00001 -0.00000 0.00001 2.12467 A68 2.15715 -0.00000 -0.00001 -0.00000 -0.00001 2.15714 A69 2.10623 0.00000 0.00000 0.00000 0.00000 2.10624 A70 2.09956 0.00000 0.00001 0.00000 0.00001 2.09957 A71 2.07731 -0.00000 -0.00001 -0.00000 -0.00001 2.07730 A72 2.10530 -0.00000 0.00001 -0.00000 0.00000 2.10531 A73 2.07632 0.00000 -0.00001 0.00000 -0.00000 2.07632 A74 2.10156 -0.00000 -0.00000 -0.00000 -0.00000 2.10156 A75 2.08706 0.00000 0.00000 -0.00000 0.00000 2.08706 A76 2.10304 -0.00000 -0.00000 -0.00000 -0.00001 2.10303 A77 2.09307 0.00000 0.00000 0.00000 0.00000 2.09307 A78 2.08774 0.00000 -0.00000 0.00000 -0.00000 2.08774 A79 2.10331 -0.00000 0.00001 -0.00000 0.00000 2.10331 A80 2.09214 0.00000 -0.00001 0.00000 -0.00000 2.09214 A81 2.09997 -0.00000 -0.00000 0.00000 -0.00000 2.09997 A82 2.09097 0.00000 -0.00000 0.00000 0.00000 2.09097 A83 2.09224 -0.00000 0.00000 -0.00000 0.00000 2.09224 A84 3.14139 -0.00000 -0.00001 -0.00000 -0.00001 3.14137 A85 3.14163 -0.00001 0.00016 -0.00047 -0.00031 3.14133 D1 0.00628 -0.00000 0.00002 -0.00003 -0.00001 0.00627 D2 -3.13699 -0.00000 0.00002 -0.00003 -0.00001 -3.13701 D3 -0.00631 0.00000 -0.00002 0.00004 0.00002 -0.00629 D4 3.12624 0.00000 0.00004 0.00001 0.00005 3.12629 D5 -2.89557 0.00000 0.00003 -0.00001 0.00002 -2.89555 D6 -0.81672 0.00000 0.00001 0.00001 0.00002 -0.81669 D7 1.30592 -0.00000 0.00004 -0.00001 0.00002 1.30594 D8 3.02887 -0.00000 0.00016 -0.00003 0.00013 3.02899 D9 0.01437 -0.00000 0.00003 -0.00004 -0.00001 0.01437 D10 -1.02051 -0.00000 0.00004 -0.00000 0.00003 -1.02047 D11 1.05610 -0.00000 0.00006 -0.00001 0.00005 1.05615 D12 3.12603 0.00000 0.00005 -0.00000 0.00005 3.12608 D13 1.96522 -0.00000 0.00019 0.00001 0.00019 1.96541 D14 -2.24137 0.00000 0.00021 0.00001 0.00021 -2.24115 D15 -0.17143 0.00000 0.00020 0.00001 0.00021 -0.17122 D16 -0.02024 0.00000 -0.00002 0.00002 -0.00000 -0.02024 D17 3.12803 0.00000 -0.00003 0.00001 -0.00002 3.12801 D18 -3.01889 -0.00000 -0.00016 0.00001 -0.00015 -3.01904 D19 0.12938 -0.00000 -0.00017 0.00000 -0.00016 0.12921 D20 -0.00432 -0.00000 -0.00001 0.00001 -0.00001 -0.00433 D21 3.13903 0.00000 -0.00001 0.00001 0.00000 3.13903 D22 -0.00076 0.00000 -0.00001 0.00003 0.00002 -0.00074 D23 -3.13467 0.00000 -0.00002 0.00000 -0.00002 -3.13469 D24 -0.00428 0.00000 -0.00003 0.00005 0.00001 -0.00427 D25 3.13202 0.00000 0.00000 0.00000 0.00001 3.13203 D26 0.01625 0.00000 0.00000 0.00000 0.00001 0.01626 D27 -3.13239 0.00000 0.00001 0.00001 0.00003 -3.13236 D28 -0.00733 -0.00000 0.00002 -0.00003 -0.00001 -0.00735 D29 3.13966 0.00000 -0.00002 0.00001 -0.00001 3.13965 D30 -0.92333 0.00000 -0.00004 0.00003 -0.00001 -0.92334 D31 1.22871 0.00000 -0.00003 0.00003 -0.00000 1.22871 D32 -3.00473 0.00000 -0.00003 0.00003 -0.00000 -3.00473 D33 -2.98933 -0.00000 -0.00004 0.00001 -0.00003 -2.98936 D34 -0.83730 -0.00000 -0.00003 0.00002 -0.00002 -0.83731 D35 1.21245 -0.00000 -0.00003 0.00001 -0.00002 1.21243 D36 1.17060 0.00000 -0.00002 0.00002 -0.00001 1.17060 D37 -2.96055 0.00000 -0.00002 0.00002 0.00000 -2.96055 D38 -0.91080 0.00000 -0.00002 0.00002 -0.00000 -0.91080 D39 1.29147 -0.00000 0.00001 -0.00002 -0.00001 1.29146 D40 -0.78897 -0.00000 -0.00000 -0.00002 -0.00002 -0.78899 D41 -2.89985 -0.00000 -0.00000 -0.00003 -0.00003 -2.89987 D42 -2.94413 0.00000 0.00000 -0.00000 0.00000 -2.94412 D43 1.25862 0.00000 -0.00001 0.00000 -0.00001 1.25861 D44 -0.85226 0.00000 -0.00001 -0.00000 -0.00001 -0.85227 D45 -0.83173 0.00000 -0.00002 0.00000 -0.00002 -0.83174 D46 -2.91216 -0.00000 -0.00004 0.00001 -0.00003 -2.91219 D47 1.26014 -0.00000 -0.00003 0.00000 -0.00003 1.26011 D48 -3.04062 0.00000 -0.00000 0.00001 0.00000 -3.04062 D49 0.10289 -0.00000 0.00001 -0.00000 0.00001 0.10290 D50 1.18457 -0.00000 -0.00000 0.00000 -0.00000 1.18457 D51 -1.95510 -0.00000 0.00001 -0.00001 0.00000 -1.95510 D52 -0.93420 0.00000 0.00002 -0.00001 0.00001 -0.93418 D53 2.20932 0.00000 0.00004 -0.00002 0.00002 2.20933 D54 1.10728 0.00000 -0.00004 0.00001 -0.00003 1.10725 D55 -0.99360 0.00000 -0.00004 0.00001 -0.00003 -0.99364 D56 -3.08656 0.00000 -0.00004 0.00001 -0.00003 -3.08660 D57 -1.06058 -0.00000 -0.00004 -0.00000 -0.00004 -1.06062 D58 3.12172 -0.00000 -0.00004 -0.00000 -0.00004 3.12168 D59 1.02876 -0.00000 -0.00004 -0.00000 -0.00004 1.02872 D60 -3.12732 0.00000 -0.00004 0.00001 -0.00004 -3.12735 D61 1.05499 0.00000 -0.00005 0.00001 -0.00004 1.05495 D62 -1.03798 0.00000 -0.00005 0.00001 -0.00004 -1.03801 D63 1.86202 0.00000 -0.00002 0.00000 -0.00002 1.86201 D64 -1.28144 0.00000 -0.00003 0.00000 -0.00002 -1.28147 D65 -2.25791 0.00000 -0.00002 0.00001 -0.00001 -2.25792 D66 0.88181 -0.00000 -0.00003 0.00001 -0.00002 0.88179 D67 -0.17288 0.00000 -0.00002 0.00000 -0.00002 -0.17290 D68 2.96684 -0.00000 -0.00002 -0.00000 -0.00002 2.96681 D69 0.00797 -0.00000 0.00000 -0.00001 -0.00001 0.00796 D70 3.14097 0.00000 -0.00000 0.00001 0.00000 3.14097 D71 -3.13546 0.00000 -0.00001 -0.00000 -0.00001 -3.13547 D72 -0.00246 0.00000 -0.00001 0.00001 -0.00000 -0.00246 D73 3.13988 -0.00000 -0.00001 0.00000 -0.00001 3.13987 D74 0.00724 -0.00000 -0.00001 -0.00000 -0.00001 0.00723 D75 0.00010 -0.00000 0.00000 -0.00001 -0.00000 0.00010 D76 -3.13254 -0.00000 0.00001 -0.00001 -0.00000 -3.13254 D77 3.13616 -0.00000 0.00001 0.00000 0.00001 3.13617 D78 -0.00367 -0.00000 0.00001 0.00000 0.00001 -0.00366 D79 0.00305 -0.00000 0.00001 -0.00001 0.00000 0.00305 D80 -3.13678 -0.00000 0.00001 -0.00001 -0.00000 -3.13679 D81 0.00149 0.00000 0.00001 -0.00000 0.00000 0.00149 D82 -3.13981 0.00000 -0.00000 0.00000 0.00000 -3.13981 D83 3.13397 0.00000 0.00001 0.00000 0.00001 3.13398 D84 -0.00732 0.00000 -0.00000 0.00001 0.00000 -0.00732 D85 0.00543 -0.00000 0.00002 -0.00005 -0.00002 0.00541 D86 -3.12618 -0.00000 -0.00005 -0.00001 -0.00006 -3.12623 D87 3.13869 -0.00000 0.00004 -0.00002 0.00002 3.13871 D88 0.00708 0.00000 -0.00003 0.00001 -0.00001 0.00707 D89 -2.95455 -0.00000 -0.00037 -0.00005 -0.00042 -2.95497 D90 0.18718 -0.00000 -0.00036 -0.00006 -0.00042 0.18676 D91 0.19569 -0.00000 -0.00039 -0.00007 -0.00046 0.19523 D92 -2.94576 -0.00000 -0.00038 -0.00009 -0.00046 -2.94623 D93 3.14090 -0.00000 0.00001 -0.00001 -0.00000 3.14090 D94 -0.00129 0.00000 0.00000 0.00000 0.00000 -0.00129 D95 -0.00247 -0.00000 0.00001 -0.00001 0.00000 -0.00247 D96 3.13852 0.00000 0.00000 0.00000 0.00001 3.13853 D97 3.14011 0.00000 -0.00001 0.00001 -0.00000 3.14011 D98 -0.00087 0.00000 -0.00001 0.00000 -0.00001 -0.00088 D99 -0.00177 0.00000 -0.00001 0.00001 0.00000 -0.00177 D100 3.14043 0.00000 -0.00000 0.00000 -0.00000 3.14043 D101 -3.13315 -0.00000 -0.00001 -0.00001 -0.00002 -3.13317 D102 0.02190 -0.00000 -0.00004 -0.00001 -0.00004 0.02186 D103 0.00830 0.00000 -0.00002 0.00000 -0.00002 0.00829 D104 -3.11982 -0.00000 -0.00005 0.00000 -0.00005 -3.11987 D105 3.13484 0.00000 0.00001 0.00001 0.00001 3.13485 D106 -0.00406 0.00000 0.00001 0.00001 0.00001 -0.00404 D107 -0.00662 -0.00000 0.00002 -0.00000 0.00001 -0.00661 D108 3.13767 -0.00000 0.00002 -0.00001 0.00001 3.13769 D109 -0.00447 -0.00000 0.00001 -0.00001 0.00001 -0.00446 D110 -3.13933 -0.00000 -0.00000 -0.00000 -0.00000 -3.13934 D111 3.12383 -0.00000 0.00004 -0.00000 0.00004 3.12386 D112 -0.01104 0.00000 0.00002 0.00000 0.00002 -0.01101 D113 0.00115 0.00000 -0.00001 0.00000 -0.00000 0.00115 D114 -3.13881 -0.00000 -0.00000 -0.00000 -0.00001 -3.13882 D115 3.14000 0.00000 -0.00001 0.00001 -0.00000 3.14000 D116 0.00004 0.00000 -0.00001 0.00000 -0.00001 0.00003 D117 -0.00112 0.00000 -0.00000 0.00001 0.00001 -0.00112 D118 -3.13949 0.00000 -0.00001 0.00002 0.00000 -3.13948 D119 3.13378 0.00000 0.00002 0.00000 0.00002 3.13380 D120 -0.00458 0.00000 0.00000 0.00001 0.00002 -0.00457 D121 0.00277 -0.00000 -0.00000 -0.00001 -0.00001 0.00276 D122 3.14114 -0.00000 0.00001 -0.00002 -0.00001 3.14113 D123 -3.14044 -0.00000 -0.00001 0.00000 -0.00000 -3.14044 D124 -0.00207 -0.00000 0.00001 -0.00001 -0.00000 -0.00208 Item Value Threshold Converged? Maximum Force 0.000008 0.000002 NO RMS Force 0.000001 0.000001 NO Maximum Displacement 0.001719 0.000006 NO RMS Displacement 0.000259 0.000004 NO Predicted change in Energy=-2.202531D-09 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.754070 -1.555849 2.612524 2 9 0 -3.553630 -0.916238 1.743518 3 9 0 -6.941229 -0.984779 -1.483473 4 8 0 -0.784355 0.301776 -1.226774 5 7 0 -2.197609 2.004087 0.781285 6 7 0 1.567671 -1.039569 0.239351 7 7 0 -1.989892 2.741022 -0.329319 8 7 0 -3.821833 3.467936 0.764455 9 7 0 8.692231 0.789686 -1.727419 10 6 0 -1.505918 -0.181787 -0.120003 11 6 0 -0.868387 -1.541034 0.287664 12 6 0 -1.382631 0.832780 1.042260 13 6 0 -2.976617 -0.398239 -0.489588 14 6 0 -0.781956 -2.492205 -0.908560 15 6 0 0.496949 -1.353567 0.898324 16 6 0 -3.934294 -0.760044 0.455798 17 6 0 -3.422151 -0.242497 -1.802818 18 6 0 2.666639 -0.934803 1.068284 19 6 0 -5.270413 -0.963051 0.158182 20 6 0 -4.754629 -0.437472 -2.155255 21 6 0 -3.298965 2.440101 1.411561 22 6 0 2.412615 -1.176868 2.390821 23 6 0 -5.653996 -0.794415 -1.163721 24 6 0 3.971144 -0.574317 0.481699 25 6 0 -2.987553 3.607788 -0.294566 26 6 0 5.155742 -0.667869 1.224170 27 6 0 4.030122 -0.128697 -0.844927 28 6 0 6.372373 -0.315945 0.661730 29 6 0 5.242483 0.224219 -1.418409 30 6 0 6.417080 0.132433 -0.663867 31 6 0 7.677379 0.496429 -1.253197 32 1 0 -1.521960 -1.972847 1.052963 33 1 0 -0.337402 1.141171 1.123269 34 1 0 -1.711409 0.407180 1.990266 35 1 0 -0.120489 -2.072875 -1.667307 36 1 0 -1.770864 -2.649662 -1.345078 37 1 0 -0.384053 -3.457610 -0.588867 38 1 0 -1.022376 1.238133 -1.344943 39 1 0 -2.696783 0.030246 -2.560289 40 1 0 -5.980257 -1.239422 0.927520 41 1 0 -5.097745 -0.317563 -3.175645 42 1 0 -3.666255 1.987607 2.322217 43 1 0 3.091409 -1.145965 3.230112 44 1 0 -3.109735 4.364496 -1.056036 45 1 0 5.133671 -1.029809 2.246342 46 1 0 3.112373 -0.061157 -1.417095 47 1 0 7.287374 -0.391471 1.238251 48 1 0 5.285657 0.571352 -2.444636 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.440783 0.000000 3 F 8.736186 4.679102 0.000000 4 O 4.534063 4.239702 6.295095 0.000000 5 N 4.973831 3.360504 6.046849 2.987885 0.000000 6 N 2.561336 5.339049 8.681734 3.079083 4.871845 7 N 5.886159 4.485252 6.303127 2.865078 1.348948 8 N 7.042206 4.500164 5.883068 4.818282 2.186604 9 N 9.346177 12.842067 15.735734 9.502335 11.240862 10 C 3.802933 2.864482 5.660959 1.406921 2.463494 11 C 2.835059 3.117757 6.350257 2.386741 3.818164 12 C 3.568861 2.874728 6.370311 2.405913 1.450606 13 C 4.988105 2.363901 4.129163 2.416501 2.827214 14 C 3.954007 4.147212 6.367064 2.812044 5.007624 15 C 1.745139 4.160866 7.818917 2.982942 4.306761 16 C 5.221641 1.351859 3.585100 3.725671 3.280615 17 C 6.217794 3.612162 3.610662 2.754275 3.636514 18 C 2.535408 6.256839 9.941081 4.325018 5.690374 19 C 6.532198 2.337269 2.342463 4.862367 4.316745 20 C 7.370770 4.107560 2.352033 4.143868 4.595958 21 C 5.816960 3.382316 5.777293 4.225697 1.341768 22 C 1.715678 6.006914 10.126276 5.049158 5.827800 23 C 7.476839 3.588651 1.339944 4.991895 4.853995 24 C 3.981631 7.637495 11.095507 5.128468 6.692641 25 C 7.008143 4.994101 6.175495 4.080786 2.086462 26 C 4.700080 8.728377 12.400342 6.498622 7.836279 27 C 4.972248 8.051929 11.023211 4.848742 6.780706 28 C 6.075219 10.002807 13.501897 7.427434 8.879270 29 C 6.289906 9.416477 12.243723 6.030383 7.959998 30 C 6.756827 10.310687 13.429979 7.225386 8.933332 31 C 8.190718 11.709462 14.695262 8.464014 10.194486 32 H 2.790418 2.391855 6.064509 3.303811 4.043058 33 H 3.268503 3.868044 7.411161 2.535164 2.078930 34 H 3.212363 2.281688 6.430820 3.349610 2.061102 35 H 4.398763 4.975740 6.909432 2.504746 5.189572 36 H 4.820200 3.965153 5.433569 3.114191 5.134289 37 H 3.893703 4.684529 7.064827 3.834077 5.915779 38 H 5.159810 4.537307 6.324030 0.973336 2.547293 39 H 6.417327 4.489184 4.495012 2.347205 3.912971 40 H 6.949138 2.580468 2.607911 5.832124 4.984993 41 H 8.323461 5.190459 2.589798 4.773575 5.427536 42 H 5.672710 2.963089 5.834708 4.872650 2.128771 43 H 2.452055 6.813170 11.085924 6.081227 6.625202 44 H 7.964786 5.993388 6.593769 4.684255 3.127180 45 H 4.426252 8.702582 12.637910 6.989899 8.068370 46 H 4.902400 7.426724 10.096158 3.918217 6.106883 47 H 6.777054 10.865452 14.498722 8.468160 9.793489 48 H 7.115837 9.893764 12.362934 6.196846 8.273970 6 7 8 9 10 6 N 0.000000 7 N 5.222308 0.000000 8 N 7.045571 2.254052 0.000000 9 N 7.614047 10.948522 13.037800 0.000000 10 C 3.211210 2.969992 4.412052 10.369657 0.000000 11 C 2.487605 4.469278 5.834376 10.044811 1.555696 12 C 3.585336 2.427217 3.601517 10.448724 1.547708 13 C 4.646849 3.294582 4.151423 11.794296 1.531797 14 C 2.991421 5.401971 6.896601 10.059899 2.546365 15 C 1.295872 4.945417 6.474310 8.868523 2.534075 16 C 5.513311 4.081001 4.240723 12.907254 2.561823 17 C 5.450147 3.622699 4.529674 12.158509 2.550981 18 C 1.380521 6.094938 7.847082 6.862767 4.403327 19 C 6.838994 4.971884 4.701021 14.197993 3.854762 20 C 6.787351 4.591365 4.964577 13.509515 3.842103 21 C 6.096419 2.198838 1.322339 12.504633 3.526330 22 C 2.315514 6.490847 7.942771 7.762783 4.759130 23 C 7.360786 5.159573 5.024173 14.444423 4.321020 24 C 2.460056 6.869001 8.783521 5.387891 5.523978 25 C 6.529399 1.322051 1.355399 12.100087 4.072664 26 C 3.739289 8.068082 9.895103 4.831469 6.813280 27 C 2.840601 6.688925 8.785162 4.832957 5.583554 28 C 4.877212 8.958498 10.874287 3.508874 7.918116 29 C 4.224876 7.734835 9.871596 3.509416 6.884157 30 C 5.070124 8.808736 10.862827 2.596043 7.947856 31 C 6.474220 9.967341 12.047101 1.157933 9.277772 32 H 3.328482 4.934594 5.913947 10.940375 2.141028 33 H 3.027579 2.720342 4.205216 9.475454 2.159021 34 H 3.988878 3.302249 3.914681 11.054556 2.200533 35 H 2.748263 5.334650 7.093236 9.266169 2.808875 36 H 4.030959 5.489920 6.788344 11.020511 2.767926 37 H 3.215913 6.408519 7.849394 10.085373 3.494200 38 H 3.795557 2.055786 4.154340 9.732470 1.936611 39 H 5.212299 3.581233 4.912980 11.444652 2.723622 40 H 7.581868 5.774650 5.181177 15.048185 4.715464 41 H 7.524046 5.207232 5.610913 13.909953 4.717691 42 H 6.395006 3.226216 2.154576 13.060120 3.916346 43 H 3.358236 7.321054 8.669513 7.726128 5.769603 44 H 7.263613 2.101865 2.150603 12.349754 4.910914 45 H 4.092000 8.461581 10.130486 5.636017 7.099498 46 H 2.467227 5.921872 8.080647 5.652880 4.798500 47 H 5.842331 9.916524 11.770045 3.487686 8.900045 48 H 4.860276 7.881348 10.081411 3.488096 7.217800 11 12 13 14 15 11 C 0.000000 12 C 2.543394 0.000000 13 C 2.520860 2.530367 0.000000 14 C 1.530736 3.901543 3.062151 0.000000 15 C 1.507379 2.886807 3.860650 2.489363 0.000000 16 C 3.168280 3.064638 1.393485 3.846958 4.492662 17 C 3.546551 3.662012 1.395468 3.582110 4.887739 18 C 3.670598 4.418328 5.878878 4.269218 2.216259 19 C 4.441696 4.372808 2.449514 4.860298 5.827760 20 C 4.721078 4.817469 2.436660 4.643092 6.143505 21 C 4.797946 2.528280 3.431391 6.003827 5.391131 22 C 3.914187 4.501244 6.160101 4.777166 2.434860 23 C 5.056284 5.075300 2.789223 5.165691 6.511436 24 C 4.938952 5.563907 7.017534 5.310657 3.584806 25 C 5.598234 3.473262 4.010786 6.515487 6.178980 26 C 6.158700 6.710839 8.315343 6.567572 4.720244 27 C 5.222342 5.812385 7.020920 5.361559 4.125839 28 C 7.353187 7.848851 9.419974 7.641095 5.971033 29 C 6.585555 7.093475 8.294804 6.628180 5.511511 30 C 7.535511 8.014789 9.410288 7.666467 6.300522 31 C 8.919396 9.352329 10.718730 8.978366 7.720758 32 H 1.095127 2.809104 2.641000 2.159841 2.117408 33 H 2.859091 1.092782 3.454931 4.186572 2.640163 34 H 2.721227 1.089929 2.898125 4.203988 3.028104 35 H 2.159657 4.168644 3.514100 1.090446 2.735159 36 H 2.170108 4.239990 2.693439 1.092373 3.443209 37 H 2.162441 4.697359 4.011359 1.092033 2.723031 38 H 3.226900 2.448026 2.688569 3.763463 3.749334 39 H 3.731326 3.917833 2.133005 3.571769 4.906819 40 H 5.160581 5.044337 3.426022 5.653581 6.478277 41 H 5.601684 5.737254 3.423536 5.338050 6.997938 42 H 4.941536 2.861268 3.751547 6.231037 5.524780 43 H 4.949147 5.359026 7.156550 5.826142 3.494503 44 H 6.457899 4.456317 4.798148 7.242559 7.037325 45 H 6.334230 6.883404 8.582597 6.861972 4.839541 46 H 4.576318 5.201213 6.168443 4.618918 3.724504 47 H 8.291052 8.758207 10.408409 8.610225 6.866662 48 H 7.056905 7.529467 8.545613 6.968561 6.149181 16 17 18 19 20 16 C 0.000000 17 C 2.373076 0.000000 18 C 6.631591 6.767265 0.000000 19 C 1.383836 2.789407 7.989110 0.000000 20 C 2.755831 1.392022 8.106403 2.427809 0.000000 21 C 3.399713 4.188525 6.862671 4.127833 4.808488 22 C 6.648406 7.245975 1.368293 8.003706 8.519560 23 C 2.362498 2.386250 8.615946 1.386723 1.385428 24 C 7.907661 7.745317 1.475048 9.255385 9.116543 25 C 4.531812 4.157932 7.379864 5.129230 4.790496 26 C 9.122918 9.106253 2.508224 10.484664 10.473254 27 C 8.094591 7.514445 2.483802 9.391610 8.887303 28 C 10.318285 10.100103 3.778986 11.671622 11.478690 29 C 9.417784 8.685705 3.763236 10.696553 10.046045 30 C 10.449933 9.912025 4.266749 11.767469 11.285216 31 C 11.803827 11.137669 5.704842 13.106006 12.499628 32 H 2.765294 3.841916 4.315337 3.983870 4.806266 33 H 4.122835 4.471264 3.651979 5.449197 5.723000 34 H 2.942486 4.211438 4.671003 4.230908 5.211523 35 H 4.558093 3.777515 4.067769 5.575468 4.938410 36 H 3.390316 2.954779 5.334463 4.165489 3.801714 37 H 4.579563 4.587011 4.291553 5.536915 5.538659 38 H 3.964170 2.856718 4.914687 5.015019 4.170608 39 H 3.354515 1.083656 6.547073 3.873021 2.148847 40 H 2.153669 3.872016 8.653405 1.082654 3.413032 41 H 3.838852 2.167465 8.870039 3.400128 1.083191 42 H 3.332409 4.695622 7.086493 3.995341 5.207046 43 H 7.563481 8.280888 2.213259 8.910122 9.542770 44 H 5.406149 4.677571 8.121688 5.875850 5.193540 45 H 9.246989 9.498297 2.735524 10.611778 10.839899 46 H 7.324731 6.548409 2.671899 8.577063 7.910512 47 H 11.254950 11.133922 4.655673 12.617102 12.511108 48 H 9.756671 8.769276 4.633397 10.979967 10.094990 21 22 23 24 25 21 C 0.000000 22 C 6.831073 0.000000 23 C 4.758187 8.823335 0.000000 24 C 7.925014 2.537090 9.767249 0.000000 25 C 2.090775 7.698445 5.219650 8.155738 0.000000 26 C 9.009810 3.024054 11.071064 1.401174 9.322074 27 C 8.087397 3.766306 9.712206 1.400711 7.969441 28 C 10.084285 4.405749 12.173526 2.421790 10.194037 29 C 9.266888 4.947871 10.946951 2.421647 8.969117 30 C 10.199719 5.203952 12.116920 2.791848 10.033025 31 C 11.461193 6.617895 13.394023 4.229958 11.150798 32 H 4.770791 4.231350 4.834884 5.697054 5.925140 33 H 3.246720 3.813474 6.102703 4.681675 3.888156 34 H 2.643483 4.435902 5.189938 5.960748 4.134356 35 H 6.320530 4.867016 5.701558 4.858534 6.509563 36 H 5.986639 5.798927 4.307383 6.372976 6.460619 37 H 6.876149 4.679923 5.932568 5.331719 7.535561 38 H 3.771724 5.620260 5.061225 5.617547 3.252765 39 H 4.684615 7.216409 3.372770 7.353940 4.244627 40 H 4.578483 8.519710 2.162814 9.983561 5.826252 41 H 5.646484 9.387729 2.141177 9.781965 5.306780 42 H 1.081178 6.853559 4.882881 8.263222 3.151694 43 H 7.550091 1.079873 9.793439 2.941851 8.483826 44 H 3.134987 8.548912 5.753192 8.769000 1.080450 45 H 9.156773 2.728854 11.316258 2.161691 9.691120 46 H 7.440621 4.029230 8.800629 2.146215 7.206270 47 H 10.959854 5.070359 13.168556 3.406345 11.131834 48 H 9.594698 5.890016 11.098742 3.406455 9.071315 26 27 28 29 30 26 C 0.000000 27 C 2.416379 0.000000 28 C 1.385777 2.791275 0.000000 29 C 2.790442 1.386813 2.428045 0.000000 30 C 2.407517 2.408015 1.400088 1.399084 0.000000 31 C 3.721772 3.722896 2.455593 2.455629 1.438109 32 H 6.806172 6.150487 8.075820 7.529440 8.390951 33 H 5.784240 4.955969 6.881662 6.199681 7.059350 34 H 6.992882 6.425781 8.224077 7.746557 8.555246 35 H 6.178453 4.656577 7.118178 5.839526 6.972093 36 H 7.648948 6.344829 8.705505 7.579684 8.674475 37 H 6.462127 5.534633 7.555351 6.775095 7.690867 38 H 6.957178 5.257944 7.818196 6.346801 7.551949 39 H 8.744807 6.943989 9.630724 8.023308 9.309638 40 H 11.154602 10.226581 12.389951 11.558352 12.574118 41 H 11.163113 9.422626 12.095001 10.502463 11.794182 42 H 9.278195 8.587420 10.432527 9.821784 10.678577 43 H 2.917850 4.303715 4.248557 5.302195 5.278016 44 H 9.941939 8.438656 10.712965 9.329135 10.431892 45 H 1.084585 3.403788 2.134240 3.874897 3.386334 46 H 3.394074 1.083606 3.874794 2.149142 3.394984 47 H 2.149523 3.875354 1.084116 3.408591 2.156372 48 H 3.874620 2.150699 3.408483 1.084208 2.154973 31 32 33 34 35 31 C 0.000000 32 H 9.800181 0.000000 33 H 8.384510 3.332450 0.000000 34 H 9.933648 2.564947 1.782785 0.000000 35 H 8.220679 3.061698 4.261978 4.696758 0.000000 36 H 9.958696 2.504123 4.745310 4.524637 1.777710 37 H 9.003469 2.488968 4.907379 4.832225 1.774820 38 H 8.731797 4.038555 2.563330 3.505548 3.446752 39 H 10.466569 4.295135 4.513251 4.671252 3.443520 40 H 13.939143 4.519962 6.127589 4.697211 6.462557 41 H 12.944582 5.779907 6.577951 6.219258 5.489015 42 H 11.986878 4.679124 3.638021 2.535620 6.706436 43 H 6.620320 5.167870 4.628879 5.197743 5.929600 44 H 11.461355 6.865189 4.777555 5.186100 7.123833 45 H 4.587661 6.827217 5.992252 6.998973 6.634066 46 H 4.601853 5.588630 4.449718 5.924383 3.815889 47 H 2.673534 8.952064 7.778137 9.065399 8.133008 48 H 2.673102 8.065346 6.683819 8.285786 6.068163 36 37 38 39 40 36 H 0.000000 37 H 1.774226 0.000000 38 H 3.959190 4.798865 0.000000 39 H 3.084797 4.626053 2.395767 0.000000 40 H 4.987230 6.207840 5.990237 4.955609 0.000000 41 H 4.456210 6.226573 4.730782 2.502849 4.297046 42 H 6.208529 6.992686 4.582562 5.348832 4.208741 43 H 6.843622 5.657485 6.598354 8.271359 9.359796 44 H 7.146646 8.296562 3.770237 4.606412 6.601385 45 H 7.949517 6.661674 7.479158 9.248969 11.193865 46 H 5.527345 4.944375 4.334686 5.921278 9.463690 47 H 9.686314 8.461109 8.853273 10.690657 13.298330 48 H 7.834440 7.198752 6.437795 8.001595 11.898368 41 42 43 44 45 41 H 0.000000 42 H 6.131025 0.000000 43 H 10.429871 7.503971 0.000000 44 H 5.510590 4.167963 9.337582 0.000000 45 H 11.601169 9.303186 2.269830 10.390283 0.000000 46 H 8.400255 8.008101 4.772188 7.644043 4.294730 47 H 13.148350 11.261305 4.705623 11.661169 2.462145 48 H 10.446990 10.240381 6.321920 9.316586 4.959042 46 47 48 46 H 0.000000 47 H 4.958891 0.000000 48 H 2.485775 4.300878 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2893777 0.0618044 0.0598617 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3108.1225836444 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : TetraHydroFuran, Eps= 7.425700 Eps(inf)= 1.974025 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-44069.chk" B after Tr= -0.000002 -0.000006 0.000000 Rot= 1.000000 -0.000008 -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= 41381388. Iteration 1 A*A^-1 deviation from unit magnitude is 3.89D-15 for 596. Iteration 1 A*A^-1 deviation from orthogonality is 2.84D-15 for 1343 232. Iteration 1 A^-1*A deviation from unit magnitude is 3.89D-15 for 596. Iteration 1 A^-1*A deviation from orthogonality is 1.55D-15 for 3683 241. Error on total polarization charges = 0.00945 SCF Done: E(RM062X) = -1794.88001253 A.U. after 5 cycles NFock= 5 Conv=0.57D-08 -V/T= 2.0070 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000004124 -0.000003334 -0.000010034 2 9 0.000000901 -0.000001664 -0.000001574 3 9 -0.000002276 0.000000414 0.000000179 4 8 0.000000354 0.000000949 -0.000004136 5 7 -0.000000082 -0.000002264 0.000005399 6 7 0.000006428 0.000001298 -0.000000141 7 7 0.000005218 -0.000000020 0.000003545 8 7 0.000000424 -0.000000585 -0.000001719 9 7 -0.000001334 -0.000004538 -0.000001902 10 6 0.000003309 -0.000004763 0.000005970 11 6 -0.000001683 0.000004283 -0.000001761 12 6 -0.000003187 -0.000000618 0.000001640 13 6 -0.000003586 0.000001221 -0.000010276 14 6 0.000000155 -0.000002769 -0.000004449 15 6 0.000001998 -0.000002717 0.000008390 16 6 -0.000002609 -0.000002317 0.000007471 17 6 0.000002418 0.000002061 0.000002214 18 6 -0.000009360 -0.000002203 -0.000007571 19 6 0.000001368 -0.000000522 -0.000000250 20 6 -0.000005990 0.000001009 0.000000800 21 6 0.000007035 -0.000005779 0.000003235 22 6 0.000005362 -0.000003577 0.000003782 23 6 0.000005355 0.000003268 -0.000002930 24 6 0.000001449 0.000000287 -0.000001155 25 6 -0.000009540 0.000003538 0.000010271 26 6 0.000005519 0.000000831 -0.000001710 27 6 -0.000001846 0.000002882 -0.000004968 28 6 -0.000005485 -0.000003464 0.000002812 29 6 0.000000875 0.000000144 0.000002859 30 6 0.000002507 -0.000002963 -0.000006966 31 6 -0.000001481 0.000015669 0.000003323 32 1 0.000000635 -0.000001583 -0.000001210 33 1 -0.000000444 -0.000001606 0.000001249 34 1 0.000000031 -0.000003066 0.000001280 35 1 0.000000369 0.000002849 -0.000002242 36 1 0.000000315 0.000002092 -0.000002484 37 1 -0.000000420 0.000001322 -0.000004383 38 1 -0.000000230 0.000002550 0.000002149 39 1 0.000000642 0.000003176 0.000001784 40 1 0.000000574 -0.000001906 0.000000705 41 1 -0.000000162 0.000003742 0.000000298 42 1 -0.000001182 -0.000000959 0.000003354 43 1 0.000001191 -0.000003176 -0.000002348 44 1 -0.000000463 0.000001133 0.000005833 45 1 0.000000495 -0.000002566 -0.000001559 46 1 0.000000900 0.000002020 -0.000000498 47 1 0.000001080 -0.000001332 -0.000000705 48 1 -0.000001424 0.000003556 -0.000001571 ------------------------------------------------------------------- Cartesian Forces: Max 0.000015669 RMS 0.000003712 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000012716 RMS 0.000001651 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= 1.56D-10 DEPred=-2.20D-09 R=-7.10D-02 Trust test=-7.10D-02 RLast= 1.06D-03 DXMaxT set to 7.50D-02 ITU= -1 0 0 0 0 0 -1 1 1 0 1 0 0 0 Eigenvalues --- 0.00117 0.00338 0.00438 0.00525 0.00749 Eigenvalues --- 0.00903 0.01012 0.01310 0.01387 0.01517 Eigenvalues --- 0.01690 0.01744 0.01800 0.02024 0.02086 Eigenvalues --- 0.02097 0.02148 0.02152 0.02180 0.02182 Eigenvalues --- 0.02185 0.02198 0.02204 0.02209 0.02214 Eigenvalues --- 0.02237 0.02250 0.02273 0.02280 0.02298 Eigenvalues --- 0.02412 0.02485 0.02511 0.02546 0.02793 Eigenvalues --- 0.03914 0.04540 0.04891 0.05145 0.05503 Eigenvalues --- 0.05646 0.05719 0.05801 0.05961 0.06916 Eigenvalues --- 0.07393 0.07953 0.08413 0.09263 0.12425 Eigenvalues --- 0.14713 0.15800 0.15938 0.15999 0.16000 Eigenvalues --- 0.16000 0.16002 0.16002 0.16004 0.16007 Eigenvalues --- 0.16014 0.16056 0.16112 0.16496 0.17045 Eigenvalues --- 0.17333 0.19416 0.20384 0.21983 0.22340 Eigenvalues --- 0.22682 0.23326 0.23608 0.23949 0.24107 Eigenvalues --- 0.24195 0.24440 0.24846 0.24942 0.25010 Eigenvalues --- 0.25143 0.25509 0.25849 0.25972 0.27139 Eigenvalues --- 0.28273 0.29309 0.29589 0.30465 0.31097 Eigenvalues --- 0.31648 0.33113 0.33761 0.34066 0.34500 Eigenvalues --- 0.34518 0.34573 0.34611 0.34888 0.35282 Eigenvalues --- 0.35416 0.35479 0.35496 0.35558 0.35606 Eigenvalues --- 0.35680 0.35877 0.35945 0.36122 0.36421 Eigenvalues --- 0.37152 0.39741 0.39839 0.41892 0.42560 Eigenvalues --- 0.43045 0.43808 0.45226 0.45791 0.46650 Eigenvalues --- 0.46753 0.47220 0.47466 0.47577 0.47681 Eigenvalues --- 0.48048 0.49368 0.50164 0.51316 0.52845 Eigenvalues --- 0.53146 0.54069 0.56339 0.56687 0.62973 Eigenvalues --- 0.63740 0.65361 1.29712 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 14 13 12 11 10 9 8 7 6 5 RFO step: Lambda=-2.58026067D-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=T Rises=F RFO-DIIS coefs: 0.67902 0.32098 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00011429 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000001 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29784 -0.00001 -0.00001 -0.00001 -0.00002 3.29782 R2 3.24216 0.00000 0.00000 0.00000 0.00001 3.24217 R3 2.55464 -0.00000 -0.00000 -0.00000 -0.00000 2.55464 R4 2.53213 0.00000 -0.00000 0.00000 0.00000 2.53213 R5 2.65870 0.00000 0.00000 0.00000 0.00001 2.65870 R6 1.83934 0.00000 0.00000 0.00000 0.00000 1.83934 R7 2.54914 0.00000 0.00000 0.00000 0.00000 2.54915 R8 2.74125 -0.00000 -0.00000 -0.00000 -0.00000 2.74125 R9 2.53557 -0.00000 0.00000 -0.00000 -0.00000 2.53557 R10 2.44884 0.00000 0.00000 -0.00000 0.00000 2.44885 R11 2.60881 -0.00001 -0.00000 -0.00001 -0.00001 2.60880 R12 2.49831 0.00001 0.00000 0.00001 0.00001 2.49832 R13 2.49886 0.00000 0.00000 0.00000 0.00000 2.49886 R14 2.56133 -0.00001 -0.00000 -0.00001 -0.00001 2.56133 R15 2.18818 -0.00000 0.00000 -0.00000 -0.00000 2.18818 R16 2.93984 -0.00000 -0.00000 -0.00000 -0.00001 2.93983 R17 2.92474 0.00000 0.00000 -0.00000 0.00000 2.92475 R18 2.89468 0.00000 0.00000 0.00000 0.00001 2.89468 R19 2.89267 0.00000 0.00000 0.00000 0.00001 2.89268 R20 2.84853 0.00000 0.00000 0.00000 0.00000 2.84854 R21 2.06949 0.00000 -0.00000 0.00000 0.00000 2.06949 R22 2.06506 -0.00000 -0.00000 -0.00000 -0.00000 2.06506 R23 2.05967 0.00000 -0.00000 0.00000 0.00000 2.05967 R24 2.63331 0.00000 0.00000 0.00000 0.00001 2.63331 R25 2.63705 -0.00000 -0.00000 -0.00000 -0.00001 2.63705 R26 2.06064 0.00000 -0.00000 0.00000 0.00000 2.06064 R27 2.06429 -0.00000 -0.00000 0.00000 -0.00000 2.06429 R28 2.06364 -0.00000 -0.00000 -0.00000 -0.00000 2.06364 R29 2.61507 -0.00000 -0.00000 0.00000 -0.00000 2.61507 R30 2.63054 0.00000 0.00000 0.00000 0.00000 2.63054 R31 2.04781 -0.00000 0.00000 0.00000 0.00000 2.04781 R32 2.58570 0.00000 0.00000 0.00000 0.00000 2.58570 R33 2.78744 0.00000 0.00000 0.00000 0.00000 2.78744 R34 2.62053 0.00000 0.00000 -0.00000 0.00000 2.62053 R35 2.04592 0.00000 0.00000 0.00000 0.00000 2.04592 R36 2.61808 -0.00000 -0.00000 -0.00000 -0.00000 2.61808 R37 2.04693 0.00000 0.00000 -0.00000 -0.00000 2.04693 R38 2.04313 -0.00000 0.00000 -0.00000 -0.00000 2.04313 R39 2.04066 -0.00000 -0.00000 0.00000 -0.00000 2.04066 R40 2.64783 0.00000 0.00000 0.00000 0.00000 2.64784 R41 2.64696 0.00000 -0.00000 0.00000 0.00000 2.64696 R42 2.04175 0.00000 0.00000 0.00000 0.00000 2.04176 R43 2.61874 -0.00000 0.00000 -0.00001 -0.00001 2.61873 R44 2.04957 0.00000 -0.00000 0.00000 0.00000 2.04957 R45 2.62070 -0.00000 0.00000 -0.00000 -0.00000 2.62070 R46 2.04772 -0.00000 0.00000 -0.00000 -0.00000 2.04772 R47 2.64578 0.00000 0.00000 0.00000 0.00000 2.64579 R48 2.04868 0.00000 0.00000 0.00000 0.00000 2.04869 R49 2.64389 -0.00000 0.00000 -0.00000 -0.00000 2.64388 R50 2.04886 0.00000 0.00000 0.00000 0.00000 2.04886 R51 2.71763 -0.00000 -0.00000 0.00000 -0.00000 2.71763 A1 1.56069 0.00000 0.00000 0.00000 0.00000 1.56069 A2 1.87626 -0.00000 -0.00000 0.00000 0.00000 1.87626 A3 2.09755 0.00000 0.00000 0.00000 0.00000 2.09755 A4 1.91305 -0.00000 -0.00000 -0.00000 -0.00000 1.91305 A5 2.26404 -0.00000 -0.00001 -0.00000 -0.00001 2.26403 A6 1.95066 -0.00000 -0.00000 -0.00000 -0.00000 1.95065 A7 1.79294 -0.00000 0.00000 -0.00000 -0.00000 1.79294 A8 1.79176 0.00000 0.00000 -0.00000 0.00000 1.79177 A9 1.87158 -0.00000 -0.00000 0.00001 0.00000 1.87158 A10 1.90137 0.00000 -0.00000 0.00001 0.00001 1.90138 A11 1.92962 -0.00000 -0.00000 -0.00001 -0.00001 1.92961 A12 1.92124 0.00000 0.00000 0.00000 0.00001 1.92125 A13 1.91052 0.00000 0.00000 0.00000 0.00001 1.91052 A14 1.92869 -0.00000 0.00000 -0.00002 -0.00001 1.92867 A15 1.94043 -0.00000 0.00000 -0.00000 -0.00000 1.94042 A16 1.94839 0.00000 -0.00000 0.00001 0.00001 1.94840 A17 1.85779 -0.00000 0.00000 0.00000 0.00000 1.85779 A18 1.92061 -0.00000 -0.00000 0.00000 -0.00000 1.92061 A19 1.91218 0.00000 0.00000 -0.00000 -0.00000 1.91218 A20 1.88231 -0.00000 0.00000 -0.00001 -0.00001 1.88230 A21 1.92779 0.00000 -0.00000 -0.00000 -0.00000 1.92779 A22 1.89952 -0.00000 -0.00000 -0.00000 -0.00000 1.89952 A23 1.87791 0.00000 0.00000 0.00000 0.00000 1.87791 A24 1.89321 0.00000 -0.00001 0.00001 0.00000 1.89321 A25 1.95322 -0.00000 0.00000 -0.00001 -0.00001 1.95321 A26 1.91160 0.00000 0.00000 0.00000 0.00000 1.91160 A27 2.13275 -0.00001 -0.00000 -0.00001 -0.00001 2.13274 A28 2.11510 0.00000 0.00000 0.00000 0.00000 2.11510 A29 2.03533 0.00000 0.00000 0.00001 0.00001 2.03534 A30 1.91671 -0.00000 -0.00000 -0.00000 -0.00000 1.91671 A31 1.92915 -0.00000 -0.00000 -0.00000 -0.00000 1.92915 A32 1.91891 0.00000 -0.00000 0.00000 0.00000 1.91891 A33 1.90342 0.00000 0.00000 -0.00000 -0.00000 1.90342 A34 1.89930 0.00000 0.00000 0.00000 0.00000 1.89931 A35 1.89591 0.00000 0.00000 0.00000 0.00000 1.89591 A36 1.98871 0.00000 0.00000 0.00000 0.00000 1.98871 A37 2.11410 -0.00000 0.00000 -0.00001 -0.00000 2.11410 A38 2.18038 -0.00000 -0.00000 0.00000 -0.00000 2.18038 A39 2.07456 -0.00000 -0.00000 0.00000 0.00000 2.07456 A40 2.04855 0.00000 0.00000 0.00000 0.00000 2.04856 A41 2.16004 -0.00000 -0.00000 -0.00001 -0.00001 2.16004 A42 2.12733 -0.00000 -0.00000 -0.00000 -0.00000 2.12733 A43 2.06256 -0.00000 -0.00000 -0.00001 -0.00001 2.06255 A44 2.09326 0.00000 0.00000 0.00001 0.00001 2.09327 A45 2.00331 0.00000 0.00000 0.00000 0.00001 2.00332 A46 2.07576 0.00000 0.00000 -0.00000 0.00000 2.07577 A47 2.20408 -0.00000 -0.00001 -0.00000 -0.00001 2.20407 A48 2.04232 -0.00000 -0.00000 -0.00000 -0.00000 2.04232 A49 2.11492 -0.00000 0.00000 -0.00001 -0.00001 2.11491 A50 2.12595 0.00000 -0.00000 0.00001 0.00001 2.12595 A51 2.06722 -0.00000 -0.00000 -0.00000 -0.00000 2.06721 A52 2.12494 0.00000 -0.00000 -0.00000 -0.00000 2.12494 A53 2.09103 0.00000 0.00000 0.00000 0.00000 2.09104 A54 1.92546 0.00000 -0.00000 0.00000 0.00000 1.92546 A55 2.13945 0.00000 0.00000 0.00001 0.00001 2.13946 A56 2.21826 -0.00000 -0.00000 -0.00001 -0.00001 2.21825 A57 1.92138 -0.00000 -0.00000 -0.00001 -0.00001 1.92137 A58 2.11011 0.00000 0.00001 0.00001 0.00001 2.11012 A59 2.25166 0.00000 -0.00000 -0.00000 -0.00000 2.25166 A60 2.06682 -0.00000 -0.00000 -0.00000 -0.00001 2.06681 A61 2.08225 0.00000 0.00000 -0.00000 -0.00000 2.08225 A62 2.13412 0.00000 0.00000 0.00000 0.00001 2.13413 A63 2.11840 -0.00000 -0.00000 -0.00000 -0.00000 2.11840 A64 2.08475 0.00000 -0.00000 0.00000 0.00000 2.08475 A65 2.08003 0.00000 0.00000 0.00000 0.00000 2.08003 A66 2.00136 -0.00000 -0.00000 0.00000 0.00000 2.00136 A67 2.12467 0.00000 -0.00000 0.00000 0.00000 2.12467 A68 2.15714 0.00000 0.00000 -0.00000 -0.00000 2.15714 A69 2.10624 0.00000 -0.00000 0.00000 -0.00000 2.10624 A70 2.09957 0.00000 -0.00000 0.00000 -0.00000 2.09957 A71 2.07730 -0.00000 0.00000 -0.00000 0.00000 2.07730 A72 2.10531 -0.00000 -0.00000 -0.00000 -0.00000 2.10531 A73 2.07632 0.00000 0.00000 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0.00003 0.00000 0.00000 0.00000 0.00001 0.00004 D117 -0.00112 -0.00000 -0.00000 -0.00000 -0.00001 -0.00112 D118 -3.13948 -0.00000 -0.00000 -0.00001 -0.00001 -3.13949 D119 3.13380 -0.00000 -0.00001 -0.00000 -0.00001 3.13379 D120 -0.00457 -0.00000 -0.00000 -0.00000 -0.00001 -0.00458 D121 0.00276 0.00000 0.00000 0.00001 0.00001 0.00277 D122 3.14113 0.00000 0.00000 0.00001 0.00001 3.14114 D123 -3.14044 0.00000 0.00000 0.00000 0.00000 -3.14044 D124 -0.00208 0.00000 0.00000 0.00000 0.00000 -0.00207 Item Value Threshold Converged? Maximum Force 0.000013 0.000002 NO RMS Force 0.000002 0.000001 NO Maximum Displacement 0.000659 0.000006 NO RMS Displacement 0.000114 0.000004 NO Predicted change in Energy=-2.144268D-09 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.754067 -1.555936 2.612497 2 9 0 -3.553557 -0.916235 1.743567 3 9 0 -6.941289 -0.984737 -1.483286 4 8 0 -0.784388 0.301710 -1.226848 5 7 0 -2.197547 2.004098 0.781196 6 7 0 1.567670 -1.039570 0.239347 7 7 0 -1.989780 2.741039 -0.329397 8 7 0 -3.821823 3.467890 0.764246 9 7 0 8.692240 0.789692 -1.727365 10 6 0 -1.505914 -0.181818 -0.120034 11 6 0 -0.868386 -1.541059 0.287648 12 6 0 -1.382595 0.832780 1.042199 13 6 0 -2.976631 -0.398257 -0.489569 14 6 0 -0.781956 -2.492241 -0.908572 15 6 0 0.496950 -1.353599 0.898313 16 6 0 -3.934273 -0.760044 0.455864 17 6 0 -3.422214 -0.242498 -1.802777 18 6 0 2.666632 -0.934827 1.068283 19 6 0 -5.270405 -0.963031 0.158299 20 6 0 -4.754712 -0.437450 -2.155161 21 6 0 -3.298950 2.440088 1.411403 22 6 0 2.412616 -1.176945 2.390814 23 6 0 -5.654038 -0.794385 -1.163589 24 6 0 3.971136 -0.574305 0.481715 25 6 0 -2.987484 3.607763 -0.294720 26 6 0 5.155745 -0.667995 1.224152 27 6 0 4.030102 -0.128517 -0.844856 28 6 0 6.372374 -0.316035 0.661738 29 6 0 5.242465 0.224435 -1.418311 30 6 0 6.417072 0.132519 -0.663801 31 6 0 7.677369 0.496563 -1.253107 32 1 0 -1.521958 -1.972868 1.052950 33 1 0 -0.337359 1.141152 1.123194 34 1 0 -1.711376 0.407209 1.990218 35 1 0 -0.120458 -2.072931 -1.667303 36 1 0 -1.770859 -2.649665 -1.345112 37 1 0 -0.384092 -3.457657 -0.588869 38 1 0 -1.022360 1.238083 -1.344999 39 1 0 -2.696868 0.030241 -2.560271 40 1 0 -5.980219 -1.239394 0.927668 41 1 0 -5.097869 -0.317529 -3.175536 42 1 0 -3.666289 1.987601 2.322042 43 1 0 3.091412 -1.146054 3.230103 44 1 0 -3.109646 4.364461 -1.056204 45 1 0 5.133680 -1.030081 2.246274 46 1 0 3.112348 -0.060876 -1.417003 47 1 0 7.287384 -0.391667 1.238234 48 1 0 5.285628 0.571701 -2.444495 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.440708 0.000000 3 F 8.736145 4.679103 0.000000 4 O 4.534122 4.239700 6.295088 0.000000 5 N 4.973885 3.360545 6.046826 2.987873 0.000000 6 N 2.561332 5.338994 8.681754 3.079113 4.871794 7 N 5.886206 4.485335 6.303198 2.865085 1.348950 8 N 7.042274 4.500176 5.882887 4.818211 2.186606 9 N 9.346174 12.842006 15.735800 9.502375 11.240780 10 C 3.802951 2.864476 5.660958 1.406924 2.463494 11 C 2.835048 3.117732 6.350265 2.386745 3.818167 12 C 3.568910 2.874726 6.370285 2.405922 1.450606 13 C 4.988100 2.363904 4.129158 2.416498 2.827211 14 C 3.953981 4.147218 6.367123 2.812022 5.007622 15 C 1.745130 4.160812 7.818918 2.982983 4.306758 16 C 5.221594 1.351858 3.585099 3.725669 3.280630 17 C 6.217804 3.612164 3.610663 2.754266 3.636471 18 C 2.535404 6.256765 9.941084 4.325065 5.690337 19 C 6.532143 2.337270 2.342462 4.862361 4.316748 20 C 7.370768 4.107565 2.352033 4.143862 4.595916 21 C 5.817025 3.382315 5.777135 4.225642 1.341765 22 C 1.715681 6.006840 10.126260 5.049231 5.827822 23 C 7.476804 3.588652 1.339947 4.991885 4.853970 24 C 3.981628 7.637421 11.095527 5.128509 6.692571 25 C 7.008203 4.994158 6.175461 4.080745 2.086466 26 C 4.700076 8.728308 12.400355 6.498686 7.836275 27 C 4.972245 8.051852 11.023255 4.848746 6.780539 28 C 6.075211 10.002735 13.501923 7.427491 8.879237 29 C 6.289901 9.416401 12.243782 6.030389 7.959826 30 C 6.756821 10.310614 13.430028 7.225419 8.933225 31 C 8.190712 11.709388 14.695320 8.464042 10.194363 32 H 2.790396 2.391824 6.064491 3.303815 4.043084 33 H 3.268566 3.868027 7.411143 2.535192 2.078927 34 H 3.212411 2.281660 6.430765 3.349619 2.061104 35 H 4.398723 4.975756 6.909542 2.504740 5.189568 36 H 4.820183 3.965190 5.433639 3.114117 5.134273 37 H 3.893673 4.684506 7.064854 3.834071 5.915781 38 H 5.159846 4.537322 6.324063 0.973337 2.547264 39 H 6.417354 4.489182 4.495018 2.347188 3.912906 40 H 6.949062 2.580467 2.607912 5.832118 4.985007 41 H 8.323468 5.190464 2.589802 4.773568 5.427480 42 H 5.672791 2.963039 5.834462 4.872597 2.128774 43 H 2.452065 6.813092 11.085899 6.081305 6.625232 44 H 7.964845 5.993457 6.593770 4.684217 3.127184 45 H 4.426246 8.702515 12.637902 6.989978 8.068432 46 H 4.902403 7.426650 10.096214 3.918186 6.106651 47 H 6.777045 10.865382 14.498743 8.468230 9.793493 48 H 7.115831 9.893686 12.363007 6.196827 8.273739 6 7 8 9 10 6 N 0.000000 7 N 5.222252 0.000000 8 N 7.045519 2.254052 0.000000 9 N 7.614044 10.948407 13.037739 0.000000 10 C 3.211200 2.970025 4.412001 10.369652 0.000000 11 C 2.487607 4.469298 5.834338 10.044812 1.555693 12 C 3.585293 2.427221 3.601513 10.448667 1.547709 13 C 4.646856 3.294648 4.151324 11.794317 1.531800 14 C 2.991440 5.401990 6.896541 10.059915 2.546362 15 C 1.295874 4.945417 6.474298 8.868520 2.534081 16 C 5.513292 4.081086 4.240656 12.907246 2.561822 17 C 5.450187 3.622735 4.529490 12.158581 2.550983 18 C 1.380515 6.094888 7.847063 6.862767 4.403323 19 C 6.838984 4.971970 4.700918 14.198001 3.854758 20 C 6.787395 4.591411 4.964364 13.509604 3.842106 21 C 6.096369 2.198836 1.322341 12.504571 3.526282 22 C 2.315516 6.490857 7.942823 7.762779 4.759150 23 C 7.360802 5.159640 5.023998 14.444474 4.321016 24 C 2.460054 6.868910 8.783471 5.387889 5.523968 25 C 6.529346 1.322054 1.355395 12.099998 4.072652 26 C 3.739278 8.068058 9.895140 4.831470 6.813289 27 C 2.840614 6.688724 8.784991 4.832955 5.583519 28 C 4.877202 8.958441 10.874293 3.508878 7.918119 29 C 4.224886 7.734623 9.871417 3.509412 6.884126 30 C 5.070126 8.808596 10.862734 2.596042 7.947842 31 C 6.474222 9.967180 12.046988 1.157933 9.277755 32 H 3.328482 4.934638 5.913931 10.940371 2.141029 33 H 3.027519 2.720321 4.205239 9.475382 2.159024 34 H 3.988842 3.302254 3.914685 11.054499 2.200529 35 H 2.748258 5.334666 7.093182 9.266168 2.808885 36 H 4.030967 5.489926 6.788249 11.020514 2.767902 37 H 3.215970 6.408540 7.849339 10.085433 3.494197 38 H 3.795538 2.055779 4.154269 9.732456 1.936617 39 H 5.212354 3.581228 4.912776 11.444749 2.723618 40 H 7.581843 5.774743 5.181111 15.048171 4.715459 41 H 7.524106 5.207260 5.610666 13.910077 4.717695 42 H 6.394975 3.226218 2.154571 13.060089 3.916291 43 H 3.358236 7.321068 8.669587 7.726116 5.769625 44 H 7.263559 2.101868 2.150599 12.349653 4.910909 45 H 4.091977 8.461626 10.130606 5.636021 7.099519 46 H 2.467259 5.921598 8.080393 5.652874 4.798447 47 H 5.842318 9.916505 11.770103 3.487694 8.900057 48 H 4.860290 7.881068 10.081150 3.488094 7.217752 11 12 13 14 15 11 C 0.000000 12 C 2.543397 0.000000 13 C 2.520865 2.530359 0.000000 14 C 1.530738 3.901543 3.062178 0.000000 15 C 1.507380 2.886805 3.860656 2.489365 0.000000 16 C 3.168271 3.064627 1.393488 3.846985 4.492639 17 C 3.546572 3.661989 1.395465 3.582165 4.887768 18 C 3.670593 4.418297 5.878880 4.269221 2.216253 19 C 4.441692 4.372790 2.449511 4.860337 5.827740 20 C 4.721101 4.817445 2.436659 4.643160 6.143532 21 C 4.797916 2.528274 3.431294 6.003783 5.391120 22 C 3.914187 4.501264 6.160109 4.777158 2.434859 23 C 5.056291 5.075273 2.789216 5.165746 6.511437 24 C 4.938952 5.563853 7.017539 5.310674 3.584804 25 C 5.598223 3.473263 4.010770 6.515460 6.178974 26 C 6.158688 6.710836 8.315356 6.567548 4.720233 27 C 5.222358 5.812259 7.020919 5.361638 4.125849 28 C 7.353178 7.848826 9.419988 7.641086 5.971023 29 C 6.585572 7.093350 8.294809 6.628259 5.511520 30 C 7.535517 8.014712 9.410300 7.666504 6.300523 31 C 8.919403 9.352241 10.718742 8.978410 7.720759 32 H 1.095127 2.809127 2.640992 2.159843 2.117403 33 H 2.859088 1.092781 3.454930 4.186560 2.640157 34 H 2.721236 1.089930 2.898100 4.204000 3.028103 35 H 2.159656 4.168638 3.514159 1.090446 2.735144 36 H 2.170109 4.239980 2.693452 1.092373 3.443211 37 H 2.162446 4.697365 4.011365 1.092033 2.723051 38 H 3.226898 2.448011 2.688595 3.763453 3.749342 39 H 3.731350 3.917802 2.132999 3.571822 4.906861 40 H 5.160568 5.044321 3.426020 5.653613 6.478242 41 H 5.601713 5.737226 3.423534 5.338126 6.997977 42 H 4.941504 2.861270 3.751413 6.230989 5.524779 43 H 4.949149 5.359052 7.156557 5.826134 3.494503 44 H 6.457890 4.456319 4.798150 7.242534 7.037321 45 H 6.334202 6.883450 8.582610 6.861904 4.839517 46 H 4.576354 5.201038 6.168438 4.619052 3.724530 47 H 8.291037 8.758209 10.408427 8.610194 6.866647 48 H 7.056929 7.529302 8.545612 6.968671 6.149193 16 17 18 19 20 16 C 0.000000 17 C 2.373081 0.000000 18 C 6.631557 6.767300 0.000000 19 C 1.383835 2.789409 7.989081 0.000000 20 C 2.755837 1.392024 8.106437 2.427812 0.000000 21 C 3.399637 4.188367 6.862649 4.127726 4.808310 22 C 6.648371 7.246008 1.368296 8.003668 8.519585 23 C 2.362498 2.386248 8.615945 1.386724 1.385426 24 C 7.907633 7.745361 1.475049 9.255366 9.116593 25 C 4.531834 4.157853 7.379833 5.129241 4.790416 26 C 9.122893 9.106302 2.508223 10.484642 10.473303 27 C 8.094564 7.514494 2.483806 9.391601 8.887368 28 C 10.318260 10.100159 3.778983 11.671605 11.478751 29 C 9.417762 8.685765 3.763238 10.696552 10.046124 30 C 10.449912 9.912086 4.266749 11.767464 11.285291 31 C 11.803807 11.137733 5.704842 13.106005 12.499709 32 H 2.765270 3.841917 4.315327 3.983846 4.806265 33 H 4.122822 4.471256 3.651940 5.449179 5.722989 34 H 2.942446 4.211401 4.670972 4.230859 5.211478 35 H 4.558146 3.777622 4.067748 5.575541 4.938533 36 H 3.390360 2.954807 5.334460 4.165550 3.801770 37 H 4.579560 4.587048 4.291589 5.536920 5.538704 38 H 3.964196 2.856743 4.914685 5.015047 4.170639 39 H 3.354517 1.083656 6.547128 3.873023 2.148853 40 H 2.153665 3.872018 8.653355 1.082654 3.413036 41 H 3.838858 2.167467 8.870091 3.400132 1.083191 42 H 3.332265 4.695429 7.086493 3.995147 5.206812 43 H 7.563442 8.280919 2.213260 8.910077 9.542791 44 H 5.406191 4.677515 8.121655 5.875889 5.193486 45 H 9.246960 9.498338 2.735519 10.611745 10.839933 46 H 7.324706 6.548458 2.671909 8.577063 7.910582 47 H 11.254927 11.133979 4.655669 12.617083 12.511167 48 H 9.756649 8.769335 4.633398 10.979972 10.095075 21 22 23 24 25 21 C 0.000000 22 C 6.831117 0.000000 23 C 4.758029 8.823323 0.000000 24 C 7.924963 2.537089 9.767263 0.000000 25 C 2.090773 7.698481 5.219612 8.155669 0.000000 26 C 9.009834 3.024052 11.071075 1.401175 9.322085 27 C 8.087239 3.766301 9.712237 1.400712 7.969251 28 C 10.084281 4.405741 12.173546 2.421788 10.194016 29 C 9.266724 4.947863 10.946993 2.421644 8.968915 30 C 10.199629 5.203944 12.116957 2.791847 10.032907 31 C 11.461086 6.617886 13.394065 4.229956 11.150658 32 H 4.770783 4.231341 4.834868 5.697049 5.925152 33 H 3.246740 3.813502 6.102684 4.681604 3.888163 34 H 2.643485 4.435914 5.189885 5.960696 4.134361 35 H 6.320489 4.866987 5.701659 4.858528 6.509539 36 H 5.986570 5.798923 4.307446 6.372984 6.460566 37 H 6.876109 4.679929 5.932592 5.331780 7.535538 38 H 3.771662 5.620295 5.061253 5.617529 3.252720 39 H 4.684448 7.216465 3.372771 7.354008 4.244507 40 H 4.578405 8.519646 2.162818 9.983520 5.826288 41 H 5.646288 9.387770 2.141178 9.782037 5.306669 42 H 1.081178 6.853624 4.882645 8.263197 3.151690 43 H 7.550153 1.079873 9.793421 2.941844 8.483875 44 H 3.134985 8.548947 5.753187 8.768927 1.080450 45 H 9.156874 2.728855 11.316253 2.161692 9.691211 46 H 7.440392 4.029231 8.800669 2.146219 7.205996 47 H 10.959894 5.070351 13.168574 3.406344 11.131860 48 H 9.594467 5.890006 11.098793 3.406453 9.071030 26 27 28 29 30 26 C 0.000000 27 C 2.416383 0.000000 28 C 1.385775 2.791277 0.000000 29 C 2.790441 1.386813 2.428046 0.000000 30 C 2.407517 2.408017 1.400091 1.399084 0.000000 31 C 3.721773 3.722895 2.455598 2.455627 1.438109 32 H 6.806153 6.150502 8.075805 7.529455 8.390953 33 H 5.784238 4.955805 6.881632 6.199521 7.059252 34 H 6.992873 6.425669 8.224048 7.746443 8.555171 35 H 6.178404 4.656642 7.118145 5.839592 6.972110 36 H 7.648921 6.344888 8.705488 7.579745 8.674500 37 H 6.462125 5.534783 7.555372 6.775244 7.690957 38 H 6.957202 5.257862 7.818207 6.346723 7.551917 39 H 8.744880 6.944061 9.630805 8.023391 9.309724 40 H 11.154555 10.226555 12.389910 11.558333 12.574090 41 H 11.163184 9.422720 12.095088 10.502574 11.794287 42 H 9.278245 8.587295 10.432550 9.821654 10.678519 43 H 2.917850 4.303698 4.248546 5.302171 5.277997 44 H 9.941948 8.438455 10.712940 9.328917 10.431763 45 H 1.084586 3.403791 2.134240 3.874897 3.386336 46 H 3.394079 1.083605 3.874796 2.149141 3.394984 47 H 2.149520 3.875358 1.084117 3.408593 2.156375 48 H 3.874621 2.150696 3.408486 1.084210 2.154975 31 32 33 34 35 31 C 0.000000 32 H 9.800184 0.000000 33 H 8.384401 3.332466 0.000000 34 H 9.933563 2.564979 1.782786 0.000000 35 H 8.220704 3.061697 4.261954 4.696762 0.000000 36 H 9.958727 2.504138 4.745288 4.524648 1.777710 37 H 9.003568 2.488957 4.907381 4.832242 1.774822 38 H 8.731757 4.038559 2.563318 3.505534 3.446754 39 H 10.466658 4.295139 4.513238 4.671214 3.443634 40 H 13.939119 4.519930 6.127569 4.697162 6.462620 41 H 12.944697 5.779911 6.577939 6.219211 5.489154 42 H 11.986804 4.679109 3.638061 2.535632 6.706393 43 H 6.620299 5.167863 4.628915 5.197761 5.929570 44 H 11.461200 6.865204 4.777559 5.186105 7.123812 45 H 4.587664 6.827180 5.992315 6.999012 6.633973 46 H 4.601850 5.588664 4.449489 5.924236 3.816025 47 H 2.673541 8.952040 7.778141 9.065394 8.132952 48 H 2.673103 8.065369 6.683612 8.285638 6.068267 36 37 38 39 40 36 H 0.000000 37 H 1.774226 0.000000 38 H 3.959146 4.798864 0.000000 39 H 3.084802 4.626099 2.395776 0.000000 40 H 4.987294 6.207835 5.990265 4.955611 0.000000 41 H 4.456265 6.226631 4.730810 2.502858 4.297052 42 H 6.208455 6.992643 4.582503 5.348646 4.208568 43 H 6.843619 5.657489 6.598393 8.271414 9.359723 44 H 7.146592 8.296540 3.770200 4.606307 6.601449 45 H 7.949451 6.661604 7.479214 9.249035 11.193806 46 H 5.527450 4.944595 4.334545 5.921347 9.463675 47 H 9.686279 8.461096 8.853306 10.690741 13.298285 48 H 7.834530 7.198945 6.437675 8.001677 11.898355 41 42 43 44 45 41 H 0.000000 42 H 6.130775 0.000000 43 H 10.429908 7.504058 0.000000 44 H 5.510501 4.167957 9.337629 0.000000 45 H 11.601222 9.303311 2.269852 10.390374 0.000000 46 H 8.400355 8.007910 4.772174 7.643755 4.294735 47 H 13.148435 11.261372 4.705615 11.661193 2.462144 48 H 10.447112 10.240189 6.321893 9.316276 4.959043 46 47 48 46 H 0.000000 47 H 4.958895 0.000000 48 H 2.485768 4.300884 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2893827 0.0618050 0.0598614 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3108.1259010050 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : TetraHydroFuran, Eps= 7.425700 Eps(inf)= 1.974025 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-44069.chk" B after Tr= 0.000003 -0.000005 0.000005 Rot= 1.000000 0.000002 -0.000000 -0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 41336832. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 3181. Iteration 1 A*A^-1 deviation from orthogonality is 2.44D-15 for 3354 1626. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 3181. Iteration 1 A^-1*A deviation from orthogonality is 2.24D-15 for 1450 427. Error on total polarization charges = 0.00945 SCF Done: E(RM062X) = -1794.88001253 A.U. after 5 cycles NFock= 5 Conv=0.44D-08 -V/T= 2.0070 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000001691 -0.000003748 -0.000006500 2 9 0.000000500 -0.000002169 -0.000001363 3 9 -0.000000957 0.000000917 0.000000312 4 8 0.000001348 0.000000909 -0.000001211 5 7 0.000001519 0.000000713 0.000005319 6 7 0.000003998 0.000001427 -0.000001132 7 7 0.000001657 -0.000001977 0.000001454 8 7 0.000000839 -0.000000352 0.000001791 9 7 -0.000000721 0.000002717 -0.000000326 10 6 0.000001249 -0.000002443 0.000002866 11 6 -0.000001150 0.000002109 -0.000001831 12 6 -0.000001185 -0.000000402 0.000002120 13 6 -0.000002085 0.000000636 -0.000005703 14 6 0.000000111 -0.000000994 -0.000004039 15 6 0.000000390 -0.000001919 0.000004638 16 6 -0.000002230 -0.000002161 0.000004004 17 6 0.000000982 0.000001932 0.000001229 18 6 -0.000005107 -0.000002193 -0.000005024 19 6 0.000001648 -0.000000482 0.000000586 20 6 -0.000003494 0.000001532 0.000001038 21 6 0.000001618 -0.000006157 0.000002636 22 6 0.000003170 -0.000002617 0.000001220 23 6 0.000002263 0.000002128 -0.000002515 24 6 0.000000747 -0.000000185 -0.000001360 25 6 -0.000004727 0.000002708 0.000009284 26 6 0.000003143 -0.000000263 -0.000001465 27 6 -0.000001174 0.000001486 -0.000003067 28 6 -0.000002612 -0.000001786 0.000001446 29 6 0.000000412 0.000001553 0.000001453 30 6 0.000001102 0.000002289 -0.000003525 31 6 -0.000000802 0.000002011 -0.000000274 32 1 0.000000453 -0.000001149 -0.000001757 33 1 0.000000045 -0.000001705 0.000001309 34 1 0.000000415 -0.000002617 0.000000884 35 1 0.000000137 0.000002486 -0.000002188 36 1 0.000000163 0.000001917 -0.000002632 37 1 -0.000000198 0.000001103 -0.000004031 38 1 -0.000000383 0.000002246 0.000001950 39 1 0.000000066 0.000002930 0.000001351 40 1 0.000000197 -0.000001743 -0.000000008 41 1 -0.000000418 0.000003594 0.000000439 42 1 -0.000000442 -0.000001876 0.000003380 43 1 0.000000752 -0.000003502 -0.000002108 44 1 -0.000000188 0.000000897 0.000005767 45 1 0.000000485 -0.000002230 -0.000002042 46 1 0.000000437 0.000001930 -0.000000313 47 1 0.000000633 -0.000000991 -0.000001278 48 1 -0.000000916 0.000003492 -0.000000783 ------------------------------------------------------------------- Cartesian Forces: Max 0.000009284 RMS 0.000002379 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000003921 RMS 0.000000791 Search for a local minimum. Step number 15 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 DE= -2.40D-09 DEPred=-2.14D-09 R= 1.12D+00 Trust test= 1.12D+00 RLast= 4.51D-04 DXMaxT set to 7.50D-02 ITU= 0 -1 0 0 0 0 0 -1 1 1 0 1 0 0 0 Eigenvalues --- 0.00190 0.00294 0.00431 0.00520 0.00750 Eigenvalues --- 0.00897 0.00994 0.01320 0.01393 0.01523 Eigenvalues --- 0.01684 0.01759 0.01799 0.02033 0.02086 Eigenvalues --- 0.02098 0.02147 0.02152 0.02180 0.02182 Eigenvalues --- 0.02185 0.02196 0.02204 0.02209 0.02214 Eigenvalues --- 0.02236 0.02252 0.02273 0.02281 0.02295 Eigenvalues --- 0.02413 0.02496 0.02526 0.02609 0.02801 Eigenvalues --- 0.03985 0.04875 0.04967 0.05190 0.05562 Eigenvalues --- 0.05643 0.05720 0.05824 0.06688 0.07069 Eigenvalues --- 0.07551 0.08000 0.08417 0.09274 0.12466 Eigenvalues --- 0.14704 0.15742 0.15869 0.15955 0.16000 Eigenvalues --- 0.16000 0.16001 0.16003 0.16004 0.16008 Eigenvalues --- 0.16015 0.16060 0.16113 0.16230 0.17065 Eigenvalues --- 0.17390 0.19347 0.20389 0.21987 0.22068 Eigenvalues --- 0.22619 0.22821 0.23498 0.23920 0.24125 Eigenvalues --- 0.24255 0.24537 0.24845 0.24951 0.24983 Eigenvalues --- 0.25079 0.25225 0.25805 0.25993 0.27262 Eigenvalues --- 0.28480 0.28795 0.29341 0.30328 0.30946 Eigenvalues --- 0.31640 0.32934 0.33528 0.34038 0.34485 Eigenvalues --- 0.34528 0.34570 0.34618 0.34879 0.35240 Eigenvalues --- 0.35461 0.35478 0.35508 0.35555 0.35595 Eigenvalues --- 0.35654 0.35733 0.35902 0.36096 0.36290 Eigenvalues --- 0.37074 0.39764 0.39925 0.41893 0.42582 Eigenvalues --- 0.43062 0.43811 0.44714 0.45802 0.46570 Eigenvalues --- 0.46694 0.47148 0.47243 0.47518 0.47633 Eigenvalues --- 0.48101 0.49221 0.49372 0.51819 0.52410 Eigenvalues --- 0.52894 0.53360 0.54913 0.56675 0.61579 Eigenvalues --- 0.63261 0.65763 1.29745 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 15 14 13 12 11 10 9 8 7 6 RFO step: Lambda=-5.23492594D-10. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=F Rises=F RFO-DIIS coefs: 0.85057 0.14943 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00012266 RMS(Int)= 0.00000001 Iteration 2 RMS(Cart)= 0.00000001 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29782 -0.00000 0.00000 -0.00002 -0.00002 3.29780 R2 3.24217 0.00000 -0.00000 0.00001 0.00001 3.24217 R3 2.55464 -0.00000 0.00000 -0.00000 -0.00000 2.55464 R4 2.53213 0.00000 -0.00000 0.00000 0.00000 2.53214 R5 2.65870 0.00000 -0.00000 0.00001 0.00001 2.65871 R6 1.83934 0.00000 -0.00000 0.00000 0.00000 1.83934 R7 2.54915 0.00000 -0.00000 0.00000 0.00000 2.54915 R8 2.74125 -0.00000 0.00000 -0.00000 0.00000 2.74125 R9 2.53557 -0.00000 0.00000 -0.00001 -0.00001 2.53556 R10 2.44885 0.00000 -0.00000 0.00000 0.00000 2.44885 R11 2.60880 -0.00000 0.00000 -0.00001 -0.00001 2.60879 R12 2.49832 0.00000 -0.00000 0.00001 0.00001 2.49833 R13 2.49886 0.00000 -0.00000 0.00000 0.00000 2.49887 R14 2.56133 -0.00000 0.00000 -0.00001 -0.00001 2.56132 R15 2.18818 -0.00000 0.00000 -0.00000 -0.00000 2.18817 R16 2.93983 -0.00000 0.00000 -0.00001 -0.00001 2.93982 R17 2.92475 0.00000 -0.00000 0.00000 0.00000 2.92475 R18 2.89468 0.00000 -0.00000 0.00001 0.00001 2.89469 R19 2.89268 0.00000 -0.00000 0.00000 0.00000 2.89268 R20 2.84854 0.00000 -0.00000 0.00000 0.00000 2.84854 R21 2.06949 0.00000 -0.00000 0.00000 0.00000 2.06949 R22 2.06506 -0.00000 0.00000 -0.00000 -0.00000 2.06506 R23 2.05967 -0.00000 -0.00000 0.00000 0.00000 2.05967 R24 2.63331 0.00000 -0.00000 0.00001 0.00000 2.63332 R25 2.63705 -0.00000 0.00000 -0.00000 -0.00000 2.63704 R26 2.06064 0.00000 -0.00000 0.00000 0.00000 2.06065 R27 2.06429 -0.00000 0.00000 -0.00000 -0.00000 2.06429 R28 2.06364 -0.00000 0.00000 -0.00000 -0.00000 2.06364 R29 2.61507 -0.00000 0.00000 -0.00000 -0.00000 2.61507 R30 2.63054 0.00000 -0.00000 0.00000 0.00000 2.63055 R31 2.04781 -0.00000 -0.00000 -0.00000 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D115 3.14000 0.00000 -0.00000 0.00000 -0.00000 3.14000 D116 0.00004 0.00000 -0.00000 0.00000 0.00000 0.00004 D117 -0.00112 -0.00000 0.00000 -0.00000 -0.00000 -0.00112 D118 -3.13949 -0.00000 0.00000 -0.00001 -0.00001 -3.13950 D119 3.13379 0.00000 0.00000 0.00001 0.00001 3.13380 D120 -0.00458 -0.00000 0.00000 -0.00000 -0.00000 -0.00458 D121 0.00277 0.00000 -0.00000 0.00000 0.00000 0.00277 D122 3.14114 0.00000 -0.00000 0.00001 0.00001 3.14115 D123 -3.14044 0.00000 -0.00000 0.00000 0.00000 -3.14044 D124 -0.00207 0.00000 -0.00000 0.00001 0.00001 -0.00206 Item Value Threshold Converged? Maximum Force 0.000004 0.000002 NO RMS Force 0.000001 0.000001 YES Maximum Displacement 0.000765 0.000006 NO RMS Displacement 0.000123 0.000004 NO Predicted change in Energy=-6.253653D-10 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.754051 -1.556075 2.612441 2 9 0 -3.553510 -0.916307 1.743566 3 9 0 -6.941336 -0.984683 -1.483192 4 8 0 -0.784400 0.301677 -1.226889 5 7 0 -2.197490 2.004086 0.781188 6 7 0 1.567658 -1.039586 0.239324 7 7 0 -1.989689 2.741049 -0.329386 8 7 0 -3.821723 3.467924 0.764249 9 7 0 8.692220 0.789788 -1.727314 10 6 0 -1.505915 -0.181847 -0.120062 11 6 0 -0.868397 -1.541092 0.287601 12 6 0 -1.382574 0.832739 1.042179 13 6 0 -2.976647 -0.398267 -0.489574 14 6 0 -0.781969 -2.492253 -0.908639 15 6 0 0.496940 -1.353654 0.898274 16 6 0 -3.934262 -0.760076 0.455880 17 6 0 -3.422264 -0.242457 -1.802762 18 6 0 2.666612 -0.934864 1.068266 19 6 0 -5.270404 -0.963044 0.158345 20 6 0 -4.754776 -0.437385 -2.155115 21 6 0 -3.298885 2.440091 1.411390 22 6 0 2.412595 -1.177032 2.390790 23 6 0 -5.654072 -0.794348 -1.163527 24 6 0 3.971117 -0.574307 0.481714 25 6 0 -2.987362 3.607813 -0.294692 26 6 0 5.155696 -0.667782 1.224229 27 6 0 4.030116 -0.128706 -0.844920 28 6 0 6.372323 -0.315800 0.661831 29 6 0 5.242482 0.224266 -1.418357 30 6 0 6.417056 0.132565 -0.663774 31 6 0 7.677350 0.496643 -1.253064 32 1 0 -1.521972 -1.972913 1.052894 33 1 0 -0.337331 1.141082 1.123190 34 1 0 -1.711377 0.407162 1.990188 35 1 0 -0.120440 -2.072942 -1.667343 36 1 0 -1.770868 -2.649631 -1.345205 37 1 0 -0.384144 -3.457689 -0.588950 38 1 0 -1.022327 1.238066 -1.345008 39 1 0 -2.696933 0.030305 -2.560261 40 1 0 -5.980194 -1.239429 0.927728 41 1 0 -5.097962 -0.317423 -3.175474 42 1 0 -3.666260 1.987597 2.322011 43 1 0 3.091387 -1.146169 3.230083 44 1 0 -3.109492 4.364536 -1.056157 45 1 0 5.133610 -1.029707 2.246407 46 1 0 3.112390 -0.061229 -1.417129 47 1 0 7.287306 -0.391262 1.238393 48 1 0 5.285665 0.571385 -2.444592 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.440645 0.000000 3 F 8.736114 4.679103 0.000000 4 O 4.534151 4.239701 6.295100 0.000000 5 N 4.973915 3.360604 6.046836 2.987874 0.000000 6 N 2.561328 5.338942 8.681766 3.079114 4.871744 7 N 5.886232 4.485413 6.303266 2.865095 1.348952 8 N 7.042307 4.500276 5.882915 4.818204 2.186605 9 N 9.346179 12.841950 15.735832 9.502368 11.240680 10 C 3.802962 2.864470 5.660960 1.406927 2.463499 11 C 2.835039 3.117696 6.350267 2.386740 3.818167 12 C 3.568938 2.874730 6.370272 2.405932 1.450606 13 C 4.988098 2.363906 4.129155 2.416506 2.827228 14 C 3.953959 4.147196 6.367156 2.811998 5.007622 15 C 1.745122 4.160762 7.818918 2.982996 4.306748 16 C 5.221557 1.351857 3.585100 3.725676 3.280669 17 C 6.217815 3.612167 3.610664 2.754277 3.636458 18 C 2.535403 6.256700 9.941081 4.325072 5.690284 19 C 6.532100 2.337271 2.342461 4.862368 4.316780 20 C 7.370769 4.107569 2.352033 4.143876 4.595907 21 C 5.817058 3.382394 5.777121 4.225632 1.341763 22 C 1.715684 6.006770 10.126241 5.049252 5.827797 23 C 7.476778 3.588652 1.339949 4.991893 4.853978 24 C 3.981630 7.637359 11.095535 5.128509 6.692496 25 C 7.008233 4.994266 6.175554 4.080756 2.086470 26 C 4.700072 8.728216 12.400353 6.498659 7.836103 27 C 4.972256 8.051830 11.023287 4.848783 6.780569 28 C 6.075207 10.002646 13.501928 7.427464 8.879066 29 C 6.289910 9.416376 12.243822 6.030419 7.959833 30 C 6.756827 10.310559 13.430054 7.225418 8.933136 31 C 8.190717 11.709332 14.695349 8.464036 10.194265 32 H 2.790380 2.391776 6.064474 3.303813 4.043101 33 H 3.268583 3.868013 7.411139 2.535220 2.078926 34 H 3.212450 2.281633 6.430713 3.349626 2.061104 35 H 4.398686 4.975749 6.909620 2.504727 5.189566 36 H 4.820170 3.965190 5.433676 3.114055 5.134261 37 H 3.893653 4.684457 7.064856 3.834059 5.915783 38 H 5.159859 4.537346 6.324111 0.973337 2.547254 39 H 6.417378 4.489179 4.495024 2.347192 3.912868 40 H 6.948998 2.580464 2.607915 5.832123 4.985049 41 H 8.323478 5.190468 2.589804 4.773583 5.427459 42 H 5.672840 2.963102 5.834393 4.872590 2.128778 43 H 2.452069 6.813019 11.085872 6.081330 6.625210 44 H 7.964873 5.993572 6.593901 4.684232 3.127188 45 H 4.426238 8.702400 12.637890 6.989936 8.068197 46 H 4.902425 7.426667 10.096264 3.918273 6.106796 47 H 6.777036 10.865274 14.498739 8.468188 9.793268 48 H 7.115841 9.893681 12.363058 6.196873 8.273808 6 7 8 9 10 6 N 0.000000 7 N 5.222197 0.000000 8 N 7.045468 2.254049 0.000000 9 N 7.614043 10.948278 13.037602 0.000000 10 C 3.211187 2.970046 4.412007 10.369633 0.000000 11 C 2.487609 4.469306 5.834344 10.044813 1.555688 12 C 3.585254 2.427226 3.601513 10.448607 1.547709 13 C 4.646858 3.294700 4.151344 11.794317 1.531806 14 C 2.991456 5.401997 6.896548 10.059934 2.546356 15 C 1.295874 4.945408 6.474290 8.868521 2.534081 16 C 5.513270 4.081162 4.240724 12.907225 2.561821 17 C 5.450216 3.622764 4.529464 12.158616 2.550990 18 C 1.380511 6.094826 7.847004 6.862772 4.403310 19 C 6.838970 4.972050 4.700986 14.197992 3.854758 20 C 6.787426 4.591453 4.964344 13.509651 3.842114 21 C 6.096321 2.198834 1.322343 12.504462 3.526280 22 C 2.315516 6.490826 7.942794 7.762786 4.759148 23 C 7.360809 5.159702 5.024021 14.444494 4.321016 24 C 2.460051 6.868819 8.783383 5.387891 5.523951 25 C 6.529295 1.322058 1.355391 12.099847 4.072678 26 C 3.739291 8.067861 9.894933 4.831471 6.813246 27 C 2.840597 6.688746 8.785019 4.832955 5.583537 28 C 4.877211 8.958241 10.874081 3.508883 7.918076 29 C 4.224874 7.734620 9.871418 3.509410 6.884138 30 C 5.070127 8.808483 10.862618 2.596041 7.947827 31 C 6.474223 9.967055 12.046857 1.157932 9.277737 32 H 3.328484 4.934662 5.913956 10.940374 2.141028 33 H 3.027460 2.720323 4.205238 9.475313 2.159029 34 H 3.988819 3.302258 3.914683 11.054458 2.200523 35 H 2.748251 5.334672 7.093189 9.266164 2.808890 36 H 4.030972 5.489919 6.788246 11.020518 2.767876 37 H 3.216022 6.408549 7.849345 10.085500 3.494191 38 H 3.795501 2.055781 4.154258 9.732395 1.936621 39 H 5.212397 3.581219 4.912713 11.444798 2.723620 40 H 7.581814 5.774831 5.181206 15.048146 4.715455 41 H 7.524151 5.207286 5.610620 13.910147 4.717704 42 H 6.394945 3.226219 2.154567 13.060008 3.916287 43 H 3.358236 7.321039 8.669560 7.726127 5.769625 44 H 7.263507 2.101872 2.150596 12.349481 4.910940 45 H 4.092004 8.461365 10.130324 5.636020 7.099460 46 H 2.467229 5.921753 8.080549 5.652870 4.798508 47 H 5.842332 9.916246 11.769820 3.487704 8.900000 48 H 4.860269 7.881136 10.081226 3.488094 7.217781 11 12 13 14 15 11 C 0.000000 12 C 2.543392 0.000000 13 C 2.520867 2.530358 0.000000 14 C 1.530741 3.901537 3.062190 0.000000 15 C 1.507381 2.886797 3.860660 2.489368 0.000000 16 C 3.168255 3.064624 1.393490 3.846986 4.492617 17 C 3.546591 3.661977 1.395463 3.582205 4.887793 18 C 3.670591 4.418259 5.878875 4.269230 2.216249 19 C 4.441680 4.372782 2.449509 4.860348 5.827721 20 C 4.721120 4.817432 2.436658 4.643208 6.143554 21 C 4.797916 2.528269 3.431293 6.003784 5.391111 22 C 3.914186 4.501249 6.160105 4.777162 2.434858 23 C 5.056292 5.075259 2.789211 5.165775 6.511436 24 C 4.938951 5.563803 7.017536 5.310689 3.584802 25 C 5.598241 3.473270 4.010831 6.515481 6.178971 26 C 6.158704 6.710714 8.315333 6.567625 4.720241 27 C 5.222343 5.812292 7.020945 5.361584 4.125840 28 C 7.353190 7.848709 9.419967 7.641153 5.971028 29 C 6.585561 7.093366 8.294833 6.628220 5.511513 30 C 7.535520 8.014659 9.410302 7.666525 6.300525 31 C 8.919406 9.352183 10.718742 8.978430 7.720761 32 H 1.095127 2.809133 2.640984 2.159845 2.117402 33 H 2.859073 1.092781 3.454937 4.186544 2.640133 34 H 2.721234 1.089930 2.898075 4.203999 3.028104 35 H 2.159655 4.168630 3.514199 1.090447 2.735128 36 H 2.170108 4.239962 2.693446 1.092373 3.443212 37 H 2.162449 4.697364 4.011361 1.092032 2.723070 38 H 3.226890 2.448005 2.688628 3.763438 3.749333 39 H 3.731374 3.917782 2.132993 3.571868 4.906896 40 H 5.160546 5.044313 3.426017 5.653614 6.478208 41 H 5.601739 5.737211 3.423533 5.338185 6.998009 42 H 4.941509 2.861274 3.751389 6.230995 5.524783 43 H 4.949146 5.359041 7.156552 5.826135 3.494501 44 H 6.457912 4.456327 4.798224 7.242560 7.037318 45 H 6.334234 6.883279 8.582574 6.862029 4.839537 46 H 4.576326 5.201162 6.168495 4.618926 3.724518 47 H 8.291056 8.758053 10.408393 8.610291 6.866655 48 H 7.056905 7.529362 8.545649 6.968588 6.149180 16 17 18 19 20 16 C 0.000000 17 C 2.373086 0.000000 18 C 6.631524 6.767322 0.000000 19 C 1.383834 2.789410 7.989054 0.000000 20 C 2.755842 1.392026 8.106459 2.427815 0.000000 21 C 3.399672 4.188325 6.862596 4.127752 4.808268 22 C 6.648333 7.246026 1.368298 8.003629 8.519597 23 C 2.362498 2.386246 8.615940 1.386725 1.385424 24 C 7.907604 7.745388 1.475051 9.255344 9.116623 25 C 4.531934 4.157884 7.379770 5.129352 4.790465 26 C 9.122841 9.106316 2.508226 10.484601 10.473324 27 C 8.094568 7.514545 2.483810 9.391610 8.887420 28 C 10.318212 10.100175 3.778984 11.671569 11.478776 29 C 9.417767 8.685817 3.763241 10.696563 10.046181 30 C 10.449892 9.912122 4.266755 11.767454 11.285335 31 C 11.803787 11.137768 5.704847 13.105995 12.499755 32 H 2.765239 3.841922 4.315323 3.983817 4.806266 33 H 4.122817 4.471263 3.651882 5.449172 5.722994 34 H 2.942408 4.211367 4.670949 4.230814 5.211436 35 H 4.558172 3.777705 4.067731 5.575584 4.938627 36 H 3.390369 2.954819 5.334463 4.165572 3.801802 37 H 4.579534 4.587072 4.291634 5.536898 5.538731 38 H 3.964232 2.856779 4.914650 5.015088 4.170682 39 H 3.354518 1.083656 6.547165 3.873024 2.148860 40 H 2.153661 3.872019 8.653309 1.082655 3.413040 41 H 3.838863 2.167469 8.870128 3.400134 1.083190 42 H 3.332263 4.695363 7.086461 3.995123 5.206732 43 H 7.563400 8.280934 2.213264 8.910031 9.542799 44 H 5.406306 4.677567 8.121588 5.876024 5.193564 45 H 9.246892 9.498343 2.735524 10.611690 10.839946 46 H 7.324743 6.548532 2.671918 8.577099 7.910653 47 H 11.254864 11.133987 4.655670 12.617033 12.511186 48 H 9.756669 8.769397 4.633400 10.979998 10.095142 21 22 23 24 25 21 C 0.000000 22 C 6.831092 0.000000 23 C 4.758014 8.823306 0.000000 24 C 7.924887 2.537092 9.767266 0.000000 25 C 2.090774 7.698448 5.219697 8.155573 0.000000 26 C 9.009654 3.024038 11.071065 1.401177 9.321869 27 C 8.087269 3.766321 9.712265 1.400713 7.969275 28 C 10.084099 4.405731 12.173541 2.421789 10.193791 29 C 9.266731 4.947878 10.947026 2.421644 8.968910 30 C 10.199535 5.203952 12.116974 2.791851 10.032779 31 C 11.460980 6.617893 13.394084 4.229959 11.150513 32 H 4.770801 4.231336 4.834852 5.697049 5.925188 33 H 3.246735 3.813470 6.102680 4.681535 3.888164 34 H 2.643481 4.435911 5.189835 5.960664 4.134366 35 H 6.320489 4.866967 5.701729 4.858517 6.509562 36 H 5.986562 5.798928 4.307477 6.372989 6.460576 37 H 6.876110 4.679957 5.932593 5.331839 7.535560 38 H 3.771646 5.620282 5.061294 5.617480 3.252727 39 H 4.684381 7.216498 3.372771 7.354050 4.244493 40 H 4.578451 8.519586 2.162822 9.983481 5.826415 41 H 5.646227 9.387795 2.141179 9.782086 5.306695 42 H 1.081179 6.853619 4.882580 8.263146 3.151688 43 H 7.550131 1.079872 9.793397 2.941851 8.483842 44 H 3.134987 8.548910 5.753303 8.768822 1.080450 45 H 9.156623 2.728823 11.316233 2.161695 9.690922 46 H 7.440536 4.029265 8.800718 2.146221 7.206158 47 H 10.959651 5.070331 13.168560 3.406344 11.131566 48 H 9.594538 5.890026 11.098838 3.406451 9.071105 26 27 28 29 30 26 C 0.000000 27 C 2.416383 0.000000 28 C 1.385771 2.791278 0.000000 29 C 2.790438 1.386813 2.428044 0.000000 30 C 2.407517 2.408020 1.400093 1.399083 0.000000 31 C 3.721774 3.722896 2.455602 2.455625 1.438108 32 H 6.806172 6.150486 8.075818 7.529443 8.390957 33 H 5.784077 4.955847 6.881483 6.199542 7.059185 34 H 6.992775 6.425709 8.223954 7.746469 8.555136 35 H 6.178453 4.656560 7.118186 5.839528 6.972107 36 H 7.648988 6.344822 8.705545 7.579691 8.674507 37 H 6.462278 5.534740 7.555513 6.775222 7.691024 38 H 6.957097 5.257883 7.818104 6.346731 7.551863 39 H 8.744912 6.944125 9.630840 8.023457 9.309776 40 H 11.154494 10.226549 12.389853 11.558329 12.574063 41 H 11.163228 9.422787 12.095137 10.502650 11.794354 42 H 9.278097 8.587340 10.432401 9.821679 10.678452 43 H 2.917821 4.303730 4.248526 5.302198 5.278007 44 H 9.941716 8.438475 10.712695 9.328906 10.431619 45 H 1.084586 3.403793 2.134234 3.874894 3.386335 46 H 3.394080 1.083604 3.874796 2.149139 3.394984 47 H 2.149517 3.875360 1.084118 3.408593 2.156378 48 H 3.874619 2.150693 3.408487 1.084211 2.154976 31 32 33 34 35 31 C 0.000000 32 H 9.800187 0.000000 33 H 8.384331 3.332458 0.000000 34 H 9.933524 2.564985 1.782786 0.000000 35 H 8.220701 3.061697 4.261933 4.696758 0.000000 36 H 9.958733 2.504152 4.745262 4.524640 1.777711 37 H 9.003637 2.488949 4.907373 4.832244 1.774823 38 H 8.731697 4.038559 2.563324 3.505527 3.446748 39 H 10.466708 4.295149 4.513243 4.671180 3.443728 40 H 13.939093 4.519890 6.127556 4.697114 6.462650 41 H 12.944766 5.779918 6.577945 6.219167 5.489265 42 H 11.986726 4.679131 3.638067 2.535636 6.706398 43 H 6.620310 5.167855 4.628889 5.197761 5.929547 44 H 11.461036 6.865244 4.777561 5.186111 7.123840 45 H 4.587663 6.827216 5.992090 6.998864 6.634066 46 H 4.601847 5.588637 4.449646 5.924351 3.815860 47 H 2.673550 8.952061 7.777946 9.065262 8.133023 48 H 2.673103 8.065344 6.683690 8.285701 6.068160 36 37 38 39 40 36 H 0.000000 37 H 1.774227 0.000000 38 H 3.959104 4.798856 0.000000 39 H 3.084804 4.626139 2.395795 0.000000 40 H 4.987316 6.207798 5.990305 4.955612 0.000000 41 H 4.456303 6.226673 4.730851 2.502867 4.297057 42 H 6.208452 6.992648 4.582490 5.348567 4.208564 43 H 6.843623 5.657513 6.598384 8.271446 9.359653 44 H 7.146608 8.296566 3.770214 4.606310 6.601602 45 H 7.949569 6.661829 7.479079 9.249059 11.193728 46 H 5.527315 4.944449 4.334657 5.921433 9.463699 47 H 9.686368 8.461283 8.853173 10.690768 13.298213 48 H 7.834428 7.198860 6.437725 8.001751 11.898368 41 42 43 44 45 41 H 0.000000 42 H 6.130680 0.000000 43 H 10.429929 7.504057 0.000000 44 H 5.510558 4.167955 9.337591 0.000000 45 H 11.601259 9.303094 2.269771 10.390068 0.000000 46 H 8.400434 8.008056 4.772224 7.643920 4.294739 47 H 13.148481 11.261164 4.705577 11.660875 2.462135 48 H 10.447195 10.240270 6.321929 9.316352 4.959041 46 47 48 46 H 0.000000 47 H 4.958895 0.000000 48 H 2.485760 4.300888 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2893810 0.0618055 0.0598615 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3108.1254602596 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : TetraHydroFuran, Eps= 7.425700 Eps(inf)= 1.974025 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-44069.chk" B after Tr= 0.000002 -0.000010 0.000003 Rot= 1.000000 -0.000005 -0.000000 0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 41292300. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 241. Iteration 1 A*A^-1 deviation from orthogonality is 2.44D-15 for 3494 808. Iteration 1 A^-1*A deviation from unit magnitude is 3.11D-15 for 241. Iteration 1 A^-1*A deviation from orthogonality is 2.08D-15 for 3436 3132. Error on total polarization charges = 0.00945 SCF Done: E(RM062X) = -1794.88001253 A.U. after 5 cycles NFock= 5 Conv=0.37D-08 -V/T= 2.0070 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000271 -0.000001729 -0.000003396 2 9 0.000000050 -0.000002492 -0.000000850 3 9 0.000000428 0.000001308 0.000000504 4 8 -0.000000349 0.000002067 0.000000927 5 7 0.000001512 0.000000852 0.000002763 6 7 0.000002180 0.000000899 -0.000002354 7 7 0.000002667 0.000000077 0.000003081 8 7 0.000000788 0.000000766 0.000006138 9 7 0.000000367 0.000003486 -0.000000757 10 6 -0.000000551 -0.000000275 0.000000521 11 6 -0.000000150 -0.000001104 -0.000001986 12 6 -0.000000863 -0.000000755 0.000001577 13 6 0.000000669 0.000001082 -0.000002098 14 6 0.000000100 0.000000398 -0.000003599 15 6 -0.000001316 -0.000002692 0.000001814 16 6 -0.000002053 -0.000001558 0.000000978 17 6 0.000000412 0.000002040 0.000001229 18 6 -0.000001792 -0.000000223 -0.000002357 19 6 0.000002285 -0.000000560 0.000001814 20 6 -0.000001279 0.000001949 0.000001126 21 6 -0.000002319 -0.000004508 0.000002476 22 6 0.000001651 -0.000004053 -0.000001124 23 6 -0.000000793 0.000001247 -0.000002494 24 6 0.000000471 -0.000000288 -0.000001256 25 6 -0.000003074 -0.000002456 0.000006061 26 6 0.000000866 -0.000000976 -0.000001183 27 6 -0.000000352 0.000000962 -0.000001232 28 6 0.000000096 -0.000000627 -0.000000377 29 6 0.000000277 0.000002203 -0.000000189 30 6 0.000000225 0.000002263 -0.000002058 31 6 -0.000001732 0.000000574 0.000000311 32 1 0.000000756 -0.000001083 -0.000002263 33 1 0.000000303 -0.000001674 0.000001022 34 1 0.000000804 -0.000002139 0.000000730 35 1 -0.000000151 0.000002072 -0.000002128 36 1 0.000000136 0.000001582 -0.000002823 37 1 0.000000005 0.000000791 -0.000003784 38 1 -0.000000495 0.000001440 0.000001838 39 1 -0.000000253 0.000002899 0.000000678 40 1 -0.000000205 -0.000001608 -0.000000741 41 1 -0.000000586 0.000003453 0.000000505 42 1 0.000000405 -0.000002547 0.000003342 43 1 0.000000570 -0.000004088 -0.000001864 44 1 0.000000074 0.000000807 0.000005809 45 1 0.000000373 -0.000002206 -0.000002261 46 1 -0.000000134 0.000002015 -0.000000218 47 1 0.000000186 -0.000000948 -0.000001803 48 1 -0.000000481 0.000003357 -0.000000047 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006138 RMS 0.000001901 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000002132 RMS 0.000000486 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= -6.70D-10 DEPred=-6.25D-10 R= 1.07D+00 Trust test= 1.07D+00 RLast= 4.69D-04 DXMaxT set to 7.50D-02 ITU= 0 0 -1 0 0 0 0 0 -1 1 1 0 1 0 0 0 Eigenvalues --- 0.00167 0.00270 0.00432 0.00519 0.00749 Eigenvalues --- 0.00883 0.00972 0.01322 0.01387 0.01522 Eigenvalues --- 0.01621 0.01799 0.01831 0.02071 0.02087 Eigenvalues --- 0.02099 0.02147 0.02153 0.02181 0.02182 Eigenvalues --- 0.02186 0.02197 0.02207 0.02209 0.02214 Eigenvalues --- 0.02236 0.02253 0.02273 0.02281 0.02298 Eigenvalues --- 0.02418 0.02501 0.02554 0.02797 0.03125 Eigenvalues --- 0.03999 0.04878 0.04983 0.05173 0.05556 Eigenvalues --- 0.05644 0.05721 0.05825 0.06725 0.06996 Eigenvalues --- 0.07564 0.08077 0.08432 0.09278 0.12568 Eigenvalues --- 0.14766 0.15354 0.15911 0.15954 0.16000 Eigenvalues --- 0.16000 0.16001 0.16004 0.16005 0.16008 Eigenvalues --- 0.16019 0.16063 0.16131 0.16451 0.17117 Eigenvalues --- 0.17411 0.19302 0.20415 0.21346 0.21993 Eigenvalues --- 0.22494 0.22737 0.23471 0.23925 0.24115 Eigenvalues --- 0.24287 0.24552 0.24894 0.24957 0.25016 Eigenvalues --- 0.25187 0.25418 0.25998 0.26133 0.27349 Eigenvalues --- 0.28266 0.28662 0.29390 0.30256 0.31485 Eigenvalues --- 0.31983 0.32848 0.33518 0.34020 0.34532 Eigenvalues --- 0.34536 0.34571 0.34650 0.34887 0.35184 Eigenvalues --- 0.35466 0.35478 0.35531 0.35577 0.35604 Eigenvalues --- 0.35636 0.35715 0.35903 0.36101 0.36265 Eigenvalues --- 0.36997 0.39845 0.40306 0.41893 0.42616 Eigenvalues --- 0.43093 0.43575 0.44371 0.45799 0.46338 Eigenvalues --- 0.46681 0.46934 0.47246 0.47512 0.47639 Eigenvalues --- 0.48120 0.49239 0.49378 0.51181 0.52622 Eigenvalues --- 0.53104 0.53470 0.55198 0.56721 0.61218 Eigenvalues --- 0.63590 0.66588 1.30160 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 16 15 14 13 12 11 10 9 8 7 RFO step: Lambda=-2.34177841D-10. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.67091147D-03 Quartic linear search produced a step of 0.01370. Iteration 1 RMS(Cart)= 0.00005192 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29780 -0.00000 -0.00000 -0.00001 -0.00001 3.29779 R2 3.24217 0.00000 0.00000 0.00000 0.00000 3.24218 R3 2.55464 -0.00000 -0.00000 -0.00000 -0.00000 2.55464 R4 2.53214 -0.00000 0.00000 0.00000 0.00000 2.53214 R5 2.65871 -0.00000 0.00000 0.00000 0.00000 2.65871 R6 1.83934 -0.00000 0.00000 0.00000 0.00000 1.83934 R7 2.54915 -0.00000 0.00000 0.00000 0.00000 2.54915 R8 2.74125 -0.00000 0.00000 -0.00000 -0.00000 2.74125 R9 2.53556 0.00000 -0.00000 -0.00000 -0.00000 2.53556 R10 2.44885 0.00000 0.00000 0.00000 0.00000 2.44885 R11 2.60879 -0.00000 -0.00000 -0.00000 -0.00000 2.60878 R12 2.49833 0.00000 0.00000 0.00000 0.00000 2.49833 R13 2.49887 -0.00000 0.00000 0.00000 0.00000 2.49887 R14 2.56132 -0.00000 -0.00000 -0.00000 -0.00000 2.56131 R15 2.18817 0.00000 -0.00000 0.00000 0.00000 2.18817 R16 2.93982 0.00000 -0.00000 -0.00000 -0.00000 2.93982 R17 2.92475 -0.00000 0.00000 0.00000 0.00000 2.92475 R18 2.89469 0.00000 0.00000 0.00000 0.00000 2.89470 R19 2.89268 0.00000 0.00000 0.00000 0.00000 2.89268 R20 2.84854 0.00000 0.00000 0.00000 0.00000 2.84854 R21 2.06949 -0.00000 0.00000 -0.00000 -0.00000 2.06949 R22 2.06506 0.00000 -0.00000 0.00000 0.00000 2.06506 R23 2.05967 -0.00000 0.00000 -0.00000 -0.00000 2.05967 R24 2.63332 0.00000 0.00000 0.00000 0.00000 2.63332 R25 2.63704 -0.00000 -0.00000 -0.00000 -0.00000 2.63704 R26 2.06065 -0.00000 0.00000 -0.00000 -0.00000 2.06065 R27 2.06429 -0.00000 -0.00000 -0.00000 -0.00000 2.06429 R28 2.06364 -0.00000 -0.00000 -0.00000 -0.00000 2.06364 R29 2.61507 -0.00000 -0.00000 -0.00000 -0.00000 2.61507 R30 2.63055 0.00000 0.00000 0.00000 0.00000 2.63055 R31 2.04781 0.00000 -0.00000 -0.00000 -0.00000 2.04781 R32 2.58571 0.00000 0.00000 0.00000 0.00000 2.58571 R33 2.78744 0.00000 0.00000 0.00000 0.00000 2.78745 R34 2.62053 0.00000 0.00000 0.00000 0.00000 2.62053 R35 2.04592 0.00000 0.00000 0.00000 0.00000 2.04592 R36 2.61807 -0.00000 -0.00000 -0.00000 -0.00000 2.61807 R37 2.04693 0.00000 -0.00000 0.00000 0.00000 2.04693 R38 2.04313 -0.00000 0.00000 -0.00000 -0.00000 2.04313 R39 2.04066 -0.00000 -0.00000 -0.00000 -0.00000 2.04066 R40 2.64784 0.00000 0.00000 0.00000 0.00000 2.64784 R41 2.64696 0.00000 0.00000 0.00000 0.00000 2.64696 R42 2.04176 -0.00000 0.00000 -0.00000 -0.00000 2.04176 R43 2.61873 -0.00000 -0.00000 -0.00000 -0.00000 2.61873 R44 2.04957 -0.00000 -0.00000 -0.00000 -0.00000 2.04957 R45 2.62070 0.00000 0.00000 0.00000 0.00000 2.62070 R46 2.04772 -0.00000 -0.00000 -0.00000 -0.00000 2.04771 R47 2.64579 0.00000 0.00000 0.00000 0.00000 2.64579 R48 2.04869 -0.00000 0.00000 0.00000 0.00000 2.04869 R49 2.64388 -0.00000 -0.00000 -0.00000 -0.00000 2.64388 R50 2.04886 -0.00000 0.00000 0.00000 0.00000 2.04886 R51 2.71763 -0.00000 -0.00000 -0.00000 -0.00000 2.71763 A1 1.56069 0.00000 0.00000 0.00000 0.00000 1.56070 A2 1.87626 -0.00000 0.00000 0.00000 0.00000 1.87626 A3 2.09756 -0.00000 0.00000 -0.00000 -0.00000 2.09755 A4 1.91304 0.00000 -0.00000 0.00000 0.00000 1.91305 A5 2.26403 -0.00000 -0.00000 -0.00000 -0.00000 2.26402 A6 1.95065 -0.00000 -0.00000 0.00000 0.00000 1.95065 A7 1.79294 -0.00000 0.00000 -0.00001 -0.00001 1.79294 A8 1.79177 -0.00000 0.00000 -0.00000 -0.00000 1.79177 A9 1.87158 0.00000 -0.00000 0.00000 0.00000 1.87158 A10 1.90139 -0.00000 0.00000 -0.00000 -0.00000 1.90139 A11 1.92961 -0.00000 0.00000 -0.00000 -0.00000 1.92961 A12 1.92125 0.00000 -0.00000 -0.00000 -0.00000 1.92125 A13 1.91052 -0.00000 0.00000 0.00000 0.00000 1.91052 A14 1.92867 0.00000 -0.00000 -0.00000 -0.00000 1.92866 A15 1.94042 0.00000 -0.00000 0.00000 0.00000 1.94042 A16 1.94840 -0.00000 0.00000 0.00000 0.00000 1.94841 A17 1.85779 -0.00000 0.00000 0.00000 0.00000 1.85779 A18 1.92061 -0.00000 -0.00000 -0.00000 -0.00000 1.92061 A19 1.91218 0.00000 0.00000 0.00000 0.00000 1.91218 A20 1.88230 0.00000 -0.00000 -0.00000 -0.00000 1.88230 A21 1.92779 -0.00000 0.00000 -0.00000 -0.00000 1.92779 A22 1.89952 0.00000 -0.00000 0.00000 0.00000 1.89952 A23 1.87791 0.00000 0.00000 0.00000 0.00000 1.87791 A24 1.89322 -0.00000 0.00000 -0.00000 -0.00000 1.89322 A25 1.95320 0.00000 -0.00000 -0.00000 -0.00000 1.95320 A26 1.91160 -0.00000 -0.00000 0.00000 0.00000 1.91160 A27 2.13273 0.00000 -0.00000 -0.00000 -0.00000 2.13273 A28 2.11511 -0.00000 0.00000 0.00000 0.00000 2.11511 A29 2.03534 -0.00000 0.00000 0.00000 0.00000 2.03535 A30 1.91670 -0.00000 -0.00000 -0.00000 -0.00000 1.91670 A31 1.92914 0.00000 -0.00000 -0.00000 -0.00000 1.92914 A32 1.91892 -0.00000 0.00000 -0.00000 -0.00000 1.91892 A33 1.90342 0.00000 0.00000 0.00000 0.00000 1.90342 A34 1.89931 0.00000 0.00000 0.00000 0.00000 1.89931 A35 1.89591 0.00000 0.00000 0.00000 0.00000 1.89591 A36 1.98871 -0.00000 0.00000 0.00000 0.00000 1.98871 A37 2.11409 0.00000 -0.00000 0.00000 0.00000 2.11409 A38 2.18038 -0.00000 0.00000 -0.00000 -0.00000 2.18038 A39 2.07456 0.00000 0.00000 0.00000 0.00000 2.07456 A40 2.04856 -0.00000 0.00000 0.00000 0.00000 2.04856 A41 2.16003 -0.00000 -0.00000 -0.00000 -0.00000 2.16003 A42 2.12733 0.00000 -0.00000 -0.00000 -0.00000 2.12733 A43 2.06255 -0.00000 -0.00000 -0.00000 -0.00000 2.06255 A44 2.09328 0.00000 0.00000 0.00000 0.00000 2.09328 A45 2.00332 0.00000 0.00000 0.00000 0.00000 2.00332 A46 2.07576 0.00000 -0.00000 0.00000 0.00000 2.07576 A47 2.20407 -0.00000 -0.00000 -0.00000 -0.00000 2.20407 A48 2.04232 0.00000 0.00000 0.00000 0.00000 2.04232 A49 2.11490 0.00000 -0.00000 0.00000 0.00000 2.11490 A50 2.12596 -0.00000 0.00000 -0.00000 -0.00000 2.12596 A51 2.06721 0.00000 -0.00000 -0.00000 -0.00000 2.06721 A52 2.12494 0.00000 -0.00000 0.00000 0.00000 2.12494 A53 2.09104 -0.00000 0.00000 0.00000 0.00000 2.09104 A54 1.92546 -0.00000 0.00000 -0.00000 -0.00000 1.92546 A55 2.13947 0.00000 0.00000 0.00001 0.00001 2.13947 A56 2.21824 -0.00000 -0.00000 -0.00001 -0.00001 2.21823 A57 1.92137 -0.00000 -0.00000 -0.00000 -0.00000 1.92136 A58 2.11012 0.00000 0.00000 0.00000 0.00000 2.11012 A59 2.25166 0.00000 0.00000 0.00000 0.00000 2.25166 A60 2.06681 -0.00000 -0.00000 -0.00000 -0.00000 2.06680 A61 2.08225 0.00000 -0.00000 0.00000 0.00000 2.08225 A62 2.13413 -0.00000 0.00000 0.00000 0.00000 2.13413 A63 2.11840 0.00000 -0.00000 0.00000 0.00000 2.11840 A64 2.08476 -0.00000 0.00000 0.00000 0.00000 2.08476 A65 2.08003 -0.00000 -0.00000 -0.00000 -0.00000 2.08003 A66 2.00136 0.00000 -0.00000 0.00000 0.00000 2.00136 A67 2.12467 -0.00000 0.00000 -0.00001 -0.00001 2.12466 A68 2.15714 -0.00000 0.00000 0.00000 0.00000 2.15715 A69 2.10624 -0.00000 0.00000 0.00000 0.00000 2.10624 A70 2.09957 -0.00000 0.00000 0.00000 0.00000 2.09957 A71 2.07730 0.00000 -0.00000 -0.00000 -0.00000 2.07730 A72 2.10530 -0.00000 -0.00000 -0.00000 -0.00000 2.10530 A73 2.07633 -0.00000 0.00000 0.00000 0.00000 2.07633 A74 2.10155 0.00000 -0.00000 0.00000 0.00000 2.10155 A75 2.08706 -0.00000 0.00000 0.00000 0.00000 2.08706 A76 2.10303 0.00000 -0.00000 0.00000 0.00000 2.10303 A77 2.09308 -0.00000 0.00000 -0.00000 -0.00000 2.09307 A78 2.08775 0.00000 0.00000 0.00000 0.00000 2.08775 A79 2.10330 -0.00000 -0.00000 -0.00000 -0.00000 2.10329 A80 2.09214 -0.00000 0.00000 0.00000 0.00000 2.09214 A81 2.09996 0.00000 -0.00000 -0.00000 -0.00000 2.09996 A82 2.09098 -0.00000 0.00000 0.00000 0.00000 2.09098 A83 2.09224 0.00000 -0.00000 0.00000 0.00000 2.09224 A84 3.14138 0.00000 -0.00000 0.00000 0.00000 3.14138 A85 3.14153 -0.00000 0.00000 0.00001 0.00001 3.14154 D1 0.00629 -0.00000 0.00000 -0.00003 -0.00003 0.00626 D2 -3.13700 -0.00000 0.00000 -0.00003 -0.00002 -3.13702 D3 -0.00630 0.00000 -0.00000 0.00003 0.00003 -0.00627 D4 3.12628 0.00000 -0.00000 0.00002 0.00002 3.12630 D5 -2.89544 -0.00000 0.00000 0.00001 0.00001 -2.89543 D6 -0.81657 -0.00000 0.00000 0.00001 0.00001 -0.81656 D7 1.30605 -0.00000 0.00000 0.00001 0.00001 1.30606 D8 3.02894 -0.00000 0.00000 -0.00002 -0.00002 3.02892 D9 0.01435 -0.00000 0.00000 -0.00001 -0.00001 0.01435 D10 -1.02055 0.00000 -0.00000 -0.00001 -0.00001 -1.02056 D11 1.05609 -0.00000 -0.00000 -0.00001 -0.00001 1.05608 D12 3.12602 0.00000 -0.00000 -0.00001 -0.00001 3.12601 D13 1.96529 -0.00000 -0.00000 -0.00003 -0.00003 1.96526 D14 -2.24126 -0.00000 -0.00000 -0.00003 -0.00003 -2.24129 D15 -0.17132 -0.00000 -0.00000 -0.00003 -0.00003 -0.17135 D16 -0.02021 -0.00000 0.00000 -0.00001 -0.00001 -0.02022 D17 3.12801 0.00000 -0.00000 0.00001 0.00001 3.12802 D18 -3.01897 -0.00000 -0.00000 0.00000 0.00000 -3.01896 D19 0.12926 0.00000 -0.00000 0.00003 0.00003 0.12928 D20 -0.00434 0.00000 -0.00000 0.00002 0.00002 -0.00432 D21 3.13902 0.00000 -0.00000 0.00001 0.00001 3.13904 D22 -0.00074 0.00000 -0.00000 0.00001 0.00001 -0.00073 D23 -3.13469 -0.00000 -0.00000 -0.00001 -0.00001 -3.13471 D24 -0.00428 0.00000 -0.00000 0.00003 0.00003 -0.00425 D25 3.13203 -0.00000 0.00000 -0.00001 -0.00001 3.13203 D26 0.01623 0.00000 -0.00000 0.00003 0.00003 0.01626 D27 -3.13237 0.00000 -0.00000 0.00001 0.00001 -3.13236 D28 -0.00732 -0.00000 0.00000 -0.00004 -0.00004 -0.00736 D29 3.13967 -0.00000 -0.00000 -0.00000 -0.00000 3.13967 D30 -0.92327 -0.00000 0.00000 0.00001 0.00001 -0.92326 D31 1.22878 -0.00000 0.00000 0.00001 0.00001 1.22879 D32 -3.00466 -0.00000 0.00000 0.00001 0.00001 -3.00465 D33 -2.98931 0.00000 0.00000 0.00001 0.00001 -2.98930 D34 -0.83727 0.00000 0.00000 0.00001 0.00001 -0.83725 D35 1.21248 0.00000 0.00000 0.00001 0.00001 1.21249 D36 1.17066 -0.00000 0.00000 0.00001 0.00001 1.17067 D37 -2.96048 -0.00000 0.00000 0.00001 0.00001 -2.96047 D38 -0.91074 -0.00000 0.00000 0.00001 0.00001 -0.91073 D39 1.29140 -0.00000 -0.00000 -0.00000 -0.00000 1.29140 D40 -0.78906 -0.00000 -0.00000 -0.00000 -0.00000 -0.78906 D41 -2.89994 -0.00000 -0.00000 -0.00000 -0.00000 -2.89994 D42 -2.94417 -0.00000 -0.00000 0.00000 0.00000 -2.94417 D43 1.25856 0.00000 -0.00000 -0.00000 -0.00000 1.25856 D44 -0.85233 -0.00000 -0.00000 -0.00000 -0.00000 -0.85233 D45 -0.83179 0.00000 -0.00000 0.00000 0.00000 -0.83179 D46 -2.91225 0.00000 -0.00000 -0.00000 -0.00000 -2.91225 D47 1.26006 0.00000 -0.00000 -0.00000 -0.00000 1.26005 D48 -3.04066 0.00000 -0.00000 -0.00001 -0.00001 -3.04067 D49 0.10283 0.00000 -0.00000 -0.00002 -0.00002 0.10281 D50 1.18452 -0.00000 -0.00000 -0.00001 -0.00001 1.18451 D51 -1.95518 -0.00000 -0.00000 -0.00002 -0.00002 -1.95520 D52 -0.93422 -0.00000 -0.00000 -0.00001 -0.00001 -0.93423 D53 2.20926 -0.00000 -0.00000 -0.00002 -0.00002 2.20925 D54 1.10732 0.00000 0.00000 0.00003 0.00003 1.10734 D55 -0.99356 0.00000 0.00000 0.00003 0.00003 -0.99353 D56 -3.08652 0.00000 0.00000 0.00003 0.00003 -3.08650 D57 -1.06056 0.00000 0.00000 0.00002 0.00002 -1.06053 D58 3.12175 0.00000 0.00000 0.00003 0.00003 3.12178 D59 1.02879 0.00000 0.00000 0.00002 0.00002 1.02881 D60 -3.12728 0.00000 0.00000 0.00003 0.00003 -3.12725 D61 1.05503 0.00000 0.00000 0.00003 0.00003 1.05506 D62 -1.03793 0.00000 0.00000 0.00003 0.00003 -1.03791 D63 1.86209 -0.00000 0.00000 0.00001 0.00001 1.86210 D64 -1.28139 0.00000 0.00000 0.00002 0.00002 -1.28137 D65 -2.25785 0.00000 0.00000 0.00002 0.00002 -2.25783 D66 0.88186 0.00000 0.00000 0.00002 0.00002 0.88188 D67 -0.17283 0.00000 0.00000 0.00001 0.00002 -0.17281 D68 2.96688 0.00000 0.00000 0.00002 0.00002 2.96690 D69 0.00795 -0.00000 -0.00000 -0.00000 -0.00000 0.00795 D70 3.14096 -0.00000 -0.00000 -0.00000 -0.00000 3.14096 D71 -3.13545 -0.00000 0.00000 0.00000 0.00000 -3.13545 D72 -0.00244 -0.00000 0.00000 0.00000 0.00000 -0.00244 D73 3.13989 -0.00000 0.00000 0.00000 0.00000 3.13989 D74 0.00724 0.00000 0.00000 0.00000 0.00000 0.00724 D75 0.00009 0.00000 -0.00000 -0.00000 -0.00000 0.00009 D76 -3.13256 0.00000 -0.00000 -0.00000 -0.00000 -3.13256 D77 3.13616 0.00000 -0.00000 -0.00000 -0.00000 3.13616 D78 -0.00367 0.00000 -0.00000 -0.00000 -0.00000 -0.00367 D79 0.00303 0.00000 -0.00000 -0.00000 -0.00000 0.00303 D80 -3.13680 0.00000 -0.00000 -0.00000 -0.00000 -3.13680 D81 0.00149 0.00000 -0.00000 0.00000 0.00000 0.00149 D82 -3.13981 0.00000 -0.00000 -0.00000 -0.00000 -3.13981 D83 3.13398 -0.00000 0.00000 0.00000 0.00000 3.13398 D84 -0.00732 -0.00000 0.00000 -0.00000 -0.00000 -0.00732 D85 0.00542 -0.00000 0.00000 -0.00003 -0.00003 0.00539 D86 -3.12622 -0.00000 -0.00000 -0.00002 -0.00002 -3.12624 D87 3.13872 -0.00000 0.00000 -0.00000 -0.00000 3.13871 D88 0.00708 0.00000 -0.00000 0.00001 0.00001 0.00708 D89 -2.95507 -0.00000 -0.00000 -0.00010 -0.00010 -2.95517 D90 0.18666 -0.00000 -0.00000 -0.00010 -0.00010 0.18655 D91 0.19513 -0.00000 -0.00000 -0.00012 -0.00013 0.19500 D92 -2.94633 -0.00000 -0.00000 -0.00012 -0.00013 -2.94646 D93 3.14089 -0.00000 -0.00000 -0.00000 -0.00000 3.14089 D94 -0.00129 -0.00000 0.00000 -0.00000 -0.00000 -0.00129 D95 -0.00247 0.00000 -0.00000 -0.00000 -0.00000 -0.00247 D96 3.13853 -0.00000 0.00000 -0.00000 -0.00000 3.13853 D97 3.14013 -0.00000 0.00000 0.00000 0.00000 3.14013 D98 -0.00087 0.00000 0.00000 0.00000 0.00000 -0.00087 D99 -0.00175 -0.00000 0.00000 0.00000 0.00000 -0.00175 D100 3.14044 -0.00000 0.00000 0.00000 0.00000 3.14044 D101 -3.13317 -0.00000 -0.00000 -0.00001 -0.00001 -3.13318 D102 0.02186 -0.00000 -0.00000 -0.00001 -0.00001 0.02185 D103 0.00829 -0.00000 -0.00000 -0.00000 -0.00000 0.00828 D104 -3.11987 -0.00000 -0.00000 -0.00001 -0.00001 -3.11988 D105 3.13485 0.00000 0.00000 0.00000 0.00000 3.13486 D106 -0.00404 0.00000 0.00000 0.00001 0.00001 -0.00404 D107 -0.00661 0.00000 0.00000 0.00000 0.00000 -0.00661 D108 3.13768 0.00000 0.00000 0.00000 0.00000 3.13768 D109 -0.00446 0.00000 0.00000 0.00000 0.00000 -0.00445 D110 -3.13934 0.00000 -0.00000 0.00000 0.00000 -3.13934 D111 3.12387 0.00000 0.00000 0.00001 0.00001 3.12388 D112 -0.01102 0.00000 0.00000 0.00000 0.00000 -0.01101 D113 0.00115 0.00000 -0.00000 0.00000 0.00000 0.00115 D114 -3.13882 -0.00000 -0.00000 -0.00000 -0.00000 -3.13882 D115 3.14000 -0.00000 -0.00000 -0.00000 -0.00000 3.14000 D116 0.00004 -0.00000 0.00000 -0.00000 -0.00000 0.00004 D117 -0.00112 0.00000 -0.00000 -0.00000 -0.00000 -0.00112 D118 -3.13950 0.00000 -0.00000 -0.00000 -0.00000 -3.13950 D119 3.13380 -0.00000 0.00000 0.00000 0.00000 3.13380 D120 -0.00458 0.00000 -0.00000 0.00000 0.00000 -0.00458 D121 0.00277 -0.00000 0.00000 -0.00000 -0.00000 0.00277 D122 3.14115 -0.00000 0.00000 0.00000 0.00000 3.14115 D123 -3.14044 -0.00000 0.00000 -0.00000 -0.00000 -3.14044 D124 -0.00206 -0.00000 0.00000 0.00000 0.00000 -0.00206 Item Value Threshold Converged? Maximum Force 0.000002 0.000002 NO RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000312 0.000006 NO RMS Displacement 0.000052 0.000004 NO Predicted change in Energy=-2.877585D-10 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.754048 -1.556110 2.612421 2 9 0 -3.553486 -0.916335 1.743566 3 9 0 -6.941354 -0.984653 -1.483148 4 8 0 -0.784406 0.301683 -1.226904 5 7 0 -2.197482 2.004083 0.781186 6 7 0 1.567655 -1.039561 0.239321 7 7 0 -1.989677 2.741054 -0.329382 8 7 0 -3.821727 3.467906 0.764250 9 7 0 8.692228 0.789785 -1.727301 10 6 0 -1.505914 -0.181845 -0.120073 11 6 0 -0.868396 -1.541091 0.287582 12 6 0 -1.382565 0.832737 1.042171 13 6 0 -2.976652 -0.398260 -0.489575 14 6 0 -0.781962 -2.492244 -0.908666 15 6 0 0.496939 -1.353656 0.898263 16 6 0 -3.934256 -0.760084 0.455888 17 6 0 -3.422285 -0.242425 -1.802753 18 6 0 2.666610 -0.934867 1.068262 19 6 0 -5.270400 -0.963044 0.158366 20 6 0 -4.754804 -0.437344 -2.155092 21 6 0 -3.298890 2.440066 1.411380 22 6 0 2.412600 -1.177092 2.390778 23 6 0 -5.654084 -0.794324 -1.163500 24 6 0 3.971117 -0.574304 0.481716 25 6 0 -2.987374 3.607795 -0.294695 26 6 0 5.155684 -0.667691 1.224264 27 6 0 4.030134 -0.128788 -0.844945 28 6 0 6.372312 -0.315711 0.661872 29 6 0 5.242503 0.224184 -1.418378 30 6 0 6.417063 0.132568 -0.663763 31 6 0 7.677357 0.496646 -1.253049 32 1 0 -1.521972 -1.972918 1.052871 33 1 0 -0.337320 1.141076 1.123177 34 1 0 -1.711364 0.407157 1.990179 35 1 0 -0.120409 -2.072937 -1.667351 36 1 0 -1.770854 -2.649600 -1.345254 37 1 0 -0.384161 -3.457691 -0.588976 38 1 0 -1.022325 1.238076 -1.345011 39 1 0 -2.696961 0.030351 -2.560253 40 1 0 -5.980181 -1.239442 0.927752 41 1 0 -5.098002 -0.317362 -3.175445 42 1 0 -3.666267 1.987569 2.321999 43 1 0 3.091396 -1.146276 3.230069 44 1 0 -3.109504 4.364520 -1.056157 45 1 0 5.133586 -1.029542 2.246469 46 1 0 3.112420 -0.061374 -1.417180 47 1 0 7.287284 -0.391107 1.238460 48 1 0 5.285697 0.571237 -2.444634 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.440616 0.000000 3 F 8.736101 4.679103 0.000000 4 O 4.534165 4.239701 6.295103 0.000000 5 N 4.973924 3.360620 6.046824 2.987871 0.000000 6 N 2.561325 5.338916 8.681771 3.079114 4.871719 7 N 5.886243 4.485433 6.303267 2.865092 1.348952 8 N 7.042314 4.500287 5.882869 4.818192 2.186604 9 N 9.346182 12.841934 15.735855 9.502381 11.240676 10 C 3.802967 2.864468 5.660961 1.406929 2.463497 11 C 2.835036 3.117679 6.350270 2.386742 3.818163 12 C 3.568948 2.874736 6.370266 2.405933 1.450605 13 C 4.988098 2.363907 4.129153 2.416509 2.827223 14 C 3.953950 4.147188 6.367180 2.811994 5.007620 15 C 1.745116 4.160736 7.818918 2.983007 4.306741 16 C 5.221540 1.351856 3.585099 3.725680 3.280674 17 C 6.217821 3.612167 3.610664 2.754280 3.636438 18 C 2.535402 6.256674 9.941083 4.325084 5.690275 19 C 6.532082 2.337271 2.342461 4.862370 4.316778 20 C 7.370771 4.107570 2.352033 4.143881 4.595889 21 C 5.817064 3.382395 5.777070 4.225618 1.341762 22 C 1.715685 6.006751 10.126243 5.049282 5.827823 23 C 7.476768 3.588653 1.339949 4.991895 4.853966 24 C 3.981631 7.637337 11.095545 5.128522 6.692487 25 C 7.008243 4.994271 6.175513 4.080741 2.086467 26 C 4.700071 8.728181 12.400358 6.498661 7.836054 27 C 4.972261 8.051827 11.023310 4.848814 6.780608 28 C 6.075206 10.002614 13.501937 7.427467 8.879023 29 C 6.289914 9.416374 12.243849 6.030448 7.959867 30 C 6.756831 10.310542 13.430074 7.225434 8.933131 31 C 8.190719 11.709315 14.695371 8.464050 10.194259 32 H 2.790375 2.391752 6.064467 3.303813 4.043100 33 H 3.268600 3.868016 7.411135 2.535222 2.078927 34 H 3.212454 2.281635 6.430702 3.349626 2.061103 35 H 4.398663 4.975751 6.909673 2.504737 5.189572 36 H 4.820170 3.965197 5.433704 3.114026 5.134250 37 H 3.893645 4.684427 7.064859 3.834063 5.915779 38 H 5.159869 4.537353 6.324121 0.973338 2.547248 39 H 6.417389 4.489177 4.495027 2.347191 3.912840 40 H 6.948973 2.580465 2.607913 5.832126 4.985053 41 H 8.323484 5.190469 2.589806 4.773588 5.427436 42 H 5.672847 2.963101 5.834333 4.872581 2.128781 43 H 2.452071 6.813004 11.085875 6.081368 6.625256 44 H 7.964883 5.993580 6.593865 4.684216 3.127184 45 H 4.426235 8.702354 12.637889 6.989930 8.068116 46 H 4.902432 7.426680 10.096295 3.918325 6.106880 47 H 6.777033 10.865234 14.498745 8.468186 9.793203 48 H 7.115846 9.893687 12.363092 6.196909 8.273870 6 7 8 9 10 6 N 0.000000 7 N 5.222173 0.000000 8 N 7.045442 2.254052 0.000000 9 N 7.614043 10.948274 13.037607 0.000000 10 C 3.211179 2.970047 4.411995 10.369636 0.000000 11 C 2.487610 4.469304 5.834332 10.044812 1.555686 12 C 3.585229 2.427224 3.601509 10.448601 1.547709 13 C 4.646857 3.294704 4.151321 11.794328 1.531808 14 C 2.991464 5.401996 6.896536 10.059928 2.546356 15 C 1.295876 4.945404 6.474279 8.868523 2.534081 16 C 5.513260 4.081177 4.240713 12.907226 2.561822 17 C 5.450229 3.622752 4.529416 12.158642 2.550992 18 C 1.380509 6.094818 7.846996 6.862774 4.403310 19 C 6.838962 4.972061 4.700965 14.197997 3.854757 20 C 6.787441 4.591444 4.964290 13.509682 3.842117 21 C 6.096293 2.198837 1.322343 12.504465 3.526263 22 C 2.315516 6.490854 7.942823 7.762790 4.759164 23 C 7.360813 5.159703 5.023979 14.444512 4.321016 24 C 2.460051 6.868810 8.783377 5.387892 5.523952 25 C 6.529271 1.322059 1.355389 12.099860 4.072663 26 C 3.739299 8.067809 9.894882 4.831471 6.813236 27 C 2.840589 6.688791 8.785069 4.832954 5.583555 28 C 4.877216 8.958195 10.874036 3.508885 7.918068 29 C 4.224869 7.734660 9.871466 3.509408 6.884155 30 C 5.070129 8.808478 10.862620 2.596039 7.947832 31 C 6.474223 9.967050 12.046859 1.157932 9.277740 32 H 3.328485 4.934663 5.913945 10.940372 2.141026 33 H 3.027427 2.720320 4.205241 9.475303 2.159029 34 H 3.988792 3.302257 3.914680 11.054447 2.200522 35 H 2.748240 5.334682 7.093192 9.266139 2.808900 36 H 4.030973 5.489902 6.788222 11.020499 2.767864 37 H 3.216055 6.408550 7.849329 10.085518 3.494190 38 H 3.795489 2.055776 4.154247 9.732402 1.936623 39 H 5.212416 3.581194 4.912657 11.444831 2.723619 40 H 7.581802 5.774848 5.181196 15.048145 4.715455 41 H 7.524174 5.207271 5.610555 13.910188 4.717707 42 H 6.394921 3.226223 2.154564 13.060012 3.916274 43 H 3.358236 7.321088 8.669614 7.726135 5.769648 44 H 7.263482 2.101870 2.150595 12.349495 4.910926 45 H 4.092018 8.461281 10.130234 5.636020 7.099442 46 H 2.467214 5.921849 8.080646 5.652867 4.798543 47 H 5.842339 9.916177 11.769748 3.487708 8.899986 48 H 4.860260 7.881210 10.081309 3.488091 7.217805 11 12 13 14 15 11 C 0.000000 12 C 2.543390 0.000000 13 C 2.520869 2.530358 0.000000 14 C 1.530742 3.901537 3.062201 0.000000 15 C 1.507382 2.886790 3.860662 2.489370 0.000000 16 C 3.168248 3.064626 1.393492 3.846992 4.492606 17 C 3.546602 3.661970 1.395461 3.582233 4.887805 18 C 3.670590 4.418248 5.878878 4.269228 2.216248 19 C 4.441675 4.372780 2.449508 4.860359 5.827712 20 C 4.721131 4.817426 2.436657 4.643239 6.143566 21 C 4.797899 2.528265 3.431262 6.003768 5.391097 22 C 3.914187 4.501270 6.160118 4.777151 2.434858 23 C 5.056294 5.075253 2.789209 5.165796 6.511436 24 C 4.938952 5.563792 7.017542 5.310689 3.584804 25 C 5.598226 3.473265 4.010806 6.515465 6.178962 26 C 6.158713 6.710674 8.315331 6.567650 4.720248 27 C 5.222338 5.812318 7.020966 5.361553 4.125839 28 C 7.353196 7.848673 9.419967 7.641172 5.971032 29 C 6.585558 7.093388 8.294855 6.628194 5.511514 30 C 7.535523 8.014652 9.410314 7.666523 6.300529 31 C 8.919406 9.352175 10.718753 8.978427 7.720763 32 H 1.095127 2.809137 2.640981 2.159847 2.117401 33 H 2.859070 1.092781 3.454938 4.186539 2.640126 34 H 2.721231 1.089930 2.898073 4.204000 3.028092 35 H 2.159654 4.168631 3.514232 1.090447 2.735116 36 H 2.170109 4.239957 2.693449 1.092373 3.443214 37 H 2.162450 4.697363 4.011360 1.092031 2.723083 38 H 3.226890 2.448001 2.688635 3.763437 3.749335 39 H 3.731386 3.917770 2.132990 3.571898 4.906914 40 H 5.160539 5.044314 3.426017 5.653621 6.478194 41 H 5.601753 5.737202 3.423532 5.338222 6.998026 42 H 4.941496 2.861275 3.751359 6.230983 5.524771 43 H 4.949148 5.359078 7.156570 5.826119 3.494501 44 H 6.457897 4.456320 4.798202 7.242543 7.037310 45 H 6.334249 6.883214 8.582565 6.862075 4.839547 46 H 4.576316 5.201224 6.168528 4.618866 3.724515 47 H 8.291064 8.758002 10.408388 8.610323 6.866661 48 H 7.056897 7.529403 8.545677 6.968544 6.149178 16 17 18 19 20 16 C 0.000000 17 C 2.373087 0.000000 18 C 6.631514 6.767337 0.000000 19 C 1.383833 2.789410 7.989044 0.000000 20 C 2.755844 1.392028 8.106473 2.427815 0.000000 21 C 3.399649 4.188273 6.862586 4.127718 4.808212 22 C 6.648329 7.246047 1.368299 8.003622 8.519615 23 C 2.362498 2.386245 8.615942 1.386726 1.385423 24 C 7.907598 7.745408 1.475053 9.255340 9.116645 25 C 4.531923 4.157833 7.379767 5.129332 4.790411 26 C 9.122826 9.106330 2.508229 10.484589 10.473341 27 C 8.094579 7.514577 2.483812 9.391622 8.887453 28 C 10.318199 10.100192 3.778986 11.671560 11.478797 29 C 9.417778 8.685852 3.763243 10.696577 10.046218 30 C 10.449892 9.912149 4.266759 11.767458 11.285365 31 C 11.803787 11.137795 5.704849 13.105999 12.499786 32 H 2.765225 3.841925 4.315322 3.983805 4.806268 33 H 4.122818 4.471258 3.651870 5.449171 5.722991 34 H 2.942404 4.211358 4.670933 4.230807 5.211427 35 H 4.558196 3.777763 4.067708 5.575618 4.938691 36 H 3.390382 2.954830 5.334458 4.165593 3.801824 37 H 4.579519 4.587089 4.291652 5.536886 5.538747 38 H 3.964242 2.856784 4.914652 5.015098 4.170690 39 H 3.354519 1.083655 6.547187 3.873024 2.148863 40 H 2.153660 3.872020 8.653294 1.082655 3.413040 41 H 3.838866 2.167470 8.870150 3.400136 1.083190 42 H 3.332234 4.695315 7.086454 3.995081 5.206675 43 H 7.563399 8.280960 2.213267 8.910026 9.542819 44 H 5.406298 4.677519 8.121585 5.876009 5.193513 45 H 9.246867 9.498352 2.735527 10.611670 10.839958 46 H 7.324767 6.548574 2.671920 8.577122 7.910694 47 H 11.254844 11.134000 4.655671 12.617018 12.511203 48 H 9.756689 8.769436 4.633401 10.980019 10.095183 21 22 23 24 25 21 C 0.000000 22 C 6.831118 0.000000 23 C 4.757965 8.823310 0.000000 24 C 7.924879 2.537094 9.767274 0.000000 25 C 2.090771 7.698482 5.219657 8.155572 0.000000 26 C 9.009605 3.024030 11.071068 1.401177 9.321824 27 C 8.087311 3.766333 9.712286 1.400713 7.969331 28 C 10.084058 4.405725 12.173547 2.421789 10.193755 29 C 9.266771 4.947887 10.947051 2.421644 8.968966 30 C 10.199535 5.203956 12.116991 2.791853 10.032788 31 C 11.460980 6.617896 13.394102 4.229960 11.150523 32 H 4.770786 4.231334 4.834846 5.697049 5.925174 33 H 3.246741 3.813500 6.102675 4.681521 3.888167 34 H 2.643476 4.435922 5.189825 5.960648 4.134360 35 H 6.320484 4.866937 5.701778 4.858495 6.509560 36 H 5.986537 5.798922 4.307500 6.372982 6.460540 37 H 6.876089 4.679950 5.932595 5.331862 7.535542 38 H 3.771633 5.620308 5.061303 5.617484 3.252713 39 H 4.684326 7.216526 3.372772 7.354077 4.244431 40 H 4.578428 8.519572 2.162823 9.983472 5.826404 41 H 5.646165 9.387818 2.141178 9.782115 5.306630 42 H 1.081178 6.853645 4.882525 8.263140 3.151685 43 H 7.550181 1.079872 9.793403 2.941854 8.483902 44 H 3.134985 8.548945 5.753268 8.768822 1.080450 45 H 9.156539 2.728803 11.316229 2.161696 9.690841 46 H 7.440621 4.029283 8.800748 2.146221 7.206264 47 H 10.959586 5.070321 13.168561 3.406345 11.131504 48 H 9.594608 5.890038 11.098868 3.406451 9.071197 26 27 28 29 30 26 C 0.000000 27 C 2.416383 0.000000 28 C 1.385770 2.791278 0.000000 29 C 2.790436 1.386813 2.428043 0.000000 30 C 2.407517 2.408021 1.400094 1.399082 0.000000 31 C 3.721773 3.722896 2.455604 2.455624 1.438107 32 H 6.806180 6.150480 8.075824 7.529438 8.390958 33 H 5.784026 4.955877 6.881439 6.199566 7.059174 34 H 6.992730 6.425727 8.223914 7.746483 8.555124 35 H 6.178456 4.656509 7.118184 5.839484 6.972086 36 H 7.649008 6.344783 8.705558 7.579654 8.674496 37 H 6.462339 5.534719 7.555566 6.775209 7.691047 38 H 6.957077 5.257921 7.818088 6.346765 7.551871 39 H 8.744934 6.944164 9.630865 8.023499 9.309810 40 H 11.154476 10.226555 12.389837 11.558337 12.574061 41 H 11.163255 9.422827 12.095169 10.502695 11.794393 42 H 9.278052 8.587380 10.432363 9.821717 10.678453 43 H 2.917804 4.303749 4.248516 5.302214 5.278014 44 H 9.941670 8.438534 10.712657 9.328966 10.431628 45 H 1.084586 3.403793 2.134231 3.874892 3.386334 46 H 3.394080 1.083604 3.874796 2.149139 3.394984 47 H 2.149516 3.875360 1.084118 3.408592 2.156379 48 H 3.874618 2.150692 3.408487 1.084211 2.154976 31 32 33 34 35 31 C 0.000000 32 H 9.800187 0.000000 33 H 8.384319 3.332462 0.000000 34 H 9.933511 2.564989 1.782786 0.000000 35 H 8.220679 3.061697 4.261922 4.696757 0.000000 36 H 9.958718 2.504165 4.745250 4.524644 1.777711 37 H 9.003658 2.488940 4.907374 4.832241 1.774824 38 H 8.731704 4.038559 2.563317 3.505523 3.446761 39 H 10.466742 4.295154 4.513233 4.671169 3.443794 40 H 13.939091 4.519876 6.127556 4.697109 6.462678 41 H 12.944807 5.779923 6.577940 6.219157 5.489338 42 H 11.986728 4.679118 3.638078 2.535637 6.706395 43 H 6.620316 5.167852 4.628938 5.197787 5.929512 44 H 11.461047 6.865230 4.777561 5.186105 7.123840 45 H 4.587662 6.827231 5.992010 6.998796 6.634088 46 H 4.601845 5.588626 4.449720 5.924400 3.815777 47 H 2.673552 8.952070 7.777883 9.065207 8.133032 48 H 2.673103 8.065334 6.683735 8.285732 6.068098 36 37 38 39 40 36 H 0.000000 37 H 1.774228 0.000000 38 H 3.959080 4.798861 0.000000 39 H 3.084807 4.626166 2.395791 0.000000 40 H 4.987338 6.207780 5.990316 4.955613 0.000000 41 H 4.456327 6.226699 4.730858 2.502871 4.297057 42 H 6.208435 6.992628 4.582481 5.348518 4.208530 43 H 6.843613 5.657495 6.598424 8.271479 9.359640 44 H 7.146568 8.296549 3.770200 4.606248 6.601597 45 H 7.949613 6.661921 7.479042 9.249077 11.193699 46 H 5.527246 4.944388 4.334731 5.921481 9.463718 47 H 9.686394 8.461355 8.853144 10.690790 13.298190 48 H 7.834369 7.198821 6.437779 8.001797 11.898385 41 42 43 44 45 41 H 0.000000 42 H 6.130617 0.000000 43 H 10.429955 7.504105 0.000000 44 H 5.510493 4.167951 9.337653 0.000000 45 H 11.601283 9.303015 2.269722 10.389984 0.000000 46 H 8.400480 8.008135 4.772251 7.644031 4.294739 47 H 13.148510 11.261103 4.705557 11.660808 2.462132 48 H 10.447244 10.240335 6.321951 9.316451 4.959040 46 47 48 46 H 0.000000 47 H 4.958895 0.000000 48 H 2.485758 4.300888 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2893828 0.0618054 0.0598614 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3108.1263889509 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : TetraHydroFuran, Eps= 7.425700 Eps(inf)= 1.974025 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-44069.chk" B after Tr= -0.000000 -0.000002 0.000002 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= 41292300. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 2942. Iteration 1 A*A^-1 deviation from orthogonality is 2.11D-15 for 3384 445. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 2942. Iteration 1 A^-1*A deviation from orthogonality is 2.44D-15 for 2420 767. Error on total polarization charges = 0.00945 SCF Done: E(RM062X) = -1794.88001253 A.U. after 5 cycles NFock= 5 Conv=0.23D-08 -V/T= 2.0070 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000001835 -0.000004411 -0.000001725 2 9 0.000000063 -0.000002565 -0.000000275 3 9 0.000000762 0.000001393 0.000000399 4 8 -0.000000877 0.000001728 0.000001540 5 7 0.000002492 -0.000000633 0.000003530 6 7 0.000000891 -0.000000287 -0.000002690 7 7 -0.000001752 -0.000001000 0.000003038 8 7 -0.000002189 -0.000002818 0.000003819 9 7 0.000000317 0.000003759 -0.000000552 10 6 -0.000001051 0.000000400 -0.000000715 11 6 0.000000162 -0.000001273 -0.000002015 12 6 -0.000000786 -0.000001400 0.000001524 13 6 0.000001548 0.000000789 0.000000184 14 6 0.000000293 0.000001424 -0.000002723 15 6 -0.000001139 -0.000000767 -0.000000536 16 6 -0.000001289 -0.000001051 -0.000000839 17 6 -0.000000106 0.000001893 0.000000777 18 6 0.000000691 -0.000001873 -0.000001399 19 6 0.000001682 -0.000000662 0.000001454 20 6 -0.000000055 0.000002331 0.000000772 21 6 -0.000001021 -0.000001498 0.000004067 22 6 -0.000000231 -0.000001571 -0.000002046 23 6 -0.000001720 0.000000860 -0.000001344 24 6 0.000000049 -0.000000264 -0.000001292 25 6 0.000001705 0.000002104 0.000006223 26 6 -0.000000240 -0.000001402 -0.000001232 27 6 0.000000025 0.000000959 -0.000000202 28 6 0.000001064 -0.000000146 -0.000001271 29 6 -0.000000372 0.000002444 -0.000001105 30 6 -0.000000421 0.000001977 -0.000000671 31 6 -0.000000915 0.000000214 -0.000000302 32 1 0.000000657 -0.000001213 -0.000002400 33 1 0.000000099 -0.000001475 0.000001027 34 1 0.000000864 -0.000002187 0.000000928 35 1 -0.000000171 0.000001935 -0.000002342 36 1 0.000000016 0.000001525 -0.000002790 37 1 0.000000156 0.000000610 -0.000003835 38 1 -0.000000509 0.000001132 0.000001819 39 1 -0.000000486 0.000002896 0.000000345 40 1 -0.000000189 -0.000001565 -0.000000859 41 1 -0.000000582 0.000003416 0.000000534 42 1 0.000000870 -0.000003088 0.000003312 43 1 0.000000349 -0.000003736 -0.000001614 44 1 -0.000000345 0.000000910 0.000005734 45 1 0.000000441 -0.000002169 -0.000002220 46 1 -0.000000371 0.000001937 -0.000000378 47 1 0.000000108 -0.000000904 -0.000001816 48 1 -0.000000319 0.000003320 0.000000159 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006223 RMS 0.000001782 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000001778 RMS 0.000000391 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= -1.90D-10 DEPred=-2.88D-10 R= 6.59D-01 Trust test= 6.59D-01 RLast= 2.79D-04 DXMaxT set to 7.50D-02 ITU= 0 0 0 -1 0 0 0 0 0 -1 1 1 0 1 0 0 0 Eigenvalues --- 0.00119 0.00269 0.00435 0.00519 0.00741 Eigenvalues --- 0.00849 0.00929 0.01334 0.01339 0.01510 Eigenvalues --- 0.01562 0.01799 0.01840 0.02087 0.02094 Eigenvalues --- 0.02099 0.02147 0.02153 0.02182 0.02183 Eigenvalues --- 0.02187 0.02198 0.02207 0.02210 0.02214 Eigenvalues --- 0.02237 0.02254 0.02273 0.02281 0.02301 Eigenvalues --- 0.02421 0.02501 0.02528 0.02800 0.03966 Eigenvalues --- 0.04735 0.04889 0.05180 0.05513 0.05644 Eigenvalues --- 0.05719 0.05807 0.05870 0.06770 0.07069 Eigenvalues --- 0.07564 0.08084 0.08414 0.09256 0.12499 Eigenvalues --- 0.14737 0.15509 0.15929 0.15988 0.16000 Eigenvalues --- 0.16000 0.16002 0.16004 0.16008 0.16015 Eigenvalues --- 0.16021 0.16059 0.16180 0.16682 0.17116 Eigenvalues --- 0.17421 0.19401 0.20374 0.21977 0.22063 Eigenvalues --- 0.22574 0.22772 0.23442 0.23965 0.24104 Eigenvalues --- 0.24308 0.24537 0.24904 0.24958 0.25018 Eigenvalues --- 0.25195 0.25539 0.26007 0.26121 0.27396 Eigenvalues --- 0.28358 0.28700 0.29412 0.30709 0.31548 Eigenvalues --- 0.32068 0.33121 0.33873 0.34042 0.34531 Eigenvalues --- 0.34569 0.34592 0.34733 0.34910 0.35165 Eigenvalues --- 0.35465 0.35479 0.35522 0.35584 0.35618 Eigenvalues --- 0.35696 0.35829 0.35914 0.36138 0.36377 Eigenvalues --- 0.37059 0.39839 0.39966 0.41902 0.42622 Eigenvalues --- 0.43042 0.43741 0.44395 0.45823 0.46308 Eigenvalues --- 0.46699 0.46872 0.47252 0.47509 0.47626 Eigenvalues --- 0.48061 0.49389 0.49673 0.50745 0.52725 Eigenvalues --- 0.53213 0.53743 0.55513 0.56737 0.61080 Eigenvalues --- 0.63894 0.66406 1.30366 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 17 16 15 14 13 12 11 10 9 8 RFO step: Lambda=-1.67271620D-10. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.18631950D-03 Quartic linear search produced a step of -0.25376. Iteration 1 RMS(Cart)= 0.00003303 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29779 0.00000 0.00000 -0.00001 -0.00000 3.29779 R2 3.24218 -0.00000 -0.00000 0.00000 0.00000 3.24218 R3 2.55464 0.00000 0.00000 -0.00000 -0.00000 2.55464 R4 2.53214 -0.00000 -0.00000 -0.00000 -0.00000 2.53214 R5 2.65871 -0.00000 -0.00000 0.00000 -0.00000 2.65871 R6 1.83934 -0.00000 -0.00000 -0.00000 -0.00000 1.83934 R7 2.54915 -0.00000 -0.00000 -0.00000 -0.00000 2.54915 R8 2.74125 -0.00000 0.00000 -0.00000 -0.00000 2.74124 R9 2.53556 0.00000 0.00000 0.00000 0.00000 2.53556 R10 2.44885 0.00000 -0.00000 0.00000 0.00000 2.44885 R11 2.60878 0.00000 0.00000 -0.00000 -0.00000 2.60878 R12 2.49833 -0.00000 -0.00000 0.00000 0.00000 2.49833 R13 2.49887 0.00000 -0.00000 0.00000 0.00000 2.49887 R14 2.56131 0.00000 0.00000 -0.00000 -0.00000 2.56131 R15 2.18817 0.00000 -0.00000 0.00000 0.00000 2.18818 R16 2.93982 0.00000 0.00000 0.00000 0.00000 2.93982 R17 2.92475 0.00000 -0.00000 0.00000 0.00000 2.92475 R18 2.89470 -0.00000 -0.00000 0.00000 -0.00000 2.89470 R19 2.89268 -0.00000 -0.00000 0.00000 0.00000 2.89268 R20 2.84854 0.00000 -0.00000 0.00000 0.00000 2.84854 R21 2.06949 -0.00000 0.00000 -0.00000 -0.00000 2.06949 R22 2.06506 -0.00000 -0.00000 -0.00000 -0.00000 2.06506 R23 2.05967 -0.00000 0.00000 -0.00000 -0.00000 2.05967 R24 2.63332 0.00000 -0.00000 0.00000 0.00000 2.63332 R25 2.63704 -0.00000 0.00000 -0.00000 -0.00000 2.63704 R26 2.06065 -0.00000 0.00000 -0.00000 -0.00000 2.06065 R27 2.06429 -0.00000 0.00000 -0.00000 -0.00000 2.06428 R28 2.06364 0.00000 0.00000 -0.00000 -0.00000 2.06364 R29 2.61507 -0.00000 0.00000 -0.00000 -0.00000 2.61506 R30 2.63055 -0.00000 -0.00000 0.00000 0.00000 2.63055 R31 2.04781 0.00000 0.00000 0.00000 0.00000 2.04781 R32 2.58571 -0.00000 -0.00000 0.00000 0.00000 2.58571 R33 2.78745 -0.00000 -0.00000 0.00000 0.00000 2.78745 R34 2.62053 0.00000 -0.00000 0.00000 0.00000 2.62053 R35 2.04592 -0.00000 -0.00000 0.00000 0.00000 2.04592 R36 2.61807 -0.00000 0.00000 -0.00000 -0.00000 2.61807 R37 2.04693 0.00000 -0.00000 0.00000 0.00000 2.04693 R38 2.04313 -0.00000 0.00000 -0.00000 -0.00000 2.04313 R39 2.04066 -0.00000 0.00000 -0.00000 -0.00000 2.04066 R40 2.64784 0.00000 -0.00000 0.00000 0.00000 2.64784 R41 2.64696 -0.00000 -0.00000 0.00000 0.00000 2.64696 R42 2.04176 0.00000 0.00000 -0.00000 0.00000 2.04176 R43 2.61873 0.00000 0.00000 -0.00000 -0.00000 2.61872 R44 2.04957 -0.00000 0.00000 -0.00000 -0.00000 2.04957 R45 2.62070 0.00000 -0.00000 0.00000 0.00000 2.62070 R46 2.04771 0.00000 0.00000 -0.00000 -0.00000 2.04771 R47 2.64579 -0.00000 -0.00000 0.00000 0.00000 2.64580 R48 2.04869 -0.00000 -0.00000 -0.00000 -0.00000 2.04869 R49 2.64388 0.00000 0.00000 -0.00000 -0.00000 2.64388 R50 2.04886 -0.00000 -0.00000 0.00000 0.00000 2.04886 R51 2.71763 -0.00000 0.00000 -0.00000 -0.00000 2.71763 A1 1.56070 0.00000 -0.00000 0.00000 0.00000 1.56070 A2 1.87626 -0.00000 -0.00000 -0.00000 -0.00000 1.87626 A3 2.09755 0.00000 0.00000 -0.00000 -0.00000 2.09755 A4 1.91305 -0.00000 -0.00000 0.00000 0.00000 1.91305 A5 2.26402 0.00000 0.00000 -0.00000 -0.00000 2.26402 A6 1.95065 -0.00000 -0.00000 -0.00000 -0.00000 1.95065 A7 1.79294 0.00000 0.00000 -0.00000 -0.00000 1.79294 A8 1.79177 -0.00000 0.00000 -0.00000 -0.00000 1.79177 A9 1.87158 0.00000 -0.00000 0.00000 0.00000 1.87159 A10 1.90139 -0.00000 0.00000 -0.00000 -0.00000 1.90139 A11 1.92961 -0.00000 0.00000 -0.00000 -0.00000 1.92961 A12 1.92125 0.00000 0.00000 0.00000 0.00000 1.92125 A13 1.91052 -0.00000 -0.00000 0.00000 0.00000 1.91053 A14 1.92866 0.00000 0.00000 0.00000 0.00000 1.92867 A15 1.94042 0.00000 -0.00000 0.00000 0.00000 1.94042 A16 1.94841 0.00000 -0.00000 0.00000 0.00000 1.94841 A17 1.85779 -0.00000 -0.00000 -0.00000 -0.00000 1.85779 A18 1.92061 -0.00000 0.00000 -0.00000 -0.00000 1.92060 A19 1.91218 0.00000 -0.00000 0.00000 0.00000 1.91218 A20 1.88230 0.00000 0.00000 -0.00000 -0.00000 1.88230 A21 1.92779 -0.00000 0.00000 -0.00000 -0.00000 1.92779 A22 1.89952 0.00000 -0.00000 0.00000 0.00000 1.89952 A23 1.87791 0.00000 -0.00000 0.00000 0.00000 1.87791 A24 1.89322 -0.00000 0.00000 -0.00000 -0.00000 1.89322 A25 1.95320 0.00000 0.00000 0.00000 0.00000 1.95321 A26 1.91160 -0.00000 -0.00000 0.00000 0.00000 1.91160 A27 2.13273 0.00000 0.00000 -0.00000 0.00000 2.13273 A28 2.11511 -0.00000 -0.00000 -0.00000 -0.00000 2.11511 A29 2.03535 -0.00000 -0.00000 0.00000 0.00000 2.03535 A30 1.91670 0.00000 0.00000 -0.00000 -0.00000 1.91670 A31 1.92914 -0.00000 0.00000 0.00000 0.00000 1.92914 A32 1.91892 -0.00000 0.00000 -0.00000 -0.00000 1.91892 A33 1.90342 -0.00000 -0.00000 0.00000 0.00000 1.90342 A34 1.89931 0.00000 -0.00000 0.00000 0.00000 1.89931 A35 1.89591 0.00000 -0.00000 0.00000 0.00000 1.89591 A36 1.98871 -0.00000 -0.00000 -0.00000 -0.00000 1.98871 A37 2.11409 0.00000 -0.00000 0.00000 0.00000 2.11410 A38 2.18038 -0.00000 0.00000 -0.00000 -0.00000 2.18037 A39 2.07456 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1.92136 A58 2.11012 -0.00000 -0.00000 -0.00000 -0.00000 2.11012 A59 2.25166 0.00000 -0.00000 0.00000 0.00000 2.25166 A60 2.06680 0.00000 0.00000 -0.00000 -0.00000 2.06680 A61 2.08225 0.00000 -0.00000 0.00000 0.00000 2.08225 A62 2.13413 -0.00000 -0.00000 0.00000 0.00000 2.13413 A63 2.11840 0.00000 -0.00000 0.00000 0.00000 2.11840 A64 2.08476 -0.00000 -0.00000 -0.00000 -0.00000 2.08476 A65 2.08003 0.00000 0.00000 -0.00000 -0.00000 2.08003 A66 2.00136 0.00000 -0.00000 0.00000 0.00000 2.00137 A67 2.12466 -0.00000 0.00000 -0.00000 -0.00000 2.12466 A68 2.15715 0.00000 -0.00000 0.00000 0.00000 2.15715 A69 2.10624 -0.00000 -0.00000 0.00000 0.00000 2.10624 A70 2.09957 0.00000 -0.00000 0.00000 0.00000 2.09957 A71 2.07730 0.00000 0.00000 -0.00000 -0.00000 2.07730 A72 2.10530 0.00000 0.00000 -0.00000 0.00000 2.10530 A73 2.07633 -0.00000 -0.00000 -0.00000 -0.00000 2.07633 A74 2.10155 0.00000 -0.00000 0.00000 0.00000 2.10155 A75 2.08706 -0.00000 -0.00000 0.00000 0.00000 2.08706 A76 2.10303 0.00000 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0.00000 0.00000 -0.00000 0.00000 -3.13950 D119 3.13380 0.00000 -0.00000 0.00000 0.00000 3.13380 D120 -0.00458 0.00000 -0.00000 0.00000 0.00000 -0.00457 D121 0.00277 -0.00000 0.00000 -0.00000 -0.00000 0.00277 D122 3.14115 -0.00000 -0.00000 -0.00000 -0.00000 3.14114 D123 -3.14044 -0.00000 0.00000 -0.00000 -0.00000 -3.14044 D124 -0.00206 -0.00000 -0.00000 -0.00000 -0.00000 -0.00206 Item Value Threshold Converged? Maximum Force 0.000002 0.000002 NO RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000197 0.000006 NO RMS Displacement 0.000033 0.000004 NO Predicted change in Energy=-1.611584D-10 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.754062 -1.556143 2.612418 2 9 0 -3.553496 -0.916333 1.743565 3 9 0 -6.941345 -0.984632 -1.483168 4 8 0 -0.784406 0.301702 -1.226889 5 7 0 -2.197492 2.004083 0.781204 6 7 0 1.567659 -1.039559 0.239324 7 7 0 -1.989692 2.741059 -0.329362 8 7 0 -3.821778 3.467862 0.764244 9 7 0 8.692228 0.789777 -1.727317 10 6 0 -1.505912 -0.181836 -0.120061 11 6 0 -0.868392 -1.541083 0.287585 12 6 0 -1.382565 0.832744 1.042186 13 6 0 -2.976648 -0.398247 -0.489571 14 6 0 -0.781957 -2.492231 -0.908667 15 6 0 0.496943 -1.353655 0.898268 16 6 0 -3.934258 -0.760076 0.455886 17 6 0 -3.422274 -0.242404 -1.802750 18 6 0 2.666616 -0.934873 1.068261 19 6 0 -5.270400 -0.963033 0.158355 20 6 0 -4.754791 -0.437321 -2.155097 21 6 0 -3.298919 2.440039 1.411385 22 6 0 2.412611 -1.177110 2.390777 23 6 0 -5.654077 -0.794306 -1.163513 24 6 0 3.971124 -0.574310 0.481713 25 6 0 -2.987405 3.607781 -0.294681 26 6 0 5.155686 -0.667644 1.224277 27 6 0 4.030145 -0.128846 -0.844966 28 6 0 6.372312 -0.315669 0.661880 29 6 0 5.242513 0.224122 -1.418402 30 6 0 6.417068 0.132556 -0.663773 31 6 0 7.677361 0.496629 -1.253063 32 1 0 -1.521967 -1.972915 1.052872 33 1 0 -0.337323 1.141090 1.123186 34 1 0 -1.711357 0.407161 1.990195 35 1 0 -0.120394 -2.072924 -1.667343 36 1 0 -1.770847 -2.649575 -1.345264 37 1 0 -0.384168 -3.457683 -0.588979 38 1 0 -1.022333 1.238093 -1.344992 39 1 0 -2.696945 0.030376 -2.560244 40 1 0 -5.980188 -1.239435 0.927734 41 1 0 -5.097984 -0.317332 -3.175452 42 1 0 -3.666297 1.987534 2.321999 43 1 0 3.091410 -1.146307 3.230067 44 1 0 -3.109543 4.364503 -1.056145 45 1 0 5.133585 -1.029449 2.246497 46 1 0 3.112435 -0.061470 -1.417211 47 1 0 7.287281 -0.391025 1.238479 48 1 0 5.285710 0.571133 -2.444672 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.440644 0.000000 3 F 8.736117 4.679102 0.000000 4 O 4.534176 4.239701 6.295096 0.000000 5 N 4.973955 3.360613 6.046812 2.987867 0.000000 6 N 2.561323 5.338928 8.681771 3.079119 4.871730 7 N 5.886272 4.485424 6.303246 2.865088 1.348952 8 N 7.042350 4.500246 5.882794 4.818175 2.186605 9 N 9.346182 12.841947 15.735843 9.502381 11.240695 10 C 3.802979 2.864470 5.660960 1.406928 2.463494 11 C 2.835037 3.117687 6.350272 2.386743 3.818163 12 C 3.568976 2.874742 6.370267 2.405930 1.450604 13 C 4.988112 2.363908 4.129153 2.416505 2.827215 14 C 3.953942 4.147194 6.367179 2.811998 5.007619 15 C 1.745114 4.160749 7.818922 2.983011 4.306750 16 C 5.221561 1.351856 3.585098 3.725678 3.280665 17 C 6.217830 3.612167 3.610664 2.754272 3.636428 18 C 2.535402 6.256690 9.941086 4.325088 5.690291 19 C 6.532101 2.337270 2.342461 4.862366 4.316768 20 C 7.370782 4.107571 2.352033 4.143873 4.595878 21 C 5.817096 3.382365 5.777030 4.225606 1.341762 22 C 1.715685 6.006773 10.126252 5.049288 5.827844 23 C 7.476784 3.588654 1.339949 4.991888 4.853955 24 C 3.981631 7.637352 11.095544 5.128526 6.692505 25 C 7.008275 4.994248 6.175468 4.080732 2.086465 26 C 4.700070 8.728193 12.400359 6.498656 7.836049 27 C 4.972263 8.051847 11.023305 4.848829 6.780655 28 C 6.075205 10.002625 13.501934 7.427463 8.879022 29 C 6.289916 9.416392 12.243842 6.030460 7.959912 30 C 6.756832 10.310557 13.430068 7.225437 8.933153 31 C 8.190720 11.709329 14.695361 8.464052 10.194282 32 H 2.790375 2.391763 6.064475 3.303814 4.043099 33 H 3.268639 3.868027 7.411133 2.535214 2.078927 34 H 3.212478 2.281652 6.430716 3.349625 2.061103 35 H 4.398647 4.975760 6.909680 2.504748 5.189577 36 H 4.820167 3.965203 5.433701 3.114019 5.134240 37 H 3.893631 4.684427 7.064851 3.834070 5.915778 38 H 5.159887 4.537348 6.324105 0.973337 2.547244 39 H 6.417393 4.489177 4.495027 2.347181 3.912831 40 H 6.948999 2.580467 2.607910 5.832123 4.985044 41 H 8.323493 5.190470 2.589806 4.773579 5.427426 42 H 5.672880 2.963065 5.834295 4.872569 2.128781 43 H 2.452070 6.813027 11.085886 6.081375 6.625282 44 H 7.964914 5.993555 6.593808 4.684204 3.127182 45 H 4.426232 8.702362 12.637893 6.989921 8.068091 46 H 4.902436 7.426703 10.096289 3.918352 6.106952 47 H 6.777032 10.865243 14.498742 8.468178 9.793189 48 H 7.115849 9.893708 12.363081 6.196927 8.273931 6 7 8 9 10 6 N 0.000000 7 N 5.222185 0.000000 8 N 7.045454 2.254053 0.000000 9 N 7.614041 10.948297 13.037652 0.000000 10 C 3.211182 2.970044 4.411975 10.369637 0.000000 11 C 2.487610 4.469304 5.834314 10.044810 1.555687 12 C 3.585238 2.427223 3.601507 10.448610 1.547710 13 C 4.646859 3.294691 4.151277 11.794325 1.531808 14 C 2.991460 5.401994 6.896511 10.059918 2.546358 15 C 1.295877 4.945413 6.474283 8.868523 2.534085 16 C 5.513266 4.081163 4.240659 12.907230 2.561824 17 C 5.450225 3.622735 4.529363 12.158629 2.550990 18 C 1.380508 6.094837 7.847023 6.862774 4.403314 19 C 6.838967 4.972043 4.700898 14.197996 3.854757 20 C 6.787439 4.591424 4.964224 13.509667 3.842116 21 C 6.096303 2.198837 1.322343 12.504496 3.526248 22 C 2.315516 6.490876 7.942857 7.762791 4.759171 23 C 7.360813 5.159683 5.023907 14.444503 4.321016 24 C 2.460051 6.868831 8.783410 5.387891 5.523956 25 C 6.529283 1.322060 1.355388 12.099894 4.072654 26 C 3.739303 8.067805 9.894892 4.831471 6.813233 27 C 2.840584 6.688844 8.785133 4.832953 5.583567 28 C 4.877219 8.958195 10.874055 3.508886 7.918066 29 C 4.224866 7.734712 9.871533 3.509406 6.884165 30 C 5.070128 8.808503 10.862664 2.596039 7.947835 31 C 6.474222 9.967076 12.046906 1.157932 9.277743 32 H 3.328484 4.934661 5.913923 10.940370 2.141027 33 H 3.027441 2.720316 4.205251 9.475314 2.159027 34 H 3.988796 3.302256 3.914681 11.054451 2.200524 35 H 2.748226 5.334689 7.093178 9.266119 2.808907 36 H 4.030967 5.489889 6.788179 11.020483 2.767860 37 H 3.216059 6.408549 7.849302 10.085519 3.494190 38 H 3.795500 2.055771 4.154232 9.732413 1.936621 39 H 5.212407 3.581178 4.912614 11.444812 2.723616 40 H 7.581811 5.774831 5.181130 15.048149 4.715457 41 H 7.524168 5.207251 5.610490 13.910167 4.717706 42 H 6.394929 3.226223 2.154564 13.060043 3.916259 43 H 3.358236 7.321116 8.669659 7.726140 5.769656 44 H 7.263494 2.101868 2.150595 12.349533 4.910914 45 H 4.092026 8.461256 10.130222 5.636020 7.099435 46 H 2.467204 5.921932 8.080732 5.652865 4.798563 47 H 5.842344 9.916164 11.769753 3.487709 8.899980 48 H 4.860254 7.881281 10.081395 3.488090 7.217819 11 12 13 14 15 11 C 0.000000 12 C 2.543394 0.000000 13 C 2.520871 2.530359 0.000000 14 C 1.530743 3.901541 3.062202 0.000000 15 C 1.507383 2.886799 3.860666 2.489368 0.000000 16 C 3.168254 3.064630 1.393494 3.846995 4.492614 17 C 3.546601 3.661968 1.395460 3.582232 4.887805 18 C 3.670590 4.418260 5.878881 4.269223 2.216248 19 C 4.441679 4.372783 2.449507 4.860361 5.827719 20 C 4.721132 4.817426 2.436657 4.643238 6.143568 21 C 4.797887 2.528263 3.431233 6.003751 5.391101 22 C 3.914189 4.501286 6.160125 4.777147 2.434858 23 C 5.056297 5.075254 2.789208 5.165796 6.511441 24 C 4.938952 5.563804 7.017544 5.310683 3.584805 25 C 5.598219 3.473262 4.010781 6.515453 6.178969 26 C 6.158718 6.710667 8.315330 6.567661 4.720252 27 C 5.222332 5.812351 7.020971 5.361527 4.125837 28 C 7.353199 7.848670 9.419964 7.641178 5.971035 29 C 6.585552 7.093417 8.294859 6.628170 5.511512 30 C 7.535521 8.014664 9.410314 7.666514 6.300530 31 C 8.919404 9.352187 10.718752 8.978416 7.720763 32 H 1.095127 2.809140 2.640986 2.159847 2.117400 33 H 2.859076 1.092781 3.454936 4.186544 2.640141 34 H 2.721236 1.089930 2.898082 4.204005 3.028096 35 H 2.159653 4.168637 3.514240 1.090446 2.735108 36 H 2.170109 4.239956 2.693445 1.092373 3.443213 37 H 2.162450 4.697367 4.011356 1.092031 2.723085 38 H 3.226891 2.447998 2.688625 3.763440 3.749344 39 H 3.731383 3.917765 2.132989 3.571895 4.906910 40 H 5.160546 5.044319 3.426018 5.653625 6.478205 41 H 5.601753 5.737201 3.423532 5.338220 6.998026 42 H 4.941482 2.861274 3.751331 6.230964 5.524773 43 H 4.949149 5.359097 7.156579 5.826113 3.494500 44 H 6.457888 4.456317 4.798172 7.242528 7.037315 45 H 6.334259 6.883193 8.582562 6.862101 4.839554 46 H 4.576305 5.201276 6.168538 4.618820 3.724510 47 H 8.291070 8.757989 10.408384 8.610337 6.866665 48 H 7.056888 7.529443 8.545683 6.968507 6.149175 16 17 18 19 20 16 C 0.000000 17 C 2.373088 0.000000 18 C 6.631523 6.767333 0.000000 19 C 1.383832 2.789410 7.989052 0.000000 20 C 2.755845 1.392028 8.106472 2.427816 0.000000 21 C 3.399613 4.188243 6.862607 4.127678 4.808176 22 C 6.648343 7.246049 1.368300 8.003636 8.519619 23 C 2.362499 2.386245 8.615945 1.386727 1.385422 24 C 7.907606 7.745403 1.475054 9.255346 9.116640 25 C 4.531893 4.157801 7.379789 5.129293 4.790371 26 C 9.122831 9.106323 2.508230 10.484594 10.473336 27 C 8.094590 7.514572 2.483813 9.391627 8.887446 28 C 10.318204 10.100183 3.778987 11.671562 11.478789 29 C 9.417788 8.685845 3.763244 10.696580 10.046209 30 C 10.449899 9.912140 4.266760 11.767460 11.285355 31 C 11.803792 11.137784 5.704850 13.106000 12.499773 32 H 2.765234 3.841928 4.315321 3.983814 4.806274 33 H 4.122822 4.471250 3.651889 5.449173 5.722984 34 H 2.942419 4.211365 4.670939 4.230822 5.211438 35 H 4.558206 3.777771 4.067692 5.575625 4.938698 36 H 3.390383 2.954823 5.334452 4.165593 3.801818 37 H 4.579516 4.587085 4.291654 5.536880 5.538741 38 H 3.964234 2.856769 4.914664 5.015085 4.170674 39 H 3.354519 1.083656 6.547178 3.873024 2.148864 40 H 2.153661 3.872020 8.653307 1.082655 3.413039 41 H 3.838867 2.167471 8.870145 3.400136 1.083191 42 H 3.332197 4.695287 7.086474 3.995040 5.206643 43 H 7.563416 8.280963 2.213268 8.910042 9.542825 44 H 5.406264 4.677479 8.121607 5.875964 5.193462 45 H 9.246871 9.498345 2.735529 10.611675 10.839955 46 H 7.324781 6.548572 2.671920 8.577129 7.910688 47 H 11.254847 11.133990 4.655673 12.617021 12.511195 48 H 9.756699 8.769430 4.633401 10.980022 10.095172 21 22 23 24 25 21 C 0.000000 22 C 6.831146 0.000000 23 C 4.757926 8.823319 0.000000 24 C 7.924904 2.537095 9.767275 0.000000 25 C 2.090770 7.698509 5.219614 8.155599 0.000000 26 C 9.009608 3.024026 11.071068 1.401178 9.321825 27 C 8.087364 3.766338 9.712284 1.400713 7.969392 28 C 10.084066 4.405723 12.173545 2.421789 10.193762 29 C 9.266824 4.947892 10.947046 2.421644 8.969027 30 C 10.199566 5.203958 12.116986 2.791853 10.032823 31 C 11.461014 6.617897 13.394094 4.229959 11.150561 32 H 4.770771 4.231336 4.834854 5.697049 5.925164 33 H 3.246749 3.813525 6.102673 4.681538 3.888168 34 H 2.643477 4.435932 5.189839 5.960653 4.134359 35 H 6.320477 4.866922 5.701786 4.858478 6.509560 36 H 5.986509 5.798920 4.307497 6.372974 6.460514 37 H 6.876071 4.679950 5.932588 5.331866 7.535531 38 H 3.771622 5.620322 5.061287 5.617497 3.252704 39 H 4.684302 7.216522 3.372772 7.354066 4.244404 40 H 4.578390 8.519592 2.162823 9.983483 5.826366 41 H 5.646132 9.387820 2.141178 9.782107 5.306590 42 H 1.081178 6.853672 4.882488 8.263164 3.151683 43 H 7.550217 1.079872 9.793415 2.941857 8.483937 44 H 3.134984 8.548972 5.753215 8.768849 1.080450 45 H 9.156521 2.728794 11.316232 2.161696 9.690819 46 H 7.440696 4.029289 8.800746 2.146221 7.206353 47 H 10.959582 5.070318 13.168559 3.406345 11.131496 48 H 9.594678 5.890044 11.098862 3.406451 9.071281 26 27 28 29 30 26 C 0.000000 27 C 2.416384 0.000000 28 C 1.385769 2.791278 0.000000 29 C 2.790436 1.386813 2.428043 0.000000 30 C 2.407517 2.408021 1.400095 1.399081 0.000000 31 C 3.721773 3.722895 2.455603 2.455623 1.438107 32 H 6.806185 6.150473 8.075827 7.529432 8.390957 33 H 5.784019 4.955919 6.881435 6.199602 7.059190 34 H 6.992719 6.425752 8.223905 7.746505 8.555130 35 H 6.178454 4.656470 7.118178 5.839448 6.972066 36 H 7.649016 6.344752 8.705561 7.579623 8.674481 37 H 6.462368 5.534694 7.555589 6.775188 7.691048 38 H 6.957075 5.257955 7.818088 6.346796 7.551885 39 H 8.744920 6.944153 9.630849 8.023486 9.309794 40 H 11.154486 10.226565 12.389846 11.558346 12.574069 41 H 11.163247 9.422814 12.095157 10.502679 11.794378 42 H 9.278057 8.587429 10.432373 9.821767 10.678484 43 H 2.917798 4.303758 4.248513 5.302224 5.278019 44 H 9.941672 8.438598 10.712666 9.329031 10.431666 45 H 1.084585 3.403793 2.134230 3.874892 3.386334 46 H 3.394080 1.083603 3.874795 2.149139 3.394984 47 H 2.149516 3.875360 1.084118 3.408592 2.156379 48 H 3.874618 2.150692 3.408488 1.084211 2.154976 31 32 33 34 35 31 C 0.000000 32 H 9.800185 0.000000 33 H 8.384333 3.332470 0.000000 34 H 9.933517 2.564995 1.782787 0.000000 35 H 8.220658 3.061696 4.261925 4.696762 0.000000 36 H 9.958701 2.504170 4.745248 4.524650 1.777711 37 H 9.003657 2.488934 4.907384 4.832244 1.774825 38 H 8.731718 4.038559 2.563309 3.505521 3.446773 39 H 10.466725 4.295155 4.513220 4.671171 3.443800 40 H 13.939098 4.519888 6.127563 4.697128 6.462687 41 H 12.944789 5.779929 6.577931 6.219167 5.489344 42 H 11.986761 4.679101 3.638088 2.535638 6.706385 43 H 6.620320 5.167853 4.628967 5.197799 5.929496 44 H 11.461088 6.865218 4.777560 5.186103 7.123837 45 H 4.587661 6.827243 5.991986 6.998769 6.634100 46 H 4.601845 5.588614 4.449786 5.924440 3.815716 47 H 2.673551 8.952077 7.777869 9.065190 8.133033 48 H 2.673102 8.065325 6.683784 8.285764 6.068051 36 37 38 39 40 36 H 0.000000 37 H 1.774228 0.000000 38 H 3.959070 4.798866 0.000000 39 H 3.084797 4.626162 2.395775 0.000000 40 H 4.987341 6.207776 5.990305 4.955613 0.000000 41 H 4.456319 6.226693 4.730841 2.502873 4.297056 42 H 6.208407 6.992606 4.582470 5.348495 4.208490 43 H 6.843610 5.657491 6.598439 8.271476 9.359663 44 H 7.146536 8.296535 3.770188 4.606214 6.601552 45 H 7.949638 6.661970 7.479029 9.249064 11.193712 46 H 5.527196 4.944336 4.334788 5.921473 9.463728 47 H 9.686406 8.461390 8.853137 10.690773 13.298199 48 H 7.834325 7.198783 6.437821 8.001784 11.898392 41 42 43 44 45 41 H 0.000000 42 H 6.130587 0.000000 43 H 10.429958 7.504141 0.000000 44 H 5.510439 4.167950 9.337689 0.000000 45 H 11.601278 9.303000 2.269702 10.389962 0.000000 46 H 8.400467 8.008202 4.772263 7.644123 4.294739 47 H 13.148498 11.261102 4.705551 11.660802 2.462131 48 H 10.447225 10.240399 6.321963 9.316542 4.959040 46 47 48 46 H 0.000000 47 H 4.958895 0.000000 48 H 2.485758 4.300888 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2893836 0.0618053 0.0598613 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3108.1265502519 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : TetraHydroFuran, Eps= 7.425700 Eps(inf)= 1.974025 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-44069.chk" B after Tr= 0.000000 -0.000003 -0.000000 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= 41270043. Iteration 1 A*A^-1 deviation from unit magnitude is 4.22D-15 for 241. Iteration 1 A*A^-1 deviation from orthogonality is 2.60D-15 for 1309 824. Iteration 1 A^-1*A deviation from unit magnitude is 4.44D-15 for 241. Iteration 1 A^-1*A deviation from orthogonality is 1.89D-15 for 2881 1272. Error on total polarization charges = 0.00945 SCF Done: E(RM062X) = -1794.88001253 A.U. after 3 cycles NFock= 3 Conv=0.94D-08 -V/T= 2.0070 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000001531 -0.000002860 -0.000000855 2 9 0.000000421 -0.000002468 -0.000000316 3 9 0.000000441 0.000001386 0.000000215 4 8 -0.000000080 0.000001366 0.000001486 5 7 0.000002067 -0.000000911 0.000004115 6 7 0.000000288 0.000000492 -0.000002338 7 7 -0.000001651 0.000001060 0.000004289 8 7 0.000000368 -0.000001162 0.000005730 9 7 0.000000227 0.000003153 -0.000000554 10 6 -0.000000936 0.000000236 -0.000001069 11 6 0.000000152 -0.000000862 -0.000002024 12 6 -0.000000262 -0.000002176 0.000001618 13 6 0.000000965 0.000000244 0.000001544 14 6 0.000000117 0.000001755 -0.000002477 15 6 -0.000000709 -0.000001792 -0.000001907 16 6 -0.000000426 -0.000000909 -0.000001321 17 6 -0.000000424 0.000001844 0.000000320 18 6 0.000001655 -0.000001435 -0.000000734 19 6 0.000000811 -0.000000635 0.000000576 20 6 0.000000188 0.000002463 0.000000453 21 6 -0.000002209 -0.000002267 0.000003242 22 6 -0.000000421 -0.000002657 -0.000002816 23 6 -0.000001372 0.000000685 -0.000000209 24 6 -0.000000289 -0.000000189 -0.000001362 25 6 0.000000286 0.000000172 0.000003119 26 6 -0.000000823 -0.000001505 -0.000001452 27 6 0.000000109 0.000001004 0.000000360 28 6 0.000001269 -0.000000024 -0.000001764 29 6 -0.000000612 0.000002430 -0.000001308 30 6 -0.000000467 0.000001262 -0.000000165 31 6 -0.000000543 0.000001454 -0.000000385 32 1 0.000000258 -0.000001253 -0.000002221 33 1 0.000000163 -0.000001451 0.000001218 34 1 0.000000649 -0.000002408 0.000001068 35 1 -0.000000140 0.000001915 -0.000002504 36 1 -0.000000049 0.000001448 -0.000002833 37 1 0.000000260 0.000000552 -0.000003904 38 1 -0.000000298 0.000001283 0.000001667 39 1 -0.000000692 0.000002813 0.000000296 40 1 -0.000000013 -0.000001557 -0.000000753 41 1 -0.000000530 0.000003429 0.000000562 42 1 0.000000859 -0.000003340 0.000003337 43 1 0.000000310 -0.000003806 -0.000001677 44 1 -0.000000403 0.000001085 0.000005961 45 1 0.000000507 -0.000002246 -0.000002183 46 1 -0.000000401 0.000001981 -0.000000470 47 1 0.000000138 -0.000000945 -0.000001764 48 1 -0.000000287 0.000003349 0.000000189 ------------------------------------------------------------------- Cartesian Forces: Max 0.000005961 RMS 0.000001736 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000001057 RMS 0.000000284 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= -1.79D-10 DEPred=-1.61D-10 R= 1.11D+00 Trust test= 1.11D+00 RLast= 1.50D-04 DXMaxT set to 7.50D-02 ITU= 0 0 0 0 -1 0 0 0 0 0 -1 1 1 0 1 0 0 0 Eigenvalues --- 0.00198 0.00245 0.00432 0.00543 0.00658 Eigenvalues --- 0.00818 0.00931 0.01269 0.01367 0.01492 Eigenvalues --- 0.01546 0.01799 0.01852 0.02084 0.02098 Eigenvalues --- 0.02100 0.02147 0.02153 0.02181 0.02183 Eigenvalues --- 0.02187 0.02198 0.02205 0.02210 0.02214 Eigenvalues --- 0.02237 0.02255 0.02273 0.02281 0.02301 Eigenvalues --- 0.02422 0.02495 0.02509 0.02804 0.04007 Eigenvalues --- 0.04876 0.05141 0.05192 0.05596 0.05648 Eigenvalues --- 0.05719 0.05807 0.06311 0.06536 0.06918 Eigenvalues --- 0.07672 0.08342 0.08448 0.09270 0.12432 Eigenvalues --- 0.14763 0.15650 0.15928 0.15990 0.16000 Eigenvalues --- 0.16001 0.16002 0.16004 0.16008 0.16021 Eigenvalues --- 0.16027 0.16047 0.16142 0.16557 0.17238 Eigenvalues --- 0.17388 0.19415 0.20364 0.21986 0.22263 Eigenvalues --- 0.22688 0.23193 0.23458 0.23954 0.24099 Eigenvalues --- 0.24259 0.24387 0.24914 0.24949 0.25008 Eigenvalues --- 0.25206 0.25520 0.25971 0.26217 0.27507 Eigenvalues --- 0.28616 0.28902 0.29416 0.30739 0.31566 Eigenvalues --- 0.32323 0.33446 0.33830 0.34084 0.34516 Eigenvalues --- 0.34569 0.34597 0.34656 0.34894 0.35354 Eigenvalues --- 0.35464 0.35482 0.35519 0.35594 0.35615 Eigenvalues --- 0.35687 0.35849 0.35910 0.36145 0.36401 Eigenvalues --- 0.37040 0.39858 0.40448 0.41983 0.42600 Eigenvalues --- 0.43175 0.43934 0.44561 0.45825 0.46506 Eigenvalues --- 0.46733 0.46815 0.47258 0.47494 0.47617 Eigenvalues --- 0.48101 0.49406 0.49984 0.51271 0.52758 Eigenvalues --- 0.53067 0.53528 0.55448 0.56692 0.61377 Eigenvalues --- 0.64503 0.65797 1.30075 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 18 17 16 15 14 13 12 11 10 9 RFO step: Lambda=-6.47441907D-11. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.98129139D-03 Quartic linear search produced a step of -0.08346. Iteration 1 RMS(Cart)= 0.00004282 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29779 0.00000 0.00000 -0.00000 -0.00000 3.29779 R2 3.24218 -0.00000 -0.00000 -0.00000 -0.00000 3.24217 R3 2.55464 0.00000 0.00000 0.00000 0.00000 2.55464 R4 2.53214 -0.00000 0.00000 -0.00000 -0.00000 2.53214 R5 2.65871 -0.00000 0.00000 -0.00000 -0.00000 2.65871 R6 1.83934 -0.00000 0.00000 -0.00000 -0.00000 1.83934 R7 2.54915 0.00000 0.00000 0.00000 0.00000 2.54915 R8 2.74124 0.00000 0.00000 -0.00000 -0.00000 2.74124 R9 2.53556 0.00000 -0.00000 0.00000 0.00000 2.53556 R10 2.44885 0.00000 -0.00000 0.00000 0.00000 2.44885 R11 2.60878 0.00000 0.00000 -0.00000 -0.00000 2.60878 R12 2.49833 -0.00000 -0.00000 0.00000 -0.00000 2.49833 R13 2.49887 0.00000 -0.00000 0.00000 0.00000 2.49887 R14 2.56131 0.00000 0.00000 0.00000 0.00000 2.56131 R15 2.18818 0.00000 -0.00000 0.00000 0.00000 2.18818 R16 2.93982 -0.00000 -0.00000 0.00000 -0.00000 2.93982 R17 2.92475 0.00000 -0.00000 0.00000 0.00000 2.92475 R18 2.89470 -0.00000 0.00000 -0.00000 -0.00000 2.89470 R19 2.89268 -0.00000 -0.00000 -0.00000 -0.00000 2.89268 R20 2.84854 -0.00000 -0.00000 0.00000 0.00000 2.84854 R21 2.06949 -0.00000 0.00000 -0.00000 -0.00000 2.06949 R22 2.06506 0.00000 0.00000 -0.00000 -0.00000 2.06506 R23 2.05967 -0.00000 0.00000 -0.00000 -0.00000 2.05967 R24 2.63332 -0.00000 -0.00000 0.00000 0.00000 2.63332 R25 2.63704 0.00000 0.00000 -0.00000 -0.00000 2.63704 R26 2.06065 0.00000 0.00000 -0.00000 -0.00000 2.06065 R27 2.06428 0.00000 0.00000 -0.00000 -0.00000 2.06428 R28 2.06364 0.00000 0.00000 0.00000 0.00000 2.06364 R29 2.61506 -0.00000 0.00000 -0.00000 -0.00000 2.61506 R30 2.63055 -0.00000 -0.00000 0.00000 0.00000 2.63055 R31 2.04781 0.00000 -0.00000 0.00000 0.00000 2.04781 R32 2.58571 -0.00000 -0.00000 -0.00000 -0.00000 2.58571 R33 2.78745 -0.00000 -0.00000 -0.00000 -0.00000 2.78745 R34 2.62053 0.00000 -0.00000 0.00000 0.00000 2.62054 R35 2.04592 -0.00000 -0.00000 -0.00000 -0.00000 2.04592 R36 2.61807 0.00000 0.00000 -0.00000 -0.00000 2.61807 R37 2.04693 0.00000 -0.00000 0.00000 0.00000 2.04693 R38 2.04313 0.00000 0.00000 -0.00000 -0.00000 2.04313 R39 2.04066 -0.00000 0.00000 -0.00000 -0.00000 2.04066 R40 2.64784 -0.00000 -0.00000 -0.00000 -0.00000 2.64784 R41 2.64696 -0.00000 -0.00000 -0.00000 -0.00000 2.64696 R42 2.04176 0.00000 -0.00000 0.00000 0.00000 2.04176 R43 2.61872 0.00000 0.00000 0.00000 0.00000 2.61873 R44 2.04957 -0.00000 0.00000 -0.00000 -0.00000 2.04957 R45 2.62070 0.00000 -0.00000 0.00000 -0.00000 2.62070 R46 2.04771 0.00000 0.00000 0.00000 0.00000 2.04771 R47 2.64580 -0.00000 -0.00000 0.00000 0.00000 2.64580 R48 2.04869 -0.00000 0.00000 -0.00000 -0.00000 2.04869 R49 2.64388 0.00000 0.00000 0.00000 0.00000 2.64388 R50 2.04886 -0.00000 -0.00000 -0.00000 -0.00000 2.04886 R51 2.71763 0.00000 0.00000 -0.00000 -0.00000 2.71763 A1 1.56070 -0.00000 -0.00000 0.00000 0.00000 1.56070 A2 1.87626 0.00000 0.00000 0.00000 0.00000 1.87626 A3 2.09755 0.00000 0.00000 -0.00000 -0.00000 2.09755 A4 1.91305 -0.00000 -0.00000 -0.00000 -0.00000 1.91305 A5 2.26402 0.00000 0.00000 -0.00000 -0.00000 2.26402 A6 1.95065 -0.00000 0.00000 -0.00000 -0.00000 1.95065 A7 1.79294 0.00000 0.00000 0.00000 0.00000 1.79294 A8 1.79177 0.00000 0.00000 0.00000 0.00000 1.79177 A9 1.87159 -0.00000 -0.00000 -0.00000 -0.00000 1.87158 A10 1.90139 -0.00000 0.00000 -0.00000 -0.00000 1.90138 A11 1.92961 0.00000 0.00000 -0.00000 0.00000 1.92961 A12 1.92125 -0.00000 -0.00000 0.00000 0.00000 1.92125 A13 1.91053 -0.00000 -0.00000 0.00000 0.00000 1.91053 A14 1.92867 0.00000 -0.00000 0.00000 0.00000 1.92867 A15 1.94042 0.00000 -0.00000 0.00000 0.00000 1.94042 A16 1.94841 -0.00000 -0.00000 0.00000 -0.00000 1.94841 A17 1.85779 -0.00000 0.00000 -0.00000 -0.00000 1.85779 A18 1.92060 -0.00000 0.00000 -0.00000 -0.00000 1.92060 A19 1.91218 -0.00000 -0.00000 0.00000 0.00000 1.91218 A20 1.88230 0.00000 0.00000 0.00000 0.00000 1.88230 A21 1.92779 0.00000 0.00000 0.00000 0.00000 1.92779 A22 1.89952 -0.00000 -0.00000 -0.00000 -0.00000 1.89952 A23 1.87791 -0.00000 -0.00000 0.00000 0.00000 1.87792 A24 1.89322 -0.00000 0.00000 -0.00001 -0.00000 1.89321 A25 1.95321 0.00000 -0.00000 0.00000 0.00000 1.95321 A26 1.91160 0.00000 -0.00000 -0.00000 -0.00000 1.91160 A27 2.13273 0.00000 -0.00000 0.00000 0.00000 2.13273 A28 2.11511 -0.00000 0.00000 -0.00000 -0.00000 2.11511 A29 2.03535 -0.00000 -0.00000 -0.00000 -0.00000 2.03535 A30 1.91670 0.00000 0.00000 0.00000 0.00000 1.91670 A31 1.92914 0.00000 -0.00000 0.00000 0.00000 1.92914 A32 1.91892 -0.00000 0.00000 -0.00000 -0.00000 1.91892 A33 1.90342 -0.00000 -0.00000 0.00000 0.00000 1.90343 A34 1.89931 -0.00000 -0.00000 0.00000 0.00000 1.89931 A35 1.89591 0.00000 -0.00000 0.00000 0.00000 1.89591 A36 1.98871 -0.00000 0.00000 0.00000 0.00000 1.98871 A37 2.11410 0.00000 -0.00000 0.00000 0.00000 2.11410 A38 2.18037 -0.00000 0.00000 -0.00000 -0.00000 2.18037 A39 2.07456 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-0.00000 0.00000 0.00000 -3.13950 D119 3.13380 0.00000 -0.00000 -0.00000 -0.00000 3.13380 D120 -0.00457 0.00000 -0.00000 0.00000 0.00000 -0.00457 D121 0.00277 -0.00000 0.00000 -0.00000 -0.00000 0.00277 D122 3.14114 -0.00000 0.00000 -0.00000 -0.00000 3.14114 D123 -3.14044 -0.00000 0.00000 -0.00000 -0.00000 -3.14044 D124 -0.00206 -0.00000 0.00000 -0.00000 -0.00000 -0.00207 Item Value Threshold Converged? Maximum Force 0.000001 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000278 0.000006 NO RMS Displacement 0.000043 0.000004 NO Predicted change in Energy=-8.124757D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.754063 -1.556165 2.612422 2 9 0 -3.553490 -0.916302 1.743580 3 9 0 -6.941353 -0.984619 -1.483138 4 8 0 -0.784404 0.301677 -1.226900 5 7 0 -2.197464 2.004090 0.781186 6 7 0 1.567654 -1.039563 0.239328 7 7 0 -1.989665 2.741056 -0.329387 8 7 0 -3.821770 3.467847 0.764193 9 7 0 8.692212 0.789827 -1.727299 10 6 0 -1.505909 -0.181844 -0.120065 11 6 0 -0.868396 -1.541093 0.287590 12 6 0 -1.382544 0.832747 1.042172 13 6 0 -2.976648 -0.398249 -0.489564 14 6 0 -0.781962 -2.492247 -0.908657 15 6 0 0.496939 -1.353668 0.898274 16 6 0 -3.934257 -0.760059 0.455900 17 6 0 -3.422278 -0.242419 -1.802744 18 6 0 2.666612 -0.934884 1.068264 19 6 0 -5.270401 -0.963010 0.158378 20 6 0 -4.754798 -0.437331 -2.155084 21 6 0 -3.298907 2.440035 1.411347 22 6 0 2.412610 -1.177128 2.390779 23 6 0 -5.654082 -0.794297 -1.163492 24 6 0 3.971117 -0.574309 0.481719 25 6 0 -2.987388 3.607767 -0.294724 26 6 0 5.155688 -0.667707 1.224260 27 6 0 4.030126 -0.128772 -0.844935 28 6 0 6.372312 -0.315720 0.661866 29 6 0 5.242491 0.224210 -1.418369 30 6 0 6.417056 0.132580 -0.663763 31 6 0 7.677347 0.496664 -1.253050 32 1 0 -1.521974 -1.972917 1.052878 33 1 0 -0.337297 1.141087 1.123152 34 1 0 -1.711323 0.407178 1.990191 35 1 0 -0.120389 -2.072951 -1.667330 36 1 0 -1.770850 -2.649582 -1.345261 37 1 0 -0.384186 -3.457701 -0.588960 38 1 0 -1.022327 1.238067 -1.345014 39 1 0 -2.696950 0.030345 -2.560245 40 1 0 -5.980190 -1.239397 0.927761 41 1 0 -5.097994 -0.317354 -3.175439 42 1 0 -3.666286 1.987535 2.321964 43 1 0 3.091409 -1.146324 3.230068 44 1 0 -3.109525 4.364481 -1.056197 45 1 0 5.133595 -1.029573 2.246459 46 1 0 3.112408 -0.061348 -1.417163 47 1 0 7.287289 -0.391125 1.238446 48 1 0 5.285680 0.571280 -2.444620 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.440644 0.000000 3 F 8.736114 4.679102 0.000000 4 O 4.534187 4.239701 6.295095 0.000000 5 N 4.973967 3.360610 6.046819 2.987869 0.000000 6 N 2.561324 5.338921 8.681768 3.079112 4.871709 7 N 5.886288 4.485422 6.303253 2.865092 1.348952 8 N 7.042365 4.500216 5.882750 4.818162 2.186606 9 N 9.346180 12.841927 15.735839 9.502365 11.240640 10 C 3.802987 2.864470 5.660960 1.406928 2.463495 11 C 2.835038 3.117691 6.350271 2.386742 3.818164 12 C 3.568988 2.874745 6.370272 2.405929 1.450604 13 C 4.988115 2.363908 4.129153 2.416504 2.827218 14 C 3.953937 4.147208 6.367187 2.811991 5.007620 15 C 1.745114 4.160746 7.818920 2.983014 4.306745 16 C 5.221562 1.351856 3.585097 3.725678 3.280667 17 C 6.217832 3.612166 3.610664 2.754272 3.636436 18 C 2.535401 6.256682 9.941082 4.325087 5.690274 19 C 6.532100 2.337270 2.342460 4.862365 4.316771 20 C 7.370783 4.107570 2.352032 4.143873 4.595886 21 C 5.817109 3.382335 5.776999 4.225595 1.341763 22 C 1.715685 6.006767 10.126249 5.049294 5.827840 23 C 7.476783 3.588654 1.339948 4.991888 4.853962 24 C 3.981630 7.637340 11.095540 5.128520 6.692474 25 C 7.008292 4.994233 6.175449 4.080726 2.086467 26 C 4.700070 8.728188 12.400356 6.498661 7.836048 27 C 4.972260 8.051823 11.023299 4.848803 6.780579 28 C 6.075204 10.002618 13.501931 7.427463 8.879010 29 C 6.289913 9.416367 12.243836 6.030434 7.959833 30 C 6.756829 10.310540 13.430063 7.225424 8.933106 31 C 8.190717 11.709311 14.695357 8.464038 10.194231 32 H 2.790377 2.391769 6.064468 3.303812 4.043103 33 H 3.268664 3.868033 7.411135 2.535204 2.078926 34 H 3.212478 2.281665 6.430733 3.349625 2.061105 35 H 4.398637 4.975774 6.909699 2.504746 5.189579 36 H 4.820166 3.965224 5.433710 3.114003 5.134241 37 H 3.893622 4.684435 7.064851 3.834066 5.915778 38 H 5.159903 4.537346 6.324102 0.973337 2.547246 39 H 6.417397 4.489177 4.495027 2.347181 3.912840 40 H 6.948999 2.580470 2.607907 5.832123 4.985048 41 H 8.323494 5.190470 2.589806 4.773579 5.427435 42 H 5.672888 2.963025 5.834257 4.872555 2.128781 43 H 2.452070 6.813020 11.085882 6.081382 6.625278 44 H 7.964931 5.993540 6.593789 4.684198 3.127184 45 H 4.426232 8.702365 12.637890 6.989933 8.068120 46 H 4.902430 7.426671 10.096281 3.918307 6.106841 47 H 6.777033 10.865241 14.498741 8.468184 9.793195 48 H 7.115845 9.893677 12.363074 6.196891 8.273827 6 7 8 9 10 6 N 0.000000 7 N 5.222168 0.000000 8 N 7.045433 2.254053 0.000000 9 N 7.614041 10.948240 13.037603 0.000000 10 C 3.211173 2.970047 4.411958 10.369620 0.000000 11 C 2.487609 4.469307 5.834300 10.044809 1.555687 12 C 3.585215 2.427223 3.601507 10.448565 1.547711 13 C 4.646853 3.294696 4.151246 11.794312 1.531807 14 C 2.991463 5.401996 6.896491 10.059928 2.546358 15 C 1.295878 4.945413 6.474275 8.868523 2.534085 16 C 5.513262 4.081166 4.240624 12.907216 2.561824 17 C 5.450222 3.622745 4.529331 12.158622 2.550989 18 C 1.380508 6.094824 7.847012 6.862773 4.403309 19 C 6.838962 4.972047 4.700856 14.197985 3.854757 20 C 6.787436 4.591434 4.964186 13.509663 3.842116 21 C 6.096282 2.198837 1.322343 12.504448 3.526232 22 C 2.315516 6.490877 7.942863 7.762788 4.759172 23 C 7.360811 5.159690 5.023864 14.444497 4.321016 24 C 2.460051 6.868803 8.783388 5.387890 5.523947 25 C 6.529265 1.322060 1.355388 12.099840 4.072646 26 C 3.739299 8.067809 9.894909 4.831471 6.813233 27 C 2.840588 6.688766 8.785058 4.832953 5.583542 28 C 4.877216 8.958188 10.874060 3.508885 7.918062 29 C 4.224868 7.734628 9.871454 3.509407 6.884140 30 C 5.070127 8.808456 10.862625 2.596039 7.947820 31 C 6.474221 9.967024 12.046863 1.157933 9.277727 32 H 3.328485 4.934666 5.913909 10.940372 2.141026 33 H 3.027411 2.720310 4.205260 9.475257 2.159025 34 H 3.988768 3.302257 3.914685 11.054397 2.200527 35 H 2.748222 5.334693 7.093164 9.266122 2.808911 36 H 4.030967 5.489887 6.788152 11.020488 2.767856 37 H 3.216073 6.408551 7.849282 10.085550 3.494189 38 H 3.795490 2.055776 4.154221 9.732386 1.936621 39 H 5.212405 3.581192 4.912590 11.444808 2.723616 40 H 7.581809 5.774834 5.181089 15.048139 4.715458 41 H 7.524166 5.207263 5.610454 13.910167 4.717705 42 H 6.394906 3.226222 2.154565 13.059996 3.916240 43 H 3.358236 7.321117 8.669669 7.726135 5.769657 44 H 7.263476 2.101868 2.150596 12.349475 4.910906 45 H 4.092018 8.461291 10.130274 5.636020 7.099443 46 H 2.467212 5.921813 8.080616 5.652866 4.798524 47 H 5.842340 9.916175 11.769782 3.487707 8.899982 48 H 4.860259 7.881167 10.081282 3.488090 7.217786 11 12 13 14 15 11 C 0.000000 12 C 2.543395 0.000000 13 C 2.520870 2.530363 0.000000 14 C 1.530742 3.901540 3.062207 0.000000 15 C 1.507383 2.886793 3.860664 2.489367 0.000000 16 C 3.168256 3.064635 1.393494 3.847006 4.492613 17 C 3.546598 3.661972 1.395460 3.582232 4.887804 18 C 3.670589 4.418242 5.878877 4.269222 2.216248 19 C 4.441680 4.372788 2.449508 4.860372 5.827716 20 C 4.721130 4.817431 2.436657 4.643241 6.143567 21 C 4.797874 2.528263 3.431206 6.003735 5.391092 22 C 3.914189 4.501281 6.160124 4.777144 2.434858 23 C 5.056297 5.075260 2.789209 5.165804 6.511439 24 C 4.938952 5.563775 7.017537 5.310686 3.584805 25 C 5.598212 3.473262 4.010766 6.515443 6.178966 26 C 6.158713 6.710662 8.315328 6.567645 4.720249 27 C 5.222335 5.812287 7.020954 5.361555 4.125840 28 C 7.353195 7.848656 9.419961 7.641168 5.971033 29 C 6.585555 7.093353 8.294840 6.628196 5.511515 30 C 7.535520 8.014624 9.410302 7.666521 6.300529 31 C 8.919403 9.352145 10.718740 8.978424 7.720762 32 H 1.095126 2.809147 2.640982 2.159847 2.117400 33 H 2.859076 1.092781 3.454935 4.186537 2.640137 34 H 2.721238 1.089930 2.898093 4.204010 3.028083 35 H 2.159653 4.168635 3.514253 1.090446 2.735102 36 H 2.170109 4.239957 2.693448 1.092372 3.443212 37 H 2.162449 4.697366 4.011357 1.092031 2.723086 38 H 3.226890 2.447998 2.688623 3.763433 3.749347 39 H 3.731379 3.917770 2.132989 3.571889 4.906911 40 H 5.160550 5.044326 3.426019 5.653640 6.478205 41 H 5.601750 5.737207 3.423532 5.338220 6.998025 42 H 4.941465 2.861273 3.751300 6.230945 5.524760 43 H 4.949149 5.359092 7.156577 5.826110 3.494500 44 H 6.457881 4.456316 4.798158 7.242516 7.037313 45 H 6.334249 6.883212 8.582565 6.862069 4.839547 46 H 4.576312 5.201184 6.168512 4.618871 3.724515 47 H 8.291064 8.757989 10.408384 8.610318 6.866662 48 H 7.056893 7.529362 8.545659 6.968548 6.149179 16 17 18 19 20 16 C 0.000000 17 C 2.373088 0.000000 18 C 6.631518 6.767331 0.000000 19 C 1.383831 2.789410 7.989046 0.000000 20 C 2.755844 1.392029 8.106470 2.427816 0.000000 21 C 3.399581 4.188217 6.862594 4.127644 4.808148 22 C 6.648340 7.246049 1.368300 8.003632 8.519619 23 C 2.362499 2.386245 8.615942 1.386728 1.385421 24 C 7.907598 7.745399 1.475054 9.255339 9.116638 25 C 4.531876 4.157786 7.379779 5.129274 4.790354 26 C 9.122829 9.106323 2.508230 10.484590 10.473336 27 C 8.094572 7.514562 2.483812 9.391613 8.887440 28 C 10.318199 10.100182 3.778987 11.671558 11.478788 29 C 9.417770 8.685834 3.763243 10.696566 10.046202 30 C 10.449887 9.912133 4.266758 11.767450 11.285351 31 C 11.803780 11.137777 5.704848 13.105989 12.499769 32 H 2.765233 3.841920 4.315322 3.983810 4.806266 33 H 4.122827 4.471248 3.651868 5.449177 5.722984 34 H 2.942435 4.211377 4.670909 4.230838 5.211452 35 H 4.558222 3.777784 4.067683 5.575644 4.938715 36 H 3.390399 2.954816 5.334451 4.165610 3.801817 37 H 4.579521 4.587080 4.291662 5.536884 5.538738 38 H 3.964232 2.856767 4.914662 5.015083 4.170672 39 H 3.354520 1.083656 6.547178 3.873024 2.148863 40 H 2.153662 3.872020 8.653303 1.082655 3.413038 41 H 3.838866 2.167471 8.870144 3.400136 1.083191 42 H 3.332157 4.695258 7.086458 3.994998 5.206610 43 H 7.563412 8.280963 2.213268 8.910037 9.542824 44 H 5.406249 4.677465 8.121599 5.875946 5.193445 45 H 9.246874 9.498348 2.735528 10.611675 10.839956 46 H 7.324756 6.548555 2.671918 8.577109 7.910677 47 H 11.254847 11.133991 4.655673 12.617019 12.511196 48 H 9.756676 8.769415 4.633401 10.980004 10.095163 21 22 23 24 25 21 C 0.000000 22 C 6.831148 0.000000 23 C 4.757894 8.823317 0.000000 24 C 7.924880 2.537094 9.767271 0.000000 25 C 2.090771 7.698515 5.219596 8.155576 0.000000 26 C 9.009619 3.024029 11.071067 1.401178 9.321839 27 C 8.087293 3.766332 9.712276 1.400713 7.969314 28 C 10.084066 4.405724 12.173543 2.421789 10.193764 29 C 9.266750 4.947887 10.947038 2.421644 8.968944 30 C 10.199527 5.203955 12.116980 2.791852 10.032780 31 C 11.460971 6.617894 13.394089 4.229958 11.150513 32 H 4.770759 4.231337 4.834848 5.697050 5.925159 33 H 3.246760 3.813527 6.102676 4.681501 3.888170 34 H 2.643481 4.435913 5.189856 5.960615 4.134362 35 H 6.320465 4.866912 5.701805 4.858473 6.509554 36 H 5.986489 5.798918 4.307507 6.372974 6.460496 37 H 6.876054 4.679949 5.932589 5.331882 7.535521 38 H 3.771613 5.620330 5.061285 5.617486 3.252699 39 H 4.684283 7.216525 3.372771 7.354065 4.244395 40 H 4.578357 8.519589 2.162822 9.983477 5.826348 41 H 5.646106 9.387820 2.141177 9.782106 5.306575 42 H 1.081178 6.853671 4.882450 8.263139 3.151684 43 H 7.550222 1.079872 9.793412 2.941855 8.483945 44 H 3.134985 8.548979 5.753197 8.768827 1.080450 45 H 9.156565 2.728802 11.316232 2.161695 9.690867 46 H 7.440587 4.029280 8.800734 2.146220 7.206233 47 H 10.959603 5.070322 13.168559 3.406345 11.131520 48 H 9.594575 5.890038 11.098851 3.406451 9.071162 26 27 28 29 30 26 C 0.000000 27 C 2.416384 0.000000 28 C 1.385770 2.791279 0.000000 29 C 2.790437 1.386813 2.428044 0.000000 30 C 2.407517 2.408020 1.400095 1.399081 0.000000 31 C 3.721772 3.722895 2.455603 2.455623 1.438106 32 H 6.806182 6.150479 8.075825 7.529437 8.390958 33 H 5.784016 4.955835 6.881420 6.199519 7.059138 34 H 6.992701 6.425685 8.223879 7.746438 8.555081 35 H 6.178429 4.656494 7.118159 5.839470 6.972065 36 H 7.649000 6.344773 8.705548 7.579643 8.674484 37 H 6.462355 5.534749 7.555586 6.775240 7.691073 38 H 6.957084 5.257910 7.818089 6.346750 7.551862 39 H 8.744923 6.944146 9.630851 8.023477 9.309790 40 H 11.154484 10.226553 12.389843 11.558332 12.574060 41 H 11.163247 9.422812 12.095157 10.502676 11.794377 42 H 9.278065 8.587361 10.432371 9.821696 10.678446 43 H 2.917805 4.303749 4.248516 5.302215 5.278015 44 H 9.941687 8.438517 10.712668 9.328944 10.431622 45 H 1.084585 3.403793 2.134231 3.874893 3.386335 46 H 3.394080 1.083604 3.874796 2.149139 3.394984 47 H 2.149517 3.875360 1.084118 3.408592 2.156379 48 H 3.874619 2.150693 3.408488 1.084211 2.154976 31 32 33 34 35 31 C 0.000000 32 H 9.800186 0.000000 33 H 8.384279 3.332479 0.000000 34 H 9.933466 2.565007 1.782786 0.000000 35 H 8.220659 3.061696 4.261910 4.696762 0.000000 36 H 9.958705 2.504173 4.745240 4.524662 1.777711 37 H 9.003684 2.488930 4.907379 4.832246 1.774825 38 H 8.731694 4.038558 2.563301 3.505522 3.446770 39 H 10.466721 4.295147 4.513216 4.671181 3.443809 40 H 13.939088 4.519889 6.127570 4.697147 6.462707 41 H 12.944788 5.779919 6.577930 6.219181 5.489359 42 H 11.986719 4.679084 3.638102 2.535642 6.706370 43 H 6.620316 5.167854 4.628971 5.197778 5.929485 44 H 11.461037 6.865211 4.777559 5.186106 7.123830 45 H 4.587661 6.827235 5.992015 6.998773 6.634058 46 H 4.601845 5.588622 4.449664 5.924353 3.815771 47 H 2.673549 8.952073 7.777871 9.065177 8.133004 48 H 2.673103 8.065332 6.683678 8.285683 6.068090 36 37 38 39 40 36 H 0.000000 37 H 1.774228 0.000000 38 H 3.959053 4.798862 0.000000 39 H 3.084778 4.626154 2.395776 0.000000 40 H 4.987363 6.207784 5.990304 4.955613 0.000000 41 H 4.456313 6.226687 4.730840 2.502872 4.297055 42 H 6.208387 6.992585 4.582460 5.348474 4.208449 43 H 6.843609 5.657490 6.598449 8.271480 9.359658 44 H 7.146516 8.296524 3.770182 4.606204 6.601534 45 H 7.949607 6.661930 7.479054 9.249068 11.193713 46 H 5.527236 4.944422 4.334711 5.921460 9.463710 47 H 9.686385 8.461373 8.853149 10.690777 13.298199 48 H 7.834358 7.198857 6.437756 8.001773 11.898376 41 42 43 44 45 41 H 0.000000 42 H 6.130557 0.000000 43 H 10.429958 7.504143 0.000000 44 H 5.510424 4.167952 9.337699 0.000000 45 H 11.601277 9.303039 2.269722 10.390013 0.000000 46 H 8.400462 8.008101 4.772250 7.643998 4.294739 47 H 13.148500 11.261120 4.705559 11.660828 2.462134 48 H 10.447222 10.240303 6.321952 9.316414 4.959040 46 47 48 46 H 0.000000 47 H 4.958895 0.000000 48 H 2.485759 4.300888 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2893844 0.0618056 0.0598614 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3108.1283559731 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : TetraHydroFuran, Eps= 7.425700 Eps(inf)= 1.974025 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-44069.chk" B after Tr= -0.000000 0.000002 0.000002 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= 41270043. Iteration 1 A*A^-1 deviation from unit magnitude is 3.11D-15 for 256. Iteration 1 A*A^-1 deviation from orthogonality is 2.38D-15 for 1471 492. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 2930. Iteration 1 A^-1*A deviation from orthogonality is 2.89D-15 for 1445 731. Error on total polarization charges = 0.00945 SCF Done: E(RM062X) = -1794.88001253 A.U. after 4 cycles NFock= 4 Conv=0.69D-08 -V/T= 2.0070 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000001152 -0.000002983 -0.000001025 2 9 0.000000580 -0.000002420 -0.000000206 3 9 0.000000046 0.000001363 0.000000068 4 8 -0.000000187 0.000001557 0.000001069 5 7 0.000000292 -0.000001001 0.000003142 6 7 -0.000000840 -0.000000192 -0.000001586 7 7 -0.000000726 0.000000971 0.000004272 8 7 -0.000000092 -0.000001567 0.000005913 9 7 -0.000000267 0.000002713 -0.000000387 10 6 -0.000000558 0.000000245 -0.000000604 11 6 0.000000410 -0.000000729 -0.000001643 12 6 0.000000089 -0.000001920 0.000001277 13 6 0.000000492 0.000000216 0.000001387 14 6 0.000000083 0.000001507 -0.000002451 15 6 0.000000409 -0.000001106 -0.000002852 16 6 0.000000314 -0.000000719 -0.000001199 17 6 -0.000000555 0.000001889 0.000000209 18 6 0.000001247 -0.000001048 -0.000000879 19 6 -0.000000071 -0.000000642 -0.000000182 20 6 0.000000230 0.000002427 0.000000303 21 6 -0.000001056 -0.000001570 0.000003595 22 6 -0.000000208 -0.000002872 -0.000002241 23 6 -0.000000664 0.000000687 0.000000409 24 6 -0.000000108 -0.000000264 -0.000001331 25 6 0.000000625 -0.000000478 0.000003555 26 6 -0.000000304 -0.000001335 -0.000001445 27 6 0.000000031 0.000001198 -0.000000165 28 6 0.000000842 0.000000032 -0.000001947 29 6 -0.000000355 0.000002234 -0.000001008 30 6 -0.000000462 0.000000924 -0.000000127 31 6 -0.000000027 0.000002245 -0.000000590 32 1 0.000000141 -0.000001380 -0.000002065 33 1 0.000000132 -0.000001477 0.000001450 34 1 0.000000345 -0.000002540 0.000001002 35 1 -0.000000202 0.000001901 -0.000002449 36 1 -0.000000100 0.000001401 -0.000002891 37 1 0.000000226 0.000000587 -0.000004031 38 1 -0.000000265 0.000001495 0.000001669 39 1 -0.000000674 0.000002849 0.000000424 40 1 0.000000199 -0.000001583 -0.000000548 41 1 -0.000000485 0.000003453 0.000000625 42 1 0.000000521 -0.000003362 0.000003249 43 1 0.000000492 -0.000003818 -0.000001653 44 1 -0.000000557 0.000001117 0.000005987 45 1 0.000000469 -0.000002254 -0.000002055 46 1 -0.000000390 0.000001894 -0.000000508 47 1 0.000000133 -0.000000914 -0.000001649 48 1 -0.000000345 0.000003276 0.000000112 ------------------------------------------------------------------- Cartesian Forces: Max 0.000005987 RMS 0.000001677 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000001013 RMS 0.000000194 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 19 DE= -6.37D-11 DEPred=-8.12D-11 R= 7.84D-01 Trust test= 7.84D-01 RLast= 1.60D-04 DXMaxT set to 7.50D-02 ITU= 0 0 0 0 0 -1 0 0 0 0 0 -1 1 1 0 1 0 0 0 Eigenvalues --- 0.00126 0.00271 0.00437 0.00521 0.00569 Eigenvalues --- 0.00797 0.00926 0.01262 0.01403 0.01485 Eigenvalues --- 0.01542 0.01799 0.01869 0.02082 0.02098 Eigenvalues --- 0.02108 0.02147 0.02156 0.02182 0.02187 Eigenvalues --- 0.02191 0.02198 0.02207 0.02210 0.02224 Eigenvalues --- 0.02237 0.02255 0.02273 0.02281 0.02304 Eigenvalues --- 0.02424 0.02492 0.02512 0.02803 0.04001 Eigenvalues --- 0.04882 0.05084 0.05202 0.05595 0.05644 Eigenvalues --- 0.05720 0.05804 0.06334 0.06691 0.07025 Eigenvalues --- 0.07710 0.08306 0.08451 0.09275 0.12419 Eigenvalues --- 0.14800 0.15726 0.15916 0.15941 0.15996 Eigenvalues --- 0.16000 0.16001 0.16003 0.16005 0.16010 Eigenvalues --- 0.16024 0.16090 0.16112 0.16361 0.17222 Eigenvalues --- 0.17464 0.19523 0.20354 0.21990 0.22226 Eigenvalues --- 0.22690 0.22976 0.23549 0.23939 0.24152 Eigenvalues --- 0.24192 0.24466 0.24938 0.24971 0.25017 Eigenvalues --- 0.25231 0.25560 0.25964 0.26283 0.27502 Eigenvalues --- 0.28682 0.29168 0.29437 0.30558 0.31605 Eigenvalues --- 0.32247 0.33204 0.33758 0.34079 0.34524 Eigenvalues --- 0.34571 0.34572 0.34686 0.34892 0.35278 Eigenvalues --- 0.35471 0.35481 0.35523 0.35585 0.35620 Eigenvalues --- 0.35664 0.35770 0.35924 0.36106 0.36328 Eigenvalues --- 0.37101 0.39913 0.40494 0.41931 0.42603 Eigenvalues --- 0.43166 0.43899 0.44851 0.45868 0.46637 Eigenvalues --- 0.46718 0.47233 0.47277 0.47502 0.47613 Eigenvalues --- 0.48060 0.49407 0.49646 0.51886 0.52711 Eigenvalues --- 0.52971 0.53695 0.55284 0.56716 0.62432 Eigenvalues --- 0.64141 0.65460 1.29889 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 19 18 17 16 15 14 13 12 11 10 RFO step: Lambda=-3.02614844D-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: 0.51697 0.48303 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00002233 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29779 0.00000 0.00000 0.00000 0.00000 3.29779 R2 3.24217 -0.00000 0.00000 -0.00000 -0.00000 3.24217 R3 2.55464 0.00000 -0.00000 0.00000 0.00000 2.55464 R4 2.53214 -0.00000 0.00000 -0.00000 -0.00000 2.53213 R5 2.65871 -0.00000 0.00000 -0.00000 -0.00000 2.65871 R6 1.83934 -0.00000 0.00000 -0.00000 -0.00000 1.83934 R7 2.54915 0.00000 -0.00000 0.00000 -0.00000 2.54915 R8 2.74124 0.00000 0.00000 0.00000 0.00000 2.74124 R9 2.53556 0.00000 -0.00000 0.00000 0.00000 2.53557 R10 2.44885 -0.00000 -0.00000 0.00000 -0.00000 2.44885 R11 2.60878 0.00000 0.00000 0.00000 0.00000 2.60878 R12 2.49833 -0.00000 0.00000 -0.00000 -0.00000 2.49833 R13 2.49887 -0.00000 -0.00000 -0.00000 -0.00000 2.49887 R14 2.56131 0.00000 -0.00000 0.00000 0.00000 2.56131 R15 2.18818 0.00000 -0.00000 0.00000 0.00000 2.18818 R16 2.93982 -0.00000 0.00000 0.00000 0.00000 2.93982 R17 2.92475 -0.00000 -0.00000 0.00000 0.00000 2.92475 R18 2.89470 -0.00000 0.00000 -0.00000 -0.00000 2.89469 R19 2.89268 -0.00000 0.00000 -0.00000 -0.00000 2.89268 R20 2.84854 -0.00000 -0.00000 -0.00000 -0.00000 2.84854 R21 2.06949 0.00000 0.00000 -0.00000 -0.00000 2.06949 R22 2.06506 0.00000 0.00000 -0.00000 0.00000 2.06506 R23 2.05967 0.00000 0.00000 -0.00000 0.00000 2.05967 R24 2.63332 -0.00000 -0.00000 0.00000 -0.00000 2.63332 R25 2.63704 0.00000 0.00000 0.00000 0.00000 2.63704 R26 2.06065 -0.00000 0.00000 -0.00000 -0.00000 2.06065 R27 2.06428 0.00000 0.00000 -0.00000 0.00000 2.06428 R28 2.06364 0.00000 -0.00000 0.00000 0.00000 2.06364 R29 2.61506 0.00000 0.00000 -0.00000 -0.00000 2.61506 R30 2.63055 -0.00000 -0.00000 -0.00000 -0.00000 2.63055 R31 2.04781 -0.00000 -0.00000 0.00000 -0.00000 2.04781 R32 2.58571 -0.00000 0.00000 -0.00000 -0.00000 2.58571 R33 2.78745 -0.00000 0.00000 -0.00000 -0.00000 2.78745 R34 2.62054 -0.00000 -0.00000 0.00000 0.00000 2.62054 R35 2.04592 -0.00000 0.00000 -0.00000 -0.00000 2.04592 R36 2.61807 0.00000 0.00000 -0.00000 0.00000 2.61807 R37 2.04693 -0.00000 -0.00000 0.00000 -0.00000 2.04693 R38 2.04313 0.00000 0.00000 -0.00000 0.00000 2.04313 R39 2.04066 0.00000 0.00000 -0.00000 0.00000 2.04066 R40 2.64784 -0.00000 0.00000 -0.00000 -0.00000 2.64784 R41 2.64696 -0.00000 0.00000 -0.00000 -0.00000 2.64696 R42 2.04176 0.00000 -0.00000 0.00000 0.00000 2.04176 R43 2.61873 0.00000 -0.00000 0.00000 0.00000 2.61873 R44 2.04957 -0.00000 0.00000 -0.00000 -0.00000 2.04957 R45 2.62070 0.00000 0.00000 0.00000 0.00000 2.62070 R46 2.04771 0.00000 -0.00000 0.00000 0.00000 2.04771 R47 2.64580 -0.00000 -0.00000 -0.00000 -0.00000 2.64580 R48 2.04869 -0.00000 0.00000 -0.00000 -0.00000 2.04869 R49 2.64388 0.00000 -0.00000 0.00000 0.00000 2.64388 R50 2.04886 -0.00000 0.00000 -0.00000 -0.00000 2.04886 R51 2.71763 0.00000 0.00000 0.00000 0.00000 2.71763 A1 1.56070 -0.00000 -0.00000 -0.00000 -0.00000 1.56070 A2 1.87626 0.00000 -0.00000 0.00000 0.00000 1.87626 A3 2.09755 -0.00000 0.00000 -0.00000 -0.00000 2.09755 A4 1.91305 0.00000 0.00000 -0.00000 -0.00000 1.91305 A5 2.26402 0.00000 0.00000 -0.00000 0.00000 2.26402 A6 1.95065 -0.00000 0.00000 -0.00000 0.00000 1.95065 A7 1.79294 0.00000 -0.00000 0.00000 0.00000 1.79294 A8 1.79177 0.00000 -0.00000 0.00000 0.00000 1.79177 A9 1.87158 0.00000 0.00000 -0.00000 -0.00000 1.87158 A10 1.90138 0.00000 0.00000 -0.00000 -0.00000 1.90138 A11 1.92961 0.00000 -0.00000 0.00000 0.00000 1.92961 A12 1.92125 -0.00000 -0.00000 -0.00000 -0.00000 1.92125 A13 1.91053 0.00000 -0.00000 -0.00000 -0.00000 1.91053 A14 1.92867 0.00000 -0.00000 0.00000 0.00000 1.92867 A15 1.94042 0.00000 -0.00000 0.00000 0.00000 1.94042 A16 1.94841 -0.00000 0.00000 -0.00000 -0.00000 1.94841 A17 1.85779 -0.00000 0.00000 -0.00000 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0.00000 -0.00000 1.92546 A55 2.13947 -0.00000 0.00000 -0.00000 -0.00000 2.13947 A56 2.21823 0.00000 -0.00000 0.00000 0.00000 2.21823 A57 1.92136 0.00000 -0.00000 0.00000 0.00000 1.92136 A58 2.11012 -0.00000 0.00000 -0.00000 -0.00000 2.11012 A59 2.25166 0.00000 0.00000 0.00000 0.00000 2.25166 A60 2.06680 0.00000 0.00000 0.00000 0.00000 2.06680 A61 2.08225 0.00000 -0.00000 0.00000 0.00000 2.08225 A62 2.13413 -0.00000 0.00000 -0.00000 -0.00000 2.13413 A63 2.11840 0.00000 0.00000 0.00000 0.00000 2.11840 A64 2.08476 -0.00000 0.00000 -0.00000 -0.00000 2.08476 A65 2.08003 -0.00000 -0.00000 0.00000 -0.00000 2.08003 A66 2.00136 -0.00000 0.00000 -0.00000 -0.00000 2.00136 A67 2.12466 0.00000 0.00000 0.00000 0.00000 2.12466 A68 2.15715 0.00000 -0.00000 0.00000 0.00000 2.15715 A69 2.10624 -0.00000 0.00000 -0.00000 0.00000 2.10624 A70 2.09957 0.00000 0.00000 0.00000 0.00000 2.09957 A71 2.07730 -0.00000 -0.00000 -0.00000 -0.00000 2.07730 A72 2.10530 0.00000 -0.00000 0.00000 0.00000 2.10530 A73 2.07633 -0.00000 0.00000 -0.00000 -0.00000 2.07632 A74 2.10155 -0.00000 -0.00000 0.00000 0.00000 2.10155 A75 2.08706 -0.00000 0.00000 -0.00000 -0.00000 2.08706 A76 2.10303 0.00000 -0.00000 0.00000 0.00000 2.10303 A77 2.09307 -0.00000 0.00000 -0.00000 -0.00000 2.09307 A78 2.08775 -0.00000 0.00000 -0.00000 -0.00000 2.08775 A79 2.10329 0.00000 -0.00000 0.00000 0.00000 2.10329 A80 2.09214 -0.00000 0.00000 -0.00000 -0.00000 2.09214 A81 2.09996 0.00000 -0.00000 0.00000 0.00000 2.09996 A82 2.09098 -0.00000 0.00000 -0.00000 -0.00000 2.09098 A83 2.09224 0.00000 -0.00000 0.00000 0.00000 2.09224 A84 3.14138 -0.00000 -0.00000 -0.00000 -0.00000 3.14138 A85 3.14152 0.00000 0.00000 -0.00000 -0.00000 3.14152 D1 0.00627 0.00000 0.00000 -0.00000 -0.00000 0.00627 D2 -3.13702 0.00000 -0.00000 0.00001 0.00001 -3.13701 D3 -0.00629 -0.00000 0.00000 -0.00000 -0.00000 -0.00629 D4 3.12629 0.00000 0.00000 -0.00000 0.00000 3.12630 D5 -2.89544 0.00000 0.00000 -0.00001 -0.00000 -2.89544 D6 -0.81657 -0.00000 0.00000 -0.00001 -0.00001 -0.81657 D7 1.30604 -0.00000 0.00000 -0.00001 -0.00000 1.30604 D8 3.02888 -0.00000 0.00001 -0.00002 -0.00000 3.02888 D9 0.01436 -0.00000 -0.00000 0.00000 -0.00000 0.01436 D10 -1.02057 0.00000 0.00000 -0.00000 0.00000 -1.02057 D11 1.05606 -0.00000 0.00001 -0.00001 -0.00000 1.05606 D12 3.12600 -0.00000 0.00001 -0.00001 -0.00000 3.12599 D13 1.96519 -0.00000 0.00002 -0.00002 -0.00000 1.96519 D14 -2.24137 -0.00000 0.00002 -0.00003 -0.00000 -2.24137 D15 -0.17143 -0.00000 0.00002 -0.00003 -0.00000 -0.17144 D16 -0.02023 0.00000 0.00000 -0.00001 -0.00000 -0.02023 D17 3.12802 0.00000 -0.00000 0.00000 0.00000 3.12802 D18 -3.01891 0.00000 -0.00001 0.00001 0.00000 -3.01891 D19 0.12934 0.00000 -0.00002 0.00002 0.00001 0.12935 D20 -0.00433 0.00000 -0.00000 0.00000 0.00000 -0.00433 D21 3.13904 -0.00000 -0.00000 -0.00001 -0.00001 3.13903 D22 -0.00073 -0.00000 0.00000 -0.00000 -0.00000 -0.00074 D23 -3.13470 0.00000 -0.00000 0.00000 -0.00000 -3.13470 D24 -0.00427 0.00000 0.00000 0.00000 0.00000 -0.00427 D25 3.13202 -0.00000 0.00000 -0.00000 -0.00000 3.13202 D26 0.01625 0.00000 -0.00000 0.00001 0.00000 0.01625 D27 -3.13238 0.00000 0.00000 -0.00000 0.00000 -3.13238 D28 -0.00734 -0.00000 0.00000 -0.00001 -0.00000 -0.00734 D29 3.13966 0.00000 0.00000 0.00000 0.00000 3.13967 D30 -0.92325 -0.00000 -0.00000 0.00000 -0.00000 -0.92325 D31 1.22880 -0.00000 -0.00000 0.00000 -0.00000 1.22879 D32 -3.00465 -0.00000 -0.00000 0.00000 -0.00000 -3.00465 D33 -2.98929 -0.00000 -0.00001 0.00001 -0.00000 -2.98929 D34 -0.83724 0.00000 -0.00001 0.00000 -0.00000 -0.83724 D35 1.21250 -0.00000 -0.00001 0.00000 -0.00000 1.21250 D36 1.17068 0.00000 -0.00000 0.00000 -0.00000 1.17067 D37 -2.96047 0.00000 -0.00000 0.00000 -0.00000 -2.96047 D38 -0.91072 0.00000 -0.00000 0.00000 -0.00000 -0.91072 D39 1.29141 0.00000 -0.00000 0.00000 0.00000 1.29141 D40 -0.78904 0.00000 -0.00000 0.00001 0.00000 -0.78904 D41 -2.89993 0.00000 -0.00000 0.00001 0.00000 -2.89992 D42 -2.94416 0.00000 -0.00000 0.00000 0.00000 -2.94416 D43 1.25857 0.00000 -0.00000 0.00001 0.00000 1.25857 D44 -0.85231 0.00000 -0.00000 0.00001 0.00000 -0.85231 D45 -0.83177 -0.00000 -0.00000 0.00000 0.00000 -0.83177 D46 -2.91223 -0.00000 -0.00000 0.00001 0.00000 -2.91222 D47 1.26008 -0.00000 -0.00000 0.00001 0.00000 1.26008 D48 -3.04067 0.00000 -0.00000 0.00000 0.00000 -3.04066 D49 0.10282 0.00000 -0.00000 0.00000 0.00000 0.10282 D50 1.18452 -0.00000 -0.00000 0.00000 0.00000 1.18452 D51 -1.95519 -0.00000 -0.00000 0.00001 0.00000 -1.95519 D52 -0.93424 0.00000 -0.00000 0.00000 0.00000 -0.93423 D53 2.20924 0.00000 -0.00000 0.00001 0.00000 2.20925 D54 1.10737 -0.00000 -0.00000 -0.00000 -0.00000 1.10736 D55 -0.99351 -0.00000 -0.00000 -0.00000 -0.00001 -0.99351 D56 -3.08647 -0.00000 -0.00000 -0.00000 -0.00000 -3.08648 D57 -1.06052 0.00000 -0.00000 0.00000 -0.00000 -1.06052 D58 3.12180 0.00000 -0.00000 -0.00000 -0.00000 3.12179 D59 1.02883 0.00000 -0.00000 0.00000 -0.00000 1.02883 D60 -3.12723 -0.00000 -0.00000 -0.00000 -0.00000 -3.12723 D61 1.05508 -0.00000 -0.00000 -0.00000 -0.00001 1.05508 D62 -1.03788 -0.00000 -0.00000 -0.00000 -0.00000 -1.03789 D63 1.86213 -0.00000 -0.00001 -0.00000 -0.00001 1.86212 D64 -1.28136 -0.00000 -0.00001 0.00001 -0.00000 -1.28136 D65 -2.25780 -0.00000 -0.00001 -0.00000 -0.00001 -2.25781 D66 0.88190 0.00000 -0.00001 0.00001 -0.00000 0.88190 D67 -0.17279 -0.00000 -0.00001 -0.00000 -0.00001 -0.17279 D68 2.96691 0.00000 -0.00001 0.00001 0.00000 2.96691 D69 0.00795 -0.00000 -0.00000 0.00000 0.00000 0.00795 D70 3.14096 -0.00000 -0.00000 0.00000 0.00000 3.14096 D71 -3.13545 -0.00000 -0.00000 -0.00000 -0.00000 -3.13545 D72 -0.00244 -0.00000 0.00000 -0.00000 -0.00000 -0.00244 D73 3.13989 0.00000 0.00000 -0.00000 -0.00000 3.13989 D74 0.00725 0.00000 0.00000 -0.00000 -0.00000 0.00724 D75 0.00009 0.00000 -0.00000 0.00000 0.00000 0.00009 D76 -3.13256 0.00000 -0.00000 0.00000 0.00000 -3.13256 D77 3.13615 -0.00000 0.00000 0.00000 0.00000 3.13616 D78 -0.00367 0.00000 0.00000 0.00000 0.00000 -0.00367 D79 0.00303 0.00000 -0.00000 0.00000 0.00000 0.00303 D80 -3.13680 0.00000 -0.00000 0.00000 0.00000 -3.13680 D81 0.00149 -0.00000 0.00000 -0.00000 -0.00000 0.00149 D82 -3.13981 -0.00000 -0.00000 0.00000 -0.00000 -3.13981 D83 3.13398 -0.00000 0.00000 -0.00000 -0.00000 3.13398 D84 -0.00732 -0.00000 0.00000 -0.00000 -0.00000 -0.00732 D85 0.00540 0.00000 -0.00000 0.00000 0.00000 0.00540 D86 -3.12624 -0.00000 -0.00000 0.00000 -0.00000 -3.12624 D87 3.13872 -0.00000 0.00000 -0.00000 -0.00000 3.13872 D88 0.00708 -0.00000 -0.00000 -0.00000 -0.00000 0.00708 D89 -2.95517 -0.00000 -0.00003 -0.00001 -0.00003 -2.95520 D90 0.18655 -0.00000 -0.00002 -0.00001 -0.00003 0.18652 D91 0.19501 -0.00000 -0.00003 -0.00000 -0.00003 0.19498 D92 -2.94646 -0.00000 -0.00003 -0.00000 -0.00003 -2.94649 D93 3.14089 0.00000 0.00000 0.00000 0.00000 3.14089 D94 -0.00129 -0.00000 0.00000 -0.00000 0.00000 -0.00129 D95 -0.00247 0.00000 0.00000 -0.00000 0.00000 -0.00247 D96 3.13853 -0.00000 0.00000 -0.00000 -0.00000 3.13853 D97 3.14013 -0.00000 -0.00000 0.00000 -0.00000 3.14013 D98 -0.00087 0.00000 -0.00000 0.00000 0.00000 -0.00087 D99 -0.00175 -0.00000 0.00000 -0.00000 -0.00000 -0.00175 D100 3.14044 0.00000 0.00000 -0.00000 -0.00000 3.14044 D101 -3.13318 0.00000 -0.00000 -0.00000 -0.00000 -3.13318 D102 0.02184 -0.00000 -0.00000 -0.00000 -0.00000 0.02184 D103 0.00828 0.00000 -0.00000 -0.00000 -0.00000 0.00828 D104 -3.11988 -0.00000 -0.00000 -0.00000 -0.00000 -3.11988 D105 3.13486 0.00000 0.00000 0.00000 0.00000 3.13486 D106 -0.00403 -0.00000 0.00000 0.00000 0.00000 -0.00403 D107 -0.00661 0.00000 0.00000 0.00000 0.00000 -0.00661 D108 3.13768 -0.00000 0.00000 0.00000 0.00000 3.13769 D109 -0.00445 -0.00000 0.00000 -0.00000 -0.00000 -0.00445 D110 -3.13934 -0.00000 -0.00000 -0.00000 -0.00000 -3.13934 D111 3.12388 0.00000 0.00000 0.00000 0.00000 3.12388 D112 -0.01101 0.00000 0.00000 0.00000 0.00000 -0.01101 D113 0.00115 -0.00000 -0.00000 -0.00000 -0.00000 0.00115 D114 -3.13882 -0.00000 -0.00000 -0.00000 -0.00000 -3.13882 D115 3.14000 0.00000 -0.00000 0.00000 0.00000 3.14000 D116 0.00003 0.00000 -0.00000 0.00000 0.00000 0.00003 D117 -0.00112 0.00000 -0.00000 0.00000 0.00000 -0.00112 D118 -3.13950 0.00000 -0.00000 0.00000 0.00000 -3.13950 D119 3.13380 0.00000 0.00000 0.00000 0.00000 3.13380 D120 -0.00457 0.00000 -0.00000 0.00000 0.00000 -0.00457 D121 0.00277 0.00000 0.00000 -0.00000 -0.00000 0.00277 D122 3.14114 0.00000 0.00000 -0.00000 0.00000 3.14114 D123 -3.14044 0.00000 0.00000 -0.00000 -0.00000 -3.14044 D124 -0.00207 0.00000 0.00000 -0.00000 0.00000 -0.00206 Item Value Threshold Converged? Maximum Force 0.000001 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000141 0.000006 NO RMS Displacement 0.000022 0.000004 NO Predicted change in Energy=-4.144854D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.754059 -1.556163 2.612420 2 9 0 -3.553493 -0.916305 1.743575 3 9 0 -6.941349 -0.984608 -1.483151 4 8 0 -0.784400 0.301681 -1.226894 5 7 0 -2.197461 2.004085 0.781201 6 7 0 1.567653 -1.039569 0.239325 7 7 0 -1.989662 2.741056 -0.329369 8 7 0 -3.821767 3.467843 0.764214 9 7 0 8.692209 0.789821 -1.727306 10 6 0 -1.505908 -0.181844 -0.120063 11 6 0 -0.868397 -1.541096 0.287586 12 6 0 -1.382541 0.832740 1.042179 13 6 0 -2.976646 -0.398246 -0.489566 14 6 0 -0.781964 -2.492246 -0.908664 15 6 0 0.496938 -1.353674 0.898270 16 6 0 -3.934258 -0.760058 0.455895 17 6 0 -3.422273 -0.242412 -1.802746 18 6 0 2.666610 -0.934884 1.068263 19 6 0 -5.270401 -0.963007 0.158369 20 6 0 -4.754792 -0.437321 -2.155090 21 6 0 -3.298905 2.440027 1.411363 22 6 0 2.412605 -1.177123 2.390778 23 6 0 -5.654080 -0.794289 -1.163501 24 6 0 3.971115 -0.574309 0.481718 25 6 0 -2.987387 3.607766 -0.294705 26 6 0 5.155681 -0.667667 1.224271 27 6 0 4.030128 -0.128811 -0.844950 28 6 0 6.372306 -0.315680 0.661875 29 6 0 5.242493 0.224168 -1.418386 30 6 0 6.417053 0.132578 -0.663768 31 6 0 7.677344 0.496659 -1.253056 32 1 0 -1.521977 -1.972921 1.052872 33 1 0 -0.337295 1.141078 1.123159 34 1 0 -1.711320 0.407166 1.990197 35 1 0 -0.120393 -2.072947 -1.667338 36 1 0 -1.770853 -2.649583 -1.345265 37 1 0 -0.384185 -3.457700 -0.588969 38 1 0 -1.022324 1.238072 -1.345006 39 1 0 -2.696944 0.030352 -2.560247 40 1 0 -5.980193 -1.239394 0.927749 41 1 0 -5.097986 -0.317341 -3.175445 42 1 0 -3.666283 1.987521 2.321977 43 1 0 3.091402 -1.146317 3.230069 44 1 0 -3.109523 4.364483 -1.056173 45 1 0 5.133586 -1.029498 2.246482 46 1 0 3.112413 -0.061418 -1.417186 47 1 0 7.287278 -0.391054 1.238464 48 1 0 5.285685 0.571205 -2.444648 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.440644 0.000000 3 F 8.736114 4.679102 0.000000 4 O 4.534179 4.239700 6.295096 0.000000 5 N 4.973953 3.360605 6.046822 2.987869 0.000000 6 N 2.561325 5.338923 8.681766 3.079108 4.871708 7 N 5.886275 4.485416 6.303252 2.865093 1.348952 8 N 7.042350 4.500208 5.882751 4.818163 2.186606 9 N 9.346181 12.841928 15.735831 9.502358 11.240639 10 C 3.802982 2.864469 5.660959 1.406928 2.463495 11 C 2.835039 3.117693 6.350271 2.386741 3.818163 12 C 3.568975 2.874743 6.370274 2.405928 1.450604 13 C 4.988111 2.363907 4.129153 2.416504 2.827219 14 C 3.953941 4.147208 6.367185 2.811994 5.007621 15 C 1.745114 4.160748 7.818919 2.983011 4.306743 16 C 5.221562 1.351856 3.585097 3.725678 3.280666 17 C 6.217828 3.612166 3.610664 2.754273 3.636440 18 C 2.535402 6.256683 9.941080 4.325079 5.690266 19 C 6.532100 2.337270 2.342460 4.862365 4.316771 20 C 7.370781 4.107570 2.352032 4.143873 4.595891 21 C 5.817095 3.382328 5.777000 4.225595 1.341763 22 C 1.715684 6.006766 10.126246 5.049283 5.827824 23 C 7.476783 3.588654 1.339948 4.991889 4.853965 24 C 3.981630 7.637341 11.095536 5.128512 6.692468 25 C 7.008278 4.994224 6.175445 4.080726 2.086468 26 C 4.700070 8.728185 12.400352 6.498647 7.836024 27 C 4.972260 8.051827 11.023294 4.848803 6.780596 28 C 6.075205 10.002615 13.501926 7.427450 8.878989 29 C 6.289914 9.416371 12.243829 6.030432 7.959849 30 C 6.756830 10.310540 13.430056 7.225415 8.933102 31 C 8.190718 11.709311 14.695349 8.464031 10.194229 32 H 2.790379 2.391771 6.064468 3.303812 4.043100 33 H 3.268649 3.868032 7.411135 2.535200 2.078926 34 H 3.212463 2.281666 6.430738 3.349624 2.061105 35 H 4.398643 4.975773 6.909692 2.504747 5.189580 36 H 4.820168 3.965222 5.433708 3.114010 5.134245 37 H 3.893628 4.684438 7.064853 3.834067 5.915778 38 H 5.159895 4.537344 6.324101 0.973337 2.547249 39 H 6.417394 4.489178 4.495026 2.347184 3.912847 40 H 6.949001 2.580471 2.607907 5.832124 4.985047 41 H 8.323491 5.190469 2.589806 4.773579 5.427440 42 H 5.672873 2.963019 5.834263 4.872555 2.128780 43 H 2.452068 6.813017 11.085878 6.081370 6.625259 44 H 7.964917 5.993532 6.593784 4.684197 3.127184 45 H 4.426233 8.702360 12.637889 6.989917 8.068080 46 H 4.902430 7.426678 10.096275 3.918317 6.106879 47 H 6.777034 10.865236 14.498736 8.468168 9.793164 48 H 7.115846 9.893683 12.363066 6.196894 8.273858 6 7 8 9 10 6 N 0.000000 7 N 5.222167 0.000000 8 N 7.045432 2.254052 0.000000 9 N 7.614040 10.948239 13.037603 0.000000 10 C 3.211173 2.970046 4.411957 10.369617 0.000000 11 C 2.487609 4.469306 5.834298 10.044808 1.555687 12 C 3.585214 2.427223 3.601507 10.448564 1.547711 13 C 4.646852 3.294695 4.151245 11.794307 1.531807 14 C 2.991463 5.401997 6.896491 10.059925 2.546358 15 C 1.295878 4.945412 6.474273 8.868522 2.534084 16 C 5.513262 4.081162 4.240620 12.907214 2.561824 17 C 5.450218 3.622747 4.529335 12.158613 2.550989 18 C 1.380508 6.094816 7.847005 6.862773 4.403305 19 C 6.838962 4.972043 4.700853 14.197981 3.854757 20 C 6.787433 4.591436 4.964190 13.509653 3.842115 21 C 6.096281 2.198837 1.322343 12.504449 3.526232 22 C 2.315516 6.490862 7.942847 7.762790 4.759165 23 C 7.360809 5.159690 5.023865 14.444490 4.321016 24 C 2.460051 6.868797 8.783382 5.387891 5.523943 25 C 6.529265 1.322060 1.355389 12.099840 4.072643 26 C 3.739301 8.067783 9.894881 4.831471 6.813225 27 C 2.840584 6.688785 8.785078 4.832953 5.583545 28 C 4.877217 8.958164 10.874035 3.508885 7.918055 29 C 4.224865 7.734646 9.871473 3.509407 6.884141 30 C 5.070126 8.808453 10.862622 2.596039 7.947816 31 C 6.474220 9.967022 12.046862 1.157933 9.277724 32 H 3.328485 4.934663 5.913905 10.940371 2.141026 33 H 3.027410 2.720310 4.205261 9.475256 2.159023 34 H 3.988766 3.302257 3.914686 11.054396 2.200528 35 H 2.748224 5.334693 7.093163 9.266121 2.808910 36 H 4.030967 5.489891 6.788155 11.020487 2.767860 37 H 3.216069 6.408551 7.849281 10.085543 3.494190 38 H 3.795489 2.055778 4.154223 9.732381 1.936621 39 H 5.212401 3.581198 4.912597 11.444798 2.723617 40 H 7.581810 5.774830 5.181083 15.048137 4.715459 41 H 7.524162 5.207266 5.610460 13.910154 4.717705 42 H 6.394904 3.226222 2.154565 13.059996 3.916239 43 H 3.358236 7.321098 8.669649 7.726140 5.769649 44 H 7.263475 2.101868 2.150597 12.349474 4.910904 45 H 4.092023 8.461250 10.130229 5.636019 7.099432 46 H 2.467203 5.921856 8.080659 5.652867 4.798533 47 H 5.842342 9.916141 11.769745 3.487706 8.899972 48 H 4.860254 7.881202 10.081319 3.488091 7.217792 11 12 13 14 15 11 C 0.000000 12 C 2.543394 0.000000 13 C 2.520870 2.530363 0.000000 14 C 1.530742 3.901540 3.062207 0.000000 15 C 1.507383 2.886791 3.860663 2.489367 0.000000 16 C 3.168257 3.064635 1.393494 3.847006 4.492614 17 C 3.546597 3.661975 1.395460 3.582229 4.887802 18 C 3.670589 4.418235 5.878873 4.269224 2.216249 19 C 4.441680 4.372789 2.449508 4.860371 5.827717 20 C 4.721128 4.817433 2.436658 4.643238 6.143564 21 C 4.797872 2.528263 3.431206 6.003735 5.391091 22 C 3.914188 4.501268 6.160119 4.777147 2.434857 23 C 5.056296 5.075262 2.789210 5.165802 6.511439 24 C 4.938951 5.563770 7.017533 5.310687 3.584805 25 C 5.598210 3.473263 4.010762 6.515442 6.178964 26 C 6.158716 6.710643 8.315321 6.567658 4.720251 27 C 5.222331 5.812300 7.020952 5.361540 4.125837 28 C 7.353197 7.848640 9.419953 7.641178 5.971034 29 C 6.585550 7.093364 8.294838 6.628182 5.511512 30 C 7.535518 8.014621 9.410297 7.666519 6.300529 31 C 8.919401 9.352143 10.718735 8.978421 7.720762 32 H 1.095126 2.809144 2.640981 2.159847 2.117401 33 H 2.859075 1.092781 3.454935 4.186535 2.640134 34 H 2.721236 1.089930 2.898097 4.204008 3.028079 35 H 2.159653 4.168635 3.514249 1.090446 2.735104 36 H 2.170109 4.239958 2.693450 1.092373 3.443212 37 H 2.162448 4.697365 4.011358 1.092032 2.723084 38 H 3.226891 2.448000 2.688621 3.763435 3.749346 39 H 3.731379 3.917774 2.132990 3.571888 4.906909 40 H 5.160551 5.044327 3.426020 5.653639 6.478207 41 H 5.601748 5.737209 3.423532 5.338216 6.998022 42 H 4.941463 2.861272 3.751301 6.230943 5.524757 43 H 4.949148 5.359076 7.156570 5.826113 3.494499 44 H 6.457879 4.456317 4.798154 7.242515 7.037310 45 H 6.334256 6.883182 8.582557 6.862092 4.839552 46 H 4.576302 5.201212 6.168514 4.618841 3.724509 47 H 8.291068 8.757966 10.408375 8.610333 6.866665 48 H 7.056887 7.529383 8.545659 6.968525 6.149175 16 17 18 19 20 16 C 0.000000 17 C 2.373088 0.000000 18 C 6.631517 6.767327 0.000000 19 C 1.383831 2.789410 7.989045 0.000000 20 C 2.755844 1.392028 8.106466 2.427816 0.000000 21 C 3.399578 4.188221 6.862588 4.127642 4.808152 22 C 6.648337 7.246043 1.368299 8.003630 8.519613 23 C 2.362499 2.386245 8.615940 1.386728 1.385422 24 C 7.907597 7.745393 1.475053 9.255337 9.116632 25 C 4.531870 4.157786 7.379772 5.129268 4.790353 26 C 9.122825 9.106315 2.508230 10.484587 10.473329 27 C 8.094573 7.514557 2.483811 9.391612 8.887433 28 C 10.318195 10.100173 3.778987 11.671554 11.478780 29 C 9.417769 8.685827 3.763243 10.696564 10.046194 30 C 10.449884 9.912125 4.266758 11.767446 11.285342 31 C 11.803777 11.137768 5.704848 13.105985 12.499760 32 H 2.765234 3.841919 4.315323 3.983811 4.806265 33 H 4.122827 4.471248 3.651860 5.449177 5.722984 34 H 2.942439 4.211381 4.670903 4.230842 5.211457 35 H 4.558219 3.777777 4.067688 5.575639 4.938707 36 H 3.390399 2.954817 5.334453 4.165608 3.801817 37 H 4.579523 4.587080 4.291663 5.536887 5.538739 38 H 3.964230 2.856766 4.914656 5.015081 4.170671 39 H 3.354520 1.083656 6.547173 3.873024 2.148862 40 H 2.153662 3.872020 8.653305 1.082655 3.413037 41 H 3.838866 2.167471 8.870139 3.400136 1.083191 42 H 3.332156 4.695263 7.086451 3.994999 5.206616 43 H 7.563408 8.280956 2.213268 8.910034 9.542818 44 H 5.406242 4.677464 8.121591 5.875939 5.193444 45 H 9.246869 9.498340 2.735529 10.611672 10.839950 46 H 7.324759 6.548552 2.671917 8.577110 7.910672 47 H 11.254841 11.133982 4.655673 12.617014 12.511188 48 H 9.756678 8.769410 4.633401 10.980003 10.095155 21 22 23 24 25 21 C 0.000000 22 C 6.831133 0.000000 23 C 4.757895 8.823314 0.000000 24 C 7.924875 2.537094 9.767267 0.000000 25 C 2.090771 7.698500 5.219593 8.155570 0.000000 26 C 9.009594 3.024029 11.071062 1.401178 9.321811 27 C 8.087311 3.766334 9.712272 1.400713 7.969335 28 C 10.084045 4.405725 12.173537 2.421789 10.193739 29 C 9.266768 4.947889 10.947032 2.421644 8.968964 30 C 10.199526 5.203956 12.116974 2.791852 10.032777 31 C 11.460971 6.617896 13.394082 4.229958 11.150512 32 H 4.770754 4.231338 4.834849 5.697051 5.925154 33 H 3.246762 3.813511 6.102677 4.681495 3.888171 34 H 2.643483 4.435898 5.189861 5.960609 4.134364 35 H 6.320464 4.866917 5.701798 4.858477 6.509552 36 H 5.986490 5.798920 4.307505 6.372976 6.460498 37 H 6.876052 4.679953 5.932591 5.331881 7.535519 38 H 3.771616 5.620319 5.061284 5.617480 3.252699 39 H 4.684290 7.216518 3.372771 7.354058 4.244399 40 H 4.578354 8.519589 2.162821 9.983477 5.826340 41 H 5.646111 9.387813 2.141177 9.782099 5.306577 42 H 1.081178 6.853655 4.882455 8.263133 3.151685 43 H 7.550204 1.079872 9.793408 2.941857 8.483926 44 H 3.134985 8.548964 5.753192 8.768820 1.080451 45 H 9.156524 2.728800 11.316229 2.161696 9.690822 46 H 7.440626 4.029282 8.800730 2.146220 7.206277 47 H 10.959571 5.070322 13.168553 3.406345 11.131483 48 H 9.594608 5.890041 11.098846 3.406452 9.071200 26 27 28 29 30 26 C 0.000000 27 C 2.416384 0.000000 28 C 1.385770 2.791278 0.000000 29 C 2.790438 1.386813 2.428044 0.000000 30 C 2.407517 2.408020 1.400095 1.399081 0.000000 31 C 3.721772 3.722895 2.455602 2.455623 1.438107 32 H 6.806187 6.150474 8.075829 7.529433 8.390957 33 H 5.783992 4.955851 6.881400 6.199533 7.059135 34 H 6.992683 6.425695 8.223864 7.746447 8.555078 35 H 6.178444 4.656481 7.118171 5.839457 6.972065 36 H 7.649012 6.344761 8.705558 7.579631 8.674483 37 H 6.462371 5.534725 7.555598 6.775218 7.691068 38 H 6.957067 5.257918 7.818073 6.346756 7.551856 39 H 8.744915 6.944140 9.630841 8.023470 9.309781 40 H 11.154483 10.226553 12.389841 11.558332 12.574058 41 H 11.163239 9.422803 12.095148 10.502665 11.794366 42 H 9.278040 8.587376 10.432350 9.821711 10.678443 43 H 2.917804 4.303754 4.248518 5.302221 5.278019 44 H 9.941658 8.438539 10.712642 9.328964 10.431618 45 H 1.084585 3.403793 2.134231 3.874893 3.386334 46 H 3.394079 1.083604 3.874795 2.149139 3.394984 47 H 2.149517 3.875360 1.084118 3.408592 2.156379 48 H 3.874619 2.150693 3.408488 1.084211 2.154976 31 32 33 34 35 31 C 0.000000 32 H 9.800185 0.000000 33 H 8.384278 3.332477 0.000000 34 H 9.933464 2.565003 1.782786 0.000000 35 H 8.220658 3.061696 4.261910 4.696761 0.000000 36 H 9.958703 2.504171 4.745241 4.524661 1.777711 37 H 9.003678 2.488932 4.907376 4.832243 1.774825 38 H 8.731688 4.038557 2.563301 3.505524 3.446770 39 H 10.466711 4.295146 4.513218 4.671186 3.443802 40 H 13.939086 4.519891 6.127572 4.697152 6.462704 41 H 12.944776 5.779918 6.577930 6.219186 5.489350 42 H 11.986718 4.679079 3.638103 2.535642 6.706368 43 H 6.620321 5.167855 4.628953 5.197762 5.929491 44 H 11.461036 6.865207 4.777560 5.186107 7.123828 45 H 4.587660 6.827244 5.991977 6.998744 6.634084 46 H 4.601846 5.588613 4.449700 5.924376 3.815739 47 H 2.673548 8.952079 7.777843 9.065154 8.133022 48 H 2.673103 8.065326 6.683704 8.285701 6.068067 36 37 38 39 40 36 H 0.000000 37 H 1.774228 0.000000 38 H 3.959060 4.798863 0.000000 39 H 3.084782 4.626154 2.395777 0.000000 40 H 4.987361 6.207787 5.990302 4.955613 0.000000 41 H 4.456312 6.226686 4.730838 2.502870 4.297054 42 H 6.208386 6.992583 4.582462 5.348480 4.208449 43 H 6.843611 5.657495 6.598436 8.271472 9.359657 44 H 7.146519 8.296523 3.770182 4.606208 6.601525 45 H 7.949629 6.661962 7.479030 9.249061 11.193712 46 H 5.527211 4.944378 4.334736 5.921456 9.463712 47 H 9.686400 8.461394 8.853127 10.690767 13.298196 48 H 7.834338 7.198823 6.437772 8.001766 11.898376 41 42 43 44 45 41 H 0.000000 42 H 6.130565 0.000000 43 H 10.429951 7.504124 0.000000 44 H 5.510424 4.167953 9.337680 0.000000 45 H 11.601272 9.302999 2.269715 10.389967 0.000000 46 H 8.400454 8.008134 4.772255 7.644045 4.294738 47 H 13.148490 11.261089 4.705559 11.660788 2.462134 48 H 10.447210 10.240332 6.321959 9.316456 4.959040 46 47 48 46 H 0.000000 47 H 4.958895 0.000000 48 H 2.485760 4.300887 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2893843 0.0618056 0.0598615 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3108.1289958685 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : TetraHydroFuran, Eps= 7.425700 Eps(inf)= 1.974025 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-44069.chk" B after Tr= -0.000000 0.000000 0.000000 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= 41270043. Iteration 1 A*A^-1 deviation from unit magnitude is 3.11D-15 for 3156. Iteration 1 A*A^-1 deviation from orthogonality is 2.34D-15 for 1445 731. Iteration 1 A^-1*A deviation from unit magnitude is 3.11D-15 for 1504. Iteration 1 A^-1*A deviation from orthogonality is 2.06D-15 for 2627 2171. Error on total polarization charges = 0.00945 SCF Done: E(RM062X) = -1794.88001253 A.U. after 3 cycles NFock= 3 Conv=0.71D-08 -V/T= 2.0070 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000749 -0.000003144 -0.000001542 2 9 0.000000466 -0.000002382 -0.000000366 3 9 -0.000000226 0.000001295 0.000000005 4 8 -0.000000317 0.000001573 0.000000780 5 7 -0.000000123 -0.000000673 0.000002799 6 7 -0.000000774 -0.000000512 -0.000001195 7 7 -0.000000634 0.000000419 0.000004133 8 7 -0.000000756 -0.000001658 0.000005434 9 7 -0.000000355 0.000002682 -0.000000347 10 6 -0.000000273 0.000000118 -0.000000161 11 6 0.000000507 -0.000000739 -0.000001482 12 6 0.000000049 -0.000001544 0.000001224 13 6 0.000000072 0.000000195 0.000000797 14 6 -0.000000014 0.000001297 -0.000002542 15 6 0.000000335 -0.000000710 -0.000002554 16 6 0.000000567 -0.000000761 -0.000000767 17 6 -0.000000315 0.000001930 0.000000431 18 6 0.000001043 -0.000000798 -0.000001115 19 6 -0.000000181 -0.000000617 -0.000000329 20 6 -0.000000025 0.000002331 0.000000209 21 6 -0.000000062 -0.000001794 0.000003784 22 6 0.000000179 -0.000002884 -0.000002015 23 6 -0.000000264 0.000000812 0.000000478 24 6 -0.000000041 -0.000000397 -0.000001331 25 6 0.000000999 -0.000000247 0.000004301 26 6 -0.000000055 -0.000001177 -0.000001562 27 6 0.000000035 0.000001274 -0.000000468 28 6 0.000000528 -0.000000157 -0.000001912 29 6 -0.000000251 0.000002221 -0.000000605 30 6 -0.000000307 0.000001028 -0.000000389 31 6 -0.000000181 0.000002265 -0.000000567 32 1 0.000000222 -0.000001473 -0.000002076 33 1 0.000000037 -0.000001449 0.000001518 34 1 0.000000302 -0.000002500 0.000000914 35 1 -0.000000174 0.000001931 -0.000002442 36 1 -0.000000079 0.000001416 -0.000002902 37 1 0.000000196 0.000000615 -0.000004102 38 1 -0.000000247 0.000001489 0.000001717 39 1 -0.000000575 0.000002877 0.000000506 40 1 0.000000257 -0.000001601 -0.000000438 41 1 -0.000000490 0.000003464 0.000000598 42 1 0.000000292 -0.000003224 0.000003262 43 1 0.000000646 -0.000003828 -0.000001682 44 1 -0.000000652 0.000001099 0.000005992 45 1 0.000000462 -0.000002412 -0.000001972 46 1 -0.000000317 0.000001995 -0.000000473 47 1 0.000000158 -0.000001019 -0.000001612 48 1 -0.000000411 0.000003374 0.000000065 ------------------------------------------------------------------- Cartesian Forces: Max 0.000005992 RMS 0.000001656 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000865 RMS 0.000000149 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 20 DE= 1.36D-12 DEPred=-4.14D-11 R=-3.29D-02 Trust test=-3.29D-02 RLast= 6.85D-05 DXMaxT set to 5.00D-02 ITU= -1 0 0 0 0 0 -1 0 0 0 0 0 -1 1 1 0 1 0 0 0 Eigenvalues --- 0.00207 0.00240 0.00424 0.00518 0.00561 Eigenvalues --- 0.00872 0.00933 0.01236 0.01399 0.01487 Eigenvalues --- 0.01550 0.01799 0.01883 0.02080 0.02098 Eigenvalues --- 0.02142 0.02148 0.02163 0.02182 0.02188 Eigenvalues --- 0.02192 0.02200 0.02209 0.02212 0.02236 Eigenvalues --- 0.02255 0.02261 0.02274 0.02281 0.02301 Eigenvalues --- 0.02432 0.02496 0.02509 0.02801 0.04004 Eigenvalues --- 0.04877 0.05067 0.05175 0.05586 0.05640 Eigenvalues --- 0.05720 0.05838 0.06242 0.06554 0.06978 Eigenvalues --- 0.07683 0.08280 0.08459 0.09288 0.12417 Eigenvalues --- 0.14805 0.15273 0.15799 0.15929 0.15995 Eigenvalues --- 0.16000 0.16001 0.16003 0.16006 0.16010 Eigenvalues --- 0.16028 0.16073 0.16190 0.16267 0.17207 Eigenvalues --- 0.17404 0.19323 0.20466 0.21765 0.22001 Eigenvalues --- 0.22555 0.22738 0.23495 0.23952 0.24088 Eigenvalues --- 0.24151 0.24479 0.24899 0.24975 0.25029 Eigenvalues --- 0.25236 0.25449 0.25962 0.26254 0.27511 Eigenvalues --- 0.28379 0.28866 0.29457 0.30433 0.31562 Eigenvalues --- 0.32336 0.32901 0.33717 0.34055 0.34525 Eigenvalues --- 0.34563 0.34573 0.34724 0.34887 0.35238 Eigenvalues --- 0.35476 0.35480 0.35553 0.35557 0.35631 Eigenvalues --- 0.35635 0.35724 0.35930 0.36107 0.36281 Eigenvalues --- 0.37038 0.39938 0.40376 0.41927 0.42620 Eigenvalues --- 0.43177 0.43735 0.44485 0.45858 0.46506 Eigenvalues --- 0.46696 0.47212 0.47298 0.47557 0.47608 Eigenvalues --- 0.48047 0.49159 0.49425 0.51639 0.52430 Eigenvalues --- 0.52964 0.53491 0.54866 0.56733 0.61925 Eigenvalues --- 0.64087 0.65915 1.30097 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 20 19 18 17 16 15 14 13 12 11 RFO step: Lambda=-2.34826012D-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: 0.43389 0.56611 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00001136 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29779 0.00000 -0.00000 0.00000 0.00000 3.29779 R2 3.24217 -0.00000 0.00000 -0.00000 -0.00000 3.24217 R3 2.55464 0.00000 -0.00000 0.00000 0.00000 2.55464 R4 2.53213 0.00000 0.00000 -0.00000 -0.00000 2.53213 R5 2.65871 -0.00000 0.00000 -0.00000 -0.00000 2.65871 R6 1.83934 -0.00000 0.00000 -0.00000 -0.00000 1.83934 R7 2.54915 -0.00000 0.00000 -0.00000 -0.00000 2.54915 R8 2.74124 0.00000 -0.00000 -0.00000 -0.00000 2.74124 R9 2.53557 0.00000 -0.00000 0.00000 0.00000 2.53557 R10 2.44885 -0.00000 0.00000 -0.00000 -0.00000 2.44885 R11 2.60878 0.00000 -0.00000 0.00000 0.00000 2.60878 R12 2.49833 -0.00000 0.00000 -0.00000 -0.00000 2.49833 R13 2.49887 -0.00000 0.00000 -0.00000 -0.00000 2.49887 R14 2.56131 0.00000 -0.00000 0.00000 0.00000 2.56131 R15 2.18818 -0.00000 -0.00000 0.00000 0.00000 2.18818 R16 2.93982 0.00000 -0.00000 0.00000 0.00000 2.93982 R17 2.92475 0.00000 -0.00000 -0.00000 -0.00000 2.92475 R18 2.89469 -0.00000 0.00000 -0.00000 -0.00000 2.89469 R19 2.89268 -0.00000 0.00000 -0.00000 -0.00000 2.89268 R20 2.84854 -0.00000 0.00000 -0.00000 -0.00000 2.84854 R21 2.06949 0.00000 0.00000 -0.00000 0.00000 2.06949 R22 2.06506 -0.00000 -0.00000 -0.00000 -0.00000 2.06506 R23 2.05967 -0.00000 -0.00000 -0.00000 -0.00000 2.05967 R24 2.63332 -0.00000 0.00000 -0.00000 -0.00000 2.63332 R25 2.63704 0.00000 -0.00000 0.00000 0.00000 2.63704 R26 2.06065 -0.00000 0.00000 -0.00000 -0.00000 2.06065 R27 2.06428 0.00000 -0.00000 0.00000 0.00000 2.06428 R28 2.06364 0.00000 -0.00000 0.00000 0.00000 2.06364 R29 2.61506 0.00000 0.00000 0.00000 0.00000 2.61506 R30 2.63055 -0.00000 0.00000 -0.00000 -0.00000 2.63055 R31 2.04781 -0.00000 0.00000 -0.00000 -0.00000 2.04781 R32 2.58571 -0.00000 0.00000 -0.00000 -0.00000 2.58571 R33 2.78745 -0.00000 0.00000 -0.00000 -0.00000 2.78745 R34 2.62054 -0.00000 -0.00000 -0.00000 -0.00000 2.62054 R35 2.04592 -0.00000 0.00000 -0.00000 -0.00000 2.04592 R36 2.61807 0.00000 -0.00000 0.00000 0.00000 2.61807 R37 2.04693 -0.00000 0.00000 -0.00000 -0.00000 2.04693 R38 2.04313 0.00000 -0.00000 0.00000 0.00000 2.04313 R39 2.04066 0.00000 -0.00000 0.00000 0.00000 2.04066 R40 2.64784 -0.00000 0.00000 -0.00000 -0.00000 2.64784 R41 2.64696 -0.00000 0.00000 -0.00000 -0.00000 2.64696 R42 2.04176 0.00000 -0.00000 0.00000 0.00000 2.04176 R43 2.61873 0.00000 -0.00000 0.00000 0.00000 2.61873 R44 2.04957 0.00000 0.00000 -0.00000 -0.00000 2.04957 R45 2.62070 0.00000 -0.00000 0.00000 0.00000 2.62070 R46 2.04771 0.00000 -0.00000 0.00000 0.00000 2.04771 R47 2.64580 -0.00000 0.00000 -0.00000 -0.00000 2.64580 R48 2.04869 -0.00000 0.00000 -0.00000 -0.00000 2.04869 R49 2.64388 -0.00000 -0.00000 0.00000 0.00000 2.64388 R50 2.04886 -0.00000 0.00000 -0.00000 -0.00000 2.04886 R51 2.71763 0.00000 -0.00000 0.00000 0.00000 2.71763 A1 1.56070 0.00000 0.00000 -0.00000 -0.00000 1.56070 A2 1.87626 0.00000 -0.00000 0.00000 0.00000 1.87626 A3 2.09755 -0.00000 0.00000 -0.00000 -0.00000 2.09755 A4 1.91305 0.00000 0.00000 0.00000 0.00000 1.91305 A5 2.26402 0.00000 -0.00000 0.00000 -0.00000 2.26402 A6 1.95065 0.00000 -0.00000 0.00000 0.00000 1.95065 A7 1.79294 0.00000 -0.00000 0.00000 -0.00000 1.79294 A8 1.79177 -0.00000 -0.00000 0.00000 -0.00000 1.79177 A9 1.87158 -0.00000 0.00000 0.00000 0.00000 1.87158 A10 1.90138 -0.00000 0.00000 -0.00000 -0.00000 1.90138 A11 1.92961 0.00000 -0.00000 0.00000 0.00000 1.92961 A12 1.92125 0.00000 0.00000 -0.00000 0.00000 1.92125 A13 1.91053 -0.00000 0.00000 -0.00000 -0.00000 1.91053 A14 1.92867 -0.00000 -0.00000 0.00000 -0.00000 1.92867 A15 1.94042 -0.00000 -0.00000 0.00000 0.00000 1.94042 A16 1.94841 0.00000 0.00000 -0.00000 0.00000 1.94841 A17 1.85779 0.00000 0.00000 -0.00000 -0.00000 1.85779 A18 1.92060 -0.00000 0.00000 -0.00000 0.00000 1.92060 A19 1.91218 -0.00000 -0.00000 -0.00000 -0.00000 1.91218 A20 1.88230 -0.00000 -0.00000 0.00000 0.00000 1.88230 A21 1.92779 -0.00000 -0.00000 -0.00000 -0.00000 1.92779 A22 1.89952 0.00000 0.00000 -0.00000 0.00000 1.89952 A23 1.87792 0.00000 -0.00000 0.00000 0.00000 1.87792 A24 1.89321 0.00000 0.00000 -0.00000 -0.00000 1.89321 A25 1.95321 0.00000 -0.00000 0.00000 0.00000 1.95321 A26 1.91160 -0.00000 0.00000 0.00000 0.00000 1.91160 A27 2.13273 -0.00000 -0.00000 0.00000 0.00000 2.13273 A28 2.11511 0.00000 -0.00000 0.00000 0.00000 2.11511 A29 2.03535 -0.00000 0.00000 -0.00000 -0.00000 2.03535 A30 1.91670 0.00000 -0.00000 0.00000 0.00000 1.91670 A31 1.92914 0.00000 -0.00000 0.00000 0.00000 1.92914 A32 1.91891 0.00000 0.00000 -0.00000 -0.00000 1.91891 A33 1.90343 -0.00000 0.00000 -0.00000 -0.00000 1.90342 A34 1.89931 -0.00000 0.00000 -0.00000 -0.00000 1.89931 A35 1.89591 -0.00000 0.00000 -0.00000 -0.00000 1.89591 A36 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Maximum Force 0.000001 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000063 0.000006 NO RMS Displacement 0.000011 0.000004 NO Predicted change in Energy=-2.618391D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.754063 -1.556165 2.612424 2 9 0 -3.553494 -0.916300 1.743576 3 9 0 -6.941346 -0.984610 -1.483154 4 8 0 -0.784397 0.301685 -1.226890 5 7 0 -2.197464 2.004088 0.781200 6 7 0 1.567653 -1.039565 0.239329 7 7 0 -1.989662 2.741058 -0.329369 8 7 0 -3.821782 3.467833 0.764198 9 7 0 8.692209 0.789820 -1.727311 10 6 0 -1.505907 -0.181841 -0.120060 11 6 0 -0.868397 -1.541092 0.287592 12 6 0 -1.382543 0.832745 1.042181 13 6 0 -2.976644 -0.398243 -0.489565 14 6 0 -0.781965 -2.492245 -0.908655 15 6 0 0.496939 -1.353669 0.898275 16 6 0 -3.934257 -0.760055 0.455895 17 6 0 -3.422269 -0.242413 -1.802746 18 6 0 2.666613 -0.934884 1.068265 19 6 0 -5.270400 -0.963006 0.158368 20 6 0 -4.754788 -0.437324 -2.155090 21 6 0 -3.298917 2.440023 1.411353 22 6 0 2.412610 -1.177128 2.390779 23 6 0 -5.654077 -0.794291 -1.163502 24 6 0 3.971117 -0.574309 0.481718 25 6 0 -2.987392 3.607761 -0.294715 26 6 0 5.155686 -0.667685 1.224264 27 6 0 4.030126 -0.128794 -0.844943 28 6 0 6.372310 -0.315699 0.661866 29 6 0 5.242490 0.224186 -1.418381 30 6 0 6.417053 0.132577 -0.663770 31 6 0 7.677344 0.496658 -1.253060 32 1 0 -1.521976 -1.972915 1.052880 33 1 0 -0.337297 1.141085 1.123161 34 1 0 -1.711321 0.407172 1.990200 35 1 0 -0.120396 -2.072948 -1.667332 36 1 0 -1.770855 -2.649584 -1.345254 37 1 0 -0.384184 -3.457697 -0.588959 38 1 0 -1.022321 1.238075 -1.345003 39 1 0 -2.696941 0.030351 -2.560246 40 1 0 -5.980193 -1.239392 0.927748 41 1 0 -5.097980 -0.317345 -3.175447 42 1 0 -3.666297 1.987516 2.321965 43 1 0 3.091408 -1.146326 3.230069 44 1 0 -3.109529 4.364476 -1.056186 45 1 0 5.133594 -1.029531 2.246470 46 1 0 3.112408 -0.061387 -1.417173 47 1 0 7.287286 -0.391086 1.238450 48 1 0 5.285679 0.571237 -2.444638 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.440650 0.000000 3 F 8.736118 4.679102 0.000000 4 O 4.534181 4.239699 6.295097 0.000000 5 N 4.973962 3.360602 6.046820 2.987869 0.000000 6 N 2.561325 5.338923 8.681764 3.079105 4.871709 7 N 5.886281 4.485414 6.303253 2.865092 1.348952 8 N 7.042361 4.500198 5.882731 4.818156 2.186606 9 N 9.346181 12.841928 15.735827 9.502355 11.240643 10 C 3.802986 2.864468 5.660959 1.406928 2.463494 11 C 2.835039 3.117691 6.350270 2.386742 3.818163 12 C 3.568983 2.874742 6.370274 2.405928 1.450604 13 C 4.988115 2.363907 4.129154 2.416504 2.827217 14 C 3.953938 4.147204 6.367180 2.811996 5.007620 15 C 1.745115 4.160749 7.818919 2.983009 4.306745 16 C 5.221567 1.351856 3.585097 3.725677 3.280664 17 C 6.217831 3.612165 3.610664 2.754273 3.636439 18 C 2.535402 6.256685 9.941080 4.325079 5.690273 19 C 6.532104 2.337270 2.342461 4.862366 4.316769 20 C 7.370783 4.107569 2.352033 4.143874 4.595889 21 C 5.817107 3.382319 5.776987 4.225591 1.341764 22 C 1.715684 6.006771 10.126248 5.049284 5.827835 23 C 7.476787 3.588654 1.339948 4.991889 4.853963 24 C 3.981630 7.637343 11.095535 5.128511 6.692474 25 C 7.008286 4.994219 6.175436 4.080720 2.086467 26 C 4.700071 8.728190 12.400352 6.498648 7.836038 27 C 4.972259 8.051825 11.023290 4.848797 6.780590 28 C 6.075206 10.002620 13.501925 7.427451 8.879002 29 C 6.289913 9.416369 12.243824 6.030426 7.959844 30 C 6.756830 10.310541 13.430053 7.225413 8.933107 31 C 8.190718 11.709312 14.695346 8.464028 10.194233 32 H 2.790379 2.391769 6.064469 3.303812 4.043098 33 H 3.268658 3.868032 7.411135 2.535199 2.078926 34 H 3.212472 2.281666 6.430739 3.349624 2.061105 35 H 4.398643 4.975769 6.909685 2.504749 5.189580 36 H 4.820166 3.965217 5.433703 3.114016 5.134244 37 H 3.893622 4.684436 7.064850 3.834068 5.915777 38 H 5.159898 4.537344 6.324102 0.973337 2.547249 39 H 6.417397 4.489178 4.495025 2.347186 3.912848 40 H 6.949006 2.580471 2.607906 5.832124 4.985045 41 H 8.323493 5.190469 2.589806 4.773580 5.427439 42 H 5.672885 2.963006 5.834245 4.872550 2.128780 43 H 2.452067 6.813024 11.085882 6.081372 6.625273 44 H 7.964925 5.993527 6.593774 4.684192 3.127184 45 H 4.426234 8.702368 12.637891 6.989920 8.068102 46 H 4.902429 7.426672 10.096270 3.918306 6.106863 47 H 6.777035 10.865243 14.498736 8.468170 9.793182 48 H 7.115846 9.893679 12.363060 6.196886 8.273846 6 7 8 9 10 6 N 0.000000 7 N 5.222166 0.000000 8 N 7.045433 2.254052 0.000000 9 N 7.614040 10.948239 13.037612 0.000000 10 C 3.211172 2.970045 4.411950 10.369616 0.000000 11 C 2.487609 4.469305 5.834292 10.044807 1.555687 12 C 3.585216 2.427222 3.601506 10.448567 1.547711 13 C 4.646850 3.294694 4.151232 11.794305 1.531806 14 C 2.991463 5.401997 6.896481 10.059926 2.546359 15 C 1.295878 4.945411 6.474273 8.868522 2.534084 16 C 5.513261 4.081162 4.240606 12.907212 2.561823 17 C 5.450215 3.622748 4.529319 12.158609 2.550989 18 C 1.380509 6.094820 7.847014 6.862773 4.403307 19 C 6.838961 4.972044 4.700835 14.197979 3.854756 20 C 6.787430 4.591437 4.964171 13.509648 3.842115 21 C 6.096283 2.198837 1.322343 12.504458 3.526227 22 C 2.315516 6.490870 7.942863 7.762790 4.759168 23 C 7.360807 5.159691 5.023846 14.444487 4.321016 24 C 2.460051 6.868800 8.783392 5.387891 5.523944 25 C 6.529263 1.322059 1.355389 12.099843 4.072638 26 C 3.739301 8.067795 9.894903 4.831470 6.813228 27 C 2.840585 6.688775 8.785073 4.832953 5.583541 28 C 4.877217 8.958174 10.874056 3.508884 7.918057 29 C 4.224866 7.734637 9.871470 3.509408 6.884138 30 C 5.070126 8.808454 10.862631 2.596039 7.947816 31 C 6.474220 9.967022 12.046871 1.157933 9.277723 32 H 3.328486 4.934661 5.913897 10.940371 2.141026 33 H 3.027413 2.720307 4.205264 9.475260 2.159023 34 H 3.988768 3.302257 3.914686 11.054399 2.200529 35 H 2.748226 5.334693 7.093154 9.266124 2.808910 36 H 4.030968 5.489893 6.788142 11.020488 2.767861 37 H 3.216069 6.408550 7.849272 10.085542 3.494190 38 H 3.795486 2.055777 4.154218 9.732378 1.936621 39 H 5.212399 3.581199 4.912583 11.444793 2.723618 40 H 7.581809 5.774831 5.181067 15.048136 4.715459 41 H 7.524158 5.207267 5.610441 13.910148 4.717704 42 H 6.394906 3.226222 2.154566 13.060007 3.916233 43 H 3.358237 7.321109 8.669670 7.726140 5.769654 44 H 7.263473 2.101868 2.150597 12.349477 4.910899 45 H 4.092022 8.461268 10.130260 5.636019 7.099438 46 H 2.467205 5.921835 8.080641 5.652868 4.798525 47 H 5.842342 9.916156 11.769773 3.487704 8.899976 48 H 4.860255 7.881185 10.081306 3.488091 7.217786 11 12 13 14 15 11 C 0.000000 12 C 2.543394 0.000000 13 C 2.520869 2.530363 0.000000 14 C 1.530742 3.901540 3.062204 0.000000 15 C 1.507383 2.886793 3.860663 2.489366 0.000000 16 C 3.168256 3.064635 1.393494 3.847002 4.492614 17 C 3.546596 3.661975 1.395460 3.582227 4.887801 18 C 3.670589 4.418241 5.878874 4.269224 2.216249 19 C 4.441679 4.372788 2.449508 4.860366 5.827717 20 C 4.721127 4.817433 2.436658 4.643235 6.143563 21 C 4.797868 2.528263 3.431195 6.003728 5.391092 22 C 3.914188 4.501277 6.160121 4.777144 2.434857 23 C 5.056295 5.075262 2.789210 5.165798 6.511438 24 C 4.938951 5.563775 7.017532 5.310687 3.584805 25 C 5.598206 3.473261 4.010755 6.515436 6.178963 26 C 6.158715 6.710655 8.315323 6.567653 4.720251 27 C 5.222331 5.812296 7.020948 5.361546 4.125838 28 C 7.353197 7.848650 9.419954 7.641174 5.971034 29 C 6.585551 7.093361 8.294834 6.628187 5.511512 30 C 7.535518 8.014624 9.410295 7.666519 6.300528 31 C 8.919401 9.352146 10.718732 8.978422 7.720762 32 H 1.095126 2.809143 2.640981 2.159847 2.117401 33 H 2.859076 1.092781 3.454934 4.186537 2.640137 34 H 2.721236 1.089930 2.898097 4.204008 3.028082 35 H 2.159653 4.168636 3.514245 1.090446 2.735105 36 H 2.170109 4.239959 2.693449 1.092373 3.443212 37 H 2.162448 4.697365 4.011357 1.092032 2.723082 38 H 3.226891 2.448000 2.688622 3.763437 3.749345 39 H 3.731379 3.917775 2.132991 3.571887 4.906908 40 H 5.160551 5.044327 3.426020 5.653635 6.478207 41 H 5.601747 5.737209 3.423532 5.338213 6.998021 42 H 4.941457 2.861272 3.751289 6.230934 5.524758 43 H 4.949148 5.359087 7.156574 5.826109 3.494499 44 H 6.457875 4.456315 4.798147 7.242509 7.037309 45 H 6.334255 6.883198 8.582561 6.862082 4.839552 46 H 4.576304 5.201200 6.168507 4.618853 3.724509 47 H 8.291067 8.757980 10.408378 8.610327 6.866665 48 H 7.056888 7.529375 8.545653 6.968534 6.149176 16 17 18 19 20 16 C 0.000000 17 C 2.373087 0.000000 18 C 6.631519 6.767326 0.000000 19 C 1.383831 2.789410 7.989047 0.000000 20 C 2.755843 1.392028 8.106465 2.427815 0.000000 21 C 3.399567 4.188210 6.862597 4.127629 4.808139 22 C 6.648341 7.246044 1.368299 8.003633 8.519614 23 C 2.362499 2.386245 8.615940 1.386728 1.385422 24 C 7.907598 7.745391 1.475053 9.255337 9.116630 25 C 4.531863 4.157777 7.379777 5.129260 4.790344 26 C 9.122828 9.106315 2.508230 10.484590 10.473328 27 C 8.094570 7.514552 2.483811 9.391609 8.887429 28 C 10.318198 10.100172 3.778987 11.671556 11.478778 29 C 9.417766 8.685822 3.763243 10.696560 10.046188 30 C 10.449883 9.912121 4.266758 11.767445 11.285338 31 C 11.803776 11.137764 5.704848 13.105984 12.499755 32 H 2.765234 3.841920 4.315324 3.983811 4.806265 33 H 4.122826 4.471247 3.651867 5.449177 5.722983 34 H 2.942440 4.211382 4.670908 4.230843 5.211458 35 H 4.558214 3.777772 4.067689 5.575633 4.938700 36 H 3.390393 2.954817 5.334453 4.165602 3.801814 37 H 4.579521 4.587079 4.291659 5.536884 5.538736 38 H 3.964231 2.856768 4.914656 5.015083 4.170673 39 H 3.354520 1.083656 6.547173 3.873024 2.148862 40 H 2.153663 3.872019 8.653307 1.082655 3.413037 41 H 3.838865 2.167470 8.870137 3.400136 1.083191 42 H 3.332141 4.695250 7.086461 3.994981 5.206600 43 H 7.563413 8.280959 2.213268 8.910038 9.542820 44 H 5.406235 4.677455 8.121596 5.875931 5.193433 45 H 9.246875 9.498342 2.735529 10.611676 10.839951 46 H 7.324753 6.548545 2.671916 8.577104 7.910665 47 H 11.254845 11.133981 4.655674 12.617017 12.511186 48 H 9.756672 8.769403 4.633400 10.979998 10.095148 21 22 23 24 25 21 C 0.000000 22 C 6.831149 0.000000 23 C 4.757882 8.823317 0.000000 24 C 7.924885 2.537094 9.767266 0.000000 25 C 2.090772 7.698510 5.219584 8.155575 0.000000 26 C 9.009615 3.024030 11.071063 1.401178 9.321827 27 C 8.087308 3.766333 9.712268 1.400713 7.969326 28 C 10.084065 4.405727 12.173537 2.421789 10.193754 29 C 9.266766 4.947889 10.947028 2.421644 8.968956 30 C 10.199535 5.203957 12.116971 2.791852 10.032781 31 C 11.460980 6.617896 13.394079 4.229958 11.150515 32 H 4.770748 4.231337 4.834849 5.697051 5.925149 33 H 3.246765 3.813523 6.102676 4.681501 3.888170 34 H 2.643484 4.435908 5.189862 5.960614 4.134363 35 H 6.320458 4.866917 5.701792 4.858478 6.509546 36 H 5.986481 5.798918 4.307501 6.372976 6.460492 37 H 6.876046 4.679946 5.932588 5.331878 7.535514 38 H 3.771613 5.620322 5.061286 5.617479 3.252695 39 H 4.684281 7.216520 3.372771 7.354057 4.244391 40 H 4.578342 8.519594 2.162821 9.983478 5.826333 41 H 5.646099 9.387814 2.141177 9.782096 5.306567 42 H 1.081178 6.853672 4.882438 8.263144 3.151685 43 H 7.550224 1.079872 9.793411 2.941857 8.483941 44 H 3.134986 8.548974 5.753183 8.768825 1.080451 45 H 9.156553 2.728803 11.316231 2.161696 9.690847 46 H 7.440611 4.029280 8.800725 2.146220 7.206256 47 H 10.959596 5.070324 13.168554 3.406345 11.131504 48 H 9.594598 5.890040 11.098840 3.406452 9.071183 26 27 28 29 30 26 C 0.000000 27 C 2.416383 0.000000 28 C 1.385770 2.791278 0.000000 29 C 2.790438 1.386813 2.428044 0.000000 30 C 2.407517 2.408020 1.400094 1.399082 0.000000 31 C 3.721772 3.722895 2.455602 2.455624 1.438107 32 H 6.806186 6.150475 8.075829 7.529434 8.390957 33 H 5.784007 4.955846 6.881413 6.199529 7.059140 34 H 6.992694 6.425692 8.223874 7.746444 8.555082 35 H 6.178441 4.656489 7.118169 5.839464 6.972067 36 H 7.649007 6.344767 8.705555 7.579637 8.674484 37 H 6.462361 5.534732 7.555590 6.775224 7.691066 38 H 6.957070 5.257909 7.818076 6.346748 7.551853 39 H 8.744914 6.944135 9.630839 8.023464 9.309777 40 H 11.154487 10.226551 12.389844 11.558330 12.574058 41 H 11.163237 9.422798 12.095145 10.502659 11.794360 42 H 9.278062 8.587375 10.432371 9.821711 10.678453 43 H 2.917807 4.303753 4.248521 5.302221 5.278020 44 H 9.941674 8.438529 10.712656 9.328955 10.431621 45 H 1.084585 3.403792 2.134231 3.874893 3.386334 46 H 3.394079 1.083604 3.874795 2.149139 3.394984 47 H 2.149517 3.875359 1.084118 3.408592 2.156378 48 H 3.874619 2.150693 3.408488 1.084211 2.154975 31 32 33 34 35 31 C 0.000000 32 H 9.800185 0.000000 33 H 8.384282 3.332476 0.000000 34 H 9.933467 2.565002 1.782786 0.000000 35 H 8.220660 3.061696 4.261913 4.696762 0.000000 36 H 9.958705 2.504170 4.745243 4.524661 1.777711 37 H 9.003677 2.488932 4.907377 4.832242 1.774825 38 H 8.731685 4.038558 2.563299 3.505524 3.446772 39 H 10.466707 4.295148 4.513218 4.671188 3.443798 40 H 13.939085 4.519891 6.127571 4.697153 6.462698 41 H 12.944770 5.779918 6.577929 6.219187 5.489343 42 H 11.986728 4.679071 3.638106 2.535643 6.706360 43 H 6.620321 5.167854 4.628966 5.197773 5.929490 44 H 11.461038 6.865202 4.777559 5.186107 7.123822 45 H 4.587660 6.827242 5.991998 6.998761 6.634077 46 H 4.601846 5.588615 4.449686 5.924365 3.815754 47 H 2.673547 8.952078 7.777860 9.065168 8.133018 48 H 2.673103 8.065328 6.683695 8.285694 6.068078 36 37 38 39 40 36 H 0.000000 37 H 1.774228 0.000000 38 H 3.959065 4.798864 0.000000 39 H 3.084784 4.626153 2.395780 0.000000 40 H 4.987355 6.207784 5.990303 4.955613 0.000000 41 H 4.456310 6.226684 4.730840 2.502869 4.297054 42 H 6.208373 6.992574 4.582459 5.348471 4.208431 43 H 6.843608 5.657487 6.598441 8.271475 9.359663 44 H 7.146513 8.296517 3.770177 4.606199 6.601518 45 H 7.949620 6.661946 7.479037 9.249061 11.193718 46 H 5.527223 4.944393 4.334719 5.921449 9.463707 47 H 9.686395 8.461381 8.853132 10.690766 13.298201 48 H 7.834348 7.198834 6.437759 8.001759 11.898371 41 42 43 44 45 41 H 0.000000 42 H 6.130550 0.000000 43 H 10.429953 7.504145 0.000000 44 H 5.510414 4.167953 9.337694 0.000000 45 H 11.601271 9.303029 2.269721 10.389991 0.000000 46 H 8.400447 8.008121 4.772253 7.644022 4.294738 47 H 13.148487 11.261116 4.705563 11.660809 2.462134 48 H 10.447202 10.240324 6.321958 9.316436 4.959040 46 47 48 46 H 0.000000 47 H 4.958895 0.000000 48 H 2.485760 4.300887 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2893845 0.0618056 0.0598614 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3108.1292532165 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : TetraHydroFuran, Eps= 7.425700 Eps(inf)= 1.974025 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-44069.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= 41270043. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 2974. Iteration 1 A*A^-1 deviation from orthogonality is 3.22D-15 for 2451 940. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 2974. Iteration 1 A^-1*A deviation from orthogonality is 2.51D-15 for 3355 2947. Error on total polarization charges = 0.00945 SCF Done: E(RM062X) = -1794.88001253 A.U. after 3 cycles NFock= 3 Conv=0.96D-08 -V/T= 2.0070 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000584 -0.000003163 -0.000001660 2 9 0.000000411 -0.000002416 -0.000000276 3 9 -0.000000212 0.000001268 0.000000016 4 8 -0.000000238 0.000001353 0.000000606 5 7 0.000000144 -0.000001063 0.000003192 6 7 -0.000000280 -0.000000342 -0.000001183 7 7 -0.000000497 0.000000461 0.000003806 8 7 -0.000000067 -0.000001371 0.000005297 9 7 -0.000000467 0.000002667 -0.000000300 10 6 -0.000000035 -0.000000015 -0.000000024 11 6 0.000000262 -0.000000482 -0.000001613 12 6 0.000000137 -0.000001586 0.000001289 13 6 -0.000000022 0.000000255 0.000000400 14 6 -0.000000012 0.000001118 -0.000002670 15 6 0.000000424 -0.000000932 -0.000002212 16 6 0.000000334 -0.000000849 -0.000000442 17 6 -0.000000351 0.000001924 0.000000308 18 6 0.000000646 -0.000001028 -0.000001206 19 6 -0.000000178 -0.000000616 -0.000000408 20 6 -0.000000217 0.000002274 0.000000276 21 6 -0.000000311 -0.000001729 0.000003416 22 6 0.000000364 -0.000002741 -0.000001934 23 6 -0.000000105 0.000000933 0.000000399 24 6 0.000000072 -0.000000393 -0.000001232 25 6 -0.000000004 -0.000000064 0.000004696 26 6 0.000000098 -0.000001036 -0.000001615 27 6 -0.000000046 0.000001274 -0.000000701 28 6 0.000000148 -0.000000261 -0.000001457 29 6 -0.000000355 0.000002054 -0.000000540 30 6 -0.000000265 0.000001148 -0.000000590 31 6 0.000000063 0.000002301 -0.000000715 32 1 0.000000250 -0.000001458 -0.000002014 33 1 0.000000112 -0.000001420 0.000001552 34 1 0.000000263 -0.000002562 0.000000951 35 1 -0.000000129 0.000001996 -0.000002438 36 1 -0.000000062 0.000001446 -0.000002859 37 1 0.000000192 0.000000641 -0.000004101 38 1 -0.000000342 0.000001535 0.000001802 39 1 -0.000000449 0.000002921 0.000000564 40 1 0.000000299 -0.000001611 -0.000000385 41 1 -0.000000489 0.000003479 0.000000585 42 1 0.000000282 -0.000003169 0.000003207 43 1 0.000000616 -0.000003742 -0.000001793 44 1 -0.000000582 0.000001050 0.000006050 45 1 0.000000453 -0.000002342 -0.000001922 46 1 -0.000000236 0.000001907 -0.000000507 47 1 0.000000221 -0.000000938 -0.000001530 48 1 -0.000000424 0.000003322 -0.000000086 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006050 RMS 0.000001634 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000691 RMS 0.000000121 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 21 DE= 8.64D-12 DEPred=-2.62D-11 R=-3.30D-01 Trust test=-3.30D-01 RLast= 3.88D-05 DXMaxT set to 5.00D-02 ITU= -1 -1 0 0 0 0 0 -1 0 0 0 0 0 -1 1 1 0 1 0 0 ITU= 0 Eigenvalues --- 0.00074 0.00292 0.00441 0.00518 0.00588 Eigenvalues --- 0.00824 0.00922 0.01271 0.01452 0.01487 Eigenvalues --- 0.01543 0.01800 0.01903 0.02079 0.02099 Eigenvalues --- 0.02135 0.02147 0.02158 0.02181 0.02188 Eigenvalues --- 0.02192 0.02200 0.02209 0.02212 0.02236 Eigenvalues --- 0.02256 0.02268 0.02277 0.02281 0.02305 Eigenvalues --- 0.02457 0.02492 0.02520 0.02801 0.04009 Eigenvalues --- 0.04877 0.05093 0.05189 0.05603 0.05640 Eigenvalues --- 0.05720 0.05819 0.06405 0.06792 0.07006 Eigenvalues --- 0.07760 0.08300 0.08428 0.09276 0.12418 Eigenvalues --- 0.14820 0.15045 0.15844 0.15947 0.15996 Eigenvalues --- 0.16000 0.16001 0.16003 0.16006 0.16011 Eigenvalues --- 0.16026 0.16080 0.16160 0.16291 0.17226 Eigenvalues --- 0.17671 0.19577 0.20427 0.21554 0.22002 Eigenvalues --- 0.22524 0.22729 0.23497 0.23958 0.24128 Eigenvalues --- 0.24355 0.24668 0.24932 0.24972 0.25031 Eigenvalues --- 0.25294 0.25494 0.25962 0.26365 0.27504 Eigenvalues --- 0.28412 0.28831 0.29472 0.30428 0.31528 Eigenvalues --- 0.32481 0.32994 0.33799 0.34074 0.34543 Eigenvalues --- 0.34560 0.34575 0.34760 0.34894 0.35253 Eigenvalues --- 0.35475 0.35482 0.35552 0.35576 0.35632 Eigenvalues --- 0.35642 0.35727 0.35939 0.36112 0.36284 Eigenvalues --- 0.37053 0.39959 0.40623 0.41946 0.42629 Eigenvalues --- 0.43213 0.43647 0.44643 0.45840 0.46398 Eigenvalues --- 0.46708 0.47051 0.47286 0.47497 0.47629 Eigenvalues --- 0.48148 0.49331 0.49450 0.51226 0.52421 Eigenvalues --- 0.53061 0.53543 0.54868 0.56769 0.61744 Eigenvalues --- 0.64278 0.66129 1.30198 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 21 20 19 18 17 16 15 14 13 12 RFO step: Lambda=-2.27979861D-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: 0.40147 0.59853 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00000551 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29779 0.00000 -0.00000 0.00000 0.00000 3.29779 R2 3.24217 -0.00000 0.00000 -0.00000 -0.00000 3.24217 R3 2.55464 0.00000 -0.00000 0.00000 0.00000 2.55464 R4 2.53213 0.00000 0.00000 -0.00000 0.00000 2.53213 R5 2.65871 -0.00000 0.00000 -0.00000 -0.00000 2.65871 R6 1.83934 -0.00000 0.00000 -0.00000 -0.00000 1.83934 R7 2.54915 0.00000 0.00000 -0.00000 -0.00000 2.54915 R8 2.74124 0.00000 0.00000 0.00000 0.00000 2.74124 R9 2.53557 0.00000 -0.00000 0.00000 0.00000 2.53557 R10 2.44885 -0.00000 0.00000 -0.00000 -0.00000 2.44885 R11 2.60878 0.00000 -0.00000 0.00000 0.00000 2.60878 R12 2.49833 -0.00000 0.00000 -0.00000 -0.00000 2.49833 R13 2.49887 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0.00000 2.04781 R32 2.58571 -0.00000 0.00000 -0.00000 -0.00000 2.58571 R33 2.78745 -0.00000 0.00000 -0.00000 -0.00000 2.78745 R34 2.62054 -0.00000 0.00000 -0.00000 -0.00000 2.62054 R35 2.04592 -0.00000 0.00000 -0.00000 -0.00000 2.04592 R36 2.61807 0.00000 -0.00000 0.00000 0.00000 2.61807 R37 2.04693 -0.00000 0.00000 -0.00000 -0.00000 2.04693 R38 2.04313 0.00000 -0.00000 0.00000 0.00000 2.04313 R39 2.04066 0.00000 -0.00000 0.00000 0.00000 2.04066 R40 2.64784 -0.00000 0.00000 -0.00000 -0.00000 2.64784 R41 2.64696 0.00000 0.00000 -0.00000 -0.00000 2.64696 R42 2.04176 -0.00000 -0.00000 0.00000 -0.00000 2.04176 R43 2.61873 0.00000 -0.00000 0.00000 0.00000 2.61873 R44 2.04957 0.00000 0.00000 0.00000 0.00000 2.04957 R45 2.62070 -0.00000 -0.00000 -0.00000 -0.00000 2.62070 R46 2.04771 0.00000 -0.00000 0.00000 0.00000 2.04771 R47 2.64580 -0.00000 0.00000 -0.00000 -0.00000 2.64579 R48 2.04869 0.00000 0.00000 -0.00000 -0.00000 2.04869 R49 2.64388 0.00000 -0.00000 0.00000 -0.00000 2.64388 R50 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Maximum Force 0.000001 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000029 0.000006 NO RMS Displacement 0.000006 0.000004 NO Predicted change in Energy=-1.017758D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.754061 -1.556170 2.612422 2 9 0 -3.553492 -0.916299 1.743577 3 9 0 -6.941349 -0.984607 -1.483148 4 8 0 -0.784399 0.301681 -1.226894 5 7 0 -2.197459 2.004088 0.781199 6 7 0 1.567652 -1.039567 0.239327 7 7 0 -1.989657 2.741058 -0.329371 8 7 0 -3.821773 3.467837 0.764199 9 7 0 8.692208 0.789829 -1.727304 10 6 0 -1.505907 -0.181843 -0.120063 11 6 0 -0.868398 -1.541095 0.287589 12 6 0 -1.382540 0.832743 1.042178 13 6 0 -2.976644 -0.398244 -0.489565 14 6 0 -0.781967 -2.492247 -0.908659 15 6 0 0.496938 -1.353673 0.898272 16 6 0 -3.934257 -0.760054 0.455896 17 6 0 -3.422272 -0.242414 -1.802745 18 6 0 2.666611 -0.934887 1.068264 19 6 0 -5.270400 -0.963004 0.158372 20 6 0 -4.754791 -0.437324 -2.155088 21 6 0 -3.298910 2.440025 1.411353 22 6 0 2.412608 -1.177133 2.390778 23 6 0 -5.654079 -0.794289 -1.163498 24 6 0 3.971115 -0.574310 0.481718 25 6 0 -2.987385 3.607763 -0.294714 26 6 0 5.155684 -0.667678 1.224267 27 6 0 4.030126 -0.128800 -0.844945 28 6 0 6.372308 -0.315690 0.661870 29 6 0 5.242490 0.224182 -1.418381 30 6 0 6.417052 0.132581 -0.663767 31 6 0 7.677342 0.496666 -1.253055 32 1 0 -1.521977 -1.972918 1.052876 33 1 0 -0.337294 1.141081 1.123157 34 1 0 -1.711318 0.407171 1.990197 35 1 0 -0.120400 -2.072949 -1.667337 36 1 0 -1.770857 -2.649587 -1.345257 37 1 0 -0.384185 -3.457699 -0.588964 38 1 0 -1.022321 1.238072 -1.345007 39 1 0 -2.696944 0.030349 -2.560247 40 1 0 -5.980192 -1.239389 0.927753 41 1 0 -5.097985 -0.317346 -3.175443 42 1 0 -3.666290 1.987519 2.321967 43 1 0 3.091405 -1.146333 3.230068 44 1 0 -3.109521 4.364479 -1.056184 45 1 0 5.133590 -1.029519 2.246475 46 1 0 3.112409 -0.061398 -1.417177 47 1 0 7.287282 -0.391071 1.238456 48 1 0 5.285680 0.571230 -2.444639 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.440646 0.000000 3 F 8.736115 4.679102 0.000000 4 O 4.534183 4.239699 6.295096 0.000000 5 N 4.973961 3.360603 6.046822 2.987869 0.000000 6 N 2.561325 5.338921 8.681765 3.079107 4.871707 7 N 5.886281 4.485415 6.303256 2.865093 1.348952 8 N 7.042360 4.500200 5.882736 4.818157 2.186606 9 N 9.346181 12.841925 15.735829 9.502356 11.240634 10 C 3.802986 2.864468 5.660959 1.406928 2.463495 11 C 2.835039 3.117692 6.350270 2.386742 3.818164 12 C 3.568982 2.874741 6.370274 2.405928 1.450604 13 C 4.988114 2.363907 4.129154 2.416504 2.827219 14 C 3.953938 4.147206 6.367182 2.811994 5.007621 15 C 1.745115 4.160747 7.818918 2.983010 4.306744 16 C 5.221564 1.351856 3.585097 3.725677 3.280666 17 C 6.217830 3.612165 3.610664 2.754273 3.636441 18 C 2.535402 6.256682 9.941080 4.325081 5.690269 19 C 6.532101 2.337270 2.342461 4.862365 4.316771 20 C 7.370782 4.107569 2.352033 4.143873 4.595891 21 C 5.817105 3.382321 5.776990 4.225592 1.341764 22 C 1.715684 6.006767 10.126247 5.049286 5.827832 23 C 7.476784 3.588654 1.339948 4.991889 4.853966 24 C 3.981630 7.637339 11.095536 5.128512 6.692469 25 C 7.008285 4.994221 6.175441 4.080721 2.086467 26 C 4.700071 8.728186 12.400352 6.498648 7.836029 27 C 4.972260 8.051823 11.023292 4.848799 6.780588 28 C 6.075206 10.002615 13.501926 7.427451 8.878993 29 C 6.289914 9.416367 12.243827 6.030428 7.959840 30 C 6.756830 10.310538 13.430054 7.225413 8.933099 31 C 8.190718 11.709309 14.695348 8.464028 10.194225 32 H 2.790379 2.391770 6.064467 3.303812 4.043100 33 H 3.268658 3.868031 7.411135 2.535199 2.078926 34 H 3.212470 2.281666 6.430739 3.349624 2.061105 35 H 4.398645 4.975770 6.909686 2.504746 5.189579 36 H 4.820165 3.965219 5.433706 3.114015 5.134247 37 H 3.893622 4.684439 7.064853 3.834066 5.915778 38 H 5.159899 4.537344 6.324103 0.973337 2.547250 39 H 6.417397 4.489178 4.495025 2.347186 3.912850 40 H 6.949002 2.580471 2.607907 5.832124 4.985047 41 H 8.323491 5.190468 2.589806 4.773579 5.427441 42 H 5.672883 2.963008 5.834247 4.872551 2.128780 43 H 2.452067 6.813019 11.085879 6.081375 6.625270 44 H 7.964925 5.993529 6.593780 4.684193 3.127184 45 H 4.426235 8.702363 12.637890 6.989920 8.068091 46 H 4.902429 7.426672 10.096273 3.918309 6.106864 47 H 6.777035 10.865237 14.498736 8.468169 9.793170 48 H 7.115846 9.893678 12.363064 6.196888 8.273844 6 7 8 9 10 6 N 0.000000 7 N 5.222164 0.000000 8 N 7.045430 2.254052 0.000000 9 N 7.614041 10.948230 13.037601 0.000000 10 C 3.211171 2.970046 4.411951 10.369615 0.000000 11 C 2.487609 4.469306 5.834293 10.044808 1.555687 12 C 3.585213 2.427222 3.601506 10.448561 1.547711 13 C 4.646850 3.294697 4.151235 11.794305 1.531806 14 C 2.991465 5.401997 6.896483 10.059929 2.546358 15 C 1.295878 4.945411 6.474272 8.868522 2.534084 16 C 5.513260 4.081164 4.240609 12.907211 2.561823 17 C 5.450217 3.622751 4.529323 12.158612 2.550989 18 C 1.380509 6.094817 7.847010 6.862773 4.403307 19 C 6.838961 4.972046 4.700840 14.197979 3.854756 20 C 6.787431 4.591440 4.964175 13.509651 3.842115 21 C 6.096280 2.198837 1.322343 12.504448 3.526228 22 C 2.315516 6.490868 7.942859 7.762790 4.759168 23 C 7.360808 5.159694 5.023851 14.444489 4.321016 24 C 2.460051 6.868795 8.783385 5.387891 5.523943 25 C 6.529261 1.322059 1.355390 12.099832 4.072640 26 C 3.739302 8.067786 9.894892 4.831470 6.813226 27 C 2.840584 6.688773 8.785070 4.832954 5.583541 28 C 4.877218 8.958165 10.874044 3.508884 7.918056 29 C 4.224865 7.734633 9.871465 3.509408 6.884137 30 C 5.070127 8.808446 10.862622 2.596039 7.947815 31 C 6.474220 9.967014 12.046860 1.157933 9.277722 32 H 3.328486 4.934663 5.913899 10.940372 2.141026 33 H 3.027408 2.720307 4.205263 9.475252 2.159023 34 H 3.988765 3.302257 3.914686 11.054392 2.200529 35 H 2.748230 5.334692 7.093154 9.266129 2.808909 36 H 4.030970 5.489896 6.788147 11.020493 2.767862 37 H 3.216069 6.408551 7.849275 10.085545 3.494190 38 H 3.795486 2.055778 4.154219 9.732375 1.936621 39 H 5.212401 3.581203 4.912587 11.444797 2.723618 40 H 7.581808 5.774833 5.181071 15.048135 4.715458 41 H 7.524160 5.207270 5.610446 13.910153 4.717704 42 H 6.394903 3.226222 2.154566 13.059997 3.916234 43 H 3.358237 7.321107 8.669666 7.726141 5.769654 44 H 7.263471 2.101868 2.150597 12.349466 4.910901 45 H 4.092023 8.461258 10.130246 5.636018 7.099436 46 H 2.467204 5.921838 8.080642 5.652868 4.798527 47 H 5.842343 9.916144 11.769758 3.487704 8.899973 48 H 4.860255 7.881183 10.081304 3.488091 7.217786 11 12 13 14 15 11 C 0.000000 12 C 2.543394 0.000000 13 C 2.520869 2.530363 0.000000 14 C 1.530741 3.901540 3.062205 0.000000 15 C 1.507383 2.886791 3.860662 2.489367 0.000000 16 C 3.168256 3.064635 1.393493 3.847003 4.492613 17 C 3.546596 3.661975 1.395460 3.582227 4.887801 18 C 3.670590 4.418238 5.878873 4.269225 2.216249 19 C 4.441679 4.372788 2.449508 4.860368 5.827716 20 C 4.721127 4.817433 2.436658 4.643235 6.143563 21 C 4.797869 2.528264 3.431198 6.003729 5.391091 22 C 3.914188 4.501274 6.160120 4.777145 2.434857 23 C 5.056295 5.075263 2.789210 5.165800 6.511438 24 C 4.938952 5.563771 7.017532 5.310689 3.584805 25 C 5.598207 3.473261 4.010758 6.515437 6.178962 26 C 6.158715 6.710648 8.315322 6.567657 4.720251 27 C 5.222331 5.812293 7.020949 5.361546 4.125837 28 C 7.353198 7.848643 9.419953 7.641178 5.971035 29 C 6.585551 7.093357 8.294835 6.628188 5.511512 30 C 7.535518 8.014619 9.410295 7.666522 6.300528 31 C 8.919402 9.352140 10.718732 8.978425 7.720762 32 H 1.095126 2.809144 2.640980 2.159846 2.117401 33 H 2.859075 1.092781 3.454934 4.186536 2.640135 34 H 2.721237 1.089930 2.898097 4.204008 3.028080 35 H 2.159654 4.168635 3.514245 1.090446 2.735107 36 H 2.170109 4.239960 2.693450 1.092373 3.443212 37 H 2.162448 4.697365 4.011358 1.092032 2.723082 38 H 3.226891 2.448000 2.688623 3.763436 3.749345 39 H 3.731379 3.917776 2.132991 3.571887 4.906909 40 H 5.160551 5.044327 3.426020 5.653637 6.478206 41 H 5.601746 5.737209 3.423532 5.338213 6.998021 42 H 4.941458 2.861272 3.751291 6.230936 5.524757 43 H 4.949148 5.359085 7.156573 5.826110 3.494499 44 H 6.457876 4.456316 4.798151 7.242511 7.037309 45 H 6.334256 6.883190 8.582560 6.862088 4.839553 46 H 4.576303 5.201200 6.168509 4.618851 3.724509 47 H 8.291068 8.757971 10.408376 8.610332 6.866665 48 H 7.056887 7.529373 8.545654 6.968534 6.149175 16 17 18 19 20 16 C 0.000000 17 C 2.373087 0.000000 18 C 6.631517 6.767327 0.000000 19 C 1.383831 2.789410 7.989046 0.000000 20 C 2.755843 1.392028 8.106466 2.427815 0.000000 21 C 3.399569 4.188213 6.862593 4.127632 4.808142 22 C 6.648339 7.246044 1.368299 8.003631 8.519614 23 C 2.362499 2.386245 8.615940 1.386728 1.385422 24 C 7.907596 7.745393 1.475053 9.255336 9.116631 25 C 4.531866 4.157782 7.379773 5.129265 4.790349 26 C 9.122825 9.106315 2.508230 10.484588 10.473329 27 C 8.094570 7.514555 2.483811 9.391610 8.887431 28 C 10.318195 10.100173 3.778987 11.671554 11.478779 29 C 9.417766 8.685824 3.763243 10.696561 10.046191 30 C 10.449882 9.912123 4.266758 11.767445 11.285340 31 C 11.803775 11.137766 5.704848 13.105984 12.499758 32 H 2.765233 3.841918 4.315324 3.983810 4.806263 33 H 4.122826 4.471248 3.651863 5.449177 5.722983 34 H 2.942440 4.211382 4.670904 4.230843 5.211458 35 H 4.558214 3.777771 4.067694 5.575634 4.938700 36 H 3.390396 2.954818 5.334455 4.165605 3.801815 37 H 4.579523 4.587079 4.291660 5.536887 5.538738 38 H 3.964231 2.856769 4.914656 5.015083 4.170674 39 H 3.354519 1.083656 6.547176 3.873024 2.148861 40 H 2.153663 3.872019 8.653305 1.082655 3.413037 41 H 3.838865 2.167470 8.870139 3.400136 1.083191 42 H 3.332144 4.695252 7.086456 3.994984 5.206603 43 H 7.563410 8.280959 2.213268 8.910035 9.542820 44 H 5.406239 4.677460 8.121593 5.875936 5.193440 45 H 9.246872 9.498342 2.735529 10.611674 10.839951 46 H 7.324754 6.548549 2.671916 8.577106 7.910669 47 H 11.254842 11.133982 4.655674 12.617015 12.511187 48 H 9.756673 8.769406 4.633400 10.979999 10.095152 21 22 23 24 25 21 C 0.000000 22 C 6.831145 0.000000 23 C 4.757885 8.823315 0.000000 24 C 7.924879 2.537094 9.767267 0.000000 25 C 2.090772 7.698508 5.219589 8.155569 0.000000 26 C 9.009604 3.024030 11.071063 1.401177 9.321817 27 C 8.087305 3.766333 9.712270 1.400713 7.969324 28 C 10.084053 4.405727 12.173537 2.421789 10.193742 29 C 9.266761 4.947889 10.947030 2.421644 8.968951 30 C 10.199526 5.203957 12.116973 2.791852 10.032772 31 C 11.460970 6.617896 13.394081 4.229959 11.150505 32 H 4.770750 4.231337 4.834847 5.697051 5.925151 33 H 3.246765 3.813520 6.102676 4.681495 3.888170 34 H 2.643484 4.435904 5.189862 5.960609 4.134363 35 H 6.320458 4.866920 5.701792 4.858483 6.509546 36 H 5.986484 5.798918 4.307503 6.372979 6.460496 37 H 6.876049 4.679946 5.932591 5.331879 7.535516 38 H 3.771614 5.620323 5.061287 5.617478 3.252696 39 H 4.684284 7.216522 3.372771 7.354059 4.244395 40 H 4.578344 8.519590 2.162821 9.983476 5.826337 41 H 5.646102 9.387814 2.141177 9.782098 5.306573 42 H 1.081178 6.853667 4.882440 8.263137 3.151686 43 H 7.550220 1.079872 9.793409 2.941858 8.483939 44 H 3.134986 8.548972 5.753189 8.768819 1.080451 45 H 9.156540 2.728802 11.316230 2.161696 9.690834 46 H 7.440612 4.029281 8.800727 2.146220 7.206258 47 H 10.959583 5.070324 13.168554 3.406345 11.131490 48 H 9.594595 5.890040 11.098843 3.406452 9.071181 26 27 28 29 30 26 C 0.000000 27 C 2.416383 0.000000 28 C 1.385771 2.791278 0.000000 29 C 2.790438 1.386813 2.428044 0.000000 30 C 2.407517 2.408020 1.400094 1.399082 0.000000 31 C 3.721772 3.722895 2.455601 2.455624 1.438107 32 H 6.806187 6.150475 8.075830 7.529434 8.390958 33 H 5.783998 4.955843 6.881404 6.199524 7.059132 34 H 6.992686 6.425689 8.223866 7.746440 8.555076 35 H 6.178448 4.656491 7.118175 5.839467 6.972072 36 H 7.649012 6.344769 8.705559 7.579639 8.674488 37 H 6.462365 5.534730 7.555594 6.775223 7.691068 38 H 6.957068 5.257910 7.818073 6.346747 7.551851 39 H 8.744916 6.944139 9.630842 8.023468 9.309780 40 H 11.154484 10.226551 12.389841 11.558329 12.574057 41 H 11.163239 9.422801 12.095147 10.502663 11.794364 42 H 9.278051 8.587371 10.432360 9.821706 10.678444 43 H 2.917806 4.303754 4.248521 5.302222 5.278020 44 H 9.941664 8.438527 10.712645 9.328951 10.431612 45 H 1.084585 3.403792 2.134231 3.874893 3.386334 46 H 3.394079 1.083604 3.874795 2.149139 3.394984 47 H 2.149517 3.875359 1.084118 3.408592 2.156378 48 H 3.874618 2.150693 3.408487 1.084211 2.154975 31 32 33 34 35 31 C 0.000000 32 H 9.800186 0.000000 33 H 8.384274 3.332477 0.000000 34 H 9.933461 2.565004 1.782786 0.000000 35 H 8.220665 3.061696 4.261911 4.696762 0.000000 36 H 9.958709 2.504169 4.745243 4.524662 1.777711 37 H 9.003679 2.488933 4.907376 4.832244 1.774825 38 H 8.731682 4.038558 2.563299 3.505524 3.446769 39 H 10.466711 4.295147 4.513219 4.671189 3.443796 40 H 13.939084 4.519890 6.127571 4.697152 6.462699 41 H 12.944774 5.779916 6.577929 6.219187 5.489342 42 H 11.986718 4.679073 3.638106 2.535643 6.706361 43 H 6.620322 5.167853 4.628965 5.197769 5.929493 44 H 11.461028 6.865204 4.777559 5.186107 7.123822 45 H 4.587660 6.827244 5.991988 6.998752 6.634085 46 H 4.601846 5.588614 4.449685 5.924365 3.815753 47 H 2.673547 8.952079 7.777849 9.065159 8.133025 48 H 2.673103 8.065327 6.683692 8.285691 6.068079 36 37 38 39 40 36 H 0.000000 37 H 1.774228 0.000000 38 H 3.959065 4.798863 0.000000 39 H 3.084785 4.626153 2.395781 0.000000 40 H 4.987357 6.207788 5.990304 4.955613 0.000000 41 H 4.456312 6.226685 4.730841 2.502869 4.297054 42 H 6.208377 6.992577 4.582460 5.348472 4.208433 43 H 6.843608 5.657486 6.598442 8.271477 9.359658 44 H 7.146517 8.296519 3.770179 4.606204 6.601523 45 H 7.949626 6.661953 7.479034 9.249063 11.193714 46 H 5.527222 4.944388 4.334723 5.921454 9.463708 47 H 9.686400 8.461387 8.853129 10.690768 13.298197 48 H 7.834349 7.198831 6.437759 8.001763 11.898372 41 42 43 44 45 41 H 0.000000 42 H 6.130552 0.000000 43 H 10.429953 7.504140 0.000000 44 H 5.510420 4.167954 9.337692 0.000000 45 H 11.601272 9.303016 2.269718 10.389979 0.000000 46 H 8.400451 8.008121 4.772254 7.644025 4.294738 47 H 13.148489 11.261102 4.705562 11.660795 2.462134 48 H 10.447207 10.240321 6.321959 9.316434 4.959040 46 47 48 46 H 0.000000 47 H 4.958894 0.000000 48 H 2.485760 4.300887 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2893844 0.0618056 0.0598614 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3108.1292322605 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : TetraHydroFuran, Eps= 7.425700 Eps(inf)= 1.974025 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-44069.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= 41270043. Iteration 1 A*A^-1 deviation from unit magnitude is 3.66D-15 for 2269. Iteration 1 A*A^-1 deviation from orthogonality is 3.27D-15 for 1361 250. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 361. Iteration 1 A^-1*A deviation from orthogonality is 2.41D-15 for 1471 492. Error on total polarization charges = 0.00945 SCF Done: E(RM062X) = -1794.88001253 A.U. after 2 cycles NFock= 2 Conv=0.67D-08 -V/T= 2.0070 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000554 -0.000003257 -0.000001726 2 9 0.000000383 -0.000002452 -0.000000305 3 9 -0.000000162 0.000001256 0.000000028 4 8 -0.000000155 0.000001420 0.000000616 5 7 0.000000152 -0.000001248 0.000003130 6 7 -0.000000033 -0.000000210 -0.000001301 7 7 -0.000000198 0.000000580 0.000003737 8 7 0.000000013 -0.000001414 0.000005122 9 7 -0.000000472 0.000002687 -0.000000331 10 6 -0.000000038 0.000000018 0.000000022 11 6 0.000000190 -0.000000439 -0.000001618 12 6 0.000000185 -0.000001552 0.000001325 13 6 -0.000000021 0.000000356 0.000000257 14 6 0.000000016 0.000001052 -0.000002753 15 6 0.000000410 -0.000000958 -0.000001943 16 6 0.000000157 -0.000000847 -0.000000247 17 6 -0.000000374 0.000001929 0.000000253 18 6 0.000000414 -0.000001213 -0.000001362 19 6 -0.000000069 -0.000000629 -0.000000348 20 6 -0.000000308 0.000002249 0.000000344 21 6 -0.000000384 -0.000001718 0.000003458 22 6 0.000000422 -0.000002641 -0.000001831 23 6 -0.000000092 0.000000954 0.000000259 24 6 0.000000120 -0.000000331 -0.000001207 25 6 -0.000000375 -0.000000095 0.000004889 26 6 0.000000121 -0.000001117 -0.000001620 27 6 -0.000000130 0.000001344 -0.000000674 28 6 0.000000083 -0.000000408 -0.000001216 29 6 -0.000000463 0.000002111 -0.000000555 30 6 -0.000000268 0.000001210 -0.000000682 31 6 0.000000195 0.000002257 -0.000000748 32 1 0.000000274 -0.000001432 -0.000001994 33 1 0.000000148 -0.000001422 0.000001551 34 1 0.000000266 -0.000002596 0.000000948 35 1 -0.000000120 0.000002007 -0.000002414 36 1 -0.000000043 0.000001475 -0.000002836 37 1 0.000000173 0.000000657 -0.000004069 38 1 -0.000000369 0.000001552 0.000001821 39 1 -0.000000418 0.000002927 0.000000591 40 1 0.000000290 -0.000001617 -0.000000388 41 1 -0.000000491 0.000003477 0.000000584 42 1 0.000000259 -0.000003169 0.000003161 43 1 0.000000596 -0.000003725 -0.000001822 44 1 -0.000000535 0.000001014 0.000006031 45 1 0.000000470 -0.000002385 -0.000001986 46 1 -0.000000221 0.000001955 -0.000000489 47 1 0.000000274 -0.000000998 -0.000001555 48 1 -0.000000427 0.000003385 -0.000000108 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006031 RMS 0.000001636 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000375 RMS 0.000000065 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 22 DE= -4.14D-11 DEPred=-1.02D-11 R= 4.07D+00 Trust test= 4.07D+00 RLast= 1.74D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 -1 0 0 0 0 0 -1 0 0 0 0 0 -1 1 1 0 1 0 ITU= 0 0 Eigenvalues --- 0.00168 0.00257 0.00415 0.00479 0.00545 Eigenvalues --- 0.00813 0.00921 0.01242 0.01407 0.01486 Eigenvalues --- 0.01558 0.01804 0.01876 0.02079 0.02097 Eigenvalues --- 0.02113 0.02147 0.02156 0.02183 0.02185 Eigenvalues --- 0.02189 0.02200 0.02209 0.02212 0.02234 Eigenvalues --- 0.02243 0.02258 0.02273 0.02281 0.02301 Eigenvalues --- 0.02458 0.02505 0.02519 0.02798 0.04010 Eigenvalues --- 0.04881 0.05093 0.05187 0.05606 0.05641 Eigenvalues --- 0.05721 0.05817 0.06304 0.06629 0.07124 Eigenvalues --- 0.07680 0.08283 0.08409 0.09266 0.12434 Eigenvalues --- 0.14595 0.14836 0.15848 0.15931 0.15997 Eigenvalues --- 0.16000 0.16002 0.16003 0.16005 0.16009 Eigenvalues --- 0.16032 0.16069 0.16176 0.16325 0.17210 Eigenvalues --- 0.17485 0.19119 0.20379 0.21322 0.22010 Eigenvalues --- 0.22496 0.22733 0.23486 0.23954 0.24104 Eigenvalues --- 0.24258 0.24494 0.24881 0.24998 0.25058 Eigenvalues --- 0.25247 0.25490 0.25969 0.26367 0.27458 Eigenvalues --- 0.28213 0.28847 0.29485 0.30436 0.31518 Eigenvalues --- 0.32512 0.32759 0.33817 0.34040 0.34533 Eigenvalues --- 0.34559 0.34572 0.34764 0.34888 0.35184 Eigenvalues --- 0.35472 0.35486 0.35524 0.35608 0.35629 Eigenvalues --- 0.35659 0.35711 0.35935 0.36118 0.36277 Eigenvalues --- 0.36998 0.39979 0.40320 0.41924 0.42655 Eigenvalues --- 0.43177 0.43467 0.44411 0.45855 0.46196 Eigenvalues --- 0.46712 0.46953 0.47281 0.47501 0.47640 Eigenvalues --- 0.48140 0.48998 0.49448 0.50944 0.52484 Eigenvalues --- 0.53054 0.53536 0.54779 0.56801 0.61349 Eigenvalues --- 0.64304 0.66356 1.30444 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 22 21 20 19 18 17 16 15 14 13 RFO step: Lambda=-6.30700690D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. 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: 0.82994 0.17006 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00002533 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29779 0.00000 -0.00000 0.00000 0.00000 3.29779 R2 3.24217 0.00000 0.00000 -0.00000 -0.00000 3.24217 R3 2.55464 0.00000 -0.00000 0.00000 0.00000 2.55464 R4 2.53213 -0.00000 -0.00000 -0.00000 -0.00000 2.53213 R5 2.65871 -0.00000 0.00000 -0.00000 -0.00000 2.65871 R6 1.83934 0.00000 0.00000 -0.00000 -0.00000 1.83934 R7 2.54915 0.00000 0.00000 0.00000 0.00000 2.54915 R8 2.74124 0.00000 -0.00000 0.00000 0.00000 2.74124 R9 2.53557 0.00000 -0.00000 0.00000 0.00000 2.53557 R10 2.44885 -0.00000 0.00000 0.00000 0.00000 2.44885 R11 2.60878 -0.00000 -0.00000 -0.00000 -0.00000 2.60878 R12 2.49833 -0.00000 0.00000 -0.00000 -0.00000 2.49833 R13 2.49887 -0.00000 0.00000 -0.00000 -0.00000 2.49887 R14 2.56132 -0.00000 -0.00000 0.00000 -0.00000 2.56132 R15 2.18818 -0.00000 0.00000 -0.00000 -0.00000 2.18818 R16 2.93982 -0.00000 -0.00000 -0.00000 -0.00000 2.93982 R17 2.92475 -0.00000 -0.00000 0.00000 0.00000 2.92475 R18 2.89469 0.00000 0.00000 -0.00000 -0.00000 2.89469 R19 2.89268 -0.00000 0.00000 -0.00000 -0.00000 2.89268 R20 2.84854 -0.00000 0.00000 -0.00000 0.00000 2.84854 R21 2.06949 0.00000 -0.00000 0.00000 0.00000 2.06949 R22 2.06506 0.00000 0.00000 0.00000 0.00000 2.06506 R23 2.05967 0.00000 -0.00000 0.00000 0.00000 2.05967 R24 2.63332 0.00000 0.00000 0.00000 0.00000 2.63332 R25 2.63704 0.00000 -0.00000 0.00000 0.00000 2.63704 R26 2.06065 0.00000 -0.00000 0.00000 0.00000 2.06065 R27 2.06429 0.00000 -0.00000 -0.00000 -0.00000 2.06429 R28 2.06364 0.00000 -0.00000 0.00000 0.00000 2.06364 R29 2.61506 0.00000 -0.00000 -0.00000 -0.00000 2.61506 R30 2.63055 -0.00000 0.00000 -0.00000 0.00000 2.63055 R31 2.04781 0.00000 -0.00000 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0.00000 -0.00000 -0.00000 3.13853 D97 3.14013 0.00000 0.00000 0.00000 0.00000 3.14013 D98 -0.00087 0.00000 0.00000 0.00000 0.00000 -0.00087 D99 -0.00175 0.00000 0.00000 0.00000 0.00000 -0.00175 D100 3.14044 0.00000 -0.00000 0.00000 0.00000 3.14044 D101 -3.13318 -0.00000 -0.00000 -0.00000 -0.00000 -3.13319 D102 0.02184 -0.00000 -0.00000 -0.00000 -0.00000 0.02184 D103 0.00828 -0.00000 0.00000 -0.00000 -0.00000 0.00828 D104 -3.11988 0.00000 0.00000 -0.00000 -0.00000 -3.11988 D105 3.13486 0.00000 0.00000 0.00000 0.00000 3.13486 D106 -0.00403 0.00000 0.00000 0.00000 0.00000 -0.00403 D107 -0.00661 0.00000 -0.00000 0.00000 0.00000 -0.00661 D108 3.13769 -0.00000 -0.00000 -0.00000 -0.00000 3.13769 D109 -0.00445 0.00000 -0.00000 0.00000 0.00000 -0.00445 D110 -3.13934 0.00000 0.00000 0.00000 0.00000 -3.13934 D111 3.12388 -0.00000 -0.00000 -0.00000 -0.00000 3.12388 D112 -0.01101 -0.00000 -0.00000 0.00000 0.00000 -0.01101 D113 0.00115 0.00000 -0.00000 -0.00000 -0.00000 0.00115 D114 -3.13882 -0.00000 -0.00000 -0.00000 -0.00000 -3.13882 D115 3.14000 0.00000 0.00000 0.00000 0.00000 3.14000 D116 0.00003 0.00000 0.00000 0.00000 0.00000 0.00003 D117 -0.00112 0.00000 0.00000 0.00000 0.00000 -0.00112 D118 -3.13950 0.00000 0.00000 0.00000 0.00000 -3.13950 D119 3.13380 -0.00000 -0.00000 -0.00000 -0.00000 3.13380 D120 -0.00457 0.00000 0.00000 0.00000 0.00000 -0.00457 D121 0.00277 -0.00000 -0.00000 -0.00000 -0.00000 0.00277 D122 3.14114 -0.00000 -0.00000 -0.00000 -0.00000 3.14114 D123 -3.14044 0.00000 0.00000 0.00000 0.00000 -3.14044 D124 -0.00206 -0.00000 -0.00000 -0.00000 -0.00000 -0.00206 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000111 0.000006 NO RMS Displacement 0.000025 0.000004 NO Predicted change in Energy=-1.198558D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.754069 -1.556143 2.612431 2 9 0 -3.553501 -0.916312 1.743568 3 9 0 -6.941333 -0.984621 -1.483183 4 8 0 -0.784393 0.301706 -1.226873 5 7 0 -2.197482 2.004090 0.781219 6 7 0 1.567658 -1.039555 0.239332 7 7 0 -1.989674 2.741071 -0.329342 8 7 0 -3.821819 3.467814 0.764204 9 7 0 8.692219 0.789771 -1.727336 10 6 0 -1.505907 -0.181830 -0.120050 11 6 0 -0.868392 -1.541080 0.287599 12 6 0 -1.382555 0.832750 1.042198 13 6 0 -2.976640 -0.398237 -0.489565 14 6 0 -0.781960 -2.492231 -0.908649 15 6 0 0.496944 -1.353654 0.898280 16 6 0 -3.934257 -0.760061 0.455886 17 6 0 -3.422259 -0.242400 -1.802748 18 6 0 2.666618 -0.934873 1.068267 19 6 0 -5.270397 -0.963018 0.158349 20 6 0 -4.754774 -0.437316 -2.155102 21 6 0 -3.298950 2.440005 1.411359 22 6 0 2.412615 -1.177108 2.390782 23 6 0 -5.654067 -0.794296 -1.163522 24 6 0 3.971123 -0.574307 0.481716 25 6 0 -2.987417 3.607759 -0.294696 26 6 0 5.155691 -0.667671 1.224264 27 6 0 4.030134 -0.128816 -0.844954 28 6 0 6.372316 -0.315697 0.661861 29 6 0 5.242498 0.224151 -1.418397 30 6 0 6.417061 0.132554 -0.663784 31 6 0 7.677353 0.496622 -1.253080 32 1 0 -1.521970 -1.972905 1.052886 33 1 0 -0.337311 1.141096 1.123185 34 1 0 -1.711336 0.407170 1.990212 35 1 0 -0.120396 -2.072930 -1.667328 36 1 0 -1.770850 -2.649575 -1.345245 37 1 0 -0.384173 -3.457682 -0.588956 38 1 0 -1.022322 1.238095 -1.344982 39 1 0 -2.696927 0.030373 -2.560242 40 1 0 -5.980194 -1.239414 0.927723 41 1 0 -5.097960 -0.317333 -3.175459 42 1 0 -3.666337 1.987487 2.321964 43 1 0 3.091413 -1.146304 3.230072 44 1 0 -3.109553 4.364479 -1.056163 45 1 0 5.133598 -1.029497 2.246477 46 1 0 3.112416 -0.061419 -1.417185 47 1 0 7.287291 -0.391075 1.238446 48 1 0 5.285689 0.571183 -2.444661 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.440661 0.000000 3 F 8.736126 4.679102 0.000000 4 O 4.534172 4.239699 6.295096 0.000000 5 N 4.973957 3.360603 6.046820 2.987869 0.000000 6 N 2.561325 5.338931 8.681762 3.079104 4.871724 7 N 5.886272 4.485417 6.303257 2.865095 1.348952 8 N 7.042360 4.500189 5.882712 4.818151 2.186606 9 N 9.346182 12.841946 15.735820 9.502361 11.240686 10 C 3.802983 2.864469 5.660959 1.406927 2.463494 11 C 2.835040 3.117690 6.350269 2.386742 3.818163 12 C 3.568978 2.874743 6.370274 2.405928 1.450604 13 C 4.988117 2.363907 4.129154 2.416504 2.827217 14 C 3.953941 4.147195 6.367170 2.812002 5.007620 15 C 1.745115 4.160755 7.818920 2.983004 4.306748 16 C 5.221574 1.351856 3.585097 3.725677 3.280664 17 C 6.217832 3.612165 3.610664 2.754273 3.636438 18 C 2.535402 6.256697 9.941081 4.325075 5.690287 19 C 6.532113 2.337270 2.342461 4.862365 4.316769 20 C 7.370786 4.107569 2.352032 4.143873 4.595888 21 C 5.817107 3.382311 5.776971 4.225587 1.341764 22 C 1.715684 6.006783 10.126253 5.049275 5.827839 23 C 7.476793 3.588654 1.339948 4.991889 4.853963 24 C 3.981630 7.637356 11.095534 5.128509 6.692497 25 C 7.008280 4.994216 6.175428 4.080718 2.086468 26 C 4.700071 8.728204 12.400352 6.498644 7.836055 27 C 4.972260 8.051839 11.023285 4.848802 6.780629 28 C 6.075207 10.002634 13.501923 7.427449 8.879026 29 C 6.289914 9.416384 12.243817 6.030432 7.959887 30 C 6.756831 10.310557 13.430048 7.225415 8.933142 31 C 8.190720 11.709329 14.695340 8.464032 10.194274 32 H 2.790380 2.391767 6.064474 3.303812 4.043093 33 H 3.268648 3.868033 7.411135 2.535198 2.078926 34 H 3.212472 2.281668 6.430741 3.349624 2.061106 35 H 4.398647 4.975761 6.909667 2.504753 5.189582 36 H 4.820167 3.965201 5.433690 3.114028 5.134244 37 H 3.893625 4.684428 7.064843 3.834072 5.915777 38 H 5.159888 4.537343 6.324101 0.973337 2.547250 39 H 6.417395 4.489178 4.495025 2.347186 3.912846 40 H 6.949018 2.580472 2.607906 5.832124 4.985046 41 H 8.323495 5.190468 2.589806 4.773579 5.427438 42 H 5.672889 2.962992 5.834224 4.872545 2.128780 43 H 2.452066 6.813038 11.085888 6.081362 6.625276 44 H 7.964918 5.993525 6.593767 4.684190 3.127184 45 H 4.426235 8.702380 12.637893 6.989913 8.068108 46 H 4.902429 7.426686 10.096263 3.918316 6.106908 47 H 6.777036 10.865257 14.498735 8.468166 9.793202 48 H 7.115847 9.893695 12.363051 6.196897 8.273897 6 7 8 9 10 6 N 0.000000 7 N 5.222177 0.000000 8 N 7.045447 2.254052 0.000000 9 N 7.614039 10.948279 13.037670 0.000000 10 C 3.211176 2.970048 4.411944 10.369627 0.000000 11 C 2.487609 4.469307 5.834286 10.044806 1.555687 12 C 3.585230 2.427222 3.601506 10.448601 1.547711 13 C 4.646851 3.294697 4.151219 11.794309 1.531806 14 C 2.991460 5.402002 6.896471 10.059913 2.546359 15 C 1.295878 4.945412 6.474275 8.868522 2.534084 16 C 5.513264 4.081166 4.240593 12.907221 2.561823 17 C 5.450212 3.622751 4.529302 12.158604 2.550989 18 C 1.380509 6.094828 7.847032 6.862774 4.403310 19 C 6.838963 4.972048 4.700820 14.197984 3.854756 20 C 6.787426 4.591440 4.964151 13.509639 3.842115 21 C 6.096299 2.198837 1.322343 12.504512 3.526221 22 C 2.315515 6.490867 7.942872 7.762792 4.759167 23 C 7.360806 5.159695 5.023827 14.444483 4.321016 24 C 2.460051 6.868817 8.783421 5.387892 5.523949 25 C 6.529274 1.322059 1.355390 12.099894 4.072635 26 C 3.739301 8.067804 9.894927 4.831471 6.813231 27 C 2.840582 6.688811 8.785118 4.832954 5.583551 28 C 4.877217 8.958192 10.874089 3.508884 7.918063 29 C 4.224863 7.734678 9.871522 3.509408 6.884148 30 C 5.070125 8.808485 10.862678 2.596040 7.947824 31 C 6.474219 9.967059 12.046924 1.157933 9.277733 32 H 3.328485 4.934660 5.913887 10.940369 2.141025 33 H 3.027431 2.720305 4.205268 9.475301 2.159023 34 H 3.988783 3.302257 3.914687 11.054434 2.200529 35 H 2.748226 5.334699 7.093146 9.266113 2.808909 36 H 4.030966 5.489901 6.788129 11.020477 2.767863 37 H 3.216060 6.408555 7.849264 10.085518 3.494191 38 H 3.795489 2.055780 4.154214 9.732394 1.936621 39 H 5.212394 3.581202 4.912568 11.444784 2.723618 40 H 7.581813 5.774835 5.181053 15.048144 4.715459 41 H 7.524152 5.207270 5.610421 13.910133 4.717704 42 H 6.394922 3.226222 2.154566 13.060064 3.916225 43 H 3.358236 7.321104 8.669681 7.726145 5.769652 44 H 7.263483 2.101868 2.150597 12.349528 4.910897 45 H 4.092024 8.461267 10.130273 5.636019 7.099438 46 H 2.467201 5.921881 8.080690 5.652868 4.798538 47 H 5.842342 9.916168 11.769803 3.487705 8.899980 48 H 4.860252 7.881238 10.081368 3.488091 7.217799 11 12 13 14 15 11 C 0.000000 12 C 2.543394 0.000000 13 C 2.520869 2.530363 0.000000 14 C 1.530741 3.901541 3.062199 0.000000 15 C 1.507383 2.886796 3.860663 2.489366 0.000000 16 C 3.168255 3.064636 1.393494 3.846993 4.492617 17 C 3.546597 3.661974 1.395460 3.582224 4.887799 18 C 3.670590 4.418255 5.878876 4.269221 2.216249 19 C 4.441678 4.372789 2.449508 4.860355 5.827720 20 C 4.721127 4.817433 2.436658 4.643229 6.143562 21 C 4.797863 2.528264 3.431183 6.003719 5.391096 22 C 3.914188 4.501280 6.160123 4.777144 2.434857 23 C 5.056295 5.075263 2.789211 5.165789 6.511439 24 C 4.938951 5.563795 7.017535 5.310681 3.584805 25 C 5.598203 3.473261 4.010748 6.515433 6.178963 26 C 6.158715 6.710669 8.315325 6.567651 4.720251 27 C 5.222329 5.812328 7.020952 5.361532 4.125836 28 C 7.353197 7.848670 9.419957 7.641169 5.971035 29 C 6.585548 7.093395 8.294838 6.628172 5.511511 30 C 7.535517 8.014653 9.410298 7.666509 6.300528 31 C 8.919400 9.352178 10.718736 8.978410 7.720761 32 H 1.095126 2.809137 2.640984 2.159847 2.117401 33 H 2.859076 1.092781 3.454933 4.186541 2.640140 34 H 2.721235 1.089930 2.898098 4.204006 3.028088 35 H 2.159654 4.168640 3.514236 1.090446 2.735107 36 H 2.170109 4.239959 2.693444 1.092373 3.443212 37 H 2.162448 4.697365 4.011354 1.092032 2.723081 38 H 3.226891 2.448000 2.688621 3.763442 3.749341 39 H 3.731381 3.917775 2.132991 3.571889 4.906905 40 H 5.160549 5.044328 3.426020 5.653623 6.478211 41 H 5.601747 5.737208 3.423532 5.338209 6.998018 42 H 4.941449 2.861271 3.751274 6.230920 5.524763 43 H 4.949147 5.359090 7.156576 5.826110 3.494499 44 H 6.457872 4.456315 4.798142 7.242508 7.037308 45 H 6.334257 6.883205 8.582562 6.862087 4.839553 46 H 4.576300 5.201238 6.168511 4.618833 3.724507 47 H 8.291068 8.757997 10.408380 8.610324 6.866665 48 H 7.056884 7.529415 8.545658 6.968515 6.149174 16 17 18 19 20 16 C 0.000000 17 C 2.373087 0.000000 18 C 6.631525 6.767323 0.000000 19 C 1.383831 2.789410 7.989052 0.000000 20 C 2.755843 1.392028 8.106462 2.427815 0.000000 21 C 3.399554 4.188196 6.862617 4.127615 4.808123 22 C 6.648349 7.246042 1.368299 8.003641 8.519614 23 C 2.362499 2.386245 8.615941 1.386728 1.385422 24 C 7.907604 7.745387 1.475053 9.255342 9.116625 25 C 4.531858 4.157768 7.379789 5.129254 4.790334 26 C 9.122835 9.106310 2.508230 10.484595 10.473323 27 C 8.094577 7.514548 2.483810 9.391612 8.887422 28 C 10.318205 10.100167 3.778987 11.671561 11.478772 29 C 9.417773 8.685816 3.763242 10.696563 10.046179 30 C 10.449891 9.912116 4.266758 11.767449 11.285330 31 C 11.803784 11.137759 5.704849 13.105988 12.499747 32 H 2.765236 3.841925 4.315324 3.983814 4.806271 33 H 4.122827 4.471246 3.651883 5.449178 5.722982 34 H 2.942442 4.211383 4.670925 4.230845 5.211459 35 H 4.558202 3.777761 4.067690 5.575618 4.938686 36 H 3.390379 2.954818 5.334451 4.165586 3.801810 37 H 4.579514 4.587079 4.291652 5.536876 5.538734 38 H 3.964230 2.856766 4.914655 5.015082 4.170671 39 H 3.354520 1.083656 6.547167 3.873024 2.148861 40 H 2.153663 3.872019 8.653314 1.082655 3.413037 41 H 3.838865 2.167470 8.870132 3.400136 1.083191 42 H 3.332123 4.695233 7.086484 3.994961 5.206581 43 H 7.563421 8.280957 2.213268 8.910048 9.542820 44 H 5.406231 4.677447 8.121605 5.875926 5.193425 45 H 9.246881 9.498338 2.735530 10.611683 10.839948 46 H 7.324760 6.548541 2.671915 8.577106 7.910657 47 H 11.254853 11.133976 4.655674 12.617023 12.511181 48 H 9.756680 8.769397 4.633400 10.980000 10.095138 21 22 23 24 25 21 C 0.000000 22 C 6.831160 0.000000 23 C 4.757867 8.823320 0.000000 24 C 7.924915 2.537095 9.767266 0.000000 25 C 2.090771 7.698512 5.219576 8.155598 0.000000 26 C 9.009640 3.024030 11.071063 1.401177 9.321843 27 C 8.087352 3.766334 9.712265 1.400713 7.969366 28 C 10.084098 4.405728 12.173536 2.421789 10.193779 29 C 9.266815 4.947890 10.947024 2.421644 8.969003 30 C 10.199579 5.203958 12.116968 2.791852 10.032820 31 C 11.461030 6.617898 13.394076 4.229959 11.150561 32 H 4.770738 4.231338 4.834854 5.697050 5.925144 33 H 3.246770 3.813524 6.102677 4.681527 3.888171 34 H 2.643485 4.435917 5.189864 5.960637 4.134364 35 H 6.320452 4.866919 5.701775 4.858476 6.509544 36 H 5.986467 5.798918 4.307489 6.372972 6.460490 37 H 6.876038 4.679945 5.932582 5.331865 7.535511 38 H 3.771610 5.620314 5.061285 5.617483 3.252693 39 H 4.684269 7.216514 3.372771 7.354049 4.244382 40 H 4.578329 8.519604 2.162821 9.983485 5.826329 41 H 5.646083 9.387811 2.141177 9.782087 5.306556 42 H 1.081178 6.853689 4.882417 8.263177 3.151685 43 H 7.550237 1.079872 9.793417 2.941858 8.483943 44 H 3.134985 8.548973 5.753176 8.768845 1.080450 45 H 9.156568 2.728802 11.316233 2.161696 9.690851 46 H 7.440659 4.029281 8.800721 2.146219 7.206304 47 H 10.959627 5.070325 13.168553 3.406346 11.131524 48 H 9.594656 5.890041 11.098834 3.406452 9.071242 26 27 28 29 30 26 C 0.000000 27 C 2.416383 0.000000 28 C 1.385771 2.791278 0.000000 29 C 2.790438 1.386813 2.428044 0.000000 30 C 2.407517 2.408020 1.400094 1.399082 0.000000 31 C 3.721773 3.722896 2.455602 2.455624 1.438107 32 H 6.806186 6.150473 8.075828 7.529431 8.390955 33 H 5.784024 4.955888 6.881437 6.199573 7.059176 34 H 6.992712 6.425723 8.223898 7.746478 8.555112 35 H 6.178443 4.656477 7.118167 5.839450 6.972059 36 H 7.649007 6.344756 8.705551 7.579624 8.674475 37 H 6.462355 5.534707 7.555578 6.775197 7.691045 38 H 6.957070 5.257926 7.818079 6.346766 7.551865 39 H 8.744906 6.944128 9.630830 8.023455 9.309768 40 H 11.154495 10.226557 12.389852 11.558335 12.574065 41 H 11.163229 9.422786 12.095134 10.502645 11.794347 42 H 9.278092 8.587419 10.432409 9.821761 10.678501 43 H 2.917807 4.303756 4.248523 5.302224 5.278023 44 H 9.941687 8.438568 10.712679 9.329002 10.431659 45 H 1.084585 3.403792 2.134231 3.874893 3.386334 46 H 3.394079 1.083604 3.874795 2.149139 3.394984 47 H 2.149517 3.875359 1.084118 3.408592 2.156378 48 H 3.874619 2.150693 3.408488 1.084211 2.154975 31 32 33 34 35 31 C 0.000000 32 H 9.800184 0.000000 33 H 8.384321 3.332470 0.000000 34 H 9.933501 2.564994 1.782786 0.000000 35 H 8.220650 3.061696 4.261922 4.696764 0.000000 36 H 9.958695 2.504169 4.745247 4.524656 1.777711 37 H 9.003654 2.488934 4.907380 4.832240 1.774825 38 H 8.731700 4.038557 2.563298 3.505524 3.446776 39 H 10.466698 4.295154 4.513217 4.671189 3.443791 40 H 13.939093 4.519893 6.127573 4.697155 6.462683 41 H 12.944756 5.779925 6.577928 6.219187 5.489328 42 H 11.986781 4.679056 3.638112 2.535644 6.706350 43 H 6.620325 5.167854 4.628966 5.197782 5.929493 44 H 11.461084 6.865198 4.777560 5.186107 7.123820 45 H 4.587661 6.827244 5.992004 6.998772 6.634084 46 H 4.601847 5.588611 4.449735 5.924400 3.815734 47 H 2.673548 8.952078 7.777879 9.065188 8.133019 48 H 2.673103 8.065324 6.683746 8.285733 6.068059 36 37 38 39 40 36 H 0.000000 37 H 1.774228 0.000000 38 H 3.959075 4.798868 0.000000 39 H 3.084795 4.626157 2.395778 0.000000 40 H 4.987335 6.207775 5.990303 4.955613 0.000000 41 H 4.456310 6.226683 4.730838 2.502868 4.297054 42 H 6.208352 6.992561 4.582455 5.348456 4.208412 43 H 6.843607 5.657486 6.598432 8.271469 9.359676 44 H 7.146513 8.296516 3.770176 4.606190 6.601514 45 H 7.949624 6.661949 7.479031 9.249054 11.193728 46 H 5.527207 4.944361 4.334744 5.921442 9.463711 47 H 9.686393 8.461374 8.853133 10.690757 13.298210 48 H 7.834331 7.198801 6.437784 8.001750 11.898376 41 42 43 44 45 41 H 0.000000 42 H 6.130530 0.000000 43 H 10.429950 7.504165 0.000000 44 H 5.510404 4.167953 9.337693 0.000000 45 H 11.601265 9.303050 2.269718 10.389992 0.000000 46 H 8.400435 8.008167 4.772255 7.644070 4.294738 47 H 13.148477 11.261152 4.705565 11.660827 2.462134 48 H 10.447186 10.240381 6.321962 9.316497 4.959040 46 47 48 46 H 0.000000 47 H 4.958894 0.000000 48 H 2.485761 4.300887 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2893849 0.0618054 0.0598614 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3108.1289396728 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : TetraHydroFuran, Eps= 7.425700 Eps(inf)= 1.974025 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-44069.chk" B after Tr= 0.000001 -0.000001 -0.000002 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= 41270043. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 492. Iteration 1 A*A^-1 deviation from orthogonality is 2.23D-15 for 2305 2042. Iteration 1 A^-1*A deviation from unit magnitude is 4.22D-15 for 241. Iteration 1 A^-1*A deviation from orthogonality is 2.11D-15 for 1471 492. Error on total polarization charges = 0.00945 SCF Done: E(RM062X) = -1794.88001253 A.U. after 4 cycles NFock= 4 Conv=0.36D-08 -V/T= 2.0070 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000485 -0.000002939 -0.000001776 2 9 0.000000360 -0.000002406 -0.000000335 3 9 -0.000000297 0.000001258 0.000000013 4 8 -0.000000246 0.000001347 0.000000594 5 7 -0.000000059 -0.000000929 0.000003051 6 7 -0.000000316 -0.000000379 -0.000001220 7 7 -0.000000418 0.000000063 0.000003735 8 7 -0.000000336 -0.000001434 0.000005096 9 7 -0.000000465 0.000002717 -0.000000290 10 6 -0.000000003 -0.000000064 0.000000233 11 6 0.000000179 -0.000000368 -0.000001625 12 6 0.000000102 -0.000001417 0.000001312 13 6 -0.000000214 0.000000277 0.000000214 14 6 -0.000000024 0.000001072 -0.000002775 15 6 0.000000552 -0.000001092 -0.000002062 16 6 0.000000423 -0.000000857 -0.000000313 17 6 -0.000000323 0.000001907 0.000000351 18 6 0.000000275 -0.000000882 -0.000001281 19 6 -0.000000171 -0.000000612 -0.000000385 20 6 -0.000000224 0.000002271 0.000000286 21 6 0.000000175 -0.000001980 0.000003584 22 6 0.000000527 -0.000003058 -0.000001754 23 6 -0.000000004 0.000000964 0.000000306 24 6 0.000000178 -0.000000364 -0.000001196 25 6 0.000000079 0.000000188 0.000004992 26 6 0.000000361 -0.000001092 -0.000001581 27 6 -0.000000067 0.000001392 -0.000000941 28 6 0.000000059 -0.000000281 -0.000001531 29 6 -0.000000130 0.000002058 -0.000000405 30 6 -0.000000081 0.000001248 -0.000000726 31 6 -0.000000314 0.000002139 -0.000000567 32 1 0.000000278 -0.000001497 -0.000002042 33 1 0.000000025 -0.000001378 0.000001576 34 1 0.000000284 -0.000002552 0.000000883 35 1 -0.000000120 0.000002001 -0.000002432 36 1 -0.000000021 0.000001458 -0.000002824 37 1 0.000000199 0.000000684 -0.000004106 38 1 -0.000000265 0.000001578 0.000001765 39 1 -0.000000458 0.000002889 0.000000614 40 1 0.000000293 -0.000001613 -0.000000343 41 1 -0.000000505 0.000003477 0.000000577 42 1 0.000000212 -0.000003113 0.000003170 43 1 0.000000673 -0.000003736 -0.000001792 44 1 -0.000000583 0.000001083 0.000005969 45 1 0.000000435 -0.000002373 -0.000001938 46 1 -0.000000231 0.000001943 -0.000000490 47 1 0.000000201 -0.000000967 -0.000001532 48 1 -0.000000478 0.000003370 -0.000000058 ------------------------------------------------------------------- Cartesian Forces: Max 0.000005969 RMS 0.000001635 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 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 23 DE= -9.09D-13 DEPred=-1.20D-11 R= 7.59D-02 Trust test= 7.59D-02 RLast= 5.44D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 -1 0 0 0 0 0 -1 0 0 0 0 0 -1 1 1 0 1 ITU= 0 0 0 Eigenvalues --- 0.00141 0.00264 0.00416 0.00521 0.00530 Eigenvalues --- 0.00797 0.00923 0.01258 0.01423 0.01482 Eigenvalues --- 0.01548 0.01809 0.01878 0.02084 0.02099 Eigenvalues --- 0.02122 0.02148 0.02155 0.02184 0.02186 Eigenvalues --- 0.02193 0.02200 0.02210 0.02212 0.02232 Eigenvalues --- 0.02238 0.02257 0.02273 0.02281 0.02306 Eigenvalues --- 0.02482 0.02504 0.02512 0.02799 0.04014 Eigenvalues --- 0.04876 0.05108 0.05208 0.05620 0.05640 Eigenvalues --- 0.05720 0.05810 0.06328 0.06707 0.07027 Eigenvalues --- 0.07716 0.08258 0.08418 0.09275 0.12448 Eigenvalues --- 0.14520 0.14869 0.15880 0.15948 0.15997 Eigenvalues --- 0.16000 0.16002 0.16003 0.16005 0.16009 Eigenvalues --- 0.16029 0.16071 0.16192 0.16371 0.17245 Eigenvalues --- 0.17557 0.19213 0.20376 0.21165 0.22004 Eigenvalues --- 0.22484 0.22729 0.23483 0.23972 0.24117 Eigenvalues --- 0.24257 0.24517 0.24890 0.24991 0.25069 Eigenvalues --- 0.25235 0.25552 0.25967 0.26469 0.27452 Eigenvalues --- 0.28207 0.28824 0.29474 0.30457 0.31506 Eigenvalues --- 0.32482 0.32891 0.33826 0.34066 0.34543 Eigenvalues --- 0.34560 0.34575 0.34721 0.34898 0.35151 Eigenvalues --- 0.35473 0.35486 0.35531 0.35602 0.35638 Eigenvalues --- 0.35647 0.35715 0.35928 0.36120 0.36291 Eigenvalues --- 0.37023 0.39973 0.40216 0.41916 0.42650 Eigenvalues --- 0.43151 0.43436 0.44465 0.45862 0.46303 Eigenvalues --- 0.46727 0.47038 0.47281 0.47503 0.47643 Eigenvalues --- 0.48107 0.49241 0.49483 0.50841 0.52443 Eigenvalues --- 0.53050 0.53515 0.54800 0.56803 0.61328 Eigenvalues --- 0.64432 0.66570 1.30421 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 23 22 21 20 19 18 17 16 15 14 RFO step: Lambda=-6.48959470D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.40709980D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00003998 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29779 0.00000 0.00000 0.00000 0.00000 3.29779 R2 3.24217 0.00000 0.00000 -0.00000 -0.00000 3.24217 R3 2.55464 0.00000 0.00000 0.00000 0.00000 2.55464 R4 2.53213 0.00000 0.00000 0.00000 0.00000 2.53213 R5 2.65871 0.00000 0.00000 -0.00000 -0.00000 2.65871 R6 1.83934 0.00000 0.00000 0.00000 0.00000 1.83934 R7 2.54915 -0.00000 0.00000 -0.00000 -0.00000 2.54915 R8 2.74124 -0.00000 0.00000 -0.00000 -0.00000 2.74124 R9 2.53557 -0.00000 0.00000 -0.00000 -0.00000 2.53557 R10 2.44885 -0.00000 0.00000 -0.00000 -0.00000 2.44885 R11 2.60878 0.00000 0.00000 0.00000 0.00000 2.60878 R12 2.49833 -0.00000 0.00000 -0.00000 -0.00000 2.49833 R13 2.49887 -0.00000 0.00000 -0.00000 -0.00000 2.49887 R14 2.56132 0.00000 0.00000 0.00000 0.00000 2.56132 R15 2.18818 -0.00000 0.00000 -0.00000 -0.00000 2.18818 R16 2.93982 -0.00000 0.00000 0.00000 0.00000 2.93982 R17 2.92475 0.00000 0.00000 0.00000 0.00000 2.92475 R18 2.89469 0.00000 0.00000 -0.00000 -0.00000 2.89469 R19 2.89268 0.00000 0.00000 -0.00000 -0.00000 2.89268 R20 2.84854 0.00000 0.00000 0.00000 0.00000 2.84854 R21 2.06949 0.00000 0.00000 0.00000 0.00000 2.06949 R22 2.06506 -0.00000 0.00000 -0.00000 -0.00000 2.06506 R23 2.05967 -0.00000 0.00000 -0.00000 -0.00000 2.05967 R24 2.63332 -0.00000 0.00000 -0.00000 -0.00000 2.63332 R25 2.63704 0.00000 0.00000 0.00000 0.00000 2.63704 R26 2.06065 0.00000 0.00000 -0.00000 -0.00000 2.06065 R27 2.06429 -0.00000 0.00000 0.00000 0.00000 2.06429 R28 2.06364 -0.00000 0.00000 -0.00000 -0.00000 2.06364 R29 2.61506 0.00000 0.00000 0.00000 0.00000 2.61506 R30 2.63055 -0.00000 0.00000 -0.00000 -0.00000 2.63055 R31 2.04781 -0.00000 0.00000 -0.00000 -0.00000 2.04781 R32 2.58571 -0.00000 0.00000 0.00000 0.00000 2.58571 R33 2.78745 0.00000 0.00000 0.00000 0.00000 2.78745 R34 2.62054 -0.00000 0.00000 -0.00000 -0.00000 2.62054 R35 2.04592 0.00000 0.00000 0.00000 0.00000 2.04592 R36 2.61807 0.00000 0.00000 0.00000 0.00000 2.61807 R37 2.04693 -0.00000 0.00000 -0.00000 -0.00000 2.04693 R38 2.04313 0.00000 0.00000 -0.00000 -0.00000 2.04313 R39 2.04066 0.00000 0.00000 0.00000 0.00000 2.04066 R40 2.64784 0.00000 0.00000 0.00000 0.00000 2.64784 R41 2.64696 0.00000 0.00000 0.00000 0.00000 2.64696 R42 2.04176 0.00000 0.00000 0.00000 0.00000 2.04176 R43 2.61873 -0.00000 0.00000 -0.00000 -0.00000 2.61873 R44 2.04957 0.00000 0.00000 -0.00000 -0.00000 2.04957 R45 2.62070 -0.00000 0.00000 0.00000 0.00000 2.62070 R46 2.04771 0.00000 0.00000 -0.00000 -0.00000 2.04771 R47 2.64580 -0.00000 0.00000 -0.00000 -0.00000 2.64579 R48 2.04869 -0.00000 0.00000 -0.00000 -0.00000 2.04869 R49 2.64388 -0.00000 0.00000 -0.00000 -0.00000 2.64388 R50 2.04886 -0.00000 0.00000 -0.00000 -0.00000 2.04886 R51 2.71763 -0.00000 0.00000 -0.00000 -0.00000 2.71763 A1 1.56070 0.00000 0.00000 0.00000 0.00000 1.56070 A2 1.87626 0.00000 0.00000 0.00000 0.00000 1.87626 A3 2.09755 -0.00000 0.00000 -0.00000 -0.00000 2.09755 A4 1.91305 0.00000 0.00000 0.00000 0.00000 1.91305 A5 2.26402 -0.00000 0.00000 0.00000 0.00000 2.26402 A6 1.95065 0.00000 0.00000 0.00000 0.00000 1.95065 A7 1.79294 -0.00000 0.00000 -0.00000 -0.00000 1.79294 A8 1.79177 -0.00000 0.00000 -0.00000 -0.00000 1.79177 A9 1.87158 -0.00000 0.00000 -0.00000 -0.00000 1.87158 A10 1.90138 0.00000 0.00000 0.00000 0.00000 1.90138 A11 1.92961 0.00000 0.00000 -0.00000 -0.00000 1.92961 A12 1.92125 -0.00000 0.00000 -0.00000 -0.00000 1.92125 A13 1.91053 0.00000 0.00000 0.00000 0.00000 1.91053 A14 1.92867 -0.00000 0.00000 0.00000 0.00000 1.92867 A15 1.94042 -0.00000 0.00000 -0.00000 -0.00000 1.94042 A16 1.94841 -0.00000 0.00000 -0.00000 -0.00000 1.94841 A17 1.85779 0.00000 0.00000 0.00000 0.00000 1.85779 A18 1.92060 0.00000 0.00000 0.00000 0.00000 1.92060 A19 1.91218 -0.00000 0.00000 -0.00000 -0.00000 1.91218 A20 1.88230 -0.00000 0.00000 -0.00000 -0.00000 1.88230 A21 1.92779 0.00000 0.00000 0.00000 0.00000 1.92779 A22 1.89952 -0.00000 0.00000 -0.00000 -0.00000 1.89952 A23 1.87792 -0.00000 0.00000 -0.00000 -0.00000 1.87792 A24 1.89321 -0.00000 0.00000 -0.00000 -0.00000 1.89321 A25 1.95321 -0.00000 0.00000 0.00000 0.00000 1.95321 A26 1.91160 0.00000 0.00000 -0.00000 -0.00000 1.91160 A27 2.13273 -0.00000 0.00000 0.00000 0.00000 2.13273 A28 2.11511 0.00000 0.00000 -0.00000 -0.00000 2.11511 A29 2.03535 0.00000 0.00000 -0.00000 -0.00000 2.03535 A30 1.91670 0.00000 0.00000 0.00000 0.00000 1.91670 A31 1.92914 0.00000 0.00000 0.00000 0.00000 1.92914 A32 1.91892 0.00000 0.00000 0.00000 0.00000 1.91892 A33 1.90342 -0.00000 0.00000 -0.00000 -0.00000 1.90342 A34 1.89931 -0.00000 0.00000 -0.00000 -0.00000 1.89931 A35 1.89591 -0.00000 0.00000 -0.00000 -0.00000 1.89591 A36 1.98871 -0.00000 0.00000 -0.00000 -0.00000 1.98871 A37 2.11410 -0.00000 0.00000 -0.00000 -0.00000 2.11410 A38 2.18037 0.00000 0.00000 0.00000 0.00000 2.18037 A39 2.07456 0.00000 0.00000 0.00000 0.00000 2.07456 A40 2.04856 -0.00000 0.00000 -0.00000 -0.00000 2.04856 A41 2.16003 0.00000 0.00000 0.00000 0.00000 2.16003 A42 2.12733 0.00000 0.00000 0.00000 0.00000 2.12733 A43 2.06255 0.00000 0.00000 0.00000 0.00000 2.06255 A44 2.09328 -0.00000 0.00000 -0.00000 -0.00000 2.09328 A45 2.00332 -0.00000 0.00000 -0.00000 -0.00000 2.00332 A46 2.07576 0.00000 0.00000 -0.00000 -0.00000 2.07576 A47 2.20407 -0.00000 0.00000 0.00000 0.00000 2.20407 A48 2.04232 -0.00000 0.00000 -0.00000 -0.00000 2.04232 A49 2.11491 -0.00000 0.00000 -0.00000 -0.00000 2.11491 A50 2.12595 0.00000 0.00000 0.00000 0.00000 2.12595 A51 2.06721 -0.00000 0.00000 -0.00000 -0.00000 2.06721 A52 2.12494 0.00000 0.00000 0.00000 0.00000 2.12494 A53 2.09104 0.00000 0.00000 -0.00000 -0.00000 2.09104 A54 1.92546 0.00000 0.00000 -0.00000 -0.00000 1.92546 A55 2.13947 0.00000 0.00000 0.00000 0.00000 2.13947 A56 2.21823 -0.00000 0.00000 -0.00000 -0.00000 2.21823 A57 1.92136 -0.00000 0.00000 0.00000 0.00000 1.92136 A58 2.11012 0.00000 0.00000 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0.00000 0.00000 0.00000 0.00000 2.09307 A78 2.08775 0.00000 0.00000 0.00000 0.00000 2.08775 A79 2.10330 -0.00000 0.00000 -0.00000 -0.00000 2.10330 A80 2.09214 0.00000 0.00000 0.00000 0.00000 2.09214 A81 2.09996 0.00000 0.00000 -0.00000 -0.00000 2.09996 A82 2.09098 -0.00000 0.00000 0.00000 0.00000 2.09098 A83 2.09224 -0.00000 0.00000 0.00000 0.00000 2.09224 A84 3.14138 -0.00000 0.00000 -0.00000 -0.00000 3.14138 A85 3.14152 -0.00000 0.00000 -0.00000 -0.00000 3.14152 D1 0.00627 -0.00000 0.00000 -0.00001 -0.00001 0.00627 D2 -3.13702 0.00000 0.00000 0.00000 0.00000 -3.13701 D3 -0.00629 0.00000 0.00000 0.00001 0.00001 -0.00628 D4 3.12630 -0.00000 0.00000 0.00001 0.00001 3.12630 D5 -2.89544 0.00000 0.00000 0.00000 0.00000 -2.89544 D6 -0.81657 -0.00000 0.00000 0.00000 0.00000 -0.81657 D7 1.30604 0.00000 0.00000 0.00000 0.00000 1.30604 D8 3.02886 0.00000 0.00000 0.00000 0.00000 3.02887 D9 0.01436 0.00000 0.00000 0.00000 0.00000 0.01436 D10 -1.02058 0.00000 0.00000 0.00000 0.00000 -1.02057 D11 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0.00000 0.00000 0.00000 -0.00457 D121 0.00277 0.00000 0.00000 0.00000 0.00000 0.00277 D122 3.14114 0.00000 0.00000 0.00000 0.00000 3.14114 D123 -3.14044 -0.00000 0.00000 -0.00000 -0.00000 -3.14044 D124 -0.00206 0.00000 0.00000 0.00000 0.00000 -0.00206 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000263 0.000006 NO RMS Displacement 0.000040 0.000004 NO Predicted change in Energy=-2.024859D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.754061 -1.556168 2.612417 2 9 0 -3.553497 -0.916312 1.743568 3 9 0 -6.941344 -0.984593 -1.483168 4 8 0 -0.784396 0.301697 -1.226883 5 7 0 -2.197465 2.004082 0.781224 6 7 0 1.567654 -1.039568 0.239323 7 7 0 -1.989660 2.741066 -0.329336 8 7 0 -3.821790 3.467819 0.764228 9 7 0 8.692212 0.789807 -1.727318 10 6 0 -1.505907 -0.181838 -0.120058 11 6 0 -0.868396 -1.541093 0.287583 12 6 0 -1.382544 0.832737 1.042193 13 6 0 -2.976643 -0.398238 -0.489567 14 6 0 -0.781965 -2.492237 -0.908672 15 6 0 0.496940 -1.353675 0.898266 16 6 0 -3.934258 -0.760057 0.455888 17 6 0 -3.422266 -0.242396 -1.802747 18 6 0 2.666613 -0.934886 1.068261 19 6 0 -5.270401 -0.963004 0.158357 20 6 0 -4.754784 -0.437302 -2.155096 21 6 0 -3.298924 2.440005 1.411375 22 6 0 2.412608 -1.177134 2.390774 23 6 0 -5.654075 -0.794277 -1.163512 24 6 0 3.971117 -0.574312 0.481715 25 6 0 -2.987393 3.607764 -0.294677 26 6 0 5.155676 -0.667600 1.224289 27 6 0 4.030139 -0.128884 -0.844976 28 6 0 6.372300 -0.315617 0.661889 29 6 0 5.242503 0.224091 -1.418416 30 6 0 6.417055 0.132568 -0.663777 31 6 0 7.677346 0.496648 -1.253067 32 1 0 -1.521976 -1.972922 1.052867 33 1 0 -0.337298 1.141076 1.123176 34 1 0 -1.711321 0.407155 1.990208 35 1 0 -0.120402 -2.072931 -1.667348 36 1 0 -1.770856 -2.649577 -1.345268 37 1 0 -0.384180 -3.457690 -0.588985 38 1 0 -1.022319 1.238088 -1.344988 39 1 0 -2.696936 0.030375 -2.560245 40 1 0 -5.980195 -1.239396 0.927733 41 1 0 -5.097974 -0.317315 -3.175452 42 1 0 -3.666307 1.987485 2.321980 43 1 0 3.091404 -1.146339 3.230066 44 1 0 -3.109529 4.364488 -1.056139 45 1 0 5.133576 -1.029370 2.246521 46 1 0 3.112430 -0.061542 -1.417227 47 1 0 7.287266 -0.390936 1.238496 48 1 0 5.285702 0.571073 -2.444696 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.440650 0.000000 3 F 8.736119 4.679102 0.000000 4 O 4.534174 4.239699 6.295095 0.000000 5 N 4.973947 3.360600 6.046821 2.987871 0.000000 6 N 2.561325 5.338927 8.681765 3.079106 4.871713 7 N 5.886267 4.485414 6.303256 2.865096 1.348952 8 N 7.042348 4.500188 5.882718 4.818155 2.186606 9 N 9.346183 12.841934 15.735824 9.502357 11.240654 10 C 3.802980 2.864469 5.660959 1.406927 2.463496 11 C 2.835040 3.117693 6.350271 2.386741 3.818163 12 C 3.568970 2.874742 6.370274 2.405928 1.450604 13 C 4.988111 2.363907 4.129154 2.416503 2.827219 14 C 3.953943 4.147204 6.367180 2.811997 5.007621 15 C 1.745116 4.160752 7.818920 2.983008 4.306744 16 C 5.221565 1.351856 3.585097 3.725676 3.280664 17 C 6.217828 3.612165 3.610664 2.754272 3.636442 18 C 2.535402 6.256689 9.941081 4.325076 5.690270 19 C 6.532105 2.337270 2.342461 4.862365 4.316770 20 C 7.370781 4.107569 2.352033 4.143872 4.595891 21 C 5.817094 3.382310 5.776977 4.225590 1.341764 22 C 1.715684 6.006772 10.126248 5.049279 5.827826 23 C 7.476786 3.588654 1.339948 4.991888 4.853965 24 C 3.981631 7.637347 11.095535 5.128509 6.692475 25 C 7.008272 4.994215 6.175433 4.080721 2.086467 26 C 4.700071 8.728184 12.400350 6.498633 7.835998 27 C 4.972263 8.051841 11.023292 4.848815 6.780643 28 C 6.075207 10.002615 13.501922 7.427438 8.878970 29 C 6.289917 9.416384 12.243824 6.030441 7.959893 30 C 6.756832 10.310547 13.430051 7.225413 8.933115 31 C 8.190721 11.709318 14.695343 8.464028 10.194243 32 H 2.790380 2.391772 6.064472 3.303812 4.043097 33 H 3.268644 3.868032 7.411135 2.535198 2.078926 34 H 3.212458 2.281668 6.430742 3.349624 2.061105 35 H 4.398650 4.975768 6.909678 2.504747 5.189580 36 H 4.820168 3.965215 5.433703 3.114022 5.134249 37 H 3.893630 4.684440 7.064855 3.834068 5.915778 38 H 5.159888 4.537343 6.324101 0.973337 2.547252 39 H 6.417393 4.489178 4.495025 2.347185 3.912851 40 H 6.949008 2.580471 2.607907 5.832123 4.985044 41 H 8.323490 5.190468 2.589806 4.773578 5.427441 42 H 5.672873 2.962993 5.834232 4.872548 2.128780 43 H 2.452065 6.813024 11.085881 6.081367 6.625263 44 H 7.964911 5.993523 6.593771 4.684194 3.127184 45 H 4.426234 8.702355 12.637890 6.989897 8.068028 46 H 4.902433 7.426698 10.096273 3.918345 6.106961 47 H 6.777034 10.865232 14.498732 8.468150 9.793127 48 H 7.115850 9.893701 12.363061 6.196912 8.273926 6 7 8 9 10 6 N 0.000000 7 N 5.222170 0.000000 8 N 7.045437 2.254053 0.000000 9 N 7.614040 10.948248 13.037629 0.000000 10 C 3.211174 2.970048 4.411947 10.369619 0.000000 11 C 2.487609 4.469307 5.834288 10.044807 1.555687 12 C 3.585219 2.427221 3.601506 10.448575 1.547711 13 C 4.646851 3.294698 4.151225 11.794305 1.531806 14 C 2.991463 5.402001 6.896477 10.059921 2.546359 15 C 1.295877 4.945411 6.474272 8.868522 2.534084 16 C 5.513263 4.081164 4.240596 12.907215 2.561823 17 C 5.450215 3.622754 4.529313 12.158606 2.550988 18 C 1.380509 6.094815 7.847013 6.862774 4.403306 19 C 6.838963 4.972046 4.700824 14.197981 3.854756 20 C 6.787429 4.591442 4.964162 13.509644 3.842114 21 C 6.096287 2.198837 1.322343 12.504474 3.526224 22 C 2.315515 6.490859 7.942855 7.762794 4.759165 23 C 7.360808 5.159694 5.023835 14.444485 4.321016 24 C 2.460051 6.868799 8.783395 5.387892 5.523944 25 C 6.529266 1.322059 1.355390 12.099856 4.072638 26 C 3.739307 8.067749 9.894859 4.831470 6.813217 27 C 2.840578 6.688832 8.785135 4.832954 5.583558 28 C 4.877221 8.958137 10.874021 3.508884 7.918048 29 C 4.224861 7.734690 9.871530 3.509408 6.884152 30 C 5.070126 8.808460 10.862644 2.596039 7.947818 31 C 6.474220 9.967031 12.046886 1.157933 9.277726 32 H 3.328485 4.934662 5.913892 10.940371 2.141026 33 H 3.027416 2.720305 4.205266 9.475270 2.159023 34 H 3.988770 3.302257 3.914686 11.054407 2.200530 35 H 2.748230 5.334695 7.093148 9.266122 2.808908 36 H 4.030969 5.489902 6.788139 11.020486 2.767864 37 H 3.216063 6.408554 7.849269 10.085530 3.494191 38 H 3.795487 2.055782 4.154218 9.732381 1.936621 39 H 5.212398 3.581207 4.912579 11.444789 2.723618 40 H 7.581812 5.774831 5.181054 15.048139 4.715459 41 H 7.524157 5.207272 5.610433 13.910141 4.717704 42 H 6.394909 3.226222 2.154566 13.060024 3.916228 43 H 3.358237 7.321097 8.669663 7.726148 5.769650 44 H 7.263477 2.101868 2.150597 12.349490 4.910900 45 H 4.092034 8.461189 10.130176 5.636018 7.099418 46 H 2.467190 5.921945 8.080751 5.652868 4.798557 47 H 5.842348 9.916092 11.769709 3.487704 8.899960 48 H 4.860247 7.881275 10.081405 3.488092 7.217809 11 12 13 14 15 11 C 0.000000 12 C 2.543394 0.000000 13 C 2.520869 2.530363 0.000000 14 C 1.530741 3.901540 3.062203 0.000000 15 C 1.507383 2.886792 3.860662 2.489367 0.000000 16 C 3.168257 3.064636 1.393493 3.847001 4.492615 17 C 3.546596 3.661975 1.395460 3.582226 4.887800 18 C 3.670591 4.418239 5.878873 4.269227 2.216250 19 C 4.441681 4.372789 2.449508 4.860366 5.827719 20 C 4.721127 4.817433 2.436658 4.643234 6.143563 21 C 4.797865 2.528264 3.431190 6.003724 5.391091 22 C 3.914188 4.501269 6.160119 4.777147 2.434857 23 C 5.056296 5.075263 2.789211 5.165798 6.511439 24 C 4.938952 5.563776 7.017532 5.310688 3.584806 25 C 5.598205 3.473261 4.010754 6.515437 6.178962 26 C 6.158722 6.710625 8.315315 6.567679 4.720255 27 C 5.222324 5.812337 7.020958 5.361515 4.125834 28 C 7.353202 7.848627 9.419947 7.641194 5.971038 29 C 6.585544 7.093398 8.294842 6.628159 5.511509 30 C 7.535518 8.014631 9.410295 7.666516 6.300529 31 C 8.919401 9.352154 10.718733 8.978418 7.720762 32 H 1.095127 2.809141 2.640982 2.159847 2.117401 33 H 2.859075 1.092781 3.454934 4.186537 2.640136 34 H 2.721236 1.089930 2.898099 4.204007 3.028081 35 H 2.159654 4.168636 3.514240 1.090446 2.735109 36 H 2.170109 4.239961 2.693450 1.092373 3.443212 37 H 2.162448 4.697365 4.011358 1.092032 2.723081 38 H 3.226891 2.448000 2.688622 3.763438 3.749343 39 H 3.731379 3.917776 2.132991 3.571887 4.906907 40 H 5.160552 5.044327 3.426020 5.653635 6.478210 41 H 5.601747 5.737209 3.423532 5.338212 6.998020 42 H 4.941451 2.861271 3.751281 6.230927 5.524757 43 H 4.949147 5.359079 7.156571 5.826112 3.494499 44 H 6.457875 4.456315 4.798148 7.242512 7.037308 45 H 6.334270 6.883143 8.582549 6.862131 4.839562 46 H 4.576289 5.201276 6.168527 4.618790 3.724501 47 H 8.291075 8.757940 10.408366 8.610360 6.866670 48 H 7.056877 7.529433 8.545667 6.968488 6.149170 16 17 18 19 20 16 C 0.000000 17 C 2.373087 0.000000 18 C 6.631520 6.767324 0.000000 19 C 1.383832 2.789410 7.989049 0.000000 20 C 2.755843 1.392028 8.106464 2.427815 0.000000 21 C 3.399558 4.188205 6.862597 4.127619 4.808132 22 C 6.648341 7.246041 1.368299 8.003634 8.519612 23 C 2.362499 2.386245 8.615941 1.386728 1.385422 24 C 7.907599 7.745389 1.475053 9.255339 9.116627 25 C 4.531860 4.157778 7.379773 5.129257 4.790343 26 C 9.122822 9.106307 2.508231 10.484586 10.473323 27 C 8.094581 7.514556 2.483811 9.391617 8.887430 28 C 10.318193 10.100164 3.778988 11.671552 11.478772 29 C 9.417776 8.685824 3.763243 10.696567 10.046188 30 C 10.449885 9.912118 4.266759 11.767447 11.285334 31 C 11.803778 11.137761 5.704849 13.105985 12.499751 32 H 2.765236 3.841921 4.315325 3.983814 4.806267 33 H 4.122827 4.471247 3.651864 5.449177 5.722983 34 H 2.942443 4.211384 4.670906 4.230846 5.211460 35 H 4.558209 3.777764 4.067697 5.575628 4.938692 36 H 3.390392 2.954820 5.334456 4.165601 3.801816 37 H 4.579524 4.587080 4.291659 5.536889 5.538739 38 H 3.964231 2.856768 4.914652 5.015082 4.170672 39 H 3.354519 1.083656 6.547170 3.873024 2.148861 40 H 2.153663 3.872019 8.653309 1.082655 3.413037 41 H 3.838865 2.167470 8.870135 3.400136 1.083191 42 H 3.332129 4.695242 7.086462 3.994968 5.206591 43 H 7.563412 8.280955 2.213269 8.910038 9.542818 44 H 5.406234 4.677457 8.121592 5.875929 5.193434 45 H 9.246865 9.498333 2.735531 10.611671 10.839946 46 H 7.324772 6.548556 2.671916 8.577118 7.910670 47 H 11.254836 11.133971 4.655674 12.617011 12.511179 48 H 9.756687 8.769409 4.633401 10.980008 10.095150 21 22 23 24 25 21 C 0.000000 22 C 6.831142 0.000000 23 C 4.757874 8.823316 0.000000 24 C 7.924889 2.537096 9.767266 0.000000 25 C 2.090772 7.698500 5.219582 8.155576 0.000000 26 C 9.009576 3.024026 11.071060 1.401177 9.321780 27 C 8.087365 3.766340 9.712272 1.400713 7.969387 28 C 10.084034 4.405725 12.173533 2.421789 10.193714 29 C 9.266820 4.947895 10.947030 2.421645 8.969015 30 C 10.199547 5.203960 12.116970 2.791853 10.032790 31 C 11.460994 6.617900 13.394077 4.229959 11.150526 32 H 4.770743 4.231338 4.834851 5.697051 5.925148 33 H 3.246768 3.813513 6.102676 4.681503 3.888170 34 H 2.643484 4.435900 5.189865 5.960615 4.134363 35 H 6.320453 4.866924 5.701785 4.858483 6.509545 36 H 5.986477 5.798920 4.307501 6.372978 6.460497 37 H 6.876043 4.679949 5.932592 5.331874 7.535515 38 H 3.771613 5.620315 5.061285 5.617477 3.252697 39 H 4.684278 7.216516 3.372771 7.354053 4.244394 40 H 4.578331 8.519595 2.162821 9.983481 5.826329 41 H 5.646093 9.387811 2.141177 9.782092 5.306567 42 H 1.081178 6.853667 4.882426 8.263149 3.151685 43 H 7.550217 1.079872 9.793410 2.941861 8.483931 44 H 3.134985 8.548964 5.753182 8.768825 1.080451 45 H 9.156477 2.728793 11.316228 2.161696 9.690761 46 H 7.440711 4.029289 8.800732 2.146219 7.206370 47 H 10.959540 5.070320 13.168548 3.406345 11.131435 48 H 9.594685 5.890048 11.098844 3.406452 9.071283 26 27 28 29 30 26 C 0.000000 27 C 2.416383 0.000000 28 C 1.385770 2.791278 0.000000 29 C 2.790437 1.386813 2.428044 0.000000 30 C 2.407517 2.408020 1.400094 1.399081 0.000000 31 C 3.721772 3.722895 2.455602 2.455624 1.438107 32 H 6.806194 6.150468 8.075835 7.529427 8.390957 33 H 5.783969 4.955898 6.881384 6.199575 7.059148 34 H 6.992666 6.425727 8.223853 7.746477 8.555088 35 H 6.178472 4.656458 7.118193 5.839437 6.972067 36 H 7.649033 6.344740 8.705575 7.579613 8.674483 37 H 6.462396 5.534680 7.555615 6.775177 7.691056 38 H 6.957043 5.257942 7.818053 6.346777 7.551855 39 H 8.744906 6.944138 9.630831 8.023465 9.309773 40 H 11.154484 10.226560 12.389842 11.558337 12.574061 41 H 11.163232 9.422795 12.095138 10.502655 11.794354 42 H 9.278027 8.587428 10.432345 9.821763 10.678467 43 H 2.917799 4.303766 4.248518 5.302234 5.278027 44 H 9.941623 8.438592 10.712614 9.329018 10.431629 45 H 1.084585 3.403792 2.134230 3.874893 3.386333 46 H 3.394079 1.083604 3.874795 2.149139 3.394984 47 H 2.149517 3.875359 1.084118 3.408592 2.156378 48 H 3.874618 2.150693 3.408487 1.084211 2.154975 31 32 33 34 35 31 C 0.000000 32 H 9.800185 0.000000 33 H 8.384291 3.332475 0.000000 34 H 9.933475 2.565000 1.782786 0.000000 35 H 8.220659 3.061696 4.261914 4.696762 0.000000 36 H 9.958703 2.504168 4.745246 4.524661 1.777711 37 H 9.003665 2.488934 4.907376 4.832242 1.774825 38 H 8.731687 4.038558 2.563298 3.505525 3.446770 39 H 10.466702 4.295149 4.513218 4.671190 3.443790 40 H 13.939088 4.519894 6.127572 4.697155 6.462694 41 H 12.944764 5.779920 6.577928 6.219189 5.489334 42 H 11.986744 4.679063 3.638110 2.535643 6.706353 43 H 6.620329 5.167853 4.628958 5.197765 5.929497 44 H 11.461049 6.865202 4.777558 5.186107 7.123821 45 H 4.587659 6.827259 5.991928 6.998708 6.634130 46 H 4.601846 5.588600 4.449782 5.924429 3.815685 47 H 2.673548 8.952088 7.777810 9.065131 8.133055 48 H 2.673103 8.065316 6.683766 8.285745 6.068030 36 37 38 39 40 36 H 0.000000 37 H 1.774228 0.000000 38 H 3.959072 4.798864 0.000000 39 H 3.084791 4.626154 2.395780 0.000000 40 H 4.987352 6.207790 5.990303 4.955613 0.000000 41 H 4.456314 6.226687 4.730839 2.502868 4.297054 42 H 6.208365 6.992568 4.582458 5.348465 4.208416 43 H 6.843609 5.657488 6.598434 8.271471 9.359664 44 H 7.146520 8.296519 3.770180 4.606203 6.601514 45 H 7.949667 6.662016 7.478994 9.249053 11.193713 46 H 5.527168 4.944298 4.334790 5.921459 9.463721 47 H 9.686428 8.461427 8.853097 10.690755 13.298195 48 H 7.834305 7.198760 6.437810 8.001764 11.898383 41 42 43 44 45 41 H 0.000000 42 H 6.130541 0.000000 43 H 10.429949 7.504141 0.000000 44 H 5.510415 4.167953 9.337684 0.000000 45 H 11.601268 9.302959 2.269693 10.389901 0.000000 46 H 8.400447 8.008212 4.772270 7.644141 4.294738 47 H 13.148480 11.261065 4.705554 11.660736 2.462132 48 H 10.447199 10.240404 6.321975 9.316544 4.959040 46 47 48 46 H 0.000000 47 H 4.958894 0.000000 48 H 2.485760 4.300886 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2893847 0.0618055 0.0598615 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3108.1293772928 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : TetraHydroFuran, Eps= 7.425700 Eps(inf)= 1.974025 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-44069.chk" B after Tr= -0.000001 0.000000 0.000002 Rot= 1.000000 -0.000002 -0.000000 0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 41270043. Iteration 1 A*A^-1 deviation from unit magnitude is 3.11D-15 for 757. Iteration 1 A*A^-1 deviation from orthogonality is 2.03D-15 for 1309 824. Iteration 1 A^-1*A deviation from unit magnitude is 3.11D-15 for 755. Iteration 1 A^-1*A deviation from orthogonality is 2.00D-15 for 3367 2979. Error on total polarization charges = 0.00945 SCF Done: E(RM062X) = -1794.88001253 A.U. after 4 cycles NFock= 4 Conv=0.40D-08 -V/T= 2.0070 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000553 -0.000003585 -0.000001854 2 9 0.000000381 -0.000002452 -0.000000409 3 9 -0.000000236 0.000001250 0.000000031 4 8 -0.000000141 0.000001486 0.000000569 5 7 -0.000000087 -0.000001307 0.000002913 6 7 -0.000000010 -0.000000302 -0.000001358 7 7 -0.000000113 0.000000539 0.000004018 8 7 0.000000050 -0.000001070 0.000005217 9 7 -0.000000384 0.000002713 -0.000000359 10 6 -0.000000017 0.000000061 0.000000218 11 6 0.000000251 -0.000000548 -0.000001550 12 6 0.000000103 -0.000001414 0.000001323 13 6 -0.000000144 0.000000316 0.000000176 14 6 0.000000003 0.000001059 -0.000002769 15 6 0.000000320 -0.000000605 -0.000001769 16 6 0.000000243 -0.000000814 -0.000000184 17 6 -0.000000317 0.000001924 0.000000316 18 6 0.000000373 -0.000001443 -0.000001532 19 6 -0.000000068 -0.000000623 -0.000000337 20 6 -0.000000312 0.000002260 0.000000319 21 6 -0.000000011 -0.000002065 0.000003506 22 6 0.000000360 -0.000002314 -0.000001658 23 6 -0.000000029 0.000000951 0.000000280 24 6 0.000000103 -0.000000336 -0.000001255 25 6 -0.000000526 -0.000000192 0.000004627 26 6 0.000000279 -0.000001071 -0.000001545 27 6 -0.000000151 0.000001319 -0.000000759 28 6 0.000000108 -0.000000348 -0.000001380 29 6 -0.000000302 0.000002125 -0.000000414 30 6 -0.000000093 0.000001244 -0.000000757 31 6 -0.000000200 0.000002169 -0.000000575 32 1 0.000000300 -0.000001458 -0.000002042 33 1 0.000000108 -0.000001424 0.000001570 34 1 0.000000292 -0.000002592 0.000000896 35 1 -0.000000121 0.000002001 -0.000002420 36 1 -0.000000024 0.000001494 -0.000002820 37 1 0.000000163 0.000000674 -0.000004075 38 1 -0.000000320 0.000001532 0.000001831 39 1 -0.000000438 0.000002903 0.000000610 40 1 0.000000292 -0.000001618 -0.000000369 41 1 -0.000000506 0.000003470 0.000000566 42 1 0.000000198 -0.000003138 0.000003145 43 1 0.000000631 -0.000003708 -0.000001821 44 1 -0.000000545 0.000001055 0.000006008 45 1 0.000000454 -0.000002419 -0.000002002 46 1 -0.000000236 0.000001942 -0.000000484 47 1 0.000000234 -0.000001003 -0.000001555 48 1 -0.000000468 0.000003364 -0.000000086 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006008 RMS 0.000001635 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000235 RMS 0.000000057 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 24 DE= 2.77D-11 DEPred=-2.02D-11 R=-1.37D+00 Trust test=-1.37D+00 RLast= 1.36D-04 DXMaxT set to 5.00D-02 ITU= -1 -1 0 -1 -1 0 0 0 0 0 -1 0 0 0 0 0 -1 1 1 0 ITU= 1 0 0 0 Eigenvalues --- 0.00147 0.00265 0.00409 0.00492 0.00535 Eigenvalues --- 0.00791 0.00924 0.01255 0.01419 0.01485 Eigenvalues --- 0.01553 0.01808 0.01895 0.02084 0.02100 Eigenvalues --- 0.02148 0.02155 0.02172 0.02186 0.02191 Eigenvalues --- 0.02193 0.02201 0.02210 0.02215 0.02230 Eigenvalues --- 0.02237 0.02258 0.02273 0.02281 0.02305 Eigenvalues --- 0.02482 0.02510 0.02532 0.02799 0.04016 Eigenvalues --- 0.04877 0.05115 0.05215 0.05625 0.05641 Eigenvalues --- 0.05720 0.05812 0.06349 0.06670 0.07029 Eigenvalues --- 0.07711 0.08243 0.08410 0.09265 0.12454 Eigenvalues --- 0.14585 0.14899 0.15884 0.15941 0.15997 Eigenvalues --- 0.16000 0.16002 0.16003 0.16006 0.16009 Eigenvalues --- 0.16031 0.16070 0.16189 0.16423 0.17253 Eigenvalues --- 0.17486 0.19259 0.20374 0.21187 0.22003 Eigenvalues --- 0.22486 0.22735 0.23487 0.23970 0.24101 Eigenvalues --- 0.24231 0.24500 0.24888 0.24991 0.25053 Eigenvalues --- 0.25239 0.25602 0.25969 0.26475 0.27452 Eigenvalues --- 0.28208 0.28851 0.29499 0.30490 0.31524 Eigenvalues --- 0.32574 0.32847 0.33822 0.34083 0.34549 Eigenvalues --- 0.34560 0.34578 0.34710 0.34902 0.35145 Eigenvalues --- 0.35472 0.35488 0.35523 0.35604 0.35643 Eigenvalues --- 0.35656 0.35717 0.35923 0.36129 0.36288 Eigenvalues --- 0.37042 0.39891 0.40194 0.41928 0.42656 Eigenvalues --- 0.43123 0.43423 0.44426 0.45887 0.46282 Eigenvalues --- 0.46735 0.47010 0.47282 0.47511 0.47648 Eigenvalues --- 0.48107 0.49308 0.49553 0.50893 0.52495 Eigenvalues --- 0.53091 0.53514 0.54798 0.56824 0.61164 Eigenvalues --- 0.64481 0.66653 1.30461 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 24 23 22 21 20 19 18 17 16 15 RFO step: Lambda=-7.22152676D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.47239889D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00001381 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29779 0.00000 0.00000 -0.00000 -0.00000 3.29779 R2 3.24217 0.00000 0.00000 0.00000 0.00000 3.24217 R3 2.55464 0.00000 0.00000 0.00000 0.00000 2.55464 R4 2.53213 0.00000 0.00000 0.00000 0.00000 2.53213 R5 2.65871 0.00000 0.00000 0.00000 0.00000 2.65871 R6 1.83934 -0.00000 0.00000 -0.00000 -0.00000 1.83934 R7 2.54915 0.00000 0.00000 0.00000 0.00000 2.54915 R8 2.74124 0.00000 0.00000 -0.00000 -0.00000 2.74124 R9 2.53557 -0.00000 0.00000 0.00000 0.00000 2.53557 R10 2.44885 -0.00000 0.00000 -0.00000 -0.00000 2.44885 R11 2.60878 -0.00000 0.00000 -0.00000 -0.00000 2.60878 R12 2.49833 -0.00000 0.00000 0.00000 0.00000 2.49833 R13 2.49887 -0.00000 0.00000 -0.00000 -0.00000 2.49887 R14 2.56132 0.00000 0.00000 0.00000 0.00000 2.56132 R15 2.18818 -0.00000 0.00000 -0.00000 -0.00000 2.18818 R16 2.93982 0.00000 0.00000 0.00000 0.00000 2.93982 R17 2.92475 -0.00000 0.00000 -0.00000 -0.00000 2.92475 R18 2.89469 0.00000 0.00000 0.00000 0.00000 2.89469 R19 2.89268 -0.00000 0.00000 -0.00000 -0.00000 2.89268 R20 2.84854 -0.00000 0.00000 -0.00000 -0.00000 2.84854 R21 2.06949 0.00000 0.00000 -0.00000 -0.00000 2.06949 R22 2.06506 0.00000 0.00000 0.00000 0.00000 2.06506 R23 2.05967 0.00000 0.00000 -0.00000 -0.00000 2.05967 R24 2.63332 -0.00000 0.00000 0.00000 0.00000 2.63332 R25 2.63704 0.00000 0.00000 -0.00000 -0.00000 2.63704 R26 2.06065 0.00000 0.00000 0.00000 0.00000 2.06065 R27 2.06429 -0.00000 0.00000 -0.00000 -0.00000 2.06429 R28 2.06364 -0.00000 0.00000 -0.00000 -0.00000 2.06364 R29 2.61506 0.00000 0.00000 -0.00000 -0.00000 2.61506 R30 2.63055 0.00000 0.00000 0.00000 0.00000 2.63055 R31 2.04781 -0.00000 0.00000 -0.00000 -0.00000 2.04781 R32 2.58571 0.00000 0.00000 0.00000 0.00000 2.58571 R33 2.78745 -0.00000 0.00000 -0.00000 -0.00000 2.78745 R34 2.62054 -0.00000 0.00000 -0.00000 -0.00000 2.62054 R35 2.04592 -0.00000 0.00000 -0.00000 -0.00000 2.04592 R36 2.61807 0.00000 0.00000 0.00000 0.00000 2.61807 R37 2.04693 0.00000 0.00000 0.00000 0.00000 2.04693 R38 2.04313 0.00000 0.00000 0.00000 0.00000 2.04313 R39 2.04066 -0.00000 0.00000 -0.00000 -0.00000 2.04066 R40 2.64784 0.00000 0.00000 0.00000 0.00000 2.64784 R41 2.64696 -0.00000 0.00000 -0.00000 -0.00000 2.64696 R42 2.04176 -0.00000 0.00000 -0.00000 -0.00000 2.04176 R43 2.61873 -0.00000 0.00000 0.00000 0.00000 2.61873 R44 2.04957 0.00000 0.00000 0.00000 0.00000 2.04957 R45 2.62070 -0.00000 0.00000 -0.00000 -0.00000 2.62070 R46 2.04771 0.00000 0.00000 0.00000 0.00000 2.04771 R47 2.64579 -0.00000 0.00000 -0.00000 -0.00000 2.64579 R48 2.04869 0.00000 0.00000 0.00000 0.00000 2.04869 R49 2.64388 0.00000 0.00000 0.00000 0.00000 2.64388 R50 2.04886 0.00000 0.00000 0.00000 0.00000 2.04886 R51 2.71763 0.00000 0.00000 0.00000 0.00000 2.71763 A1 1.56070 -0.00000 0.00000 -0.00000 -0.00000 1.56070 A2 1.87626 -0.00000 0.00000 -0.00000 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D120 -0.00457 -0.00000 0.00000 -0.00000 -0.00000 -0.00457 D121 0.00277 -0.00000 0.00000 -0.00000 -0.00000 0.00277 D122 3.14114 -0.00000 0.00000 -0.00000 -0.00000 3.14114 D123 -3.14044 0.00000 0.00000 0.00000 0.00000 -3.14044 D124 -0.00206 0.00000 0.00000 -0.00000 -0.00000 -0.00206 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000072 0.000006 NO RMS Displacement 0.000014 0.000004 NO Predicted change in Energy=-1.257279D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.754067 -1.556161 2.612423 2 9 0 -3.553499 -0.916321 1.743566 3 9 0 -6.941337 -0.984603 -1.483180 4 8 0 -0.784393 0.301707 -1.226872 5 7 0 -2.197476 2.004085 0.781227 6 7 0 1.567657 -1.039564 0.239327 7 7 0 -1.989664 2.741073 -0.329329 8 7 0 -3.821811 3.467812 0.764216 9 7 0 8.692216 0.789786 -1.727331 10 6 0 -1.505907 -0.181832 -0.120051 11 6 0 -0.868394 -1.541085 0.287591 12 6 0 -1.382552 0.832743 1.042201 13 6 0 -2.976641 -0.398236 -0.489565 14 6 0 -0.781963 -2.492230 -0.908663 15 6 0 0.496943 -1.353664 0.898273 16 6 0 -3.934257 -0.760062 0.455885 17 6 0 -3.422261 -0.242390 -1.802746 18 6 0 2.666617 -0.934881 1.068263 19 6 0 -5.270398 -0.963014 0.158350 20 6 0 -4.754777 -0.437301 -2.155099 21 6 0 -3.298945 2.439999 1.411367 22 6 0 2.412612 -1.177119 2.390778 23 6 0 -5.654070 -0.794284 -1.163520 24 6 0 3.971121 -0.574312 0.481714 25 6 0 -2.987407 3.607761 -0.294682 26 6 0 5.155683 -0.667619 1.224281 27 6 0 4.030140 -0.128873 -0.844973 28 6 0 6.372307 -0.315641 0.661878 29 6 0 5.242504 0.224098 -1.418415 30 6 0 6.417059 0.132558 -0.663783 31 6 0 7.677350 0.496632 -1.253077 32 1 0 -1.521972 -1.972914 1.052876 33 1 0 -0.337308 1.141086 1.123189 34 1 0 -1.711334 0.407159 1.990214 35 1 0 -0.120401 -2.072924 -1.667341 36 1 0 -1.770854 -2.649572 -1.345258 37 1 0 -0.384175 -3.457682 -0.588976 38 1 0 -1.022317 1.238098 -1.344976 39 1 0 -2.696930 0.030385 -2.560241 40 1 0 -5.980194 -1.239412 0.927724 41 1 0 -5.097965 -0.317311 -3.175455 42 1 0 -3.666335 1.987477 2.321968 43 1 0 3.091409 -1.146319 3.230069 44 1 0 -3.109540 4.364485 -1.056145 45 1 0 5.133585 -1.029400 2.246509 46 1 0 3.112428 -0.061518 -1.417219 47 1 0 7.287276 -0.390974 1.238480 48 1 0 5.285701 0.571090 -2.444692 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.440657 0.000000 3 F 8.736125 4.679102 0.000000 4 O 4.534172 4.239699 6.295096 0.000000 5 N 4.973956 3.360606 6.046819 2.987869 0.000000 6 N 2.561325 5.338929 8.681764 3.079105 4.871723 7 N 5.886270 4.485421 6.303261 2.865094 1.348952 8 N 7.042359 4.500193 5.882706 4.818149 2.186606 9 N 9.346183 12.841942 15.735820 9.502358 11.240675 10 C 3.802982 2.864468 5.660959 1.406927 2.463495 11 C 2.835040 3.117689 6.350271 2.386742 3.818163 12 C 3.568977 2.874743 6.370273 2.405928 1.450604 13 C 4.988116 2.363907 4.129154 2.416504 2.827218 14 C 3.953942 4.147195 6.367173 2.812000 5.007620 15 C 1.745116 4.160753 7.818921 2.983005 4.306748 16 C 5.221572 1.351856 3.585097 3.725677 3.280666 17 C 6.217831 3.612165 3.610664 2.754273 3.636437 18 C 2.535402 6.256694 9.941082 4.325074 5.690282 19 C 6.532111 2.337270 2.342461 4.862365 4.316770 20 C 7.370786 4.107569 2.352033 4.143873 4.595887 21 C 5.817107 3.382313 5.776964 4.225585 1.341764 22 C 1.715684 6.006778 10.126251 5.049273 5.827832 23 C 7.476792 3.588654 1.339948 4.991889 4.853962 24 C 3.981631 7.637353 11.095535 5.128508 6.692491 25 C 7.008279 4.994220 6.175426 4.080715 2.086467 26 C 4.700071 8.728194 12.400351 6.498635 7.836022 27 C 4.972262 8.051844 11.023288 4.848812 6.780652 28 C 6.075207 10.002625 13.501922 7.427440 8.878995 29 C 6.289916 9.416388 12.243820 6.030440 7.959905 30 C 6.756832 10.310553 13.430048 7.225413 8.933134 31 C 8.190720 11.709325 14.695340 8.464029 10.194264 32 H 2.790380 2.391766 6.064475 3.303812 4.043096 33 H 3.268647 3.868033 7.411134 2.535198 2.078926 34 H 3.212471 2.281668 6.430739 3.349624 2.061106 35 H 4.398649 4.975760 6.909669 2.504750 5.189579 36 H 4.820167 3.965201 5.433695 3.114027 5.134245 37 H 3.893627 4.684430 7.064849 3.834070 5.915777 38 H 5.159886 4.537345 6.324104 0.973337 2.547248 39 H 6.417395 4.489178 4.495025 2.347186 3.912845 40 H 6.949015 2.580471 2.607907 5.832124 4.985046 41 H 8.323495 5.190468 2.589806 4.773579 5.427436 42 H 5.672890 2.962992 5.834214 4.872543 2.128780 43 H 2.452066 6.813031 11.085885 6.081361 6.625268 44 H 7.964916 5.993529 6.593767 4.684188 3.127184 45 H 4.426234 8.702366 12.637892 6.989899 8.068057 46 H 4.902432 7.426698 10.096268 3.918340 6.106961 47 H 6.777035 10.865243 14.498733 8.468153 9.793156 48 H 7.115849 9.893703 12.363055 6.196910 8.273933 6 7 8 9 10 6 N 0.000000 7 N 5.222176 0.000000 8 N 7.045446 2.254052 0.000000 9 N 7.614040 10.948264 13.037657 0.000000 10 C 3.211176 2.970049 4.411943 10.369624 0.000000 11 C 2.487609 4.469308 5.834286 10.044806 1.555688 12 C 3.585230 2.427221 3.601506 10.448594 1.547711 13 C 4.646852 3.294701 4.151217 11.794307 1.531806 14 C 2.991460 5.402002 6.896470 10.059916 2.546358 15 C 1.295877 4.945411 6.474275 8.868522 2.534084 16 C 5.513264 4.081170 4.240593 12.907218 2.561823 17 C 5.450214 3.622754 4.529298 12.158603 2.550989 18 C 1.380509 6.094822 7.847027 6.862774 4.403309 19 C 6.838963 4.972052 4.700818 14.197982 3.854756 20 C 6.787428 4.591443 4.964145 13.509640 3.842115 21 C 6.096298 2.198837 1.322343 12.504502 3.526220 22 C 2.315515 6.490858 7.942865 7.762793 4.759165 23 C 7.360807 5.159698 5.023823 14.444483 4.321016 24 C 2.460051 6.868809 8.783414 5.387892 5.523948 25 C 6.529273 1.322059 1.355390 12.099878 4.072634 26 C 3.739306 8.067767 9.894889 4.831470 6.813222 27 C 2.840579 6.688835 8.785144 4.832954 5.583559 28 C 4.877220 8.958156 10.874053 3.508884 7.918054 29 C 4.224861 7.734696 9.871543 3.509408 6.884154 30 C 5.070126 8.808473 10.862668 2.596039 7.947822 31 C 6.474220 9.967045 12.046912 1.157933 9.277730 32 H 3.328485 4.934663 5.913889 10.940370 2.141026 33 H 3.027431 2.720303 4.205267 9.475293 2.159023 34 H 3.988784 3.302257 3.914687 11.054428 2.200530 35 H 2.748227 5.334696 7.093142 9.266117 2.808908 36 H 4.030966 5.489903 6.788128 11.020481 2.767863 37 H 3.216058 6.408555 7.849263 10.085520 3.494190 38 H 3.795488 2.055780 4.154212 9.732386 1.936621 39 H 5.212397 3.581203 4.912562 11.444784 2.723619 40 H 7.581813 5.774839 5.181052 15.048141 4.715458 41 H 7.524155 5.207272 5.610414 13.910134 4.717704 42 H 6.394923 3.226222 2.154566 13.060056 3.916223 43 H 3.358237 7.321095 8.669673 7.726147 5.769649 44 H 7.263481 2.101868 2.150597 12.349510 4.910897 45 H 4.092032 8.461211 10.130213 5.636018 7.099425 46 H 2.467192 5.921939 8.080749 5.652868 4.798556 47 H 5.842347 9.916116 11.769747 3.487704 8.899967 48 H 4.860248 7.881276 10.081411 3.488092 7.217810 11 12 13 14 15 11 C 0.000000 12 C 2.543394 0.000000 13 C 2.520869 2.530363 0.000000 14 C 1.530741 3.901541 3.062200 0.000000 15 C 1.507383 2.886796 3.860663 2.489366 0.000000 16 C 3.168255 3.064636 1.393493 3.846993 4.492616 17 C 3.546598 3.661974 1.395460 3.582225 4.887800 18 C 3.670590 4.418251 5.878875 4.269223 2.216250 19 C 4.441679 4.372789 2.449508 4.860357 5.827719 20 C 4.721128 4.817432 2.436658 4.643231 6.143563 21 C 4.797862 2.528264 3.431180 6.003717 5.391096 22 C 3.914188 4.501275 6.160120 4.777147 2.434857 23 C 5.056296 5.075262 2.789211 5.165792 6.511440 24 C 4.938951 5.563791 7.017534 5.310684 3.584805 25 C 5.598202 3.473261 4.010748 6.515431 6.178962 26 C 6.158720 6.710645 8.315319 6.567670 4.720254 27 C 5.222325 5.812346 7.020958 5.361515 4.125834 28 C 7.353200 7.848648 9.419951 7.641185 5.971037 29 C 6.585545 7.093409 8.294842 6.628158 5.511509 30 C 7.535517 8.014648 9.410297 7.666511 6.300528 31 C 8.919400 9.352172 10.718734 8.978412 7.720762 32 H 1.095126 2.809139 2.640985 2.159846 2.117401 33 H 2.859076 1.092781 3.454933 4.186540 2.640140 34 H 2.721237 1.089930 2.898098 4.204007 3.028089 35 H 2.159654 4.168638 3.514234 1.090446 2.735109 36 H 2.170109 4.239959 2.693445 1.092373 3.443212 37 H 2.162448 4.697366 4.011356 1.092032 2.723080 38 H 3.226891 2.447999 2.688624 3.763441 3.749340 39 H 3.731382 3.917774 2.132991 3.571890 4.906907 40 H 5.160550 5.044327 3.426020 5.653625 6.478211 41 H 5.601748 5.737207 3.423532 5.338211 6.998020 42 H 4.941449 2.861272 3.751269 6.230919 5.524763 43 H 4.949147 5.359084 7.156573 5.826112 3.494499 44 H 6.457872 4.456315 4.798143 7.242506 7.037307 45 H 6.334266 6.883166 8.582554 6.862119 4.839560 46 H 4.576291 5.201279 6.168524 4.618796 3.724502 47 H 8.291073 8.757964 10.408371 8.610349 6.866669 48 H 7.056878 7.529441 8.545665 6.968490 6.149170 16 17 18 19 20 16 C 0.000000 17 C 2.373087 0.000000 18 C 6.631524 6.767324 0.000000 19 C 1.383831 2.789410 7.989051 0.000000 20 C 2.755843 1.392028 8.106463 2.427815 0.000000 21 C 3.399553 4.188191 6.862614 4.127611 4.808117 22 C 6.648345 7.246041 1.368299 8.003638 8.519613 23 C 2.362499 2.386245 8.615942 1.386728 1.385422 24 C 7.907603 7.745388 1.475053 9.255341 9.116626 25 C 4.531860 4.157766 7.379783 5.129256 4.790331 26 C 9.122828 9.106308 2.508231 10.484590 10.473322 27 C 8.094582 7.514553 2.483811 9.391616 8.887426 28 C 10.318198 10.100164 3.778988 11.671556 11.478771 29 C 9.417777 8.685821 3.763243 10.696567 10.046183 30 C 10.449889 9.912116 4.266759 11.767448 11.285331 31 C 11.803782 11.137759 5.704849 13.105987 12.499747 32 H 2.765236 3.841926 4.315324 3.983815 4.806272 33 H 4.122827 4.471246 3.651879 5.449177 5.722982 34 H 2.942441 4.211382 4.670922 4.230844 5.211457 35 H 4.558201 3.777760 4.067694 5.575619 4.938686 36 H 3.390380 2.954820 5.334453 4.165589 3.801813 37 H 4.579517 4.587080 4.291654 5.536880 5.538737 38 H 3.964232 2.856769 4.914651 5.015085 4.170674 39 H 3.354519 1.083656 6.547169 3.873024 2.148861 40 H 2.153663 3.872020 8.653313 1.082655 3.413037 41 H 3.838864 2.167470 8.870134 3.400136 1.083191 42 H 3.332119 4.695226 7.086482 3.994954 5.206572 43 H 7.563417 8.280955 2.213269 8.910044 9.542819 44 H 5.406235 4.677446 8.121599 5.875929 5.193424 45 H 9.246872 9.498334 2.735531 10.611677 10.839947 46 H 7.324770 6.548551 2.671916 8.577115 7.910664 47 H 11.254843 11.133971 4.655674 12.617016 12.511178 48 H 9.756687 8.769404 4.633401 10.980006 10.095143 21 22 23 24 25 21 C 0.000000 22 C 6.831155 0.000000 23 C 4.757860 8.823319 0.000000 24 C 7.924910 2.537096 9.767266 0.000000 25 C 2.090772 7.698505 5.219575 8.155590 0.000000 26 C 9.009607 3.024028 11.071061 1.401178 9.321804 27 C 8.087377 3.766338 9.712269 1.400713 7.969393 28 C 10.084067 4.405726 12.173534 2.421789 10.193740 29 C 9.266835 4.947894 10.947027 2.421645 8.969024 30 C 10.199572 5.203960 12.116969 2.791852 10.032809 31 C 11.461021 6.617899 13.394075 4.229959 11.150547 32 H 4.770739 4.231338 4.834854 5.697051 5.925145 33 H 3.246770 3.813517 6.102676 4.681522 3.888170 34 H 2.643485 4.435912 5.189862 5.960634 4.134364 35 H 6.320448 4.866924 5.701776 4.858479 6.509539 36 H 5.986466 5.798920 4.307492 6.372975 6.460489 37 H 6.876038 4.679949 5.932587 5.331867 7.535510 38 H 3.771608 5.620309 5.061288 5.617478 3.252690 39 H 4.684263 7.216514 3.372771 7.354051 4.244378 40 H 4.578326 8.519600 2.162821 9.983484 5.826330 41 H 5.646076 9.387811 2.141177 9.782089 5.306552 42 H 1.081178 6.853685 4.882408 8.263174 3.151686 43 H 7.550230 1.079872 9.793414 2.941860 8.483935 44 H 3.134985 8.548965 5.753177 8.768836 1.080451 45 H 9.156514 2.728796 11.316231 2.161696 9.690791 46 H 7.440712 4.029287 8.800727 2.146219 7.206364 47 H 10.959579 5.070322 13.168549 3.406345 11.131468 48 H 9.594694 5.890046 11.098839 3.406452 9.071285 26 27 28 29 30 26 C 0.000000 27 C 2.416383 0.000000 28 C 1.385770 2.791278 0.000000 29 C 2.790437 1.386813 2.428044 0.000000 30 C 2.407517 2.408020 1.400094 1.399081 0.000000 31 C 3.721772 3.722895 2.455602 2.455624 1.438107 32 H 6.806192 6.150469 8.075833 7.529427 8.390956 33 H 5.783993 4.955911 6.881409 6.199590 7.059169 34 H 6.992690 6.425740 8.223878 7.746491 8.555108 35 H 6.178464 4.656459 7.118185 5.839437 6.972063 36 H 7.649025 6.344741 8.705567 7.579612 8.674478 37 H 6.462382 5.534680 7.555601 6.775175 7.691047 38 H 6.957049 5.257940 7.818059 6.346777 7.551858 39 H 8.744904 6.944133 9.630829 8.023460 9.309769 40 H 11.154490 10.226560 12.389847 11.558338 12.574063 41 H 11.163230 9.422789 12.095135 10.502648 11.794349 42 H 9.278063 8.587443 10.432381 9.821781 10.678495 43 H 2.917801 4.303763 4.248520 5.302231 5.278026 44 H 9.941646 8.438595 10.712638 9.329023 10.431646 45 H 1.084585 3.403792 2.134230 3.874893 3.386334 46 H 3.394079 1.083604 3.874795 2.149139 3.394984 47 H 2.149517 3.875359 1.084118 3.408592 2.156378 48 H 3.874618 2.150693 3.408487 1.084211 2.154975 31 32 33 34 35 31 C 0.000000 32 H 9.800184 0.000000 33 H 8.384313 3.332472 0.000000 34 H 9.933495 2.564997 1.782786 0.000000 35 H 8.220654 3.061696 4.261920 4.696764 0.000000 36 H 9.958698 2.504168 4.745247 4.524657 1.777711 37 H 9.003656 2.488934 4.907379 4.832243 1.774825 38 H 8.731692 4.038558 2.563296 3.505523 3.446773 39 H 10.466698 4.295154 4.513217 4.671188 3.443790 40 H 13.939091 4.519893 6.127572 4.697153 6.462683 41 H 12.944757 5.779925 6.577927 6.219186 5.489329 42 H 11.986774 4.679058 3.638113 2.535644 6.706347 43 H 6.620328 5.167854 4.628959 5.197776 5.929497 44 H 11.461068 6.865200 4.777559 5.186107 7.123815 45 H 4.587660 6.827255 5.991955 6.998736 6.634118 46 H 4.601846 5.588602 4.449788 5.924436 3.815691 47 H 2.673548 8.952085 7.777839 9.065158 8.133045 48 H 2.673103 8.065317 6.683778 8.285756 6.068032 36 37 38 39 40 36 H 0.000000 37 H 1.774228 0.000000 38 H 3.959076 4.798866 0.000000 39 H 3.084797 4.626158 2.395781 0.000000 40 H 4.987338 6.207779 5.990305 4.955613 0.000000 41 H 4.456314 6.226686 4.730841 2.502868 4.297054 42 H 6.208351 6.992562 4.582453 5.348450 4.208405 43 H 6.843609 5.657490 6.598426 8.271469 9.359671 44 H 7.146513 8.296515 3.770174 4.606188 6.601518 45 H 7.949655 6.661997 7.479000 9.249052 11.193720 46 H 5.527174 4.944305 4.334783 5.921452 9.463718 47 H 9.686417 8.461410 8.853104 10.690753 13.298201 48 H 7.834308 7.198762 6.437807 8.001757 11.898381 41 42 43 44 45 41 H 0.000000 42 H 6.130520 0.000000 43 H 10.429949 7.504160 0.000000 44 H 5.510401 4.167953 9.337684 0.000000 45 H 11.601267 9.303001 2.269701 10.389929 0.000000 46 H 8.400440 8.008216 4.772266 7.644132 4.294738 47 H 13.148477 11.261108 4.705557 11.660766 2.462132 48 H 10.447190 10.240417 6.321971 9.316543 4.959040 46 47 48 46 H 0.000000 47 H 4.958894 0.000000 48 H 2.485760 4.300886 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2893848 0.0618054 0.0598615 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3108.1291156549 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : TetraHydroFuran, Eps= 7.425700 Eps(inf)= 1.974025 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-44069.chk" B after Tr= 0.000001 -0.000001 -0.000001 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= 41270043. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 2939. Iteration 1 A*A^-1 deviation from orthogonality is 2.13D-15 for 2339 2254. Iteration 1 A^-1*A deviation from unit magnitude is 3.22D-15 for 1267. Iteration 1 A^-1*A deviation from orthogonality is 2.44D-15 for 2993 210. Error on total polarization charges = 0.00945 SCF Done: E(RM062X) = -1794.88001253 A.U. after 3 cycles NFock= 3 Conv=0.41D-08 -V/T= 2.0070 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000395 -0.000002540 -0.000001698 2 9 0.000000349 -0.000002401 -0.000000344 3 9 -0.000000171 0.000001271 0.000000049 4 8 -0.000000181 0.000001266 0.000000591 5 7 0.000000062 -0.000001163 0.000003165 6 7 -0.000000030 -0.000000040 -0.000001304 7 7 -0.000000612 -0.000000047 0.000003215 8 7 -0.000000296 -0.000001759 0.000004693 9 7 -0.000000372 0.000002755 -0.000000347 10 6 0.000000067 -0.000000006 0.000000131 11 6 0.000000170 -0.000000480 -0.000001660 12 6 0.000000194 -0.000001562 0.000001347 13 6 -0.000000059 0.000000350 0.000000235 14 6 -0.000000008 0.000001053 -0.000002828 15 6 0.000000418 -0.000001510 -0.000001925 16 6 0.000000179 -0.000000906 -0.000000152 17 6 -0.000000403 0.000001931 0.000000237 18 6 0.000000262 -0.000000766 -0.000001336 19 6 -0.000000056 -0.000000604 -0.000000332 20 6 -0.000000285 0.000002254 0.000000363 21 6 -0.000000036 -0.000001545 0.000003731 22 6 0.000000603 -0.000003307 -0.000001876 23 6 -0.000000090 0.000000964 0.000000198 24 6 0.000000107 -0.000000279 -0.000001193 25 6 0.000000062 0.000000643 0.000005579 26 6 0.000000191 -0.000001131 -0.000001571 27 6 -0.000000126 0.000001322 -0.000000749 28 6 0.000000097 -0.000000312 -0.000001328 29 6 -0.000000265 0.000002060 -0.000000489 30 6 -0.000000077 0.000001285 -0.000000811 31 6 -0.000000247 0.000002112 -0.000000570 32 1 0.000000288 -0.000001433 -0.000002032 33 1 0.000000129 -0.000001385 0.000001584 34 1 0.000000265 -0.000002594 0.000000930 35 1 -0.000000117 0.000002007 -0.000002416 36 1 -0.000000022 0.000001466 -0.000002824 37 1 0.000000185 0.000000673 -0.000004063 38 1 -0.000000347 0.000001603 0.000001789 39 1 -0.000000399 0.000002901 0.000000594 40 1 0.000000280 -0.000001606 -0.000000379 41 1 -0.000000497 0.000003465 0.000000587 42 1 0.000000259 -0.000003154 0.000003157 43 1 0.000000641 -0.000003794 -0.000001827 44 1 -0.000000526 0.000000976 0.000005978 45 1 0.000000449 -0.000002353 -0.000001988 46 1 -0.000000216 0.000001920 -0.000000488 47 1 0.000000239 -0.000000949 -0.000001539 48 1 -0.000000453 0.000003349 -0.000000087 ------------------------------------------------------------------- Cartesian Forces: Max 0.000005978 RMS 0.000001637 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000405 RMS 0.000000095 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 25 DE= -2.91D-11 DEPred=-1.26D-11 R= 2.31D+00 Trust test= 2.31D+00 RLast= 5.35D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 -1 0 -1 -1 0 0 0 0 0 -1 0 0 0 0 0 -1 1 1 ITU= 0 1 0 0 0 Eigenvalues --- 0.00082 0.00285 0.00424 0.00528 0.00547 Eigenvalues --- 0.00793 0.00924 0.01278 0.01462 0.01486 Eigenvalues --- 0.01554 0.01809 0.01896 0.02087 0.02102 Eigenvalues --- 0.02147 0.02155 0.02182 0.02186 0.02192 Eigenvalues --- 0.02200 0.02210 0.02211 0.02229 0.02238 Eigenvalues --- 0.02257 0.02273 0.02281 0.02289 0.02326 Eigenvalues --- 0.02494 0.02511 0.02609 0.02799 0.04018 Eigenvalues --- 0.04876 0.05125 0.05226 0.05635 0.05642 Eigenvalues --- 0.05720 0.05813 0.06406 0.06760 0.07016 Eigenvalues --- 0.07714 0.08243 0.08420 0.09265 0.12460 Eigenvalues --- 0.14634 0.14976 0.15905 0.15943 0.15998 Eigenvalues --- 0.16000 0.16002 0.16003 0.16007 0.16009 Eigenvalues --- 0.16029 0.16075 0.16177 0.16456 0.17253 Eigenvalues --- 0.17670 0.19410 0.20369 0.21240 0.22003 Eigenvalues --- 0.22493 0.22738 0.23486 0.23979 0.24113 Eigenvalues --- 0.24331 0.24602 0.24890 0.24992 0.25055 Eigenvalues --- 0.25255 0.25627 0.25969 0.26552 0.27474 Eigenvalues --- 0.28284 0.28910 0.29500 0.30524 0.31519 Eigenvalues --- 0.32635 0.32983 0.33859 0.34103 0.34551 Eigenvalues --- 0.34563 0.34581 0.34723 0.34913 0.35154 Eigenvalues --- 0.35472 0.35491 0.35524 0.35605 0.35650 Eigenvalues --- 0.35660 0.35725 0.35926 0.36130 0.36297 Eigenvalues --- 0.37090 0.39839 0.40296 0.41937 0.42653 Eigenvalues --- 0.43110 0.43435 0.44492 0.45876 0.46263 Eigenvalues --- 0.46743 0.46954 0.47290 0.47496 0.47658 Eigenvalues --- 0.48165 0.49394 0.49654 0.50831 0.52565 Eigenvalues --- 0.53195 0.53531 0.54811 0.56841 0.61124 Eigenvalues --- 0.64538 0.66678 1.30420 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 25 24 23 22 21 20 19 18 17 16 RFO step: Lambda=-1.92048456D-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: 0.24490 0.75510 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00001023 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29779 0.00000 0.00000 0.00000 0.00000 3.29779 R2 3.24217 -0.00000 -0.00000 0.00000 -0.00000 3.24217 R3 2.55464 0.00000 -0.00000 0.00000 0.00000 2.55464 R4 2.53213 -0.00000 -0.00000 0.00000 -0.00000 2.53213 R5 2.65871 0.00000 -0.00000 0.00000 -0.00000 2.65871 R6 1.83934 0.00000 0.00000 -0.00000 0.00000 1.83934 R7 2.54915 0.00000 -0.00000 0.00000 -0.00000 2.54915 R8 2.74124 0.00000 0.00000 0.00000 0.00000 2.74124 R9 2.53557 0.00000 -0.00000 0.00000 0.00000 2.53557 R10 2.44885 -0.00000 0.00000 -0.00000 -0.00000 2.44885 R11 2.60878 0.00000 0.00000 0.00000 0.00000 2.60878 R12 2.49833 0.00000 -0.00000 -0.00000 -0.00000 2.49833 R13 2.49887 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-0.00000 -0.00000 -0.00000 3.14013 D98 -0.00087 -0.00000 -0.00000 -0.00000 -0.00000 -0.00087 D99 -0.00175 -0.00000 -0.00000 -0.00000 -0.00000 -0.00175 D100 3.14044 0.00000 0.00000 -0.00000 -0.00000 3.14044 D101 -3.13318 0.00000 0.00000 0.00000 0.00000 -3.13318 D102 0.02183 0.00000 -0.00000 0.00000 -0.00000 0.02183 D103 0.00828 0.00000 -0.00000 0.00000 -0.00000 0.00828 D104 -3.11989 -0.00000 -0.00000 0.00000 -0.00000 -3.11989 D105 3.13486 -0.00000 0.00000 -0.00000 0.00000 3.13486 D106 -0.00403 -0.00000 0.00000 -0.00000 -0.00000 -0.00403 D107 -0.00660 0.00000 0.00000 -0.00000 0.00000 -0.00660 D108 3.13769 -0.00000 0.00000 -0.00000 0.00000 3.13769 D109 -0.00445 -0.00000 -0.00000 0.00000 -0.00000 -0.00445 D110 -3.13934 -0.00000 -0.00000 0.00000 -0.00000 -3.13934 D111 3.12388 0.00000 0.00000 -0.00000 0.00000 3.12388 D112 -0.01101 0.00000 0.00000 -0.00000 0.00000 -0.01101 D113 0.00115 -0.00000 -0.00000 0.00000 -0.00000 0.00115 D114 -3.13882 -0.00000 -0.00000 -0.00000 -0.00000 -3.13882 D115 3.14000 -0.00000 -0.00000 0.00000 -0.00000 3.14000 D116 0.00003 0.00000 0.00000 -0.00000 -0.00000 0.00003 D117 -0.00112 0.00000 0.00000 -0.00000 0.00000 -0.00112 D118 -3.13950 -0.00000 -0.00000 -0.00000 -0.00000 -3.13950 D119 3.13381 0.00000 0.00000 -0.00000 0.00000 3.13381 D120 -0.00457 0.00000 0.00000 -0.00000 0.00000 -0.00457 D121 0.00277 0.00000 0.00000 0.00000 0.00000 0.00277 D122 3.14114 0.00000 0.00000 -0.00000 0.00000 3.14114 D123 -3.14044 0.00000 -0.00000 0.00000 0.00000 -3.14044 D124 -0.00206 0.00000 0.00000 0.00000 0.00000 -0.00206 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000061 0.000006 NO RMS Displacement 0.000010 0.000004 NO Predicted change in Energy=-2.239474D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.754063 -1.556159 2.612420 2 9 0 -3.553499 -0.916320 1.743565 3 9 0 -6.941339 -0.984600 -1.483178 4 8 0 -0.784394 0.301706 -1.226875 5 7 0 -2.197474 2.004083 0.781230 6 7 0 1.567657 -1.039566 0.239324 7 7 0 -1.989667 2.741070 -0.329328 8 7 0 -3.821804 3.467815 0.764230 9 7 0 8.692216 0.789788 -1.727327 10 6 0 -1.505907 -0.181834 -0.120054 11 6 0 -0.868394 -1.541087 0.287586 12 6 0 -1.382550 0.832739 1.042200 13 6 0 -2.976641 -0.398236 -0.489567 14 6 0 -0.781963 -2.492230 -0.908670 15 6 0 0.496942 -1.353667 0.898268 16 6 0 -3.934257 -0.760061 0.455884 17 6 0 -3.422263 -0.242391 -1.802748 18 6 0 2.666615 -0.934882 1.068262 19 6 0 -5.270399 -0.963011 0.158350 20 6 0 -4.754779 -0.437300 -2.155100 21 6 0 -3.298937 2.440000 1.411376 22 6 0 2.412609 -1.177120 2.390776 23 6 0 -5.654072 -0.794281 -1.163519 24 6 0 3.971120 -0.574312 0.481713 25 6 0 -2.987405 3.607763 -0.294673 26 6 0 5.155679 -0.667601 1.224287 27 6 0 4.030142 -0.128890 -0.844979 28 6 0 6.372304 -0.315623 0.661886 29 6 0 5.242507 0.224081 -1.418421 30 6 0 6.417059 0.132558 -0.663782 31 6 0 7.677351 0.496633 -1.253074 32 1 0 -1.521973 -1.972918 1.052870 33 1 0 -0.337306 1.141082 1.123186 34 1 0 -1.711330 0.407155 1.990212 35 1 0 -0.120401 -2.072922 -1.667347 36 1 0 -1.770854 -2.649572 -1.345265 37 1 0 -0.384174 -3.457683 -0.588985 38 1 0 -1.022319 1.238097 -1.344978 39 1 0 -2.696932 0.030384 -2.560243 40 1 0 -5.980194 -1.239408 0.927724 41 1 0 -5.097968 -0.317310 -3.175456 42 1 0 -3.666323 1.987478 2.321980 43 1 0 3.091405 -1.146321 3.230068 44 1 0 -3.109540 4.364488 -1.056134 45 1 0 5.133579 -1.029368 2.246521 46 1 0 3.112433 -0.061548 -1.417230 47 1 0 7.287270 -0.390942 1.238493 48 1 0 5.285706 0.571059 -2.444702 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.440652 0.000000 3 F 8.736121 4.679102 0.000000 4 O 4.534170 4.239699 6.295096 0.000000 5 N 4.973947 3.360602 6.046819 2.987870 0.000000 6 N 2.561325 5.338929 8.681765 3.079106 4.871721 7 N 5.886264 4.485417 6.303257 2.865095 1.348952 8 N 7.042348 4.500192 5.882715 4.818153 2.186606 9 N 9.346183 12.841941 15.735822 9.502359 11.240673 10 C 3.802979 2.864468 5.660959 1.406927 2.463495 11 C 2.835040 3.117691 6.350271 2.386742 3.818163 12 C 3.568969 2.874742 6.370274 2.405928 1.450604 13 C 4.988112 2.363907 4.129154 2.416504 2.827218 14 C 3.953944 4.147198 6.367176 2.811999 5.007620 15 C 1.745116 4.160753 7.818920 2.983005 4.306746 16 C 5.221568 1.351856 3.585097 3.725677 3.280664 17 C 6.217828 3.612165 3.610664 2.754273 3.636439 18 C 2.535402 6.256692 9.941081 4.325075 5.690278 19 C 6.532108 2.337270 2.342461 4.862365 4.316769 20 C 7.370782 4.107569 2.352033 4.143873 4.595889 21 C 5.817096 3.382313 5.776973 4.225589 1.341764 22 C 1.715684 6.006775 10.126249 5.049273 5.827826 23 C 7.476788 3.588654 1.339948 4.991889 4.853963 24 C 3.981631 7.637351 11.095535 5.128509 6.692488 25 C 7.008271 4.994217 6.175430 4.080719 2.086467 26 C 4.700071 8.728189 12.400351 6.498633 7.836010 27 C 4.972263 8.051846 11.023290 4.848817 6.780659 28 C 6.075207 10.002621 13.501922 7.427438 8.878985 29 C 6.289917 9.416389 12.243823 6.030444 7.959911 30 C 6.756832 10.310552 13.430050 7.225414 8.933132 31 C 8.190721 11.709324 14.695342 8.464030 10.194261 32 H 2.790381 2.391769 6.064474 3.303812 4.043096 33 H 3.268640 3.868032 7.411134 2.535198 2.078926 34 H 3.212461 2.281667 6.430740 3.349624 2.061105 35 H 4.398652 4.975762 6.909671 2.504748 5.189579 36 H 4.820169 3.965206 5.433698 3.114027 5.134247 37 H 3.893632 4.684435 7.064852 3.834069 5.915778 38 H 5.159884 4.537344 6.324102 0.973337 2.547250 39 H 6.417392 4.489178 4.495025 2.347187 3.912848 40 H 6.949011 2.580471 2.607907 5.832124 4.985044 41 H 8.323492 5.190468 2.589806 4.773579 5.427438 42 H 5.672877 2.962995 5.834227 4.872547 2.128780 43 H 2.452065 6.813027 11.085883 6.081361 6.625262 44 H 7.964909 5.993526 6.593769 4.684192 3.127184 45 H 4.426234 8.702360 12.637891 6.989896 8.068038 46 H 4.902433 7.426702 10.096272 3.918348 6.106977 47 H 6.777035 10.865238 14.498732 8.468150 9.793141 48 H 7.115850 9.893706 12.363059 6.196916 8.273945 6 7 8 9 10 6 N 0.000000 7 N 5.222176 0.000000 8 N 7.045445 2.254052 0.000000 9 N 7.614040 10.948266 13.037652 0.000000 10 C 3.211176 2.970048 4.411946 10.369624 0.000000 11 C 2.487609 4.469307 5.834288 10.044806 1.555688 12 C 3.585228 2.427221 3.601506 10.448591 1.547711 13 C 4.646852 3.294699 4.151223 11.794308 1.531806 14 C 2.991460 5.402001 6.896475 10.059916 2.546359 15 C 1.295877 4.945411 6.474273 8.868522 2.534083 16 C 5.513264 4.081165 4.240596 12.907218 2.561823 17 C 5.450215 3.622753 4.529308 12.158605 2.550989 18 C 1.380509 6.094821 7.847022 6.862774 4.403308 19 C 6.838964 4.972047 4.700823 14.197983 3.854756 20 C 6.787429 4.591441 4.964157 13.509642 3.842115 21 C 6.096296 2.198837 1.322343 12.504496 3.526223 22 C 2.315515 6.490856 7.942857 7.762794 4.759163 23 C 7.360808 5.159695 5.023832 14.444485 4.321016 24 C 2.460051 6.868809 8.783409 5.387892 5.523947 25 C 6.529273 1.322059 1.355390 12.099878 4.072637 26 C 3.739307 8.067758 9.894873 4.831470 6.813219 27 C 2.840577 6.688847 8.785152 4.832954 5.583562 28 C 4.877221 8.958148 10.874038 3.508884 7.918051 29 C 4.224860 7.734707 9.871550 3.509408 6.884157 30 C 5.070126 8.808475 10.862663 2.596039 7.947822 31 C 6.474220 9.967047 12.046908 1.157933 9.277730 32 H 3.328485 4.934662 5.913891 10.940370 2.141026 33 H 3.027428 2.720305 4.205266 9.475289 2.159023 34 H 3.988780 3.302257 3.914687 11.054424 2.200529 35 H 2.748229 5.334695 7.093146 9.266118 2.808907 36 H 4.030967 5.489903 6.788136 11.020481 2.767864 37 H 3.216058 6.408554 7.849268 10.085519 3.494191 38 H 3.795490 2.055781 4.154216 9.732388 1.936621 39 H 5.212397 3.581204 4.912574 11.444787 2.723619 40 H 7.581813 5.774833 5.181055 15.048142 4.715458 41 H 7.524156 5.207271 5.610427 13.910137 4.717704 42 H 6.394919 3.226222 2.154566 13.060048 3.916227 43 H 3.358237 7.321093 8.669663 7.726148 5.769648 44 H 7.263483 2.101868 2.150597 12.349512 4.910899 45 H 4.092034 8.461195 10.130188 5.636018 7.099420 46 H 2.467190 5.921961 8.080768 5.652868 4.798562 47 H 5.842348 9.916104 11.769726 3.487704 8.899963 48 H 4.860247 7.881294 10.081427 3.488092 7.217814 11 12 13 14 15 11 C 0.000000 12 C 2.543394 0.000000 13 C 2.520869 2.530363 0.000000 14 C 1.530741 3.901541 3.062201 0.000000 15 C 1.507383 2.886794 3.860663 2.489367 0.000000 16 C 3.168256 3.064635 1.393493 3.846996 4.492616 17 C 3.546597 3.661975 1.395461 3.582225 4.887800 18 C 3.670590 4.418247 5.878874 4.269225 2.216250 19 C 4.441680 4.372788 2.449508 4.860361 5.827719 20 C 4.721128 4.817432 2.436658 4.643231 6.143562 21 C 4.797865 2.528264 3.431187 6.003721 5.391094 22 C 3.914188 4.501270 6.160118 4.777148 2.434857 23 C 5.056296 5.075262 2.789211 5.165794 6.511440 24 C 4.938951 5.563787 7.017534 5.310684 3.584805 25 C 5.598204 3.473261 4.010751 6.515434 6.178962 26 C 6.158721 6.710635 8.315317 6.567676 4.720255 27 C 5.222324 5.812350 7.020960 5.361510 4.125833 28 C 7.353201 7.848639 9.419949 7.641190 5.971038 29 C 6.585544 7.093412 8.294844 6.628154 5.511508 30 C 7.535517 8.014645 9.410297 7.666511 6.300528 31 C 8.919400 9.352169 10.718735 8.978413 7.720762 32 H 1.095127 2.809140 2.640984 2.159847 2.117401 33 H 2.859076 1.092781 3.454934 4.186540 2.640138 34 H 2.721236 1.089930 2.898098 4.204007 3.028085 35 H 2.159654 4.168637 3.514235 1.090446 2.735109 36 H 2.170109 4.239960 2.693447 1.092373 3.443212 37 H 2.162448 4.697365 4.011357 1.092032 2.723080 38 H 3.226891 2.447999 2.688622 3.763440 3.749341 39 H 3.731381 3.917776 2.132991 3.571888 4.906906 40 H 5.160551 5.044326 3.426020 5.653629 6.478210 41 H 5.601748 5.737208 3.423532 5.338211 6.998019 42 H 4.941451 2.861272 3.751278 6.230924 5.524760 43 H 4.949147 5.359079 7.156571 5.826113 3.494499 44 H 6.457874 4.456315 4.798146 7.242510 7.037308 45 H 6.334269 6.883151 8.582551 6.862129 4.839562 46 H 4.576289 5.201290 6.168529 4.618784 3.724500 47 H 8.291075 8.757951 10.408368 8.610356 6.866670 48 H 7.056876 7.529449 8.545669 6.968481 6.149169 16 17 18 19 20 16 C 0.000000 17 C 2.373087 0.000000 18 C 6.631522 6.767324 0.000000 19 C 1.383832 2.789410 7.989051 0.000000 20 C 2.755843 1.392028 8.106463 2.427815 0.000000 21 C 3.399557 4.188201 6.862607 4.127617 4.808127 22 C 6.648343 7.246040 1.368299 8.003636 8.519611 23 C 2.362499 2.386245 8.615941 1.386727 1.385422 24 C 7.907602 7.745389 1.475053 9.255341 9.116627 25 C 4.531860 4.157773 7.379780 5.129256 4.790338 26 C 9.122825 9.106307 2.508231 10.484588 10.473322 27 C 8.094584 7.514555 2.483811 9.391618 8.887428 28 C 10.318196 10.100164 3.778988 11.671555 11.478771 29 C 9.417779 8.685824 3.763243 10.696569 10.046186 30 C 10.449889 9.912118 4.266759 11.767449 11.285333 31 C 11.803782 11.137761 5.704849 13.105987 12.499749 32 H 2.765236 3.841924 4.315324 3.983815 4.806270 33 H 4.122827 4.471247 3.651874 5.449177 5.722982 34 H 2.942441 4.211383 4.670916 4.230845 5.211459 35 H 4.558203 3.777760 4.067696 5.575621 4.938686 36 H 3.390384 2.954821 5.334455 4.165593 3.801814 37 H 4.579520 4.587080 4.291655 5.536885 5.538738 38 H 3.964231 2.856768 4.914652 5.015083 4.170673 39 H 3.354519 1.083656 6.547169 3.873024 2.148861 40 H 2.153663 3.872020 8.653311 1.082655 3.413037 41 H 3.838864 2.167470 8.870134 3.400136 1.083191 42 H 3.332127 4.695238 7.086473 3.994964 5.206585 43 H 7.563414 8.280954 2.213269 8.910041 9.542817 44 H 5.406234 4.677452 8.121598 5.875928 5.193429 45 H 9.246868 9.498333 2.735531 10.611674 10.839946 46 H 7.324775 6.548555 2.671916 8.577119 7.910668 47 H 11.254839 11.133971 4.655674 12.617013 12.511178 48 H 9.756690 8.769408 4.633401 10.980009 10.095147 21 22 23 24 25 21 C 0.000000 22 C 6.831145 0.000000 23 C 4.757869 8.823317 0.000000 24 C 7.924903 2.537096 9.767267 0.000000 25 C 2.090772 7.698499 5.219578 8.155587 0.000000 26 C 9.009591 3.024027 11.071060 1.401177 9.321791 27 C 8.087382 3.766339 9.712271 1.400713 7.969403 28 C 10.084052 4.405726 12.173534 2.421789 10.193729 29 C 9.266840 4.947895 10.947029 2.421645 8.969034 30 C 10.199566 5.203960 12.116970 2.791853 10.032808 31 C 11.461015 6.617900 13.394077 4.229959 11.150546 32 H 4.770742 4.231338 4.834853 5.697051 5.925147 33 H 3.246768 3.813512 6.102676 4.681517 3.888170 34 H 2.643484 4.435905 5.189863 5.960628 4.134363 35 H 6.320451 4.866926 5.701778 4.858481 6.509542 36 H 5.986473 5.798920 4.307495 6.372976 6.460494 37 H 6.876042 4.679950 5.932590 5.331867 7.535513 38 H 3.771611 5.620309 5.061286 5.617479 3.252694 39 H 4.684274 7.216513 3.372771 7.354052 4.244387 40 H 4.578330 8.519598 2.162821 9.983483 5.826329 41 H 5.646087 9.387810 2.141177 9.782090 5.306561 42 H 1.081178 6.853673 4.882421 8.263165 3.151686 43 H 7.550220 1.079872 9.793411 2.941861 8.483928 44 H 3.134985 8.548961 5.753179 8.768836 1.080450 45 H 9.156490 2.728794 11.316229 2.161696 9.690770 46 H 7.440728 4.029289 8.800731 2.146219 7.206386 47 H 10.959558 5.070321 13.168548 3.406345 11.131450 48 H 9.594706 5.890047 11.098843 3.406452 9.071304 26 27 28 29 30 26 C 0.000000 27 C 2.416383 0.000000 28 C 1.385770 2.791278 0.000000 29 C 2.790437 1.386813 2.428044 0.000000 30 C 2.407517 2.408020 1.400094 1.399081 0.000000 31 C 3.721772 3.722895 2.455602 2.455624 1.438107 32 H 6.806193 6.150467 8.075834 7.529426 8.390956 33 H 5.783981 4.955916 6.881398 6.199594 7.059165 34 H 6.992679 6.425742 8.223867 7.746492 8.555103 35 H 6.178471 4.656454 7.118191 5.839432 6.972064 36 H 7.649030 6.344736 8.705572 7.579608 8.674479 37 H 6.462390 5.534671 7.555607 6.775166 7.691046 38 H 6.957045 5.257949 7.818056 6.346784 7.551860 39 H 8.744904 6.944136 9.630829 8.023463 9.309771 40 H 11.154487 10.226562 12.389845 11.558339 12.574063 41 H 11.163230 9.422792 12.095136 10.502651 11.794351 42 H 9.278044 8.587445 10.432364 9.821783 10.678487 43 H 2.917800 4.303766 4.248519 5.302234 5.278027 44 H 9.941634 8.438608 10.712628 9.329036 10.431647 45 H 1.084585 3.403792 2.134230 3.874893 3.386333 46 H 3.394079 1.083604 3.874795 2.149139 3.394984 47 H 2.149517 3.875359 1.084118 3.408592 2.156378 48 H 3.874618 2.150693 3.408487 1.084211 2.154975 31 32 33 34 35 31 C 0.000000 32 H 9.800184 0.000000 33 H 8.384309 3.332473 0.000000 34 H 9.933491 2.564997 1.782786 0.000000 35 H 8.220655 3.061696 4.261918 4.696762 0.000000 36 H 9.958698 2.504167 4.745247 4.524658 1.777711 37 H 9.003655 2.488935 4.907378 4.832242 1.774825 38 H 8.731694 4.038558 2.563297 3.505524 3.446771 39 H 10.466700 4.295152 4.513218 4.671189 3.443787 40 H 13.939091 4.519893 6.127571 4.697153 6.462686 41 H 12.944760 5.779923 6.577928 6.219187 5.489329 42 H 11.986766 4.679061 3.638111 2.535644 6.706351 43 H 6.620329 5.167854 4.628954 5.197768 5.929500 44 H 11.461069 6.865201 4.777559 5.186107 7.123818 45 H 4.587659 6.827258 5.991937 6.998719 6.634130 46 H 4.601846 5.588599 4.449801 5.924444 3.815679 47 H 2.673548 8.952087 7.777824 9.065144 8.133054 48 H 2.673103 8.065315 6.683787 8.285761 6.068024 36 37 38 39 40 36 H 0.000000 37 H 1.774228 0.000000 38 H 3.959076 4.798865 0.000000 39 H 3.084795 4.626156 2.395781 0.000000 40 H 4.987343 6.207785 5.990303 4.955613 0.000000 41 H 4.456314 6.226686 4.730840 2.502868 4.297054 42 H 6.208359 6.992567 4.582457 5.348461 4.208413 43 H 6.843610 5.657491 6.598426 8.271468 9.359667 44 H 7.146518 8.296517 3.770178 4.606196 6.601515 45 H 7.949665 6.662011 7.478994 9.249051 11.193716 46 H 5.527164 4.944287 4.334798 5.921457 9.463722 47 H 9.686425 8.461420 8.853099 10.690753 13.298198 48 H 7.834300 7.198748 6.437819 8.001761 11.898384 41 42 43 44 45 41 H 0.000000 42 H 6.130534 0.000000 43 H 10.429948 7.504146 0.000000 44 H 5.510409 4.167953 9.337680 0.000000 45 H 11.601267 9.302974 2.269695 10.389909 0.000000 46 H 8.400443 8.008229 4.772269 7.644157 4.294738 47 H 13.148478 11.261085 4.705555 11.660750 2.462132 48 H 10.447195 10.240425 6.321974 9.316565 4.959040 46 47 48 46 H 0.000000 47 H 4.958894 0.000000 48 H 2.485760 4.300886 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2893848 0.0618054 0.0598615 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3108.1291569131 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : TetraHydroFuran, Eps= 7.425700 Eps(inf)= 1.974025 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-44069.chk" B after Tr= -0.000000 0.000001 0.000000 Rot= 1.000000 -0.000000 -0.000000 0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 41270043. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 241. Iteration 1 A*A^-1 deviation from orthogonality is 2.66D-15 for 3493 808. Iteration 1 A^-1*A deviation from unit magnitude is 4.44D-15 for 241. Iteration 1 A^-1*A deviation from orthogonality is 3.23D-15 for 3353 2812. Error on total polarization charges = 0.00945 SCF Done: E(RM062X) = -1794.88001253 A.U. after 3 cycles NFock= 3 Conv=0.64D-08 -V/T= 2.0070 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000477 -0.000002969 -0.000001865 2 9 0.000000332 -0.000002416 -0.000000406 3 9 -0.000000220 0.000001247 0.000000038 4 8 -0.000000219 0.000001367 0.000000585 5 7 0.000000000 -0.000001022 0.000003002 6 7 0.000000029 -0.000000196 -0.000001355 7 7 -0.000000358 0.000000128 0.000003762 8 7 -0.000000377 -0.000001418 0.000004874 9 7 -0.000000381 0.000002739 -0.000000360 10 6 -0.000000033 -0.000000011 0.000000208 11 6 0.000000177 -0.000000462 -0.000001631 12 6 0.000000098 -0.000001378 0.000001371 13 6 -0.000000124 0.000000330 0.000000090 14 6 0.000000011 0.000001040 -0.000002816 15 6 0.000000325 -0.000001187 -0.000001736 16 6 0.000000217 -0.000000882 -0.000000179 17 6 -0.000000274 0.000001934 0.000000411 18 6 0.000000235 -0.000000982 -0.000001441 19 6 0.000000041 -0.000000627 -0.000000227 20 6 -0.000000321 0.000002257 0.000000342 21 6 0.000000168 -0.000002027 0.000003631 22 6 0.000000547 -0.000002947 -0.000001740 23 6 -0.000000081 0.000000974 0.000000145 24 6 0.000000130 -0.000000295 -0.000001221 25 6 -0.000000086 0.000000274 0.000005129 26 6 0.000000254 -0.000001150 -0.000001569 27 6 -0.000000144 0.000001362 -0.000000750 28 6 0.000000100 -0.000000401 -0.000001310 29 6 -0.000000286 0.000002133 -0.000000464 30 6 -0.000000118 0.000001277 -0.000000805 31 6 -0.000000194 0.000002129 -0.000000578 32 1 0.000000324 -0.000001439 -0.000002054 33 1 0.000000074 -0.000001416 0.000001569 34 1 0.000000302 -0.000002570 0.000000892 35 1 -0.000000120 0.000002003 -0.000002409 36 1 -0.000000014 0.000001483 -0.000002819 37 1 0.000000172 0.000000671 -0.000004061 38 1 -0.000000307 0.000001559 0.000001782 39 1 -0.000000428 0.000002907 0.000000606 40 1 0.000000260 -0.000001621 -0.000000386 41 1 -0.000000511 0.000003471 0.000000570 42 1 0.000000207 -0.000003125 0.000003149 43 1 0.000000640 -0.000003753 -0.000001812 44 1 -0.000000543 0.000001042 0.000005957 45 1 0.000000456 -0.000002407 -0.000002009 46 1 -0.000000222 0.000001980 -0.000000467 47 1 0.000000246 -0.000001012 -0.000001570 48 1 -0.000000460 0.000003403 -0.000000073 ------------------------------------------------------------------- Cartesian Forces: Max 0.000005957 RMS 0.000001634 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000253 RMS 0.000000062 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 26 DE= -7.73D-12 DEPred=-2.24D-11 R= 3.45D-01 Trust test= 3.45D-01 RLast= 3.82D-05 DXMaxT set to 5.00D-02 ITU= 0 0 -1 -1 0 -1 -1 0 0 0 0 0 -1 0 0 0 0 0 -1 1 ITU= 1 0 1 0 0 0 Eigenvalues --- 0.00187 0.00246 0.00379 0.00483 0.00534 Eigenvalues --- 0.00793 0.00925 0.01251 0.01436 0.01490 Eigenvalues --- 0.01564 0.01808 0.01906 0.02088 0.02102 Eigenvalues --- 0.02147 0.02155 0.02183 0.02186 0.02191 Eigenvalues --- 0.02199 0.02210 0.02212 0.02233 0.02239 Eigenvalues --- 0.02256 0.02273 0.02281 0.02294 0.02312 Eigenvalues --- 0.02489 0.02510 0.02570 0.02798 0.04021 Eigenvalues --- 0.04875 0.05125 0.05229 0.05634 0.05643 Eigenvalues --- 0.05720 0.05820 0.06318 0.06567 0.07028 Eigenvalues --- 0.07685 0.08230 0.08416 0.09256 0.12465 Eigenvalues --- 0.14448 0.14902 0.15896 0.15939 0.15997 Eigenvalues --- 0.16000 0.16002 0.16003 0.16007 0.16009 Eigenvalues --- 0.16033 0.16070 0.16179 0.16452 0.17247 Eigenvalues --- 0.17502 0.19264 0.20392 0.21137 0.22005 Eigenvalues --- 0.22478 0.22737 0.23472 0.23971 0.24090 Eigenvalues --- 0.24281 0.24487 0.24887 0.24998 0.25052 Eigenvalues --- 0.25267 0.25650 0.25971 0.26538 0.27471 Eigenvalues --- 0.28160 0.28940 0.29521 0.30510 0.31521 Eigenvalues --- 0.32625 0.32895 0.33850 0.34079 0.34547 Eigenvalues --- 0.34562 0.34580 0.34692 0.34908 0.35123 Eigenvalues --- 0.35471 0.35492 0.35519 0.35604 0.35651 Eigenvalues --- 0.35655 0.35723 0.35921 0.36127 0.36291 Eigenvalues --- 0.37047 0.39775 0.40189 0.41930 0.42643 Eigenvalues --- 0.43034 0.43426 0.44349 0.45896 0.46240 Eigenvalues --- 0.46745 0.46961 0.47289 0.47512 0.47658 Eigenvalues --- 0.48118 0.49349 0.49625 0.50695 0.52557 Eigenvalues --- 0.53117 0.53499 0.54774 0.56852 0.60975 Eigenvalues --- 0.64501 0.66499 1.30345 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 26 25 24 23 22 21 20 19 18 17 RFO step: Lambda=-1.00291148D-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: 0.45837 0.54163 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00000909 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29779 0.00000 -0.00000 0.00000 0.00000 3.29779 R2 3.24217 0.00000 0.00000 0.00000 0.00000 3.24217 R3 2.55464 0.00000 -0.00000 0.00000 0.00000 2.55464 R4 2.53213 0.00000 0.00000 -0.00000 -0.00000 2.53213 R5 2.65871 0.00000 0.00000 -0.00000 0.00000 2.65871 R6 1.83934 0.00000 -0.00000 0.00000 0.00000 1.83934 R7 2.54915 -0.00000 0.00000 0.00000 0.00000 2.54915 R8 2.74124 0.00000 -0.00000 0.00000 0.00000 2.74124 R9 2.53557 -0.00000 -0.00000 0.00000 0.00000 2.53557 R10 2.44885 -0.00000 0.00000 -0.00000 0.00000 2.44885 R11 2.60878 0.00000 -0.00000 0.00000 0.00000 2.60878 R12 2.49833 -0.00000 0.00000 -0.00000 -0.00000 2.49833 R13 2.49887 0.00000 0.00000 -0.00000 -0.00000 2.49887 R14 2.56132 0.00000 -0.00000 0.00000 -0.00000 2.56132 R15 2.18818 -0.00000 0.00000 0.00000 0.00000 2.18818 R16 2.93982 -0.00000 -0.00000 -0.00000 -0.00000 2.93982 R17 2.92475 0.00000 0.00000 0.00000 0.00000 2.92475 R18 2.89469 0.00000 0.00000 -0.00000 0.00000 2.89469 R19 2.89268 0.00000 0.00000 -0.00000 0.00000 2.89268 R20 2.84854 0.00000 0.00000 -0.00000 -0.00000 2.84854 R21 2.06949 -0.00000 -0.00000 0.00000 -0.00000 2.06949 R22 2.06506 -0.00000 -0.00000 0.00000 0.00000 2.06506 R23 2.05967 -0.00000 -0.00000 0.00000 0.00000 2.05967 R24 2.63332 -0.00000 0.00000 -0.00000 0.00000 2.63332 R25 2.63704 -0.00000 -0.00000 0.00000 0.00000 2.63704 R26 2.06065 0.00000 -0.00000 0.00000 0.00000 2.06065 R27 2.06429 -0.00000 -0.00000 -0.00000 -0.00000 2.06429 R28 2.06364 0.00000 -0.00000 0.00000 0.00000 2.06364 R29 2.61506 0.00000 -0.00000 0.00000 -0.00000 2.61506 R30 2.63055 0.00000 0.00000 -0.00000 -0.00000 2.63055 R31 2.04781 -0.00000 -0.00000 0.00000 0.00000 2.04781 R32 2.58571 0.00000 0.00000 -0.00000 -0.00000 2.58571 R33 2.78745 0.00000 0.00000 -0.00000 -0.00000 2.78745 R34 2.62054 -0.00000 0.00000 -0.00000 0.00000 2.62054 R35 2.04592 0.00000 0.00000 -0.00000 0.00000 2.04592 R36 2.61807 0.00000 -0.00000 0.00000 -0.00000 2.61807 R37 2.04693 0.00000 0.00000 -0.00000 -0.00000 2.04693 R38 2.04313 -0.00000 0.00000 -0.00000 -0.00000 2.04313 R39 2.04066 0.00000 0.00000 -0.00000 -0.00000 2.04066 R40 2.64784 -0.00000 0.00000 -0.00000 -0.00000 2.64784 R41 2.64696 0.00000 -0.00000 0.00000 0.00000 2.64696 R42 2.04176 0.00000 0.00000 -0.00000 -0.00000 2.04176 R43 2.61873 -0.00000 0.00000 0.00000 0.00000 2.61873 R44 2.04957 -0.00000 0.00000 -0.00000 -0.00000 2.04957 R45 2.62070 -0.00000 0.00000 -0.00000 -0.00000 2.62070 R46 2.04771 -0.00000 0.00000 -0.00000 0.00000 2.04771 R47 2.64579 0.00000 0.00000 0.00000 0.00000 2.64579 R48 2.04869 0.00000 0.00000 0.00000 0.00000 2.04869 R49 2.64388 0.00000 0.00000 0.00000 0.00000 2.64388 R50 2.04886 0.00000 0.00000 0.00000 0.00000 2.04886 R51 2.71763 0.00000 -0.00000 0.00000 0.00000 2.71763 A1 1.56070 -0.00000 0.00000 -0.00000 0.00000 1.56070 A2 1.87626 0.00000 0.00000 0.00000 0.00000 1.87626 A3 2.09755 -0.00000 -0.00000 -0.00000 -0.00000 2.09755 A4 1.91305 0.00000 -0.00000 -0.00000 -0.00000 1.91305 A5 2.26402 0.00000 -0.00000 -0.00000 -0.00000 2.26402 A6 1.95065 0.00000 -0.00000 0.00000 -0.00000 1.95065 A7 1.79294 0.00000 0.00000 -0.00000 -0.00000 1.79294 A8 1.79177 -0.00000 -0.00000 0.00000 0.00000 1.79177 A9 1.87158 -0.00000 0.00000 -0.00000 -0.00000 1.87158 A10 1.90138 0.00000 -0.00000 0.00000 0.00000 1.90138 A11 1.92961 0.00000 -0.00000 0.00000 -0.00000 1.92961 A12 1.92125 0.00000 0.00000 -0.00000 0.00000 1.92125 A13 1.91053 -0.00000 -0.00000 0.00000 0.00000 1.91053 A14 1.92867 -0.00000 -0.00000 0.00000 0.00000 1.92867 A15 1.94042 -0.00000 -0.00000 0.00000 -0.00000 1.94042 A16 1.94841 0.00000 0.00000 -0.00000 -0.00000 1.94841 A17 1.85779 0.00000 0.00000 0.00000 0.00000 1.85779 A18 1.92060 -0.00000 -0.00000 0.00000 0.00000 1.92060 A19 1.91218 0.00000 -0.00000 0.00000 0.00000 1.91218 A20 1.88230 -0.00000 -0.00000 0.00000 0.00000 1.88230 A21 1.92779 -0.00000 -0.00000 0.00000 0.00000 1.92779 A22 1.89952 0.00000 0.00000 -0.00000 -0.00000 1.89952 A23 1.87792 0.00000 0.00000 -0.00000 -0.00000 1.87792 A24 1.89321 0.00000 -0.00000 -0.00000 -0.00000 1.89321 A25 1.95321 0.00000 0.00000 0.00000 0.00000 1.95321 A26 1.91160 -0.00000 0.00000 -0.00000 -0.00000 1.91160 A27 2.13273 -0.00000 -0.00000 0.00000 0.00000 2.13273 A28 2.11511 0.00000 0.00000 -0.00000 -0.00000 2.11511 A29 2.03535 0.00000 0.00000 -0.00000 -0.00000 2.03535 A30 1.91670 0.00000 -0.00000 0.00000 0.00000 1.91670 A31 1.92914 -0.00000 -0.00000 0.00000 0.00000 1.92914 A32 1.91892 0.00000 -0.00000 -0.00000 -0.00000 1.91892 A33 1.90342 0.00000 0.00000 0.00000 0.00000 1.90342 A34 1.89931 -0.00000 0.00000 -0.00000 -0.00000 1.89931 A35 1.89591 -0.00000 0.00000 -0.00000 -0.00000 1.89591 A36 1.98871 -0.00000 0.00000 -0.00000 0.00000 1.98871 A37 2.11410 0.00000 0.00000 -0.00000 0.00000 2.11410 A38 2.18037 -0.00000 -0.00000 0.00000 -0.00000 2.18037 A39 2.07456 0.00000 -0.00000 0.00000 0.00000 2.07456 A40 2.04856 -0.00000 0.00000 -0.00000 -0.00000 2.04856 A41 2.16003 0.00000 -0.00000 0.00000 0.00000 2.16003 A42 2.12733 -0.00000 0.00000 -0.00000 -0.00000 2.12733 A43 2.06255 -0.00000 -0.00000 -0.00000 -0.00000 2.06255 A44 2.09328 0.00000 0.00000 0.00000 0.00000 2.09328 A45 2.00332 -0.00000 0.00000 -0.00000 0.00000 2.00332 A46 2.07576 -0.00000 0.00000 0.00000 0.00000 2.07576 A47 2.20407 0.00000 -0.00000 -0.00000 -0.00000 2.20407 A48 2.04232 -0.00000 -0.00000 -0.00000 -0.00000 2.04232 A49 2.11491 -0.00000 0.00000 -0.00000 -0.00000 2.11491 A50 2.12595 0.00000 -0.00000 0.00000 0.00000 2.12595 A51 2.06721 -0.00000 -0.00000 0.00000 0.00000 2.06721 A52 2.12494 0.00000 -0.00000 0.00000 -0.00000 2.12494 A53 2.09104 -0.00000 0.00000 -0.00000 -0.00000 2.09104 A54 1.92546 0.00000 0.00000 0.00000 0.00000 1.92546 A55 2.13947 0.00000 0.00000 -0.00000 -0.00000 2.13947 A56 2.21823 -0.00000 -0.00000 0.00000 0.00000 2.21823 A57 1.92136 -0.00000 -0.00000 0.00000 -0.00000 1.92136 A58 2.11011 0.00000 0.00000 -0.00000 0.00000 2.11011 A59 2.25167 -0.00000 -0.00000 -0.00000 -0.00000 2.25167 A60 2.06680 0.00000 -0.00000 0.00000 0.00000 2.06680 A61 2.08225 -0.00000 0.00000 -0.00000 -0.00000 2.08225 A62 2.13413 0.00000 0.00000 -0.00000 0.00000 2.13413 A63 2.11840 0.00000 -0.00000 -0.00000 -0.00000 2.11840 A64 2.08476 -0.00000 -0.00000 0.00000 0.00000 2.08476 A65 2.08003 0.00000 0.00000 0.00000 0.00000 2.08003 A66 2.00136 -0.00000 0.00000 0.00000 0.00000 2.00136 A67 2.12466 0.00000 -0.00000 0.00000 -0.00000 2.12466 A68 2.15715 -0.00000 0.00000 -0.00000 0.00000 2.15715 A69 2.10624 0.00000 -0.00000 0.00000 -0.00000 2.10624 A70 2.09957 0.00000 -0.00000 -0.00000 -0.00000 2.09957 A71 2.07730 -0.00000 0.00000 -0.00000 0.00000 2.07730 A72 2.10530 0.00000 -0.00000 0.00000 -0.00000 2.10530 A73 2.07632 0.00000 0.00000 -0.00000 -0.00000 2.07632 A74 2.10155 -0.00000 0.00000 0.00000 0.00000 2.10155 A75 2.08706 0.00000 -0.00000 -0.00000 -0.00000 2.08706 A76 2.10303 -0.00000 0.00000 -0.00000 0.00000 2.10303 A77 2.09307 0.00000 -0.00000 0.00000 -0.00000 2.09307 A78 2.08775 0.00000 -0.00000 -0.00000 -0.00000 2.08775 A79 2.10330 -0.00000 -0.00000 0.00000 0.00000 2.10330 A80 2.09214 0.00000 0.00000 -0.00000 -0.00000 2.09214 A81 2.09996 -0.00000 0.00000 -0.00000 0.00000 2.09996 A82 2.09098 0.00000 -0.00000 0.00000 -0.00000 2.09098 A83 2.09224 -0.00000 -0.00000 0.00000 -0.00000 2.09224 A84 3.14138 0.00000 0.00000 0.00000 0.00000 3.14138 A85 3.14152 0.00000 -0.00000 -0.00000 -0.00000 3.14152 D1 0.00628 -0.00000 0.00000 -0.00001 -0.00001 0.00627 D2 -3.13701 -0.00000 -0.00000 -0.00000 -0.00000 -3.13702 D3 -0.00629 0.00000 -0.00000 0.00001 0.00001 -0.00628 D4 3.12630 0.00000 -0.00000 0.00000 0.00000 3.12631 D5 -2.89544 -0.00000 0.00000 -0.00000 0.00000 -2.89544 D6 -0.81657 0.00000 0.00000 -0.00000 0.00000 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0.00000 0.00303 D80 -3.13680 -0.00000 -0.00000 0.00000 0.00000 -3.13680 D81 0.00149 0.00000 -0.00000 0.00000 0.00000 0.00149 D82 -3.13981 0.00000 0.00000 0.00000 0.00000 -3.13981 D83 3.13398 -0.00000 -0.00000 0.00000 -0.00000 3.13398 D84 -0.00732 -0.00000 -0.00000 0.00000 -0.00000 -0.00732 D85 0.00540 -0.00000 0.00000 -0.00001 -0.00001 0.00540 D86 -3.12625 -0.00000 0.00000 -0.00000 -0.00000 -3.12625 D87 3.13872 -0.00000 0.00000 -0.00001 -0.00001 3.13872 D88 0.00707 0.00000 0.00000 0.00000 0.00000 0.00707 D89 -2.95526 0.00000 0.00001 0.00000 0.00001 -2.95525 D90 0.18646 0.00000 0.00001 0.00000 0.00001 0.18647 D91 0.19491 0.00000 0.00001 -0.00000 0.00001 0.19492 D92 -2.94655 0.00000 0.00001 -0.00000 0.00001 -2.94654 D93 3.14089 -0.00000 -0.00000 -0.00000 -0.00000 3.14089 D94 -0.00129 -0.00000 -0.00000 -0.00000 -0.00000 -0.00129 D95 -0.00247 -0.00000 -0.00000 -0.00000 -0.00000 -0.00247 D96 3.13853 -0.00000 -0.00000 -0.00000 -0.00000 3.13853 D97 3.14013 0.00000 0.00000 -0.00000 -0.00000 3.14013 D98 -0.00087 0.00000 0.00000 -0.00000 0.00000 -0.00087 D99 -0.00175 0.00000 0.00000 -0.00000 -0.00000 -0.00175 D100 3.14044 -0.00000 0.00000 -0.00000 -0.00000 3.14044 D101 -3.13318 -0.00000 -0.00000 0.00000 0.00000 -3.13318 D102 0.02183 0.00000 0.00000 0.00000 0.00000 0.02183 D103 0.00828 -0.00000 0.00000 0.00000 0.00000 0.00828 D104 -3.11989 0.00000 0.00000 0.00000 0.00000 -3.11989 D105 3.13486 0.00000 -0.00000 -0.00000 -0.00000 3.13486 D106 -0.00403 0.00000 0.00000 -0.00000 -0.00000 -0.00403 D107 -0.00660 -0.00000 -0.00000 -0.00000 -0.00000 -0.00660 D108 3.13769 0.00000 -0.00000 -0.00000 -0.00000 3.13769 D109 -0.00445 0.00000 0.00000 -0.00000 -0.00000 -0.00445 D110 -3.13934 0.00000 0.00000 -0.00000 0.00000 -3.13934 D111 3.12388 -0.00000 -0.00000 -0.00000 -0.00000 3.12388 D112 -0.01101 -0.00000 -0.00000 -0.00000 -0.00000 -0.01101 D113 0.00115 0.00000 0.00000 -0.00000 0.00000 0.00115 D114 -3.13882 0.00000 0.00000 0.00000 0.00000 -3.13882 D115 3.14000 0.00000 0.00000 -0.00000 -0.00000 3.14000 D116 0.00003 -0.00000 0.00000 0.00000 0.00000 0.00003 D117 -0.00112 -0.00000 -0.00000 -0.00000 -0.00000 -0.00112 D118 -3.13950 -0.00000 0.00000 -0.00000 -0.00000 -3.13950 D119 3.13381 -0.00000 -0.00000 0.00000 -0.00000 3.13381 D120 -0.00457 -0.00000 -0.00000 -0.00000 -0.00000 -0.00457 D121 0.00277 -0.00000 -0.00000 0.00000 0.00000 0.00277 D122 3.14114 -0.00000 -0.00000 0.00000 0.00000 3.14114 D123 -3.14044 -0.00000 -0.00000 0.00000 0.00000 -3.14044 D124 -0.00206 -0.00000 -0.00000 0.00000 -0.00000 -0.00206 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000056 0.000006 NO RMS Displacement 0.000009 0.000004 NO Predicted change in Energy=-1.181127D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.754061 -1.556155 2.612420 2 9 0 -3.553497 -0.916313 1.743569 3 9 0 -6.941342 -0.984598 -1.483169 4 8 0 -0.784396 0.301701 -1.226880 5 7 0 -2.197470 2.004084 0.781224 6 7 0 1.567656 -1.039564 0.239325 7 7 0 -1.989664 2.741069 -0.329335 8 7 0 -3.821803 3.467812 0.764220 9 7 0 8.692216 0.789795 -1.727321 10 6 0 -1.505907 -0.181836 -0.120056 11 6 0 -0.868395 -1.541089 0.287585 12 6 0 -1.382547 0.832740 1.042195 13 6 0 -2.976642 -0.398237 -0.489566 14 6 0 -0.781962 -2.492233 -0.908670 15 6 0 0.496941 -1.353668 0.898268 16 6 0 -3.934257 -0.760058 0.455888 17 6 0 -3.422266 -0.242395 -1.802747 18 6 0 2.666614 -0.934881 1.068262 19 6 0 -5.270400 -0.963007 0.158357 20 6 0 -4.754783 -0.437304 -2.155096 21 6 0 -3.298935 2.440000 1.411369 22 6 0 2.412609 -1.177126 2.390776 23 6 0 -5.654074 -0.794281 -1.163512 24 6 0 3.971120 -0.574311 0.481715 25 6 0 -2.987401 3.607763 -0.294679 26 6 0 5.155680 -0.667614 1.224285 27 6 0 4.030140 -0.128874 -0.844972 28 6 0 6.372305 -0.315635 0.661884 29 6 0 5.242505 0.224099 -1.418413 30 6 0 6.417058 0.132562 -0.663778 31 6 0 7.677350 0.496638 -1.253070 32 1 0 -1.521973 -1.972919 1.052869 33 1 0 -0.337302 1.141082 1.123178 34 1 0 -1.711324 0.407158 1.990209 35 1 0 -0.120401 -2.072925 -1.667347 36 1 0 -1.770853 -2.649576 -1.345264 37 1 0 -0.384172 -3.457684 -0.588984 38 1 0 -1.022319 1.238092 -1.344985 39 1 0 -2.696936 0.030377 -2.560244 40 1 0 -5.980194 -1.239401 0.927733 41 1 0 -5.097973 -0.317317 -3.175451 42 1 0 -3.666321 1.987478 2.321972 43 1 0 3.091406 -1.146329 3.230067 44 1 0 -3.109537 4.364487 -1.056142 45 1 0 5.133580 -1.029394 2.246513 46 1 0 3.112430 -0.061521 -1.417221 47 1 0 7.287272 -0.390965 1.238488 48 1 0 5.285703 0.571089 -2.444690 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.440648 0.000000 3 F 8.736118 4.679102 0.000000 4 O 4.534171 4.239699 6.295096 0.000000 5 N 4.973944 3.360600 6.046819 2.987871 0.000000 6 N 2.561325 5.338927 8.681765 3.079106 4.871716 7 N 5.886262 4.485415 6.303257 2.865096 1.348952 8 N 7.042345 4.500185 5.882706 4.818152 2.186606 9 N 9.346183 12.841938 15.735826 9.502360 11.240666 10 C 3.802978 2.864468 5.660959 1.406927 2.463495 11 C 2.835040 3.117693 6.350271 2.386741 3.818163 12 C 3.568966 2.874741 6.370274 2.405928 1.450604 13 C 4.988110 2.363907 4.129154 2.416504 2.827218 14 C 3.953945 4.147203 6.367180 2.811997 5.007621 15 C 1.745116 4.160752 7.818920 2.983006 4.306744 16 C 5.221564 1.351856 3.585097 3.725677 3.280663 17 C 6.217827 3.612166 3.610664 2.754273 3.636440 18 C 2.535402 6.256690 9.941082 4.325076 5.690275 19 C 6.532104 2.337270 2.342461 4.862365 4.316768 20 C 7.370780 4.107569 2.352033 4.143873 4.595889 21 C 5.817092 3.382307 5.776968 4.225588 1.341764 22 C 1.715684 6.006773 10.126249 5.049277 5.827828 23 C 7.476785 3.588654 1.339948 4.991889 4.853963 24 C 3.981631 7.637348 11.095536 5.128511 6.692483 25 C 7.008268 4.994216 6.175430 4.080721 2.086468 26 C 4.700071 8.728188 12.400352 6.498637 7.836012 27 C 4.972262 8.051842 11.023293 4.848815 6.780645 28 C 6.075207 10.002619 13.501924 7.427442 8.878985 29 C 6.289916 9.416385 12.243825 6.030442 7.959898 30 C 6.756832 10.310549 13.430052 7.225416 8.933125 31 C 8.190721 11.709321 14.695345 8.464032 10.194254 32 H 2.790381 2.391771 6.064472 3.303812 4.043097 33 H 3.268639 3.868032 7.411134 2.535198 2.078926 34 H 3.212455 2.281668 6.430741 3.349624 2.061105 35 H 4.398653 4.975766 6.909675 2.504745 5.189578 36 H 4.820169 3.965212 5.433703 3.114024 5.134248 37 H 3.893633 4.684441 7.064857 3.834067 5.915778 38 H 5.159884 4.537344 6.324103 0.973337 2.547251 39 H 6.417392 4.489178 4.495025 2.347186 3.912850 40 H 6.949007 2.580471 2.607907 5.832124 4.985043 41 H 8.323490 5.190468 2.589806 4.773579 5.427439 42 H 5.672872 2.962986 5.834218 4.872545 2.128780 43 H 2.452065 6.813026 11.085882 6.081366 6.625266 44 H 7.964907 5.993524 6.593769 4.684193 3.127184 45 H 4.426235 8.702359 12.637891 6.989901 8.068046 46 H 4.902432 7.426697 10.096274 3.918342 6.106956 47 H 6.777035 10.865237 14.498734 8.468155 9.793145 48 H 7.115849 9.893701 12.363062 6.196913 8.273927 6 7 8 9 10 6 N 0.000000 7 N 5.222172 0.000000 8 N 7.045440 2.254052 0.000000 9 N 7.614040 10.948260 13.037647 0.000000 10 C 3.211174 2.970049 4.411943 10.369623 0.000000 11 C 2.487609 4.469308 5.834286 10.044807 1.555687 12 C 3.585222 2.427222 3.601506 10.448584 1.547711 13 C 4.646851 3.294699 4.151218 11.794308 1.531806 14 C 2.991461 5.402001 6.896472 10.059917 2.546358 15 C 1.295877 4.945410 6.474271 8.868522 2.534083 16 C 5.513263 4.081165 4.240589 12.907218 2.561823 17 C 5.450215 3.622754 4.529303 12.158609 2.550989 18 C 1.380509 6.094819 7.847020 6.862774 4.403307 19 C 6.838963 4.972047 4.700815 14.197983 3.854756 20 C 6.787430 4.591442 4.964150 13.509646 3.842115 21 C 6.096290 2.198837 1.322343 12.504489 3.526221 22 C 2.315515 6.490860 7.942860 7.762793 4.759165 23 C 7.360808 5.159695 5.023823 14.444487 4.321016 24 C 2.460051 6.868806 8.783406 5.387892 5.523947 25 C 6.529269 1.322059 1.355390 12.099870 4.072638 26 C 3.739306 8.067763 9.894878 4.831470 6.813220 27 C 2.840578 6.688834 8.785139 4.832954 5.583559 28 C 4.877220 8.958151 10.874041 3.508884 7.918052 29 C 4.224861 7.734694 9.871537 3.509408 6.884154 30 C 5.070126 8.808470 10.862659 2.596039 7.947821 31 C 6.474220 9.967042 12.046903 1.157933 9.277729 32 H 3.328485 4.934663 5.913889 10.940370 2.141026 33 H 3.027421 2.720304 4.205267 9.475280 2.159023 34 H 3.988773 3.302257 3.914687 11.054415 2.200530 35 H 2.748231 5.334694 7.093142 9.266120 2.808906 36 H 4.030968 5.489904 6.788134 11.020483 2.767865 37 H 3.216059 6.408554 7.849265 10.085520 3.494191 38 H 3.795487 2.055782 4.154216 9.732386 1.936621 39 H 5.212399 3.581207 4.912570 11.444792 2.723618 40 H 7.581812 5.774832 5.181046 15.048141 4.715458 41 H 7.524157 5.207272 5.610420 13.910143 4.717704 42 H 6.394913 3.226222 2.154566 13.060040 3.916224 43 H 3.358237 7.321099 8.669669 7.726147 5.769650 44 H 7.263479 2.101868 2.150597 12.349505 4.910899 45 H 4.092032 8.461205 10.130200 5.636018 7.099423 46 H 2.467192 5.921939 8.080746 5.652868 4.798556 47 H 5.842347 9.916110 11.769734 3.487705 8.899965 48 H 4.860248 7.881275 10.081407 3.488092 7.217810 11 12 13 14 15 11 C 0.000000 12 C 2.543394 0.000000 13 C 2.520869 2.530363 0.000000 14 C 1.530741 3.901540 3.062203 0.000000 15 C 1.507383 2.886792 3.860662 2.489367 0.000000 16 C 3.168256 3.064635 1.393493 3.847000 4.492615 17 C 3.546597 3.661975 1.395461 3.582226 4.887800 18 C 3.670590 4.418243 5.878874 4.269225 2.216250 19 C 4.441681 4.372788 2.449508 4.860365 5.827718 20 C 4.721128 4.817433 2.436658 4.643234 6.143563 21 C 4.797863 2.528264 3.431183 6.003720 5.391091 22 C 3.914188 4.501271 6.160119 4.777147 2.434857 23 C 5.056297 5.075262 2.789211 5.165797 6.511439 24 C 4.938952 5.563782 7.017534 5.310685 3.584805 25 C 5.598205 3.473261 4.010752 6.515435 6.178961 26 C 6.158720 6.710635 8.315318 6.567672 4.720254 27 C 5.222325 5.812339 7.020959 5.361515 4.125834 28 C 7.353201 7.848638 9.419950 7.641187 5.971037 29 C 6.585545 7.093401 8.294844 6.628159 5.511509 30 C 7.535517 8.014639 9.410298 7.666512 6.300528 31 C 8.919400 9.352162 10.718736 8.978414 7.720762 32 H 1.095127 2.809141 2.640983 2.159847 2.117401 33 H 2.859076 1.092781 3.454934 4.186538 2.640137 34 H 2.721236 1.089930 2.898099 4.204007 3.028082 35 H 2.159654 4.168635 3.514237 1.090446 2.735110 36 H 2.170109 4.239961 2.693450 1.092373 3.443212 37 H 2.162448 4.697365 4.011359 1.092032 2.723080 38 H 3.226891 2.448000 2.688623 3.763438 3.749341 39 H 3.731380 3.917776 2.132991 3.571887 4.906907 40 H 5.160552 5.044326 3.426020 5.653634 6.478209 41 H 5.601747 5.737209 3.423532 5.338212 6.998020 42 H 4.941448 2.861272 3.751272 6.230921 5.524757 43 H 4.949147 5.359082 7.156572 5.826111 3.494499 44 H 6.457875 4.456315 4.798147 7.242510 7.037307 45 H 6.334267 6.883156 8.582552 6.862122 4.839560 46 H 4.576291 5.201273 6.168526 4.618795 3.724502 47 H 8.291074 8.757953 10.408370 8.610351 6.866669 48 H 7.056878 7.529434 8.545668 6.968490 6.149170 16 17 18 19 20 16 C 0.000000 17 C 2.373087 0.000000 18 C 6.631521 6.767325 0.000000 19 C 1.383832 2.789410 7.989049 0.000000 20 C 2.755843 1.392028 8.106464 2.427815 0.000000 21 C 3.399552 4.188197 6.862604 4.127611 4.808123 22 C 6.648342 7.246041 1.368299 8.003634 8.519612 23 C 2.362499 2.386245 8.615941 1.386727 1.385422 24 C 7.907601 7.745391 1.475053 9.255340 9.116629 25 C 4.531859 4.157775 7.379778 5.129256 4.790340 26 C 9.122825 9.106310 2.508231 10.484588 10.473325 27 C 8.094582 7.514557 2.483811 9.391618 8.887431 28 C 10.318196 10.100167 3.778988 11.671555 11.478774 29 C 9.417777 8.685826 3.763243 10.696568 10.046189 30 C 10.449888 9.912121 4.266759 11.767449 11.285336 31 C 11.803781 11.137764 5.704849 13.105988 12.499753 32 H 2.765236 3.841922 4.315324 3.983814 4.806268 33 H 4.122827 4.471247 3.651870 5.449177 5.722982 34 H 2.942442 4.211384 4.670910 4.230845 5.211459 35 H 4.558206 3.777761 4.067697 5.575625 4.938689 36 H 3.390390 2.954822 5.334455 4.165599 3.801817 37 H 4.579525 4.587082 4.291654 5.536890 5.538740 38 H 3.964231 2.856769 4.914653 5.015083 4.170673 39 H 3.354520 1.083656 6.547171 3.873024 2.148861 40 H 2.153663 3.872020 8.653310 1.082655 3.413037 41 H 3.838864 2.167470 8.870136 3.400136 1.083191 42 H 3.332119 4.695232 7.086469 3.994955 5.206578 43 H 7.563413 8.280956 2.213269 8.910040 9.542818 44 H 5.406233 4.677454 8.121596 5.875928 5.193431 45 H 9.246867 9.498335 2.735531 10.611673 10.839948 46 H 7.324772 6.548556 2.671916 8.577117 7.910670 47 H 11.254839 11.133974 4.655674 12.617014 12.511181 48 H 9.756688 8.769410 4.633401 10.980009 10.095151 21 22 23 24 25 21 C 0.000000 22 C 6.831147 0.000000 23 C 4.757864 8.823316 0.000000 24 C 7.924899 2.537096 9.767267 0.000000 25 C 2.090772 7.698503 5.219579 8.155584 0.000000 26 C 9.009594 3.024027 11.071061 1.401177 9.321796 27 C 8.087369 3.766338 9.712273 1.400713 7.969389 28 C 10.084053 4.405726 12.173535 2.421789 10.193731 29 C 9.266827 4.947894 10.947031 2.421645 8.969020 30 C 10.199560 5.203960 12.116972 2.791853 10.032802 31 C 11.461009 6.617900 13.394079 4.229959 11.150540 32 H 4.770741 4.231338 4.834852 5.697051 5.925148 33 H 3.246770 3.813515 6.102676 4.681511 3.888170 34 H 2.643485 4.435903 5.189864 5.960621 4.134364 35 H 6.320448 4.866925 5.701782 4.858483 6.509541 36 H 5.986472 5.798919 4.307501 6.372976 6.460497 37 H 6.876041 4.679946 5.932594 5.331866 7.535514 38 H 3.771611 5.620313 5.061287 5.617479 3.252696 39 H 4.684271 7.216516 3.372771 7.354055 4.244390 40 H 4.578323 8.519596 2.162821 9.983482 5.826328 41 H 5.646083 9.387811 2.141177 9.782093 5.306563 42 H 1.081178 6.853674 4.882412 8.263160 3.151686 43 H 7.550224 1.079872 9.793411 2.941860 8.483934 44 H 3.134985 8.548965 5.753180 8.768833 1.080450 45 H 9.156499 2.728795 11.316229 2.161696 9.690781 46 H 7.440707 4.029288 8.800732 2.146219 7.206364 47 H 10.959563 5.070321 13.168550 3.406345 11.131457 48 H 9.594687 5.890047 11.098845 3.406452 9.071283 26 27 28 29 30 26 C 0.000000 27 C 2.416383 0.000000 28 C 1.385770 2.791278 0.000000 29 C 2.790437 1.386813 2.428044 0.000000 30 C 2.407517 2.408020 1.400094 1.399081 0.000000 31 C 3.721772 3.722895 2.455602 2.455624 1.438107 32 H 6.806192 6.150469 8.075833 7.529428 8.390956 33 H 5.783982 4.955901 6.881397 6.199579 7.059157 34 H 6.992676 6.425730 8.223864 7.746480 8.555095 35 H 6.178468 4.656461 7.118189 5.839439 6.972066 36 H 7.649027 6.344742 8.705570 7.579614 8.674480 37 H 6.462383 5.534678 7.555602 6.775173 7.691047 38 H 6.957049 5.257942 7.818059 6.346778 7.551859 39 H 8.744908 6.944139 9.630833 8.023467 9.309775 40 H 11.154486 10.226560 12.389844 11.558338 12.574062 41 H 11.163233 9.422796 12.095140 10.502656 11.794356 42 H 9.278046 8.587432 10.432364 9.821770 10.678481 43 H 2.917800 4.303764 4.248519 5.302232 5.278026 44 H 9.941639 8.438594 10.712631 9.329022 10.431642 45 H 1.084585 3.403792 2.134230 3.874893 3.386333 46 H 3.394079 1.083604 3.874795 2.149139 3.394984 47 H 2.149517 3.875359 1.084118 3.408592 2.156378 48 H 3.874618 2.150693 3.408487 1.084211 2.154975 31 32 33 34 35 31 C 0.000000 32 H 9.800184 0.000000 33 H 8.384301 3.332475 0.000000 34 H 9.933483 2.565000 1.782786 0.000000 35 H 8.220657 3.061696 4.261915 4.696761 0.000000 36 H 9.958700 2.504167 4.745247 4.524661 1.777711 37 H 9.003656 2.488936 4.907377 4.832243 1.774825 38 H 8.731692 4.038558 2.563297 3.505525 3.446768 39 H 10.466705 4.295150 4.513218 4.671190 3.443787 40 H 13.939090 4.519893 6.127571 4.697154 6.462691 41 H 12.944765 5.779921 6.577928 6.219188 5.489331 42 H 11.986759 4.679059 3.638113 2.535644 6.706347 43 H 6.620328 5.167853 4.628960 5.197768 5.929499 44 H 11.461063 6.865202 4.777558 5.186107 7.123818 45 H 4.587660 6.827256 5.991944 6.998721 6.634123 46 H 4.601846 5.588602 4.449778 5.924427 3.815692 47 H 2.673548 8.952086 7.777827 9.065143 8.133049 48 H 2.673103 8.065317 6.683768 8.285746 6.068033 36 37 38 39 40 36 H 0.000000 37 H 1.774228 0.000000 38 H 3.959074 4.798863 0.000000 39 H 3.084794 4.626155 2.395782 0.000000 40 H 4.987350 6.207791 5.990303 4.955613 0.000000 41 H 4.456315 6.226688 4.730841 2.502868 4.297054 42 H 6.208357 6.992565 4.582456 5.348457 4.208403 43 H 6.843608 5.657486 6.598432 8.271471 9.359665 44 H 7.146520 8.296518 3.770179 4.606199 6.601514 45 H 7.949658 6.661999 7.479001 9.249055 11.193715 46 H 5.527174 4.944302 4.334785 5.921459 9.463720 47 H 9.686420 8.461411 8.853105 10.690758 13.298198 48 H 7.834309 7.198760 6.437809 8.001765 11.898383 41 42 43 44 45 41 H 0.000000 42 H 6.130528 0.000000 43 H 10.429950 7.504149 0.000000 44 H 5.510411 4.167953 9.337686 0.000000 45 H 11.601269 9.302982 2.269698 10.389921 0.000000 46 H 8.400447 8.008209 4.772267 7.644134 4.294738 47 H 13.148482 11.261089 4.705556 11.660758 2.462132 48 H 10.447200 10.240408 6.321972 9.316543 4.959040 46 47 48 46 H 0.000000 47 H 4.958894 0.000000 48 H 2.485760 4.300886 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2893852 0.0618055 0.0598615 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3108.1294595820 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : TetraHydroFuran, Eps= 7.425700 Eps(inf)= 1.974025 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-44069.chk" B after Tr= -0.000000 0.000001 0.000001 Rot= 1.000000 0.000000 0.000000 -0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 41270043. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 208. Iteration 1 A*A^-1 deviation from orthogonality is 4.09D-15 for 1471 492. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 3291. Iteration 1 A^-1*A deviation from orthogonality is 3.79D-15 for 1471 492. Error on total polarization charges = 0.00945 SCF Done: E(RM062X) = -1794.88001253 A.U. after 3 cycles NFock= 3 Conv=0.33D-08 -V/T= 2.0070 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000671 -0.000003821 -0.000001989 2 9 0.000000374 -0.000002451 -0.000000410 3 9 -0.000000207 0.000001250 0.000000040 4 8 -0.000000246 0.000001509 0.000000574 5 7 -0.000000151 -0.000001285 0.000002854 6 7 0.000000114 -0.000000510 -0.000001407 7 7 0.000000202 0.000000693 0.000004125 8 7 0.000000355 -0.000000758 0.000005424 9 7 -0.000000374 0.000002706 -0.000000368 10 6 -0.000000018 0.000000000 0.000000179 11 6 0.000000160 -0.000000363 -0.000001582 12 6 0.000000104 -0.000001373 0.000001310 13 6 -0.000000077 0.000000347 0.000000106 14 6 0.000000056 0.000001019 -0.000002774 15 6 0.000000245 -0.000000549 -0.000001617 16 6 0.000000161 -0.000000863 -0.000000149 17 6 -0.000000304 0.000001915 0.000000346 18 6 0.000000287 -0.000001431 -0.000001522 19 6 0.000000027 -0.000000627 -0.000000270 20 6 -0.000000340 0.000002250 0.000000358 21 6 -0.000000163 -0.000002155 0.000003424 22 6 0.000000369 -0.000002193 -0.000001625 23 6 -0.000000063 0.000000970 0.000000158 24 6 0.000000118 -0.000000358 -0.000001255 25 6 -0.000000966 -0.000000586 0.000004513 26 6 0.000000323 -0.000001070 -0.000001562 27 6 -0.000000132 0.000001328 -0.000000765 28 6 0.000000087 -0.000000315 -0.000001372 29 6 -0.000000205 0.000002077 -0.000000439 30 6 -0.000000091 0.000001256 -0.000000801 31 6 -0.000000301 0.000002149 -0.000000523 32 1 0.000000322 -0.000001455 -0.000002034 33 1 0.000000070 -0.000001414 0.000001564 34 1 0.000000276 -0.000002584 0.000000901 35 1 -0.000000126 0.000002005 -0.000002391 36 1 -0.000000043 0.000001500 -0.000002825 37 1 0.000000154 0.000000668 -0.000004059 38 1 -0.000000317 0.000001544 0.000001802 39 1 -0.000000425 0.000002917 0.000000615 40 1 0.000000271 -0.000001621 -0.000000389 41 1 -0.000000505 0.000003477 0.000000573 42 1 0.000000212 -0.000003147 0.000003153 43 1 0.000000617 -0.000003654 -0.000001788 44 1 -0.000000489 0.000001059 0.000005995 45 1 0.000000447 -0.000002353 -0.000001962 46 1 -0.000000228 0.000001917 -0.000000499 47 1 0.000000216 -0.000000959 -0.000001555 48 1 -0.000000465 0.000003337 -0.000000081 ------------------------------------------------------------------- Cartesian Forces: Max 0.000005995 RMS 0.000001638 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000486 RMS 0.000000086 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 27 DE= 9.09D-12 DEPred=-1.18D-11 R=-7.70D-01 Trust test=-7.70D-01 RLast= 3.42D-05 DXMaxT set to 5.00D-02 ITU= -1 0 0 -1 -1 0 -1 -1 0 0 0 0 0 -1 0 0 0 0 0 -1 ITU= 1 1 0 1 0 0 0 Eigenvalues --- 0.00079 0.00285 0.00414 0.00486 0.00558 Eigenvalues --- 0.00795 0.00924 0.01266 0.01433 0.01490 Eigenvalues --- 0.01560 0.01808 0.01926 0.02088 0.02102 Eigenvalues --- 0.02147 0.02155 0.02183 0.02186 0.02192 Eigenvalues --- 0.02200 0.02210 0.02212 0.02235 0.02240 Eigenvalues --- 0.02257 0.02273 0.02282 0.02307 0.02484 Eigenvalues --- 0.02498 0.02517 0.02779 0.02799 0.04022 Eigenvalues --- 0.04873 0.05130 0.05237 0.05637 0.05643 Eigenvalues --- 0.05721 0.05809 0.06491 0.06799 0.07106 Eigenvalues --- 0.07729 0.08237 0.08424 0.09251 0.12471 Eigenvalues --- 0.14447 0.14933 0.15908 0.15951 0.15998 Eigenvalues --- 0.16000 0.16001 0.16003 0.16006 0.16009 Eigenvalues --- 0.16029 0.16076 0.16172 0.16464 0.17263 Eigenvalues --- 0.17513 0.19309 0.20380 0.21129 0.22005 Eigenvalues --- 0.22484 0.22732 0.23476 0.23974 0.24112 Eigenvalues --- 0.24314 0.24497 0.24896 0.24994 0.25063 Eigenvalues --- 0.25260 0.25639 0.25972 0.26628 0.27490 Eigenvalues --- 0.28193 0.28999 0.29513 0.30518 0.31519 Eigenvalues --- 0.32618 0.33004 0.33864 0.34106 0.34550 Eigenvalues --- 0.34564 0.34586 0.34669 0.34917 0.35135 Eigenvalues --- 0.35472 0.35493 0.35523 0.35598 0.35642 Eigenvalues --- 0.35657 0.35732 0.35925 0.36123 0.36300 Eigenvalues --- 0.37082 0.39724 0.40246 0.41932 0.42631 Eigenvalues --- 0.43040 0.43404 0.44420 0.45883 0.46270 Eigenvalues --- 0.46754 0.46941 0.47305 0.47501 0.47667 Eigenvalues --- 0.48141 0.49404 0.49731 0.50747 0.52553 Eigenvalues --- 0.53176 0.53467 0.54806 0.56847 0.60999 Eigenvalues --- 0.64547 0.66556 1.30218 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 27 26 25 24 23 22 21 20 19 18 RFO step: Lambda=-2.43947846D-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: 0.48520 0.51480 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00001374 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29779 0.00000 -0.00000 -0.00000 -0.00000 3.29779 R2 3.24217 0.00000 -0.00000 0.00000 0.00000 3.24217 R3 2.55464 0.00000 -0.00000 -0.00000 -0.00000 2.55464 R4 2.53213 0.00000 0.00000 0.00000 0.00000 2.53213 R5 2.65871 0.00000 -0.00000 0.00000 0.00000 2.65871 R6 1.83934 -0.00000 -0.00000 -0.00000 -0.00000 1.83934 R7 2.54915 0.00000 -0.00000 0.00000 0.00000 2.54915 R8 2.74124 -0.00000 -0.00000 -0.00000 -0.00000 2.74124 R9 2.53557 0.00000 -0.00000 0.00000 -0.00000 2.53557 R10 2.44885 -0.00000 -0.00000 0.00000 0.00000 2.44885 R11 2.60878 -0.00000 -0.00000 -0.00000 -0.00000 2.60878 R12 2.49833 0.00000 0.00000 0.00000 0.00000 2.49833 R13 2.49887 -0.00000 0.00000 -0.00000 0.00000 2.49887 R14 2.56132 -0.00000 0.00000 -0.00000 -0.00000 2.56132 R15 2.18818 -0.00000 -0.00000 -0.00000 -0.00000 2.18818 R16 2.93982 0.00000 0.00000 0.00000 0.00000 2.93982 R17 2.92475 -0.00000 -0.00000 0.00000 0.00000 2.92475 R18 2.89469 0.00000 -0.00000 0.00000 0.00000 2.89469 R19 2.89268 -0.00000 -0.00000 0.00000 0.00000 2.89268 R20 2.84854 0.00000 0.00000 0.00000 0.00000 2.84854 R21 2.06949 0.00000 0.00000 -0.00000 -0.00000 2.06949 R22 2.06506 -0.00000 -0.00000 -0.00000 -0.00000 2.06506 R23 2.05967 0.00000 -0.00000 0.00000 0.00000 2.05967 R24 2.63332 -0.00000 -0.00000 0.00000 0.00000 2.63332 R25 2.63704 0.00000 -0.00000 -0.00000 -0.00000 2.63704 R26 2.06065 -0.00000 -0.00000 0.00000 0.00000 2.06065 R27 2.06429 0.00000 0.00000 -0.00000 -0.00000 2.06429 R28 2.06364 -0.00000 -0.00000 -0.00000 -0.00000 2.06364 R29 2.61506 0.00000 0.00000 -0.00000 -0.00000 2.61506 R30 2.63055 -0.00000 0.00000 0.00000 0.00000 2.63055 R31 2.04781 -0.00000 -0.00000 -0.00000 -0.00000 2.04781 R32 2.58571 0.00000 0.00000 0.00000 0.00000 2.58571 R33 2.78745 0.00000 0.00000 0.00000 0.00000 2.78745 R34 2.62054 -0.00000 -0.00000 0.00000 0.00000 2.62054 R35 2.04592 -0.00000 -0.00000 0.00000 0.00000 2.04592 R36 2.61807 0.00000 0.00000 -0.00000 -0.00000 2.61807 R37 2.04693 0.00000 0.00000 0.00000 0.00000 2.04693 R38 2.04313 0.00000 0.00000 0.00000 0.00000 2.04313 R39 2.04066 0.00000 0.00000 -0.00000 0.00000 2.04066 R40 2.64784 0.00000 0.00000 0.00000 0.00000 2.64784 R41 2.64696 0.00000 -0.00000 0.00000 0.00000 2.64696 R42 2.04176 -0.00000 0.00000 0.00000 0.00000 2.04176 R43 2.61873 -0.00000 -0.00000 -0.00000 -0.00000 2.61873 R44 2.04957 0.00000 0.00000 0.00000 0.00000 2.04957 R45 2.62070 -0.00000 0.00000 -0.00000 -0.00000 2.62070 R46 2.04771 0.00000 -0.00000 -0.00000 -0.00000 2.04771 R47 2.64579 -0.00000 -0.00000 0.00000 0.00000 2.64579 R48 2.04869 -0.00000 -0.00000 0.00000 -0.00000 2.04869 R49 2.64388 -0.00000 -0.00000 -0.00000 -0.00000 2.64388 R50 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Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000055 0.000006 NO RMS Displacement 0.000014 0.000004 NO Predicted change in Energy=-2.685765D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.754068 -1.556150 2.612425 2 9 0 -3.553502 -0.916329 1.743564 3 9 0 -6.941333 -0.984606 -1.483189 4 8 0 -0.784392 0.301713 -1.226866 5 7 0 -2.197482 2.004086 0.781234 6 7 0 1.567659 -1.039561 0.239328 7 7 0 -1.989667 2.741077 -0.329319 8 7 0 -3.821823 3.467805 0.764218 9 7 0 8.692220 0.789770 -1.727339 10 6 0 -1.505908 -0.181829 -0.120047 11 6 0 -0.868392 -1.541081 0.287593 12 6 0 -1.382557 0.832744 1.042207 13 6 0 -2.976640 -0.398234 -0.489565 14 6 0 -0.781960 -2.492225 -0.908662 15 6 0 0.496944 -1.353660 0.898274 16 6 0 -3.934257 -0.760066 0.455882 17 6 0 -3.422259 -0.242384 -1.802746 18 6 0 2.666619 -0.934877 1.068263 19 6 0 -5.270398 -0.963019 0.158344 20 6 0 -4.754774 -0.437297 -2.155102 21 6 0 -3.298957 2.439993 1.411368 22 6 0 2.412614 -1.177113 2.390779 23 6 0 -5.654067 -0.794285 -1.163526 24 6 0 3.971123 -0.574312 0.481713 25 6 0 -2.987413 3.607762 -0.294675 26 6 0 5.155684 -0.667610 1.224282 27 6 0 4.030143 -0.128884 -0.844978 28 6 0 6.372309 -0.315636 0.661878 29 6 0 5.242508 0.224082 -1.418422 30 6 0 6.417062 0.132550 -0.663788 31 6 0 7.677354 0.496619 -1.253084 32 1 0 -1.521969 -1.972912 1.052878 33 1 0 -0.337313 1.141089 1.123198 34 1 0 -1.711340 0.407158 1.990219 35 1 0 -0.120400 -2.072916 -1.667340 36 1 0 -1.770852 -2.649569 -1.345256 37 1 0 -0.384170 -3.457676 -0.588977 38 1 0 -1.022317 1.238105 -1.344968 39 1 0 -2.696927 0.030396 -2.560238 40 1 0 -5.980194 -1.239422 0.927715 41 1 0 -5.097960 -0.317303 -3.175459 42 1 0 -3.666350 1.987466 2.321966 43 1 0 3.091412 -1.146313 3.230069 44 1 0 -3.109545 4.364488 -1.056136 45 1 0 5.133585 -1.029381 2.246514 46 1 0 3.112432 -0.061535 -1.417226 47 1 0 7.287277 -0.390963 1.238481 48 1 0 5.285705 0.571064 -2.444702 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.440659 0.000000 3 F 8.736127 4.679102 0.000000 4 O 4.534168 4.239699 6.295096 0.000000 5 N 4.973951 3.360608 6.046818 2.987869 0.000000 6 N 2.561325 5.338932 8.681764 3.079105 4.871728 7 N 5.886264 4.485425 6.303263 2.865096 1.348952 8 N 7.042356 4.500193 5.882699 4.818147 2.186606 9 N 9.346183 12.841948 15.735819 9.502360 11.240690 10 C 3.802980 2.864468 5.660959 1.406927 2.463495 11 C 2.835040 3.117688 6.350271 2.386741 3.818163 12 C 3.568973 2.874745 6.370273 2.405928 1.450604 13 C 4.988115 2.363907 4.129154 2.416504 2.827217 14 C 3.953944 4.147191 6.367171 2.812001 5.007620 15 C 1.745116 4.160755 7.818921 2.983003 4.306749 16 C 5.221573 1.351856 3.585097 3.725677 3.280667 17 C 6.217831 3.612166 3.610664 2.754273 3.636435 18 C 2.535402 6.256698 9.941082 4.325073 5.690287 19 C 6.532113 2.337270 2.342461 4.862366 4.316771 20 C 7.370786 4.107569 2.352033 4.143873 4.595885 21 C 5.817105 3.382313 5.776958 4.225583 1.341764 22 C 1.715684 6.006782 10.126253 5.049270 5.827834 23 C 7.476794 3.588654 1.339948 4.991889 4.853962 24 C 3.981631 7.637358 11.095535 5.128508 6.692499 25 C 7.008274 4.994223 6.175427 4.080715 2.086468 26 C 4.700071 8.728198 12.400351 6.498633 7.836026 27 C 4.972262 8.051850 11.023287 4.848815 6.780667 28 C 6.075207 10.002629 13.501922 7.427439 8.879002 29 C 6.289916 9.416394 12.243819 6.030443 7.959922 30 C 6.756832 10.310559 13.430047 7.225415 8.933147 31 C 8.190721 11.709331 14.695339 8.464031 10.194278 32 H 2.790381 2.391765 6.064477 3.303812 4.043096 33 H 3.268640 3.868034 7.411134 2.535199 2.078926 34 H 3.212469 2.281670 6.430738 3.349625 2.061105 35 H 4.398651 4.975756 6.909664 2.504750 5.189579 36 H 4.820169 3.965195 5.433691 3.114030 5.134245 37 H 3.893631 4.684427 7.064848 3.834070 5.915778 38 H 5.159881 4.537346 6.324105 0.973337 2.547249 39 H 6.417394 4.489178 4.495025 2.347186 3.912842 40 H 6.949018 2.580471 2.607907 5.832124 4.985048 41 H 8.323495 5.190468 2.589806 4.773579 5.427433 42 H 5.672890 2.962989 5.834203 4.872540 2.128780 43 H 2.452066 6.813036 11.085888 6.081358 6.625270 44 H 7.964910 5.993533 6.593769 4.684188 3.127184 45 H 4.426234 8.702369 12.637893 6.989896 8.068056 46 H 4.902433 7.426705 10.096267 3.918345 6.106980 47 H 6.777035 10.865247 14.498732 8.468151 9.793160 48 H 7.115849 9.893710 12.363053 6.196915 8.273954 6 7 8 9 10 6 N 0.000000 7 N 5.222179 0.000000 8 N 7.045450 2.254053 0.000000 9 N 7.614040 10.948277 13.037676 0.000000 10 C 3.211178 2.970050 4.411940 10.369628 0.000000 11 C 2.487609 4.469309 5.834284 10.044806 1.555688 12 C 3.585236 2.427221 3.601506 10.448606 1.547711 13 C 4.646852 3.294703 4.151212 11.794309 1.531806 14 C 2.991458 5.402003 6.896466 10.059911 2.546359 15 C 1.295877 4.945411 6.474275 8.868522 2.534084 16 C 5.513265 4.081173 4.240590 12.907222 2.561823 17 C 5.450214 3.622754 4.529289 12.158602 2.550989 18 C 1.380509 6.094823 7.847033 6.862774 4.403310 19 C 6.838964 4.972056 4.700814 14.197984 3.854756 20 C 6.787427 4.591444 4.964136 13.509637 3.842115 21 C 6.096304 2.198837 1.322343 12.504521 3.526217 22 C 2.315515 6.490857 7.942869 7.762794 4.759165 23 C 7.360807 5.159701 5.023816 14.444482 4.321016 24 C 2.460051 6.868814 8.783424 5.387892 5.523950 25 C 6.529276 1.322059 1.355390 12.099894 4.072634 26 C 3.739306 8.067768 9.894895 4.831470 6.813223 27 C 2.840578 6.688849 8.785162 4.832954 5.583564 28 C 4.877220 8.958159 10.874062 3.508884 7.918056 29 C 4.224860 7.734712 9.871563 3.509408 6.884159 30 C 5.070126 8.808483 10.862684 2.596039 7.947826 31 C 6.474219 9.967057 12.046930 1.157933 9.277734 32 H 3.328485 4.934664 5.913887 10.940369 2.141026 33 H 3.027438 2.720302 4.205269 9.475308 2.159024 34 H 3.988790 3.302257 3.914687 11.054442 2.200530 35 H 2.748227 5.334697 7.093138 9.266112 2.808907 36 H 4.030966 5.489906 6.788124 11.020476 2.767864 37 H 3.216054 6.408556 7.849260 10.085510 3.494191 38 H 3.795488 2.055781 4.154210 9.732391 1.936621 39 H 5.212396 3.581202 4.912553 11.444782 2.723619 40 H 7.581814 5.774843 5.181050 15.048144 4.715458 41 H 7.524154 5.207272 5.610403 13.910130 4.717704 42 H 6.394929 3.226222 2.154566 13.060076 3.916220 43 H 3.358237 7.321093 8.669678 7.726148 5.769649 44 H 7.263484 2.101868 2.150597 12.349525 4.910897 45 H 4.092033 8.461206 10.130214 5.636018 7.099424 46 H 2.467191 5.921959 8.080770 5.652868 4.798563 47 H 5.842347 9.916117 11.769755 3.487705 8.899968 48 H 4.860247 7.881297 10.081436 3.488091 7.217816 11 12 13 14 15 11 C 0.000000 12 C 2.543395 0.000000 13 C 2.520869 2.530363 0.000000 14 C 1.530741 3.901541 3.062198 0.000000 15 C 1.507383 2.886798 3.860663 2.489366 0.000000 16 C 3.168254 3.064636 1.393493 3.846990 4.492617 17 C 3.546599 3.661973 1.395461 3.582226 4.887800 18 C 3.670590 4.418256 5.878876 4.269223 2.216250 19 C 4.441679 4.372789 2.449508 4.860354 5.827721 20 C 4.721129 4.817431 2.436658 4.643231 6.143563 21 C 4.797861 2.528264 3.431176 6.003714 5.391097 22 C 3.914188 4.501277 6.160121 4.777147 2.434857 23 C 5.056296 5.075262 2.789211 5.165790 6.511441 24 C 4.938951 5.563799 7.017535 5.310681 3.584805 25 C 5.598202 3.473261 4.010748 6.515431 6.178962 26 C 6.158721 6.710649 8.315319 6.567670 4.720255 27 C 5.222324 5.812360 7.020960 5.361509 4.125833 28 C 7.353201 7.848654 9.419952 7.641184 5.971037 29 C 6.585544 7.093423 8.294845 6.628151 5.511509 30 C 7.535517 8.014659 9.410299 7.666507 6.300528 31 C 8.919399 9.352183 10.718736 8.978408 7.720761 32 H 1.095126 2.809138 2.640986 2.159847 2.117401 33 H 2.859077 1.092781 3.454934 4.186542 2.640141 34 H 2.721237 1.089930 2.898097 4.204007 3.028092 35 H 2.159654 4.168639 3.514231 1.090446 2.735109 36 H 2.170109 4.239960 2.693444 1.092373 3.443212 37 H 2.162448 4.697366 4.011355 1.092032 2.723080 38 H 3.226891 2.447999 2.688624 3.763442 3.749338 39 H 3.731383 3.917773 2.132991 3.571893 4.906906 40 H 5.160549 5.044328 3.426020 5.653621 6.478212 41 H 5.601750 5.737206 3.423532 5.338212 6.998020 42 H 4.941446 2.861272 3.751263 6.230914 5.524766 43 H 4.949147 5.359086 7.156574 5.826112 3.494499 44 H 6.457872 4.456315 4.798144 7.242507 7.037307 45 H 6.334268 6.883166 8.582554 6.862122 4.839561 46 H 4.576290 5.201296 6.168527 4.618786 3.724501 47 H 8.291074 8.757968 10.408371 8.610349 6.866669 48 H 7.056877 7.529458 8.545669 6.968481 6.149170 16 17 18 19 20 16 C 0.000000 17 C 2.373087 0.000000 18 C 6.631526 6.767323 0.000000 19 C 1.383832 2.789410 7.989053 0.000000 20 C 2.755843 1.392028 8.106463 2.427815 0.000000 21 C 3.399549 4.188183 6.862620 4.127607 4.808109 22 C 6.648348 7.246041 1.368299 8.003641 8.519613 23 C 2.362499 2.386245 8.615942 1.386728 1.385422 24 C 7.907605 7.745387 1.475053 9.255343 9.116625 25 C 4.531862 4.157763 7.379786 5.129258 4.790329 26 C 9.122830 9.106307 2.508231 10.484592 10.473321 27 C 8.094585 7.514552 2.483811 9.391619 8.887424 28 C 10.318201 10.100163 3.778988 11.671558 11.478769 29 C 9.417780 8.685820 3.763243 10.696569 10.046181 30 C 10.449892 9.912115 4.266759 11.767450 11.285329 31 C 11.803785 11.137758 5.704849 13.105989 12.499745 32 H 2.765236 3.841928 4.315324 3.983816 4.806275 33 H 4.122828 4.471245 3.651884 5.449177 5.722981 34 H 2.942441 4.211381 4.670929 4.230844 5.211457 35 H 4.558197 3.777757 4.067694 5.575614 4.938682 36 H 3.390375 2.954823 5.334453 4.165583 3.801814 37 H 4.579515 4.587082 4.291651 5.536879 5.538739 38 H 3.964234 2.856769 4.914650 5.015086 4.170674 39 H 3.354520 1.083656 6.547167 3.873024 2.148861 40 H 2.153663 3.872020 8.653315 1.082655 3.413037 41 H 3.838864 2.167470 8.870133 3.400136 1.083191 42 H 3.332113 4.695217 7.086491 3.994946 5.206561 43 H 7.563420 8.280955 2.213269 8.910047 9.542819 44 H 5.406237 4.677445 8.121601 5.875932 5.193423 45 H 9.246873 9.498333 2.735531 10.611678 10.839946 46 H 7.324774 6.548551 2.671916 8.577117 7.910663 47 H 11.254845 11.133970 4.655674 12.617018 12.511177 48 H 9.756691 8.769404 4.633401 10.980008 10.095141 21 22 23 24 25 21 C 0.000000 22 C 6.831160 0.000000 23 C 4.757854 8.823320 0.000000 24 C 7.924920 2.537096 9.767266 0.000000 25 C 2.090771 7.698505 5.219575 8.155596 0.000000 26 C 9.009615 3.024027 11.071061 1.401177 9.321806 27 C 8.087394 3.766339 9.712269 1.400713 7.969407 28 C 10.084077 4.405726 12.173534 2.421789 10.193745 29 C 9.266855 4.947894 10.947027 2.421645 8.969041 30 C 10.199588 5.203960 12.116968 2.791853 10.032821 31 C 11.461039 6.617900 13.394075 4.229959 11.150561 32 H 4.770737 4.231338 4.834857 5.697050 5.925145 33 H 3.246772 3.813518 6.102676 4.681531 3.888170 34 H 2.643485 4.435917 5.189862 5.960643 4.134364 35 H 6.320444 4.866924 5.701772 4.858478 6.509538 36 H 5.986461 5.798919 4.307490 6.372973 6.460490 37 H 6.876036 4.679948 5.932586 5.331861 7.535510 38 H 3.771606 5.620305 5.061288 5.617478 3.252690 39 H 4.684256 7.216513 3.372771 7.354049 4.244373 40 H 4.578323 8.519604 2.162821 9.983486 5.826334 41 H 5.646067 9.387811 2.141177 9.782087 5.306549 42 H 1.081178 6.853692 4.882398 8.263186 3.151685 43 H 7.550237 1.079872 9.793416 2.941861 8.483935 44 H 3.134985 8.548964 5.753179 8.768841 1.080451 45 H 9.156517 2.728795 11.316231 2.161696 9.690787 46 H 7.440733 4.029288 8.800727 2.146219 7.206384 47 H 10.959587 5.070321 13.168549 3.406345 11.131470 48 H 9.594717 5.890047 11.098839 3.406452 9.071309 26 27 28 29 30 26 C 0.000000 27 C 2.416383 0.000000 28 C 1.385770 2.791278 0.000000 29 C 2.790437 1.386813 2.428044 0.000000 30 C 2.407517 2.408020 1.400094 1.399081 0.000000 31 C 3.721772 3.722895 2.455602 2.455624 1.438107 32 H 6.806192 6.150468 8.075833 7.529426 8.390956 33 H 5.783998 4.955929 6.881417 6.199608 7.059183 34 H 6.992697 6.425754 8.223886 7.746506 8.555120 35 H 6.178465 4.656453 7.118185 5.839430 6.972059 36 H 7.649025 6.344736 8.705567 7.579606 8.674475 37 H 6.462380 5.534668 7.555598 6.775162 7.691039 38 H 6.957047 5.257947 7.818058 6.346784 7.551862 39 H 8.744902 6.944132 9.630826 8.023458 9.309767 40 H 11.154492 10.226563 12.389849 11.558340 12.574066 41 H 11.163228 9.422787 12.095132 10.502645 11.794346 42 H 9.278072 8.587461 10.432394 9.821801 10.678513 43 H 2.917801 4.303765 4.248520 5.302233 5.278027 44 H 9.941646 8.438609 10.712641 9.329040 10.431657 45 H 1.084585 3.403792 2.134230 3.874893 3.386333 46 H 3.394079 1.083604 3.874795 2.149139 3.394984 47 H 2.149517 3.875359 1.084118 3.408592 2.156378 48 H 3.874618 2.150693 3.408487 1.084211 2.154975 31 32 33 34 35 31 C 0.000000 32 H 9.800183 0.000000 33 H 8.384328 3.332470 0.000000 34 H 9.933508 2.564996 1.782786 0.000000 35 H 8.220650 3.061696 4.261923 4.696764 0.000000 36 H 9.958694 2.504167 4.745249 4.524656 1.777711 37 H 9.003647 2.488935 4.907380 4.832243 1.774825 38 H 8.731696 4.038558 2.563296 3.505524 3.446772 39 H 10.466696 4.295157 4.513216 4.671187 3.443789 40 H 13.939093 4.519893 6.127572 4.697154 6.462678 41 H 12.944753 5.779929 6.577926 6.219185 5.489326 42 H 11.986794 4.679054 3.638115 2.535645 6.706343 43 H 6.620329 5.167854 4.628959 5.197781 5.929498 44 H 11.461081 6.865200 4.777558 5.186107 7.123814 45 H 4.587660 6.827256 5.991954 6.998738 6.634123 46 H 4.601846 5.588601 4.449810 5.924452 3.815681 47 H 2.673548 8.952085 7.777844 9.065165 8.133046 48 H 2.673103 8.065316 6.683800 8.285773 6.068023 36 37 38 39 40 36 H 0.000000 37 H 1.774228 0.000000 38 H 3.959079 4.798866 0.000000 39 H 3.084803 4.626161 2.395780 0.000000 40 H 4.987331 6.207777 5.990306 4.955613 0.000000 41 H 4.456316 6.226689 4.730841 2.502868 4.297054 42 H 6.208343 6.992558 4.582451 5.348441 4.208398 43 H 6.843609 5.657489 6.598423 8.271467 9.359675 44 H 7.146515 8.296515 3.770174 4.606184 6.601522 45 H 7.949658 6.662000 7.478995 9.249050 11.193723 46 H 5.527166 4.944290 4.334794 5.921451 9.463721 47 H 9.686418 8.461408 8.853103 10.690750 13.298204 48 H 7.834300 7.198747 6.437818 8.001755 11.898384 41 42 43 44 45 41 H 0.000000 42 H 6.130509 0.000000 43 H 10.429950 7.504170 0.000000 44 H 5.510399 4.167953 9.337684 0.000000 45 H 11.601265 9.303006 2.269698 10.389924 0.000000 46 H 8.400437 8.008237 4.772268 7.644152 4.294738 47 H 13.148474 11.261119 4.705557 11.660767 2.462132 48 H 10.447187 10.240440 6.321973 9.316566 4.959040 46 47 48 46 H 0.000000 47 H 4.958894 0.000000 48 H 2.485760 4.300887 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2893850 0.0618054 0.0598614 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3108.1289712447 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : TetraHydroFuran, Eps= 7.425700 Eps(inf)= 1.974025 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-44069.chk" B after Tr= 0.000001 -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= 41270043. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 758. Iteration 1 A*A^-1 deviation from orthogonality is 3.00D-15 for 1664 1511. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 758. Iteration 1 A^-1*A deviation from orthogonality is 1.67D-15 for 2716 1525. Error on total polarization charges = 0.00945 SCF Done: E(RM062X) = -1794.88001253 A.U. after 3 cycles NFock= 3 Conv=0.51D-08 -V/T= 2.0070 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000460 -0.000002778 -0.000001770 2 9 0.000000358 -0.000002393 -0.000000406 3 9 -0.000000219 0.000001271 0.000000051 4 8 -0.000000240 0.000001391 0.000000610 5 7 -0.000000042 -0.000001073 0.000002913 6 7 -0.000000036 -0.000000089 -0.000001333 7 7 -0.000000597 -0.000000066 0.000003620 8 7 -0.000000350 -0.000001393 0.000004900 9 7 -0.000000388 0.000002761 -0.000000322 10 6 0.000000012 -0.000000010 0.000000175 11 6 0.000000167 -0.000000445 -0.000001623 12 6 0.000000105 -0.000001452 0.000001349 13 6 -0.000000123 0.000000322 0.000000221 14 6 0.000000002 0.000001057 -0.000002815 15 6 0.000000357 -0.000001341 -0.000001852 16 6 0.000000274 -0.000000853 -0.000000209 17 6 -0.000000296 0.000001900 0.000000373 18 6 0.000000325 -0.000000952 -0.000001377 19 6 -0.000000020 -0.000000596 -0.000000276 20 6 -0.000000254 0.000002258 0.000000320 21 6 0.000000251 -0.000001913 0.000003766 22 6 0.000000537 -0.000003078 -0.000001830 23 6 -0.000000115 0.000000957 0.000000201 24 6 0.000000109 -0.000000306 -0.000001246 25 6 0.000000062 0.000000379 0.000005163 26 6 0.000000184 -0.000001153 -0.000001587 27 6 -0.000000129 0.000001324 -0.000000686 28 6 0.000000123 -0.000000359 -0.000001274 29 6 -0.000000367 0.000002113 -0.000000533 30 6 -0.000000174 0.000001252 -0.000000718 31 6 -0.000000070 0.000002159 -0.000000671 32 1 0.000000309 -0.000001447 -0.000002055 33 1 0.000000091 -0.000001399 0.000001582 34 1 0.000000293 -0.000002595 0.000000886 35 1 -0.000000124 0.000001998 -0.000002411 36 1 -0.000000018 0.000001468 -0.000002829 37 1 0.000000183 0.000000673 -0.000004066 38 1 -0.000000303 0.000001544 0.000001791 39 1 -0.000000438 0.000002871 0.000000586 40 1 0.000000261 -0.000001597 -0.000000386 41 1 -0.000000509 0.000003461 0.000000568 42 1 0.000000232 -0.000003127 0.000003169 43 1 0.000000635 -0.000003763 -0.000001807 44 1 -0.000000553 0.000001035 0.000005963 45 1 0.000000455 -0.000002386 -0.000001997 46 1 -0.000000224 0.000001956 -0.000000482 47 1 0.000000250 -0.000000978 -0.000001567 48 1 -0.000000442 0.000003392 -0.000000077 ------------------------------------------------------------------- Cartesian Forces: Max 0.000005963 RMS 0.000001633 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 0.000000074 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 28 DE= -1.64D-11 DEPred=-2.69D-11 R= 6.10D-01 Trust test= 6.10D-01 RLast= 4.29D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 0 0 -1 -1 0 -1 -1 0 0 0 0 0 -1 0 0 0 0 0 ITU= -1 1 1 0 1 0 0 0 Eigenvalues --- 0.00115 0.00264 0.00405 0.00502 0.00585 Eigenvalues --- 0.00806 0.00926 0.01261 0.01432 0.01483 Eigenvalues --- 0.01547 0.01811 0.01918 0.02088 0.02104 Eigenvalues --- 0.02147 0.02155 0.02183 0.02186 0.02192 Eigenvalues --- 0.02199 0.02210 0.02212 0.02234 0.02239 Eigenvalues --- 0.02258 0.02273 0.02282 0.02304 0.02476 Eigenvalues --- 0.02492 0.02512 0.02796 0.02865 0.04023 Eigenvalues --- 0.04874 0.05142 0.05239 0.05635 0.05644 Eigenvalues --- 0.05721 0.05808 0.06412 0.06613 0.07010 Eigenvalues --- 0.07677 0.08237 0.08414 0.09249 0.12463 Eigenvalues --- 0.14459 0.14900 0.15906 0.15939 0.15997 Eigenvalues --- 0.16000 0.16002 0.16003 0.16006 0.16009 Eigenvalues --- 0.16030 0.16076 0.16178 0.16453 0.17260 Eigenvalues --- 0.17494 0.19209 0.20373 0.21144 0.22004 Eigenvalues --- 0.22488 0.22745 0.23469 0.23967 0.24102 Eigenvalues --- 0.24290 0.24532 0.24889 0.24991 0.25030 Eigenvalues --- 0.25261 0.25624 0.25974 0.26591 0.27488 Eigenvalues --- 0.28181 0.28999 0.29512 0.30555 0.31508 Eigenvalues --- 0.32653 0.32977 0.33861 0.34099 0.34544 Eigenvalues --- 0.34562 0.34584 0.34657 0.34916 0.35109 Eigenvalues --- 0.35471 0.35496 0.35520 0.35600 0.35645 Eigenvalues --- 0.35657 0.35728 0.35922 0.36122 0.36297 Eigenvalues --- 0.37072 0.39705 0.40188 0.41937 0.42624 Eigenvalues --- 0.42983 0.43412 0.44359 0.45905 0.46204 Eigenvalues --- 0.46749 0.46940 0.47309 0.47505 0.47669 Eigenvalues --- 0.48116 0.49378 0.49573 0.50628 0.52572 Eigenvalues --- 0.53146 0.53464 0.54782 0.56844 0.60864 Eigenvalues --- 0.64545 0.66365 1.30214 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 28 27 26 25 24 23 22 21 20 19 RFO step: Lambda=-1.30571793D-11. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.15191017D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00003371 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29779 0.00000 0.00000 0.00000 0.00000 3.29779 R2 3.24217 -0.00000 0.00000 0.00000 0.00000 3.24217 R3 2.55464 0.00000 0.00000 -0.00000 -0.00000 2.55464 R4 2.53213 0.00000 0.00000 0.00000 0.00000 2.53213 R5 2.65871 0.00000 0.00000 0.00000 0.00000 2.65871 R6 1.83934 -0.00000 0.00000 0.00000 0.00000 1.83934 R7 2.54915 -0.00000 0.00000 -0.00000 -0.00000 2.54915 R8 2.74124 -0.00000 0.00000 0.00000 0.00000 2.74124 R9 2.53557 -0.00000 0.00000 -0.00000 -0.00000 2.53557 R10 2.44885 -0.00000 0.00000 -0.00000 -0.00000 2.44885 R11 2.60878 0.00000 0.00000 0.00000 0.00000 2.60878 R12 2.49833 -0.00000 0.00000 -0.00000 -0.00000 2.49833 R13 2.49887 0.00000 0.00000 0.00000 0.00000 2.49887 R14 2.56132 0.00000 0.00000 0.00000 0.00000 2.56132 R15 2.18818 -0.00000 0.00000 -0.00000 -0.00000 2.18818 R16 2.93982 -0.00000 0.00000 -0.00000 -0.00000 2.93982 R17 2.92475 -0.00000 0.00000 -0.00000 -0.00000 2.92475 R18 2.89469 -0.00000 0.00000 -0.00000 -0.00000 2.89469 R19 2.89268 0.00000 0.00000 -0.00000 -0.00000 2.89268 R20 2.84854 -0.00000 0.00000 0.00000 0.00000 2.84854 R21 2.06949 0.00000 0.00000 0.00000 0.00000 2.06949 R22 2.06506 0.00000 0.00000 0.00000 0.00000 2.06506 R23 2.05967 -0.00000 0.00000 -0.00000 -0.00000 2.05967 R24 2.63332 -0.00000 0.00000 -0.00000 -0.00000 2.63332 R25 2.63704 0.00000 0.00000 0.00000 0.00000 2.63704 R26 2.06065 0.00000 0.00000 -0.00000 -0.00000 2.06065 R27 2.06429 -0.00000 0.00000 0.00000 0.00000 2.06429 R28 2.06364 -0.00000 0.00000 -0.00000 -0.00000 2.06364 R29 2.61506 0.00000 0.00000 0.00000 0.00000 2.61506 R30 2.63055 -0.00000 0.00000 -0.00000 -0.00000 2.63055 R31 2.04781 -0.00000 0.00000 0.00000 0.00000 2.04781 R32 2.58571 -0.00000 0.00000 -0.00000 -0.00000 2.58571 R33 2.78745 -0.00000 0.00000 -0.00000 -0.00000 2.78745 R34 2.62054 -0.00000 0.00000 -0.00000 -0.00000 2.62053 R35 2.04592 -0.00000 0.00000 -0.00000 -0.00000 2.04592 R36 2.61807 0.00000 0.00000 0.00000 0.00000 2.61807 R37 2.04693 0.00000 0.00000 0.00000 0.00000 2.04693 R38 2.04313 0.00000 0.00000 0.00000 0.00000 2.04313 R39 2.04066 0.00000 0.00000 0.00000 0.00000 2.04066 R40 2.64784 -0.00000 0.00000 -0.00000 -0.00000 2.64784 R41 2.64696 -0.00000 0.00000 0.00000 0.00000 2.64696 R42 2.04176 0.00000 0.00000 -0.00000 -0.00000 2.04176 R43 2.61873 0.00000 0.00000 0.00000 0.00000 2.61873 R44 2.04957 0.00000 0.00000 0.00000 0.00000 2.04957 R45 2.62070 0.00000 0.00000 -0.00000 -0.00000 2.62070 R46 2.04771 -0.00000 0.00000 0.00000 0.00000 2.04771 R47 2.64579 0.00000 0.00000 0.00000 0.00000 2.64579 R48 2.04869 0.00000 0.00000 0.00000 0.00000 2.04869 R49 2.64388 0.00000 0.00000 0.00000 0.00000 2.64388 R50 2.04886 0.00000 0.00000 0.00000 0.00000 2.04886 R51 2.71763 0.00000 0.00000 0.00000 0.00000 2.71763 A1 1.56070 0.00000 0.00000 -0.00000 -0.00000 1.56070 A2 1.87626 0.00000 0.00000 -0.00000 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0.00000 2.11012 A59 2.25167 -0.00000 0.00000 -0.00000 -0.00000 2.25167 A60 2.06680 0.00000 0.00000 0.00000 0.00000 2.06680 A61 2.08225 -0.00000 0.00000 -0.00000 -0.00000 2.08225 A62 2.13413 -0.00000 0.00000 0.00000 0.00000 2.13413 A63 2.11840 -0.00000 0.00000 -0.00000 -0.00000 2.11840 A64 2.08476 0.00000 0.00000 0.00000 0.00000 2.08476 A65 2.08003 0.00000 0.00000 0.00000 0.00000 2.08003 A66 2.00136 -0.00000 0.00000 0.00000 0.00000 2.00136 A67 2.12466 0.00000 0.00000 0.00000 0.00000 2.12466 A68 2.15715 -0.00000 0.00000 -0.00000 -0.00000 2.15715 A69 2.10624 0.00000 0.00000 -0.00000 -0.00000 2.10624 A70 2.09957 -0.00000 0.00000 -0.00000 -0.00000 2.09957 A71 2.07730 -0.00000 0.00000 0.00000 0.00000 2.07730 A72 2.10530 0.00000 0.00000 -0.00000 -0.00000 2.10530 A73 2.07632 0.00000 0.00000 0.00000 0.00000 2.07632 A74 2.10155 -0.00000 0.00000 -0.00000 -0.00000 2.10155 A75 2.08706 -0.00000 0.00000 -0.00000 -0.00000 2.08706 A76 2.10303 0.00000 0.00000 0.00000 0.00000 2.10303 A77 2.09307 0.00000 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0.00000 0.00000 0.00000 0.00828 D104 -3.11989 -0.00000 0.00000 0.00000 0.00000 -3.11989 D105 3.13486 -0.00000 0.00000 -0.00000 -0.00000 3.13486 D106 -0.00403 -0.00000 0.00000 -0.00000 -0.00000 -0.00404 D107 -0.00660 -0.00000 0.00000 -0.00000 -0.00000 -0.00661 D108 3.13769 0.00000 0.00000 -0.00000 -0.00000 3.13769 D109 -0.00445 0.00000 0.00000 -0.00000 -0.00000 -0.00445 D110 -3.13934 -0.00000 0.00000 -0.00000 -0.00000 -3.13934 D111 3.12388 0.00000 0.00000 -0.00000 -0.00000 3.12388 D112 -0.01101 0.00000 0.00000 -0.00000 -0.00000 -0.01101 D113 0.00115 0.00000 0.00000 0.00000 0.00000 0.00115 D114 -3.13882 0.00000 0.00000 0.00000 0.00000 -3.13882 D115 3.14000 -0.00000 0.00000 -0.00000 -0.00000 3.14000 D116 0.00003 -0.00000 0.00000 0.00000 0.00000 0.00003 D117 -0.00112 -0.00000 0.00000 -0.00000 -0.00000 -0.00112 D118 -3.13950 -0.00000 0.00000 -0.00000 -0.00000 -3.13950 D119 3.13381 0.00000 0.00000 -0.00000 -0.00000 3.13381 D120 -0.00457 -0.00000 0.00000 -0.00000 -0.00000 -0.00457 D121 0.00277 0.00000 0.00000 0.00000 0.00000 0.00277 D122 3.14114 0.00000 0.00000 0.00000 0.00000 3.14114 D123 -3.14044 -0.00000 0.00000 -0.00000 -0.00000 -3.14044 D124 -0.00206 0.00000 0.00000 0.00000 0.00000 -0.00206 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 0.000034 0.000004 NO Predicted change in Energy=-2.583110D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.754057 -1.556173 2.612414 2 9 0 -3.553490 -0.916298 1.743576 3 9 0 -6.941353 -0.984588 -1.483143 4 8 0 -0.784400 0.301683 -1.226896 5 7 0 -2.197454 2.004083 0.781209 6 7 0 1.567653 -1.039575 0.239321 7 7 0 -1.989655 2.741059 -0.329358 8 7 0 -3.821775 3.467824 0.764215 9 7 0 8.692209 0.789837 -1.727297 10 6 0 -1.505906 -0.181845 -0.120065 11 6 0 -0.868398 -1.541099 0.287578 12 6 0 -1.382534 0.832737 1.042180 13 6 0 -2.976645 -0.398242 -0.489566 14 6 0 -0.781968 -2.492244 -0.908675 15 6 0 0.496938 -1.353681 0.898263 16 6 0 -3.934256 -0.760050 0.455896 17 6 0 -3.422274 -0.242408 -1.802745 18 6 0 2.666611 -0.934892 1.068260 19 6 0 -5.270402 -0.962993 0.158374 20 6 0 -4.754794 -0.437312 -2.155086 21 6 0 -3.298907 2.440012 1.411364 22 6 0 2.412604 -1.177137 2.390773 23 6 0 -5.654082 -0.794275 -1.163495 24 6 0 3.971115 -0.574314 0.481716 25 6 0 -2.987386 3.607759 -0.294698 26 6 0 5.155676 -0.667633 1.224283 27 6 0 4.030134 -0.128851 -0.844962 28 6 0 6.372300 -0.315643 0.661888 29 6 0 5.242498 0.224133 -1.418397 30 6 0 6.417053 0.132581 -0.663765 31 6 0 7.677344 0.496669 -1.253051 32 1 0 -1.521978 -1.972926 1.052863 33 1 0 -0.337287 1.141074 1.123155 34 1 0 -1.711308 0.407161 1.990199 35 1 0 -0.120405 -2.072940 -1.667353 36 1 0 -1.770859 -2.649585 -1.345270 37 1 0 -0.384181 -3.457697 -0.588988 38 1 0 -1.022319 1.238075 -1.345004 39 1 0 -2.696946 0.030354 -2.560248 40 1 0 -5.980193 -1.239377 0.927756 41 1 0 -5.097989 -0.317331 -3.175441 42 1 0 -3.666286 1.987501 2.321976 43 1 0 3.091399 -1.146337 3.230066 44 1 0 -3.109526 4.364478 -1.056164 45 1 0 5.133578 -1.029434 2.246504 46 1 0 3.112423 -0.061485 -1.417208 47 1 0 7.287269 -0.390985 1.238489 48 1 0 5.285695 0.571144 -2.444667 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.440639 0.000000 3 F 8.736111 4.679102 0.000000 4 O 4.534179 4.239698 6.295096 0.000000 5 N 4.973948 3.360596 6.046819 2.987871 0.000000 6 N 2.561325 5.338922 8.681768 3.079110 4.871707 7 N 5.886270 4.485408 6.303251 2.865095 1.348952 8 N 7.042345 4.500183 5.882717 4.818155 2.186606 9 N 9.346182 12.841923 15.735834 9.502358 11.240630 10 C 3.802980 2.864468 5.660959 1.406928 2.463496 11 C 2.835039 3.117695 6.350271 2.386741 3.818164 12 C 3.568970 2.874739 6.370274 2.405928 1.450604 13 C 4.988108 2.363907 4.129154 2.416503 2.827219 14 C 3.953944 4.147213 6.367187 2.811992 5.007621 15 C 1.745116 4.160748 7.818919 2.983011 4.306742 16 C 5.221558 1.351856 3.585097 3.725676 3.280662 17 C 6.217825 3.612165 3.610664 2.754273 3.636443 18 C 2.535402 6.256680 9.941081 4.325082 5.690263 19 C 6.532096 2.337271 2.342461 4.862365 4.316766 20 C 7.370777 4.107569 2.352033 4.143873 4.595892 21 C 5.817090 3.382306 5.776977 4.225591 1.341764 22 C 1.715684 6.006760 10.126244 5.049284 5.827820 23 C 7.476779 3.588654 1.339948 4.991889 4.853963 24 C 3.981631 7.637337 11.095538 5.128513 6.692464 25 C 7.008273 4.994209 6.175428 4.080721 2.086467 26 C 4.700071 8.728177 12.400352 6.498643 7.836001 27 C 4.972261 8.051829 11.023298 4.848811 6.780611 28 C 6.075206 10.002607 13.501926 7.427446 8.878967 29 C 6.289915 9.416372 12.243832 6.030438 7.959860 30 C 6.756831 10.310536 13.430058 7.225415 8.933095 31 C 8.190720 11.709307 14.695352 8.464030 10.194221 32 H 2.790380 2.391775 6.064468 3.303812 4.043101 33 H 3.268650 3.868030 7.411134 2.535197 2.078925 34 H 3.212453 2.281666 6.430742 3.349624 2.061105 35 H 4.398652 4.975774 6.909687 2.504740 5.189576 36 H 4.820168 3.965227 5.433712 3.114017 5.134250 37 H 3.893630 4.684451 7.064863 3.834063 5.915779 38 H 5.159893 4.537342 6.324103 0.973337 2.547251 39 H 6.417393 4.489178 4.495025 2.347186 3.912855 40 H 6.948996 2.580471 2.607907 5.832123 4.985040 41 H 8.323487 5.190469 2.589806 4.773579 5.427443 42 H 5.672866 2.962991 5.834235 4.872549 2.128780 43 H 2.452066 6.813011 11.085875 6.081372 6.625256 44 H 7.964914 5.993517 6.593764 4.684193 3.127184 45 H 4.426234 8.702349 12.637889 6.989910 8.068045 46 H 4.902432 7.426685 10.096280 3.918333 6.106914 47 H 6.777034 10.865225 14.498735 8.468161 9.793131 48 H 7.115848 9.893687 12.363071 6.196904 8.273881 6 7 8 9 10 6 N 0.000000 7 N 5.222167 0.000000 8 N 7.045431 2.254053 0.000000 9 N 7.614042 10.948229 13.037601 0.000000 10 C 3.211173 2.970047 4.411947 10.369615 0.000000 11 C 2.487609 4.469307 5.834289 10.044809 1.555688 12 C 3.585212 2.427221 3.601506 10.448555 1.547711 13 C 4.646851 3.294696 4.151226 11.794306 1.531806 14 C 2.991465 5.401997 6.896478 10.059932 2.546358 15 C 1.295877 4.945411 6.474269 8.868523 2.534083 16 C 5.513261 4.081159 4.240593 12.907212 2.561823 17 C 5.450219 3.622753 4.529316 12.158615 2.550989 18 C 1.380509 6.094814 7.847006 6.862774 4.403305 19 C 6.838963 4.972040 4.700820 14.197981 3.854756 20 C 6.787433 4.591439 4.964164 13.509656 3.842115 21 C 6.096280 2.198837 1.322343 12.504445 3.526225 22 C 2.315515 6.490859 7.942848 7.762792 4.759164 23 C 7.360810 5.159689 5.023833 14.444492 4.321016 24 C 2.460051 6.868793 8.783384 5.387892 5.523942 25 C 6.529263 1.322059 1.355390 12.099834 4.072637 26 C 3.739305 8.067759 9.894862 4.831471 6.813219 27 C 2.840581 6.688803 8.785101 4.832954 5.583550 28 C 4.877220 8.958141 10.874018 3.508884 7.918049 29 C 4.224863 7.734660 9.871493 3.509408 6.884145 30 C 5.070127 8.808446 10.862622 2.596040 7.947815 31 C 6.474221 9.967013 12.046861 1.157933 9.277722 32 H 3.328485 4.934664 5.913895 10.940373 2.141026 33 H 3.027407 2.720305 4.205265 9.475244 2.159023 34 H 3.988760 3.302257 3.914686 11.054383 2.200530 35 H 2.748234 5.334689 7.093146 9.266135 2.808906 36 H 4.030971 5.489899 6.788142 11.020498 2.767864 37 H 3.216064 6.408551 7.849271 10.085542 3.494190 38 H 3.795489 2.055780 4.154219 9.732375 1.936621 39 H 5.212403 3.581208 4.912585 11.444802 2.723618 40 H 7.581810 5.774824 5.181048 15.048136 4.715458 41 H 7.524162 5.207271 5.610437 13.910158 4.717704 42 H 6.394901 3.226222 2.154566 13.059992 3.916230 43 H 3.358237 7.321096 8.669653 7.726143 5.769648 44 H 7.263476 2.101868 2.150597 12.349471 4.910899 45 H 4.092029 8.461213 10.130195 5.636018 7.099423 46 H 2.467197 5.921897 8.080701 5.652868 4.798545 47 H 5.842346 9.916106 11.769715 3.487705 8.899963 48 H 4.860251 7.881229 10.081353 3.488092 7.217798 11 12 13 14 15 11 C 0.000000 12 C 2.543395 0.000000 13 C 2.520869 2.530363 0.000000 14 C 1.530741 3.901540 3.062206 0.000000 15 C 1.507383 2.886789 3.860662 2.489367 0.000000 16 C 3.168258 3.064634 1.393493 3.847009 4.492613 17 C 3.546595 3.661976 1.395461 3.582226 4.887800 18 C 3.670590 4.418231 5.878873 4.269228 2.216250 19 C 4.441682 4.372788 2.449508 4.860374 5.827716 20 C 4.721126 4.817434 2.436658 4.643236 6.143563 21 C 4.797866 2.528264 3.431191 6.003726 5.391087 22 C 3.914188 4.501263 6.160116 4.777149 2.434857 23 C 5.056297 5.075262 2.789210 5.165804 6.511438 24 C 4.938952 5.563765 7.017532 5.310691 3.584805 25 C 5.598205 3.473261 4.010752 6.515434 6.178961 26 C 6.158719 6.710624 8.315317 6.567673 4.720253 27 C 5.222328 5.812309 7.020956 5.361531 4.125835 28 C 7.353201 7.848622 9.419949 7.641192 5.971037 29 C 6.585548 7.093370 8.294841 6.628175 5.511511 30 C 7.535519 8.014613 9.410296 7.666523 6.300529 31 C 8.919402 9.352135 10.718733 8.978427 7.720763 32 H 1.095127 2.809147 2.640980 2.159846 2.117401 33 H 2.859077 1.092781 3.454934 4.186535 2.640135 34 H 2.721237 1.089930 2.898100 4.204009 3.028075 35 H 2.159654 4.168632 3.514242 1.090446 2.735111 36 H 2.170109 4.239962 2.693454 1.092373 3.443212 37 H 2.162448 4.697365 4.011361 1.092032 2.723081 38 H 3.226891 2.447999 2.688623 3.763434 3.749345 39 H 3.731377 3.917778 2.132991 3.571882 4.906908 40 H 5.160554 5.044325 3.426020 5.653645 6.478206 41 H 5.601745 5.737210 3.423532 5.338213 6.998020 42 H 4.941454 2.861272 3.751284 6.230932 5.524752 43 H 4.949147 5.359073 7.156568 5.826114 3.494499 44 H 6.457875 4.456315 4.798145 7.242508 7.037308 45 H 6.334264 6.883153 8.582551 6.862117 4.839558 46 H 4.576296 5.201237 6.168522 4.618817 3.724504 47 H 8.291073 8.757940 10.408369 8.610353 6.866668 48 H 7.056883 7.529397 8.545665 6.968511 6.149173 16 17 18 19 20 16 C 0.000000 17 C 2.373087 0.000000 18 C 6.631516 6.767327 0.000000 19 C 1.383832 2.789410 7.989045 0.000000 20 C 2.755843 1.392028 8.106466 2.427815 0.000000 21 C 3.399557 4.188209 6.862587 4.127617 4.808135 22 C 6.648334 7.246041 1.368299 8.003626 8.519611 23 C 2.362499 2.386245 8.615940 1.386727 1.385422 24 C 7.907595 7.745394 1.475053 9.255337 9.116633 25 C 4.531855 4.157778 7.379771 5.129251 4.790342 26 C 9.122819 9.106313 2.508230 10.484584 10.473328 27 C 8.094576 7.514561 2.483811 9.391616 8.887437 28 C 10.318190 10.100172 3.778987 11.671551 11.478780 29 C 9.417771 8.685831 3.763243 10.696566 10.046197 30 C 10.449882 9.912126 4.266758 11.767446 11.285344 31 C 11.803775 11.137770 5.704849 13.105985 12.499762 32 H 2.765235 3.841916 4.315324 3.983812 4.806262 33 H 4.122826 4.471247 3.651856 5.449176 5.722983 34 H 2.942442 4.211385 4.670894 4.230846 5.211461 35 H 4.558215 3.777766 4.067701 5.575636 4.938697 36 H 3.390403 2.954819 5.334458 4.165613 3.801818 37 H 4.579532 4.587080 4.291660 5.536899 5.538741 38 H 3.964230 2.856771 4.914655 5.015082 4.170675 39 H 3.354519 1.083656 6.547176 3.873024 2.148861 40 H 2.153663 3.872020 8.653303 1.082655 3.413038 41 H 3.838865 2.167470 8.870140 3.400136 1.083191 42 H 3.332131 4.695248 7.086449 3.994969 5.206596 43 H 7.563403 8.280955 2.213268 8.910029 9.542815 44 H 5.406228 4.677456 8.121592 5.875921 5.193431 45 H 9.246862 9.498338 2.735530 10.611668 10.839949 46 H 7.324766 6.548560 2.671917 8.577116 7.910677 47 H 11.254834 11.133979 4.655673 12.617009 12.511186 48 H 9.756682 8.769416 4.633401 10.980008 10.095160 21 22 23 24 25 21 C 0.000000 22 C 6.831132 0.000000 23 C 4.757874 8.823311 0.000000 24 C 7.924875 2.537095 9.767268 0.000000 25 C 2.090771 7.698498 5.219577 8.155569 0.000000 26 C 9.009575 3.024027 11.071061 1.401177 9.321789 27 C 8.087330 3.766337 9.712276 1.400713 7.969356 28 C 10.084028 4.405725 12.173536 2.421789 10.193718 29 C 9.266784 4.947892 10.947036 2.421645 8.968981 30 C 10.199524 5.203958 12.116975 2.791852 10.032774 31 C 11.460968 6.617898 13.394084 4.229959 11.150506 32 H 4.770747 4.231337 4.834847 5.697051 5.925149 33 H 3.246767 3.813510 6.102676 4.681489 3.888170 34 H 2.643484 4.435889 5.189865 5.960599 4.134363 35 H 6.320452 4.866928 5.701792 4.858489 6.509539 36 H 5.986482 5.798921 4.307509 6.372982 6.460495 37 H 6.876046 4.679950 5.932599 5.331877 7.535513 38 H 3.771614 5.620318 5.061287 5.617477 3.252696 39 H 4.684284 7.216519 3.372771 7.354061 4.244397 40 H 4.578327 8.519585 2.162821 9.983476 5.826321 41 H 5.646097 9.387811 2.141178 9.782100 5.306567 42 H 1.081178 6.853653 4.882429 8.263131 3.151685 43 H 7.550205 1.079872 9.793404 2.941859 8.483927 44 H 3.134985 8.548964 5.753175 8.768821 1.080451 45 H 9.156491 2.728796 11.316227 2.161696 9.690786 46 H 7.440663 4.029286 8.800736 2.146220 7.206321 47 H 10.959542 5.070321 13.168551 3.406345 11.131449 48 H 9.594636 5.890044 11.098851 3.406452 9.071233 26 27 28 29 30 26 C 0.000000 27 C 2.416383 0.000000 28 C 1.385770 2.791278 0.000000 29 C 2.790437 1.386813 2.428044 0.000000 30 C 2.407517 2.408020 1.400094 1.399082 0.000000 31 C 3.721773 3.722896 2.455602 2.455624 1.438107 32 H 6.806191 6.150472 8.075833 7.529431 8.390958 33 H 5.783969 4.955862 6.881378 6.199538 7.059126 34 H 6.992659 6.425699 8.223842 7.746447 8.555067 35 H 6.178469 4.656478 7.118194 5.839457 6.972078 36 H 7.649028 6.344756 8.705574 7.579629 8.674491 37 H 6.462386 5.534702 7.555610 6.775198 7.691064 38 H 6.957053 5.257928 7.818059 6.346763 7.551851 39 H 8.744915 6.944146 9.630842 8.023475 9.309784 40 H 11.154479 10.226556 12.389837 11.558334 12.574057 41 H 11.163240 9.422807 12.095149 10.502669 11.794368 42 H 9.278021 8.587393 10.432333 9.821725 10.678440 43 H 2.917801 4.303760 4.248518 5.302228 5.278022 44 H 9.941637 8.438563 10.712622 9.328986 10.431617 45 H 1.084585 3.403792 2.134231 3.874893 3.386334 46 H 3.394079 1.083604 3.874795 2.149139 3.394984 47 H 2.149517 3.875359 1.084118 3.408592 2.156379 48 H 3.874618 2.150693 3.408487 1.084211 2.154975 31 32 33 34 35 31 C 0.000000 32 H 9.800187 0.000000 33 H 8.384267 3.332481 0.000000 34 H 9.933452 2.565007 1.782786 0.000000 35 H 8.220671 3.061696 4.261908 4.696760 0.000000 36 H 9.958713 2.504167 4.745245 4.524665 1.777711 37 H 9.003676 2.488935 4.907375 4.832245 1.774824 38 H 8.731682 4.038558 2.563295 3.505524 3.446763 39 H 10.466715 4.295143 4.513219 4.671192 3.443787 40 H 13.939085 4.519892 6.127570 4.697153 6.462703 41 H 12.944779 5.779914 6.577929 6.219190 5.489338 42 H 11.986714 4.679069 3.638109 2.535643 6.706354 43 H 6.620324 5.167853 4.628954 5.197752 5.929501 44 H 11.461032 6.865202 4.777559 5.186107 7.123815 45 H 4.587660 6.827252 5.991944 6.998711 6.634118 46 H 4.601846 5.588607 4.449730 5.924393 3.815717 47 H 2.673548 8.952085 7.777812 9.065125 8.133051 48 H 2.673103 8.065322 6.683719 8.285709 6.068057 36 37 38 39 40 36 H 0.000000 37 H 1.774228 0.000000 38 H 3.959067 4.798860 0.000000 39 H 3.084782 4.626149 2.395785 0.000000 40 H 4.987366 6.207802 5.990302 4.955613 0.000000 41 H 4.456313 6.226686 4.730843 2.502869 4.297054 42 H 6.208373 6.992574 4.582459 5.348472 4.208415 43 H 6.843611 5.657492 6.598436 8.271474 9.359651 44 H 7.146516 8.296516 3.770180 4.606205 6.601505 45 H 7.949653 6.661992 7.479010 9.249061 11.193707 46 H 5.527195 4.944334 4.334762 5.921465 9.463717 47 H 9.686422 8.461415 8.853108 10.690766 13.298190 48 H 7.834330 7.198792 6.437787 8.001773 11.898380 41 42 43 44 45 41 H 0.000000 42 H 6.130547 0.000000 43 H 10.429949 7.504124 0.000000 44 H 5.510413 4.167953 9.337683 0.000000 45 H 11.601273 9.302967 2.269703 10.389931 0.000000 46 H 8.400458 8.008166 4.772263 7.644093 4.294738 47 H 13.148491 11.261061 4.705556 11.660755 2.462133 48 H 10.447215 10.240356 6.321967 9.316493 4.959040 46 47 48 46 H 0.000000 47 H 4.958894 0.000000 48 H 2.485760 4.300887 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2893851 0.0618056 0.0598615 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3108.1298524680 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : TetraHydroFuran, Eps= 7.425700 Eps(inf)= 1.974025 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-44069.chk" B after Tr= -0.000001 0.000003 0.000003 Rot= 1.000000 -0.000000 0.000000 -0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 41270043. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 1623. Iteration 1 A*A^-1 deviation from orthogonality is 2.59D-15 for 2305 2042. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 1623. Iteration 1 A^-1*A deviation from orthogonality is 3.49D-15 for 820 242. Error on total polarization charges = 0.00945 SCF Done: E(RM062X) = -1794.88001253 A.U. after 4 cycles NFock= 4 Conv=0.55D-08 -V/T= 2.0070 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000627 -0.000003406 -0.000001878 2 9 0.000000375 -0.000002477 -0.000000432 3 9 -0.000000143 0.000001264 0.000000063 4 8 -0.000000123 0.000001450 0.000000614 5 7 -0.000000087 -0.000001380 0.000002913 6 7 0.000000118 -0.000000166 -0.000001506 7 7 -0.000000172 0.000000484 0.000004043 8 7 -0.000000008 -0.000001152 0.000005050 9 7 -0.000000311 0.000002721 -0.000000416 10 6 -0.000000086 0.000000143 0.000000106 11 6 0.000000191 -0.000000530 -0.000001581 12 6 0.000000155 -0.000001380 0.000001393 13 6 0.000000003 0.000000336 0.000000157 14 6 0.000000067 0.000001023 -0.000002764 15 6 0.000000227 -0.000000900 -0.000001642 16 6 0.000000068 -0.000000826 -0.000000220 17 6 -0.000000319 0.000001913 0.000000345 18 6 0.000000284 -0.000001297 -0.000001513 19 6 0.000000133 -0.000000643 -0.000000149 20 6 -0.000000297 0.000002267 0.000000385 21 6 -0.000000027 -0.000002014 0.000003601 22 6 0.000000366 -0.000002529 -0.000001685 23 6 -0.000000180 0.000000932 0.000000096 24 6 0.000000079 -0.000000267 -0.000001263 25 6 -0.000000539 0.000000006 0.000004755 26 6 0.000000269 -0.000001113 -0.000001514 27 6 -0.000000137 0.000001289 -0.000000688 28 6 0.000000199 -0.000000299 -0.000001388 29 6 -0.000000210 0.000002118 -0.000000486 30 6 -0.000000122 0.000001250 -0.000000798 31 6 -0.000000354 0.000002107 -0.000000453 32 1 0.000000318 -0.000001371 -0.000002023 33 1 0.000000143 -0.000001476 0.000001579 34 1 0.000000309 -0.000002590 0.000000879 35 1 -0.000000126 0.000002003 -0.000002399 36 1 -0.000000027 0.000001505 -0.000002833 37 1 0.000000140 0.000000653 -0.000004028 38 1 -0.000000388 0.000001529 0.000001795 39 1 -0.000000442 0.000002932 0.000000612 40 1 0.000000239 -0.000001621 -0.000000425 41 1 -0.000000514 0.000003470 0.000000568 42 1 0.000000238 -0.000003175 0.000003114 43 1 0.000000597 -0.000003742 -0.000001799 44 1 -0.000000494 0.000001041 0.000005967 45 1 0.000000453 -0.000002364 -0.000002019 46 1 -0.000000251 0.000001926 -0.000000485 47 1 0.000000212 -0.000000977 -0.000001589 48 1 -0.000000452 0.000003335 -0.000000060 ------------------------------------------------------------------- Cartesian Forces: Max 0.000005967 RMS 0.000001632 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000201 RMS 0.000000057 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 29 DE= 1.09D-11 DEPred=-2.58D-11 R=-4.23D-01 Trust test=-4.23D-01 RLast= 7.94D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 0 -1 -1 0 -1 -1 0 0 0 0 0 -1 0 0 0 0 ITU= 0 -1 1 1 0 1 0 0 0 Eigenvalues --- 0.00114 0.00273 0.00399 0.00499 0.00567 Eigenvalues --- 0.00808 0.00924 0.01260 0.01431 0.01490 Eigenvalues --- 0.01560 0.01812 0.01920 0.02089 0.02105 Eigenvalues --- 0.02147 0.02155 0.02184 0.02186 0.02192 Eigenvalues --- 0.02200 0.02210 0.02213 0.02233 0.02238 Eigenvalues --- 0.02258 0.02273 0.02282 0.02305 0.02465 Eigenvalues --- 0.02496 0.02509 0.02800 0.02898 0.04027 Eigenvalues --- 0.04877 0.05137 0.05243 0.05634 0.05644 Eigenvalues --- 0.05721 0.05810 0.06486 0.06720 0.07126 Eigenvalues --- 0.07731 0.08281 0.08420 0.09240 0.12464 Eigenvalues --- 0.14418 0.14984 0.15903 0.15949 0.15998 Eigenvalues --- 0.16000 0.16002 0.16003 0.16006 0.16008 Eigenvalues --- 0.16028 0.16076 0.16153 0.16452 0.17262 Eigenvalues --- 0.17442 0.19389 0.20368 0.21182 0.22004 Eigenvalues --- 0.22484 0.22734 0.23467 0.23967 0.24102 Eigenvalues --- 0.24262 0.24476 0.24897 0.24995 0.25031 Eigenvalues --- 0.25274 0.25662 0.25972 0.26670 0.27512 Eigenvalues --- 0.28236 0.29051 0.29538 0.30546 0.31542 Eigenvalues --- 0.32640 0.33028 0.33862 0.34110 0.34543 Eigenvalues --- 0.34563 0.34589 0.34638 0.34919 0.35123 Eigenvalues --- 0.35472 0.35497 0.35518 0.35595 0.35644 Eigenvalues --- 0.35659 0.35737 0.35922 0.36122 0.36298 Eigenvalues --- 0.37070 0.39669 0.40234 0.41935 0.42606 Eigenvalues --- 0.43023 0.43433 0.44376 0.45896 0.46263 Eigenvalues --- 0.46757 0.46928 0.47308 0.47506 0.47676 Eigenvalues --- 0.48127 0.49400 0.49784 0.50683 0.52565 Eigenvalues --- 0.53162 0.53413 0.54809 0.56847 0.60868 Eigenvalues --- 0.64550 0.66307 1.30076 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 29 28 27 26 25 24 23 22 21 20 RFO step: Lambda=-8.19638596D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. 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: 0.46504 0.53496 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00001628 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29779 0.00000 -0.00000 0.00000 0.00000 3.29779 R2 3.24217 -0.00000 -0.00000 -0.00000 -0.00000 3.24217 R3 2.55464 -0.00000 0.00000 0.00000 0.00000 2.55464 R4 2.53213 -0.00000 -0.00000 0.00000 -0.00000 2.53213 R5 2.65871 0.00000 -0.00000 -0.00000 -0.00000 2.65871 R6 1.83934 0.00000 -0.00000 0.00000 -0.00000 1.83934 R7 2.54915 0.00000 0.00000 -0.00000 -0.00000 2.54915 R8 2.74124 0.00000 -0.00000 0.00000 0.00000 2.74124 R9 2.53557 0.00000 0.00000 -0.00000 0.00000 2.53557 R10 2.44885 -0.00000 0.00000 -0.00000 -0.00000 2.44885 R11 2.60878 -0.00000 -0.00000 0.00000 0.00000 2.60878 R12 2.49833 0.00000 0.00000 -0.00000 -0.00000 2.49833 R13 2.49887 0.00000 -0.00000 0.00000 0.00000 2.49887 R14 2.56132 -0.00000 -0.00000 0.00000 0.00000 2.56132 R15 2.18818 0.00000 0.00000 -0.00000 0.00000 2.18818 R16 2.93982 0.00000 0.00000 0.00000 0.00000 2.93982 R17 2.92475 -0.00000 0.00000 -0.00000 -0.00000 2.92475 R18 2.89469 -0.00000 0.00000 -0.00000 -0.00000 2.89469 R19 2.89268 -0.00000 0.00000 -0.00000 -0.00000 2.89268 R20 2.84854 -0.00000 -0.00000 -0.00000 -0.00000 2.84854 R21 2.06949 -0.00000 -0.00000 0.00000 -0.00000 2.06949 R22 2.06506 0.00000 -0.00000 0.00000 0.00000 2.06506 R23 2.05967 -0.00000 0.00000 -0.00000 -0.00000 2.05967 R24 2.63332 -0.00000 0.00000 -0.00000 -0.00000 2.63332 R25 2.63704 0.00000 -0.00000 0.00000 0.00000 2.63704 R26 2.06065 -0.00000 0.00000 -0.00000 0.00000 2.06065 R27 2.06429 0.00000 -0.00000 -0.00000 -0.00000 2.06429 R28 2.06364 0.00000 0.00000 0.00000 0.00000 2.06364 R29 2.61506 -0.00000 -0.00000 0.00000 -0.00000 2.61506 R30 2.63055 -0.00000 0.00000 -0.00000 -0.00000 2.63055 R31 2.04781 -0.00000 -0.00000 -0.00000 -0.00000 2.04781 R32 2.58571 0.00000 0.00000 -0.00000 0.00000 2.58571 R33 2.78745 -0.00000 0.00000 -0.00000 0.00000 2.78745 R34 2.62053 -0.00000 0.00000 -0.00000 -0.00000 2.62053 R35 2.04592 -0.00000 0.00000 -0.00000 -0.00000 2.04592 R36 2.61807 0.00000 -0.00000 0.00000 0.00000 2.61807 R37 2.04693 0.00000 -0.00000 0.00000 0.00000 2.04693 R38 2.04313 -0.00000 -0.00000 -0.00000 -0.00000 2.04313 R39 2.04066 -0.00000 -0.00000 -0.00000 -0.00000 2.04066 R40 2.64784 0.00000 0.00000 -0.00000 0.00000 2.64784 R41 2.64696 -0.00000 -0.00000 -0.00000 -0.00000 2.64696 R42 2.04176 0.00000 0.00000 -0.00000 0.00000 2.04176 R43 2.61873 0.00000 -0.00000 0.00000 0.00000 2.61873 R44 2.04957 -0.00000 -0.00000 -0.00000 -0.00000 2.04957 R45 2.62070 -0.00000 0.00000 -0.00000 0.00000 2.62070 R46 2.04771 0.00000 -0.00000 0.00000 -0.00000 2.04771 R47 2.64579 -0.00000 -0.00000 -0.00000 -0.00000 2.64579 R48 2.04869 -0.00000 -0.00000 -0.00000 -0.00000 2.04869 R49 2.64388 -0.00000 -0.00000 0.00000 -0.00000 2.64388 R50 2.04886 -0.00000 -0.00000 -0.00000 -0.00000 2.04886 R51 2.71763 -0.00000 -0.00000 0.00000 -0.00000 2.71763 A1 1.56070 -0.00000 0.00000 -0.00000 -0.00000 1.56070 A2 1.87626 -0.00000 0.00000 -0.00000 -0.00000 1.87626 A3 2.09755 0.00000 -0.00000 0.00000 0.00000 2.09755 A4 1.91305 -0.00000 -0.00000 -0.00000 -0.00000 1.91305 A5 2.26402 0.00000 -0.00000 0.00000 0.00000 2.26402 A6 1.95065 -0.00000 0.00000 0.00000 0.00000 1.95065 A7 1.79294 0.00000 0.00000 0.00000 0.00000 1.79294 A8 1.79177 0.00000 0.00000 0.00000 0.00000 1.79177 A9 1.87158 0.00000 0.00000 0.00000 0.00000 1.87158 A10 1.90138 0.00000 0.00000 -0.00000 0.00000 1.90138 A11 1.92961 0.00000 0.00000 0.00000 0.00000 1.92961 A12 1.92125 -0.00000 -0.00000 -0.00000 -0.00000 1.92125 A13 1.91053 -0.00000 0.00000 -0.00000 0.00000 1.91053 A14 1.92867 0.00000 -0.00000 0.00000 -0.00000 1.92867 A15 1.94042 0.00000 0.00000 0.00000 0.00000 1.94042 A16 1.94841 0.00000 0.00000 -0.00000 -0.00000 1.94841 A17 1.85779 -0.00000 -0.00000 -0.00000 -0.00000 1.85779 A18 1.92060 -0.00000 -0.00000 0.00000 -0.00000 1.92060 A19 1.91218 0.00000 0.00000 0.00000 0.00000 1.91218 A20 1.88230 0.00000 0.00000 -0.00000 0.00000 1.88230 A21 1.92779 -0.00000 -0.00000 0.00000 -0.00000 1.92779 A22 1.89952 0.00000 0.00000 0.00000 0.00000 1.89952 A23 1.87792 0.00000 0.00000 -0.00000 0.00000 1.87792 A24 1.89321 0.00000 0.00000 -0.00000 0.00000 1.89321 A25 1.95321 -0.00000 -0.00000 -0.00000 -0.00000 1.95321 A26 1.91160 -0.00000 0.00000 -0.00000 -0.00000 1.91160 A27 2.13273 -0.00000 0.00000 0.00000 0.00000 2.13273 A28 2.11511 0.00000 0.00000 -0.00000 0.00000 2.11511 A29 2.03535 -0.00000 -0.00000 -0.00000 -0.00000 2.03535 A30 1.91670 0.00000 0.00000 0.00000 0.00000 1.91670 A31 1.92914 -0.00000 0.00000 -0.00000 0.00000 1.92914 A32 1.91892 -0.00000 -0.00000 0.00000 -0.00000 1.91892 A33 1.90342 -0.00000 -0.00000 -0.00000 -0.00000 1.90342 A34 1.89931 0.00000 0.00000 -0.00000 -0.00000 1.89931 A35 1.89591 0.00000 -0.00000 -0.00000 -0.00000 1.89591 A36 1.98871 0.00000 -0.00000 0.00000 0.00000 1.98871 A37 2.11410 0.00000 0.00000 -0.00000 0.00000 2.11410 A38 2.18037 -0.00000 -0.00000 0.00000 -0.00000 2.18037 A39 2.07456 -0.00000 -0.00000 -0.00000 -0.00000 2.07456 A40 2.04856 -0.00000 -0.00000 -0.00000 -0.00000 2.04856 A41 2.16003 0.00000 0.00000 0.00000 0.00000 2.16003 A42 2.12733 -0.00000 0.00000 -0.00000 0.00000 2.12733 A43 2.06255 0.00000 0.00000 0.00000 0.00000 2.06255 A44 2.09328 0.00000 -0.00000 -0.00000 -0.00000 2.09328 A45 2.00332 -0.00000 -0.00000 -0.00000 -0.00000 2.00332 A46 2.07576 -0.00000 -0.00000 -0.00000 -0.00000 2.07576 A47 2.20407 0.00000 0.00000 0.00000 0.00000 2.20407 A48 2.04232 -0.00000 0.00000 -0.00000 -0.00000 2.04232 A49 2.11491 0.00000 0.00000 -0.00000 0.00000 2.11491 A50 2.12595 -0.00000 -0.00000 0.00000 -0.00000 2.12595 A51 2.06721 0.00000 0.00000 0.00000 0.00000 2.06721 A52 2.12494 -0.00000 -0.00000 0.00000 -0.00000 2.12494 A53 2.09104 -0.00000 -0.00000 -0.00000 -0.00000 2.09104 A54 1.92546 0.00000 0.00000 0.00000 0.00000 1.92546 A55 2.13947 -0.00000 -0.00000 -0.00000 -0.00000 2.13947 A56 2.21823 0.00000 0.00000 0.00000 0.00000 2.21823 A57 1.92136 0.00000 0.00000 0.00000 0.00000 1.92136 A58 2.11012 -0.00000 -0.00000 -0.00000 -0.00000 2.11011 A59 2.25167 0.00000 0.00000 -0.00000 0.00000 2.25167 A60 2.06680 0.00000 -0.00000 0.00000 0.00000 2.06680 A61 2.08225 -0.00000 0.00000 -0.00000 -0.00000 2.08225 A62 2.13413 -0.00000 -0.00000 -0.00000 -0.00000 2.13413 A63 2.11840 0.00000 0.00000 0.00000 0.00000 2.11840 A64 2.08476 -0.00000 -0.00000 0.00000 -0.00000 2.08476 A65 2.08003 -0.00000 -0.00000 -0.00000 -0.00000 2.08003 A66 2.00136 -0.00000 -0.00000 -0.00000 -0.00000 2.00136 A67 2.12466 0.00000 -0.00000 0.00000 0.00000 2.12466 A68 2.15715 0.00000 0.00000 -0.00000 0.00000 2.15715 A69 2.10624 -0.00000 0.00000 0.00000 0.00000 2.10624 A70 2.09957 0.00000 0.00000 0.00000 0.00000 2.09957 A71 2.07730 0.00000 -0.00000 -0.00000 -0.00000 2.07730 A72 2.10530 0.00000 0.00000 0.00000 0.00000 2.10530 A73 2.07632 -0.00000 -0.00000 -0.00000 -0.00000 2.07632 A74 2.10155 0.00000 0.00000 -0.00000 0.00000 2.10155 A75 2.08706 -0.00000 0.00000 -0.00000 0.00000 2.08706 A76 2.10303 0.00000 -0.00000 -0.00000 -0.00000 2.10303 A77 2.09307 0.00000 -0.00000 0.00000 0.00000 2.09307 A78 2.08775 0.00000 0.00000 -0.00000 -0.00000 2.08775 A79 2.10330 -0.00000 -0.00000 0.00000 0.00000 2.10330 A80 2.09214 0.00000 0.00000 -0.00000 -0.00000 2.09214 A81 2.09996 0.00000 -0.00000 -0.00000 -0.00000 2.09996 A82 2.09098 -0.00000 -0.00000 -0.00000 -0.00000 2.09098 A83 2.09224 -0.00000 0.00000 0.00000 0.00000 2.09224 A84 3.14138 0.00000 0.00000 -0.00000 0.00000 3.14138 A85 3.14152 0.00000 0.00000 0.00000 0.00000 3.14152 D1 0.00627 0.00000 0.00000 -0.00000 0.00000 0.00627 D2 -3.13701 0.00000 -0.00000 0.00000 -0.00000 -3.13701 D3 -0.00628 -0.00000 -0.00000 0.00000 -0.00000 -0.00628 D4 3.12630 0.00000 0.00000 0.00000 0.00000 3.12630 D5 -2.89544 -0.00000 0.00000 -0.00000 -0.00000 -2.89544 D6 -0.81657 -0.00000 0.00000 -0.00000 -0.00000 -0.81657 D7 1.30604 -0.00000 0.00000 -0.00000 -0.00000 1.30604 D8 3.02887 -0.00000 -0.00000 0.00000 -0.00000 3.02887 D9 0.01436 -0.00000 -0.00000 0.00000 -0.00000 0.01436 D10 -1.02057 -0.00000 -0.00001 0.00000 -0.00000 -1.02057 D11 1.05605 -0.00000 -0.00000 0.00000 -0.00000 1.05605 D12 3.12599 -0.00000 -0.00000 0.00000 -0.00000 3.12599 D13 1.96517 -0.00000 -0.00001 0.00001 -0.00000 1.96517 D14 -2.24140 -0.00000 -0.00001 0.00001 -0.00000 -2.24140 D15 -0.17146 -0.00000 -0.00001 0.00001 -0.00000 -0.17146 D16 -0.02023 0.00000 -0.00000 0.00000 0.00000 -0.02023 D17 3.12802 0.00000 0.00000 -0.00000 0.00000 3.12802 D18 -3.01889 0.00000 0.00000 -0.00000 -0.00000 -3.01889 D19 0.12936 -0.00000 0.00000 -0.00000 -0.00000 0.12936 D20 -0.00433 -0.00000 -0.00000 0.00000 -0.00000 -0.00433 D21 3.13903 0.00000 0.00000 -0.00000 0.00000 3.13903 D22 -0.00073 -0.00000 -0.00000 -0.00000 -0.00000 -0.00073 D23 -3.13470 -0.00000 -0.00000 0.00000 -0.00000 -3.13471 D24 -0.00427 0.00000 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3.13853 0.00000 -0.00000 0.00000 -0.00000 3.13853 D97 3.14013 0.00000 0.00000 -0.00000 0.00000 3.14013 D98 -0.00087 0.00000 0.00000 -0.00000 0.00000 -0.00087 D99 -0.00175 0.00000 0.00000 -0.00000 -0.00000 -0.00175 D100 3.14044 0.00000 0.00000 -0.00000 0.00000 3.14044 D101 -3.13318 -0.00000 -0.00000 0.00000 -0.00000 -3.13318 D102 0.02184 -0.00000 -0.00000 0.00000 -0.00000 0.02184 D103 0.00828 -0.00000 -0.00000 0.00000 -0.00000 0.00828 D104 -3.11989 0.00000 -0.00000 -0.00000 -0.00000 -3.11989 D105 3.13486 0.00000 0.00000 -0.00000 0.00000 3.13486 D106 -0.00404 0.00000 0.00000 -0.00000 0.00000 -0.00403 D107 -0.00661 0.00000 0.00000 -0.00000 0.00000 -0.00661 D108 3.13769 -0.00000 0.00000 -0.00000 -0.00000 3.13769 D109 -0.00445 -0.00000 0.00000 -0.00000 0.00000 -0.00445 D110 -3.13934 0.00000 0.00000 -0.00000 0.00000 -3.13934 D111 3.12388 -0.00000 0.00000 0.00000 0.00000 3.12388 D112 -0.01101 -0.00000 0.00000 0.00000 0.00000 -0.01101 D113 0.00115 -0.00000 -0.00000 -0.00000 -0.00000 0.00115 D114 -3.13882 -0.00000 -0.00000 -0.00000 -0.00000 -3.13882 D115 3.14000 0.00000 0.00000 -0.00000 0.00000 3.14000 D116 0.00003 0.00000 -0.00000 -0.00000 -0.00000 0.00003 D117 -0.00112 0.00000 0.00000 -0.00000 0.00000 -0.00112 D118 -3.13950 0.00000 0.00000 -0.00000 0.00000 -3.13950 D119 3.13381 -0.00000 0.00000 0.00000 0.00000 3.13381 D120 -0.00457 0.00000 0.00000 -0.00000 0.00000 -0.00457 D121 0.00277 -0.00000 -0.00000 0.00000 -0.00000 0.00277 D122 3.14114 -0.00000 -0.00000 0.00000 -0.00000 3.14114 D123 -3.14044 0.00000 0.00000 0.00000 0.00000 -3.14044 D124 -0.00206 -0.00000 -0.00000 0.00000 0.00000 -0.00206 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000092 0.000006 NO RMS Displacement 0.000016 0.000004 NO Predicted change in Energy=-1.457042D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.754060 -1.556163 2.612418 2 9 0 -3.553495 -0.916310 1.743570 3 9 0 -6.941345 -0.984595 -1.483164 4 8 0 -0.784396 0.301696 -1.226884 5 7 0 -2.197466 2.004083 0.781221 6 7 0 1.567655 -1.039570 0.239323 7 7 0 -1.989663 2.741065 -0.329341 8 7 0 -3.821791 3.467819 0.764225 9 7 0 8.692213 0.789808 -1.727314 10 6 0 -1.505907 -0.181838 -0.120059 11 6 0 -0.868396 -1.541092 0.287583 12 6 0 -1.382544 0.832738 1.042191 13 6 0 -2.976643 -0.398238 -0.489567 14 6 0 -0.781965 -2.492236 -0.908672 15 6 0 0.496940 -1.353673 0.898266 16 6 0 -3.934257 -0.760056 0.455889 17 6 0 -3.422267 -0.242398 -1.802747 18 6 0 2.666613 -0.934886 1.068261 19 6 0 -5.270400 -0.963003 0.158360 20 6 0 -4.754785 -0.437306 -2.155094 21 6 0 -3.298924 2.440006 1.411372 22 6 0 2.412607 -1.177127 2.390775 23 6 0 -5.654076 -0.794279 -1.163509 24 6 0 3.971118 -0.574313 0.481715 25 6 0 -2.987397 3.607762 -0.294682 26 6 0 5.155678 -0.667615 1.224285 27 6 0 4.030139 -0.128873 -0.844972 28 6 0 6.372302 -0.315632 0.661887 29 6 0 5.242503 0.224103 -1.418410 30 6 0 6.417056 0.132568 -0.663775 31 6 0 7.677348 0.496648 -1.253064 32 1 0 -1.521975 -1.972921 1.052867 33 1 0 -0.337298 1.141079 1.123173 34 1 0 -1.711321 0.407157 1.990207 35 1 0 -0.120404 -2.072930 -1.667350 36 1 0 -1.770856 -2.649579 -1.345266 37 1 0 -0.384176 -3.457689 -0.588986 38 1 0 -1.022320 1.238088 -1.344990 39 1 0 -2.696938 0.030371 -2.560245 40 1 0 -5.980194 -1.239394 0.927738 41 1 0 -5.097976 -0.317320 -3.175450 42 1 0 -3.666306 1.987488 2.321979 43 1 0 3.091403 -1.146327 3.230067 44 1 0 -3.109535 4.364484 -1.056146 45 1 0 5.133578 -1.029397 2.246513 46 1 0 3.112429 -0.061521 -1.417221 47 1 0 7.287270 -0.390961 1.238491 48 1 0 5.285701 0.571096 -2.444687 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.440647 0.000000 3 F 8.736117 4.679102 0.000000 4 O 4.534173 4.239698 6.295096 0.000000 5 N 4.973946 3.360599 6.046819 2.987870 0.000000 6 N 2.561325 5.338926 8.681766 3.079108 4.871715 7 N 5.886266 4.485412 6.303253 2.865095 1.348952 8 N 7.042345 4.500187 5.882717 4.818155 2.186606 9 N 9.346183 12.841934 15.735827 9.502359 11.240655 10 C 3.802979 2.864468 5.660959 1.406928 2.463495 11 C 2.835040 3.117693 6.350271 2.386742 3.818163 12 C 3.568968 2.874740 6.370274 2.405928 1.450604 13 C 4.988110 2.363907 4.129154 2.416504 2.827218 14 C 3.953945 4.147205 6.367180 2.811996 5.007621 15 C 1.745116 4.160751 7.818920 2.983007 4.306744 16 C 5.221563 1.351856 3.585097 3.725676 3.280662 17 C 6.217827 3.612165 3.610664 2.754273 3.636441 18 C 2.535402 6.256687 9.941081 4.325077 5.690272 19 C 6.532103 2.337270 2.342461 4.862365 4.316767 20 C 7.370780 4.107569 2.352033 4.143873 4.595890 21 C 5.817092 3.382309 5.776976 4.225590 1.341764 22 C 1.715684 6.006769 10.126247 5.049277 5.827824 23 C 7.476784 3.588654 1.339948 4.991889 4.853963 24 C 3.981631 7.637346 11.095536 5.128511 6.692478 25 C 7.008270 4.994213 6.175429 4.080721 2.086467 26 C 4.700071 8.728184 12.400351 6.498637 7.836007 27 C 4.972262 8.051839 11.023293 4.848814 6.780639 28 C 6.075207 10.002615 13.501924 7.427441 8.878978 29 C 6.289916 9.416382 12.243827 6.030441 7.959890 30 C 6.756832 10.310546 13.430053 7.225415 8.933117 31 C 8.190720 11.709317 14.695346 8.464030 10.194245 32 H 2.790380 2.391772 6.064471 3.303812 4.043098 33 H 3.268643 3.868031 7.411134 2.535198 2.078926 34 H 3.212456 2.281667 6.430741 3.349624 2.061105 35 H 4.398653 4.975767 6.909677 2.504745 5.189578 36 H 4.820168 3.965215 5.433704 3.114023 5.134248 37 H 3.893632 4.684443 7.064857 3.834066 5.915778 38 H 5.159887 4.537342 6.324102 0.973337 2.547251 39 H 6.417392 4.489178 4.495025 2.347187 3.912852 40 H 6.949005 2.580471 2.607907 5.832123 4.985042 41 H 8.323489 5.190468 2.589806 4.773579 5.427441 42 H 5.672870 2.962993 5.834233 4.872548 2.128780 43 H 2.452066 6.813021 11.085879 6.081365 6.625259 44 H 7.964910 5.993521 6.593767 4.684193 3.127184 45 H 4.426234 8.702355 12.637890 6.989902 8.068041 46 H 4.902432 7.426695 10.096275 3.918342 6.106950 47 H 6.777034 10.865233 14.498733 8.468154 9.793137 48 H 7.115849 9.893698 12.363064 6.196911 8.273918 6 7 8 9 10 6 N 0.000000 7 N 5.222173 0.000000 8 N 7.045439 2.254052 0.000000 9 N 7.614041 10.948251 13.037631 0.000000 10 C 3.211175 2.970047 4.411947 10.369620 0.000000 11 C 2.487609 4.469307 5.834289 10.044807 1.555688 12 C 3.585221 2.427222 3.601506 10.448576 1.547711 13 C 4.646852 3.294697 4.151225 11.794307 1.531806 14 C 2.991462 5.402000 6.896476 10.059923 2.546358 15 C 1.295877 4.945411 6.474271 8.868522 2.534083 16 C 5.513263 4.081162 4.240595 12.907216 2.561823 17 C 5.450216 3.622752 4.529313 12.158609 2.550989 18 C 1.380509 6.094818 7.847015 6.862774 4.403307 19 C 6.838963 4.972043 4.700822 14.197982 3.854756 20 C 6.787430 4.591440 4.964162 13.509648 3.842115 21 C 6.096289 2.198837 1.322343 12.504475 3.526224 22 C 2.315515 6.490857 7.942853 7.762793 4.759163 23 C 7.360809 5.159692 5.023834 14.444488 4.321016 24 C 2.460051 6.868803 8.783398 5.387892 5.523945 25 C 6.529269 1.322059 1.355390 12.099860 4.072637 26 C 3.739306 8.067760 9.894869 4.831471 6.813219 27 C 2.840579 6.688829 8.785130 4.832954 5.583557 28 C 4.877221 8.958146 10.874030 3.508884 7.918050 29 C 4.224862 7.734688 9.871526 3.509408 6.884152 30 C 5.070127 8.808463 10.862646 2.596040 7.947819 31 C 6.474220 9.967034 12.046888 1.157933 9.277727 32 H 3.328485 4.934663 5.913893 10.940371 2.141026 33 H 3.027419 2.720305 4.205266 9.475270 2.159023 34 H 3.988771 3.302257 3.914687 11.054407 2.200530 35 H 2.748232 5.334692 7.093146 9.266126 2.808906 36 H 4.030969 5.489902 6.788140 11.020489 2.767865 37 H 3.216060 6.408553 7.849270 10.085528 3.494191 38 H 3.795489 2.055781 4.154218 9.732383 1.936621 39 H 5.212399 3.581206 4.912581 11.444793 2.723618 40 H 7.581812 5.774828 5.181052 15.048139 4.715458 41 H 7.524158 5.207271 5.610433 13.910146 4.717704 42 H 6.394911 3.226222 2.154566 13.060024 3.916229 43 H 3.358237 7.321095 8.669658 7.726146 5.769648 44 H 7.263480 2.101868 2.150597 12.349495 4.910899 45 H 4.092032 8.461204 10.130191 5.636018 7.099421 46 H 2.467193 5.921934 8.080740 5.652868 4.798555 47 H 5.842347 9.916106 11.769721 3.487705 8.899963 48 H 4.860249 7.881267 10.081396 3.488092 7.217808 11 12 13 14 15 11 C 0.000000 12 C 2.543394 0.000000 13 C 2.520869 2.530363 0.000000 14 C 1.530741 3.901540 3.062203 0.000000 15 C 1.507383 2.886792 3.860662 2.489367 0.000000 16 C 3.168257 3.064635 1.393493 3.847002 4.492615 17 C 3.546596 3.661976 1.395461 3.582225 4.887800 18 C 3.670590 4.418240 5.878874 4.269226 2.216250 19 C 4.441681 4.372788 2.449508 4.860367 5.827718 20 C 4.721127 4.817433 2.436658 4.643233 6.143562 21 C 4.797866 2.528264 3.431190 6.003724 5.391091 22 C 3.914188 4.501267 6.160117 4.777148 2.434857 23 C 5.056296 5.075262 2.789211 5.165798 6.511439 24 C 4.938952 5.563778 7.017533 5.310687 3.584805 25 C 5.598205 3.473261 4.010752 6.515435 6.178961 26 C 6.158720 6.710630 8.315317 6.567674 4.720254 27 C 5.222326 5.812333 7.020959 5.361519 4.125834 28 C 7.353201 7.848632 9.419949 7.641191 5.971037 29 C 6.585546 7.093394 8.294843 6.628163 5.511509 30 C 7.535518 8.014631 9.410297 7.666516 6.300528 31 C 8.919401 9.352154 10.718734 8.978419 7.720762 32 H 1.095127 2.809142 2.640982 2.159847 2.117401 33 H 2.859076 1.092781 3.454934 4.186538 2.640136 34 H 2.721236 1.089930 2.898099 4.204008 3.028080 35 H 2.159654 4.168635 3.514238 1.090446 2.735110 36 H 2.170109 4.239961 2.693451 1.092373 3.443212 37 H 2.162448 4.697365 4.011359 1.092032 2.723080 38 H 3.226891 2.448000 2.688622 3.763437 3.749342 39 H 3.731379 3.917777 2.132991 3.571885 4.906907 40 H 5.160552 5.044325 3.426020 5.653636 6.478209 41 H 5.601746 5.737209 3.423532 5.338211 6.998019 42 H 4.941453 2.861272 3.751282 6.230928 5.524756 43 H 4.949147 5.359076 7.156569 5.826114 3.494499 44 H 6.457875 4.456316 4.798145 7.242510 7.037308 45 H 6.334267 6.883152 8.582551 6.862124 4.839560 46 H 4.576292 5.201267 6.168526 4.618798 3.724502 47 H 8.291074 8.757947 10.408368 8.610355 6.866669 48 H 7.056879 7.529427 8.545667 6.968494 6.149171 16 17 18 19 20 16 C 0.000000 17 C 2.373087 0.000000 18 C 6.631520 6.767325 0.000000 19 C 1.383832 2.789410 7.989048 0.000000 20 C 2.755843 1.392028 8.106464 2.427815 0.000000 21 C 3.399557 4.188206 6.862598 4.127618 4.808132 22 C 6.648339 7.246040 1.368299 8.003632 8.519611 23 C 2.362499 2.386245 8.615941 1.386727 1.385422 24 C 7.907599 7.745391 1.475053 9.255339 9.116629 25 C 4.531857 4.157776 7.379776 5.129254 4.790341 26 C 9.122823 9.106310 2.508230 10.484587 10.473325 27 C 8.094580 7.514558 2.483811 9.391617 8.887432 28 C 10.318193 10.100167 3.778988 11.671553 11.478775 29 C 9.417775 8.685826 3.763243 10.696568 10.046190 30 C 10.449886 9.912121 4.266759 11.767448 11.285337 31 C 11.803779 11.137764 5.704849 13.105987 12.499755 32 H 2.765236 3.841920 4.315324 3.983814 4.806266 33 H 4.122826 4.471247 3.651866 5.449176 5.722983 34 H 2.942442 4.211384 4.670906 4.230845 5.211460 35 H 4.558208 3.777761 4.067699 5.575627 4.938689 36 H 3.390392 2.954820 5.334456 4.165602 3.801816 37 H 4.579526 4.587080 4.291657 5.536892 5.538739 38 H 3.964230 2.856769 4.914653 5.015082 4.170673 39 H 3.354519 1.083656 6.547172 3.873024 2.148861 40 H 2.153663 3.872020 8.653308 1.082655 3.413037 41 H 3.838864 2.167470 8.870136 3.400136 1.083191 42 H 3.332130 4.695244 7.086462 3.994968 5.206592 43 H 7.563409 8.280954 2.213269 8.910036 9.542816 44 H 5.406231 4.677455 8.121595 5.875924 5.193431 45 H 9.246865 9.498335 2.735531 10.611671 10.839947 46 H 7.324771 6.548557 2.671916 8.577118 7.910672 47 H 11.254837 11.133974 4.655674 12.617012 12.511181 48 H 9.756687 8.769411 4.633401 10.980009 10.095153 21 22 23 24 25 21 C 0.000000 22 C 6.831139 0.000000 23 C 4.757873 8.823314 0.000000 24 C 7.924891 2.537095 9.767267 0.000000 25 C 2.090772 7.698499 5.219578 8.155580 0.000000 26 C 9.009584 3.024027 11.071061 1.401177 9.321791 27 C 8.087360 3.766338 9.712273 1.400713 7.969383 28 C 10.084041 4.405726 12.173535 2.421789 10.193725 29 C 9.266816 4.947894 10.947032 2.421645 8.969012 30 C 10.199548 5.203959 12.116972 2.791853 10.032794 31 C 11.460995 6.617899 13.394080 4.229959 11.150530 32 H 4.770744 4.231337 4.834851 5.697051 5.925148 33 H 3.246768 3.813511 6.102676 4.681505 3.888170 34 H 2.643484 4.435898 5.189864 5.960616 4.134363 35 H 6.320452 4.866927 5.701783 4.858485 6.509541 36 H 5.986478 5.798921 4.307501 6.372979 6.460496 37 H 6.876044 4.679950 5.932594 5.331870 7.535513 38 H 3.771613 5.620313 5.061286 5.617479 3.252696 39 H 4.684280 7.216516 3.372771 7.354056 4.244393 40 H 4.578329 8.519592 2.162821 9.983480 5.826325 41 H 5.646094 9.387810 2.141178 9.782094 5.306565 42 H 1.081178 6.853663 4.882426 8.263150 3.151685 43 H 7.550213 1.079872 9.793408 2.941860 8.483928 44 H 3.134985 8.548963 5.753178 8.768830 1.080451 45 H 9.156490 2.728795 11.316228 2.161696 9.690777 46 H 7.440700 4.029287 8.800733 2.146219 7.206359 47 H 10.959551 5.070321 13.168549 3.406345 11.131450 48 H 9.594676 5.890046 11.098846 3.406452 9.071274 26 27 28 29 30 26 C 0.000000 27 C 2.416383 0.000000 28 C 1.385770 2.791278 0.000000 29 C 2.790437 1.386813 2.428044 0.000000 30 C 2.407517 2.408020 1.400094 1.399081 0.000000 31 C 3.721772 3.722895 2.455602 2.455624 1.438107 32 H 6.806192 6.150469 8.075833 7.529428 8.390957 33 H 5.783976 4.955893 6.881390 6.199570 7.059148 34 H 6.992670 6.425723 8.223857 7.746473 8.555088 35 H 6.178471 4.656465 7.118193 5.839443 6.972070 36 H 7.649029 6.344746 8.705573 7.579618 8.674485 37 H 6.462387 5.534683 7.555607 6.775179 7.691053 38 H 6.957049 5.257940 7.818058 6.346776 7.551857 39 H 8.744909 6.944140 9.630834 8.023468 9.309776 40 H 11.154484 10.226559 12.389842 11.558337 12.574061 41 H 11.163234 9.422798 12.095141 10.502659 11.794358 42 H 9.278034 8.587423 10.432350 9.821758 10.678467 43 H 2.917800 4.303763 4.248518 5.302231 5.278025 44 H 9.941636 8.438589 10.712626 9.329015 10.431635 45 H 1.084585 3.403792 2.134230 3.874893 3.386334 46 H 3.394079 1.083604 3.874795 2.149139 3.394984 47 H 2.149517 3.875359 1.084118 3.408592 2.156378 48 H 3.874618 2.150693 3.408487 1.084211 2.154975 31 32 33 34 35 31 C 0.000000 32 H 9.800185 0.000000 33 H 8.384291 3.332476 0.000000 34 H 9.933474 2.565001 1.782786 0.000000 35 H 8.220663 3.061696 4.261914 4.696761 0.000000 36 H 9.958705 2.504167 4.745246 4.524661 1.777711 37 H 9.003663 2.488936 4.907377 4.832244 1.774825 38 H 8.731689 4.038558 2.563297 3.505524 3.446767 39 H 10.466706 4.295148 4.513219 4.671191 3.443786 40 H 13.939088 4.519893 6.127570 4.697153 6.462693 41 H 12.944768 5.779919 6.577928 6.219189 5.489331 42 H 11.986744 4.679065 3.638110 2.535644 6.706352 43 H 6.620327 5.167853 4.628954 5.197761 5.929501 44 H 11.461054 6.865202 4.777559 5.186107 7.123817 45 H 4.587660 6.827256 5.991940 6.998716 6.634125 46 H 4.601846 5.588603 4.449771 5.924422 3.815696 47 H 2.673548 8.952086 7.777819 9.065136 8.133053 48 H 2.673103 8.065318 6.683758 8.285739 6.068039 36 37 38 39 40 36 H 0.000000 37 H 1.774228 0.000000 38 H 3.959073 4.798863 0.000000 39 H 3.084790 4.626152 2.395782 0.000000 40 H 4.987353 6.207793 5.990302 4.955613 0.000000 41 H 4.456313 6.226686 4.730841 2.502868 4.297054 42 H 6.208366 6.992571 4.582458 5.348467 4.208415 43 H 6.843610 5.657491 6.598431 8.271470 9.359660 44 H 7.146519 8.296518 3.770179 4.606202 6.601510 45 H 7.949660 6.662002 7.479001 9.249055 11.193712 46 H 5.527178 4.944307 4.334783 5.921460 9.463720 47 H 9.686423 8.461416 8.853104 10.690758 13.298195 48 H 7.834314 7.198766 6.437806 8.001766 11.898383 41 42 43 44 45 41 H 0.000000 42 H 6.130542 0.000000 43 H 10.429948 7.504136 0.000000 44 H 5.510412 4.167953 9.337681 0.000000 45 H 11.601269 9.302970 2.269699 10.389919 0.000000 46 H 8.400449 8.008202 4.772266 7.644130 4.294738 47 H 13.148483 11.261074 4.705555 11.660753 2.462132 48 H 10.447203 10.240396 6.321971 9.316535 4.959040 46 47 48 46 H 0.000000 47 H 4.958894 0.000000 48 H 2.485760 4.300887 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2893849 0.0618055 0.0598615 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3108.1294562428 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : TetraHydroFuran, Eps= 7.425700 Eps(inf)= 1.974025 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-44069.chk" B after Tr= 0.000000 -0.000001 -0.000001 Rot= 1.000000 -0.000000 -0.000000 0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 41270043. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 2437. Iteration 1 A*A^-1 deviation from orthogonality is 4.22D-15 for 3678 241. Iteration 1 A^-1*A deviation from unit magnitude is 4.44D-15 for 241. Iteration 1 A^-1*A deviation from orthogonality is 2.89D-15 for 3678 241. Error on total polarization charges = 0.00945 SCF Done: E(RM062X) = -1794.88001253 A.U. after 3 cycles NFock= 3 Conv=0.41D-08 -V/T= 2.0070 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000528 -0.000003267 -0.000001986 2 9 0.000000357 -0.000002426 -0.000000454 3 9 -0.000000154 0.000001262 0.000000077 4 8 -0.000000225 0.000001422 0.000000584 5 7 0.000000035 -0.000001121 0.000002829 6 7 0.000000148 -0.000000224 -0.000001396 7 7 -0.000000298 0.000000335 0.000003793 8 7 -0.000000128 -0.000001162 0.000005007 9 7 -0.000000288 0.000002787 -0.000000388 10 6 0.000000035 0.000000033 0.000000126 11 6 0.000000216 -0.000000464 -0.000001589 12 6 0.000000114 -0.000001404 0.000001391 13 6 -0.000000005 0.000000356 0.000000117 14 6 0.000000042 0.000001019 -0.000002787 15 6 0.000000177 -0.000001018 -0.000001564 16 6 0.000000088 -0.000000914 -0.000000030 17 6 -0.000000344 0.000001915 0.000000292 18 6 0.000000322 -0.000001139 -0.000001507 19 6 0.000000090 -0.000000613 -0.000000192 20 6 -0.000000356 0.000002241 0.000000394 21 6 -0.000000049 -0.000002032 0.000003716 22 6 0.000000479 -0.000002674 -0.000001749 23 6 -0.000000125 0.000000988 0.000000010 24 6 0.000000100 -0.000000322 -0.000001240 25 6 -0.000000271 -0.000000032 0.000004956 26 6 0.000000222 -0.000001133 -0.000001580 27 6 -0.000000116 0.000001319 -0.000000685 28 6 0.000000141 -0.000000352 -0.000001384 29 6 -0.000000204 0.000002140 -0.000000438 30 6 -0.000000046 0.000001311 -0.000000862 31 6 -0.000000464 0.000002023 -0.000000456 32 1 0.000000308 -0.000001412 -0.000002044 33 1 0.000000082 -0.000001428 0.000001558 34 1 0.000000287 -0.000002590 0.000000918 35 1 -0.000000119 0.000002014 -0.000002404 36 1 -0.000000037 0.000001494 -0.000002837 37 1 0.000000151 0.000000671 -0.000004044 38 1 -0.000000337 0.000001539 0.000001803 39 1 -0.000000413 0.000002901 0.000000604 40 1 0.000000242 -0.000001609 -0.000000401 41 1 -0.000000496 0.000003464 0.000000592 42 1 0.000000221 -0.000003147 0.000003182 43 1 0.000000629 -0.000003731 -0.000001789 44 1 -0.000000520 0.000001026 0.000005971 45 1 0.000000457 -0.000002398 -0.000002011 46 1 -0.000000235 0.000001969 -0.000000477 47 1 0.000000227 -0.000001001 -0.000001580 48 1 -0.000000466 0.000003385 -0.000000046 ------------------------------------------------------------------- Cartesian Forces: Max 0.000005971 RMS 0.000001632 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000182 RMS 0.000000040 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 30 DE= 0.00D+00 DEPred=-1.46D-11 R=-0.00D+00 Trust test=-0.00D+00 RLast= 4.01D-05 DXMaxT set to 5.00D-02 ITU= -1 -1 0 -1 0 0 -1 -1 0 -1 -1 0 0 0 0 0 -1 0 0 0 ITU= 0 0 -1 1 1 0 1 0 0 0 Eigenvalues --- 0.00179 0.00252 0.00393 0.00509 0.00561 Eigenvalues --- 0.00830 0.00926 0.01247 0.01425 0.01489 Eigenvalues --- 0.01553 0.01813 0.01923 0.02088 0.02106 Eigenvalues --- 0.02147 0.02155 0.02184 0.02186 0.02193 Eigenvalues --- 0.02199 0.02210 0.02213 0.02231 0.02237 Eigenvalues --- 0.02258 0.02273 0.02282 0.02305 0.02468 Eigenvalues --- 0.02498 0.02508 0.02794 0.02839 0.04028 Eigenvalues --- 0.04872 0.05150 0.05243 0.05633 0.05642 Eigenvalues --- 0.05721 0.05813 0.06408 0.06611 0.07020 Eigenvalues --- 0.07713 0.08243 0.08415 0.09244 0.12458 Eigenvalues --- 0.14367 0.14887 0.15898 0.15939 0.15997 Eigenvalues --- 0.16000 0.16002 0.16002 0.16006 0.16008 Eigenvalues --- 0.16029 0.16075 0.16144 0.16435 0.17263 Eigenvalues --- 0.17414 0.19350 0.20374 0.21032 0.22001 Eigenvalues --- 0.22479 0.22741 0.23457 0.23967 0.24087 Eigenvalues --- 0.24225 0.24479 0.24891 0.24993 0.25042 Eigenvalues --- 0.25276 0.25622 0.25971 0.26695 0.27522 Eigenvalues --- 0.28157 0.29071 0.29541 0.30545 0.31519 Eigenvalues --- 0.32648 0.33037 0.33840 0.34093 0.34525 Eigenvalues --- 0.34562 0.34584 0.34621 0.34923 0.35114 Eigenvalues --- 0.35471 0.35497 0.35511 0.35591 0.35640 Eigenvalues --- 0.35659 0.35734 0.35921 0.36117 0.36292 Eigenvalues --- 0.37056 0.39563 0.40225 0.41932 0.42593 Eigenvalues --- 0.42984 0.43395 0.44366 0.45892 0.46222 Eigenvalues --- 0.46754 0.46884 0.47312 0.47498 0.47679 Eigenvalues --- 0.48127 0.49430 0.49653 0.50496 0.52508 Eigenvalues --- 0.53081 0.53409 0.54796 0.56825 0.60802 Eigenvalues --- 0.64534 0.66174 1.29995 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 30 29 28 27 26 25 24 23 22 21 RFO step: Lambda=-3.48863738D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.78730940D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00003965 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29779 -0.00000 0.00000 -0.00000 -0.00000 3.29779 R2 3.24217 0.00000 0.00000 0.00000 0.00000 3.24217 R3 2.55464 -0.00000 0.00000 -0.00000 -0.00000 2.55464 R4 2.53213 -0.00000 0.00000 -0.00000 -0.00000 2.53213 R5 2.65871 0.00000 0.00000 0.00000 0.00000 2.65871 R6 1.83934 -0.00000 0.00000 -0.00000 -0.00000 1.83934 R7 2.54915 0.00000 0.00000 0.00000 0.00000 2.54915 R8 2.74124 0.00000 0.00000 -0.00000 -0.00000 2.74124 R9 2.53557 0.00000 0.00000 0.00000 0.00000 2.53557 R10 2.44885 0.00000 0.00000 0.00000 0.00000 2.44885 R11 2.60878 -0.00000 0.00000 -0.00000 -0.00000 2.60878 R12 2.49833 -0.00000 0.00000 -0.00000 -0.00000 2.49833 R13 2.49887 0.00000 0.00000 0.00000 0.00000 2.49887 R14 2.56132 0.00000 0.00000 -0.00000 -0.00000 2.56132 R15 2.18818 0.00000 0.00000 0.00000 0.00000 2.18818 R16 2.93982 0.00000 0.00000 -0.00000 -0.00000 2.93982 R17 2.92475 0.00000 0.00000 0.00000 0.00000 2.92475 R18 2.89469 0.00000 0.00000 0.00000 0.00000 2.89469 R19 2.89268 -0.00000 0.00000 -0.00000 -0.00000 2.89268 R20 2.84854 -0.00000 0.00000 -0.00000 -0.00000 2.84854 R21 2.06949 0.00000 0.00000 -0.00000 -0.00000 2.06949 R22 2.06506 -0.00000 0.00000 -0.00000 -0.00000 2.06506 R23 2.05967 0.00000 0.00000 0.00000 0.00000 2.05967 R24 2.63332 0.00000 0.00000 0.00000 0.00000 2.63332 R25 2.63704 0.00000 0.00000 -0.00000 -0.00000 2.63704 R26 2.06065 0.00000 0.00000 0.00000 0.00000 2.06065 R27 2.06429 0.00000 0.00000 0.00000 0.00000 2.06429 R28 2.06364 -0.00000 0.00000 -0.00000 -0.00000 2.06364 R29 2.61506 0.00000 0.00000 -0.00000 -0.00000 2.61506 R30 2.63055 -0.00000 0.00000 0.00000 0.00000 2.63055 R31 2.04781 0.00000 0.00000 -0.00000 -0.00000 2.04781 R32 2.58571 -0.00000 0.00000 -0.00000 -0.00000 2.58571 R33 2.78745 -0.00000 0.00000 -0.00000 -0.00000 2.78745 R34 2.62053 0.00000 0.00000 0.00000 0.00000 2.62054 R35 2.04592 0.00000 0.00000 0.00000 0.00000 2.04592 R36 2.61807 -0.00000 0.00000 -0.00000 -0.00000 2.61807 R37 2.04693 -0.00000 0.00000 -0.00000 -0.00000 2.04693 R38 2.04313 0.00000 0.00000 0.00000 0.00000 2.04313 R39 2.04066 0.00000 0.00000 0.00000 0.00000 2.04066 R40 2.64784 -0.00000 0.00000 -0.00000 -0.00000 2.64784 R41 2.64696 -0.00000 0.00000 -0.00000 -0.00000 2.64696 R42 2.04176 -0.00000 0.00000 -0.00000 -0.00000 2.04176 R43 2.61873 -0.00000 0.00000 0.00000 0.00000 2.61873 R44 2.04957 -0.00000 0.00000 0.00000 0.00000 2.04957 R45 2.62070 -0.00000 0.00000 -0.00000 -0.00000 2.62070 R46 2.04771 0.00000 0.00000 0.00000 0.00000 2.04771 R47 2.64579 -0.00000 0.00000 -0.00000 -0.00000 2.64579 R48 2.04869 -0.00000 0.00000 0.00000 0.00000 2.04869 R49 2.64388 -0.00000 0.00000 0.00000 0.00000 2.64388 R50 2.04886 -0.00000 0.00000 -0.00000 -0.00000 2.04886 R51 2.71763 -0.00000 0.00000 -0.00000 -0.00000 2.71763 A1 1.56070 0.00000 0.00000 0.00000 0.00000 1.56070 A2 1.87626 -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 0.000263 0.000006 NO RMS Displacement 0.000040 0.000004 NO Predicted change in Energy=-1.927918D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.754064 -1.556169 2.612424 2 9 0 -3.553491 -0.916297 1.743579 3 9 0 -6.941348 -0.984597 -1.483147 4 8 0 -0.784396 0.301682 -1.226890 5 7 0 -2.197458 2.004088 0.781201 6 7 0 1.567654 -1.039570 0.239328 7 7 0 -1.989651 2.741062 -0.329365 8 7 0 -3.821788 3.467819 0.764183 9 7 0 8.692207 0.789834 -1.727305 10 6 0 -1.505906 -0.181842 -0.120059 11 6 0 -0.868397 -1.541095 0.287591 12 6 0 -1.382538 0.832744 1.042182 13 6 0 -2.976643 -0.398242 -0.489563 14 6 0 -0.781967 -2.492246 -0.908657 15 6 0 0.496940 -1.353673 0.898273 16 6 0 -3.934256 -0.760051 0.455898 17 6 0 -3.422270 -0.242410 -1.802743 18 6 0 2.666613 -0.934889 1.068264 19 6 0 -5.270400 -0.962998 0.158373 20 6 0 -4.754789 -0.437317 -2.155086 21 6 0 -3.298922 2.440012 1.411342 22 6 0 2.412609 -1.177131 2.390778 23 6 0 -5.654078 -0.794282 -1.163496 24 6 0 3.971117 -0.574313 0.481718 25 6 0 -2.987389 3.607755 -0.294720 26 6 0 5.155686 -0.667684 1.224265 27 6 0 4.030126 -0.128800 -0.844944 28 6 0 6.372309 -0.315694 0.661868 29 6 0 5.242489 0.224184 -1.418381 30 6 0 6.417052 0.132581 -0.663769 31 6 0 7.677342 0.496668 -1.253057 32 1 0 -1.521976 -1.972918 1.052879 33 1 0 -0.337292 1.141083 1.123159 34 1 0 -1.711315 0.407172 1.990202 35 1 0 -0.120405 -2.072946 -1.667337 36 1 0 -1.770859 -2.649588 -1.345251 37 1 0 -0.384182 -3.457698 -0.588964 38 1 0 -1.022316 1.238073 -1.345001 39 1 0 -2.696942 0.030352 -2.560245 40 1 0 -5.980192 -1.239382 0.927754 41 1 0 -5.097982 -0.317338 -3.175441 42 1 0 -3.666308 1.987502 2.321951 43 1 0 3.091407 -1.146328 3.230069 44 1 0 -3.109524 4.364471 -1.056191 45 1 0 5.133594 -1.029528 2.246471 46 1 0 3.112409 -0.061396 -1.417176 47 1 0 7.287284 -0.391077 1.238453 48 1 0 5.285679 0.571235 -2.444638 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.440648 0.000000 3 F 8.736118 4.679102 0.000000 4 O 4.534181 4.239698 6.295096 0.000000 5 N 4.973961 3.360602 6.046818 2.987869 0.000000 6 N 2.561325 5.338923 8.681766 3.079106 4.871709 7 N 5.886279 4.485417 6.303257 2.865094 1.348952 8 N 7.042363 4.500185 5.882700 4.818148 2.186606 9 N 9.346181 12.841925 15.735827 9.502353 11.240632 10 C 3.802985 2.864468 5.660959 1.406928 2.463495 11 C 2.835039 3.117692 6.350271 2.386741 3.818164 12 C 3.568982 2.874741 6.370273 2.405928 1.450604 13 C 4.988114 2.363907 4.129154 2.416504 2.827218 14 C 3.953939 4.147206 6.367183 2.811994 5.007620 15 C 1.745116 4.160749 7.818920 2.983009 4.306744 16 C 5.221565 1.351856 3.585097 3.725677 3.280664 17 C 6.217831 3.612166 3.610664 2.754273 3.636439 18 C 2.535402 6.256684 9.941081 4.325079 5.690271 19 C 6.532104 2.337271 2.342461 4.862365 4.316768 20 C 7.370783 4.107569 2.352033 4.143873 4.595888 21 C 5.817109 3.382306 5.776962 4.225585 1.341764 22 C 1.715684 6.006768 10.126247 5.049283 5.827831 23 C 7.476786 3.588654 1.339948 4.991889 4.853962 24 C 3.981630 7.637341 11.095536 5.128510 6.692470 25 C 7.008286 4.994215 6.175423 4.080715 2.086468 26 C 4.700071 8.728188 12.400352 6.498647 7.836032 27 C 4.972260 8.051824 11.023291 4.848796 6.780588 28 C 6.075206 10.002617 13.501925 7.427449 8.878994 29 C 6.289913 9.416367 12.243825 6.030425 7.959839 30 C 6.756830 10.310538 13.430053 7.225411 8.933099 31 C 8.190718 11.709309 14.695346 8.464025 10.194224 32 H 2.790379 2.391771 6.064470 3.303812 4.043100 33 H 3.268659 3.868032 7.411134 2.535198 2.078926 34 H 3.212470 2.281667 6.430740 3.349625 2.061106 35 H 4.398648 4.975768 6.909682 2.504743 5.189576 36 H 4.820165 3.965217 5.433707 3.114019 5.134247 37 H 3.893623 4.684442 7.064858 3.834065 5.915778 38 H 5.159896 4.537344 6.324104 0.973337 2.547249 39 H 6.417397 4.489178 4.495025 2.347186 3.912848 40 H 6.949005 2.580471 2.607907 5.832124 4.985043 41 H 8.323492 5.190468 2.589806 4.773579 5.427438 42 H 5.672888 2.962986 5.834212 4.872543 2.128780 43 H 2.452067 6.813020 11.085880 6.081371 6.625268 44 H 7.964925 5.993523 6.593762 4.684188 3.127184 45 H 4.426235 8.702366 12.637891 6.989919 8.068095 46 H 4.902429 7.426671 10.096271 3.918306 6.106863 47 H 6.777035 10.865239 14.498736 8.468167 9.793172 48 H 7.115846 9.893677 12.363061 6.196885 8.273842 6 7 8 9 10 6 N 0.000000 7 N 5.222165 0.000000 8 N 7.045433 2.254052 0.000000 9 N 7.614041 10.948224 13.037607 0.000000 10 C 3.211172 2.970048 4.411941 10.369614 0.000000 11 C 2.487609 4.469308 5.834285 10.044808 1.555688 12 C 3.585216 2.427221 3.601506 10.448559 1.547711 13 C 4.646850 3.294700 4.151214 11.794303 1.531806 14 C 2.991464 5.401999 6.896469 10.059931 2.546358 15 C 1.295877 4.945411 6.474271 8.868522 2.534083 16 C 5.513261 4.081166 4.240587 12.907210 2.561823 17 C 5.450216 3.622754 4.529297 12.158609 2.550989 18 C 1.380509 6.094816 7.847016 6.862773 4.403306 19 C 6.838962 4.972048 4.700811 14.197978 3.854756 20 C 6.787431 4.591442 4.964143 13.509648 3.842115 21 C 6.096284 2.198837 1.322343 12.504454 3.526219 22 C 2.315515 6.490864 7.942864 7.762790 4.759167 23 C 7.360808 5.159695 5.023817 14.444487 4.321016 24 C 2.460051 6.868793 8.783393 5.387891 5.523943 25 C 6.529262 1.322059 1.355390 12.099832 4.072634 26 C 3.739301 8.067785 9.894903 4.831470 6.813226 27 C 2.840585 6.688770 8.785074 4.832954 5.583540 28 C 4.877217 8.958163 10.874055 3.508884 7.918055 29 C 4.224866 7.734629 9.871468 3.509408 6.884136 30 C 5.070127 8.808442 10.862629 2.596039 7.947814 31 C 6.474221 9.967009 12.046867 1.157933 9.277721 32 H 3.328486 4.934665 5.913890 10.940373 2.141026 33 H 3.027412 2.720303 4.205268 9.475250 2.159023 34 H 3.988767 3.302257 3.914687 11.054391 2.200530 35 H 2.748232 5.334691 7.093139 9.266133 2.808907 36 H 4.030970 5.489900 6.788129 11.020496 2.767863 37 H 3.216065 6.408552 7.849263 10.085543 3.494190 38 H 3.795485 2.055779 4.154211 9.732370 1.936621 39 H 5.212400 3.581205 4.912564 11.444794 2.723619 40 H 7.581810 5.774834 5.181043 15.048135 4.715458 41 H 7.524159 5.207272 5.610413 13.910149 4.717704 42 H 6.394907 3.226222 2.154566 13.060006 3.916223 43 H 3.358237 7.321102 8.669673 7.726140 5.769652 44 H 7.263472 2.101868 2.150597 12.349465 4.910896 45 H 4.092023 8.461258 10.130260 5.636019 7.099436 46 H 2.467204 5.921834 8.080642 5.652868 4.798526 47 H 5.842342 9.916142 11.769771 3.487704 8.899973 48 H 4.860255 7.881178 10.081305 3.488091 7.217785 11 12 13 14 15 11 C 0.000000 12 C 2.543395 0.000000 13 C 2.520869 2.530363 0.000000 14 C 1.530741 3.901540 3.062204 0.000000 15 C 1.507383 2.886792 3.860662 2.489367 0.000000 16 C 3.168256 3.064635 1.393493 3.847003 4.492614 17 C 3.546597 3.661975 1.395461 3.582227 4.887801 18 C 3.670590 4.418239 5.878873 4.269226 2.216249 19 C 4.441681 4.372788 2.449508 4.860368 5.827717 20 C 4.721128 4.817432 2.436658 4.643235 6.143563 21 C 4.797862 2.528264 3.431180 6.003718 5.391091 22 C 3.914188 4.501273 6.160119 4.777146 2.434857 23 C 5.056297 5.075262 2.789210 5.165800 6.511439 24 C 4.938952 5.563772 7.017532 5.310689 3.584805 25 C 5.598202 3.473261 4.010747 6.515429 6.178961 26 C 6.158715 6.710649 8.315321 6.567656 4.720251 27 C 5.222331 5.812293 7.020948 5.361547 4.125837 28 C 7.353197 7.848644 9.419953 7.641178 5.971035 29 C 6.585551 7.093357 8.294833 6.628189 5.511512 30 C 7.535518 8.014618 9.410293 7.666523 6.300528 31 C 8.919402 9.352139 10.718731 8.978426 7.720762 32 H 1.095127 2.809145 2.640981 2.159846 2.117401 33 H 2.859077 1.092781 3.454933 4.186537 2.640137 34 H 2.721238 1.089930 2.898099 4.204009 3.028081 35 H 2.159654 4.168634 3.514240 1.090446 2.735109 36 H 2.170109 4.239961 2.693451 1.092373 3.443212 37 H 2.162448 4.697366 4.011359 1.092032 2.723081 38 H 3.226891 2.447998 2.688624 3.763436 3.749342 39 H 3.731379 3.917776 2.132991 3.571886 4.906908 40 H 5.160552 5.044326 3.426020 5.653638 6.478207 41 H 5.601747 5.737208 3.423532 5.338213 6.998021 42 H 4.941449 2.861272 3.751269 6.230922 5.524757 43 H 4.949147 5.359083 7.156572 5.826112 3.494499 44 H 6.457872 4.456315 4.798142 7.242504 7.037307 45 H 6.334256 6.883193 8.582560 6.862087 4.839552 46 H 4.576303 5.201200 6.168507 4.618852 3.724508 47 H 8.291068 8.757972 10.408376 8.610332 6.866665 48 H 7.056888 7.529371 8.545652 6.968536 6.149175 16 17 18 19 20 16 C 0.000000 17 C 2.373087 0.000000 18 C 6.631518 6.767326 0.000000 19 C 1.383832 2.789410 7.989047 0.000000 20 C 2.755843 1.392028 8.106465 2.427815 0.000000 21 C 3.399548 4.188192 6.862600 4.127607 4.808117 22 C 6.648339 7.246043 1.368299 8.003632 8.519613 23 C 2.362499 2.386245 8.615941 1.386727 1.385422 24 C 7.907597 7.745391 1.475053 9.255337 9.116630 25 C 4.531856 4.157767 7.379776 5.129251 4.790331 26 C 9.122826 9.106314 2.508230 10.484589 10.473328 27 C 8.094569 7.514552 2.483811 9.391609 8.887429 28 C 10.318196 10.100171 3.778987 11.671555 11.478778 29 C 9.417765 8.685822 3.763243 10.696560 10.046188 30 C 10.449881 9.912121 4.266758 11.767444 11.285338 31 C 11.803774 11.137764 5.704848 13.105983 12.499755 32 H 2.765235 3.841920 4.315324 3.983812 4.806265 33 H 4.122826 4.471247 3.651865 5.449176 5.722982 34 H 2.942442 4.211384 4.670905 4.230845 5.211459 35 H 4.558210 3.777765 4.067697 5.575631 4.938694 36 H 3.390394 2.954820 5.334455 4.165604 3.801817 37 H 4.579526 4.587081 4.291657 5.536891 5.538740 38 H 3.964232 2.856771 4.914653 5.015084 4.170675 39 H 3.354520 1.083656 6.547174 3.873024 2.148861 40 H 2.153663 3.872020 8.653306 1.082655 3.413037 41 H 3.838864 2.167470 8.870138 3.400136 1.083191 42 H 3.332116 4.695228 7.086465 3.994951 5.206573 43 H 7.563410 8.280957 2.213268 8.910036 9.542819 44 H 5.406230 4.677447 8.121594 5.875923 5.193423 45 H 9.246873 9.498341 2.735529 10.611676 10.839951 46 H 7.324753 6.548546 2.671916 8.577105 7.910666 47 H 11.254843 11.133980 4.655673 12.617016 12.511186 48 H 9.756671 8.769403 4.633400 10.979998 10.095149 21 22 23 24 25 21 C 0.000000 22 C 6.831150 0.000000 23 C 4.757858 8.823315 0.000000 24 C 7.924887 2.537094 9.767267 0.000000 25 C 2.090772 7.698508 5.219572 8.155572 0.000000 26 C 9.009615 3.024030 11.071063 1.401177 9.321822 27 C 8.087310 3.766333 9.712269 1.400713 7.969323 28 C 10.084064 4.405727 12.173537 2.421789 10.193747 29 C 9.266765 4.947889 10.947028 2.421644 8.968950 30 C 10.199533 5.203956 12.116971 2.791852 10.032774 31 C 11.460977 6.617896 13.394079 4.229958 11.150505 32 H 4.770743 4.231337 4.834850 5.697051 5.925147 33 H 3.246771 3.813520 6.102675 4.681497 3.888171 34 H 2.643485 4.435903 5.189863 5.960610 4.134364 35 H 6.320446 4.866924 5.701788 4.858486 6.509535 36 H 5.986470 5.798919 4.307504 6.372980 6.460488 37 H 6.876040 4.679946 5.932595 5.331875 7.535509 38 H 3.771608 5.620318 5.061288 5.617474 3.252690 39 H 4.684266 7.216520 3.372771 7.354057 4.244382 40 H 4.578320 8.519591 2.162821 9.983477 5.826324 41 H 5.646077 9.387813 2.141177 9.782096 5.306554 42 H 1.081178 6.853676 4.882407 8.263148 3.151686 43 H 7.550226 1.079872 9.793410 2.941857 8.483939 44 H 3.134985 8.548972 5.753173 8.768822 1.080451 45 H 9.156553 2.728803 11.316231 2.161695 9.690842 46 H 7.440613 4.029280 8.800726 2.146220 7.206255 47 H 10.959595 5.070324 13.168553 3.406345 11.131495 48 H 9.594597 5.890040 11.098840 3.406452 9.071178 26 27 28 29 30 26 C 0.000000 27 C 2.416383 0.000000 28 C 1.385771 2.791278 0.000000 29 C 2.790438 1.386813 2.428044 0.000000 30 C 2.407517 2.408020 1.400094 1.399082 0.000000 31 C 3.721772 3.722895 2.455601 2.455624 1.438107 32 H 6.806187 6.150475 8.075829 7.529434 8.390958 33 H 5.784001 4.955843 6.881405 6.199523 7.059132 34 H 6.992688 6.425688 8.223867 7.746439 8.555075 35 H 6.178451 4.656495 7.118178 5.839471 6.972076 36 H 7.649012 6.344771 8.705560 7.579642 8.674490 37 H 6.462361 5.534727 7.555590 6.775221 7.691065 38 H 6.957064 5.257906 7.818068 6.346742 7.551846 39 H 8.744914 6.944136 9.630839 8.023465 9.309777 40 H 11.154485 10.226551 12.389842 11.558329 12.574056 41 H 11.163237 9.422798 12.095145 10.502660 11.794361 42 H 9.278065 8.587378 10.432373 9.821713 10.678455 43 H 2.917807 4.303753 4.248521 5.302221 5.278020 44 H 9.941668 8.438526 10.712649 9.328949 10.431613 45 H 1.084585 3.403792 2.134231 3.874893 3.386334 46 H 3.394079 1.083604 3.874795 2.149139 3.394984 47 H 2.149517 3.875359 1.084118 3.408592 2.156378 48 H 3.874618 2.150693 3.408487 1.084211 2.154975 31 32 33 34 35 31 C 0.000000 32 H 9.800186 0.000000 33 H 8.384273 3.332479 0.000000 34 H 9.933460 2.565005 1.782786 0.000000 35 H 8.220669 3.061696 4.261912 4.696762 0.000000 36 H 9.958712 2.504167 4.745245 4.524663 1.777711 37 H 9.003677 2.488935 4.907377 4.832246 1.774825 38 H 8.731677 4.038558 2.563295 3.505523 3.446766 39 H 10.466707 4.295148 4.513218 4.671190 3.443790 40 H 13.939084 4.519892 6.127570 4.697153 6.462696 41 H 12.944770 5.779918 6.577928 6.219188 5.489337 42 H 11.986728 4.679062 3.638114 2.535645 6.706347 43 H 6.620321 5.167854 4.628963 5.197767 5.929497 44 H 11.461027 6.865201 4.777559 5.186107 7.123811 45 H 4.587660 6.827244 5.991992 6.998754 6.634087 46 H 4.601846 5.588614 4.449684 5.924364 3.815757 47 H 2.673548 8.952079 7.777851 9.065160 8.133028 48 H 2.673103 8.065328 6.683690 8.285690 6.068083 36 37 38 39 40 36 H 0.000000 37 H 1.774228 0.000000 38 H 3.959070 4.798862 0.000000 39 H 3.084788 4.626153 2.395784 0.000000 40 H 4.987356 6.207793 5.990304 4.955613 0.000000 41 H 4.456314 6.226687 4.730843 2.502869 4.297054 42 H 6.208357 6.992566 4.582453 5.348453 4.208399 43 H 6.843609 5.657487 6.598436 8.271475 9.359660 44 H 7.146510 8.296512 3.770174 4.606191 6.601511 45 H 7.949625 6.661948 7.479031 9.249062 11.193717 46 H 5.527225 4.944385 4.334718 5.921451 9.463707 47 H 9.686401 8.461383 8.853125 10.690765 13.298199 48 H 7.834353 7.198830 6.437754 8.001759 11.898371 41 42 43 44 45 41 H 0.000000 42 H 6.130522 0.000000 43 H 10.429952 7.504151 0.000000 44 H 5.510402 4.167953 9.337692 0.000000 45 H 11.601271 9.303033 2.269720 10.389985 0.000000 46 H 8.400448 8.008124 4.772253 7.644021 4.294738 47 H 13.148487 11.261118 4.705563 11.660800 2.462134 48 H 10.447203 10.240325 6.321958 9.316430 4.959040 46 47 48 46 H 0.000000 47 H 4.958894 0.000000 48 H 2.485760 4.300887 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2893851 0.0618057 0.0598614 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3108.1299028762 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : TetraHydroFuran, Eps= 7.425700 Eps(inf)= 1.974025 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-44069.chk" B after Tr= 0.000001 0.000001 0.000000 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= 41270043. Iteration 1 A*A^-1 deviation from unit magnitude is 4.00D-15 for 3678. Iteration 1 A*A^-1 deviation from orthogonality is 3.55D-15 for 3493 808. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 749. Iteration 1 A^-1*A deviation from orthogonality is 2.12D-15 for 2627 2171. Error on total polarization charges = 0.00945 SCF Done: E(RM062X) = -1794.88001253 A.U. after 4 cycles NFock= 4 Conv=0.69D-08 -V/T= 2.0070 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000551 -0.000002950 -0.000001845 2 9 0.000000368 -0.000002438 -0.000000386 3 9 -0.000000199 0.000001259 0.000000037 4 8 -0.000000215 0.000001431 0.000000629 5 7 -0.000000236 -0.000001196 0.000002975 6 7 -0.000000029 -0.000000072 -0.000001414 7 7 -0.000000272 0.000000161 0.000003804 8 7 -0.000000158 -0.000001395 0.000005000 9 7 -0.000000396 0.000002687 -0.000000359 10 6 -0.000000033 0.000000003 0.000000096 11 6 0.000000096 -0.000000358 -0.000001630 12 6 0.000000211 -0.000001430 0.000001364 13 6 -0.000000106 0.000000318 0.000000168 14 6 0.000000037 0.000000996 -0.000002815 15 6 0.000000395 -0.000001284 -0.000001771 16 6 0.000000213 -0.000000836 -0.000000317 17 6 -0.000000259 0.000001913 0.000000449 18 6 0.000000216 -0.000001051 -0.000001385 19 6 0.000000062 -0.000000628 -0.000000220 20 6 -0.000000269 0.000002266 0.000000334 21 6 0.000000177 -0.000001876 0.000003643 22 6 0.000000479 -0.000002963 -0.000001705 23 6 -0.000000154 0.000000940 0.000000202 24 6 0.000000116 -0.000000285 -0.000001240 25 6 -0.000000305 0.000000249 0.000005050 26 6 0.000000318 -0.000001112 -0.000001523 27 6 -0.000000132 0.000001342 -0.000000802 28 6 0.000000118 -0.000000297 -0.000001368 29 6 -0.000000202 0.000002066 -0.000000487 30 6 -0.000000121 0.000001248 -0.000000788 31 6 -0.000000215 0.000002182 -0.000000552 32 1 0.000000323 -0.000001395 -0.000002016 33 1 0.000000110 -0.000001429 0.000001601 34 1 0.000000281 -0.000002603 0.000000869 35 1 -0.000000135 0.000001998 -0.000002382 36 1 -0.000000025 0.000001480 -0.000002838 37 1 0.000000162 0.000000651 -0.000004047 38 1 -0.000000346 0.000001553 0.000001768 39 1 -0.000000441 0.000002919 0.000000602 40 1 0.000000256 -0.000001618 -0.000000412 41 1 -0.000000521 0.000003476 0.000000552 42 1 0.000000234 -0.000003155 0.000003091 43 1 0.000000617 -0.000003756 -0.000001804 44 1 -0.000000512 0.000001040 0.000005957 45 1 0.000000437 -0.000002343 -0.000001965 46 1 -0.000000246 0.000001918 -0.000000486 47 1 0.000000212 -0.000000962 -0.000001558 48 1 -0.000000462 0.000003336 -0.000000075 ------------------------------------------------------------------- Cartesian Forces: Max 0.000005957 RMS 0.000001631 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000281 RMS 0.000000057 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 31 DE= 2.00D-11 DEPred=-1.93D-11 R=-1.04D+00 Trust test=-1.04D+00 RLast= 1.28D-04 DXMaxT set to 5.00D-02 ITU= -1 -1 -1 0 -1 0 0 -1 -1 0 -1 -1 0 0 0 0 0 -1 0 0 ITU= 0 0 0 -1 1 1 0 1 0 0 0 Eigenvalues --- 0.00116 0.00280 0.00406 0.00502 0.00551 Eigenvalues --- 0.00827 0.00923 0.01265 0.01461 0.01489 Eigenvalues --- 0.01553 0.01811 0.01926 0.02088 0.02106 Eigenvalues --- 0.02147 0.02155 0.02184 0.02189 0.02193 Eigenvalues --- 0.02199 0.02210 0.02213 0.02233 0.02239 Eigenvalues --- 0.02259 0.02273 0.02282 0.02305 0.02471 Eigenvalues --- 0.02499 0.02511 0.02789 0.02828 0.04030 Eigenvalues --- 0.04873 0.05148 0.05245 0.05632 0.05642 Eigenvalues --- 0.05721 0.05811 0.06483 0.06728 0.07081 Eigenvalues --- 0.07746 0.08291 0.08420 0.09243 0.12467 Eigenvalues --- 0.14428 0.14963 0.15900 0.15947 0.15998 Eigenvalues --- 0.16000 0.16000 0.16002 0.16006 0.16008 Eigenvalues --- 0.16025 0.16081 0.16132 0.16419 0.17269 Eigenvalues --- 0.17459 0.19492 0.20391 0.21080 0.22002 Eigenvalues --- 0.22482 0.22737 0.23459 0.23966 0.24109 Eigenvalues --- 0.24299 0.24496 0.24900 0.24993 0.25031 Eigenvalues --- 0.25285 0.25608 0.25972 0.26731 0.27543 Eigenvalues --- 0.28271 0.29092 0.29541 0.30550 0.31519 Eigenvalues --- 0.32649 0.33150 0.33842 0.34113 0.34527 Eigenvalues --- 0.34563 0.34581 0.34628 0.34927 0.35110 Eigenvalues --- 0.35472 0.35499 0.35510 0.35589 0.35636 Eigenvalues --- 0.35662 0.35744 0.35920 0.36115 0.36296 Eigenvalues --- 0.37066 0.39595 0.40294 0.41934 0.42585 Eigenvalues --- 0.43000 0.43418 0.44374 0.45908 0.46274 Eigenvalues --- 0.46752 0.46943 0.47320 0.47501 0.47683 Eigenvalues --- 0.48122 0.49433 0.49796 0.50530 0.52513 Eigenvalues --- 0.53118 0.53379 0.54803 0.56824 0.60846 Eigenvalues --- 0.64510 0.66121 1.29887 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 31 30 29 28 27 26 25 24 23 22 RFO step: Lambda=-7.27411723D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. 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: 0.40694 0.59306 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00002299 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29779 0.00000 0.00000 -0.00000 0.00000 3.29779 R2 3.24217 -0.00000 -0.00000 0.00000 -0.00000 3.24217 R3 2.55464 0.00000 0.00000 -0.00000 0.00000 2.55464 R4 2.53213 0.00000 0.00000 0.00000 0.00000 2.53213 R5 2.65871 0.00000 -0.00000 0.00000 -0.00000 2.65871 R6 1.83934 0.00000 0.00000 0.00000 0.00000 1.83934 R7 2.54915 -0.00000 -0.00000 0.00000 -0.00000 2.54915 R8 2.74124 0.00000 0.00000 0.00000 0.00000 2.74124 R9 2.53557 -0.00000 -0.00000 -0.00000 -0.00000 2.53557 R10 2.44885 -0.00000 -0.00000 -0.00000 -0.00000 2.44885 R11 2.60878 0.00000 0.00000 0.00000 0.00000 2.60878 R12 2.49833 0.00000 0.00000 -0.00000 -0.00000 2.49833 R13 2.49887 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0.00000 -0.00000 0.00000 -0.00000 3.14013 D98 -0.00087 0.00000 -0.00000 0.00000 -0.00000 -0.00087 D99 -0.00175 0.00000 0.00000 0.00000 0.00000 -0.00175 D100 3.14044 0.00000 0.00000 -0.00000 0.00000 3.14044 D101 -3.13318 -0.00000 -0.00000 -0.00000 -0.00000 -3.13318 D102 0.02184 -0.00000 -0.00000 -0.00000 -0.00000 0.02184 D103 0.00828 0.00000 -0.00000 -0.00000 -0.00000 0.00828 D104 -3.11988 -0.00000 -0.00000 0.00000 -0.00000 -3.11989 D105 3.13486 0.00000 0.00000 0.00000 0.00000 3.13486 D106 -0.00404 0.00000 0.00000 0.00000 0.00000 -0.00403 D107 -0.00661 0.00000 0.00000 0.00000 0.00000 -0.00661 D108 3.13769 -0.00000 0.00000 -0.00000 0.00000 3.13769 D109 -0.00445 -0.00000 0.00000 0.00000 0.00000 -0.00445 D110 -3.13934 -0.00000 -0.00000 0.00000 -0.00000 -3.13934 D111 3.12388 -0.00000 0.00000 -0.00000 0.00000 3.12388 D112 -0.01101 0.00000 0.00000 0.00000 0.00000 -0.01101 D113 0.00115 -0.00000 -0.00000 0.00000 -0.00000 0.00115 D114 -3.13882 -0.00000 -0.00000 -0.00000 -0.00000 -3.13882 D115 3.14000 0.00000 -0.00000 0.00000 -0.00000 3.14000 D116 0.00003 0.00000 -0.00000 0.00000 -0.00000 0.00003 D117 -0.00112 0.00000 0.00000 0.00000 0.00000 -0.00112 D118 -3.13950 0.00000 -0.00000 -0.00000 -0.00000 -3.13950 D119 3.13380 0.00000 0.00000 -0.00000 0.00000 3.13381 D120 -0.00457 0.00000 0.00000 -0.00000 0.00000 -0.00457 D121 0.00277 0.00000 -0.00000 -0.00000 -0.00000 0.00277 D122 3.14114 0.00000 0.00000 -0.00000 0.00000 3.14114 D123 -3.14044 0.00000 -0.00000 0.00000 -0.00000 -3.14044 D124 -0.00206 0.00000 0.00000 0.00000 0.00000 -0.00206 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=-2.797537D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.754062 -1.556167 2.612421 2 9 0 -3.553494 -0.916306 1.743573 3 9 0 -6.941345 -0.984596 -1.483159 4 8 0 -0.784396 0.301690 -1.226886 5 7 0 -2.197463 2.004085 0.781212 6 7 0 1.567654 -1.039569 0.239326 7 7 0 -1.989657 2.741063 -0.329351 8 7 0 -3.821788 3.467821 0.764208 9 7 0 8.692210 0.789820 -1.727312 10 6 0 -1.505906 -0.181840 -0.120059 11 6 0 -0.868396 -1.541093 0.287587 12 6 0 -1.382542 0.832740 1.042188 13 6 0 -2.976643 -0.398240 -0.489565 14 6 0 -0.781967 -2.492241 -0.908664 15 6 0 0.496940 -1.353673 0.898270 16 6 0 -3.934257 -0.760055 0.455892 17 6 0 -3.422268 -0.242403 -1.802746 18 6 0 2.666613 -0.934887 1.068263 19 6 0 -5.270400 -0.963002 0.158364 20 6 0 -4.754786 -0.437310 -2.155092 21 6 0 -3.298923 2.440010 1.411360 22 6 0 2.412608 -1.177130 2.390776 23 6 0 -5.654076 -0.794280 -1.163505 24 6 0 3.971117 -0.574313 0.481716 25 6 0 -2.987392 3.607760 -0.294698 26 6 0 5.155681 -0.667643 1.224276 27 6 0 4.030133 -0.128842 -0.844960 28 6 0 6.372305 -0.315657 0.661878 29 6 0 5.242496 0.224138 -1.418399 30 6 0 6.417054 0.132574 -0.663773 31 6 0 7.677345 0.496657 -1.253062 32 1 0 -1.521975 -1.972919 1.052873 33 1 0 -0.337296 1.141080 1.123169 34 1 0 -1.711320 0.407163 1.990204 35 1 0 -0.120405 -2.072939 -1.667343 36 1 0 -1.770858 -2.649584 -1.345258 37 1 0 -0.384180 -3.457693 -0.588974 38 1 0 -1.022318 1.238081 -1.344994 39 1 0 -2.696939 0.030364 -2.560245 40 1 0 -5.980193 -1.239391 0.927743 41 1 0 -5.097978 -0.317327 -3.175447 42 1 0 -3.666307 1.987495 2.321968 43 1 0 3.091405 -1.146330 3.230067 44 1 0 -3.109528 4.364480 -1.056165 45 1 0 5.133585 -1.029451 2.246495 46 1 0 3.112420 -0.061468 -1.417201 47 1 0 7.287276 -0.391009 1.238474 48 1 0 5.285691 0.571155 -2.444667 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.440648 0.000000 3 F 8.736118 4.679102 0.000000 4 O 4.534177 4.239699 6.295096 0.000000 5 N 4.973954 3.360601 6.046819 2.987870 0.000000 6 N 2.561325 5.338924 8.681765 3.079106 4.871712 7 N 5.886273 4.485415 6.303256 2.865094 1.348952 8 N 7.042354 4.500190 5.882713 4.818152 2.186606 9 N 9.346182 12.841930 15.735826 9.502355 11.240645 10 C 3.802982 2.864468 5.660959 1.406928 2.463495 11 C 2.835039 3.117692 6.350271 2.386742 3.818164 12 C 3.568976 2.874741 6.370273 2.405928 1.450604 13 C 4.988112 2.363907 4.129154 2.416504 2.827218 14 C 3.953942 4.147203 6.367180 2.811996 5.007620 15 C 1.745116 4.160750 7.818920 2.983008 4.306744 16 C 5.221565 1.351856 3.585097 3.725677 3.280664 17 C 6.217829 3.612166 3.610664 2.754273 3.636440 18 C 2.535402 6.256686 9.941081 4.325077 5.690271 19 C 6.532104 2.337270 2.342461 4.862365 4.316768 20 C 7.370782 4.107569 2.352033 4.143873 4.595889 21 C 5.817101 3.382311 5.776972 4.225588 1.341764 22 C 1.715684 6.006769 10.126248 5.049280 5.827828 23 C 7.476786 3.588654 1.339948 4.991889 4.853963 24 C 3.981631 7.637344 11.095536 5.128509 6.692474 25 C 7.008278 4.994216 6.175429 4.080719 2.086467 26 C 4.700071 8.728186 12.400352 6.498640 7.836017 27 C 4.972261 8.051832 11.023291 4.848805 6.780617 28 C 6.075207 10.002616 13.501924 7.427443 8.878984 29 C 6.289915 9.416375 12.243824 6.030433 7.959868 30 C 6.756831 10.310543 13.430052 7.225412 8.933109 31 C 8.190719 11.709313 14.695345 8.464027 10.194235 32 H 2.790379 2.391770 6.064471 3.303812 4.043098 33 H 3.268650 3.868031 7.411134 2.535198 2.078926 34 H 3.212464 2.281667 6.430740 3.349624 2.061105 35 H 4.398650 4.975766 6.909678 2.504745 5.189578 36 H 4.820166 3.965213 5.433704 3.114022 5.134248 37 H 3.893627 4.684440 7.064856 3.834067 5.915778 38 H 5.159892 4.537343 6.324103 0.973337 2.547250 39 H 6.417395 4.489178 4.495025 2.347186 3.912849 40 H 6.949006 2.580471 2.607907 5.832124 4.985043 41 H 8.323491 5.190468 2.589806 4.773579 5.427439 42 H 5.672880 2.962993 5.834226 4.872547 2.128780 43 H 2.452066 6.813022 11.085881 6.081368 6.625265 44 H 7.964917 5.993524 6.593767 4.684191 3.127184 45 H 4.426235 8.702360 12.637891 6.989908 8.068064 46 H 4.902431 7.426685 10.096272 3.918326 6.106913 47 H 6.777035 10.865236 14.498734 8.468159 9.793152 48 H 7.115848 9.893689 12.363061 6.196899 8.273885 6 7 8 9 10 6 N 0.000000 7 N 5.222168 0.000000 8 N 7.045435 2.254052 0.000000 9 N 7.614041 10.948238 13.037619 0.000000 10 C 3.211173 2.970048 4.411945 10.369617 0.000000 11 C 2.487609 4.469307 5.834288 10.044808 1.555688 12 C 3.585218 2.427222 3.601506 10.448569 1.547711 13 C 4.646850 3.294698 4.151222 11.794304 1.531806 14 C 2.991464 5.402000 6.896474 10.059927 2.546358 15 C 1.295877 4.945410 6.474272 8.868522 2.534083 16 C 5.513262 4.081164 4.240594 12.907213 2.561823 17 C 5.450216 3.622753 4.529308 12.158607 2.550989 18 C 1.380509 6.094817 7.847015 6.862774 4.403306 19 C 6.838962 4.972046 4.700821 14.197980 3.854756 20 C 6.787430 4.591441 4.964156 13.509646 3.842115 21 C 6.096286 2.198837 1.322343 12.504465 3.526223 22 C 2.315515 6.490861 7.942858 7.762792 4.759165 23 C 7.360808 5.159694 5.023830 14.444486 4.321016 24 C 2.460051 6.868798 8.783395 5.387891 5.523944 25 C 6.529265 1.322059 1.355390 12.099846 4.072636 26 C 3.739304 8.067769 9.894882 4.831470 6.813222 27 C 2.840581 6.688803 8.785105 4.832954 5.583549 28 C 4.877219 8.958152 10.874039 3.508884 7.918052 29 C 4.224863 7.734661 9.871500 3.509408 6.884144 30 C 5.070127 8.808453 10.862637 2.596039 7.947816 31 C 6.474220 9.967022 12.046877 1.157933 9.277723 32 H 3.328485 4.934663 5.913892 10.940372 2.141026 33 H 3.027415 2.720305 4.205266 9.475262 2.159023 34 H 3.988770 3.302257 3.914687 11.054401 2.200530 35 H 2.748232 5.334692 7.093144 9.266129 2.808907 36 H 4.030970 5.489901 6.788137 11.020492 2.767864 37 H 3.216063 6.408553 7.849268 10.085536 3.494190 38 H 3.795486 2.055780 4.154216 9.732376 1.936621 39 H 5.212399 3.581205 4.912574 11.444791 2.723618 40 H 7.581810 5.774832 5.181052 15.048137 4.715458 41 H 7.524158 5.207271 5.610426 13.910145 4.717704 42 H 6.394909 3.226222 2.154566 13.060016 3.916228 43 H 3.358237 7.321099 8.669666 7.726144 5.769650 44 H 7.263475 2.101868 2.150597 12.349480 4.910898 45 H 4.092028 8.461226 10.130220 5.636018 7.099427 46 H 2.467197 5.921891 8.080697 5.652868 4.798542 47 H 5.842345 9.916120 11.769741 3.487704 8.899967 48 H 4.860251 7.881228 10.081356 3.488091 7.217797 11 12 13 14 15 11 C 0.000000 12 C 2.543394 0.000000 13 C 2.520869 2.530363 0.000000 14 C 1.530741 3.901540 3.062203 0.000000 15 C 1.507383 2.886792 3.860662 2.489367 0.000000 16 C 3.168256 3.064635 1.393493 3.847001 4.492614 17 C 3.546597 3.661975 1.395461 3.582226 4.887800 18 C 3.670590 4.418240 5.878873 4.269226 2.216249 19 C 4.441680 4.372788 2.449508 4.860366 5.827718 20 C 4.721127 4.817433 2.436658 4.643234 6.143563 21 C 4.797865 2.528264 3.431187 6.003722 5.391091 22 C 3.914188 4.501271 6.160119 4.777147 2.434857 23 C 5.056296 5.075262 2.789210 5.165798 6.511439 24 C 4.938952 5.563775 7.017532 5.310689 3.584805 25 C 5.598204 3.473261 4.010751 6.515433 6.178961 26 C 6.158718 6.710639 8.315318 6.567667 4.720253 27 C 5.222328 5.812316 7.020953 5.361531 4.125835 28 C 7.353200 7.848637 9.419950 7.641186 5.971036 29 C 6.585548 7.093378 8.294838 6.628175 5.511510 30 C 7.535518 8.014626 9.410295 7.666520 6.300528 31 C 8.919401 9.352148 10.718732 8.978423 7.720762 32 H 1.095127 2.809142 2.640982 2.159846 2.117401 33 H 2.859076 1.092781 3.454934 4.186538 2.640136 34 H 2.721237 1.089930 2.898098 4.204008 3.028081 35 H 2.159654 4.168635 3.514238 1.090446 2.735110 36 H 2.170109 4.239961 2.693450 1.092373 3.443212 37 H 2.162448 4.697365 4.011359 1.092032 2.723081 38 H 3.226891 2.447999 2.688623 3.763437 3.749342 39 H 3.731380 3.917776 2.132991 3.571887 4.906908 40 H 5.160551 5.044326 3.426020 5.653635 6.478208 41 H 5.601747 5.737209 3.423532 5.338212 6.998020 42 H 4.941452 2.861272 3.751278 6.230926 5.524757 43 H 4.949147 5.359081 7.156571 5.826112 3.494499 44 H 6.457874 4.456315 4.798145 7.242508 7.037308 45 H 6.334262 6.883170 8.582555 6.862109 4.839557 46 H 4.576297 5.201239 6.168517 4.618822 3.724504 47 H 8.291071 8.757958 10.408371 8.610345 6.866667 48 H 7.056883 7.529403 8.545660 6.968513 6.149172 16 17 18 19 20 16 C 0.000000 17 C 2.373087 0.000000 18 C 6.631519 6.767326 0.000000 19 C 1.383832 2.789410 7.989048 0.000000 20 C 2.755843 1.392028 8.106464 2.427815 0.000000 21 C 3.399556 4.188201 6.862599 4.127616 4.808127 22 C 6.648340 7.246042 1.368299 8.003633 8.519612 23 C 2.362499 2.386245 8.615941 1.386727 1.385422 24 C 7.907598 7.745390 1.475053 9.255338 9.116629 25 C 4.531859 4.157773 7.379775 5.129255 4.790338 26 C 9.122824 9.106311 2.508230 10.484588 10.473326 27 C 8.094575 7.514554 2.483811 9.391613 8.887430 28 C 10.318194 10.100168 3.778987 11.671554 11.478775 29 C 9.417770 8.685823 3.763243 10.696564 10.046188 30 C 10.449883 9.912120 4.266758 11.767446 11.285336 31 C 11.803776 11.137763 5.704849 13.105984 12.499753 32 H 2.765235 3.841921 4.315324 3.983813 4.806267 33 H 4.122826 4.471247 3.651866 5.449176 5.722982 34 H 2.942441 4.211383 4.670907 4.230844 5.211459 35 H 4.558208 3.777763 4.067698 5.575627 4.938691 36 H 3.390391 2.954821 5.334456 4.165601 3.801817 37 H 4.579524 4.587081 4.291658 5.536890 5.538740 38 H 3.964231 2.856769 4.914653 5.015083 4.170673 39 H 3.354519 1.083656 6.547172 3.873024 2.148861 40 H 2.153663 3.872020 8.653307 1.082655 3.413038 41 H 3.838864 2.167470 8.870137 3.400136 1.083191 42 H 3.332126 4.695238 7.086464 3.994963 5.206585 43 H 7.563411 8.280956 2.213268 8.910037 9.542818 44 H 5.406232 4.677452 8.121594 5.875926 5.193429 45 H 9.246869 9.498338 2.735530 10.611674 10.839949 46 H 7.324763 6.548551 2.671916 8.577111 7.910668 47 H 11.254839 11.133976 4.655673 12.617014 12.511182 48 H 9.756679 8.769406 4.633401 10.980003 10.095149 21 22 23 24 25 21 C 0.000000 22 C 6.831145 0.000000 23 C 4.757869 8.823315 0.000000 24 C 7.924889 2.537095 9.767266 0.000000 25 C 2.090772 7.698503 5.219577 8.155575 0.000000 26 C 9.009597 3.024028 11.071061 1.401177 9.321803 27 C 8.087338 3.766336 9.712270 1.400713 7.969356 28 C 10.084050 4.405726 12.173535 2.421789 10.193732 29 C 9.266794 4.947892 10.947029 2.421645 8.968984 30 C 10.199541 5.203958 12.116971 2.791852 10.032783 31 C 11.460986 6.617898 13.394078 4.229959 11.150517 32 H 4.770744 4.231337 4.834851 5.697051 5.925148 33 H 3.246769 3.813516 6.102676 4.681502 3.888170 34 H 2.643484 4.435902 5.189863 5.960615 4.134363 35 H 6.320450 4.866925 5.701784 4.858486 6.509540 36 H 5.986475 5.798919 4.307501 6.372980 6.460494 37 H 6.876043 4.679948 5.932593 5.331874 7.535512 38 H 3.771611 5.620316 5.061286 5.617476 3.252694 39 H 4.684274 7.216518 3.372771 7.354055 4.244388 40 H 4.578328 8.519593 2.162821 9.983479 5.826327 41 H 5.646087 9.387812 2.141178 9.782094 5.306561 42 H 1.081178 6.853670 4.882420 8.263149 3.151686 43 H 7.550220 1.079872 9.793410 2.941859 8.483934 44 H 3.134985 8.548967 5.753178 8.768825 1.080451 45 H 9.156517 2.728798 11.316230 2.161696 9.690803 46 H 7.440663 4.029284 8.800729 2.146220 7.206313 47 H 10.959569 5.070322 13.168550 3.406345 11.131468 48 H 9.594642 5.890044 11.098842 3.406452 9.071232 26 27 28 29 30 26 C 0.000000 27 C 2.416383 0.000000 28 C 1.385770 2.791278 0.000000 29 C 2.790437 1.386813 2.428044 0.000000 30 C 2.407517 2.408020 1.400094 1.399081 0.000000 31 C 3.721772 3.722895 2.455602 2.455624 1.438107 32 H 6.806190 6.150472 8.075832 7.529431 8.390957 33 H 5.783987 4.955872 6.881396 6.199551 7.059142 34 H 6.992679 6.425709 8.223862 7.746459 8.555084 35 H 6.178463 4.656478 7.118187 5.839456 6.972073 36 H 7.649022 6.344757 8.705568 7.579629 8.674487 37 H 6.462377 5.534703 7.555602 6.775198 7.691060 38 H 6.957055 5.257925 7.818062 6.346760 7.551851 39 H 8.744910 6.944137 9.630835 8.023465 9.309775 40 H 11.154485 10.226555 12.389842 11.558333 12.574058 41 H 11.163235 9.422797 12.095142 10.502657 11.794358 42 H 9.278047 8.587403 10.432360 9.821738 10.678461 43 H 2.917803 4.303759 4.248519 5.302227 5.278023 44 H 9.941648 8.438561 10.712633 9.328985 10.431623 45 H 1.084585 3.403792 2.134231 3.874893 3.386334 46 H 3.394079 1.083604 3.874795 2.149139 3.394984 47 H 2.149517 3.875359 1.084118 3.408592 2.156378 48 H 3.874618 2.150693 3.408487 1.084211 2.154975 31 32 33 34 35 31 C 0.000000 32 H 9.800186 0.000000 33 H 8.384284 3.332476 0.000000 34 H 9.933469 2.565001 1.782786 0.000000 35 H 8.220666 3.061696 4.261914 4.696762 0.000000 36 H 9.958708 2.504167 4.745246 4.524661 1.777711 37 H 9.003670 2.488935 4.907377 4.832244 1.774825 38 H 8.731683 4.038558 2.563297 3.505524 3.446768 39 H 10.466705 4.295149 4.513218 4.671190 3.443789 40 H 13.939086 4.519892 6.127570 4.697153 6.462693 41 H 12.944767 5.779920 6.577928 6.219188 5.489334 42 H 11.986737 4.679064 3.638111 2.535644 6.706351 43 H 6.620325 5.167853 4.628959 5.197766 5.929499 44 H 11.461040 6.865201 4.777559 5.186107 7.123816 45 H 4.587660 6.827251 5.991962 6.998734 6.634109 46 H 4.601846 5.588607 4.449735 5.924398 3.815722 47 H 2.673548 8.952083 7.777833 9.065147 8.133043 48 H 2.673103 8.065322 6.683730 8.285719 6.068058 36 37 38 39 40 36 H 0.000000 37 H 1.774228 0.000000 38 H 3.959072 4.798863 0.000000 39 H 3.084791 4.626154 2.395782 0.000000 40 H 4.987352 6.207790 5.990303 4.955613 0.000000 41 H 4.456314 6.226687 4.730841 2.502869 4.297054 42 H 6.208363 6.992569 4.582456 5.348461 4.208412 43 H 6.843609 5.657488 6.598434 8.271472 9.359661 44 H 7.146516 8.296516 3.770177 4.606197 6.601513 45 H 7.949645 6.661980 7.479013 9.249057 11.193715 46 H 5.527198 4.944342 4.334754 5.921455 9.463713 47 H 9.686414 8.461404 8.853112 10.690760 13.298196 48 H 7.834331 7.198795 6.437782 8.001761 11.898376 41 42 43 44 45 41 H 0.000000 42 H 6.130535 0.000000 43 H 10.429950 7.504144 0.000000 44 H 5.510409 4.167953 9.337687 0.000000 45 H 11.601270 9.302997 2.269708 10.389946 0.000000 46 H 8.400447 8.008169 4.772261 7.644082 4.294738 47 H 13.148484 11.261092 4.705558 11.660770 2.462133 48 H 10.447201 10.240365 6.321966 9.316488 4.959040 46 47 48 46 H 0.000000 47 H 4.958894 0.000000 48 H 2.485760 4.300887 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2893849 0.0618056 0.0598615 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3108.1295699202 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : TetraHydroFuran, Eps= 7.425700 Eps(inf)= 1.974025 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-44069.chk" B after Tr= -0.000000 -0.000001 -0.000000 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= 41270043. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 760. Iteration 1 A*A^-1 deviation from orthogonality is 2.22D-15 for 3196 648. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 760. Iteration 1 A^-1*A deviation from orthogonality is 2.22D-15 for 2420 767. Error on total polarization charges = 0.00945 SCF Done: E(RM062X) = -1794.88001253 A.U. after 3 cycles NFock= 3 Conv=0.83D-08 -V/T= 2.0070 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000531 -0.000003184 -0.000001900 2 9 0.000000353 -0.000002423 -0.000000425 3 9 -0.000000164 0.000001261 0.000000066 4 8 -0.000000231 0.000001419 0.000000613 5 7 0.000000035 -0.000001140 0.000002859 6 7 0.000000229 -0.000000182 -0.000001378 7 7 -0.000000280 0.000000271 0.000003882 8 7 -0.000000196 -0.000001223 0.000004939 9 7 -0.000000377 0.000002748 -0.000000356 10 6 -0.000000005 0.000000016 0.000000133 11 6 0.000000151 -0.000000431 -0.000001640 12 6 0.000000107 -0.000001366 0.000001386 13 6 -0.000000040 0.000000345 0.000000122 14 6 0.000000039 0.000001020 -0.000002792 15 6 0.000000198 -0.000001084 -0.000001611 16 6 0.000000115 -0.000000888 -0.000000140 17 6 -0.000000296 0.000001917 0.000000370 18 6 0.000000301 -0.000001117 -0.000001477 19 6 0.000000107 -0.000000617 -0.000000187 20 6 -0.000000327 0.000002247 0.000000377 21 6 0.000000055 -0.000002019 0.000003659 22 6 0.000000509 -0.000002730 -0.000001831 23 6 -0.000000148 0.000000969 0.000000065 24 6 0.000000102 -0.000000315 -0.000001253 25 6 -0.000000299 0.000000060 0.000005000 26 6 0.000000100 -0.000001167 -0.000001621 27 6 -0.000000168 0.000001309 -0.000000568 28 6 0.000000122 -0.000000473 -0.000001104 29 6 -0.000000522 0.000002165 -0.000000592 30 6 -0.000000243 0.000001244 -0.000000722 31 6 0.000000126 0.000002201 -0.000000725 32 1 0.000000314 -0.000001416 -0.000002039 33 1 0.000000093 -0.000001429 0.000001565 34 1 0.000000292 -0.000002594 0.000000896 35 1 -0.000000118 0.000002014 -0.000002404 36 1 -0.000000033 0.000001487 -0.000002837 37 1 0.000000161 0.000000666 -0.000004046 38 1 -0.000000329 0.000001544 0.000001795 39 1 -0.000000430 0.000002901 0.000000598 40 1 0.000000243 -0.000001612 -0.000000411 41 1 -0.000000506 0.000003469 0.000000575 42 1 0.000000212 -0.000003163 0.000003173 43 1 0.000000605 -0.000003735 -0.000001803 44 1 -0.000000519 0.000001031 0.000005968 45 1 0.000000474 -0.000002414 -0.000002027 46 1 -0.000000205 0.000002003 -0.000000464 47 1 0.000000289 -0.000001023 -0.000001596 48 1 -0.000000424 0.000003439 -0.000000089 ------------------------------------------------------------------- Cartesian Forces: Max 0.000005968 RMS 0.000001635 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000399 RMS 0.000000080 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 32 DE= -2.27D-11 DEPred=-2.80D-11 R= 8.13D-01 Trust test= 8.13D-01 RLast= 7.70D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 -1 -1 0 -1 0 0 -1 -1 0 -1 -1 0 0 0 0 0 -1 0 ITU= 0 0 0 0 -1 1 1 0 1 0 0 0 Eigenvalues --- 0.00213 0.00262 0.00378 0.00519 0.00555 Eigenvalues --- 0.00870 0.00932 0.01238 0.01433 0.01497 Eigenvalues --- 0.01568 0.01811 0.01927 0.02088 0.02105 Eigenvalues --- 0.02148 0.02156 0.02185 0.02188 0.02193 Eigenvalues --- 0.02199 0.02210 0.02213 0.02233 0.02239 Eigenvalues --- 0.02259 0.02273 0.02282 0.02305 0.02472 Eigenvalues --- 0.02507 0.02547 0.02793 0.02824 0.04030 Eigenvalues --- 0.04872 0.05149 0.05239 0.05624 0.05641 Eigenvalues --- 0.05721 0.05836 0.06362 0.06535 0.07023 Eigenvalues --- 0.07698 0.08256 0.08411 0.09240 0.12468 Eigenvalues --- 0.14219 0.14828 0.15894 0.15937 0.15997 Eigenvalues --- 0.16000 0.16001 0.16004 0.16006 0.16008 Eigenvalues --- 0.16028 0.16076 0.16126 0.16380 0.17259 Eigenvalues --- 0.17389 0.19319 0.20387 0.20986 0.22005 Eigenvalues --- 0.22473 0.22741 0.23446 0.23959 0.24079 Eigenvalues --- 0.24230 0.24470 0.24891 0.24995 0.25026 Eigenvalues --- 0.25287 0.25569 0.25969 0.26730 0.27529 Eigenvalues --- 0.28124 0.29122 0.29573 0.30530 0.31503 Eigenvalues --- 0.32622 0.33046 0.33830 0.34081 0.34497 Eigenvalues --- 0.34560 0.34580 0.34623 0.34925 0.35113 Eigenvalues --- 0.35471 0.35500 0.35511 0.35583 0.35634 Eigenvalues --- 0.35660 0.35734 0.35920 0.36110 0.36283 Eigenvalues --- 0.37036 0.39668 0.40173 0.41982 0.42562 Eigenvalues --- 0.42918 0.43353 0.44302 0.45906 0.46181 Eigenvalues --- 0.46748 0.46877 0.47318 0.47511 0.47687 Eigenvalues --- 0.48130 0.49441 0.49560 0.50392 0.52461 Eigenvalues --- 0.53050 0.53366 0.54790 0.56813 0.60732 Eigenvalues --- 0.64457 0.65958 1.29842 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 32 31 30 29 28 27 26 25 24 23 RFO step: Lambda=-1.42139702D-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: 0.40589 0.59411 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00001450 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29779 -0.00000 -0.00000 0.00000 0.00000 3.29779 R2 3.24217 0.00000 0.00000 -0.00000 0.00000 3.24217 R3 2.55464 -0.00000 -0.00000 0.00000 0.00000 2.55464 R4 2.53213 -0.00000 -0.00000 0.00000 -0.00000 2.53213 R5 2.65871 -0.00000 0.00000 -0.00000 -0.00000 2.65871 R6 1.83934 -0.00000 -0.00000 0.00000 -0.00000 1.83934 R7 2.54915 -0.00000 0.00000 -0.00000 0.00000 2.54915 R8 2.74124 -0.00000 -0.00000 0.00000 -0.00000 2.74124 R9 2.53557 0.00000 0.00000 -0.00000 0.00000 2.53557 R10 2.44885 0.00000 0.00000 -0.00000 0.00000 2.44885 R11 2.60878 -0.00000 -0.00000 0.00000 -0.00000 2.60878 R12 2.49833 -0.00000 0.00000 0.00000 0.00000 2.49833 R13 2.49887 0.00000 0.00000 -0.00000 -0.00000 2.49887 R14 2.56132 0.00000 -0.00000 0.00000 0.00000 2.56132 R15 2.18818 -0.00000 0.00000 -0.00000 -0.00000 2.18818 R16 2.93982 -0.00000 0.00000 -0.00000 -0.00000 2.93982 R17 2.92475 -0.00000 0.00000 -0.00000 0.00000 2.92475 R18 2.89469 0.00000 0.00000 -0.00000 -0.00000 2.89469 R19 2.89268 -0.00000 -0.00000 0.00000 0.00000 2.89268 R20 2.84854 0.00000 -0.00000 0.00000 -0.00000 2.84854 R21 2.06949 0.00000 -0.00000 -0.00000 -0.00000 2.06949 R22 2.06506 -0.00000 -0.00000 0.00000 -0.00000 2.06506 R23 2.05967 0.00000 -0.00000 -0.00000 -0.00000 2.05967 R24 2.63332 0.00000 0.00000 -0.00000 0.00000 2.63332 R25 2.63704 0.00000 -0.00000 -0.00000 -0.00000 2.63704 R26 2.06065 0.00000 0.00000 0.00000 0.00000 2.06065 R27 2.06429 0.00000 0.00000 -0.00000 -0.00000 2.06429 R28 2.06364 0.00000 -0.00000 0.00000 0.00000 2.06364 R29 2.61506 -0.00000 -0.00000 0.00000 -0.00000 2.61506 R30 2.63055 0.00000 0.00000 -0.00000 0.00000 2.63055 R31 2.04781 -0.00000 -0.00000 -0.00000 -0.00000 2.04781 R32 2.58571 -0.00000 -0.00000 -0.00000 -0.00000 2.58571 R33 2.78745 -0.00000 -0.00000 -0.00000 -0.00000 2.78745 R34 2.62053 -0.00000 0.00000 -0.00000 0.00000 2.62053 R35 2.04592 0.00000 0.00000 -0.00000 -0.00000 2.04592 R36 2.61807 -0.00000 -0.00000 0.00000 -0.00000 2.61807 R37 2.04693 -0.00000 -0.00000 0.00000 0.00000 2.04693 R38 2.04313 0.00000 0.00000 -0.00000 -0.00000 2.04313 R39 2.04066 -0.00000 0.00000 -0.00000 -0.00000 2.04066 R40 2.64784 -0.00000 -0.00000 0.00000 -0.00000 2.64784 R41 2.64696 -0.00000 -0.00000 0.00000 -0.00000 2.64696 R42 2.04176 0.00000 -0.00000 0.00000 0.00000 2.04176 R43 2.61873 0.00000 0.00000 0.00000 0.00000 2.61873 R44 2.04957 -0.00000 0.00000 0.00000 0.00000 2.04957 R45 2.62070 0.00000 -0.00000 0.00000 0.00000 2.62070 R46 2.04771 -0.00000 0.00000 -0.00000 0.00000 2.04771 R47 2.64579 0.00000 -0.00000 0.00000 0.00000 2.64579 R48 2.04869 0.00000 0.00000 0.00000 0.00000 2.04869 R49 2.64388 0.00000 0.00000 0.00000 0.00000 2.64388 R50 2.04886 0.00000 0.00000 0.00000 0.00000 2.04886 R51 2.71763 0.00000 0.00000 0.00000 0.00000 2.71763 A1 1.56070 -0.00000 0.00000 -0.00000 0.00000 1.56070 A2 1.87626 -0.00000 0.00000 0.00000 0.00000 1.87626 A3 2.09755 -0.00000 -0.00000 0.00000 -0.00000 2.09755 A4 1.91305 -0.00000 -0.00000 -0.00000 -0.00000 1.91305 A5 2.26402 0.00000 -0.00000 0.00000 -0.00000 2.26402 A6 1.95065 0.00000 -0.00000 -0.00000 -0.00000 1.95065 A7 1.79294 0.00000 0.00000 0.00000 0.00000 1.79294 A8 1.79177 -0.00000 -0.00000 0.00000 -0.00000 1.79177 A9 1.87158 -0.00000 -0.00000 0.00000 0.00000 1.87158 A10 1.90138 -0.00000 -0.00000 0.00000 0.00000 1.90138 A11 1.92961 0.00000 -0.00000 0.00000 0.00000 1.92961 A12 1.92125 0.00000 0.00000 -0.00000 -0.00000 1.92125 A13 1.91053 -0.00000 -0.00000 -0.00000 -0.00000 1.91053 A14 1.92867 -0.00000 -0.00000 -0.00000 -0.00000 1.92867 A15 1.94042 -0.00000 -0.00000 0.00000 0.00000 1.94042 A16 1.94841 0.00000 0.00000 0.00000 0.00000 1.94841 A17 1.85779 0.00000 0.00000 -0.00000 -0.00000 1.85779 A18 1.92060 -0.00000 -0.00000 -0.00000 -0.00000 1.92060 A19 1.91218 0.00000 -0.00000 0.00000 0.00000 1.91218 A20 1.88230 -0.00000 0.00000 -0.00000 -0.00000 1.88230 A21 1.92779 -0.00000 -0.00000 -0.00000 -0.00000 1.92779 A22 1.89952 0.00000 -0.00000 0.00000 0.00000 1.89952 A23 1.87792 0.00000 0.00000 -0.00000 0.00000 1.87792 A24 1.89321 0.00000 -0.00000 0.00000 0.00000 1.89321 A25 1.95321 0.00000 0.00000 -0.00000 -0.00000 1.95321 A26 1.91160 -0.00000 0.00000 0.00000 0.00000 1.91160 A27 2.13273 -0.00000 -0.00000 0.00000 0.00000 2.13273 A28 2.11511 0.00000 0.00000 -0.00000 0.00000 2.11511 A29 2.03535 -0.00000 0.00000 -0.00000 -0.00000 2.03535 A30 1.91670 -0.00000 -0.00000 0.00000 0.00000 1.91670 A31 1.92914 0.00000 -0.00000 0.00000 0.00000 1.92914 A32 1.91892 -0.00000 -0.00000 -0.00000 -0.00000 1.91892 A33 1.90342 0.00000 0.00000 -0.00000 0.00000 1.90342 A34 1.89931 0.00000 0.00000 -0.00000 0.00000 1.89931 A35 1.89591 0.00000 0.00000 -0.00000 -0.00000 1.89591 A36 1.98871 -0.00000 0.00000 0.00000 0.00000 1.98871 A37 2.11410 0.00000 0.00000 -0.00000 0.00000 2.11410 A38 2.18037 0.00000 -0.00000 0.00000 -0.00000 2.18037 A39 2.07456 -0.00000 -0.00000 0.00000 -0.00000 2.07456 A40 2.04856 -0.00000 0.00000 -0.00000 -0.00000 2.04856 A41 2.16003 0.00000 -0.00000 0.00000 0.00000 2.16003 A42 2.12733 -0.00000 -0.00000 0.00000 0.00000 2.12733 A43 2.06255 0.00000 -0.00000 0.00000 0.00000 2.06255 A44 2.09328 0.00000 0.00000 -0.00000 -0.00000 2.09328 A45 2.00332 -0.00000 0.00000 0.00000 0.00000 2.00332 A46 2.07576 -0.00000 0.00000 -0.00000 0.00000 2.07576 A47 2.20407 0.00000 -0.00000 0.00000 -0.00000 2.20407 A48 2.04232 -0.00000 -0.00000 -0.00000 -0.00000 2.04232 A49 2.11491 0.00000 0.00000 0.00000 0.00000 2.11491 A50 2.12595 -0.00000 -0.00000 0.00000 -0.00000 2.12595 A51 2.06721 0.00000 0.00000 0.00000 0.00000 2.06721 A52 2.12494 -0.00000 -0.00000 0.00000 -0.00000 2.12494 A53 2.09104 -0.00000 0.00000 -0.00000 -0.00000 2.09104 A54 1.92546 -0.00000 0.00000 0.00000 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-0.00000 0.00000 -3.13882 D115 3.14000 0.00000 0.00000 0.00000 0.00000 3.14000 D116 0.00003 -0.00000 0.00000 0.00000 0.00000 0.00003 D117 -0.00112 -0.00000 -0.00000 0.00000 0.00000 -0.00112 D118 -3.13950 -0.00000 0.00000 0.00000 0.00000 -3.13950 D119 3.13381 -0.00000 -0.00000 -0.00000 -0.00000 3.13380 D120 -0.00457 -0.00000 -0.00000 0.00000 -0.00000 -0.00457 D121 0.00277 -0.00000 0.00000 -0.00000 -0.00000 0.00277 D122 3.14114 -0.00000 -0.00000 -0.00000 -0.00000 3.14114 D123 -3.14044 -0.00000 0.00000 0.00000 0.00000 -3.14044 D124 -0.00206 -0.00000 -0.00000 -0.00000 -0.00000 -0.00206 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000092 0.000006 NO RMS Displacement 0.000014 0.000004 NO Predicted change in Energy=-2.593715D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.754065 -1.556157 2.612426 2 9 0 -3.553496 -0.916306 1.743573 3 9 0 -6.941342 -0.984605 -1.483164 4 8 0 -0.784395 0.301692 -1.226882 5 7 0 -2.197467 2.004088 0.781211 6 7 0 1.567655 -1.039564 0.239329 7 7 0 -1.989658 2.741067 -0.329352 8 7 0 -3.821800 3.467817 0.764195 9 7 0 8.692211 0.789809 -1.727319 10 6 0 -1.505906 -0.181838 -0.120055 11 6 0 -0.868395 -1.541089 0.287594 12 6 0 -1.382546 0.832745 1.042190 13 6 0 -2.976642 -0.398240 -0.489564 14 6 0 -0.781965 -2.492241 -0.908654 15 6 0 0.496941 -1.353666 0.898275 16 6 0 -3.934257 -0.760056 0.455892 17 6 0 -3.422265 -0.242404 -1.802745 18 6 0 2.666615 -0.934882 1.068265 19 6 0 -5.270399 -0.963006 0.158362 20 6 0 -4.754783 -0.437314 -2.155093 21 6 0 -3.298934 2.440008 1.411351 22 6 0 2.412612 -1.177124 2.390779 23 6 0 -5.654074 -0.794286 -1.163508 24 6 0 3.971119 -0.574311 0.481716 25 6 0 -2.987397 3.607759 -0.294705 26 6 0 5.155687 -0.667668 1.224267 27 6 0 4.030130 -0.128816 -0.844952 28 6 0 6.372311 -0.315685 0.661867 29 6 0 5.242494 0.224160 -1.418392 30 6 0 6.417055 0.132570 -0.663776 31 6 0 7.677346 0.496650 -1.253067 32 1 0 -1.521974 -1.972913 1.052882 33 1 0 -0.337300 1.141086 1.123173 34 1 0 -1.711325 0.407168 1.990206 35 1 0 -0.120404 -2.072940 -1.667335 36 1 0 -1.770857 -2.649585 -1.345248 37 1 0 -0.384178 -3.457691 -0.588962 38 1 0 -1.022317 1.238083 -1.344992 39 1 0 -2.696935 0.030364 -2.560244 40 1 0 -5.980193 -1.239396 0.927740 41 1 0 -5.097973 -0.317332 -3.175450 42 1 0 -3.666322 1.987492 2.321956 43 1 0 3.091410 -1.146322 3.230069 44 1 0 -3.109531 4.364479 -1.056173 45 1 0 5.133593 -1.029496 2.246479 46 1 0 3.112414 -0.061423 -1.417186 47 1 0 7.287284 -0.391058 1.238455 48 1 0 5.285685 0.571196 -2.444654 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.440653 0.000000 3 F 8.736121 4.679102 0.000000 4 O 4.534176 4.239699 6.295096 0.000000 5 N 4.973956 3.360603 6.046819 2.987869 0.000000 6 N 2.561325 5.338926 8.681764 3.079104 4.871714 7 N 5.886273 4.485419 6.303260 2.865095 1.348952 8 N 7.042358 4.500189 5.882705 4.818149 2.186606 9 N 9.346182 12.841934 15.735824 9.502355 11.240654 10 C 3.802983 2.864468 5.660959 1.406928 2.463495 11 C 2.835039 3.117691 6.350271 2.386742 3.818163 12 C 3.568977 2.874742 6.370274 2.405928 1.450604 13 C 4.988114 2.363907 4.129154 2.416504 2.827218 14 C 3.953941 4.147199 6.367177 2.811998 5.007620 15 C 1.745116 4.160752 7.818920 2.983006 4.306745 16 C 5.221568 1.351856 3.585097 3.725677 3.280665 17 C 6.217831 3.612165 3.610664 2.754273 3.636439 18 C 2.535402 6.256690 9.941081 4.325076 5.690276 19 C 6.532107 2.337270 2.342461 4.862366 4.316769 20 C 7.370784 4.107569 2.352033 4.143874 4.595888 21 C 5.817106 3.382309 5.776965 4.225586 1.341764 22 C 1.715684 6.006775 10.126250 5.049279 5.827834 23 C 7.476789 3.588654 1.339948 4.991889 4.853963 24 C 3.981631 7.637347 11.095535 5.128508 6.692480 25 C 7.008280 4.994218 6.175429 4.080717 2.086468 26 C 4.700071 8.728193 12.400352 6.498643 7.836036 27 C 4.972260 8.051831 11.023289 4.848800 6.780609 28 C 6.075207 10.002623 13.501924 7.427446 8.879002 29 C 6.289914 9.416375 12.243821 6.030429 7.959863 30 C 6.756831 10.310546 13.430050 7.225412 8.933116 31 C 8.190719 11.709318 14.695343 8.464027 10.194244 32 H 2.790379 2.391768 6.064473 3.303812 4.043097 33 H 3.268650 3.868032 7.411134 2.535199 2.078926 34 H 3.212469 2.281667 6.430739 3.349624 2.061105 35 H 4.398650 4.975763 6.909673 2.504747 5.189578 36 H 4.820166 3.965208 5.433699 3.114025 5.134247 37 H 3.893625 4.684436 7.064853 3.834068 5.915778 38 H 5.159890 4.537344 6.324104 0.973337 2.547249 39 H 6.417395 4.489178 4.495025 2.347186 3.912847 40 H 6.949010 2.580471 2.607907 5.832124 4.985045 41 H 8.323493 5.190468 2.589806 4.773580 5.427438 42 H 5.672887 2.962988 5.834214 4.872543 2.128780 43 H 2.452066 6.813028 11.085884 6.081367 6.625271 44 H 7.964918 5.993527 6.593769 4.684190 3.127185 45 H 4.426235 8.702370 12.637892 6.989913 8.068091 46 H 4.902429 7.426680 10.096268 3.918314 6.106891 47 H 6.777035 10.865245 14.498735 8.468163 9.793177 48 H 7.115847 9.893686 12.363057 6.196892 8.273872 6 7 8 9 10 6 N 0.000000 7 N 5.222168 0.000000 8 N 7.045437 2.254052 0.000000 9 N 7.614040 10.948244 13.037632 0.000000 10 C 3.211173 2.970049 4.411942 10.369619 0.000000 11 C 2.487609 4.469308 5.834285 10.044808 1.555687 12 C 3.585221 2.427222 3.601506 10.448577 1.547711 13 C 4.646850 3.294701 4.151217 11.794305 1.531806 14 C 2.991463 5.402001 6.896470 10.059925 2.546358 15 C 1.295877 4.945410 6.474272 8.868522 2.534083 16 C 5.513262 4.081168 4.240591 12.907214 2.561823 17 C 5.450214 3.622755 4.529299 12.158606 2.550989 18 C 1.380509 6.094819 7.847021 6.862774 4.403307 19 C 6.838962 4.972050 4.700816 14.197980 3.854756 20 C 6.787428 4.591443 4.964146 13.509644 3.842115 21 C 6.096289 2.198837 1.322343 12.504478 3.526220 22 C 2.315515 6.490863 7.942867 7.762791 4.759167 23 C 7.360807 5.159698 5.023822 14.444485 4.321016 24 C 2.460051 6.868801 8.783403 5.387891 5.523945 25 C 6.529265 1.322059 1.355390 12.099854 4.072636 26 C 3.739302 8.067785 9.894906 4.831471 6.813227 27 C 2.840583 6.688791 8.785097 4.832954 5.583546 28 C 4.877218 8.958167 10.874063 3.508884 7.918057 29 C 4.224864 7.734652 9.871495 3.509408 6.884143 30 C 5.070126 8.808458 10.862648 2.596040 7.947818 31 C 6.474220 9.967027 12.046889 1.157933 9.277726 32 H 3.328485 4.934664 5.913889 10.940371 2.141026 33 H 3.027419 2.720304 4.205268 9.475272 2.159023 34 H 3.988774 3.302257 3.914687 11.054410 2.200529 35 H 2.748232 5.334695 7.093141 9.266128 2.808907 36 H 4.030970 5.489904 6.788131 11.020491 2.767864 37 H 3.216063 6.408554 7.849264 10.085532 3.494191 38 H 3.795485 2.055781 4.154213 9.732378 1.936621 39 H 5.212397 3.581205 4.912565 11.444789 2.723619 40 H 7.581811 5.774836 5.181049 15.048138 4.715458 41 H 7.524156 5.207273 5.610416 13.910141 4.717704 42 H 6.394913 3.226222 2.154566 13.060031 3.916223 43 H 3.358237 7.321101 8.669676 7.726143 5.769652 44 H 7.263475 2.101868 2.150597 12.349487 4.910898 45 H 4.092025 8.461250 10.130254 5.636019 7.099434 46 H 2.467201 5.921864 8.080673 5.652868 4.798534 47 H 5.842343 9.916143 11.769774 3.487705 8.899974 48 H 4.860253 7.881210 10.081339 3.488092 7.217793 11 12 13 14 15 11 C 0.000000 12 C 2.543394 0.000000 13 C 2.520869 2.530363 0.000000 14 C 1.530741 3.901541 3.062202 0.000000 15 C 1.507383 2.886794 3.860662 2.489367 0.000000 16 C 3.168255 3.064635 1.393493 3.846997 4.492615 17 C 3.546597 3.661974 1.395461 3.582226 4.887800 18 C 3.670590 4.418245 5.878874 4.269225 2.216249 19 C 4.441680 4.372788 2.449508 4.860362 5.827718 20 C 4.721128 4.817432 2.436658 4.643233 6.143563 21 C 4.797862 2.528264 3.431181 6.003718 5.391093 22 C 3.914188 4.501276 6.160121 4.777145 2.434857 23 C 5.056296 5.075262 2.789211 5.165795 6.511439 24 C 4.938951 5.563781 7.017533 5.310687 3.584805 25 C 5.598203 3.473261 4.010750 6.515433 6.178961 26 C 6.158716 6.710654 8.315322 6.567658 4.720251 27 C 5.222330 5.812312 7.020950 5.361539 4.125836 28 C 7.353198 7.848652 9.419953 7.641178 5.971035 29 C 6.585549 7.093376 8.294835 6.628181 5.511511 30 C 7.535518 8.014633 9.410295 7.666518 6.300528 31 C 8.919401 9.352155 10.718733 8.978421 7.720762 32 H 1.095127 2.809141 2.640983 2.159847 2.117401 33 H 2.859076 1.092781 3.454934 4.186539 2.640137 34 H 2.721236 1.089930 2.898098 4.204007 3.028084 35 H 2.159654 4.168637 3.514236 1.090446 2.735110 36 H 2.170109 4.239961 2.693448 1.092373 3.443212 37 H 2.162448 4.697365 4.011358 1.092032 2.723080 38 H 3.226891 2.447999 2.688623 3.763439 3.749341 39 H 3.731381 3.917775 2.132991 3.571889 4.906907 40 H 5.160550 5.044326 3.426020 5.653630 6.478209 41 H 5.601748 5.737208 3.423532 5.338212 6.998020 42 H 4.941448 2.861272 3.751269 6.230920 5.524759 43 H 4.949147 5.359086 7.156574 5.826111 3.494499 44 H 6.457873 4.456315 4.798145 7.242508 7.037307 45 H 6.334258 6.883191 8.582559 6.862093 4.839554 46 H 4.576301 5.201224 6.168511 4.618839 3.724507 47 H 8.291069 8.757977 10.408375 8.610333 6.866666 48 H 7.056885 7.529395 8.545655 6.968524 6.149174 16 17 18 19 20 16 C 0.000000 17 C 2.373087 0.000000 18 C 6.631521 6.767325 0.000000 19 C 1.383832 2.789410 7.989049 0.000000 20 C 2.755843 1.392028 8.106464 2.427815 0.000000 21 C 3.399551 4.188193 6.862606 4.127610 4.808119 22 C 6.648343 7.246043 1.368299 8.003636 8.519614 23 C 2.362499 2.386245 8.615941 1.386727 1.385422 24 C 7.907600 7.745389 1.475053 9.255339 9.116627 25 C 4.531860 4.157770 7.379779 5.129256 4.790336 26 C 9.122829 9.106312 2.508230 10.484591 10.473325 27 C 8.094573 7.514550 2.483811 9.391611 8.887426 28 C 10.318198 10.100168 3.778987 11.671557 11.478775 29 C 9.417769 8.685819 3.763243 10.696562 10.046184 30 C 10.449885 9.912118 4.266758 11.767446 11.285334 31 C 11.803778 11.137761 5.704849 13.105985 12.499751 32 H 2.765235 3.841923 4.315324 3.983814 4.806269 33 H 4.122827 4.471247 3.651871 5.449177 5.722982 34 H 2.942441 4.211382 4.670914 4.230844 5.211458 35 H 4.558204 3.777761 4.067697 5.575623 4.938688 36 H 3.390386 2.954822 5.334455 4.165595 3.801816 37 H 4.579521 4.587081 4.291655 5.536886 5.538739 38 H 3.964232 2.856770 4.914652 5.015084 4.170674 39 H 3.354519 1.083656 6.547171 3.873024 2.148861 40 H 2.153663 3.872020 8.653309 1.082655 3.413037 41 H 3.838864 2.167470 8.870135 3.400136 1.083191 42 H 3.332118 4.695228 7.086473 3.994953 5.206573 43 H 7.563415 8.280957 2.213268 8.910042 9.542820 44 H 5.406234 4.677451 8.121596 5.875929 5.193428 45 H 9.246875 9.498339 2.735530 10.611678 10.839949 46 H 7.324758 6.548545 2.671916 8.577107 7.910663 47 H 11.254845 11.133977 4.655673 12.617018 12.511183 48 H 9.756676 8.769401 4.633401 10.979999 10.095144 21 22 23 24 25 21 C 0.000000 22 C 6.831154 0.000000 23 C 4.757861 8.823318 0.000000 24 C 7.924898 2.537095 9.767266 0.000000 25 C 2.090772 7.698508 5.219578 8.155580 0.000000 26 C 9.009620 3.024030 11.071062 1.401177 9.321822 27 C 8.087332 3.766334 9.712267 1.400713 7.969345 28 C 10.084073 4.405727 12.173536 2.421789 10.193751 29 C 9.266791 4.947890 10.947026 2.421645 8.968975 30 C 10.199552 5.203958 12.116970 2.791852 10.032790 31 C 11.460999 6.617898 13.394077 4.229959 11.150525 32 H 4.770740 4.231337 4.834852 5.697051 5.925147 33 H 3.246770 3.813520 6.102676 4.681509 3.888170 34 H 2.643485 4.435910 5.189863 5.960622 4.134364 35 H 6.320447 4.866924 5.701780 4.858485 6.509539 36 H 5.986469 5.798918 4.307497 6.372978 6.460493 37 H 6.876039 4.679945 5.932591 5.331871 7.535511 38 H 3.771609 5.620315 5.061287 5.617476 3.252692 39 H 4.684266 7.216517 3.372771 7.354053 4.244384 40 H 4.578324 8.519597 2.162821 9.983481 5.826330 41 H 5.646078 9.387812 2.141178 9.782092 5.306558 42 H 1.081178 6.853682 4.882408 8.263160 3.151686 43 H 7.550231 1.079872 9.793413 2.941858 8.483939 44 H 3.134985 8.548970 5.753180 8.768828 1.080451 45 H 9.156550 2.728801 11.316232 2.161696 9.690833 46 H 7.440642 4.029282 8.800724 2.146220 7.206285 47 H 10.959600 5.070324 13.168552 3.406345 11.131496 48 H 9.594629 5.890042 11.098838 3.406452 9.071212 26 27 28 29 30 26 C 0.000000 27 C 2.416383 0.000000 28 C 1.385771 2.791278 0.000000 29 C 2.790438 1.386813 2.428044 0.000000 30 C 2.407517 2.408020 1.400094 1.399082 0.000000 31 C 3.721773 3.722895 2.455602 2.455624 1.438107 32 H 6.806187 6.150474 8.075830 7.529432 8.390957 33 H 5.784005 4.955867 6.881414 6.199549 7.059151 34 H 6.992696 6.425708 8.223878 7.746460 8.555092 35 H 6.178454 4.656487 7.118179 5.839462 6.972072 36 H 7.649014 6.344764 8.705560 7.579634 8.674486 37 H 6.462363 5.534714 7.555588 6.775206 7.691056 38 H 6.957062 5.257916 7.818068 6.346754 7.551852 39 H 8.744910 6.944133 9.630834 8.023461 9.309773 40 H 11.154489 10.226553 12.389846 11.558332 12.574060 41 H 11.163233 9.422793 12.095140 10.502653 11.794354 42 H 9.278072 8.587400 10.432385 9.821738 10.678475 43 H 2.917806 4.303756 4.248521 5.302224 5.278022 44 H 9.941666 8.438547 10.712652 9.328974 10.431628 45 H 1.084585 3.403792 2.134231 3.874893 3.386334 46 H 3.394079 1.083604 3.874795 2.149139 3.394984 47 H 2.149517 3.875359 1.084118 3.408592 2.156378 48 H 3.874618 2.150693 3.408488 1.084211 2.154975 31 32 33 34 35 31 C 0.000000 32 H 9.800185 0.000000 33 H 8.384293 3.332474 0.000000 34 H 9.933478 2.564999 1.782786 0.000000 35 H 8.220664 3.061696 4.261917 4.696762 0.000000 36 H 9.958707 2.504167 4.745247 4.524659 1.777711 37 H 9.003667 2.488935 4.907378 4.832243 1.774825 38 H 8.731685 4.038558 2.563297 3.505524 3.446770 39 H 10.466702 4.295152 4.513218 4.671189 3.443789 40 H 13.939087 4.519892 6.127571 4.697152 6.462688 41 H 12.944763 5.779922 6.577928 6.219187 5.489331 42 H 11.986751 4.679059 3.638113 2.535644 6.706346 43 H 6.620324 5.167853 4.628963 5.197775 5.929498 44 H 11.461046 6.865201 4.777559 5.186107 7.123816 45 H 4.587660 6.827246 5.991988 6.998757 6.634094 46 H 4.601846 5.588611 4.449716 5.924387 3.815742 47 H 2.673548 8.952080 7.777856 9.065168 8.133031 48 H 2.673103 8.065325 6.683721 8.285714 6.068070 36 37 38 39 40 36 H 0.000000 37 H 1.774228 0.000000 38 H 3.959075 4.798864 0.000000 39 H 3.084795 4.626157 2.395782 0.000000 40 H 4.987345 6.207786 5.990304 4.955613 0.000000 41 H 4.456315 6.226687 4.730841 2.502869 4.297054 42 H 6.208354 6.992563 4.582454 5.348452 4.208402 43 H 6.843608 5.657485 6.598433 8.271472 9.359667 44 H 7.146517 8.296516 3.770176 4.606193 6.601517 45 H 7.949631 6.661956 7.479025 9.249058 11.193720 46 H 5.527214 4.944365 4.334735 5.921448 9.463709 47 H 9.686403 8.461385 8.853122 10.690760 13.298202 48 H 7.834342 7.198810 6.437770 8.001755 11.898373 41 42 43 44 45 41 H 0.000000 42 H 6.130523 0.000000 43 H 10.429951 7.504159 0.000000 44 H 5.510407 4.167953 9.337690 0.000000 45 H 11.601268 9.303033 2.269716 10.389974 0.000000 46 H 8.400442 8.008151 4.772256 7.644052 4.294738 47 H 13.148482 11.261126 4.705562 11.660798 2.462133 48 H 10.447196 10.240356 6.321962 9.316465 4.959040 46 47 48 46 H 0.000000 47 H 4.958894 0.000000 48 H 2.485760 4.300887 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2893850 0.0618056 0.0598614 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3108.1295058934 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : TetraHydroFuran, Eps= 7.425700 Eps(inf)= 1.974025 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-44069.chk" B after Tr= 0.000000 0.000000 -0.000001 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= 41270043. Iteration 1 A*A^-1 deviation from unit magnitude is 4.11D-15 for 2929. Iteration 1 A*A^-1 deviation from orthogonality is 2.55D-15 for 2307 1081. Iteration 1 A^-1*A deviation from unit magnitude is 4.11D-15 for 2929. Iteration 1 A^-1*A deviation from orthogonality is 2.20D-15 for 3380 3161. Error on total polarization charges = 0.00945 SCF Done: E(RM062X) = -1794.88001253 A.U. after 4 cycles NFock= 4 Conv=0.26D-08 -V/T= 2.0070 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000599 -0.000003282 -0.000001921 2 9 0.000000351 -0.000002430 -0.000000391 3 9 -0.000000181 0.000001259 0.000000053 4 8 -0.000000262 0.000001423 0.000000620 5 7 -0.000000115 -0.000001154 0.000002963 6 7 0.000000054 -0.000000317 -0.000001416 7 7 -0.000000112 0.000000280 0.000003789 8 7 -0.000000008 -0.000001211 0.000005103 9 7 -0.000000379 0.000002739 -0.000000352 10 6 -0.000000008 -0.000000024 0.000000115 11 6 0.000000112 -0.000000389 -0.000001641 12 6 0.000000114 -0.000001397 0.000001350 13 6 -0.000000074 0.000000351 0.000000145 14 6 0.000000034 0.000001031 -0.000002793 15 6 0.000000306 -0.000000957 -0.000001660 16 6 0.000000162 -0.000000875 -0.000000217 17 6 -0.000000268 0.000001915 0.000000407 18 6 0.000000202 -0.000001136 -0.000001449 19 6 0.000000096 -0.000000621 -0.000000188 20 6 -0.000000318 0.000002254 0.000000350 21 6 -0.000000005 -0.000001991 0.000003601 22 6 0.000000460 -0.000002708 -0.000001670 23 6 -0.000000146 0.000000969 0.000000096 24 6 0.000000159 -0.000000329 -0.000001246 25 6 -0.000000497 0.000000017 0.000004966 26 6 0.000000321 -0.000001096 -0.000001542 27 6 -0.000000114 0.000001328 -0.000000803 28 6 0.000000107 -0.000000314 -0.000001385 29 6 -0.000000180 0.000002081 -0.000000453 30 6 -0.000000142 0.000001273 -0.000000786 31 6 -0.000000276 0.000002100 -0.000000546 32 1 0.000000316 -0.000001440 -0.000002047 33 1 0.000000081 -0.000001400 0.000001562 34 1 0.000000287 -0.000002579 0.000000898 35 1 -0.000000119 0.000002013 -0.000002401 36 1 -0.000000023 0.000001485 -0.000002830 37 1 0.000000168 0.000000674 -0.000004057 38 1 -0.000000313 0.000001540 0.000001794 39 1 -0.000000433 0.000002905 0.000000594 40 1 0.000000247 -0.000001616 -0.000000406 41 1 -0.000000511 0.000003476 0.000000571 42 1 0.000000234 -0.000003137 0.000003132 43 1 0.000000625 -0.000003716 -0.000001798 44 1 -0.000000498 0.000001027 0.000005972 45 1 0.000000434 -0.000002347 -0.000001976 46 1 -0.000000243 0.000001929 -0.000000480 47 1 0.000000218 -0.000000956 -0.000001566 48 1 -0.000000459 0.000003349 -0.000000062 ------------------------------------------------------------------- Cartesian Forces: Max 0.000005972 RMS 0.000001631 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 0.000000039 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 33 DE= -2.05D-11 DEPred=-2.59D-11 R= 7.89D-01 Trust test= 7.89D-01 RLast= 4.83D-05 DXMaxT set to 5.00D-02 ITU= 0 0 -1 -1 -1 0 -1 0 0 -1 -1 0 -1 -1 0 0 0 0 0 -1 ITU= 0 0 0 0 0 -1 1 1 0 1 0 0 0 Eigenvalues --- 0.00125 0.00270 0.00400 0.00505 0.00543 Eigenvalues --- 0.00827 0.00924 0.01262 0.01447 0.01492 Eigenvalues --- 0.01558 0.01812 0.01931 0.02088 0.02104 Eigenvalues --- 0.02147 0.02155 0.02184 0.02187 0.02192 Eigenvalues --- 0.02199 0.02209 0.02213 0.02235 0.02238 Eigenvalues --- 0.02259 0.02273 0.02282 0.02308 0.02486 Eigenvalues --- 0.02504 0.02523 0.02794 0.02847 0.04032 Eigenvalues --- 0.04872 0.05147 0.05242 0.05626 0.05639 Eigenvalues --- 0.05720 0.05812 0.06478 0.06727 0.07060 Eigenvalues --- 0.07746 0.08288 0.08420 0.09245 0.12471 Eigenvalues --- 0.14256 0.14858 0.15902 0.15953 0.15998 Eigenvalues --- 0.15999 0.16000 0.16003 0.16006 0.16007 Eigenvalues --- 0.16023 0.16083 0.16112 0.16365 0.17269 Eigenvalues --- 0.17459 0.19413 0.20365 0.20899 0.22005 Eigenvalues --- 0.22474 0.22734 0.23450 0.23955 0.24096 Eigenvalues --- 0.24308 0.24480 0.24898 0.24994 0.25033 Eigenvalues --- 0.25288 0.25559 0.25969 0.26797 0.27536 Eigenvalues --- 0.28188 0.29145 0.29554 0.30515 0.31505 Eigenvalues --- 0.32606 0.33194 0.33846 0.34115 0.34505 Eigenvalues --- 0.34560 0.34578 0.34628 0.34930 0.35096 Eigenvalues --- 0.35472 0.35498 0.35502 0.35585 0.35631 Eigenvalues --- 0.35663 0.35746 0.35924 0.36108 0.36293 Eigenvalues --- 0.37055 0.39579 0.40308 0.41935 0.42568 Eigenvalues --- 0.42967 0.43354 0.44361 0.45896 0.46278 Eigenvalues --- 0.46752 0.46911 0.47320 0.47500 0.47691 Eigenvalues --- 0.48122 0.49449 0.49703 0.50487 0.52468 Eigenvalues --- 0.53095 0.53338 0.54811 0.56819 0.60823 Eigenvalues --- 0.64469 0.66007 1.29723 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 33 32 31 30 29 28 27 26 25 24 RFO step: Lambda=-4.23780449D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. 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: 0.66344 0.33656 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00000466 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29779 0.00000 -0.00000 0.00000 0.00000 3.29779 R2 3.24217 -0.00000 -0.00000 -0.00000 -0.00000 3.24217 R3 2.55464 0.00000 -0.00000 0.00000 0.00000 2.55464 R4 2.53213 0.00000 0.00000 -0.00000 -0.00000 2.53213 R5 2.65871 -0.00000 0.00000 -0.00000 -0.00000 2.65871 R6 1.83934 -0.00000 0.00000 -0.00000 -0.00000 1.83934 R7 2.54915 0.00000 -0.00000 0.00000 0.00000 2.54915 R8 2.74124 -0.00000 0.00000 -0.00000 -0.00000 2.74124 R9 2.53557 -0.00000 -0.00000 0.00000 -0.00000 2.53557 R10 2.44885 -0.00000 -0.00000 -0.00000 -0.00000 2.44885 R11 2.60878 0.00000 0.00000 0.00000 0.00000 2.60878 R12 2.49833 0.00000 -0.00000 0.00000 0.00000 2.49833 R13 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0.00000 0.00000 2.04781 R32 2.58571 0.00000 0.00000 -0.00000 0.00000 2.58571 R33 2.78745 0.00000 0.00000 0.00000 0.00000 2.78745 R34 2.62053 0.00000 -0.00000 0.00000 0.00000 2.62054 R35 2.04592 0.00000 0.00000 0.00000 0.00000 2.04592 R36 2.61807 0.00000 0.00000 0.00000 0.00000 2.61807 R37 2.04693 0.00000 -0.00000 0.00000 -0.00000 2.04693 R38 2.04313 -0.00000 0.00000 -0.00000 -0.00000 2.04313 R39 2.04066 0.00000 0.00000 0.00000 0.00000 2.04066 R40 2.64784 0.00000 0.00000 -0.00000 0.00000 2.64784 R41 2.64696 0.00000 0.00000 0.00000 0.00000 2.64696 R42 2.04176 -0.00000 -0.00000 -0.00000 -0.00000 2.04176 R43 2.61873 -0.00000 -0.00000 -0.00000 -0.00000 2.61873 R44 2.04957 0.00000 -0.00000 0.00000 -0.00000 2.04957 R45 2.62070 -0.00000 -0.00000 -0.00000 -0.00000 2.62070 R46 2.04771 0.00000 -0.00000 -0.00000 -0.00000 2.04771 R47 2.64579 -0.00000 -0.00000 0.00000 0.00000 2.64579 R48 2.04869 -0.00000 -0.00000 0.00000 0.00000 2.04869 R49 2.64388 -0.00000 -0.00000 0.00000 -0.00000 2.64388 R50 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Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000030 0.000006 NO RMS Displacement 0.000005 0.000004 NO Predicted change in Energy=-5.550216D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.754065 -1.556161 2.612425 2 9 0 -3.553497 -0.916306 1.743573 3 9 0 -6.941342 -0.984604 -1.483165 4 8 0 -0.784395 0.301693 -1.226881 5 7 0 -2.197468 2.004088 0.781213 6 7 0 1.567655 -1.039565 0.239328 7 7 0 -1.989659 2.741067 -0.329349 8 7 0 -3.821799 3.467818 0.764199 9 7 0 8.692212 0.789809 -1.727319 10 6 0 -1.505907 -0.181837 -0.120055 11 6 0 -0.868395 -1.541089 0.287593 12 6 0 -1.382546 0.832745 1.042191 13 6 0 -2.976642 -0.398240 -0.489564 14 6 0 -0.781966 -2.492239 -0.908656 15 6 0 0.496941 -1.353667 0.898274 16 6 0 -3.934257 -0.760056 0.455891 17 6 0 -3.422265 -0.242403 -1.802746 18 6 0 2.666615 -0.934884 1.068264 19 6 0 -5.270399 -0.963006 0.158361 20 6 0 -4.754782 -0.437313 -2.155094 21 6 0 -3.298933 2.440008 1.411354 22 6 0 2.412612 -1.177125 2.390779 23 6 0 -5.654074 -0.794286 -1.163509 24 6 0 3.971119 -0.574312 0.481716 25 6 0 -2.987398 3.607760 -0.294702 26 6 0 5.155686 -0.667660 1.224270 27 6 0 4.030132 -0.128826 -0.844955 28 6 0 6.372310 -0.315677 0.661870 29 6 0 5.242495 0.224151 -1.418395 30 6 0 6.417056 0.132570 -0.663776 31 6 0 7.677347 0.496650 -1.253068 32 1 0 -1.521974 -1.972914 1.052880 33 1 0 -0.337301 1.141085 1.123174 34 1 0 -1.711326 0.407167 1.990207 35 1 0 -0.120405 -2.072937 -1.667337 36 1 0 -1.770858 -2.649583 -1.345250 37 1 0 -0.384178 -3.457690 -0.588965 38 1 0 -1.022317 1.238084 -1.344991 39 1 0 -2.696935 0.030365 -2.560244 40 1 0 -5.980193 -1.239397 0.927738 41 1 0 -5.097972 -0.317331 -3.175450 42 1 0 -3.666321 1.987492 2.321959 43 1 0 3.091410 -1.146324 3.230069 44 1 0 -3.109532 4.364479 -1.056169 45 1 0 5.133591 -1.029481 2.246484 46 1 0 3.112416 -0.061438 -1.417191 47 1 0 7.287282 -0.391043 1.238460 48 1 0 5.285687 0.571180 -2.444660 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.440654 0.000000 3 F 8.736122 4.679102 0.000000 4 O 4.534176 4.239699 6.295096 0.000000 5 N 4.973958 3.360603 6.046819 2.987870 0.000000 6 N 2.561325 5.338927 8.681764 3.079105 4.871716 7 N 5.886274 4.485418 6.303260 2.865095 1.348952 8 N 7.042360 4.500189 5.882708 4.818150 2.186606 9 N 9.346182 12.841935 15.735823 9.502356 11.240655 10 C 3.802984 2.864468 5.660959 1.406928 2.463495 11 C 2.835040 3.117691 6.350270 2.386742 3.818163 12 C 3.568979 2.874742 6.370274 2.405928 1.450604 13 C 4.988115 2.363907 4.129154 2.416504 2.827218 14 C 3.953941 4.147200 6.367176 2.811998 5.007620 15 C 1.745116 4.160752 7.818920 2.983006 4.306746 16 C 5.221569 1.351856 3.585097 3.725677 3.280665 17 C 6.217831 3.612166 3.610664 2.754273 3.636439 18 C 2.535402 6.256690 9.941081 4.325076 5.690277 19 C 6.532108 2.337270 2.342461 4.862365 4.316770 20 C 7.370784 4.107569 2.352033 4.143873 4.595889 21 C 5.817107 3.382310 5.776967 4.225586 1.341764 22 C 1.715684 6.006775 10.126250 5.049279 5.827834 23 C 7.476789 3.588654 1.339948 4.991889 4.853963 24 C 3.981631 7.637348 11.095535 5.128509 6.692481 25 C 7.008281 4.994217 6.175429 4.080717 2.086467 26 C 4.700071 8.728193 12.400352 6.498642 7.836032 27 C 4.972261 8.051833 11.023289 4.848802 6.780615 28 C 6.075207 10.002623 13.501924 7.427445 8.879000 29 C 6.289914 9.416377 12.243821 6.030431 7.959868 30 C 6.756831 10.310547 13.430050 7.225412 8.933117 31 C 8.190719 11.709318 14.695343 8.464028 10.194245 32 H 2.790379 2.391769 6.064473 3.303812 4.043097 33 H 3.268652 3.868032 7.411135 2.535199 2.078926 34 H 3.212470 2.281667 6.430739 3.349625 2.061105 35 H 4.398649 4.975763 6.909672 2.504746 5.189578 36 H 4.820165 3.965208 5.433699 3.114025 5.134247 37 H 3.893624 4.684437 7.064853 3.834068 5.915778 38 H 5.159891 4.537344 6.324103 0.973337 2.547250 39 H 6.417395 4.489178 4.495025 2.347186 3.912848 40 H 6.949011 2.580471 2.607907 5.832124 4.985045 41 H 8.323493 5.190468 2.589806 4.773579 5.427439 42 H 5.672888 2.962989 5.834217 4.872544 2.128780 43 H 2.452066 6.813029 11.085884 6.081367 6.625271 44 H 7.964920 5.993526 6.593769 4.684190 3.127184 45 H 4.426235 8.702369 12.637892 6.989911 8.068085 46 H 4.902430 7.426683 10.096268 3.918318 6.106902 47 H 6.777035 10.865244 14.498734 8.468162 9.793172 48 H 7.115847 9.893689 12.363057 6.196895 8.273880 6 7 8 9 10 6 N 0.000000 7 N 5.222170 0.000000 8 N 7.045439 2.254052 0.000000 9 N 7.614041 10.948246 13.037632 0.000000 10 C 3.211174 2.970049 4.411943 10.369619 0.000000 11 C 2.487609 4.469308 5.834286 10.044808 1.555687 12 C 3.585222 2.427222 3.601506 10.448577 1.547711 13 C 4.646850 3.294701 4.151218 11.794305 1.531806 14 C 2.991463 5.402001 6.896471 10.059925 2.546358 15 C 1.295877 4.945411 6.474273 8.868522 2.534084 16 C 5.513262 4.081168 4.240592 12.907215 2.561823 17 C 5.450214 3.622755 4.529302 12.158606 2.550989 18 C 1.380509 6.094820 7.847022 6.862774 4.403308 19 C 6.838962 4.972050 4.700817 14.197981 3.854756 20 C 6.787428 4.591444 4.964149 13.509643 3.842115 21 C 6.096291 2.198837 1.322343 12.504478 3.526220 22 C 2.315515 6.490864 7.942866 7.762792 4.759167 23 C 7.360807 5.159697 5.023825 14.444485 4.321016 24 C 2.460051 6.868802 8.783404 5.387891 5.523946 25 C 6.529267 1.322059 1.355390 12.099856 4.072636 26 C 3.739303 8.067782 9.894901 4.831471 6.813226 27 C 2.840582 6.688797 8.785103 4.832954 5.583548 28 C 4.877218 8.958165 10.874059 3.508884 7.918056 29 C 4.224864 7.734658 9.871500 3.509408 6.884144 30 C 5.070126 8.808459 10.862649 2.596040 7.947818 31 C 6.474220 9.967029 12.046890 1.157933 9.277726 32 H 3.328485 4.934664 5.913890 10.940372 2.141026 33 H 3.027421 2.720304 4.205267 9.475273 2.159023 34 H 3.988775 3.302257 3.914687 11.054411 2.200530 35 H 2.748232 5.334694 7.093141 9.266128 2.808907 36 H 4.030969 5.489903 6.788132 11.020491 2.767864 37 H 3.216062 6.408554 7.849265 10.085531 3.494190 38 H 3.795486 2.055781 4.154213 9.732379 1.936621 39 H 5.212397 3.581206 4.912568 11.444788 2.723618 40 H 7.581811 5.774836 5.181050 15.048138 4.715458 41 H 7.524156 5.207274 5.610419 13.910140 4.717704 42 H 6.394914 3.226222 2.154566 13.060031 3.916224 43 H 3.358237 7.321101 8.669675 7.726143 5.769652 44 H 7.263477 2.101868 2.150597 12.349488 4.910898 45 H 4.092026 8.461244 10.130246 5.636019 7.099433 46 H 2.467200 5.921875 8.080684 5.652868 4.798538 47 H 5.842344 9.916137 11.769767 3.487705 8.899972 48 H 4.860253 7.881219 10.081349 3.488092 7.217795 11 12 13 14 15 11 C 0.000000 12 C 2.543394 0.000000 13 C 2.520869 2.530363 0.000000 14 C 1.530741 3.901541 3.062201 0.000000 15 C 1.507383 2.886794 3.860663 2.489367 0.000000 16 C 3.168255 3.064635 1.393493 3.846997 4.492615 17 C 3.546597 3.661975 1.395461 3.582225 4.887800 18 C 3.670590 4.418246 5.878874 4.269225 2.216249 19 C 4.441680 4.372789 2.449508 4.860362 5.827719 20 C 4.721127 4.817432 2.436658 4.643232 6.143563 21 C 4.797863 2.528264 3.431182 6.003719 5.391093 22 C 3.914188 4.501276 6.160121 4.777146 2.434857 23 C 5.056296 5.075262 2.789211 5.165794 6.511439 24 C 4.938952 5.563782 7.017533 5.310687 3.584805 25 C 5.598203 3.473261 4.010750 6.515432 6.178962 26 C 6.158717 6.710651 8.315321 6.567661 4.720252 27 C 5.222329 5.812316 7.020952 5.361536 4.125836 28 C 7.353198 7.848650 9.419953 7.641180 5.971035 29 C 6.585549 7.093380 8.294836 6.628178 5.511511 30 C 7.535518 8.014634 9.410295 7.666518 6.300528 31 C 8.919401 9.352156 10.718733 8.978421 7.720762 32 H 1.095127 2.809141 2.640983 2.159846 2.117401 33 H 2.859076 1.092781 3.454934 4.186539 2.640138 34 H 2.721237 1.089930 2.898098 4.204007 3.028085 35 H 2.159654 4.168636 3.514235 1.090446 2.735110 36 H 2.170109 4.239961 2.693448 1.092373 3.443212 37 H 2.162448 4.697365 4.011357 1.092032 2.723080 38 H 3.226891 2.447999 2.688623 3.763439 3.749341 39 H 3.731380 3.917776 2.132991 3.571887 4.906907 40 H 5.160551 5.044326 3.426020 5.653630 6.478209 41 H 5.601747 5.737208 3.423532 5.338211 6.998020 42 H 4.941449 2.861272 3.751272 6.230921 5.524760 43 H 4.949147 5.359086 7.156574 5.826111 3.494499 44 H 6.457873 4.456315 4.798145 7.242507 7.037308 45 H 6.334260 6.883186 8.582558 6.862098 4.839555 46 H 4.576299 5.201232 6.168513 4.618832 3.724506 47 H 8.291070 8.757974 10.408374 8.610337 6.866666 48 H 7.056885 7.529401 8.545657 6.968519 6.149173 16 17 18 19 20 16 C 0.000000 17 C 2.373087 0.000000 18 C 6.631521 6.767325 0.000000 19 C 1.383832 2.789410 7.989050 0.000000 20 C 2.755843 1.392028 8.106464 2.427815 0.000000 21 C 3.399553 4.188195 6.862607 4.127612 4.808121 22 C 6.648344 7.246042 1.368299 8.003636 8.519613 23 C 2.362499 2.386245 8.615941 1.386727 1.385422 24 C 7.907600 7.745389 1.475053 9.255339 9.116627 25 C 4.531859 4.157771 7.379780 5.129256 4.790336 26 C 9.122828 9.106311 2.508230 10.484591 10.473325 27 C 8.094575 7.514551 2.483811 9.391612 8.887426 28 C 10.318198 10.100168 3.778987 11.671556 11.478774 29 C 9.417770 8.685820 3.763243 10.696563 10.046184 30 C 10.449885 9.912118 4.266758 11.767447 11.285334 31 C 11.803778 11.137761 5.704849 13.105985 12.499751 32 H 2.765236 3.841923 4.315324 3.983814 4.806269 33 H 4.122827 4.471247 3.651872 5.449177 5.722982 34 H 2.942441 4.211383 4.670915 4.230844 5.211458 35 H 4.558204 3.777760 4.067697 5.575622 4.938687 36 H 3.390386 2.954820 5.334455 4.165595 3.801814 37 H 4.579521 4.587080 4.291655 5.536886 5.538738 38 H 3.964232 2.856769 4.914653 5.015084 4.170674 39 H 3.354519 1.083656 6.547171 3.873024 2.148861 40 H 2.153663 3.872020 8.653310 1.082655 3.413037 41 H 3.838864 2.167470 8.870135 3.400136 1.083191 42 H 3.332120 4.695230 7.086473 3.994956 5.206576 43 H 7.563415 8.280957 2.213268 8.910042 9.542819 44 H 5.406234 4.677451 8.121597 5.875928 5.193428 45 H 9.246874 9.498338 2.735530 10.611678 10.839949 46 H 7.324760 6.548546 2.671916 8.577108 7.910663 47 H 11.254845 11.133976 4.655674 12.617017 12.511182 48 H 9.756677 8.769401 4.633401 10.980000 10.095144 21 22 23 24 25 21 C 0.000000 22 C 6.831154 0.000000 23 C 4.757863 8.823318 0.000000 24 C 7.924898 2.537095 9.767266 0.000000 25 C 2.090772 7.698508 5.219577 8.155581 0.000000 26 C 9.009616 3.024029 11.071062 1.401177 9.321818 27 C 8.087338 3.766335 9.712268 1.400713 7.969352 28 C 10.084070 4.405727 12.173535 2.421789 10.193748 29 C 9.266796 4.947891 10.947027 2.421645 8.968981 30 C 10.199553 5.203958 12.116970 2.791852 10.032791 31 C 11.460999 6.617898 13.394077 4.229959 11.150526 32 H 4.770741 4.231337 4.834852 5.697051 5.925146 33 H 3.246770 3.813520 6.102676 4.681510 3.888170 34 H 2.643485 4.435910 5.189863 5.960623 4.134364 35 H 6.320448 4.866925 5.701779 4.858485 6.509539 36 H 5.986470 5.798918 4.307496 6.372978 6.460492 37 H 6.876040 4.679945 5.932590 5.331870 7.535511 38 H 3.771609 5.620315 5.061287 5.617477 3.252692 39 H 4.684268 7.216517 3.372771 7.354053 4.244384 40 H 4.578325 8.519597 2.162821 9.983481 5.826329 41 H 5.646081 9.387812 2.141178 9.782092 5.306559 42 H 1.081178 6.853682 4.882411 8.263160 3.151686 43 H 7.550231 1.079872 9.793413 2.941858 8.483939 44 H 3.134985 8.548970 5.753179 8.768829 1.080451 45 H 9.156542 2.728800 11.316231 2.161696 9.690825 46 H 7.440652 4.029283 8.800725 2.146220 7.206298 47 H 10.959594 5.070323 13.168552 3.406345 11.131490 48 H 9.594637 5.890042 11.098838 3.406452 9.071222 26 27 28 29 30 26 C 0.000000 27 C 2.416383 0.000000 28 C 1.385771 2.791278 0.000000 29 C 2.790438 1.386813 2.428044 0.000000 30 C 2.407517 2.408020 1.400094 1.399082 0.000000 31 C 3.721773 3.722895 2.455602 2.455624 1.438107 32 H 6.806188 6.150473 8.075830 7.529432 8.390957 33 H 5.784002 4.955873 6.881412 6.199554 7.059152 34 H 6.992693 6.425711 8.223876 7.746463 8.555093 35 H 6.178456 4.656483 7.118182 5.839459 6.972072 36 H 7.649016 6.344761 8.705563 7.579632 8.674486 37 H 6.462366 5.534709 7.555591 6.775202 7.691056 38 H 6.957060 5.257920 7.818067 6.346757 7.551853 39 H 8.744909 6.944133 9.630834 8.023461 9.309772 40 H 11.154488 10.226555 12.389845 11.558333 12.574060 41 H 11.163233 9.422793 12.095139 10.502652 11.794354 42 H 9.278068 8.587405 10.432381 9.821742 10.678475 43 H 2.917805 4.303757 4.248520 5.302225 5.278022 44 H 9.941662 8.438554 10.712648 9.328981 10.431630 45 H 1.084585 3.403792 2.134231 3.874893 3.386334 46 H 3.394079 1.083604 3.874795 2.149139 3.394984 47 H 2.149517 3.875359 1.084118 3.408592 2.156378 48 H 3.874618 2.150693 3.408488 1.084211 2.154975 31 32 33 34 35 31 C 0.000000 32 H 9.800186 0.000000 33 H 8.384294 3.332474 0.000000 34 H 9.933479 2.564999 1.782786 0.000000 35 H 8.220664 3.061696 4.261917 4.696763 0.000000 36 H 9.958707 2.504167 4.745247 4.524659 1.777711 37 H 9.003666 2.488935 4.907378 4.832244 1.774825 38 H 8.731685 4.038558 2.563297 3.505524 3.446769 39 H 10.466702 4.295151 4.513218 4.671189 3.443787 40 H 13.939088 4.519892 6.127571 4.697153 6.462687 41 H 12.944763 5.779922 6.577928 6.219187 5.489329 42 H 11.986752 4.679060 3.638113 2.535644 6.706347 43 H 6.620324 5.167853 4.628963 5.197774 5.929498 44 H 11.461048 6.865201 4.777559 5.186107 7.123815 45 H 4.587660 6.827247 5.991982 6.998752 6.634099 46 H 4.601846 5.588610 4.449726 5.924394 3.815735 47 H 2.673548 8.952081 7.777852 9.065165 8.133035 48 H 2.673103 8.065324 6.683728 8.285719 6.068066 36 37 38 39 40 36 H 0.000000 37 H 1.774228 0.000000 38 H 3.959075 4.798864 0.000000 39 H 3.084794 4.626155 2.395782 0.000000 40 H 4.987345 6.207786 5.990304 4.955613 0.000000 41 H 4.456313 6.226686 4.730841 2.502869 4.297054 42 H 6.208355 6.992564 4.582454 5.348454 4.208405 43 H 6.843608 5.657486 6.598433 8.271472 9.359667 44 H 7.146516 8.296516 3.770176 4.606194 6.601516 45 H 7.949635 6.661963 7.479021 9.249057 11.193720 46 H 5.527208 4.944356 4.334743 5.921449 9.463711 47 H 9.686406 8.461390 8.853119 10.690759 13.298202 48 H 7.834338 7.198803 6.437776 8.001756 11.898375 41 42 43 44 45 41 H 0.000000 42 H 6.130526 0.000000 43 H 10.429951 7.504158 0.000000 44 H 5.510407 4.167953 9.337691 0.000000 45 H 11.601268 9.303025 2.269713 10.389967 0.000000 46 H 8.400442 8.008161 4.772258 7.644064 4.294738 47 H 13.148482 11.261120 4.705561 11.660792 2.462133 48 H 10.447195 10.240363 6.321963 9.316476 4.959040 46 47 48 46 H 0.000000 47 H 4.958894 0.000000 48 H 2.485760 4.300887 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2893849 0.0618055 0.0598614 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3108.1293660475 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : TetraHydroFuran, Eps= 7.425700 Eps(inf)= 1.974025 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-44069.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= 41270043. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 729. Iteration 1 A*A^-1 deviation from orthogonality is 2.44D-15 for 3678 241. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 3200. Iteration 1 A^-1*A deviation from orthogonality is 2.58D-15 for 2750 1911. Error on total polarization charges = 0.00945 SCF Done: E(RM062X) = -1794.88001253 A.U. after 2 cycles NFock= 2 Conv=0.65D-08 -V/T= 2.0070 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000552 -0.000003032 -0.000001872 2 9 0.000000357 -0.000002432 -0.000000395 3 9 -0.000000192 0.000001260 0.000000055 4 8 -0.000000221 0.000001413 0.000000633 5 7 -0.000000101 -0.000001210 0.000003097 6 7 -0.000000006 -0.000000138 -0.000001440 7 7 -0.000000224 0.000000165 0.000003666 8 7 -0.000000132 -0.000001434 0.000004932 9 7 -0.000000400 0.000002729 -0.000000344 10 6 -0.000000027 -0.000000017 0.000000113 11 6 0.000000122 -0.000000429 -0.000001636 12 6 0.000000136 -0.000001439 0.000001336 13 6 -0.000000092 0.000000353 0.000000146 14 6 0.000000031 0.000001027 -0.000002814 15 6 0.000000395 -0.000001156 -0.000001699 16 6 0.000000160 -0.000000851 -0.000000242 17 6 -0.000000256 0.000001924 0.000000433 18 6 0.000000107 -0.000001133 -0.000001472 19 6 0.000000097 -0.000000624 -0.000000180 20 6 -0.000000316 0.000002258 0.000000349 21 6 0.000000054 -0.000001878 0.000003603 22 6 0.000000473 -0.000002872 -0.000001622 23 6 -0.000000138 0.000000958 0.000000112 24 6 0.000000178 -0.000000288 -0.000001237 25 6 -0.000000391 0.000000310 0.000005156 26 6 0.000000380 -0.000001141 -0.000001518 27 6 -0.000000128 0.000001381 -0.000000835 28 6 0.000000124 -0.000000332 -0.000001423 29 6 -0.000000160 0.000002126 -0.000000440 30 6 -0.000000165 0.000001265 -0.000000760 31 6 -0.000000243 0.000002108 -0.000000559 32 1 0.000000324 -0.000001425 -0.000002039 33 1 0.000000115 -0.000001414 0.000001567 34 1 0.000000295 -0.000002589 0.000000893 35 1 -0.000000126 0.000002003 -0.000002396 36 1 -0.000000012 0.000001483 -0.000002829 37 1 0.000000167 0.000000670 -0.000004054 38 1 -0.000000321 0.000001549 0.000001799 39 1 -0.000000438 0.000002906 0.000000595 40 1 0.000000246 -0.000001617 -0.000000409 41 1 -0.000000514 0.000003475 0.000000564 42 1 0.000000252 -0.000003133 0.000003106 43 1 0.000000627 -0.000003739 -0.000001807 44 1 -0.000000498 0.000001020 0.000005962 45 1 0.000000431 -0.000002395 -0.000001998 46 1 -0.000000267 0.000001957 -0.000000467 47 1 0.000000215 -0.000000998 -0.000001583 48 1 -0.000000468 0.000003378 -0.000000046 ------------------------------------------------------------------- Cartesian Forces: Max 0.000005962 RMS 0.000001634 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 0.000000033 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 34 DE= 5.32D-11 DEPred=-5.55D-12 R=-9.59D+00 Trust test=-9.59D+00 RLast= 1.67D-05 DXMaxT set to 5.00D-02 ITU= -1 0 0 -1 -1 -1 0 -1 0 0 -1 -1 0 -1 -1 0 0 0 0 0 ITU= -1 0 0 0 0 0 -1 1 1 0 1 0 0 0 Eigenvalues --- 0.00195 0.00252 0.00379 0.00501 0.00549 Eigenvalues --- 0.00825 0.00923 0.01249 0.01432 0.01493 Eigenvalues --- 0.01560 0.01812 0.01930 0.02087 0.02105 Eigenvalues --- 0.02147 0.02155 0.02185 0.02187 0.02192 Eigenvalues --- 0.02199 0.02209 0.02213 0.02232 0.02238 Eigenvalues --- 0.02259 0.02273 0.02282 0.02306 0.02476 Eigenvalues --- 0.02507 0.02544 0.02795 0.02852 0.04031 Eigenvalues --- 0.04873 0.05149 0.05239 0.05621 0.05641 Eigenvalues --- 0.05721 0.05818 0.06409 0.06611 0.07044 Eigenvalues --- 0.07696 0.08287 0.08407 0.09242 0.12479 Eigenvalues --- 0.14274 0.14850 0.15898 0.15941 0.15997 Eigenvalues --- 0.15999 0.16000 0.16002 0.16005 0.16007 Eigenvalues --- 0.16023 0.16079 0.16117 0.16347 0.17270 Eigenvalues --- 0.17378 0.19308 0.20354 0.20978 0.22009 Eigenvalues --- 0.22474 0.22739 0.23442 0.23943 0.24084 Eigenvalues --- 0.24258 0.24457 0.24891 0.24993 0.25013 Eigenvalues --- 0.25289 0.25546 0.25970 0.26780 0.27521 Eigenvalues --- 0.28182 0.29168 0.29569 0.30537 0.31500 Eigenvalues --- 0.32646 0.33117 0.33843 0.34098 0.34504 Eigenvalues --- 0.34559 0.34578 0.34627 0.34930 0.35075 Eigenvalues --- 0.35472 0.35500 0.35511 0.35580 0.35633 Eigenvalues --- 0.35659 0.35736 0.35921 0.36107 0.36288 Eigenvalues --- 0.37031 0.39552 0.40246 0.41938 0.42557 Eigenvalues --- 0.42945 0.43363 0.44321 0.45914 0.46212 Eigenvalues --- 0.46744 0.46902 0.47320 0.47496 0.47693 Eigenvalues --- 0.48121 0.49445 0.49519 0.50446 0.52542 Eigenvalues --- 0.53123 0.53324 0.54801 0.56827 0.60724 Eigenvalues --- 0.64418 0.65996 1.29756 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 34 33 32 31 30 29 28 27 26 25 RFO step: Lambda=-2.19936972D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.94800043D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002470 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29779 0.00000 0.00000 -0.00000 -0.00000 3.29779 R2 3.24217 -0.00000 0.00000 0.00000 0.00000 3.24217 R3 2.55464 0.00000 0.00000 0.00000 0.00000 2.55464 R4 2.53213 0.00000 0.00000 -0.00000 -0.00000 2.53213 R5 2.65871 -0.00000 0.00000 0.00000 0.00000 2.65871 R6 1.83934 0.00000 0.00000 -0.00000 -0.00000 1.83934 R7 2.54915 0.00000 0.00000 0.00000 0.00000 2.54915 R8 2.74124 0.00000 0.00000 -0.00000 -0.00000 2.74124 R9 2.53557 -0.00000 0.00000 0.00000 0.00000 2.53557 R10 2.44885 -0.00000 0.00000 0.00000 0.00000 2.44885 R11 2.60878 0.00000 0.00000 -0.00000 -0.00000 2.60878 R12 2.49833 0.00000 0.00000 0.00000 0.00000 2.49833 R13 2.49887 -0.00000 0.00000 -0.00000 -0.00000 2.49887 R14 2.56132 -0.00000 0.00000 -0.00000 -0.00000 2.56132 R15 2.18818 -0.00000 0.00000 -0.00000 -0.00000 2.18818 R16 2.93982 -0.00000 0.00000 -0.00000 -0.00000 2.93982 R17 2.92475 -0.00000 0.00000 0.00000 0.00000 2.92475 R18 2.89469 -0.00000 0.00000 -0.00000 -0.00000 2.89469 R19 2.89268 0.00000 0.00000 0.00000 0.00000 2.89268 R20 2.84854 0.00000 0.00000 0.00000 0.00000 2.84854 R21 2.06949 0.00000 0.00000 -0.00000 -0.00000 2.06949 R22 2.06506 0.00000 0.00000 0.00000 0.00000 2.06506 R23 2.05967 -0.00000 0.00000 -0.00000 -0.00000 2.05967 R24 2.63332 -0.00000 0.00000 0.00000 0.00000 2.63332 R25 2.63704 -0.00000 0.00000 -0.00000 -0.00000 2.63704 R26 2.06065 -0.00000 0.00000 -0.00000 -0.00000 2.06065 R27 2.06429 -0.00000 0.00000 -0.00000 -0.00000 2.06429 R28 2.06364 0.00000 0.00000 -0.00000 -0.00000 2.06364 R29 2.61506 -0.00000 0.00000 -0.00000 -0.00000 2.61506 R30 2.63055 0.00000 0.00000 0.00000 0.00000 2.63055 R31 2.04781 -0.00000 0.00000 -0.00000 -0.00000 2.04781 R32 2.58571 0.00000 0.00000 0.00000 0.00000 2.58571 R33 2.78745 0.00000 0.00000 0.00000 0.00000 2.78745 R34 2.62054 -0.00000 0.00000 0.00000 0.00000 2.62054 R35 2.04592 0.00000 0.00000 0.00000 0.00000 2.04592 R36 2.61807 0.00000 0.00000 -0.00000 -0.00000 2.61807 R37 2.04693 0.00000 0.00000 0.00000 0.00000 2.04693 R38 2.04313 -0.00000 0.00000 -0.00000 -0.00000 2.04313 R39 2.04066 0.00000 0.00000 0.00000 0.00000 2.04066 R40 2.64784 0.00000 0.00000 0.00000 0.00000 2.64784 R41 2.64696 0.00000 0.00000 0.00000 0.00000 2.64696 R42 2.04176 -0.00000 0.00000 0.00000 0.00000 2.04176 R43 2.61873 -0.00000 0.00000 0.00000 0.00000 2.61873 R44 2.04957 0.00000 0.00000 0.00000 0.00000 2.04957 R45 2.62070 -0.00000 0.00000 -0.00000 -0.00000 2.62070 R46 2.04771 0.00000 0.00000 0.00000 0.00000 2.04771 R47 2.64579 -0.00000 0.00000 -0.00000 -0.00000 2.64579 R48 2.04869 -0.00000 0.00000 -0.00000 -0.00000 2.04869 R49 2.64388 -0.00000 0.00000 0.00000 0.00000 2.64388 R50 2.04886 -0.00000 0.00000 -0.00000 -0.00000 2.04886 R51 2.71763 -0.00000 0.00000 -0.00000 -0.00000 2.71763 A1 1.56070 0.00000 0.00000 0.00000 0.00000 1.56070 A2 1.87626 0.00000 0.00000 0.00000 0.00000 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2.11012 A59 2.25167 0.00000 0.00000 -0.00000 -0.00000 2.25166 A60 2.06680 0.00000 0.00000 -0.00000 -0.00000 2.06680 A61 2.08225 0.00000 0.00000 0.00000 0.00000 2.08225 A62 2.13413 -0.00000 0.00000 -0.00000 -0.00000 2.13413 A63 2.11840 0.00000 0.00000 -0.00000 -0.00000 2.11840 A64 2.08476 -0.00000 0.00000 -0.00000 -0.00000 2.08476 A65 2.08003 -0.00000 0.00000 0.00000 0.00000 2.08003 A66 2.00136 -0.00000 0.00000 -0.00000 -0.00000 2.00136 A67 2.12466 -0.00000 0.00000 -0.00000 -0.00000 2.12466 A68 2.15715 0.00000 0.00000 0.00000 0.00000 2.15715 A69 2.10624 -0.00000 0.00000 -0.00000 -0.00000 2.10624 A70 2.09957 -0.00000 0.00000 -0.00000 -0.00000 2.09957 A71 2.07730 0.00000 0.00000 0.00000 0.00000 2.07730 A72 2.10530 -0.00000 0.00000 -0.00000 -0.00000 2.10530 A73 2.07632 -0.00000 0.00000 0.00000 0.00000 2.07632 A74 2.10155 0.00000 0.00000 0.00000 0.00000 2.10155 A75 2.08706 0.00000 0.00000 -0.00000 -0.00000 2.08706 A76 2.10303 -0.00000 0.00000 0.00000 0.00000 2.10303 A77 2.09307 -0.00000 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-0.00000 0.00000 0.00000 0.00000 0.02184 D103 0.00828 -0.00000 0.00000 0.00000 0.00000 0.00828 D104 -3.11988 0.00000 0.00000 0.00000 0.00000 -3.11988 D105 3.13486 0.00000 0.00000 -0.00000 -0.00000 3.13486 D106 -0.00403 0.00000 0.00000 -0.00000 -0.00000 -0.00403 D107 -0.00661 -0.00000 0.00000 -0.00000 -0.00000 -0.00661 D108 3.13769 0.00000 0.00000 -0.00000 -0.00000 3.13768 D109 -0.00445 0.00000 0.00000 -0.00000 -0.00000 -0.00445 D110 -3.13934 0.00000 0.00000 0.00000 0.00000 -3.13934 D111 3.12388 -0.00000 0.00000 -0.00000 -0.00000 3.12388 D112 -0.01101 -0.00000 0.00000 -0.00000 -0.00000 -0.01101 D113 0.00115 0.00000 0.00000 0.00000 0.00000 0.00115 D114 -3.13882 0.00000 0.00000 0.00000 0.00000 -3.13882 D115 3.14000 0.00000 0.00000 0.00000 0.00000 3.14000 D116 0.00003 -0.00000 0.00000 0.00000 0.00000 0.00003 D117 -0.00112 -0.00000 0.00000 -0.00000 -0.00000 -0.00112 D118 -3.13950 0.00000 0.00000 0.00000 0.00000 -3.13950 D119 3.13381 -0.00000 0.00000 -0.00000 -0.00000 3.13380 D120 -0.00457 -0.00000 0.00000 -0.00000 -0.00000 -0.00457 D121 0.00277 -0.00000 0.00000 -0.00000 -0.00000 0.00277 D122 3.14114 -0.00000 0.00000 -0.00000 -0.00000 3.14114 D123 -3.14044 -0.00000 0.00000 0.00000 0.00000 -3.14044 D124 -0.00206 -0.00000 0.00000 -0.00000 -0.00000 -0.00206 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000155 0.000006 NO RMS Displacement 0.000025 0.000004 NO Predicted change in Energy=-9.232328D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.754068 -1.556151 2.612432 2 9 0 -3.553496 -0.916302 1.743576 3 9 0 -6.941341 -0.984610 -1.483162 4 8 0 -0.784394 0.301689 -1.226881 5 7 0 -2.197469 2.004091 0.781205 6 7 0 1.567655 -1.039561 0.239333 7 7 0 -1.989655 2.741069 -0.329358 8 7 0 -3.821809 3.467811 0.764173 9 7 0 8.692211 0.789807 -1.727321 10 6 0 -1.505906 -0.181837 -0.120053 11 6 0 -0.868395 -1.541087 0.287601 12 6 0 -1.382547 0.832749 1.042189 13 6 0 -2.976641 -0.398241 -0.489562 14 6 0 -0.781965 -2.492243 -0.908644 15 6 0 0.496942 -1.353662 0.898281 16 6 0 -3.934256 -0.760056 0.455894 17 6 0 -3.422264 -0.242408 -1.802744 18 6 0 2.666616 -0.934880 1.068267 19 6 0 -5.270398 -0.963008 0.158364 20 6 0 -4.754782 -0.437319 -2.155092 21 6 0 -3.298942 2.440007 1.411335 22 6 0 2.412615 -1.177119 2.390783 23 6 0 -5.654073 -0.794290 -1.163507 24 6 0 3.971120 -0.574309 0.481717 25 6 0 -2.987399 3.607756 -0.294721 26 6 0 5.155693 -0.667704 1.224255 27 6 0 4.030126 -0.128779 -0.844939 28 6 0 6.372317 -0.315721 0.661855 29 6 0 5.242489 0.224198 -1.418380 30 6 0 6.417056 0.132571 -0.663776 31 6 0 7.677346 0.496649 -1.253069 32 1 0 -1.521973 -1.972909 1.052890 33 1 0 -0.337301 1.141091 1.123171 34 1 0 -1.711327 0.407176 1.990207 35 1 0 -0.120404 -2.072944 -1.667327 36 1 0 -1.770857 -2.649589 -1.345237 37 1 0 -0.384177 -3.457692 -0.588949 38 1 0 -1.022315 1.238080 -1.344993 39 1 0 -2.696934 0.030359 -2.560242 40 1 0 -5.980193 -1.239396 0.927742 41 1 0 -5.097971 -0.317339 -3.175448 42 1 0 -3.666334 1.987491 2.321939 43 1 0 3.091414 -1.146314 3.230071 44 1 0 -3.109531 4.364473 -1.056191 45 1 0 5.133603 -1.029563 2.246456 46 1 0 3.112405 -0.061357 -1.417163 47 1 0 7.287295 -0.391124 1.238432 48 1 0 5.285676 0.571262 -2.444632 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.440656 0.000000 3 F 8.736124 4.679102 0.000000 4 O 4.534176 4.239699 6.295096 0.000000 5 N 4.973960 3.360605 6.046819 2.987869 0.000000 6 N 2.561325 5.338926 8.681764 3.079102 4.871715 7 N 5.886275 4.485423 6.303264 2.865096 1.348952 8 N 7.042364 4.500186 5.882691 4.818144 2.186606 9 N 9.346181 12.841935 15.735823 9.502355 11.240655 10 C 3.802985 2.864468 5.660959 1.406928 2.463495 11 C 2.835040 3.117690 6.350271 2.386742 3.818163 12 C 3.568981 2.874743 6.370273 2.405928 1.450604 13 C 4.988117 2.363907 4.129154 2.416504 2.827218 14 C 3.953940 4.147197 6.367176 2.811998 5.007620 15 C 1.745116 4.160752 7.818920 2.983005 4.306746 16 C 5.221571 1.351856 3.585097 3.725677 3.280666 17 C 6.217832 3.612165 3.610664 2.754273 3.636437 18 C 2.535402 6.256691 9.941081 4.325076 5.690279 19 C 6.532110 2.337270 2.342461 4.862365 4.316770 20 C 7.370786 4.107569 2.352033 4.143873 4.595887 21 C 5.817112 3.382306 5.776953 4.225581 1.341764 22 C 1.715684 6.006778 10.126252 5.049280 5.827839 23 C 7.476791 3.588654 1.339948 4.991889 4.853962 24 C 3.981630 7.637349 11.095535 5.128508 6.692483 25 C 7.008284 4.994219 6.175426 4.080715 2.086468 26 C 4.700072 8.728199 12.400353 6.498648 7.836056 27 C 4.972259 8.051827 11.023286 4.848792 6.780591 28 C 6.075207 10.002628 13.501925 7.427451 8.879020 29 C 6.289913 9.416372 12.243819 6.030422 7.959847 30 C 6.756830 10.310547 13.430050 7.225411 8.933117 31 C 8.190718 11.709318 14.695342 8.464027 10.194245 32 H 2.790379 2.391767 6.064474 3.303812 4.043097 33 H 3.268654 3.868033 7.411134 2.535198 2.078926 34 H 3.212474 2.281668 6.430739 3.349625 2.061106 35 H 4.398648 4.975761 6.909672 2.504747 5.189578 36 H 4.820165 3.965205 5.433699 3.114026 5.134247 37 H 3.893623 4.684434 7.064853 3.834068 5.915778 38 H 5.159890 4.537345 6.324105 0.973337 2.547249 39 H 6.417397 4.489178 4.495025 2.347186 3.912845 40 H 6.949013 2.580471 2.607907 5.832124 4.985046 41 H 8.323495 5.190468 2.589806 4.773579 5.427436 42 H 5.672895 2.962980 5.834196 4.872538 2.128780 43 H 2.452067 6.813032 11.085887 6.081367 6.625276 44 H 7.964921 5.993529 6.593767 4.684187 3.127185 45 H 4.426235 8.702379 12.637893 6.989921 8.068124 46 H 4.902428 7.426671 10.096264 3.918297 6.106853 47 H 6.777036 10.865253 14.498736 8.468171 9.793204 48 H 7.115845 9.893680 12.363054 6.196881 8.273843 6 7 8 9 10 6 N 0.000000 7 N 5.222167 0.000000 8 N 7.045437 2.254052 0.000000 9 N 7.614041 10.948241 13.037636 0.000000 10 C 3.211173 2.970050 4.411937 10.369619 0.000000 11 C 2.487609 4.469309 5.834281 10.044808 1.555687 12 C 3.585222 2.427221 3.601505 10.448578 1.547711 13 C 4.646849 3.294704 4.151207 11.794305 1.531806 14 C 2.991463 5.402003 6.896463 10.059925 2.546358 15 C 1.295877 4.945410 6.474272 8.868522 2.534084 16 C 5.513262 4.081173 4.240583 12.907215 2.561823 17 C 5.450213 3.622757 4.529285 12.158605 2.550989 18 C 1.380509 6.094819 7.847026 6.862773 4.403308 19 C 6.838962 4.972055 4.700805 14.197980 3.854756 20 C 6.787428 4.591446 4.964130 13.509643 3.842115 21 C 6.096290 2.198837 1.322343 12.504483 3.526215 22 C 2.315516 6.490865 7.942875 7.762790 4.759169 23 C 7.360806 5.159702 5.023808 14.444484 4.321016 24 C 2.460051 6.868800 8.783408 5.387891 5.523946 25 C 6.529264 1.322059 1.355390 12.099854 4.072634 26 C 3.739300 8.067803 9.894933 4.831470 6.813232 27 C 2.840586 6.688767 8.785077 4.832954 5.583540 28 C 4.877216 8.958183 10.874087 3.508884 7.918062 29 C 4.224867 7.734631 9.871477 3.509408 6.884138 30 C 5.070126 8.808455 10.862652 2.596040 7.947818 31 C 6.474220 9.967025 12.046893 1.157933 9.277726 32 H 3.328485 4.934665 5.913885 10.940372 2.141026 33 H 3.027420 2.720302 4.205270 9.475273 2.159023 34 H 3.988776 3.302257 3.914687 11.054412 2.200530 35 H 2.748231 5.334696 7.093134 9.266128 2.808907 36 H 4.030969 5.489906 6.788122 11.020491 2.767864 37 H 3.216062 6.408555 7.849258 10.085532 3.494190 38 H 3.795482 2.055781 4.154208 9.732376 1.936622 39 H 5.212396 3.581206 4.912551 11.444787 2.723618 40 H 7.581810 5.774841 5.181040 15.048138 4.715458 41 H 7.524155 5.207275 5.610398 13.910139 4.717704 42 H 6.394915 3.226222 2.154566 13.060038 3.916217 43 H 3.358237 7.321103 8.669686 7.726140 5.769654 44 H 7.263473 2.101868 2.150597 12.349484 4.910896 45 H 4.092020 8.461282 10.130298 5.636019 7.099443 46 H 2.467208 5.921818 8.080630 5.652868 4.798521 47 H 5.842341 9.916168 11.769812 3.487704 8.899981 48 H 4.860257 7.881173 10.081305 3.488091 7.217785 11 12 13 14 15 11 C 0.000000 12 C 2.543394 0.000000 13 C 2.520869 2.530363 0.000000 14 C 1.530741 3.901541 3.062201 0.000000 15 C 1.507383 2.886795 3.860663 2.489366 0.000000 16 C 3.168255 3.064636 1.393493 3.846996 4.492615 17 C 3.546598 3.661974 1.395460 3.582227 4.887801 18 C 3.670590 4.418248 5.878874 4.269223 2.216249 19 C 4.441679 4.372789 2.449508 4.860360 5.827719 20 C 4.721128 4.817432 2.436658 4.643233 6.143563 21 C 4.797859 2.528263 3.431172 6.003712 5.391093 22 C 3.914188 4.501280 6.160123 4.777144 2.434857 23 C 5.056296 5.075262 2.789211 5.165795 6.511440 24 C 4.938952 5.563784 7.017533 5.310686 3.584805 25 C 5.598202 3.473261 4.010748 6.515430 6.178961 26 C 6.158713 6.710669 8.315325 6.567646 4.720250 27 C 5.222333 5.812298 7.020946 5.361551 4.125838 28 C 7.353196 7.848665 9.419956 7.641168 5.971034 29 C 6.585552 7.093365 8.294831 6.628191 5.511513 30 C 7.535518 8.014634 9.410295 7.666518 6.300528 31 C 8.919401 9.352157 10.718732 8.978421 7.720762 32 H 1.095126 2.809141 2.640984 2.159846 2.117401 33 H 2.859076 1.092781 3.454934 4.186539 2.640139 34 H 2.721237 1.089930 2.898098 4.204008 3.028086 35 H 2.159654 4.168637 3.514235 1.090446 2.735109 36 H 2.170109 4.239961 2.693448 1.092373 3.443212 37 H 2.162448 4.697365 4.011357 1.092032 2.723080 38 H 3.226891 2.447998 2.688624 3.763440 3.749339 39 H 3.731382 3.917774 2.132991 3.571890 4.906907 40 H 5.160550 5.044327 3.426020 5.653628 6.478210 41 H 5.601749 5.737207 3.423532 5.338213 6.998020 42 H 4.941443 2.861271 3.751257 6.230912 5.524760 43 H 4.949148 5.359090 7.156576 5.826110 3.494500 44 H 6.457872 4.456315 4.798143 7.242506 7.037306 45 H 6.334252 6.883217 8.582565 6.862072 4.839550 46 H 4.576307 5.201195 6.168502 4.618865 3.724510 47 H 8.291065 8.757998 10.408381 8.610318 6.866664 48 H 7.056890 7.529375 8.545649 6.968542 6.149176 16 17 18 19 20 16 C 0.000000 17 C 2.373087 0.000000 18 C 6.631522 6.767325 0.000000 19 C 1.383831 2.789410 7.989050 0.000000 20 C 2.755843 1.392028 8.106464 2.427815 0.000000 21 C 3.399543 4.188181 6.862612 4.127600 4.808105 22 C 6.648346 7.246044 1.368299 8.003638 8.519615 23 C 2.362499 2.386245 8.615941 1.386728 1.385422 24 C 7.907600 7.745389 1.475053 9.255339 9.116627 25 C 4.531859 4.157765 7.379781 5.129255 4.790330 26 C 9.122833 9.106313 2.508230 10.484594 10.473326 27 C 8.094570 7.514547 2.483811 9.391608 8.887423 28 C 10.318202 10.100170 3.778987 11.671559 11.478775 29 C 9.417766 8.685816 3.763243 10.696559 10.046182 30 C 10.449885 9.912117 4.266758 11.767446 11.285333 31 C 11.803778 11.137760 5.704848 13.105985 12.499750 32 H 2.765235 3.841925 4.315324 3.983814 4.806270 33 H 4.122827 4.471246 3.651875 5.449177 5.722981 34 H 2.942442 4.211382 4.670917 4.230844 5.211458 35 H 4.558203 3.777761 4.067695 5.575621 4.938688 36 H 3.390384 2.954823 5.334453 4.165593 3.801817 37 H 4.579520 4.587082 4.291653 5.536884 5.538740 38 H 3.964233 2.856770 4.914651 5.015086 4.170675 39 H 3.354519 1.083656 6.547170 3.873024 2.148861 40 H 2.153663 3.872020 8.653310 1.082655 3.413037 41 H 3.838864 2.167470 8.870135 3.400136 1.083191 42 H 3.332104 4.695213 7.086480 3.994937 5.206556 43 H 7.563418 8.280959 2.213268 8.910045 9.542822 44 H 5.406235 4.677446 8.121597 5.875929 5.193424 45 H 9.246882 9.498342 2.735529 10.611683 10.839951 46 H 7.324750 6.548538 2.671916 8.577100 7.910658 47 H 11.254851 11.133980 4.655674 12.617022 12.511184 48 H 9.756670 8.769396 4.633401 10.979994 10.095140 21 22 23 24 25 21 C 0.000000 22 C 6.831163 0.000000 23 C 4.757849 8.823320 0.000000 24 C 7.924903 2.537094 9.767266 0.000000 25 C 2.090771 7.698513 5.219574 8.155582 0.000000 26 C 9.009646 3.024032 11.071064 1.401177 9.321845 27 C 8.087315 3.766332 9.712265 1.400713 7.969321 28 C 10.084096 4.405728 12.173537 2.421789 10.193772 29 C 9.266776 4.947888 10.947024 2.421644 8.968953 30 C 10.199557 5.203956 12.116969 2.791852 10.032790 31 C 11.461003 6.617896 13.394076 4.229958 11.150525 32 H 4.770736 4.231337 4.834853 5.697051 5.925146 33 H 3.246773 3.813525 6.102676 4.681512 3.888170 34 H 2.643485 4.435915 5.189863 5.960625 4.134364 35 H 6.320442 4.866922 5.701779 4.858483 6.509536 36 H 5.986461 5.798917 4.307497 6.372977 6.460490 37 H 6.876034 4.679942 5.932590 5.331869 7.535509 38 H 3.771605 5.620315 5.061289 5.617474 3.252690 39 H 4.684255 7.216518 3.372771 7.354052 4.244376 40 H 4.578316 8.519600 2.162821 9.983481 5.826330 41 H 5.646064 9.387814 2.141177 9.782091 5.306551 42 H 1.081178 6.853693 4.882391 8.263168 3.151685 43 H 7.550242 1.079872 9.793416 2.941857 8.483944 44 H 3.134985 8.548974 5.753178 8.768828 1.080451 45 H 9.156591 2.728806 11.316234 2.161695 9.690871 46 H 7.440604 4.029278 8.800719 2.146220 7.206239 47 H 10.959635 5.070326 13.168555 3.406345 11.131528 48 H 9.594601 5.890038 11.098834 3.406452 9.071173 26 27 28 29 30 26 C 0.000000 27 C 2.416384 0.000000 28 C 1.385771 2.791278 0.000000 29 C 2.790438 1.386813 2.428044 0.000000 30 C 2.407517 2.408020 1.400094 1.399082 0.000000 31 C 3.721772 3.722895 2.455602 2.455624 1.438107 32 H 6.806184 6.150477 8.075827 7.529435 8.390957 33 H 5.784025 4.955850 6.881431 6.199535 7.059152 34 H 6.992711 6.425696 8.223891 7.746450 8.555094 35 H 6.178441 4.656500 7.118169 5.839473 6.972071 36 H 7.649003 6.344775 8.705551 7.579645 8.674486 37 H 6.462345 5.534732 7.555574 6.775222 7.691056 38 H 6.957070 5.257900 7.818076 6.346740 7.551850 39 H 8.744911 6.944129 9.630835 8.023457 9.309771 40 H 11.154492 10.226551 12.389849 11.558329 12.574060 41 H 11.163233 9.422790 12.095139 10.502650 11.794353 42 H 9.278100 8.587387 10.432410 9.821727 10.678482 43 H 2.917809 4.303751 4.248522 5.302219 5.278019 44 H 9.941688 8.438521 10.712671 9.328949 10.431627 45 H 1.084585 3.403793 2.134232 3.874893 3.386334 46 H 3.394079 1.083604 3.874796 2.149140 3.394984 47 H 2.149517 3.875359 1.084118 3.408592 2.156378 48 H 3.874619 2.150693 3.408488 1.084211 2.154975 31 32 33 34 35 31 C 0.000000 32 H 9.800185 0.000000 33 H 8.384295 3.332474 0.000000 34 H 9.933480 2.564999 1.782786 0.000000 35 H 8.220664 3.061696 4.261918 4.696763 0.000000 36 H 9.958707 2.504167 4.745247 4.524659 1.777711 37 H 9.003667 2.488935 4.907378 4.832244 1.774825 38 H 8.731682 4.038558 2.563295 3.505523 3.446770 39 H 10.466701 4.295153 4.513217 4.671188 3.443790 40 H 13.939087 4.519892 6.127572 4.697153 6.462686 41 H 12.944762 5.779924 6.577927 6.219186 5.489331 42 H 11.986759 4.679053 3.638117 2.535645 6.706340 43 H 6.620321 5.167854 4.628968 5.197780 5.929496 44 H 11.461045 6.865200 4.777558 5.186107 7.123813 45 H 4.587661 6.827239 5.992020 6.998782 6.634073 46 H 4.601846 5.588618 4.449680 5.924363 3.815772 47 H 2.673547 8.952076 7.777881 9.065188 8.133016 48 H 2.673103 8.065330 6.683697 8.285697 6.068091 36 37 38 39 40 36 H 0.000000 37 H 1.774228 0.000000 38 H 3.959076 4.798865 0.000000 39 H 3.084798 4.626159 2.395782 0.000000 40 H 4.987342 6.207784 5.990306 4.955613 0.000000 41 H 4.456316 6.226689 4.730843 2.502869 4.297054 42 H 6.208343 6.992556 4.582449 5.348439 4.208388 43 H 6.843607 5.657483 6.598433 8.271473 9.359671 44 H 7.146514 8.296514 3.770174 4.606187 6.601519 45 H 7.949610 6.661924 7.479040 9.249059 11.193725 46 H 5.527238 4.944402 4.334703 5.921441 9.463704 47 H 9.686388 8.461361 8.853135 10.690762 13.298207 48 H 7.834360 7.198837 6.437748 8.001750 11.898369 41 42 43 44 45 41 H 0.000000 42 H 6.130505 0.000000 43 H 10.429953 7.504172 0.000000 44 H 5.510401 4.167953 9.337694 0.000000 45 H 11.601268 9.303075 2.269728 10.390012 0.000000 46 H 8.400438 8.008119 4.772249 7.644001 4.294738 47 H 13.148482 11.261162 4.705566 11.660831 2.462134 48 H 10.447192 10.240332 6.321955 9.316422 4.959040 46 47 48 46 H 0.000000 47 H 4.958895 0.000000 48 H 2.485761 4.300887 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2893852 0.0618056 0.0598614 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3108.1296608587 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : TetraHydroFuran, Eps= 7.425700 Eps(inf)= 1.974025 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-44069.chk" B after Tr= 0.000000 0.000001 -0.000000 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= 41270043. Iteration 1 A*A^-1 deviation from unit magnitude is 3.11D-15 for 2800. Iteration 1 A*A^-1 deviation from orthogonality is 2.25D-15 for 1361 250. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 2800. Iteration 1 A^-1*A deviation from orthogonality is 2.15D-15 for 3368 2810. Error on total polarization charges = 0.00945 SCF Done: E(RM062X) = -1794.88001253 A.U. after 3 cycles NFock= 3 Conv=0.86D-08 -V/T= 2.0070 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000506 -0.000003280 -0.000001902 2 9 0.000000369 -0.000002428 -0.000000400 3 9 -0.000000152 0.000001269 0.000000056 4 8 -0.000000272 0.000001456 0.000000582 5 7 -0.000000082 -0.000001081 0.000002493 6 7 0.000000192 -0.000000267 -0.000001286 7 7 -0.000000375 0.000000332 0.000004043 8 7 -0.000000167 -0.000000859 0.000005171 9 7 -0.000000234 0.000002758 -0.000000420 10 6 0.000000081 0.000000060 0.000000169 11 6 0.000000186 -0.000000370 -0.000001595 12 6 0.000000138 -0.000001361 0.000001403 13 6 -0.000000016 0.000000331 0.000000188 14 6 0.000000035 0.000001013 -0.000002789 15 6 0.000000098 -0.000001035 -0.000001690 16 6 0.000000182 -0.000000894 -0.000000096 17 6 -0.000000389 0.000001923 0.000000241 18 6 0.000000599 -0.000001049 -0.000001402 19 6 -0.000000035 -0.000000619 -0.000000317 20 6 -0.000000295 0.000002247 0.000000378 21 6 0.000000142 -0.000002167 0.000003781 22 6 0.000000487 -0.000002682 -0.000001978 23 6 -0.000000113 0.000000968 0.000000143 24 6 0.000000010 -0.000000345 -0.000001262 25 6 -0.000000122 -0.000000317 0.000004739 26 6 0.000000021 -0.000001054 -0.000001639 27 6 -0.000000117 0.000001191 -0.000000544 28 6 0.000000130 -0.000000242 -0.000001347 29 6 -0.000000243 0.000002001 -0.000000489 30 6 0.000000091 0.000001315 -0.000000897 31 6 -0.000000584 0.000002064 -0.000000397 32 1 0.000000299 -0.000001436 -0.000002042 33 1 0.000000051 -0.000001430 0.000001590 34 1 0.000000269 -0.000002618 0.000000900 35 1 -0.000000116 0.000002014 -0.000002416 36 1 -0.000000047 0.000001479 -0.000002841 37 1 0.000000169 0.000000668 -0.000004065 38 1 -0.000000317 0.000001529 0.000001793 39 1 -0.000000426 0.000002908 0.000000605 40 1 0.000000271 -0.000001614 -0.000000393 41 1 -0.000000495 0.000003474 0.000000594 42 1 0.000000157 -0.000003187 0.000003232 43 1 0.000000617 -0.000003727 -0.000001790 44 1 -0.000000555 0.000001071 0.000005985 45 1 0.000000462 -0.000002281 -0.000001950 46 1 -0.000000186 0.000001877 -0.000000518 47 1 0.000000223 -0.000000899 -0.000001525 48 1 -0.000000447 0.000003294 -0.000000098 ------------------------------------------------------------------- Cartesian Forces: Max 0.000005985 RMS 0.000001630 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000582 RMS 0.000000131 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 35 DE= -1.09D-11 DEPred=-9.23D-12 R= 1.18D+00 Trust test= 1.18D+00 RLast= 8.67D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 0 0 -1 -1 -1 0 -1 0 0 -1 -1 0 -1 -1 0 0 0 0 ITU= 0 -1 0 0 0 0 0 -1 1 1 0 1 0 0 0 Eigenvalues --- 0.00045 0.00310 0.00446 0.00529 0.00563 Eigenvalues --- 0.00852 0.00923 0.01278 0.01483 0.01501 Eigenvalues --- 0.01558 0.01814 0.01945 0.02089 0.02105 Eigenvalues --- 0.02147 0.02157 0.02185 0.02189 0.02192 Eigenvalues --- 0.02200 0.02209 0.02213 0.02237 0.02248 Eigenvalues --- 0.02259 0.02273 0.02282 0.02312 0.02490 Eigenvalues --- 0.02505 0.02610 0.02800 0.03028 0.04033 Eigenvalues --- 0.04875 0.05155 0.05252 0.05630 0.05641 Eigenvalues --- 0.05720 0.05832 0.06666 0.06884 0.07068 Eigenvalues --- 0.07784 0.08320 0.08422 0.09246 0.12485 Eigenvalues --- 0.14511 0.15086 0.15901 0.15948 0.15997 Eigenvalues --- 0.15998 0.16001 0.16002 0.16006 0.16007 Eigenvalues --- 0.16021 0.16093 0.16113 0.16366 0.17299 Eigenvalues --- 0.17554 0.19598 0.20448 0.21306 0.22010 Eigenvalues --- 0.22507 0.22744 0.23450 0.23965 0.24095 Eigenvalues --- 0.24367 0.24554 0.24901 0.24995 0.25038 Eigenvalues --- 0.25307 0.25559 0.25974 0.26925 0.27539 Eigenvalues --- 0.28345 0.29166 0.29564 0.30598 0.31520 Eigenvalues --- 0.32703 0.33346 0.33892 0.34148 0.34532 Eigenvalues --- 0.34571 0.34582 0.34653 0.34940 0.35212 Eigenvalues --- 0.35472 0.35498 0.35519 0.35589 0.35639 Eigenvalues --- 0.35665 0.35745 0.35938 0.36108 0.36322 Eigenvalues --- 0.37142 0.39479 0.40391 0.41986 0.42549 Eigenvalues --- 0.43027 0.43420 0.44582 0.45914 0.46319 Eigenvalues --- 0.46747 0.46876 0.47333 0.47515 0.47699 Eigenvalues --- 0.48139 0.49476 0.49818 0.50529 0.52679 Eigenvalues --- 0.53221 0.53331 0.54854 0.56820 0.60879 Eigenvalues --- 0.64545 0.65931 1.29700 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 35 34 33 32 31 30 29 28 27 26 RFO step: Lambda=-4.17440232D-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: 0.15319 0.84681 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00002209 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29779 -0.00000 0.00000 0.00000 0.00000 3.29779 R2 3.24217 0.00000 -0.00000 -0.00000 -0.00000 3.24217 R3 2.55464 0.00000 -0.00000 0.00000 0.00000 2.55464 R4 2.53213 -0.00000 0.00000 0.00000 0.00000 2.53213 R5 2.65871 0.00000 -0.00000 -0.00000 -0.00000 2.65871 R6 1.83934 -0.00000 0.00000 -0.00000 0.00000 1.83934 R7 2.54915 -0.00000 -0.00000 0.00000 -0.00000 2.54915 R8 2.74124 -0.00000 0.00000 0.00000 0.00000 2.74124 R9 2.53557 0.00000 -0.00000 -0.00000 -0.00000 2.53557 R10 2.44885 0.00000 -0.00000 -0.00000 -0.00000 2.44885 R11 2.60878 0.00000 0.00000 0.00000 0.00000 2.60878 R12 2.49833 -0.00000 -0.00000 0.00000 -0.00000 2.49833 R13 2.49887 0.00000 0.00000 -0.00000 0.00000 2.49887 R14 2.56132 0.00000 0.00000 -0.00000 0.00000 2.56132 R15 2.18818 0.00000 0.00000 -0.00000 0.00000 2.18818 R16 2.93982 0.00000 0.00000 -0.00000 0.00000 2.93982 R17 2.92475 0.00000 -0.00000 -0.00000 -0.00000 2.92475 R18 2.89469 0.00000 0.00000 -0.00000 0.00000 2.89469 R19 2.89268 0.00000 -0.00000 0.00000 -0.00000 2.89268 R20 2.84854 -0.00000 -0.00000 0.00000 -0.00000 2.84854 R21 2.06949 0.00000 0.00000 -0.00000 0.00000 2.06949 R22 2.06506 -0.00000 -0.00000 0.00000 0.00000 2.06506 R23 2.05967 0.00000 0.00000 0.00000 0.00000 2.05967 R24 2.63332 0.00000 -0.00000 -0.00000 -0.00000 2.63332 R25 2.63704 0.00000 0.00000 -0.00000 0.00000 2.63704 R26 2.06065 0.00000 0.00000 -0.00000 0.00000 2.06065 R27 2.06429 0.00000 0.00000 -0.00000 0.00000 2.06429 R28 2.06364 -0.00000 0.00000 0.00000 0.00000 2.06364 R29 2.61506 0.00000 0.00000 0.00000 0.00000 2.61506 R30 2.63055 -0.00000 -0.00000 -0.00000 -0.00000 2.63055 R31 2.04781 0.00000 0.00000 -0.00000 0.00000 2.04781 R32 2.58571 -0.00000 -0.00000 0.00000 0.00000 2.58571 R33 2.78745 -0.00000 -0.00000 0.00000 0.00000 2.78745 R34 2.62054 -0.00000 -0.00000 -0.00000 -0.00000 2.62054 R35 2.04592 -0.00000 -0.00000 -0.00000 -0.00000 2.04592 R36 2.61807 -0.00000 0.00000 0.00000 0.00000 2.61807 R37 2.04693 -0.00000 -0.00000 0.00000 -0.00000 2.04693 R38 2.04313 0.00000 0.00000 -0.00000 0.00000 2.04313 R39 2.04066 0.00000 -0.00000 0.00000 -0.00000 2.04066 R40 2.64784 -0.00000 -0.00000 0.00000 0.00000 2.64784 R41 2.64696 -0.00000 -0.00000 0.00000 0.00000 2.64696 R42 2.04176 0.00000 -0.00000 -0.00000 -0.00000 2.04176 R43 2.61873 0.00000 -0.00000 -0.00000 -0.00000 2.61873 R44 2.04957 0.00000 -0.00000 0.00000 -0.00000 2.04957 R45 2.62070 -0.00000 0.00000 -0.00000 0.00000 2.62070 R46 2.04771 -0.00000 -0.00000 0.00000 -0.00000 2.04771 R47 2.64579 -0.00000 0.00000 -0.00000 0.00000 2.64579 R48 2.04869 0.00000 0.00000 -0.00000 -0.00000 2.04869 R49 2.64388 -0.00000 -0.00000 -0.00000 -0.00000 2.64388 R50 2.04886 0.00000 0.00000 -0.00000 -0.00000 2.04886 R51 2.71763 -0.00000 0.00000 -0.00000 -0.00000 2.71763 A1 1.56070 -0.00000 -0.00000 -0.00000 -0.00000 1.56070 A2 1.87626 0.00000 -0.00000 -0.00000 -0.00000 1.87626 A3 2.09755 0.00000 0.00000 0.00000 0.00000 2.09755 A4 1.91305 0.00000 0.00000 -0.00000 0.00000 1.91305 A5 2.26402 -0.00000 0.00000 0.00000 0.00000 2.26402 A6 1.95065 0.00000 0.00000 -0.00000 0.00000 1.95065 A7 1.79294 0.00000 0.00000 -0.00000 -0.00000 1.79294 A8 1.79177 -0.00000 -0.00000 0.00000 -0.00000 1.79177 A9 1.87158 0.00000 0.00000 0.00000 0.00000 1.87158 A10 1.90138 0.00000 0.00000 0.00000 0.00000 1.90138 A11 1.92961 -0.00000 -0.00000 0.00000 0.00000 1.92961 A12 1.92125 -0.00000 -0.00000 -0.00000 -0.00000 1.92125 A13 1.91053 0.00000 -0.00000 0.00000 -0.00000 1.91053 A14 1.92867 0.00000 0.00000 -0.00000 0.00000 1.92867 A15 1.94042 0.00000 -0.00000 0.00000 0.00000 1.94042 A16 1.94841 -0.00000 0.00000 -0.00000 -0.00000 1.94841 A17 1.85779 -0.00000 -0.00000 -0.00000 -0.00000 1.85779 A18 1.92060 0.00000 0.00000 -0.00000 0.00000 1.92060 A19 1.91218 -0.00000 -0.00000 0.00000 0.00000 1.91218 A20 1.88230 0.00000 -0.00000 -0.00000 -0.00000 1.88230 A21 1.92779 0.00000 0.00000 0.00000 0.00000 1.92779 A22 1.89952 -0.00000 0.00000 0.00000 0.00000 1.89952 A23 1.87792 -0.00000 -0.00000 -0.00000 -0.00000 1.87792 A24 1.89321 -0.00000 0.00000 0.00000 0.00000 1.89321 A25 1.95321 -0.00000 -0.00000 -0.00000 -0.00000 1.95321 A26 1.91160 0.00000 -0.00000 0.00000 -0.00000 1.91160 A27 2.13273 0.00000 0.00000 0.00000 0.00000 2.13273 A28 2.11511 -0.00000 -0.00000 -0.00000 -0.00000 2.11511 A29 2.03535 -0.00000 0.00000 -0.00000 -0.00000 2.03535 A30 1.91670 -0.00000 0.00000 0.00000 0.00000 1.91670 A31 1.92914 0.00000 -0.00000 0.00000 0.00000 1.92914 A32 1.91892 0.00000 0.00000 -0.00000 0.00000 1.91892 A33 1.90342 -0.00000 -0.00000 0.00000 -0.00000 1.90342 A34 1.89931 -0.00000 -0.00000 -0.00000 -0.00000 1.89931 A35 1.89591 -0.00000 -0.00000 -0.00000 -0.00000 1.89591 A36 1.98871 -0.00000 -0.00000 0.00000 -0.00000 1.98871 A37 2.11410 -0.00000 -0.00000 -0.00000 -0.00000 2.11410 A38 2.18037 0.00000 0.00000 -0.00000 0.00000 2.18037 A39 2.07456 0.00000 0.00000 0.00000 0.00000 2.07456 A40 2.04856 0.00000 -0.00000 -0.00000 -0.00000 2.04856 A41 2.16003 -0.00000 -0.00000 0.00000 -0.00000 2.16003 A42 2.12733 0.00000 0.00000 0.00000 0.00000 2.12733 A43 2.06255 -0.00000 -0.00000 0.00000 0.00000 2.06255 A44 2.09328 0.00000 0.00000 -0.00000 -0.00000 2.09328 A45 2.00332 -0.00000 -0.00000 0.00000 -0.00000 2.00332 A46 2.07576 0.00000 -0.00000 -0.00000 -0.00000 2.07576 A47 2.20407 0.00000 0.00000 0.00000 0.00000 2.20407 A48 2.04232 0.00000 0.00000 -0.00000 0.00000 2.04232 A49 2.11491 -0.00000 -0.00000 -0.00000 -0.00000 2.11491 A50 2.12595 0.00000 0.00000 0.00000 0.00000 2.12595 A51 2.06721 0.00000 0.00000 0.00000 0.00000 2.06721 A52 2.12494 -0.00000 0.00000 0.00000 0.00000 2.12494 A53 2.09104 0.00000 -0.00000 -0.00000 -0.00000 2.09104 A54 1.92546 -0.00000 -0.00000 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-0.00000 -0.00000 -3.13882 D115 3.14000 -0.00000 -0.00000 0.00000 -0.00000 3.14000 D116 0.00003 0.00000 -0.00000 0.00000 -0.00000 0.00003 D117 -0.00112 0.00000 0.00000 0.00000 0.00000 -0.00112 D118 -3.13950 0.00000 -0.00000 0.00000 -0.00000 -3.13950 D119 3.13380 0.00000 0.00000 -0.00000 0.00000 3.13380 D120 -0.00457 0.00000 0.00000 0.00000 0.00000 -0.00457 D121 0.00277 0.00000 0.00000 -0.00000 -0.00000 0.00277 D122 3.14114 0.00000 0.00000 -0.00000 0.00000 3.14114 D123 -3.14044 0.00000 -0.00000 0.00000 -0.00000 -3.14044 D124 -0.00206 0.00000 0.00000 -0.00000 0.00000 -0.00206 Item Value Threshold Converged? Maximum Force 0.000001 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000144 0.000006 NO RMS Displacement 0.000022 0.000004 NO Predicted change in Energy=-7.497920D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.754066 -1.556152 2.612427 2 9 0 -3.553498 -0.916309 1.743571 3 9 0 -6.941340 -0.984608 -1.483169 4 8 0 -0.784394 0.301696 -1.226879 5 7 0 -2.197471 2.004088 0.781214 6 7 0 1.567656 -1.039562 0.239330 7 7 0 -1.989661 2.741069 -0.329347 8 7 0 -3.821805 3.467815 0.764198 9 7 0 8.692214 0.789798 -1.727324 10 6 0 -1.505907 -0.181836 -0.120054 11 6 0 -0.868395 -1.541087 0.287595 12 6 0 -1.382549 0.832746 1.042193 13 6 0 -2.976641 -0.398240 -0.489564 14 6 0 -0.781964 -2.492238 -0.908654 15 6 0 0.496942 -1.353664 0.898276 16 6 0 -3.934257 -0.760058 0.455890 17 6 0 -3.422264 -0.242402 -1.802746 18 6 0 2.666616 -0.934880 1.068265 19 6 0 -5.270399 -0.963010 0.158358 20 6 0 -4.754781 -0.437313 -2.155096 21 6 0 -3.298939 2.440006 1.411353 22 6 0 2.412612 -1.177119 2.390780 23 6 0 -5.654072 -0.794288 -1.163512 24 6 0 3.971120 -0.574310 0.481716 25 6 0 -2.987401 3.607760 -0.294701 26 6 0 5.155688 -0.667665 1.224267 27 6 0 4.030132 -0.128820 -0.844954 28 6 0 6.372312 -0.315684 0.661866 29 6 0 5.242496 0.224154 -1.418395 30 6 0 6.417057 0.132566 -0.663778 31 6 0 7.677348 0.496642 -1.253071 32 1 0 -1.521973 -1.972912 1.052883 33 1 0 -0.337304 1.141087 1.123177 34 1 0 -1.711329 0.407168 1.990208 35 1 0 -0.120404 -2.072936 -1.667335 36 1 0 -1.770856 -2.649584 -1.345246 37 1 0 -0.384175 -3.457688 -0.588962 38 1 0 -1.022317 1.238087 -1.344988 39 1 0 -2.696933 0.030368 -2.560243 40 1 0 -5.980193 -1.239402 0.927735 41 1 0 -5.097970 -0.317330 -3.175452 42 1 0 -3.666328 1.987489 2.321957 43 1 0 3.091411 -1.146317 3.230070 44 1 0 -3.109534 4.364481 -1.056168 45 1 0 5.133594 -1.029489 2.246481 46 1 0 3.112415 -0.061428 -1.417188 47 1 0 7.287285 -0.391056 1.238455 48 1 0 5.285687 0.571185 -2.444658 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.440654 0.000000 3 F 8.736123 4.679102 0.000000 4 O 4.534174 4.239699 6.295096 0.000000 5 N 4.973954 3.360604 6.046819 2.987869 0.000000 6 N 2.561325 5.338927 8.681764 3.079104 4.871717 7 N 5.886270 4.485420 6.303261 2.865095 1.348952 8 N 7.042357 4.500190 5.882706 4.818149 2.186606 9 N 9.346182 12.841937 15.735823 9.502357 11.240663 10 C 3.802982 2.864468 5.660959 1.406928 2.463495 11 C 2.835040 3.117690 6.350271 2.386742 3.818163 12 C 3.568976 2.874742 6.370274 2.405928 1.450604 13 C 4.988115 2.363907 4.129154 2.416504 2.827218 14 C 3.953942 4.147197 6.367176 2.811999 5.007620 15 C 1.745116 4.160753 7.818920 2.983005 4.306746 16 C 5.221569 1.351856 3.585097 3.725677 3.280665 17 C 6.217831 3.612165 3.610664 2.754273 3.636438 18 C 2.535402 6.256692 9.941081 4.325075 5.690279 19 C 6.532109 2.337270 2.342461 4.862366 4.316770 20 C 7.370784 4.107569 2.352033 4.143873 4.595888 21 C 5.817105 3.382310 5.776965 4.225586 1.341764 22 C 1.715684 6.006777 10.126251 5.049277 5.827834 23 C 7.476790 3.588654 1.339948 4.991889 4.853963 24 C 3.981631 7.637350 11.095535 5.128508 6.692485 25 C 7.008278 4.994219 6.175430 4.080718 2.086468 26 C 4.700072 8.728196 12.400352 6.498642 7.836039 27 C 4.972260 8.051835 11.023288 4.848801 6.780617 28 C 6.075207 10.002626 13.501924 7.427446 8.879007 29 C 6.289914 9.416379 12.243821 6.030431 7.959871 30 C 6.756831 10.310549 13.430050 7.225413 8.933123 31 C 8.190719 11.709321 14.695342 8.464028 10.194252 32 H 2.790380 2.391768 6.064474 3.303812 4.043096 33 H 3.268647 3.868032 7.411135 2.535199 2.078926 34 H 3.212468 2.281667 6.430739 3.349624 2.061105 35 H 4.398650 4.975761 6.909670 2.504747 5.189578 36 H 4.820166 3.965205 5.433698 3.114028 5.134247 37 H 3.893626 4.684435 7.064853 3.834069 5.915778 38 H 5.159888 4.537345 6.324104 0.973337 2.547250 39 H 6.417395 4.489178 4.495025 2.347186 3.912847 40 H 6.949011 2.580471 2.607907 5.832124 4.985046 41 H 8.323494 5.190468 2.589806 4.773579 5.427437 42 H 5.672886 2.962989 5.834213 4.872543 2.128780 43 H 2.452066 6.813031 11.085885 6.081365 6.625271 44 H 7.964916 5.993529 6.593771 4.684190 3.127185 45 H 4.426235 8.702372 12.637892 6.989912 8.068092 46 H 4.902430 7.426683 10.096267 3.918316 6.106900 47 H 6.777035 10.865248 14.498735 8.468163 9.793181 48 H 7.115847 9.893690 12.363056 6.196895 8.273882 6 7 8 9 10 6 N 0.000000 7 N 5.222170 0.000000 8 N 7.045440 2.254052 0.000000 9 N 7.614040 10.948253 13.037642 0.000000 10 C 3.211174 2.970049 4.411943 10.369621 0.000000 11 C 2.487609 4.469308 5.834285 10.044807 1.555687 12 C 3.585224 2.427222 3.601506 10.448584 1.547711 13 C 4.646850 3.294701 4.151217 11.794306 1.531806 14 C 2.991462 5.402002 6.896470 10.059922 2.546359 15 C 1.295877 4.945410 6.474273 8.868522 2.534083 16 C 5.513262 4.081169 4.240591 12.907216 2.561823 17 C 5.450214 3.622755 4.529299 12.158605 2.550989 18 C 1.380509 6.094820 7.847024 6.862774 4.403308 19 C 6.838962 4.972052 4.700817 14.197981 3.854756 20 C 6.787428 4.591444 4.964146 13.509643 3.842115 21 C 6.096292 2.198837 1.322343 12.504488 3.526220 22 C 2.315516 6.490863 7.942867 7.762792 4.759167 23 C 7.360807 5.159699 5.023823 14.444484 4.321016 24 C 2.460051 6.868804 8.783408 5.387891 5.523947 25 C 6.529267 1.322059 1.355390 12.099864 4.072636 26 C 3.739302 8.067787 9.894909 4.831470 6.813228 27 C 2.840583 6.688798 8.785105 4.832954 5.583549 28 C 4.877218 8.958171 10.874068 3.508884 7.918058 29 C 4.224864 7.734660 9.871504 3.509408 6.884145 30 C 5.070126 8.808464 10.862656 2.596040 7.947820 31 C 6.474220 9.967035 12.046898 1.157933 9.277728 32 H 3.328485 4.934663 5.913889 10.940371 2.141026 33 H 3.027423 2.720303 4.205268 9.475281 2.159024 34 H 3.988777 3.302257 3.914687 11.054418 2.200529 35 H 2.748231 5.334695 7.093140 9.266125 2.808907 36 H 4.030969 5.489906 6.788131 11.020488 2.767865 37 H 3.216060 6.408555 7.849264 10.085526 3.494191 38 H 3.795485 2.055781 4.154213 9.732382 1.936621 39 H 5.212396 3.581205 4.912564 11.444787 2.723618 40 H 7.581811 5.774838 5.181050 15.048140 4.715458 41 H 7.524155 5.207274 5.610415 13.910139 4.717704 42 H 6.394916 3.226222 2.154566 13.060041 3.916223 43 H 3.358237 7.321100 8.669676 7.726143 5.769652 44 H 7.263477 2.101868 2.150597 12.349496 4.910898 45 H 4.092025 8.461250 10.130255 5.636018 7.099435 46 H 2.467201 5.921872 8.080682 5.652868 4.798537 47 H 5.842343 9.916145 11.769779 3.487704 8.899975 48 H 4.860253 7.881220 10.081351 3.488091 7.217796 11 12 13 14 15 11 C 0.000000 12 C 2.543394 0.000000 13 C 2.520869 2.530363 0.000000 14 C 1.530741 3.901541 3.062201 0.000000 15 C 1.507383 2.886794 3.860663 2.489367 0.000000 16 C 3.168255 3.064635 1.393493 3.846996 4.492616 17 C 3.546597 3.661974 1.395461 3.582226 4.887800 18 C 3.670590 4.418248 5.878875 4.269224 2.216249 19 C 4.441679 4.372789 2.449508 4.860360 5.827719 20 C 4.721128 4.817432 2.436658 4.643232 6.143563 21 C 4.797862 2.528264 3.431181 6.003718 5.391094 22 C 3.914188 4.501277 6.160121 4.777145 2.434857 23 C 5.056296 5.075262 2.789211 5.165794 6.511440 24 C 4.938952 5.563785 7.017533 5.310686 3.584805 25 C 5.598204 3.473261 4.010751 6.515433 6.178961 26 C 6.158716 6.710657 8.315322 6.567658 4.720252 27 C 5.222330 5.812318 7.020952 5.361536 4.125836 28 C 7.353198 7.848656 9.419954 7.641177 5.971035 29 C 6.585549 7.093383 8.294837 6.628178 5.511511 30 C 7.535518 8.014639 9.410296 7.666516 6.300528 31 C 8.919401 9.352162 10.718734 8.978418 7.720762 32 H 1.095127 2.809140 2.640984 2.159847 2.117401 33 H 2.859076 1.092781 3.454934 4.186540 2.640138 34 H 2.721236 1.089930 2.898097 4.204007 3.028086 35 H 2.159654 4.168637 3.514234 1.090446 2.735110 36 H 2.170109 4.239961 2.693448 1.092373 3.443212 37 H 2.162448 4.697365 4.011358 1.092032 2.723080 38 H 3.226891 2.447999 2.688623 3.763440 3.749340 39 H 3.731381 3.917775 2.132991 3.571890 4.906907 40 H 5.160550 5.044327 3.426020 5.653628 6.478210 41 H 5.601748 5.737208 3.423532 5.338212 6.998020 42 H 4.941448 2.861272 3.751269 6.230919 5.524761 43 H 4.949148 5.359086 7.156574 5.826111 3.494499 44 H 6.457874 4.456315 4.798146 7.242509 7.037307 45 H 6.334258 6.883193 8.582560 6.862094 4.839554 46 H 4.576300 5.201231 6.168512 4.618835 3.724507 47 H 8.291069 8.757981 10.408376 8.610333 6.866666 48 H 7.056885 7.529403 8.545657 6.968520 6.149174 16 17 18 19 20 16 C 0.000000 17 C 2.373087 0.000000 18 C 6.631522 6.767324 0.000000 19 C 1.383832 2.789410 7.989050 0.000000 20 C 2.755843 1.392028 8.106463 2.427815 0.000000 21 C 3.399552 4.188192 6.862609 4.127611 4.808118 22 C 6.648345 7.246043 1.368299 8.003637 8.519614 23 C 2.362499 2.386245 8.615941 1.386727 1.385422 24 C 7.907601 7.745389 1.475053 9.255340 9.116627 25 C 4.531861 4.157771 7.379780 5.129258 4.790336 26 C 9.122830 9.106311 2.508230 10.484592 10.473325 27 C 8.094575 7.514550 2.483811 9.391612 8.887425 28 C 10.318200 10.100168 3.778987 11.671558 11.478774 29 C 9.417771 8.685819 3.763243 10.696563 10.046183 30 C 10.449887 9.912118 4.266758 11.767447 11.285333 31 C 11.803780 11.137761 5.704849 13.105986 12.499750 32 H 2.765236 3.841924 4.315324 3.983814 4.806270 33 H 4.122827 4.471247 3.651875 5.449177 5.722982 34 H 2.942441 4.211382 4.670918 4.230844 5.211458 35 H 4.558202 3.777760 4.067697 5.575620 4.938686 36 H 3.390384 2.954823 5.334454 4.165592 3.801816 37 H 4.579520 4.587082 4.291653 5.536885 5.538740 38 H 3.964232 2.856769 4.914652 5.015084 4.170674 39 H 3.354519 1.083656 6.547170 3.873024 2.148861 40 H 2.153663 3.872020 8.653311 1.082655 3.413037 41 H 3.838864 2.167470 8.870135 3.400136 1.083191 42 H 3.332117 4.695226 7.086477 3.994952 5.206572 43 H 7.563417 8.280957 2.213268 8.910044 9.542820 44 H 5.406236 4.677451 8.121597 5.875931 5.193429 45 H 9.246876 9.498339 2.735530 10.611679 10.839949 46 H 7.324759 6.548545 2.671916 8.577107 7.910662 47 H 11.254847 11.133977 4.655674 12.617019 12.511182 48 H 9.756678 8.769401 4.633401 10.980000 10.095143 21 22 23 24 25 21 C 0.000000 22 C 6.831156 0.000000 23 C 4.757861 8.823319 0.000000 24 C 7.924903 2.537095 9.767266 0.000000 25 C 2.090772 7.698508 5.219579 8.155584 0.000000 26 C 9.009624 3.024030 11.071063 1.401177 9.321824 27 C 8.087340 3.766335 9.712267 1.400713 7.969352 28 C 10.084079 4.405727 12.173536 2.421789 10.193756 29 C 9.266800 4.947891 10.947026 2.421645 8.968984 30 C 10.199560 5.203958 12.116970 2.791852 10.032797 31 C 11.461008 6.617898 13.394077 4.229959 11.150533 32 H 4.770739 4.231337 4.834853 5.697051 5.925147 33 H 3.246770 3.813520 6.102676 4.681514 3.888170 34 H 2.643485 4.435912 5.189862 5.960627 4.134364 35 H 6.320447 4.866925 5.701777 4.858484 6.509539 36 H 5.986469 5.798918 4.307496 6.372977 6.460494 37 H 6.876039 4.679944 5.932590 5.331868 7.535512 38 H 3.771609 5.620313 5.061288 5.617477 3.252693 39 H 4.684265 7.216517 3.372771 7.354052 4.244383 40 H 4.578325 8.519599 2.162821 9.983482 5.826332 41 H 5.646078 9.387812 2.141178 9.782091 5.306558 42 H 1.081178 6.853685 4.882407 8.263166 3.151685 43 H 7.550233 1.079872 9.793414 2.941858 8.483938 44 H 3.134985 8.548969 5.753181 8.768831 1.080451 45 H 9.156552 2.728801 11.316232 2.161696 9.690833 46 H 7.440651 4.029282 8.800724 2.146220 7.206294 47 H 10.959605 5.070324 13.168553 3.406345 11.131499 48 H 9.594640 5.890042 11.098837 3.406452 9.071223 26 27 28 29 30 26 C 0.000000 27 C 2.416383 0.000000 28 C 1.385770 2.791278 0.000000 29 C 2.790438 1.386813 2.428044 0.000000 30 C 2.407517 2.408020 1.400094 1.399082 0.000000 31 C 3.721772 3.722895 2.455602 2.455624 1.438107 32 H 6.806187 6.150473 8.075830 7.529432 8.390957 33 H 5.784009 4.955875 6.881419 6.199558 7.059158 34 H 6.992700 6.425714 8.223883 7.746467 8.555098 35 H 6.178454 4.656484 7.118179 5.839459 6.972070 36 H 7.649014 6.344762 8.705560 7.579632 8.674484 37 H 6.462361 5.534708 7.555585 6.775200 7.691052 38 H 6.957062 5.257919 7.818069 6.346757 7.551855 39 H 8.744909 6.944132 9.630833 8.023460 9.309771 40 H 11.154490 10.226555 12.389847 11.558333 12.574061 41 H 11.163232 9.422791 12.095138 10.502651 11.794352 42 H 9.278077 8.587408 10.432391 9.821747 10.678483 43 H 2.917806 4.303756 4.248521 5.302224 5.278022 44 H 9.941668 8.438554 10.712655 9.328982 10.431635 45 H 1.084585 3.403792 2.134231 3.874893 3.386334 46 H 3.394079 1.083604 3.874795 2.149139 3.394984 47 H 2.149517 3.875359 1.084118 3.408592 2.156378 48 H 3.874618 2.150693 3.408487 1.084211 2.154975 31 32 33 34 35 31 C 0.000000 32 H 9.800185 0.000000 33 H 8.384301 3.332473 0.000000 34 H 9.933485 2.564998 1.782786 0.000000 35 H 8.220662 3.061696 4.261918 4.696762 0.000000 36 H 9.958705 2.504167 4.745248 4.524658 1.777711 37 H 9.003662 2.488935 4.907378 4.832243 1.774825 38 H 8.731688 4.038558 2.563297 3.505524 3.446770 39 H 10.466701 4.295153 4.513218 4.671188 3.443788 40 H 13.939089 4.519892 6.127571 4.697153 6.462685 41 H 12.944761 5.779924 6.577928 6.219186 5.489329 42 H 11.986761 4.679057 3.638113 2.535644 6.706346 43 H 6.620324 5.167854 4.628963 5.197777 5.929498 44 H 11.461055 6.865201 4.777559 5.186107 7.123816 45 H 4.587660 6.827246 5.991989 6.998759 6.634096 46 H 4.601846 5.588611 4.449726 5.924394 3.815738 47 H 2.673548 8.952080 7.777860 9.065173 8.133031 48 H 2.673103 8.065325 6.683732 8.285722 6.068067 36 37 38 39 40 36 H 0.000000 37 H 1.774228 0.000000 38 H 3.959077 4.798865 0.000000 39 H 3.084798 4.626158 2.395781 0.000000 40 H 4.987341 6.207784 5.990305 4.955613 0.000000 41 H 4.456316 6.226688 4.730841 2.502869 4.297054 42 H 6.208352 6.992562 4.582453 5.348450 4.208402 43 H 6.843608 5.657485 6.598431 8.271471 9.359669 44 H 7.146519 8.296517 3.770176 4.606193 6.601519 45 H 7.949631 6.661956 7.479023 9.249056 11.193722 46 H 5.527211 4.944359 4.334740 5.921447 9.463711 47 H 9.686402 8.461382 8.853122 10.690759 13.298204 48 H 7.834339 7.198803 6.437776 8.001755 11.898375 41 42 43 44 45 41 H 0.000000 42 H 6.130521 0.000000 43 H 10.429951 7.504161 0.000000 44 H 5.510408 4.167953 9.337689 0.000000 45 H 11.601268 9.303036 2.269715 10.389974 0.000000 46 H 8.400440 8.008160 4.772257 7.644060 4.294738 47 H 13.148481 11.261132 4.705562 11.660800 2.462133 48 H 10.447193 10.240367 6.321962 9.316476 4.959040 46 47 48 46 H 0.000000 47 H 4.958894 0.000000 48 H 2.485761 4.300887 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2893850 0.0618055 0.0598614 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3108.1293422488 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : TetraHydroFuran, Eps= 7.425700 Eps(inf)= 1.974025 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-44069.chk" B after Tr= -0.000000 -0.000001 -0.000000 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= 41270043. Iteration 1 A*A^-1 deviation from unit magnitude is 3.66D-15 for 2750. Iteration 1 A*A^-1 deviation from orthogonality is 2.29D-15 for 1361 250. Iteration 1 A^-1*A deviation from unit magnitude is 3.66D-15 for 2750. Iteration 1 A^-1*A deviation from orthogonality is 2.66D-15 for 1619 869. Error on total polarization charges = 0.00945 SCF Done: E(RM062X) = -1794.88001253 A.U. after 4 cycles NFock= 4 Conv=0.41D-08 -V/T= 2.0070 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000572 -0.000003274 -0.000001940 2 9 0.000000341 -0.000002420 -0.000000437 3 9 -0.000000192 0.000001257 0.000000053 4 8 -0.000000245 0.000001419 0.000000594 5 7 -0.000000026 -0.000001172 0.000002912 6 7 0.000000163 -0.000000288 -0.000001401 7 7 -0.000000182 0.000000283 0.000003880 8 7 -0.000000065 -0.000001137 0.000005011 9 7 -0.000000322 0.000002764 -0.000000378 10 6 -0.000000022 -0.000000008 0.000000173 11 6 0.000000156 -0.000000420 -0.000001621 12 6 0.000000092 -0.000001362 0.000001369 13 6 -0.000000081 0.000000340 0.000000121 14 6 0.000000029 0.000001037 -0.000002794 15 6 0.000000194 -0.000000983 -0.000001602 16 6 0.000000158 -0.000000889 -0.000000153 17 6 -0.000000267 0.000001920 0.000000401 18 6 0.000000284 -0.000001137 -0.000001434 19 6 0.000000110 -0.000000617 -0.000000180 20 6 -0.000000326 0.000002251 0.000000351 21 6 0.000000049 -0.000002044 0.000003600 22 6 0.000000475 -0.000002679 -0.000001776 23 6 -0.000000130 0.000000975 0.000000090 24 6 0.000000068 -0.000000328 -0.000001266 25 6 -0.000000471 0.000000010 0.000004969 26 6 0.000000279 -0.000001108 -0.000001554 27 6 -0.000000114 0.000001316 -0.000000739 28 6 0.000000149 -0.000000313 -0.000001395 29 6 -0.000000224 0.000002093 -0.000000452 30 6 -0.000000095 0.000001280 -0.000000789 31 6 -0.000000352 0.000002072 -0.000000509 32 1 0.000000325 -0.000001436 -0.000002063 33 1 0.000000077 -0.000001414 0.000001564 34 1 0.000000296 -0.000002578 0.000000889 35 1 -0.000000116 0.000002012 -0.000002412 36 1 -0.000000030 0.000001487 -0.000002833 37 1 0.000000167 0.000000671 -0.000004058 38 1 -0.000000311 0.000001548 0.000001791 39 1 -0.000000434 0.000002902 0.000000592 40 1 0.000000243 -0.000001615 -0.000000407 41 1 -0.000000509 0.000003473 0.000000571 42 1 0.000000215 -0.000003156 0.000003174 43 1 0.000000623 -0.000003722 -0.000001800 44 1 -0.000000506 0.000001028 0.000005972 45 1 0.000000439 -0.000002374 -0.000001977 46 1 -0.000000231 0.000001946 -0.000000473 47 1 0.000000211 -0.000000977 -0.000001570 48 1 -0.000000463 0.000003368 -0.000000061 ------------------------------------------------------------------- Cartesian Forces: Max 0.000005972 RMS 0.000001632 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000084 RMS 0.000000020 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 36 DE= -5.18D-11 DEPred=-7.50D-11 R= 6.91D-01 Trust test= 6.91D-01 RLast= 7.53D-05 DXMaxT set to 5.00D-02 ITU= 0 0 -1 0 0 -1 -1 -1 0 -1 0 0 -1 -1 0 -1 -1 0 0 0 ITU= 0 0 -1 0 0 0 0 0 -1 1 1 0 1 0 0 0 Eigenvalues --- 0.00109 0.00266 0.00387 0.00490 0.00545 Eigenvalues --- 0.00837 0.00925 0.01261 0.01440 0.01499 Eigenvalues --- 0.01575 0.01813 0.01933 0.02090 0.02104 Eigenvalues --- 0.02147 0.02155 0.02184 0.02187 0.02190 Eigenvalues --- 0.02199 0.02208 0.02213 0.02236 0.02249 Eigenvalues --- 0.02260 0.02273 0.02282 0.02305 0.02487 Eigenvalues --- 0.02506 0.02561 0.02795 0.02880 0.04032 Eigenvalues --- 0.04874 0.05142 0.05250 0.05628 0.05640 Eigenvalues --- 0.05721 0.05815 0.06532 0.06685 0.07076 Eigenvalues --- 0.07677 0.08281 0.08423 0.09245 0.12487 Eigenvalues --- 0.13914 0.14746 0.15901 0.15951 0.15995 Eigenvalues --- 0.16000 0.16001 0.16003 0.16006 0.16008 Eigenvalues --- 0.16019 0.16086 0.16130 0.16296 0.17250 Eigenvalues --- 0.17468 0.19075 0.20346 0.20984 0.22018 Eigenvalues --- 0.22477 0.22737 0.23443 0.23932 0.24091 Eigenvalues --- 0.24326 0.24501 0.24888 0.24984 0.24999 Eigenvalues --- 0.25303 0.25496 0.25976 0.26794 0.27524 Eigenvalues --- 0.28073 0.29226 0.29598 0.30593 0.31495 Eigenvalues --- 0.32623 0.33214 0.33903 0.34112 0.34515 Eigenvalues --- 0.34557 0.34584 0.34687 0.34936 0.35099 Eigenvalues --- 0.35473 0.35500 0.35509 0.35571 0.35625 Eigenvalues --- 0.35667 0.35733 0.35944 0.36097 0.36291 Eigenvalues --- 0.37072 0.39514 0.40289 0.41935 0.42547 Eigenvalues --- 0.42838 0.43334 0.44282 0.45876 0.46205 Eigenvalues --- 0.46734 0.46897 0.47354 0.47509 0.47701 Eigenvalues --- 0.48139 0.49072 0.49487 0.50539 0.52449 Eigenvalues --- 0.53106 0.53304 0.54790 0.56827 0.60726 Eigenvalues --- 0.64303 0.65878 1.29556 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 36 35 34 33 32 31 30 29 28 27 RFO step: Lambda=-9.48760958D-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: 1.09198 -0.09198 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00000337 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29779 -0.00000 0.00000 -0.00000 -0.00000 3.29779 R2 3.24217 0.00000 -0.00000 0.00000 0.00000 3.24217 R3 2.55464 -0.00000 0.00000 -0.00000 -0.00000 2.55464 R4 2.53213 0.00000 0.00000 0.00000 0.00000 2.53213 R5 2.65871 0.00000 -0.00000 0.00000 0.00000 2.65871 R6 1.83934 0.00000 0.00000 -0.00000 0.00000 1.83934 R7 2.54915 -0.00000 -0.00000 0.00000 -0.00000 2.54915 R8 2.74124 -0.00000 0.00000 -0.00000 -0.00000 2.74124 R9 2.53557 -0.00000 -0.00000 0.00000 0.00000 2.53557 R10 2.44885 0.00000 -0.00000 0.00000 0.00000 2.44885 R11 2.60878 -0.00000 0.00000 -0.00000 -0.00000 2.60878 R12 2.49833 0.00000 -0.00000 0.00000 0.00000 2.49833 R13 2.49887 0.00000 0.00000 0.00000 0.00000 2.49887 R14 2.56132 -0.00000 0.00000 -0.00000 -0.00000 2.56132 R15 2.18818 0.00000 0.00000 0.00000 0.00000 2.18818 R16 2.93982 0.00000 0.00000 -0.00000 0.00000 2.93982 R17 2.92475 0.00000 -0.00000 0.00000 0.00000 2.92475 R18 2.89469 -0.00000 0.00000 -0.00000 -0.00000 2.89469 R19 2.89268 -0.00000 -0.00000 -0.00000 -0.00000 2.89268 R20 2.84854 0.00000 -0.00000 0.00000 0.00000 2.84854 R21 2.06949 -0.00000 0.00000 -0.00000 -0.00000 2.06949 R22 2.06506 -0.00000 0.00000 -0.00000 -0.00000 2.06506 R23 2.05967 -0.00000 0.00000 -0.00000 -0.00000 2.05967 R24 2.63332 -0.00000 -0.00000 -0.00000 -0.00000 2.63332 R25 2.63704 -0.00000 0.00000 -0.00000 -0.00000 2.63704 R26 2.06065 0.00000 0.00000 0.00000 0.00000 2.06065 R27 2.06429 0.00000 0.00000 0.00000 0.00000 2.06429 R28 2.06364 -0.00000 0.00000 -0.00000 -0.00000 2.06364 R29 2.61506 -0.00000 0.00000 -0.00000 -0.00000 2.61506 R30 2.63055 0.00000 -0.00000 0.00000 0.00000 2.63055 R31 2.04781 0.00000 0.00000 0.00000 0.00000 2.04781 R32 2.58571 -0.00000 0.00000 -0.00000 -0.00000 2.58571 R33 2.78745 -0.00000 0.00000 0.00000 0.00000 2.78745 R34 2.62054 0.00000 -0.00000 0.00000 0.00000 2.62054 R35 2.04592 0.00000 -0.00000 0.00000 0.00000 2.04592 R36 2.61807 0.00000 0.00000 0.00000 0.00000 2.61807 R37 2.04693 0.00000 -0.00000 0.00000 0.00000 2.04693 R38 2.04313 0.00000 0.00000 0.00000 0.00000 2.04313 R39 2.04066 0.00000 -0.00000 0.00000 0.00000 2.04066 R40 2.64784 0.00000 0.00000 0.00000 0.00000 2.64784 R41 2.64696 -0.00000 0.00000 0.00000 0.00000 2.64696 R42 2.04176 -0.00000 -0.00000 -0.00000 -0.00000 2.04176 R43 2.61873 -0.00000 -0.00000 -0.00000 -0.00000 2.61873 R44 2.04957 0.00000 -0.00000 0.00000 0.00000 2.04957 R45 2.62070 -0.00000 0.00000 -0.00000 -0.00000 2.62070 R46 2.04771 -0.00000 -0.00000 -0.00000 -0.00000 2.04771 R47 2.64579 -0.00000 0.00000 -0.00000 -0.00000 2.64579 R48 2.04869 -0.00000 -0.00000 -0.00000 -0.00000 2.04869 R49 2.64388 -0.00000 -0.00000 -0.00000 -0.00000 2.64388 R50 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Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000018 0.000006 NO RMS Displacement 0.000003 0.000004 YES Predicted change in Energy=-1.470429D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.754067 -1.556153 2.612428 2 9 0 -3.553499 -0.916309 1.743571 3 9 0 -6.941338 -0.984609 -1.483174 4 8 0 -0.784394 0.301699 -1.226876 5 7 0 -2.197474 2.004089 0.781217 6 7 0 1.567656 -1.039562 0.239330 7 7 0 -1.989662 2.741071 -0.329343 8 7 0 -3.821809 3.467814 0.764199 9 7 0 8.692214 0.789795 -1.727327 10 6 0 -1.505907 -0.181834 -0.120052 11 6 0 -0.868394 -1.541085 0.287596 12 6 0 -1.382550 0.832747 1.042196 13 6 0 -2.976641 -0.398239 -0.489564 14 6 0 -0.781964 -2.492236 -0.908653 15 6 0 0.496942 -1.353662 0.898277 16 6 0 -3.934257 -0.760058 0.455889 17 6 0 -3.422262 -0.242401 -1.802746 18 6 0 2.666617 -0.934880 1.068265 19 6 0 -5.270399 -0.963010 0.158355 20 6 0 -4.754778 -0.437313 -2.155097 21 6 0 -3.298943 2.440005 1.411354 22 6 0 2.412614 -1.177119 2.390780 23 6 0 -5.654071 -0.794288 -1.163515 24 6 0 3.971121 -0.574311 0.481715 25 6 0 -2.987404 3.607760 -0.294699 26 6 0 5.155688 -0.667662 1.224268 27 6 0 4.030133 -0.128826 -0.844956 28 6 0 6.372312 -0.315682 0.661866 29 6 0 5.242497 0.224148 -1.418398 30 6 0 6.417058 0.132563 -0.663780 31 6 0 7.677349 0.496639 -1.253074 32 1 0 -1.521972 -1.972911 1.052884 33 1 0 -0.337306 1.141089 1.123181 34 1 0 -1.711331 0.407168 1.990211 35 1 0 -0.120404 -2.072932 -1.667334 36 1 0 -1.770856 -2.649582 -1.345245 37 1 0 -0.384174 -3.457686 -0.588963 38 1 0 -1.022317 1.238089 -1.344985 39 1 0 -2.696931 0.030369 -2.560242 40 1 0 -5.980194 -1.239403 0.927731 41 1 0 -5.097966 -0.317329 -3.175454 42 1 0 -3.666333 1.987486 2.321957 43 1 0 3.091412 -1.146317 3.230070 44 1 0 -3.109537 4.364481 -1.056165 45 1 0 5.133594 -1.029482 2.246482 46 1 0 3.112417 -0.061437 -1.417191 47 1 0 7.287286 -0.391050 1.238455 48 1 0 5.285688 0.571176 -2.444662 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.440658 0.000000 3 F 8.736125 4.679102 0.000000 4 O 4.534174 4.239699 6.295096 0.000000 5 N 4.973957 3.360603 6.046819 2.987870 0.000000 6 N 2.561325 5.338929 8.681764 3.079104 4.871720 7 N 5.886272 4.485420 6.303262 2.865096 1.348952 8 N 7.042360 4.500188 5.882704 4.818149 2.186606 9 N 9.346182 12.841940 15.735821 9.502357 11.240667 10 C 3.802983 2.864468 5.660959 1.406928 2.463495 11 C 2.835040 3.117691 6.350270 2.386742 3.818163 12 C 3.568978 2.874742 6.370274 2.405928 1.450604 13 C 4.988116 2.363907 4.129154 2.416504 2.827218 14 C 3.953941 4.147197 6.367173 2.811999 5.007620 15 C 1.745116 4.160755 7.818921 2.983005 4.306747 16 C 5.221572 1.351856 3.585097 3.725677 3.280665 17 C 6.217831 3.612165 3.610664 2.754273 3.636439 18 C 2.535402 6.256695 9.941082 4.325075 5.690282 19 C 6.532111 2.337270 2.342461 4.862365 4.316770 20 C 7.370785 4.107569 2.352033 4.143873 4.595888 21 C 5.817108 3.382308 5.776964 4.225585 1.341764 22 C 1.715684 6.006780 10.126252 5.049277 5.827836 23 C 7.476792 3.588654 1.339948 4.991889 4.853963 24 C 3.981631 7.637352 11.095535 5.128508 6.692489 25 C 7.008280 4.994218 6.175429 4.080717 2.086468 26 C 4.700071 8.728199 12.400352 6.498641 7.836041 27 C 4.972261 8.051837 11.023287 4.848802 6.780623 28 C 6.075207 10.002628 13.501923 7.427445 8.879010 29 C 6.289915 9.416381 12.243819 6.030431 7.959878 30 C 6.756831 10.310552 13.430049 7.225413 8.933128 31 C 8.190719 11.709323 14.695341 8.464028 10.194256 32 H 2.790380 2.391769 6.064474 3.303812 4.043096 33 H 3.268650 3.868032 7.411135 2.535199 2.078926 34 H 3.212472 2.281668 6.430740 3.349625 2.061105 35 H 4.398650 4.975761 6.909667 2.504747 5.189578 36 H 4.820166 3.965203 5.433695 3.114029 5.134247 37 H 3.893625 4.684435 7.064851 3.834068 5.915778 38 H 5.159889 4.537344 6.324104 0.973337 2.547250 39 H 6.417395 4.489178 4.495025 2.347186 3.912847 40 H 6.949015 2.580471 2.607907 5.832124 4.985045 41 H 8.323494 5.190468 2.589806 4.773579 5.427438 42 H 5.672891 2.962986 5.834211 4.872542 2.128780 43 H 2.452066 6.813034 11.085887 6.081364 6.625273 44 H 7.964918 5.993527 6.593769 4.684189 3.127185 45 H 4.426235 8.702375 12.637893 6.989910 8.068092 46 H 4.902430 7.426686 10.096266 3.918318 6.106908 47 H 6.777035 10.865250 14.498734 8.468162 9.793182 48 H 7.115847 9.893692 12.363054 6.196896 8.273890 6 7 8 9 10 6 N 0.000000 7 N 5.222173 0.000000 8 N 7.045443 2.254052 0.000000 9 N 7.614040 10.948256 13.037648 0.000000 10 C 3.211175 2.970049 4.411942 10.369622 0.000000 11 C 2.487609 4.469308 5.834285 10.044807 1.555687 12 C 3.585227 2.427221 3.601506 10.448587 1.547711 13 C 4.646851 3.294702 4.151215 11.794306 1.531806 14 C 2.991461 5.402002 6.896469 10.059920 2.546358 15 C 1.295877 4.945411 6.474274 8.868522 2.534084 16 C 5.513263 4.081170 4.240590 12.907217 2.561823 17 C 5.450213 3.622756 4.529298 12.158603 2.550989 18 C 1.380509 6.094822 7.847027 6.862774 4.403309 19 C 6.838963 4.972052 4.700815 14.197981 3.854756 20 C 6.787427 4.591445 4.964145 13.509640 3.842115 21 C 6.096295 2.198837 1.322343 12.504493 3.526219 22 C 2.315515 6.490864 7.942870 7.762792 4.759167 23 C 7.360807 5.159699 5.023821 14.444483 4.321016 24 C 2.460051 6.868807 8.783412 5.387891 5.523948 25 C 6.529270 1.322059 1.355390 12.099869 4.072635 26 C 3.739303 8.067788 9.894912 4.831470 6.813228 27 C 2.840583 6.688804 8.785112 4.832954 5.583550 28 C 4.877218 8.958172 10.874071 3.508884 7.918058 29 C 4.224864 7.734666 9.871511 3.509408 6.884147 30 C 5.070126 8.808467 10.862661 2.596039 7.947821 31 C 6.474220 9.967038 12.046904 1.157933 9.277729 32 H 3.328485 4.934664 5.913888 10.940371 2.141026 33 H 3.027427 2.720303 4.205268 9.475285 2.159024 34 H 3.988781 3.302257 3.914687 11.054422 2.200530 35 H 2.748231 5.334695 7.093139 9.266124 2.808906 36 H 4.030968 5.489906 6.788128 11.020487 2.767865 37 H 3.216058 6.408555 7.849263 10.085523 3.494190 38 H 3.795486 2.055781 4.154212 9.732382 1.936621 39 H 5.212395 3.581207 4.912564 11.444785 2.723618 40 H 7.581812 5.774838 5.181048 15.048140 4.715458 41 H 7.524154 5.207275 5.610414 13.910135 4.717704 42 H 6.394920 3.226222 2.154566 13.060048 3.916222 43 H 3.358237 7.321101 8.669680 7.726143 5.769652 44 H 7.263479 2.101868 2.150597 12.349500 4.910897 45 H 4.092026 8.461249 10.130256 5.636018 7.099434 46 H 2.467200 5.921881 8.080691 5.652868 4.798539 47 H 5.842343 9.916145 11.769781 3.487704 8.899975 48 H 4.860253 7.881227 10.081360 3.488091 7.217798 11 12 13 14 15 11 C 0.000000 12 C 2.543394 0.000000 13 C 2.520869 2.530363 0.000000 14 C 1.530741 3.901541 3.062200 0.000000 15 C 1.507383 2.886796 3.860663 2.489366 0.000000 16 C 3.168255 3.064636 1.393493 3.846994 4.492617 17 C 3.546597 3.661974 1.395461 3.582224 4.887800 18 C 3.670590 4.418251 5.878875 4.269224 2.216249 19 C 4.441679 4.372789 2.449508 4.860358 5.827720 20 C 4.721127 4.817432 2.436658 4.643230 6.143562 21 C 4.797862 2.528264 3.431179 6.003716 5.391095 22 C 3.914188 4.501279 6.160122 4.777145 2.434857 23 C 5.056296 5.075262 2.789211 5.165792 6.511440 24 C 4.938952 5.563789 7.017534 5.310685 3.584805 25 C 5.598203 3.473261 4.010750 6.515432 6.178962 26 C 6.158717 6.710659 8.315322 6.567658 4.720252 27 C 5.222329 5.812324 7.020952 5.361533 4.125836 28 C 7.353198 7.848658 9.419954 7.641177 5.971035 29 C 6.585549 7.093389 8.294837 6.628175 5.511511 30 C 7.535518 8.014643 9.410296 7.666514 6.300528 31 C 8.919401 9.352166 10.718734 8.978417 7.720762 32 H 1.095127 2.809140 2.640984 2.159846 2.117401 33 H 2.859077 1.092781 3.454934 4.186540 2.640140 34 H 2.721237 1.089930 2.898098 4.204007 3.028088 35 H 2.159654 4.168637 3.514232 1.090446 2.735110 36 H 2.170109 4.239961 2.693446 1.092373 3.443212 37 H 2.162448 4.697365 4.011357 1.092032 2.723079 38 H 3.226891 2.447999 2.688623 3.763440 3.749340 39 H 3.731380 3.917775 2.132991 3.571888 4.906906 40 H 5.160550 5.044327 3.426020 5.653626 6.478211 41 H 5.601747 5.737208 3.423532 5.338209 6.998019 42 H 4.941447 2.861272 3.751267 6.230917 5.524762 43 H 4.949148 5.359088 7.156575 5.826111 3.494499 44 H 6.457873 4.456315 4.798145 7.242507 7.037307 45 H 6.334259 6.883193 8.582560 6.862096 4.839555 46 H 4.576299 5.201238 6.168513 4.618830 3.724506 47 H 8.291069 8.757982 10.408376 8.610334 6.866666 48 H 7.056884 7.529409 8.545657 6.968516 6.149173 16 17 18 19 20 16 C 0.000000 17 C 2.373087 0.000000 18 C 6.631524 6.767324 0.000000 19 C 1.383832 2.789410 7.989051 0.000000 20 C 2.755843 1.392028 8.106463 2.427815 0.000000 21 C 3.399550 4.188191 6.862613 4.127609 4.808117 22 C 6.648347 7.246042 1.368299 8.003639 8.519614 23 C 2.362499 2.386245 8.615942 1.386727 1.385422 24 C 7.907602 7.745388 1.475053 9.255341 9.116626 25 C 4.531859 4.157770 7.379783 5.129256 4.790335 26 C 9.122831 9.106310 2.508230 10.484593 10.473324 27 C 8.094576 7.514549 2.483811 9.391613 8.887424 28 C 10.318201 10.100166 3.778987 11.671558 11.478772 29 C 9.417772 8.685818 3.763243 10.696563 10.046181 30 C 10.449888 9.912116 4.266758 11.767448 11.285331 31 C 11.803781 11.137759 5.704849 13.105986 12.499748 32 H 2.765236 3.841924 4.315324 3.983815 4.806271 33 H 4.122827 4.471247 3.651878 5.449177 5.722982 34 H 2.942441 4.211383 4.670921 4.230844 5.211458 35 H 4.558200 3.777756 4.067697 5.575618 4.938682 36 H 3.390382 2.954821 5.334454 4.165590 3.801813 37 H 4.579520 4.587080 4.291652 5.536884 5.538737 38 H 3.964232 2.856769 4.914652 5.015084 4.170674 39 H 3.354519 1.083656 6.547169 3.873024 2.148861 40 H 2.153663 3.872020 8.653312 1.082655 3.413037 41 H 3.838864 2.167470 8.870134 3.400136 1.083191 42 H 3.332115 4.695225 7.086481 3.994950 5.206570 43 H 7.563419 8.280957 2.213268 8.910046 9.542820 44 H 5.406234 4.677450 8.121600 5.875929 5.193428 45 H 9.246878 9.498338 2.735530 10.611681 10.839948 46 H 7.324760 6.548544 2.671916 8.577108 7.910660 47 H 11.254848 11.133975 4.655674 12.617020 12.511181 48 H 9.756679 8.769399 4.633401 10.980000 10.095141 21 22 23 24 25 21 C 0.000000 22 C 6.831159 0.000000 23 C 4.757859 8.823320 0.000000 24 C 7.924907 2.537095 9.767266 0.000000 25 C 2.090771 7.698510 5.219577 8.155587 0.000000 26 C 9.009627 3.024030 11.071063 1.401178 9.321826 27 C 8.087347 3.766335 9.712267 1.400713 7.969359 28 C 10.084083 4.405727 12.173536 2.421789 10.193758 29 C 9.266807 4.947891 10.947025 2.421645 8.968991 30 C 10.199566 5.203958 12.116969 2.791852 10.032802 31 C 11.461013 6.617898 13.394076 4.229959 11.150538 32 H 4.770739 4.231338 4.834854 5.697051 5.925146 33 H 3.246771 3.813522 6.102676 4.681519 3.888170 34 H 2.643485 4.435915 5.189863 5.960631 4.134364 35 H 6.320445 4.866925 5.701774 4.858483 6.509538 36 H 5.986466 5.798918 4.307493 6.372977 6.460492 37 H 6.876038 4.679944 5.932589 5.331866 7.535511 38 H 3.771608 5.620313 5.061288 5.617478 3.252692 39 H 4.684265 7.216515 3.372771 7.354050 4.244383 40 H 4.578323 8.519601 2.162821 9.983483 5.826330 41 H 5.646077 9.387812 2.141178 9.782089 5.306557 42 H 1.081178 6.853689 4.882405 8.263171 3.151685 43 H 7.550236 1.079872 9.793415 2.941859 8.483940 44 H 3.134985 8.548971 5.753180 8.768834 1.080450 45 H 9.156553 2.728801 11.316232 2.161696 9.690832 46 H 7.440659 4.029282 8.800723 2.146220 7.206303 47 H 10.959608 5.070324 13.168552 3.406345 11.131500 48 H 9.594649 5.890042 11.098836 3.406452 9.071232 26 27 28 29 30 26 C 0.000000 27 C 2.416383 0.000000 28 C 1.385770 2.791278 0.000000 29 C 2.790438 1.386813 2.428044 0.000000 30 C 2.407517 2.408020 1.400094 1.399081 0.000000 31 C 3.721772 3.722895 2.455601 2.455624 1.438107 32 H 6.806188 6.150473 8.075830 7.529431 8.390957 33 H 5.784011 4.955882 6.881422 6.199564 7.059163 34 H 6.992702 6.425720 8.223886 7.746472 8.555103 35 H 6.178455 4.656481 7.118179 5.839457 6.972069 36 H 7.649014 6.344759 8.705560 7.579630 8.674483 37 H 6.462361 5.534704 7.555585 6.775196 7.691049 38 H 6.957061 5.257922 7.818069 6.346760 7.551856 39 H 8.744907 6.944130 9.630831 8.023457 9.309769 40 H 11.154492 10.226556 12.389849 11.558334 12.574062 41 H 11.163230 9.422789 12.095136 10.502648 11.794350 42 H 9.278081 8.587416 10.432396 9.821755 10.678489 43 H 2.917805 4.303757 4.248521 5.302225 5.278022 44 H 9.941669 8.438560 10.712657 9.328989 10.431639 45 H 1.084585 3.403792 2.134231 3.874893 3.386334 46 H 3.394079 1.083604 3.874795 2.149139 3.394984 47 H 2.149517 3.875359 1.084118 3.408592 2.156378 48 H 3.874618 2.150693 3.408487 1.084211 2.154975 31 32 33 34 35 31 C 0.000000 32 H 9.800185 0.000000 33 H 8.384306 3.332473 0.000000 34 H 9.933489 2.564998 1.782786 0.000000 35 H 8.220661 3.061696 4.261920 4.696763 0.000000 36 H 9.958703 2.504166 4.745248 4.524658 1.777711 37 H 9.003659 2.488936 4.907379 4.832243 1.774825 38 H 8.731688 4.038558 2.563297 3.505524 3.446770 39 H 10.466698 4.295153 4.513218 4.671189 3.443784 40 H 13.939090 4.519893 6.127571 4.697153 6.462683 41 H 12.944758 5.779924 6.577928 6.219187 5.489325 42 H 11.986767 4.679057 3.638114 2.535644 6.706344 43 H 6.620324 5.167854 4.628965 5.197779 5.929499 44 H 11.461059 6.865200 4.777559 5.186107 7.123814 45 H 4.587660 6.827247 5.991989 6.998760 6.634098 46 H 4.601846 5.588610 4.449735 5.924401 3.815733 47 H 2.673548 8.952080 7.777862 9.065175 8.133032 48 H 2.673103 8.065324 6.683739 8.285728 6.068063 36 37 38 39 40 36 H 0.000000 37 H 1.774228 0.000000 38 H 3.959078 4.798865 0.000000 39 H 3.084797 4.626156 2.395781 0.000000 40 H 4.987339 6.207784 5.990305 4.955613 0.000000 41 H 4.456313 6.226686 4.730841 2.502868 4.297054 42 H 6.208349 6.992561 4.582453 5.348449 4.208400 43 H 6.843608 5.657485 6.598431 8.271470 9.359672 44 H 7.146517 8.296515 3.770176 4.606193 6.601517 45 H 7.949633 6.661958 7.479022 9.249055 11.193724 46 H 5.527207 4.944352 4.334744 5.921445 9.463711 47 H 9.686403 8.461383 8.853121 10.690756 13.298205 48 H 7.834336 7.198797 6.437779 8.001752 11.898375 41 42 43 44 45 41 H 0.000000 42 H 6.130520 0.000000 43 H 10.429951 7.504166 0.000000 44 H 5.510407 4.167953 9.337691 0.000000 45 H 11.601267 9.303038 2.269714 10.389972 0.000000 46 H 8.400438 8.008168 4.772258 7.644069 4.294738 47 H 13.148479 11.261135 4.705562 11.660801 2.462133 48 H 10.447190 10.240375 6.321963 9.316485 4.959040 46 47 48 46 H 0.000000 47 H 4.958894 0.000000 48 H 2.485760 4.300887 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2893849 0.0618055 0.0598614 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3108.1292135007 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : TetraHydroFuran, Eps= 7.425700 Eps(inf)= 1.974025 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-44069.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= 41270043. Iteration 1 A*A^-1 deviation from unit magnitude is 4.33D-15 for 587. Iteration 1 A*A^-1 deviation from orthogonality is 3.83D-15 for 2305 2042. Iteration 1 A^-1*A deviation from unit magnitude is 4.33D-15 for 587. Iteration 1 A^-1*A deviation from orthogonality is 3.71D-15 for 820 242. Error on total polarization charges = 0.00945 SCF Done: E(RM062X) = -1794.88001253 A.U. after 2 cycles NFock= 2 Conv=0.57D-08 -V/T= 2.0070 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000520 -0.000002993 -0.000001888 2 9 0.000000363 -0.000002429 -0.000000436 3 9 -0.000000209 0.000001269 0.000000063 4 8 -0.000000220 0.000001417 0.000000604 5 7 -0.000000062 -0.000001191 0.000003005 6 7 0.000000047 -0.000000097 -0.000001441 7 7 -0.000000329 0.000000050 0.000003646 8 7 -0.000000134 -0.000001333 0.000004906 9 7 -0.000000347 0.000002758 -0.000000353 10 6 -0.000000022 -0.000000013 0.000000164 11 6 0.000000159 -0.000000435 -0.000001627 12 6 0.000000102 -0.000001419 0.000001327 13 6 -0.000000118 0.000000340 0.000000142 14 6 0.000000028 0.000001020 -0.000002817 15 6 0.000000312 -0.000001235 -0.000001665 16 6 0.000000182 -0.000000852 -0.000000183 17 6 -0.000000260 0.000001923 0.000000417 18 6 0.000000195 -0.000001112 -0.000001432 19 6 0.000000088 -0.000000616 -0.000000193 20 6 -0.000000314 0.000002265 0.000000340 21 6 0.000000121 -0.000001908 0.000003651 22 6 0.000000491 -0.000002885 -0.000001692 23 6 -0.000000125 0.000000955 0.000000122 24 6 0.000000084 -0.000000294 -0.000001259 25 6 -0.000000342 0.000000309 0.000005199 26 6 0.000000372 -0.000001153 -0.000001523 27 6 -0.000000113 0.000001380 -0.000000812 28 6 0.000000151 -0.000000297 -0.000001494 29 6 -0.000000122 0.000002123 -0.000000396 30 6 -0.000000078 0.000001295 -0.000000795 31 6 -0.000000415 0.000002053 -0.000000495 32 1 0.000000325 -0.000001425 -0.000002044 33 1 0.000000107 -0.000001420 0.000001564 34 1 0.000000302 -0.000002594 0.000000889 35 1 -0.000000123 0.000002002 -0.000002400 36 1 -0.000000013 0.000001483 -0.000002830 37 1 0.000000167 0.000000669 -0.000004054 38 1 -0.000000318 0.000001555 0.000001805 39 1 -0.000000437 0.000002901 0.000000594 40 1 0.000000246 -0.000001614 -0.000000406 41 1 -0.000000514 0.000003475 0.000000566 42 1 0.000000243 -0.000003127 0.000003149 43 1 0.000000627 -0.000003742 -0.000001808 44 1 -0.000000504 0.000001021 0.000005963 45 1 0.000000429 -0.000002397 -0.000001986 46 1 -0.000000259 0.000001945 -0.000000474 47 1 0.000000197 -0.000000992 -0.000001568 48 1 -0.000000479 0.000003367 -0.000000046 ------------------------------------------------------------------- Cartesian Forces: Max 0.000005963 RMS 0.000001633 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000182 RMS 0.000000044 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 37 DE= 4.55D-11 DEPred=-1.47D-12 R=-3.09D+01 Trust test=-3.09D+01 RLast= 1.21D-05 DXMaxT set to 5.00D-02 ITU= -1 0 0 -1 0 0 -1 -1 -1 0 -1 0 0 -1 -1 0 -1 -1 0 0 ITU= 0 0 0 -1 0 0 0 0 0 -1 1 1 0 1 0 0 0 Eigenvalues --- 0.00170 0.00247 0.00390 0.00519 0.00571 Eigenvalues --- 0.00835 0.00919 0.01247 0.01443 0.01497 Eigenvalues --- 0.01564 0.01815 0.01937 0.02089 0.02104 Eigenvalues --- 0.02147 0.02155 0.02184 0.02187 0.02190 Eigenvalues --- 0.02199 0.02209 0.02213 0.02236 0.02244 Eigenvalues --- 0.02260 0.02273 0.02282 0.02306 0.02479 Eigenvalues --- 0.02506 0.02553 0.02796 0.02876 0.04034 Eigenvalues --- 0.04873 0.05149 0.05252 0.05624 0.05641 Eigenvalues --- 0.05720 0.05817 0.06458 0.06601 0.06986 Eigenvalues --- 0.07745 0.08315 0.08411 0.09237 0.12468 Eigenvalues --- 0.14113 0.14853 0.15889 0.15956 0.15982 Eigenvalues --- 0.15999 0.16001 0.16003 0.16005 0.16008 Eigenvalues --- 0.16021 0.16082 0.16110 0.16308 0.17279 Eigenvalues --- 0.17479 0.19260 0.20368 0.20955 0.22015 Eigenvalues --- 0.22472 0.22730 0.23435 0.23941 0.24102 Eigenvalues --- 0.24290 0.24480 0.24891 0.24997 0.25025 Eigenvalues --- 0.25295 0.25545 0.25968 0.26858 0.27511 Eigenvalues --- 0.28163 0.29186 0.29579 0.30559 0.31495 Eigenvalues --- 0.32622 0.33202 0.33891 0.34109 0.34497 Eigenvalues --- 0.34555 0.34579 0.34649 0.34937 0.35071 Eigenvalues --- 0.35472 0.35495 0.35512 0.35577 0.35627 Eigenvalues --- 0.35663 0.35735 0.35933 0.36100 0.36293 Eigenvalues --- 0.37018 0.39400 0.40254 0.41936 0.42546 Eigenvalues --- 0.42938 0.43358 0.44318 0.45895 0.46180 Eigenvalues --- 0.46731 0.46864 0.47322 0.47492 0.47699 Eigenvalues --- 0.48125 0.49268 0.49495 0.50414 0.52548 Eigenvalues --- 0.53130 0.53255 0.54824 0.56828 0.60690 Eigenvalues --- 0.64265 0.65912 1.29553 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 37 36 35 34 33 32 31 30 29 28 RFO step: Lambda=-3.87939353D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.70279898D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002591 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29779 0.00000 0.00000 -0.00000 -0.00000 3.29779 R2 3.24217 -0.00000 0.00000 0.00000 0.00000 3.24217 R3 2.55464 -0.00000 0.00000 -0.00000 -0.00000 2.55464 R4 2.53213 0.00000 0.00000 0.00000 0.00000 2.53213 R5 2.65871 0.00000 0.00000 0.00000 0.00000 2.65871 R6 1.83934 0.00000 0.00000 0.00000 0.00000 1.83934 R7 2.54915 0.00000 0.00000 0.00000 0.00000 2.54915 R8 2.74124 -0.00000 0.00000 -0.00000 -0.00000 2.74124 R9 2.53557 -0.00000 0.00000 -0.00000 -0.00000 2.53557 R10 2.44885 -0.00000 0.00000 0.00000 0.00000 2.44885 R11 2.60878 0.00000 0.00000 -0.00000 -0.00000 2.60878 R12 2.49833 0.00000 0.00000 0.00000 0.00000 2.49833 R13 2.49887 -0.00000 0.00000 0.00000 0.00000 2.49887 R14 2.56132 -0.00000 0.00000 -0.00000 -0.00000 2.56132 R15 2.18818 -0.00000 0.00000 -0.00000 -0.00000 2.18818 R16 2.93982 -0.00000 0.00000 0.00000 0.00000 2.93982 R17 2.92475 -0.00000 0.00000 -0.00000 -0.00000 2.92475 R18 2.89469 -0.00000 0.00000 0.00000 0.00000 2.89469 R19 2.89268 0.00000 0.00000 0.00000 0.00000 2.89268 R20 2.84854 -0.00000 0.00000 0.00000 0.00000 2.84854 R21 2.06949 -0.00000 0.00000 -0.00000 -0.00000 2.06949 R22 2.06506 0.00000 0.00000 0.00000 0.00000 2.06506 R23 2.05967 -0.00000 0.00000 -0.00000 -0.00000 2.05967 R24 2.63332 -0.00000 0.00000 0.00000 0.00000 2.63332 R25 2.63704 -0.00000 0.00000 -0.00000 -0.00000 2.63704 R26 2.06065 -0.00000 0.00000 -0.00000 -0.00000 2.06065 R27 2.06429 -0.00000 0.00000 -0.00000 -0.00000 2.06429 R28 2.06364 0.00000 0.00000 -0.00000 -0.00000 2.06364 R29 2.61506 -0.00000 0.00000 -0.00000 -0.00000 2.61506 R30 2.63055 0.00000 0.00000 0.00000 0.00000 2.63055 R31 2.04781 -0.00000 0.00000 -0.00000 -0.00000 2.04781 R32 2.58571 0.00000 0.00000 0.00000 0.00000 2.58571 R33 2.78745 0.00000 0.00000 0.00000 0.00000 2.78745 R34 2.62054 -0.00000 0.00000 0.00000 0.00000 2.62054 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0.02184 D103 0.00828 0.00000 0.00000 0.00000 0.00000 0.00828 D104 -3.11988 0.00000 0.00000 0.00000 0.00000 -3.11988 D105 3.13486 -0.00000 0.00000 -0.00000 -0.00000 3.13486 D106 -0.00403 -0.00000 0.00000 -0.00000 -0.00000 -0.00403 D107 -0.00661 -0.00000 0.00000 -0.00000 -0.00000 -0.00661 D108 3.13769 0.00000 0.00000 -0.00000 -0.00000 3.13769 D109 -0.00445 0.00000 0.00000 -0.00000 -0.00000 -0.00445 D110 -3.13934 -0.00000 0.00000 0.00000 0.00000 -3.13934 D111 3.12388 0.00000 0.00000 -0.00000 -0.00000 3.12388 D112 -0.01101 0.00000 0.00000 -0.00000 -0.00000 -0.01101 D113 0.00115 0.00000 0.00000 0.00000 0.00000 0.00115 D114 -3.13882 0.00000 0.00000 0.00000 0.00000 -3.13882 D115 3.14000 -0.00000 0.00000 -0.00000 -0.00000 3.14000 D116 0.00003 -0.00000 0.00000 0.00000 0.00000 0.00003 D117 -0.00112 -0.00000 0.00000 -0.00000 -0.00000 -0.00112 D118 -3.13950 -0.00000 0.00000 -0.00000 -0.00000 -3.13950 D119 3.13381 -0.00000 0.00000 -0.00000 -0.00000 3.13380 D120 -0.00457 -0.00000 0.00000 -0.00000 -0.00000 -0.00457 D121 0.00277 0.00000 0.00000 0.00000 0.00000 0.00277 D122 3.14114 0.00000 0.00000 -0.00000 -0.00000 3.14114 D123 -3.14044 -0.00000 0.00000 0.00000 0.00000 -3.14044 D124 -0.00206 0.00000 0.00000 -0.00000 -0.00000 -0.00206 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000149 0.000006 NO RMS Displacement 0.000026 0.000004 NO Predicted change in Energy=-1.020018D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.754061 -1.556166 2.612423 2 9 0 -3.553488 -0.916300 1.743579 3 9 0 -6.941352 -0.984600 -1.483139 4 8 0 -0.784399 0.301678 -1.226895 5 7 0 -2.197456 2.004088 0.781196 6 7 0 1.567653 -1.039569 0.239328 7 7 0 -1.989652 2.741059 -0.329373 8 7 0 -3.821781 3.467825 0.764183 9 7 0 8.692208 0.789834 -1.727301 10 6 0 -1.505907 -0.181844 -0.120063 11 6 0 -0.868397 -1.541096 0.287590 12 6 0 -1.382537 0.832744 1.042177 13 6 0 -2.976644 -0.398244 -0.489563 14 6 0 -0.781967 -2.492249 -0.908657 15 6 0 0.496939 -1.353674 0.898272 16 6 0 -3.934255 -0.760054 0.455899 17 6 0 -3.422274 -0.242412 -1.802743 18 6 0 2.666612 -0.934887 1.068265 19 6 0 -5.270400 -0.963001 0.158377 20 6 0 -4.754794 -0.437319 -2.155083 21 6 0 -3.298915 2.440018 1.411341 22 6 0 2.412608 -1.177131 2.390779 23 6 0 -5.654081 -0.794284 -1.163492 24 6 0 3.971116 -0.574311 0.481719 25 6 0 -2.987386 3.607757 -0.294724 26 6 0 5.155686 -0.667691 1.224264 27 6 0 4.030125 -0.128787 -0.844940 28 6 0 6.372310 -0.315702 0.661868 29 6 0 5.242489 0.224196 -1.418376 30 6 0 6.417052 0.132583 -0.663765 31 6 0 7.677343 0.496669 -1.253052 32 1 0 -1.521976 -1.972918 1.052877 33 1 0 -0.337290 1.141082 1.123152 34 1 0 -1.711313 0.407174 1.990197 35 1 0 -0.120404 -2.072950 -1.667338 36 1 0 -1.770858 -2.649593 -1.345252 37 1 0 -0.384181 -3.457700 -0.588964 38 1 0 -1.022318 1.238069 -1.345008 39 1 0 -2.696947 0.030351 -2.560246 40 1 0 -5.980190 -1.239386 0.927760 41 1 0 -5.097990 -0.317339 -3.175438 42 1 0 -3.666299 1.987510 2.321952 43 1 0 3.091406 -1.146327 3.230069 44 1 0 -3.109521 4.364472 -1.056196 45 1 0 5.133593 -1.029544 2.246467 46 1 0 3.112407 -0.061376 -1.417169 47 1 0 7.287285 -0.391093 1.238451 48 1 0 5.285679 0.571255 -2.444630 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.440642 0.000000 3 F 8.736115 4.679102 0.000000 4 O 4.534182 4.239698 6.295096 0.000000 5 N 4.973958 3.360605 6.046818 2.987869 0.000000 6 N 2.561325 5.338919 8.681767 3.079107 4.871706 7 N 5.886278 4.485420 6.303257 2.865093 1.348952 8 N 7.042359 4.500194 5.882709 4.818150 2.186606 9 N 9.346180 12.841922 15.735832 9.502356 11.240630 10 C 3.802985 2.864468 5.660959 1.406928 2.463495 11 C 2.835039 3.117690 6.350271 2.386742 3.818164 12 C 3.568980 2.874743 6.370273 2.405928 1.450604 13 C 4.988113 2.363907 4.129154 2.416504 2.827218 14 C 3.953940 4.147204 6.367186 2.811994 5.007620 15 C 1.745116 4.160745 7.818920 2.983010 4.306743 16 C 5.221561 1.351856 3.585097 3.725677 3.280666 17 C 6.217831 3.612165 3.610664 2.754273 3.636437 18 C 2.535402 6.256680 9.941081 4.325081 5.690267 19 C 6.532099 2.337270 2.342461 4.862365 4.316770 20 C 7.370782 4.107569 2.352033 4.143874 4.595887 21 C 5.817105 3.382316 5.776969 4.225587 1.341764 22 C 1.715684 6.006763 10.126246 5.049286 5.827830 23 C 7.476783 3.588654 1.339948 4.991889 4.853962 24 C 3.981631 7.637337 11.095538 5.128513 6.692467 25 C 7.008284 4.994221 6.175429 4.080717 2.086468 26 C 4.700071 8.728184 12.400354 6.498651 7.836033 27 C 4.972260 8.051820 11.023295 4.848797 6.780579 28 C 6.075206 10.002614 13.501928 7.427453 8.878995 29 C 6.289913 9.416364 12.243829 6.030427 7.959831 30 C 6.756830 10.310535 13.430057 7.225414 8.933096 31 C 8.190718 11.709306 14.695351 8.464029 10.194221 32 H 2.790379 2.391767 6.064469 3.303812 4.043101 33 H 3.268658 3.868032 7.411134 2.535198 2.078925 34 H 3.212467 2.281668 6.430739 3.349624 2.061105 35 H 4.398648 4.975767 6.909686 2.504742 5.189576 36 H 4.820165 3.965217 5.433711 3.114018 5.134248 37 H 3.893623 4.684440 7.064861 3.834065 5.915778 38 H 5.159897 4.537345 6.324104 0.973337 2.547248 39 H 6.417398 4.489178 4.495025 2.347186 3.912845 40 H 6.948999 2.580471 2.607907 5.832124 4.985046 41 H 8.323492 5.190469 2.589806 4.773580 5.427436 42 H 5.672883 2.962997 5.834221 4.872545 2.128780 43 H 2.452067 6.813015 11.085879 6.081374 6.625267 44 H 7.964923 5.993530 6.593768 4.684189 3.127184 45 H 4.426235 8.702362 12.637891 6.989924 8.068100 46 H 4.902429 7.426667 10.096275 3.918305 6.106849 47 H 6.777035 10.865236 14.498738 8.468172 9.793176 48 H 7.115846 9.893674 12.363067 6.196886 8.273831 6 7 8 9 10 6 N 0.000000 7 N 5.222163 0.000000 8 N 7.045429 2.254052 0.000000 9 N 7.614041 10.948224 13.037601 0.000000 10 C 3.211171 2.970048 4.411944 10.369615 0.000000 11 C 2.487609 4.469307 5.834287 10.044809 1.555687 12 C 3.585212 2.427222 3.601506 10.448557 1.547711 13 C 4.646850 3.294699 4.151220 11.794305 1.531806 14 C 2.991465 5.401998 6.896474 10.059932 2.546358 15 C 1.295877 4.945410 6.474270 8.868522 2.534084 16 C 5.513259 4.081168 4.240596 12.907210 2.561823 17 C 5.450219 3.622751 4.529301 12.158614 2.550989 18 C 1.380509 6.094814 7.847011 6.862773 4.403306 19 C 6.838961 4.972049 4.700821 14.197980 3.854756 20 C 6.787433 4.591439 4.964149 13.509655 3.842115 21 C 6.096280 2.198837 1.322343 12.504448 3.526222 22 C 2.315516 6.490865 7.942861 7.762789 4.759168 23 C 7.360809 5.159695 5.023826 14.444491 4.321016 24 C 2.460051 6.868792 8.783387 5.387891 5.523943 25 C 6.529259 1.322059 1.355390 12.099830 4.072636 26 C 3.739301 8.067789 9.894902 4.831470 6.813228 27 C 2.840586 6.688762 8.785063 4.832953 5.583539 28 C 4.877217 8.958166 10.874053 3.508883 7.918057 29 C 4.224867 7.734622 9.871458 3.509407 6.884136 30 C 5.070127 8.808441 10.862623 2.596039 7.947814 31 C 6.474221 9.967008 12.046861 1.157933 9.277722 32 H 3.328485 4.934665 5.913893 10.940372 2.141026 33 H 3.027407 2.720304 4.205267 9.475247 2.159023 34 H 3.988763 3.302257 3.914687 11.054387 2.200530 35 H 2.748233 5.334690 7.093142 9.266135 2.808907 36 H 4.030971 5.489900 6.788137 11.020498 2.767864 37 H 3.216066 6.408552 7.849267 10.085543 3.494190 38 H 3.795485 2.055778 4.154213 9.732373 1.936621 39 H 5.212404 3.581200 4.912566 11.444801 2.723618 40 H 7.581808 5.774836 5.181055 15.048134 4.715458 41 H 7.524163 5.207268 5.610417 13.910157 4.717704 42 H 6.394903 3.226222 2.154566 13.059998 3.916226 43 H 3.358237 7.321103 8.669668 7.726139 5.769653 44 H 7.263470 2.101868 2.150597 12.349463 4.910898 45 H 4.092022 8.461266 10.130263 5.636018 7.099438 46 H 2.467207 5.921820 8.080627 5.652868 4.798523 47 H 5.842342 9.916148 11.769772 3.487704 8.899975 48 H 4.860257 7.881167 10.081291 3.488091 7.217784 11 12 13 14 15 11 C 0.000000 12 C 2.543395 0.000000 13 C 2.520869 2.530363 0.000000 14 C 1.530741 3.901540 3.062206 0.000000 15 C 1.507383 2.886791 3.860662 2.489367 0.000000 16 C 3.168255 3.064635 1.393493 3.847003 4.492612 17 C 3.546598 3.661974 1.395460 3.582231 4.887803 18 C 3.670590 4.418236 5.878874 4.269226 2.216249 19 C 4.441680 4.372788 2.449508 4.860370 5.827715 20 C 4.721129 4.817431 2.436658 4.643240 6.143565 21 C 4.797864 2.528264 3.431185 6.003722 5.391090 22 C 3.914188 4.501272 6.160120 4.777146 2.434857 23 C 5.056297 5.075261 2.789210 5.165803 6.511439 24 C 4.938952 5.563768 7.017533 5.310690 3.584805 25 C 5.598204 3.473261 4.010751 6.515433 6.178961 26 C 6.158715 6.710650 8.315323 6.567654 4.720250 27 C 5.222333 5.812286 7.020949 5.361552 4.125838 28 C 7.353197 7.848644 9.419955 7.641177 5.971034 29 C 6.585552 7.093350 8.294834 6.628194 5.511513 30 C 7.535519 8.014615 9.410295 7.666524 6.300528 31 C 8.919402 9.352136 10.718733 8.978427 7.720762 32 H 1.095126 2.809145 2.640981 2.159846 2.117401 33 H 2.859076 1.092781 3.454934 4.186536 2.640135 34 H 2.721238 1.089930 2.898098 4.204009 3.028079 35 H 2.159654 4.168633 3.514242 1.090446 2.735110 36 H 2.170109 4.239962 2.693453 1.092373 3.443212 37 H 2.162448 4.697365 4.011361 1.092032 2.723081 38 H 3.226891 2.447998 2.688624 3.763435 3.749344 39 H 3.731382 3.917774 2.132991 3.571891 4.906911 40 H 5.160550 5.044326 3.426020 5.653638 6.478205 41 H 5.601749 5.737207 3.423532 5.338219 6.998023 42 H 4.941452 2.861272 3.751275 6.230927 5.524755 43 H 4.949148 5.359082 7.156572 5.826112 3.494500 44 H 6.457874 4.456315 4.798145 7.242507 7.037307 45 H 6.334254 6.883196 8.582561 6.862082 4.839551 46 H 4.576306 5.201188 6.168507 4.618861 3.724510 47 H 8.291067 8.757974 10.408378 8.610328 6.866664 48 H 7.056890 7.529363 8.545654 6.968543 6.149176 16 17 18 19 20 16 C 0.000000 17 C 2.373087 0.000000 18 C 6.631516 6.767329 0.000000 19 C 1.383832 2.789410 7.989045 0.000000 20 C 2.755843 1.392028 8.106467 2.427815 0.000000 21 C 3.399557 4.188195 6.862594 4.127616 4.808121 22 C 6.648337 7.246045 1.368299 8.003629 8.519615 23 C 2.362499 2.386245 8.615941 1.386727 1.385422 24 C 7.907595 7.745395 1.475053 9.255336 9.116633 25 C 4.531862 4.157770 7.379773 5.129258 4.790335 26 C 9.122825 9.106318 2.508230 10.484588 10.473332 27 C 8.094568 7.514556 2.483811 9.391610 8.887434 28 C 10.318195 10.100176 3.778987 11.671554 11.478782 29 C 9.417765 8.685827 3.763243 10.696561 10.046194 30 C 10.449881 9.912126 4.266758 11.767445 11.285343 31 C 11.803774 11.137769 5.704848 13.105984 12.499761 32 H 2.765233 3.841920 4.315324 3.983810 4.806265 33 H 4.122827 4.471246 3.651861 5.449177 5.722981 34 H 2.942441 4.211382 4.670901 4.230844 5.211458 35 H 4.558211 3.777771 4.067698 5.575632 4.938700 36 H 3.390396 2.954825 5.334456 4.165607 3.801823 37 H 4.579526 4.587085 4.291658 5.536892 5.538745 38 H 3.964233 2.856770 4.914655 5.015085 4.170675 39 H 3.354519 1.083656 6.547178 3.873024 2.148862 40 H 2.153663 3.872020 8.653303 1.082655 3.413038 41 H 3.838865 2.167470 8.870142 3.400136 1.083191 42 H 3.332126 4.695232 7.086458 3.994961 5.206579 43 H 7.563408 8.280959 2.213268 8.910033 9.542820 44 H 5.406236 4.677449 8.121592 5.875930 5.193426 45 H 9.246872 9.498344 2.735529 10.611674 10.839953 46 H 7.324752 6.548550 2.671917 8.577105 7.910671 47 H 11.254842 11.133985 4.655673 12.617016 12.511190 48 H 9.756671 8.769408 4.633401 10.979999 10.095155 21 22 23 24 25 21 C 0.000000 22 C 6.831146 0.000000 23 C 4.757865 8.823315 0.000000 24 C 7.924880 2.537094 9.767268 0.000000 25 C 2.090771 7.698507 5.219578 8.155569 0.000000 26 C 9.009613 3.024031 11.071064 1.401178 9.321824 27 C 8.087299 3.766333 9.712271 1.400713 7.969314 28 C 10.084061 4.405727 12.173539 2.421789 10.193748 29 C 9.266755 4.947888 10.947032 2.421644 8.968942 30 C 10.199527 5.203956 12.116974 2.791852 10.032770 31 C 11.460970 6.617896 13.394083 4.229958 11.150502 32 H 4.770746 4.231337 4.834848 5.697051 5.925149 33 H 3.246769 3.813519 6.102675 4.681493 3.888170 34 H 2.643485 4.435901 5.189862 5.960606 4.134364 35 H 6.320449 4.866924 5.701792 4.858487 6.509538 36 H 5.986476 5.798919 4.307508 6.372981 6.460493 37 H 6.876043 4.679945 5.932597 5.331876 7.535512 38 H 3.771609 5.620321 5.061288 5.617476 3.252692 39 H 4.684267 7.216523 3.372771 7.354063 4.244381 40 H 4.578330 8.519587 2.162821 9.983475 5.826332 41 H 5.646080 9.387816 2.141178 9.782101 5.306556 42 H 1.081178 6.853670 4.882415 8.263140 3.151685 43 H 7.550222 1.079872 9.793408 2.941857 8.483937 44 H 3.134985 8.548971 5.753179 8.768819 1.080450 45 H 9.156555 2.728804 11.316231 2.161696 9.690847 46 H 7.440598 4.029280 8.800729 2.146220 7.206240 47 H 10.959595 5.070324 13.168555 3.406345 11.131500 48 H 9.594584 5.890039 11.098845 3.406452 9.071165 26 27 28 29 30 26 C 0.000000 27 C 2.416384 0.000000 28 C 1.385770 2.791278 0.000000 29 C 2.790438 1.386813 2.428044 0.000000 30 C 2.407517 2.408020 1.400094 1.399081 0.000000 31 C 3.721772 3.722895 2.455601 2.455623 1.438107 32 H 6.806186 6.150477 8.075829 7.529435 8.390958 33 H 5.784001 4.955833 6.881405 6.199515 7.059128 34 H 6.992687 6.425681 8.223866 7.746433 8.555071 35 H 6.178449 4.656501 7.118177 5.839476 6.972078 36 H 7.649010 6.344776 8.705559 7.579647 8.674492 37 H 6.462357 5.534734 7.555587 6.775227 7.691066 38 H 6.957069 5.257904 7.818074 6.346742 7.551849 39 H 8.744920 6.944142 9.630846 8.023472 9.309784 40 H 11.154483 10.226550 12.389840 11.558328 12.574056 41 H 11.163242 9.422805 12.095151 10.502668 11.794368 42 H 9.278061 8.587367 10.432369 9.821702 10.678447 43 H 2.917807 4.303752 4.248521 5.302219 5.278019 44 H 9.941671 8.438517 10.712651 9.328941 10.431610 45 H 1.084585 3.403793 2.134232 3.874893 3.386334 46 H 3.394080 1.083604 3.874795 2.149140 3.394984 47 H 2.149517 3.875359 1.084118 3.408592 2.156378 48 H 3.874618 2.150693 3.408487 1.084211 2.154975 31 32 33 34 35 31 C 0.000000 32 H 9.800186 0.000000 33 H 8.384269 3.332479 0.000000 34 H 9.933456 2.565006 1.782786 0.000000 35 H 8.220671 3.061696 4.261910 4.696761 0.000000 36 H 9.958713 2.504167 4.745245 4.524664 1.777711 37 H 9.003678 2.488935 4.907375 4.832245 1.774825 38 H 8.731680 4.038558 2.563295 3.505523 3.446766 39 H 10.466714 4.295149 4.513217 4.671188 3.443797 40 H 13.939083 4.519889 6.127571 4.697153 6.462697 41 H 12.944779 5.779919 6.577927 6.219186 5.489344 42 H 11.986721 4.679066 3.638112 2.535644 6.706350 43 H 6.620320 5.167854 4.628963 5.197765 5.929498 44 H 11.461025 6.865203 4.777559 5.186107 7.123813 45 H 4.587660 6.827241 5.991996 6.998756 6.634083 46 H 4.601846 5.588617 4.449669 5.924354 3.815768 47 H 2.673547 8.952078 7.777853 9.065160 8.133026 48 H 2.673103 8.065330 6.683678 8.285681 6.068091 36 37 38 39 40 36 H 0.000000 37 H 1.774228 0.000000 38 H 3.959069 4.798861 0.000000 39 H 3.084793 4.626159 2.395782 0.000000 40 H 4.987358 6.207792 5.990305 4.955613 0.000000 41 H 4.456320 6.226693 4.730842 2.502869 4.297055 42 H 6.208365 6.992570 4.582454 5.348455 4.208412 43 H 6.843609 5.657487 6.598439 8.271478 9.359655 44 H 7.146515 8.296515 3.770176 4.606190 6.601519 45 H 7.949620 6.661940 7.479038 9.249067 11.193713 46 H 5.527234 4.944398 4.334711 5.921456 9.463706 47 H 9.686398 8.461377 8.853131 10.690772 13.298196 48 H 7.834360 7.198839 6.437751 8.001766 11.898371 41 42 43 44 45 41 H 0.000000 42 H 6.130527 0.000000 43 H 10.429954 7.504144 0.000000 44 H 5.510403 4.167953 9.337691 0.000000 45 H 11.601275 9.303032 2.269723 10.389992 0.000000 46 H 8.400455 8.008110 4.772252 7.644006 4.294738 47 H 13.148493 11.261115 4.705563 11.660805 2.462134 48 H 10.447212 10.240312 6.321956 9.316417 4.959040 46 47 48 46 H 0.000000 47 H 4.958895 0.000000 48 H 2.485760 4.300887 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2893851 0.0618057 0.0598614 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3108.1297659096 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : TetraHydroFuran, Eps= 7.425700 Eps(inf)= 1.974025 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-44069.chk" B after Tr= -0.000000 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= 41270043. Iteration 1 A*A^-1 deviation from unit magnitude is 3.44D-15 for 1135. Iteration 1 A*A^-1 deviation from orthogonality is 2.44D-15 for 1309 824. Iteration 1 A^-1*A deviation from unit magnitude is 3.22D-15 for 1135. Iteration 1 A^-1*A deviation from orthogonality is 2.20D-15 for 3380 3161. Error on total polarization charges = 0.00945 SCF Done: E(RM062X) = -1794.88001253 A.U. after 4 cycles NFock= 4 Conv=0.42D-08 -V/T= 2.0070 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000580 -0.000003299 -0.000001900 2 9 0.000000400 -0.000002428 -0.000000375 3 9 -0.000000102 0.000001267 0.000000069 4 8 -0.000000236 0.000001435 0.000000605 5 7 -0.000000098 -0.000001054 0.000002688 6 7 0.000000181 -0.000000214 -0.000001401 7 7 -0.000000377 0.000000539 0.000004047 8 7 -0.000000194 -0.000001084 0.000005148 9 7 -0.000000299 0.000002730 -0.000000402 10 6 0.000000041 0.000000090 0.000000053 11 6 0.000000217 -0.000000432 -0.000001587 12 6 0.000000165 -0.000001451 0.000001410 13 6 0.000000142 0.000000334 0.000000190 14 6 0.000000066 0.000001069 -0.000002765 15 6 0.000000065 -0.000000980 -0.000001660 16 6 0.000000077 -0.000000890 -0.000000148 17 6 -0.000000381 0.000001924 0.000000277 18 6 0.000000602 -0.000001100 -0.000001471 19 6 -0.000000014 -0.000000625 -0.000000273 20 6 -0.000000316 0.000002233 0.000000417 21 6 -0.000000025 -0.000002129 0.000003790 22 6 0.000000401 -0.000002636 -0.000001899 23 6 -0.000000158 0.000000967 0.000000103 24 6 0.000000117 -0.000000308 -0.000001250 25 6 -0.000000056 -0.000000246 0.000004646 26 6 -0.000000119 -0.000001125 -0.000001651 27 6 -0.000000174 0.000001181 -0.000000355 28 6 0.000000143 -0.000000356 -0.000001158 29 6 -0.000000447 0.000002096 -0.000000659 30 6 -0.000000093 0.000001251 -0.000000796 31 6 -0.000000119 0.000002191 -0.000000593 32 1 0.000000309 -0.000001415 -0.000002023 33 1 0.000000106 -0.000001461 0.000001590 34 1 0.000000266 -0.000002610 0.000000920 35 1 -0.000000139 0.000001997 -0.000002400 36 1 -0.000000066 0.000001491 -0.000002861 37 1 0.000000150 0.000000643 -0.000004041 38 1 -0.000000340 0.000001518 0.000001790 39 1 -0.000000441 0.000002908 0.000000593 40 1 0.000000256 -0.000001609 -0.000000429 41 1 -0.000000490 0.000003468 0.000000600 42 1 0.000000210 -0.000003203 0.000003179 43 1 0.000000595 -0.000003750 -0.000001791 44 1 -0.000000540 0.000001072 0.000005971 45 1 0.000000480 -0.000002328 -0.000002022 46 1 -0.000000214 0.000001928 -0.000000515 47 1 0.000000280 -0.000000948 -0.000001566 48 1 -0.000000412 0.000003351 -0.000000097 ------------------------------------------------------------------- Cartesian Forces: Max 0.000005971 RMS 0.000001633 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000285 RMS 0.000000070 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 38 DE= 6.37D-12 DEPred=-1.02D-11 R=-6.24D-01 Trust test=-6.24D-01 RLast= 6.77D-05 DXMaxT set to 5.00D-02 ITU= -1 -1 0 0 -1 0 0 -1 -1 -1 0 -1 0 0 -1 -1 0 -1 -1 0 ITU= 0 0 0 0 -1 0 0 0 0 0 -1 1 1 0 1 0 0 0 Eigenvalues --- 0.00122 0.00273 0.00389 0.00496 0.00553 Eigenvalues --- 0.00836 0.00927 0.01257 0.01457 0.01494 Eigenvalues --- 0.01563 0.01813 0.01939 0.02088 0.02105 Eigenvalues --- 0.02147 0.02156 0.02184 0.02189 0.02191 Eigenvalues --- 0.02199 0.02209 0.02213 0.02236 0.02241 Eigenvalues --- 0.02260 0.02273 0.02282 0.02307 0.02486 Eigenvalues --- 0.02507 0.02554 0.02797 0.02937 0.04037 Eigenvalues --- 0.04877 0.05149 0.05254 0.05626 0.05641 Eigenvalues --- 0.05721 0.05816 0.06556 0.06723 0.07124 Eigenvalues --- 0.07748 0.08348 0.08410 0.09241 0.12478 Eigenvalues --- 0.14412 0.14948 0.15887 0.15947 0.15981 Eigenvalues --- 0.15999 0.16001 0.16003 0.16005 0.16007 Eigenvalues --- 0.16018 0.16084 0.16097 0.16315 0.17279 Eigenvalues --- 0.17451 0.19497 0.20366 0.21115 0.22010 Eigenvalues --- 0.22484 0.22740 0.23442 0.23950 0.24085 Eigenvalues --- 0.24261 0.24461 0.24899 0.24994 0.25010 Eigenvalues --- 0.25295 0.25570 0.25970 0.26855 0.27527 Eigenvalues --- 0.28293 0.29104 0.29565 0.30559 0.31535 Eigenvalues --- 0.32665 0.33244 0.33861 0.34117 0.34487 Eigenvalues --- 0.34564 0.34577 0.34633 0.34937 0.35184 Eigenvalues --- 0.35470 0.35490 0.35520 0.35581 0.35636 Eigenvalues --- 0.35658 0.35735 0.35925 0.36102 0.36304 Eigenvalues --- 0.37067 0.39593 0.40344 0.42099 0.42523 Eigenvalues --- 0.43003 0.43373 0.44465 0.45922 0.46203 Eigenvalues --- 0.46734 0.46861 0.47312 0.47515 0.47700 Eigenvalues --- 0.48149 0.49469 0.49510 0.50461 0.52603 Eigenvalues --- 0.53138 0.53264 0.54837 0.56817 0.60796 Eigenvalues --- 0.64318 0.65867 1.29505 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 38 37 36 35 34 33 32 31 30 29 RFO step: Lambda=-8.99761903D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. 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: 0.28878 0.71122 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00001582 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29779 -0.00000 0.00000 0.00000 0.00000 3.29779 R2 3.24217 0.00000 -0.00000 -0.00000 -0.00000 3.24217 R3 2.55464 0.00000 0.00000 -0.00000 0.00000 2.55464 R4 2.53213 -0.00000 -0.00000 0.00000 -0.00000 2.53213 R5 2.65871 -0.00000 -0.00000 -0.00000 -0.00000 2.65871 R6 1.83934 -0.00000 -0.00000 0.00000 -0.00000 1.83934 R7 2.54915 -0.00000 -0.00000 -0.00000 -0.00000 2.54915 R8 2.74124 0.00000 0.00000 0.00000 0.00000 2.74124 R9 2.53557 0.00000 0.00000 -0.00000 0.00000 2.53557 R10 2.44885 0.00000 -0.00000 -0.00000 -0.00000 2.44885 R11 2.60878 -0.00000 0.00000 0.00000 0.00000 2.60878 R12 2.49833 -0.00000 -0.00000 -0.00000 -0.00000 2.49833 R13 2.49887 0.00000 -0.00000 0.00000 0.00000 2.49887 R14 2.56132 0.00000 0.00000 -0.00000 0.00000 2.56132 R15 2.18818 0.00000 0.00000 0.00000 0.00000 2.18818 R16 2.93982 -0.00000 -0.00000 0.00000 0.00000 2.93982 R17 2.92475 0.00000 0.00000 -0.00000 -0.00000 2.92475 R18 2.89469 -0.00000 -0.00000 -0.00000 -0.00000 2.89469 R19 2.89268 -0.00000 -0.00000 -0.00000 -0.00000 2.89268 R20 2.84854 -0.00000 -0.00000 -0.00000 -0.00000 2.84854 R21 2.06949 0.00000 0.00000 -0.00000 0.00000 2.06949 R22 2.06506 0.00000 -0.00000 0.00000 0.00000 2.06506 R23 2.05967 0.00000 0.00000 0.00000 0.00000 2.05967 R24 2.63332 0.00000 -0.00000 -0.00000 -0.00000 2.63332 R25 2.63704 0.00000 0.00000 0.00000 0.00000 2.63704 R26 2.06065 -0.00000 0.00000 -0.00000 -0.00000 2.06065 R27 2.06429 0.00000 0.00000 0.00000 0.00000 2.06429 R28 2.06364 0.00000 0.00000 0.00000 0.00000 2.06364 R29 2.61506 0.00000 0.00000 0.00000 0.00000 2.61506 R30 2.63055 -0.00000 -0.00000 -0.00000 -0.00000 2.63055 R31 2.04781 -0.00000 0.00000 0.00000 0.00000 2.04781 R32 2.58571 -0.00000 -0.00000 -0.00000 -0.00000 2.58571 R33 2.78745 -0.00000 -0.00000 -0.00000 -0.00000 2.78745 R34 2.62054 -0.00000 -0.00000 -0.00000 -0.00000 2.62053 R35 2.04592 -0.00000 -0.00000 -0.00000 -0.00000 2.04592 R36 2.61807 -0.00000 0.00000 0.00000 0.00000 2.61807 R37 2.04693 -0.00000 -0.00000 -0.00000 -0.00000 2.04693 R38 2.04313 0.00000 0.00000 0.00000 0.00000 2.04313 R39 2.04066 -0.00000 -0.00000 -0.00000 -0.00000 2.04066 R40 2.64784 -0.00000 -0.00000 -0.00000 -0.00000 2.64784 R41 2.64696 -0.00000 -0.00000 -0.00000 -0.00000 2.64696 R42 2.04176 0.00000 0.00000 0.00000 0.00000 2.04176 R43 2.61873 0.00000 0.00000 0.00000 0.00000 2.61873 R44 2.04957 -0.00000 -0.00000 -0.00000 -0.00000 2.04957 R45 2.62070 0.00000 0.00000 0.00000 0.00000 2.62070 R46 2.04771 0.00000 -0.00000 0.00000 -0.00000 2.04771 R47 2.64579 0.00000 0.00000 -0.00000 -0.00000 2.64579 R48 2.04869 0.00000 -0.00000 -0.00000 -0.00000 2.04869 R49 2.64388 0.00000 0.00000 -0.00000 0.00000 2.64388 R50 2.04886 0.00000 -0.00000 -0.00000 -0.00000 2.04886 R51 2.71763 0.00000 0.00000 -0.00000 0.00000 2.71763 A1 1.56070 -0.00000 -0.00000 -0.00000 -0.00000 1.56070 A2 1.87626 -0.00000 0.00000 -0.00000 -0.00000 1.87626 A3 2.09755 0.00000 -0.00000 0.00000 0.00000 2.09755 A4 1.91305 0.00000 0.00000 0.00000 0.00000 1.91305 A5 2.26402 -0.00000 -0.00000 0.00000 0.00000 2.26402 A6 1.95065 0.00000 0.00000 -0.00000 0.00000 1.95065 A7 1.79294 0.00000 0.00000 -0.00000 0.00000 1.79294 A8 1.79177 -0.00000 0.00000 -0.00000 0.00000 1.79177 A9 1.87158 0.00000 0.00000 0.00000 0.00000 1.87158 A10 1.90138 0.00000 0.00000 0.00000 0.00000 1.90138 A11 1.92961 -0.00000 -0.00000 0.00000 0.00000 1.92961 A12 1.92125 -0.00000 -0.00000 -0.00000 -0.00000 1.92125 A13 1.91053 0.00000 -0.00000 0.00000 -0.00000 1.91053 A14 1.92867 0.00000 0.00000 -0.00000 -0.00000 1.92867 A15 1.94042 0.00000 0.00000 0.00000 0.00000 1.94042 A16 1.94841 -0.00000 0.00000 -0.00000 -0.00000 1.94841 A17 1.85779 -0.00000 -0.00000 0.00000 -0.00000 1.85779 A18 1.92060 0.00000 -0.00000 0.00000 0.00000 1.92060 A19 1.91218 -0.00000 0.00000 -0.00000 -0.00000 1.91218 A20 1.88230 0.00000 0.00000 -0.00000 0.00000 1.88230 A21 1.92779 0.00000 -0.00000 0.00000 0.00000 1.92779 A22 1.89952 0.00000 0.00000 -0.00000 0.00000 1.89952 A23 1.87792 -0.00000 -0.00000 -0.00000 -0.00000 1.87792 A24 1.89321 0.00000 0.00000 -0.00000 0.00000 1.89321 A25 1.95321 -0.00000 -0.00000 -0.00000 -0.00000 1.95321 A26 1.91160 0.00000 0.00000 -0.00000 -0.00000 1.91160 A27 2.13273 0.00000 0.00000 -0.00000 0.00000 2.13273 A28 2.11511 0.00000 -0.00000 0.00000 -0.00000 2.11511 A29 2.03535 -0.00000 -0.00000 0.00000 -0.00000 2.03535 A30 1.91670 0.00000 0.00000 0.00000 0.00000 1.91670 A31 1.92914 -0.00000 0.00000 -0.00000 0.00000 1.92914 A32 1.91892 0.00000 0.00000 0.00000 0.00000 1.91892 A33 1.90342 -0.00000 -0.00000 -0.00000 -0.00000 1.90342 A34 1.89931 0.00000 -0.00000 0.00000 -0.00000 1.89931 A35 1.89591 -0.00000 -0.00000 0.00000 -0.00000 1.89591 A36 1.98871 -0.00000 -0.00000 0.00000 -0.00000 1.98871 A37 2.11410 0.00000 0.00000 -0.00000 -0.00000 2.11410 A38 2.18037 -0.00000 -0.00000 0.00000 0.00000 2.18037 A39 2.07456 -0.00000 -0.00000 0.00000 -0.00000 2.07456 A40 2.04856 0.00000 -0.00000 -0.00000 -0.00000 2.04856 A41 2.16003 -0.00000 0.00000 0.00000 0.00000 2.16003 A42 2.12733 -0.00000 0.00000 -0.00000 0.00000 2.12733 A43 2.06255 0.00000 0.00000 -0.00000 0.00000 2.06255 A44 2.09328 -0.00000 -0.00000 0.00000 -0.00000 2.09328 A45 2.00332 -0.00000 -0.00000 -0.00000 -0.00000 2.00332 A46 2.07576 -0.00000 -0.00000 0.00000 -0.00000 2.07576 A47 2.20407 0.00000 0.00000 -0.00000 0.00000 2.20407 A48 2.04232 -0.00000 0.00000 -0.00000 -0.00000 2.04232 A49 2.11491 0.00000 0.00000 -0.00000 -0.00000 2.11491 A50 2.12595 -0.00000 -0.00000 0.00000 0.00000 2.12595 A51 2.06721 0.00000 0.00000 0.00000 0.00000 2.06721 A52 2.12494 -0.00000 -0.00000 0.00000 -0.00000 2.12494 A53 2.09104 -0.00000 -0.00000 -0.00000 -0.00000 2.09104 A54 1.92546 -0.00000 -0.00000 -0.00000 -0.00000 1.92546 A55 2.13947 0.00000 -0.00000 0.00000 -0.00000 2.13947 A56 2.21823 0.00000 0.00000 0.00000 0.00000 2.21823 A57 1.92136 0.00000 0.00000 0.00000 0.00000 1.92136 A58 2.11012 -0.00000 -0.00000 -0.00000 -0.00000 2.11012 A59 2.25166 -0.00000 0.00000 -0.00000 0.00000 2.25166 A60 2.06680 0.00000 0.00000 0.00000 0.00000 2.06680 A61 2.08225 -0.00000 0.00000 -0.00000 -0.00000 2.08225 A62 2.13413 0.00000 -0.00000 0.00000 -0.00000 2.13413 A63 2.11840 0.00000 0.00000 -0.00000 0.00000 2.11840 A64 2.08476 -0.00000 -0.00000 0.00000 -0.00000 2.08476 A65 2.08003 0.00000 -0.00000 -0.00000 -0.00000 2.08003 A66 2.00136 -0.00000 -0.00000 -0.00000 -0.00000 2.00136 A67 2.12466 0.00000 0.00000 0.00000 0.00000 2.12466 A68 2.15715 -0.00000 -0.00000 -0.00000 -0.00000 2.15715 A69 2.10624 0.00000 0.00000 0.00000 0.00000 2.10624 A70 2.09957 0.00000 0.00000 0.00000 0.00000 2.09957 A71 2.07730 -0.00000 -0.00000 -0.00000 -0.00000 2.07730 A72 2.10530 0.00000 0.00000 0.00000 0.00000 2.10530 A73 2.07632 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3.13853 D97 3.14013 0.00000 0.00000 -0.00000 -0.00000 3.14013 D98 -0.00087 0.00000 -0.00000 -0.00000 -0.00000 -0.00087 D99 -0.00175 0.00000 -0.00000 -0.00000 -0.00000 -0.00175 D100 3.14044 0.00000 -0.00000 0.00000 -0.00000 3.14044 D101 -3.13318 -0.00000 -0.00000 0.00000 -0.00000 -3.13318 D102 0.02184 -0.00000 -0.00000 0.00000 -0.00000 0.02184 D103 0.00828 0.00000 -0.00000 0.00000 -0.00000 0.00828 D104 -3.11988 -0.00000 -0.00000 -0.00000 -0.00000 -3.11988 D105 3.13486 0.00000 0.00000 -0.00000 0.00000 3.13486 D106 -0.00403 0.00000 0.00000 -0.00000 0.00000 -0.00403 D107 -0.00661 0.00000 0.00000 -0.00000 0.00000 -0.00661 D108 3.13769 -0.00000 0.00000 -0.00000 0.00000 3.13769 D109 -0.00445 -0.00000 0.00000 -0.00000 0.00000 -0.00445 D110 -3.13934 -0.00000 -0.00000 -0.00000 -0.00000 -3.13934 D111 3.12388 -0.00000 0.00000 0.00000 0.00000 3.12388 D112 -0.01101 0.00000 0.00000 0.00000 0.00000 -0.01101 D113 0.00115 -0.00000 -0.00000 -0.00000 -0.00000 0.00115 D114 -3.13882 -0.00000 -0.00000 -0.00000 -0.00000 -3.13882 D115 3.14000 0.00000 0.00000 -0.00000 -0.00000 3.14000 D116 0.00003 0.00000 -0.00000 -0.00000 -0.00000 0.00003 D117 -0.00112 0.00000 0.00000 0.00000 0.00000 -0.00112 D118 -3.13950 0.00000 0.00000 -0.00000 0.00000 -3.13950 D119 3.13380 0.00000 0.00000 0.00000 0.00000 3.13380 D120 -0.00457 0.00000 0.00000 0.00000 0.00000 -0.00457 D121 0.00277 0.00000 -0.00000 0.00000 -0.00000 0.00277 D122 3.14114 0.00000 0.00000 0.00000 0.00000 3.14114 D123 -3.14044 0.00000 -0.00000 0.00000 0.00000 -3.14044 D124 -0.00206 0.00000 0.00000 0.00000 0.00000 -0.00206 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000105 0.000006 NO RMS Displacement 0.000016 0.000004 NO Predicted change in Energy=-1.975461D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.754061 -1.556163 2.612422 2 9 0 -3.553491 -0.916305 1.743575 3 9 0 -6.941348 -0.984601 -1.483150 4 8 0 -0.784398 0.301685 -1.226891 5 7 0 -2.197461 2.004086 0.781205 6 7 0 1.567654 -1.039568 0.239326 7 7 0 -1.989656 2.741062 -0.329361 8 7 0 -3.821784 3.467825 0.764199 9 7 0 8.692210 0.789820 -1.727308 10 6 0 -1.505907 -0.181842 -0.120061 11 6 0 -0.868396 -1.541094 0.287588 12 6 0 -1.382541 0.832742 1.042183 13 6 0 -2.976644 -0.398243 -0.489565 14 6 0 -0.781966 -2.492245 -0.908661 15 6 0 0.496940 -1.353672 0.898270 16 6 0 -3.934256 -0.760056 0.455895 17 6 0 -3.422271 -0.242407 -1.802745 18 6 0 2.666613 -0.934885 1.068264 19 6 0 -5.270400 -0.963004 0.158369 20 6 0 -4.754790 -0.437315 -2.155088 21 6 0 -3.298919 2.440015 1.411353 22 6 0 2.412608 -1.177127 2.390778 23 6 0 -5.654079 -0.794284 -1.163500 24 6 0 3.971117 -0.574311 0.481717 25 6 0 -2.987390 3.607760 -0.294708 26 6 0 5.155683 -0.667665 1.224271 27 6 0 4.030130 -0.128816 -0.844951 28 6 0 6.372308 -0.315679 0.661873 29 6 0 5.242494 0.224164 -1.418388 30 6 0 6.417054 0.132576 -0.663769 31 6 0 7.677345 0.496659 -1.253058 32 1 0 -1.521975 -1.972918 1.052875 33 1 0 -0.337295 1.141081 1.123162 34 1 0 -1.711318 0.407167 1.990201 35 1 0 -0.120404 -2.072943 -1.667341 36 1 0 -1.770858 -2.649588 -1.345255 37 1 0 -0.384179 -3.457696 -0.588970 38 1 0 -1.022319 1.238077 -1.345001 39 1 0 -2.696944 0.030359 -2.560246 40 1 0 -5.980191 -1.239392 0.927750 41 1 0 -5.097984 -0.317332 -3.175443 42 1 0 -3.666303 1.987503 2.321962 43 1 0 3.091405 -1.146324 3.230069 44 1 0 -3.109525 4.364478 -1.056177 45 1 0 5.133589 -1.029493 2.246483 46 1 0 3.112415 -0.061425 -1.417187 47 1 0 7.287280 -0.391049 1.238463 48 1 0 5.285686 0.571199 -2.444650 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.440644 0.000000 3 F 8.736116 4.679102 0.000000 4 O 4.534179 4.239698 6.295096 0.000000 5 N 4.973954 3.360604 6.046819 2.987869 0.000000 6 N 2.561325 5.338922 8.681766 3.079107 4.871710 7 N 5.886273 4.485418 6.303257 2.865094 1.348952 8 N 7.042354 4.500195 5.882716 4.818153 2.186606 9 N 9.346181 12.841927 15.735830 9.502358 11.240642 10 C 3.802983 2.864468 5.660959 1.406928 2.463495 11 C 2.835039 3.117690 6.350271 2.386742 3.818163 12 C 3.568976 2.874742 6.370273 2.405928 1.450604 13 C 4.988112 2.363906 4.129154 2.416504 2.827218 14 C 3.953941 4.147203 6.367183 2.811996 5.007620 15 C 1.745116 4.160747 7.818920 2.983009 4.306744 16 C 5.221562 1.351856 3.585097 3.725677 3.280665 17 C 6.217829 3.612165 3.610664 2.754273 3.636439 18 C 2.535402 6.256683 9.941081 4.325080 5.690270 19 C 6.532101 2.337270 2.342461 4.862365 4.316770 20 C 7.370781 4.107569 2.352033 4.143874 4.595888 21 C 5.817100 3.382316 5.776974 4.225588 1.341764 22 C 1.715684 6.006766 10.126247 5.049282 5.827828 23 C 7.476784 3.588654 1.339948 4.991889 4.853963 24 C 3.981631 7.637341 11.095537 5.128512 6.692472 25 C 7.008278 4.994221 6.175432 4.080719 2.086468 26 C 4.700071 8.728185 12.400353 6.498646 7.836026 27 C 4.972260 8.051827 11.023294 4.848803 6.780601 28 C 6.075207 10.002615 13.501926 7.427449 8.878991 29 C 6.289914 9.416370 12.243828 6.030432 7.959853 30 C 6.756830 10.310540 13.430055 7.225414 8.933105 31 C 8.190719 11.709311 14.695348 8.464029 10.194232 32 H 2.790379 2.391768 6.064470 3.303812 4.043099 33 H 3.268651 3.868032 7.411134 2.535199 2.078926 34 H 3.212464 2.281667 6.430738 3.349624 2.061105 35 H 4.398650 4.975766 6.909681 2.504744 5.189577 36 H 4.820166 3.965214 5.433707 3.114022 5.134249 37 H 3.893626 4.684439 7.064859 3.834066 5.915778 38 H 5.159893 4.537344 6.324104 0.973337 2.547249 39 H 6.417396 4.489178 4.495025 2.347186 3.912847 40 H 6.949001 2.580471 2.607908 5.832124 4.985045 41 H 8.323492 5.190468 2.589806 4.773580 5.427437 42 H 5.672879 2.962999 5.834227 4.872547 2.128780 43 H 2.452066 6.813018 11.085879 6.081370 6.625264 44 H 7.964917 5.993529 6.593771 4.684191 3.127184 45 H 4.426235 8.702361 12.637891 6.989916 8.068081 46 H 4.902430 7.426677 10.096274 3.918317 6.106885 47 H 6.777035 10.865236 14.498736 8.468166 9.793165 48 H 7.115847 9.893683 12.363065 6.196894 8.273863 6 7 8 9 10 6 N 0.000000 7 N 5.222166 0.000000 8 N 7.045433 2.254052 0.000000 9 N 7.614041 10.948236 13.037614 0.000000 10 C 3.211173 2.970048 4.411946 10.369617 0.000000 11 C 2.487609 4.469307 5.834289 10.044808 1.555687 12 C 3.585216 2.427222 3.601506 10.448566 1.547711 13 C 4.646851 3.294699 4.151224 11.794306 1.531806 14 C 2.991464 5.401999 6.896476 10.059928 2.546358 15 C 1.295877 4.945410 6.474271 8.868522 2.534083 16 C 5.513260 4.081167 4.240599 12.907213 2.561823 17 C 5.450218 3.622752 4.529308 12.158612 2.550989 18 C 1.380509 6.094816 7.847013 6.862773 4.403307 19 C 6.838962 4.972048 4.700826 14.197981 3.854756 20 C 6.787432 4.591440 4.964156 13.509652 3.842115 21 C 6.096284 2.198837 1.322343 12.504460 3.526224 22 C 2.315516 6.490861 7.942857 7.762791 4.759166 23 C 7.360809 5.159695 5.023833 14.444489 4.321016 24 C 2.460051 6.868796 8.783392 5.387891 5.523944 25 C 6.529263 1.322059 1.355390 12.099842 4.072637 26 C 3.739303 8.067779 9.894891 4.831470 6.813225 27 C 2.840584 6.688786 8.785087 4.832953 5.583546 28 C 4.877218 8.958161 10.874046 3.508883 7.918055 29 C 4.224865 7.734646 9.871483 3.509408 6.884142 30 C 5.070127 8.808450 10.862633 2.596039 7.947816 31 C 6.474220 9.967019 12.046872 1.157933 9.277724 32 H 3.328485 4.934664 5.913894 10.940372 2.141026 33 H 3.027412 2.720305 4.205266 9.475258 2.159023 34 H 3.988767 3.302257 3.914687 11.054398 2.200529 35 H 2.748233 5.334692 7.093145 9.266131 2.808907 36 H 4.030971 5.489902 6.788140 11.020494 2.767864 37 H 3.216064 6.408552 7.849269 10.085536 3.494190 38 H 3.795486 2.055779 4.154215 9.732378 1.936621 39 H 5.212402 3.581202 4.912572 11.444798 2.723619 40 H 7.581809 5.774835 5.181058 15.048136 4.715458 41 H 7.524161 5.207270 5.610426 13.910152 4.717704 42 H 6.394907 3.226222 2.154566 13.060011 3.916228 43 H 3.358237 7.321099 8.669664 7.726142 5.769651 44 H 7.263474 2.101868 2.150597 12.349476 4.910899 45 H 4.092025 8.461245 10.130239 5.636018 7.099433 46 H 2.467202 5.921859 8.080666 5.652868 4.798534 47 H 5.842343 9.916135 11.769756 3.487704 8.899972 48 H 4.860254 7.881203 10.081328 3.488091 7.217792 11 12 13 14 15 11 C 0.000000 12 C 2.543394 0.000000 13 C 2.520869 2.530363 0.000000 14 C 1.530741 3.901540 3.062204 0.000000 15 C 1.507383 2.886791 3.860662 2.489367 0.000000 16 C 3.168255 3.064635 1.393493 3.847001 4.492613 17 C 3.546598 3.661974 1.395461 3.582229 4.887802 18 C 3.670590 4.418238 5.878874 4.269227 2.216249 19 C 4.441680 4.372788 2.449508 4.860367 5.827716 20 C 4.721128 4.817432 2.436658 4.643237 6.143564 21 C 4.797866 2.528264 3.431188 6.003724 5.391091 22 C 3.914188 4.501270 6.160119 4.777147 2.434857 23 C 5.056296 5.075262 2.789210 5.165800 6.511439 24 C 4.938952 5.563773 7.017533 5.310689 3.584805 25 C 5.598205 3.473261 4.010753 6.515435 6.178961 26 C 6.158717 6.710645 8.315321 6.567661 4.720252 27 C 5.222330 5.812304 7.020952 5.361541 4.125837 28 C 7.353198 7.848642 9.419953 7.641181 5.971035 29 C 6.585550 7.093368 8.294837 6.628183 5.511511 30 C 7.535519 8.014623 9.410296 7.666521 6.300528 31 C 8.919402 9.352145 10.718733 8.978424 7.720762 32 H 1.095126 2.809143 2.640981 2.159846 2.117401 33 H 2.859076 1.092781 3.454934 4.186537 2.640135 34 H 2.721237 1.089930 2.898097 4.204008 3.028080 35 H 2.159654 4.168634 3.514240 1.090446 2.735110 36 H 2.170109 4.239961 2.693452 1.092373 3.443212 37 H 2.162448 4.697365 4.011360 1.092032 2.723080 38 H 3.226891 2.447999 2.688623 3.763437 3.749343 39 H 3.731381 3.917775 2.132991 3.571890 4.906910 40 H 5.160550 5.044326 3.426020 5.653635 6.478206 41 H 5.601748 5.737208 3.423532 5.338216 6.998022 42 H 4.941452 2.861272 3.751279 6.230928 5.524757 43 H 4.949147 5.359080 7.156571 5.826112 3.494499 44 H 6.457875 4.456315 4.798147 7.242509 7.037307 45 H 6.334258 6.883183 8.582558 6.862096 4.839554 46 H 4.576301 5.201217 6.168513 4.618840 3.724507 47 H 8.291069 8.757967 10.408375 8.610337 6.866666 48 H 7.056886 7.529387 8.545658 6.968526 6.149174 16 17 18 19 20 16 C 0.000000 17 C 2.373087 0.000000 18 C 6.631518 6.767327 0.000000 19 C 1.383832 2.789410 7.989046 0.000000 20 C 2.755843 1.392028 8.106466 2.427815 0.000000 21 C 3.399560 4.188200 6.862596 4.127619 4.808127 22 C 6.648338 7.246043 1.368299 8.003630 8.519613 23 C 2.362499 2.386245 8.615941 1.386727 1.385422 24 C 7.907597 7.745393 1.475053 9.255337 9.116631 25 C 4.531863 4.157773 7.379774 5.129259 4.790339 26 C 9.122825 9.106315 2.508230 10.484588 10.473329 27 C 8.094573 7.514556 2.483811 9.391612 8.887433 28 C 10.318195 10.100172 3.778987 11.671554 11.478779 29 C 9.417768 8.685826 3.763243 10.696563 10.046192 30 C 10.449883 9.912124 4.266758 11.767446 11.285341 31 C 11.803776 11.137767 5.704848 13.105985 12.499758 32 H 2.765234 3.841921 4.315324 3.983811 4.806266 33 H 4.122826 4.471247 3.651864 5.449176 5.722982 34 H 2.942440 4.211382 4.670905 4.230843 5.211457 35 H 4.558209 3.777767 4.067699 5.575629 4.938695 36 H 3.390393 2.954824 5.334456 4.165603 3.801820 37 H 4.579525 4.587084 4.291657 5.536891 5.538743 38 H 3.964232 2.856769 4.914654 5.015084 4.170674 39 H 3.354519 1.083656 6.547176 3.873024 2.148861 40 H 2.153663 3.872020 8.653305 1.082655 3.413038 41 H 3.838864 2.167470 8.870139 3.400136 1.083191 42 H 3.332129 4.695237 7.086461 3.994966 5.206584 43 H 7.563409 8.280957 2.213268 8.910035 9.542818 44 H 5.406237 4.677453 8.121593 5.875931 5.193430 45 H 9.246870 9.498341 2.735530 10.611674 10.839951 46 H 7.324758 6.548552 2.671916 8.577109 7.910670 47 H 11.254841 11.133981 4.655673 12.617015 12.511187 48 H 9.756676 8.769408 4.633401 10.980002 10.095153 21 22 23 24 25 21 C 0.000000 22 C 6.831144 0.000000 23 C 4.757870 8.823315 0.000000 24 C 7.924885 2.537095 9.767268 0.000000 25 C 2.090771 7.698503 5.219581 8.155573 0.000000 26 C 9.009605 3.024030 11.071063 1.401178 9.321813 27 C 8.087321 3.766335 9.712272 1.400713 7.969338 28 C 10.084056 4.405727 12.173537 2.421789 10.193741 29 C 9.266778 4.947890 10.947032 2.421644 8.968967 30 C 10.199536 5.203957 12.116973 2.791852 10.032780 31 C 11.460981 6.617897 13.394081 4.229959 11.150513 32 H 4.770746 4.231337 4.834850 5.697051 5.925149 33 H 3.246768 3.813516 6.102675 4.681499 3.888170 34 H 2.643484 4.435901 5.189862 5.960612 4.134364 35 H 6.320451 4.866926 5.701787 4.858487 6.509540 36 H 5.986478 5.798919 4.307504 6.372980 6.460496 37 H 6.876044 4.679946 5.932596 5.331874 7.535513 38 H 3.771611 5.620318 5.061287 5.617477 3.252694 39 H 4.684272 7.216520 3.372771 7.354060 4.244386 40 H 4.578332 8.519589 2.162821 9.983477 5.826333 41 H 5.646086 9.387813 2.141178 9.782098 5.306561 42 H 1.081178 6.853668 4.882421 8.263145 3.151685 43 H 7.550218 1.079872 9.793409 2.941858 8.483933 44 H 3.134985 8.548967 5.753182 8.768822 1.080450 45 H 9.156534 2.728801 11.316230 2.161696 9.690823 46 H 7.440634 4.029282 8.800730 2.146220 7.206281 47 H 10.959582 5.070323 13.168553 3.406345 11.131484 48 H 9.594618 5.890042 11.098845 3.406452 9.071204 26 27 28 29 30 26 C 0.000000 27 C 2.416383 0.000000 28 C 1.385770 2.791278 0.000000 29 C 2.790437 1.386813 2.428044 0.000000 30 C 2.407517 2.408020 1.400094 1.399081 0.000000 31 C 3.721772 3.722895 2.455601 2.455624 1.438107 32 H 6.806188 6.150474 8.075830 7.529433 8.390957 33 H 5.783995 4.955856 6.881402 6.199537 7.059138 34 H 6.992684 6.425698 8.223866 7.746449 8.555080 35 H 6.178457 4.656489 7.118183 5.839465 6.972075 36 H 7.649017 6.344766 8.705564 7.579637 8.674489 37 H 6.462367 5.534717 7.555593 6.775210 7.691061 38 H 6.957063 5.257917 7.818069 6.346754 7.551853 39 H 8.744916 6.944141 9.630842 8.023470 9.309781 40 H 11.154484 10.226553 12.389841 11.558331 12.574058 41 H 11.163239 9.422802 12.095147 10.502663 11.794364 42 H 9.278054 8.587387 10.432365 9.821723 10.678456 43 H 2.917805 4.303756 4.248520 5.302224 5.278021 44 H 9.941659 8.438542 10.712643 9.328967 10.431620 45 H 1.084585 3.403792 2.134231 3.874893 3.386334 46 H 3.394079 1.083604 3.874795 2.149140 3.394984 47 H 2.149517 3.875359 1.084118 3.408592 2.156378 48 H 3.874618 2.150693 3.408487 1.084211 2.154975 31 32 33 34 35 31 C 0.000000 32 H 9.800186 0.000000 33 H 8.384280 3.332477 0.000000 34 H 9.933466 2.565002 1.782786 0.000000 35 H 8.220668 3.061696 4.261913 4.696761 0.000000 36 H 9.958710 2.504167 4.745246 4.524662 1.777711 37 H 9.003671 2.488935 4.907376 4.832244 1.774825 38 H 8.731684 4.038558 2.563297 3.505524 3.446767 39 H 10.466711 4.295150 4.513218 4.671188 3.443793 40 H 13.939085 4.519890 6.127571 4.697152 6.462693 41 H 12.944774 5.779920 6.577928 6.219186 5.489338 42 H 11.986731 4.679066 3.638110 2.535644 6.706352 43 H 6.620323 5.167853 4.628959 5.197765 5.929500 44 H 11.461036 6.865203 4.777559 5.186107 7.123816 45 H 4.587660 6.827246 5.991978 6.998745 6.634098 46 H 4.601846 5.588612 4.449706 5.924379 3.815744 47 H 2.673548 8.952080 7.777844 9.065155 8.133035 48 H 2.673103 8.065326 6.683709 8.285704 6.068073 36 37 38 39 40 36 H 0.000000 37 H 1.774228 0.000000 38 H 3.959072 4.798863 0.000000 39 H 3.084795 4.626158 2.395781 0.000000 40 H 4.987353 6.207791 5.990304 4.955613 0.000000 41 H 4.456319 6.226691 4.730841 2.502869 4.297054 42 H 6.208366 6.992571 4.582456 5.348459 4.208416 43 H 6.843609 5.657488 6.598435 8.271475 9.359657 44 H 7.146519 8.296517 3.770177 4.606195 6.601519 45 H 7.949633 6.661960 7.479026 9.249063 11.193713 46 H 5.527216 4.944367 4.334736 5.921457 9.463710 47 H 9.686406 8.461389 8.853122 10.690767 13.298196 48 H 7.834345 7.198813 6.437770 8.001766 11.898375 41 42 43 44 45 41 H 0.000000 42 H 6.130533 0.000000 43 H 10.429952 7.504141 0.000000 44 H 5.510409 4.167953 9.337686 0.000000 45 H 11.601273 9.303013 2.269715 10.389967 0.000000 46 H 8.400452 8.008142 4.772256 7.644049 4.294738 47 H 13.148489 11.261104 4.705561 11.660788 2.462133 48 H 10.447208 10.240343 6.321961 9.316459 4.959040 46 47 48 46 H 0.000000 47 H 4.958894 0.000000 48 H 2.485760 4.300887 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2893850 0.0618056 0.0598614 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3108.1295459979 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : TetraHydroFuran, Eps= 7.425700 Eps(inf)= 1.974025 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-44069.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= 41270043. Iteration 1 A*A^-1 deviation from unit magnitude is 4.00D-15 for 3386. Iteration 1 A*A^-1 deviation from orthogonality is 2.32D-15 for 2829 2496. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 3386. Iteration 1 A^-1*A deviation from orthogonality is 2.22D-15 for 2461 956. Error on total polarization charges = 0.00945 SCF Done: E(RM062X) = -1794.88001253 A.U. after 3 cycles NFock= 3 Conv=0.52D-08 -V/T= 2.0070 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000552 -0.000003264 -0.000001951 2 9 0.000000353 -0.000002419 -0.000000445 3 9 -0.000000165 0.000001256 0.000000066 4 8 -0.000000204 0.000001401 0.000000596 5 7 0.000000011 -0.000001144 0.000002936 6 7 0.000000190 -0.000000207 -0.000001408 7 7 -0.000000259 0.000000292 0.000003876 8 7 -0.000000104 -0.000001213 0.000004984 9 7 -0.000000395 0.000002757 -0.000000347 10 6 -0.000000024 0.000000032 0.000000138 11 6 0.000000192 -0.000000463 -0.000001617 12 6 0.000000101 -0.000001371 0.000001394 13 6 -0.000000022 0.000000336 0.000000084 14 6 0.000000044 0.000001035 -0.000002796 15 6 0.000000197 -0.000000991 -0.000001567 16 6 0.000000088 -0.000000899 -0.000000108 17 6 -0.000000278 0.000001914 0.000000389 18 6 0.000000272 -0.000001144 -0.000001519 19 6 0.000000133 -0.000000613 -0.000000154 20 6 -0.000000344 0.000002239 0.000000373 21 6 0.000000008 -0.000002039 0.000003621 22 6 0.000000477 -0.000002686 -0.000001763 23 6 -0.000000151 0.000000986 0.000000033 24 6 0.000000112 -0.000000317 -0.000001251 25 6 -0.000000386 0.000000064 0.000004962 26 6 0.000000164 -0.000001138 -0.000001582 27 6 -0.000000154 0.000001295 -0.000000626 28 6 0.000000116 -0.000000433 -0.000001146 29 6 -0.000000448 0.000002142 -0.000000573 30 6 -0.000000252 0.000001250 -0.000000751 31 6 0.000000084 0.000002176 -0.000000702 32 1 0.000000319 -0.000001420 -0.000002038 33 1 0.000000104 -0.000001438 0.000001568 34 1 0.000000294 -0.000002582 0.000000899 35 1 -0.000000123 0.000002011 -0.000002403 36 1 -0.000000039 0.000001498 -0.000002842 37 1 0.000000150 0.000000664 -0.000004045 38 1 -0.000000337 0.000001547 0.000001792 39 1 -0.000000431 0.000002900 0.000000596 40 1 0.000000232 -0.000001610 -0.000000416 41 1 -0.000000503 0.000003468 0.000000575 42 1 0.000000231 -0.000003152 0.000003164 43 1 0.000000616 -0.000003745 -0.000001796 44 1 -0.000000512 0.000001032 0.000005962 45 1 0.000000467 -0.000002398 -0.000002022 46 1 -0.000000218 0.000001975 -0.000000473 47 1 0.000000276 -0.000000998 -0.000001585 48 1 -0.000000431 0.000003410 -0.000000083 ------------------------------------------------------------------- Cartesian Forces: Max 0.000005962 RMS 0.000001634 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 0.000000050 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 39 DE= -1.41D-11 DEPred=-1.98D-11 R= 7.14D-01 Trust test= 7.14D-01 RLast= 4.87D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 -1 0 0 -1 0 0 -1 -1 -1 0 -1 0 0 -1 -1 0 -1 -1 ITU= 0 0 0 0 0 -1 0 0 0 0 0 -1 1 1 0 1 0 0 0 Eigenvalues --- 0.00206 0.00243 0.00380 0.00512 0.00555 Eigenvalues --- 0.00872 0.00928 0.01242 0.01435 0.01499 Eigenvalues --- 0.01571 0.01813 0.01938 0.02089 0.02105 Eigenvalues --- 0.02147 0.02155 0.02184 0.02188 0.02191 Eigenvalues --- 0.02199 0.02209 0.02213 0.02235 0.02240 Eigenvalues --- 0.02261 0.02273 0.02282 0.02306 0.02480 Eigenvalues --- 0.02506 0.02576 0.02797 0.02907 0.04035 Eigenvalues --- 0.04873 0.05152 0.05254 0.05627 0.05641 Eigenvalues --- 0.05721 0.05833 0.06451 0.06610 0.07040 Eigenvalues --- 0.07716 0.08329 0.08411 0.09240 0.12481 Eigenvalues --- 0.14216 0.14820 0.15890 0.15945 0.15983 Eigenvalues --- 0.15999 0.16001 0.16003 0.16005 0.16007 Eigenvalues --- 0.16018 0.16081 0.16093 0.16297 0.17282 Eigenvalues --- 0.17414 0.19350 0.20364 0.20979 0.22015 Eigenvalues --- 0.22476 0.22740 0.23432 0.23951 0.24081 Eigenvalues --- 0.24242 0.24457 0.24889 0.24994 0.25008 Eigenvalues --- 0.25297 0.25526 0.25973 0.26820 0.27528 Eigenvalues --- 0.28180 0.29131 0.29590 0.30552 0.31507 Eigenvalues --- 0.32656 0.33202 0.33840 0.34103 0.34480 Eigenvalues --- 0.34559 0.34578 0.34638 0.34936 0.35112 Eigenvalues --- 0.35471 0.35494 0.35510 0.35583 0.35631 Eigenvalues --- 0.35655 0.35732 0.35924 0.36099 0.36290 Eigenvalues --- 0.37035 0.39613 0.40255 0.42007 0.42507 Eigenvalues --- 0.42912 0.43358 0.44305 0.45937 0.46183 Eigenvalues --- 0.46734 0.46861 0.47329 0.47510 0.47701 Eigenvalues --- 0.48143 0.49290 0.49476 0.50444 0.52508 Eigenvalues --- 0.53117 0.53271 0.54818 0.56814 0.60663 Eigenvalues --- 0.64254 0.65828 1.29513 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 39 38 37 36 35 34 33 32 31 30 RFO step: Lambda=-4.57525248D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.05981397D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00003719 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29779 -0.00000 0.00000 -0.00000 -0.00000 3.29779 R2 3.24217 0.00000 0.00000 0.00000 0.00000 3.24217 R3 2.55464 -0.00000 0.00000 -0.00000 -0.00000 2.55464 R4 2.53213 -0.00000 0.00000 -0.00000 -0.00000 2.53213 R5 2.65871 0.00000 0.00000 0.00000 0.00000 2.65871 R6 1.83934 0.00000 0.00000 -0.00000 -0.00000 1.83934 R7 2.54915 -0.00000 0.00000 0.00000 0.00000 2.54915 R8 2.74124 0.00000 0.00000 -0.00000 -0.00000 2.74124 R9 2.53557 0.00000 0.00000 0.00000 0.00000 2.53557 R10 2.44885 0.00000 0.00000 0.00000 0.00000 2.44885 R11 2.60878 -0.00000 0.00000 -0.00000 -0.00000 2.60878 R12 2.49833 -0.00000 0.00000 0.00000 0.00000 2.49833 R13 2.49887 0.00000 0.00000 0.00000 0.00000 2.49887 R14 2.56132 -0.00000 0.00000 -0.00000 -0.00000 2.56132 R15 2.18818 -0.00000 0.00000 0.00000 0.00000 2.18818 R16 2.93982 0.00000 0.00000 -0.00000 -0.00000 2.93982 R17 2.92475 0.00000 0.00000 0.00000 0.00000 2.92475 R18 2.89469 0.00000 0.00000 -0.00000 -0.00000 2.89469 R19 2.89268 -0.00000 0.00000 0.00000 0.00000 2.89268 R20 2.84854 -0.00000 0.00000 -0.00000 -0.00000 2.84854 R21 2.06949 0.00000 0.00000 -0.00000 -0.00000 2.06949 R22 2.06506 0.00000 0.00000 -0.00000 -0.00000 2.06506 R23 2.05967 -0.00000 0.00000 -0.00000 -0.00000 2.05967 R24 2.63332 0.00000 0.00000 0.00000 0.00000 2.63332 R25 2.63704 -0.00000 0.00000 -0.00000 -0.00000 2.63704 R26 2.06065 -0.00000 0.00000 0.00000 0.00000 2.06065 R27 2.06429 0.00000 0.00000 0.00000 0.00000 2.06429 R28 2.06364 0.00000 0.00000 0.00000 0.00000 2.06364 R29 2.61506 -0.00000 0.00000 -0.00000 -0.00000 2.61506 R30 2.63055 0.00000 0.00000 0.00000 0.00000 2.63055 R31 2.04781 0.00000 0.00000 -0.00000 -0.00000 2.04781 R32 2.58571 -0.00000 0.00000 -0.00000 -0.00000 2.58571 R33 2.78745 -0.00000 0.00000 -0.00000 -0.00000 2.78745 R34 2.62053 0.00000 0.00000 0.00000 0.00000 2.62054 R35 2.04592 0.00000 0.00000 0.00000 0.00000 2.04592 R36 2.61807 -0.00000 0.00000 -0.00000 -0.00000 2.61807 R37 2.04693 -0.00000 0.00000 -0.00000 -0.00000 2.04693 R38 2.04313 0.00000 0.00000 0.00000 0.00000 2.04313 R39 2.04066 0.00000 0.00000 0.00000 0.00000 2.04066 R40 2.64784 -0.00000 0.00000 -0.00000 -0.00000 2.64784 R41 2.64696 -0.00000 0.00000 -0.00000 -0.00000 2.64696 R42 2.04176 0.00000 0.00000 0.00000 0.00000 2.04176 R43 2.61873 0.00000 0.00000 0.00000 0.00000 2.61873 R44 2.04957 -0.00000 0.00000 0.00000 0.00000 2.04957 R45 2.62070 0.00000 0.00000 0.00000 0.00000 2.62070 R46 2.04771 -0.00000 0.00000 0.00000 0.00000 2.04771 R47 2.64579 0.00000 0.00000 0.00000 0.00000 2.64579 R48 2.04869 0.00000 0.00000 0.00000 0.00000 2.04869 R49 2.64388 0.00000 0.00000 0.00000 0.00000 2.64388 R50 2.04886 0.00000 0.00000 0.00000 0.00000 2.04886 R51 2.71763 0.00000 0.00000 0.00000 0.00000 2.71763 A1 1.56070 -0.00000 0.00000 0.00000 0.00000 1.56070 A2 1.87626 -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 0.000238 0.000006 NO RMS Displacement 0.000037 0.000004 NO Predicted change in Energy=-2.072082D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.754068 -1.556168 2.612430 2 9 0 -3.553491 -0.916289 1.743583 3 9 0 -6.941347 -0.984604 -1.483143 4 8 0 -0.784396 0.301677 -1.226890 5 7 0 -2.197457 2.004093 0.781193 6 7 0 1.567653 -1.039565 0.239333 7 7 0 -1.989645 2.741064 -0.329375 8 7 0 -3.821798 3.467812 0.764153 9 7 0 8.692205 0.789837 -1.727308 10 6 0 -1.505905 -0.181842 -0.120057 11 6 0 -0.868396 -1.541092 0.287601 12 6 0 -1.382538 0.832751 1.042180 13 6 0 -2.976642 -0.398243 -0.489560 14 6 0 -0.781968 -2.492250 -0.908642 15 6 0 0.496941 -1.353669 0.898281 16 6 0 -3.934255 -0.760049 0.455902 17 6 0 -3.422268 -0.242416 -1.802741 18 6 0 2.666615 -0.934887 1.068268 19 6 0 -5.270399 -0.962997 0.158377 20 6 0 -4.754788 -0.437325 -2.155084 21 6 0 -3.298931 2.440012 1.411321 22 6 0 2.412614 -1.177132 2.390782 23 6 0 -5.654077 -0.794286 -1.163493 24 6 0 3.971117 -0.574311 0.481720 25 6 0 -2.987390 3.607751 -0.294743 26 6 0 5.155693 -0.667730 1.224250 27 6 0 4.030119 -0.128749 -0.844927 28 6 0 6.372316 -0.315740 0.661852 29 6 0 5.242481 0.224236 -1.418364 30 6 0 6.417051 0.132584 -0.663768 31 6 0 7.677341 0.496671 -1.253058 32 1 0 -1.521976 -1.972911 1.052891 33 1 0 -0.337291 1.141089 1.123155 34 1 0 -1.711315 0.407184 1.990201 35 1 0 -0.120404 -2.072955 -1.667324 36 1 0 -1.770860 -2.649593 -1.345236 37 1 0 -0.384185 -3.457701 -0.588944 38 1 0 -1.022314 1.238068 -1.345005 39 1 0 -2.696940 0.030343 -2.560243 40 1 0 -5.980192 -1.239379 0.927759 41 1 0 -5.097980 -0.317349 -3.175440 42 1 0 -3.666322 1.987502 2.321928 43 1 0 3.091414 -1.146329 3.230071 44 1 0 -3.109522 4.364463 -1.056217 45 1 0 5.133606 -1.029616 2.246442 46 1 0 3.112395 -0.061308 -1.417144 47 1 0 7.287297 -0.391162 1.238423 48 1 0 5.285665 0.571325 -2.444608 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.440654 0.000000 3 F 8.736121 4.679102 0.000000 4 O 4.534185 4.239698 6.295096 0.000000 5 N 4.973972 3.360604 6.046818 2.987869 0.000000 6 N 2.561325 5.338922 8.681764 3.079103 4.871707 7 N 5.886288 4.485421 6.303263 2.865095 1.348952 8 N 7.042376 4.500179 5.882681 4.818141 2.186606 9 N 9.346180 12.841924 15.735825 9.502351 11.240628 10 C 3.802990 2.864468 5.660959 1.406928 2.463495 11 C 2.835039 3.117691 6.350271 2.386741 3.818164 12 C 3.568992 2.874743 6.370274 2.405928 1.450604 13 C 4.988119 2.363907 4.129154 2.416503 2.827218 14 C 3.953936 4.147203 6.367181 2.811995 5.007620 15 C 1.745115 4.160749 7.818920 2.983009 4.306745 16 C 5.221570 1.351856 3.585097 3.725677 3.280665 17 C 6.217834 3.612165 3.610664 2.754272 3.636438 18 C 2.535402 6.256686 9.941081 4.325079 5.690274 19 C 6.532108 2.337270 2.342461 4.862365 4.316769 20 C 7.370786 4.107569 2.352033 4.143873 4.595887 21 C 5.817123 3.382300 5.776946 4.225579 1.341764 22 C 1.715684 6.006773 10.126250 5.049287 5.827841 23 C 7.476790 3.588654 1.339948 4.991889 4.853962 24 C 3.981630 7.637342 11.095535 5.128509 6.692471 25 C 7.008297 4.994215 6.175419 4.080712 2.086468 26 C 4.700071 8.728195 12.400353 6.498653 7.836055 27 C 4.972258 8.051816 11.023287 4.848784 6.780559 28 C 6.075206 10.002622 13.501926 7.427454 8.879014 29 C 6.289912 9.416360 12.243821 6.030414 7.959813 30 C 6.756829 10.310538 13.430051 7.225409 8.933096 31 C 8.190717 11.709308 14.695344 8.464023 10.194221 32 H 2.790378 2.391770 6.064470 3.303812 4.043100 33 H 3.268670 3.868033 7.411134 2.535197 2.078925 34 H 3.212481 2.281669 6.430741 3.349625 2.061106 35 H 4.398644 4.975767 6.909681 2.504745 5.189577 36 H 4.820162 3.965214 5.433704 3.114019 5.134246 37 H 3.893615 4.684438 7.064855 3.834066 5.915778 38 H 5.159901 4.537344 6.324105 0.973337 2.547248 39 H 6.417400 4.489178 4.495025 2.347186 3.912846 40 H 6.949009 2.580472 2.607907 5.832124 4.985045 41 H 8.323495 5.190468 2.589806 4.773579 5.427437 42 H 5.672903 2.962973 5.834189 4.872536 2.128780 43 H 2.452067 6.813026 11.085884 6.081375 6.625279 44 H 7.964935 5.993524 6.593759 4.684184 3.127185 45 H 4.426235 8.702377 12.637892 6.989930 8.068137 46 H 4.902426 7.426657 10.096265 3.918282 6.106808 47 H 6.777036 10.865249 14.498737 8.468176 9.793205 48 H 7.115844 9.893666 12.363055 6.196869 8.273798 6 7 8 9 10 6 N 0.000000 7 N 5.222161 0.000000 8 N 7.045429 2.254052 0.000000 9 N 7.614041 10.948215 13.037607 0.000000 10 C 3.211170 2.970050 4.411934 10.369612 0.000000 11 C 2.487609 4.469309 5.834279 10.044809 1.555687 12 C 3.585214 2.427221 3.601505 10.448557 1.547711 13 C 4.646848 3.294704 4.151201 11.794301 1.531806 14 C 2.991465 5.402001 6.896460 10.059933 2.546358 15 C 1.295878 4.945411 6.474270 8.868522 2.534084 16 C 5.513260 4.081172 4.240575 12.907209 2.561823 17 C 5.450214 3.622757 4.529279 12.158606 2.550989 18 C 1.380509 6.094816 7.847022 6.862773 4.403307 19 C 6.838960 4.972054 4.700796 14.197977 3.854756 20 C 6.787429 4.591447 4.964122 13.509646 3.842115 21 C 6.096282 2.198837 1.322343 12.504455 3.526212 22 C 2.315516 6.490871 7.942879 7.762789 4.759171 23 C 7.360807 5.159701 5.023798 14.444484 4.321016 24 C 2.460051 6.868790 8.783397 5.387891 5.523943 25 C 6.529257 1.322059 1.355390 12.099827 4.072631 26 C 3.739298 8.067806 9.894936 4.831471 6.813233 27 C 2.840588 6.688735 8.785043 4.832954 5.583531 28 C 4.877215 8.958179 10.874084 3.508884 7.918060 29 C 4.224868 7.734595 9.871440 3.509408 6.884128 30 C 5.070127 8.808435 10.862630 2.596040 7.947812 31 C 6.474221 9.967001 12.046868 1.157933 9.277719 32 H 3.328486 4.934666 5.913884 10.940373 2.141026 33 H 3.027410 2.720301 4.205272 9.475247 2.159023 34 H 3.988766 3.302257 3.914688 11.054389 2.200530 35 H 2.748232 5.334694 7.093131 9.266135 2.808908 36 H 4.030970 5.489902 6.788116 11.020498 2.767862 37 H 3.216068 6.408554 7.849254 10.085549 3.494190 38 H 3.795480 2.055780 4.154205 9.732365 1.936622 39 H 5.212398 3.581207 4.912546 11.444791 2.723618 40 H 7.581809 5.774840 5.181031 15.048134 4.715458 41 H 7.524157 5.207276 5.610391 13.910146 4.717704 42 H 6.394906 3.226222 2.154566 13.060011 3.916215 43 H 3.358237 7.321110 8.669692 7.726137 5.769656 44 H 7.263467 2.101868 2.150597 12.349457 4.910893 45 H 4.092017 8.461298 10.130316 5.636020 7.099447 46 H 2.467211 5.921769 8.080581 5.652868 4.798506 47 H 5.842339 9.916173 11.769817 3.487704 8.899982 48 H 4.860259 7.881124 10.081253 3.488091 7.217771 11 12 13 14 15 11 C 0.000000 12 C 2.543395 0.000000 13 C 2.520869 2.530363 0.000000 14 C 1.530741 3.901541 3.062203 0.000000 15 C 1.507383 2.886793 3.860662 2.489366 0.000000 16 C 3.168256 3.064636 1.393494 3.847001 4.492614 17 C 3.546597 3.661974 1.395460 3.582227 4.887801 18 C 3.670590 4.418242 5.878874 4.269224 2.216249 19 C 4.441680 4.372789 2.449508 4.860366 5.827717 20 C 4.721128 4.817432 2.436658 4.643235 6.143563 21 C 4.797857 2.528263 3.431167 6.003710 5.391091 22 C 3.914188 4.501281 6.160123 4.777143 2.434857 23 C 5.056296 5.075262 2.789211 5.165799 6.511439 24 C 4.938951 5.563772 7.017531 5.310689 3.584805 25 C 5.598200 3.473260 4.010743 6.515426 6.178960 26 C 6.158712 6.710668 8.315326 6.567642 4.720248 27 C 5.222335 5.812272 7.020941 5.361565 4.125839 28 C 7.353195 7.848659 9.419956 7.641167 5.971033 29 C 6.585554 7.093338 8.294826 6.628205 5.511513 30 C 7.535518 8.014616 9.410292 7.666524 6.300528 31 C 8.919402 9.352137 10.718729 8.978429 7.720762 32 H 1.095126 2.809145 2.640982 2.159846 2.117401 33 H 2.859077 1.092781 3.454933 4.186537 2.640138 34 H 2.721238 1.089930 2.898100 4.204010 3.028083 35 H 2.159654 4.168635 3.514240 1.090446 2.735108 36 H 2.170109 4.239961 2.693449 1.092373 3.443212 37 H 2.162448 4.697366 4.011358 1.092032 2.723081 38 H 3.226891 2.447998 2.688624 3.763436 3.749342 39 H 3.731380 3.917775 2.132991 3.571888 4.906909 40 H 5.160551 5.044327 3.426020 5.653635 6.478208 41 H 5.601748 5.737208 3.423532 5.338214 6.998021 42 H 4.941441 2.861271 3.751253 6.230911 5.524757 43 H 4.949148 5.359092 7.156576 5.826108 3.494499 44 H 6.457869 4.456315 4.798138 7.242500 7.037306 45 H 6.334248 6.883225 8.582567 6.862061 4.839547 46 H 4.576311 5.201158 6.168494 4.618887 3.724512 47 H 8.291063 8.757997 10.408382 8.610313 6.866663 48 H 7.056893 7.529340 8.545641 6.968562 6.149178 16 17 18 19 20 16 C 0.000000 17 C 2.373087 0.000000 18 C 6.631519 6.767326 0.000000 19 C 1.383831 2.789410 7.989047 0.000000 20 C 2.755843 1.392028 8.106465 2.427815 0.000000 21 C 3.399537 4.188176 6.862606 4.127593 4.808100 22 C 6.648343 7.246046 1.368299 8.003635 8.519616 23 C 2.362499 2.386245 8.615941 1.386728 1.385422 24 C 7.907597 7.745390 1.475053 9.255337 9.116629 25 C 4.531854 4.157760 7.379778 5.129248 4.790324 26 C 9.122831 9.106316 2.508230 10.484592 10.473329 27 C 8.094563 7.514546 2.483811 9.391604 8.887424 28 C 10.318199 10.100172 3.778987 11.671557 11.478778 29 C 9.417759 8.685816 3.763242 10.696555 10.046183 30 C 10.449880 9.912118 4.266757 11.767443 11.285336 31 C 11.803773 11.137761 5.704848 13.105981 12.499753 32 H 2.765235 3.841921 4.315323 3.983812 4.806266 33 H 4.122827 4.471246 3.651868 5.449177 5.722981 34 H 2.942443 4.211384 4.670908 4.230846 5.211460 35 H 4.558210 3.777767 4.067694 5.575629 4.938695 36 H 3.390392 2.954820 5.334454 4.165601 3.801816 37 H 4.579523 4.587081 4.291656 5.536888 5.538739 38 H 3.964233 2.856771 4.914653 5.015085 4.170675 39 H 3.354520 1.083656 6.547174 3.873024 2.148861 40 H 2.153663 3.872020 8.653307 1.082655 3.413037 41 H 3.838864 2.167470 8.870138 3.400136 1.083191 42 H 3.332098 4.695209 7.086473 3.994929 5.206551 43 H 7.563416 8.280961 2.213268 8.910041 9.542822 44 H 5.406229 4.677440 8.121595 5.875922 5.193417 45 H 9.246881 9.498345 2.735528 10.611681 10.839952 46 H 7.324741 6.548536 2.671916 8.577095 7.910658 47 H 11.254850 11.133983 4.655673 12.617021 12.511188 48 H 9.756661 8.769394 4.633400 10.979989 10.095142 21 22 23 24 25 21 C 0.000000 22 C 6.831165 0.000000 23 C 4.757842 8.823318 0.000000 24 C 7.924891 2.537094 9.767266 0.000000 25 C 2.090771 7.698519 5.219567 8.155572 0.000000 26 C 9.009646 3.024032 11.071064 1.401177 9.321850 27 C 8.087283 3.766330 9.712264 1.400713 7.969288 28 C 10.084091 4.405728 12.173538 2.421789 10.193770 29 C 9.266741 4.947886 10.947023 2.421644 8.968917 30 C 10.199535 5.203955 12.116969 2.791851 10.032770 31 C 11.460978 6.617895 13.394077 4.229958 11.150501 32 H 4.770736 4.231337 4.834850 5.697051 5.925145 33 H 3.246775 3.813530 6.102676 4.681498 3.888171 34 H 2.643486 4.435911 5.189865 5.960611 4.134364 35 H 6.320440 4.866920 5.701787 4.858485 6.509532 36 H 5.986458 5.798916 4.307501 6.372979 6.460483 37 H 6.876032 4.679941 5.932592 5.331877 7.535505 38 H 3.771603 5.620323 5.061289 5.617472 3.252687 39 H 4.684252 7.216522 3.372771 7.354056 4.244373 40 H 4.578308 8.519595 2.162821 9.983478 5.826323 41 H 5.646060 9.387815 2.141177 9.782095 5.306545 42 H 1.081178 6.853693 4.882384 8.263155 3.151685 43 H 7.550245 1.079872 9.793414 2.941856 8.483952 44 H 3.134985 8.548981 5.753170 8.768820 1.080451 45 H 9.156605 2.728808 11.316234 2.161695 9.690891 46 H 7.440559 4.029275 8.800718 2.146220 7.206189 47 H 10.959637 5.070327 13.168556 3.406345 11.131535 48 H 9.594554 5.890036 11.098833 3.406452 9.071121 26 27 28 29 30 26 C 0.000000 27 C 2.416384 0.000000 28 C 1.385771 2.791278 0.000000 29 C 2.790438 1.386813 2.428044 0.000000 30 C 2.407517 2.408020 1.400094 1.399082 0.000000 31 C 3.721772 3.722895 2.455602 2.455624 1.438107 32 H 6.806183 6.150479 8.075826 7.529437 8.390958 33 H 5.784024 4.955815 6.881423 6.199500 7.059130 34 H 6.992705 6.425670 8.223881 7.746422 8.555074 35 H 6.178435 4.656513 7.118166 5.839487 6.972076 36 H 7.648998 6.344787 8.705549 7.579656 8.674491 37 H 6.462341 5.534756 7.555575 6.775246 7.691070 38 H 6.957076 5.257884 7.818078 6.346722 7.551842 39 H 8.744915 6.944130 9.630840 8.023459 9.309775 40 H 11.154489 10.226546 12.389846 11.558324 12.574056 41 H 11.163237 9.422794 12.095144 10.502655 11.794358 42 H 9.278098 8.587356 10.432403 9.821693 10.678460 43 H 2.917811 4.303747 4.248523 5.302215 5.278017 44 H 9.941695 8.438488 10.712671 9.328912 10.431606 45 H 1.084585 3.403792 2.134232 3.874893 3.386334 46 H 3.394080 1.083604 3.874796 2.149140 3.394984 47 H 2.149517 3.875360 1.084118 3.408592 2.156378 48 H 3.874619 2.150693 3.408488 1.084211 2.154976 31 32 33 34 35 31 C 0.000000 32 H 9.800187 0.000000 33 H 8.384270 3.332478 0.000000 34 H 9.933458 2.565005 1.782786 0.000000 35 H 8.220670 3.061696 4.261913 4.696763 0.000000 36 H 9.958713 2.504168 4.745245 4.524663 1.777711 37 H 9.003682 2.488934 4.907377 4.832246 1.774825 38 H 8.731673 4.038558 2.563294 3.505523 3.446768 39 H 10.466704 4.295149 4.513216 4.671190 3.443793 40 H 13.939083 4.519892 6.127572 4.697155 6.462695 41 H 12.944768 5.779920 6.577927 6.219188 5.489338 42 H 11.986733 4.679053 3.638119 2.535646 6.706338 43 H 6.620318 5.167854 4.628974 5.197777 5.929493 44 H 11.461020 6.865199 4.777559 5.186108 7.123808 45 H 4.587661 6.827235 5.992032 6.998785 6.634059 46 H 4.601847 5.588622 4.449631 5.924329 3.815797 47 H 2.673547 8.952074 7.777880 9.065182 8.133008 48 H 2.673103 8.065333 6.683652 8.285662 6.068111 36 37 38 39 40 36 H 0.000000 37 H 1.774228 0.000000 38 H 3.959070 4.798863 0.000000 39 H 3.084789 4.626155 2.395783 0.000000 40 H 4.987353 6.207788 5.990305 4.955613 0.000000 41 H 4.456314 6.226687 4.730843 2.502869 4.297054 42 H 6.208342 6.992555 4.582448 5.348436 4.208380 43 H 6.843606 5.657482 6.598441 8.271477 9.359665 44 H 7.146505 8.296509 3.770170 4.606182 6.601511 45 H 7.949599 6.661909 7.479053 9.249064 11.193723 46 H 5.527257 4.944438 4.334674 5.921440 9.463697 47 H 9.686383 8.461357 8.853141 10.690768 13.298205 48 H 7.834378 7.198870 6.437722 8.001751 11.898363 41 42 43 44 45 41 H 0.000000 42 H 6.130500 0.000000 43 H 10.429954 7.504173 0.000000 44 H 5.510394 4.167953 9.337704 0.000000 45 H 11.601271 9.303087 2.269735 10.390034 0.000000 46 H 8.400442 8.008076 4.772244 7.643951 4.294738 47 H 13.148487 11.261162 4.705568 11.660840 2.462135 48 H 10.447198 10.240287 6.321950 9.316367 4.959041 46 47 48 46 H 0.000000 47 H 4.958895 0.000000 48 H 2.485761 4.300887 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2893854 0.0618057 0.0598614 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3108.1301245223 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : TetraHydroFuran, Eps= 7.425700 Eps(inf)= 1.974025 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-44069.chk" B after Tr= 0.000001 0.000001 -0.000000 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= 41270043. Iteration 1 A*A^-1 deviation from unit magnitude is 3.66D-15 for 236. Iteration 1 A*A^-1 deviation from orthogonality is 1.89D-15 for 1309 824. Iteration 1 A^-1*A deviation from unit magnitude is 3.66D-15 for 236. Iteration 1 A^-1*A deviation from orthogonality is 2.08D-15 for 3289 2872. Error on total polarization charges = 0.00945 SCF Done: E(RM062X) = -1794.88001253 A.U. after 4 cycles NFock= 4 Conv=0.73D-08 -V/T= 2.0070 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000469 -0.000002985 -0.000001818 2 9 0.000000405 -0.000002434 -0.000000355 3 9 -0.000000187 0.000001274 0.000000034 4 8 -0.000000205 0.000001458 0.000000615 5 7 -0.000000352 -0.000001149 0.000002668 6 7 -0.000000111 -0.000000128 -0.000001267 7 7 -0.000000348 0.000000319 0.000003805 8 7 -0.000000176 -0.000001248 0.000005153 9 7 -0.000000382 0.000002670 -0.000000359 10 6 0.000000108 0.000000061 0.000000084 11 6 0.000000154 -0.000000316 -0.000001586 12 6 0.000000300 -0.000001500 0.000001345 13 6 -0.000000100 0.000000329 0.000000295 14 6 0.000000035 0.000000985 -0.000002801 15 6 0.000000399 -0.000001255 -0.000001926 16 6 0.000000276 -0.000000839 -0.000000219 17 6 -0.000000411 0.000001921 0.000000233 18 6 0.000000439 -0.000001014 -0.000001393 19 6 -0.000000142 -0.000000624 -0.000000417 20 6 -0.000000266 0.000002258 0.000000350 21 6 0.000000156 -0.000001888 0.000003829 22 6 0.000000489 -0.000002924 -0.000001799 23 6 -0.000000076 0.000000930 0.000000279 24 6 0.000000158 -0.000000310 -0.000001212 25 6 -0.000000042 -0.000000075 0.000004885 26 6 0.000000115 -0.000001086 -0.000001644 27 6 -0.000000127 0.000001292 -0.000000647 28 6 0.000000065 -0.000000309 -0.000001332 29 6 -0.000000249 0.000002055 -0.000000502 30 6 -0.000000061 0.000001235 -0.000000800 31 6 -0.000000264 0.000002228 -0.000000542 32 1 0.000000275 -0.000001421 -0.000001992 33 1 0.000000086 -0.000001418 0.000001627 34 1 0.000000232 -0.000002651 0.000000895 35 1 -0.000000133 0.000002003 -0.000002392 36 1 -0.000000035 0.000001468 -0.000002843 37 1 0.000000169 0.000000657 -0.000004067 38 1 -0.000000339 0.000001545 0.000001800 39 1 -0.000000427 0.000002921 0.000000620 40 1 0.000000297 -0.000001616 -0.000000379 41 1 -0.000000498 0.000003478 0.000000585 42 1 0.000000181 -0.000003179 0.000003118 43 1 0.000000628 -0.000003745 -0.000001800 44 1 -0.000000556 0.000001060 0.000005994 45 1 0.000000467 -0.000002332 -0.000001971 46 1 -0.000000221 0.000001916 -0.000000515 47 1 0.000000248 -0.000000948 -0.000001547 48 1 -0.000000442 0.000003335 -0.000000089 ------------------------------------------------------------------- Cartesian Forces: Max 0.000005994 RMS 0.000001633 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000353 RMS 0.000000079 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 40 DE= 7.59D-11 DEPred=-2.07D-11 R=-3.67D+00 Trust test=-3.67D+00 RLast= 1.27D-04 DXMaxT set to 5.00D-02 ITU= -1 0 -1 -1 0 0 -1 0 0 -1 -1 -1 0 -1 0 0 -1 -1 0 -1 ITU= -1 0 0 0 0 0 -1 0 0 0 0 0 -1 1 1 0 1 0 0 0 Eigenvalues --- 0.00126 0.00272 0.00397 0.00502 0.00547 Eigenvalues --- 0.00853 0.00922 0.01260 0.01471 0.01504 Eigenvalues --- 0.01567 0.01813 0.01942 0.02088 0.02105 Eigenvalues --- 0.02147 0.02156 0.02184 0.02190 0.02191 Eigenvalues --- 0.02199 0.02209 0.02213 0.02236 0.02244 Eigenvalues --- 0.02262 0.02273 0.02282 0.02308 0.02485 Eigenvalues --- 0.02506 0.02572 0.02797 0.02899 0.04038 Eigenvalues --- 0.04874 0.05153 0.05257 0.05630 0.05640 Eigenvalues --- 0.05721 0.05823 0.06524 0.06729 0.07070 Eigenvalues --- 0.07765 0.08350 0.08418 0.09236 0.12474 Eigenvalues --- 0.14306 0.14874 0.15871 0.15943 0.15977 Eigenvalues --- 0.15999 0.16001 0.16004 0.16004 0.16007 Eigenvalues --- 0.16017 0.16069 0.16094 0.16299 0.17282 Eigenvalues --- 0.17487 0.19538 0.20436 0.20905 0.22011 Eigenvalues --- 0.22477 0.22736 0.23434 0.23948 0.24092 Eigenvalues --- 0.24314 0.24500 0.24900 0.24996 0.25021 Eigenvalues --- 0.25306 0.25522 0.25970 0.26902 0.27531 Eigenvalues --- 0.28253 0.29119 0.29579 0.30540 0.31513 Eigenvalues --- 0.32633 0.33296 0.33847 0.34123 0.34480 Eigenvalues --- 0.34561 0.34576 0.34637 0.34938 0.35145 Eigenvalues --- 0.35468 0.35484 0.35512 0.35590 0.35632 Eigenvalues --- 0.35655 0.35742 0.35926 0.36098 0.36299 Eigenvalues --- 0.37069 0.39572 0.40364 0.42027 0.42518 Eigenvalues --- 0.42997 0.43364 0.44440 0.45917 0.46266 Eigenvalues --- 0.46733 0.46874 0.47315 0.47508 0.47705 Eigenvalues --- 0.48141 0.49418 0.49535 0.50464 0.52523 Eigenvalues --- 0.53103 0.53268 0.54843 0.56810 0.60814 Eigenvalues --- 0.64263 0.65792 1.29428 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 40 39 38 37 36 35 34 33 32 31 RFO step: Lambda=-1.27089610D-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: 0.35130 0.64870 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00002426 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29779 0.00000 0.00000 0.00000 0.00000 3.29779 R2 3.24217 0.00000 -0.00000 0.00000 -0.00000 3.24217 R3 2.55464 0.00000 0.00000 0.00000 0.00000 2.55464 R4 2.53213 0.00000 0.00000 0.00000 0.00000 2.53213 R5 2.65871 0.00000 -0.00000 0.00000 -0.00000 2.65871 R6 1.83934 0.00000 0.00000 0.00000 0.00000 1.83934 R7 2.54915 -0.00000 -0.00000 -0.00000 -0.00000 2.54915 R8 2.74124 0.00000 0.00000 0.00000 0.00000 2.74124 R9 2.53557 -0.00000 -0.00000 -0.00000 -0.00000 2.53557 R10 2.44885 -0.00000 -0.00000 -0.00000 -0.00000 2.44885 R11 2.60878 0.00000 0.00000 0.00000 0.00000 2.60878 R12 2.49833 -0.00000 -0.00000 -0.00000 -0.00000 2.49833 R13 2.49887 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3.14013 -0.00000 -0.00000 0.00000 -0.00000 3.14013 D98 -0.00087 0.00000 -0.00000 -0.00000 -0.00000 -0.00087 D99 -0.00175 0.00000 -0.00000 0.00000 -0.00000 -0.00175 D100 3.14044 0.00000 0.00000 -0.00000 0.00000 3.14044 D101 -3.13318 0.00000 -0.00000 -0.00000 -0.00000 -3.13318 D102 0.02184 -0.00000 -0.00000 -0.00000 -0.00000 0.02184 D103 0.00828 0.00000 -0.00000 0.00000 -0.00000 0.00828 D104 -3.11988 -0.00000 -0.00000 0.00000 -0.00000 -3.11988 D105 3.13486 0.00000 0.00000 0.00000 0.00000 3.13486 D106 -0.00404 -0.00000 0.00000 0.00000 0.00000 -0.00403 D107 -0.00661 0.00000 0.00000 -0.00000 0.00000 -0.00661 D108 3.13768 -0.00000 0.00000 -0.00000 0.00000 3.13769 D109 -0.00445 -0.00000 0.00000 -0.00000 0.00000 -0.00445 D110 -3.13934 -0.00000 -0.00000 0.00000 -0.00000 -3.13934 D111 3.12388 -0.00000 0.00000 -0.00000 0.00000 3.12388 D112 -0.01101 0.00000 0.00000 -0.00000 0.00000 -0.01101 D113 0.00115 -0.00000 -0.00000 -0.00000 -0.00000 0.00115 D114 -3.13882 -0.00000 -0.00000 0.00000 -0.00000 -3.13882 D115 3.14000 0.00000 -0.00000 0.00000 -0.00000 3.14000 D116 0.00003 0.00000 -0.00000 0.00000 -0.00000 0.00003 D117 -0.00112 0.00000 0.00000 0.00000 0.00000 -0.00112 D118 -3.13950 0.00000 -0.00000 -0.00000 -0.00000 -3.13950 D119 3.13380 0.00000 0.00000 -0.00000 0.00000 3.13380 D120 -0.00457 0.00000 0.00000 -0.00000 0.00000 -0.00457 D121 0.00277 0.00000 0.00000 0.00000 0.00000 0.00277 D122 3.14114 0.00000 0.00000 0.00000 0.00000 3.14114 D123 -3.14044 0.00000 0.00000 -0.00000 0.00000 -3.14044 D124 -0.00207 0.00000 0.00000 0.00000 0.00000 -0.00206 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000157 0.000006 NO RMS Displacement 0.000024 0.000004 NO Predicted change in Energy=-4.114601D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.754065 -1.556163 2.612426 2 9 0 -3.553494 -0.916299 1.743577 3 9 0 -6.941344 -0.984606 -1.483156 4 8 0 -0.784396 0.301685 -1.226887 5 7 0 -2.197463 2.004089 0.781203 6 7 0 1.567654 -1.039565 0.239330 7 7 0 -1.989655 2.741064 -0.329363 8 7 0 -3.821792 3.467822 0.764186 9 7 0 8.692209 0.789821 -1.727313 10 6 0 -1.505906 -0.181840 -0.120058 11 6 0 -0.868396 -1.541091 0.287595 12 6 0 -1.382543 0.832746 1.042184 13 6 0 -2.976642 -0.398242 -0.489563 14 6 0 -0.781967 -2.492245 -0.908651 15 6 0 0.496940 -1.353669 0.898276 16 6 0 -3.934256 -0.760053 0.455895 17 6 0 -3.422267 -0.242411 -1.802745 18 6 0 2.666614 -0.934885 1.068266 19 6 0 -5.270399 -0.963003 0.158368 20 6 0 -4.754785 -0.437320 -2.155090 21 6 0 -3.298927 2.440014 1.411344 22 6 0 2.412611 -1.177128 2.390780 23 6 0 -5.654076 -0.794287 -1.163503 24 6 0 3.971118 -0.574311 0.481718 25 6 0 -2.987393 3.607758 -0.294717 26 6 0 5.155688 -0.667689 1.224262 27 6 0 4.030126 -0.128792 -0.844943 28 6 0 6.372312 -0.315702 0.661863 29 6 0 5.242489 0.224188 -1.418381 30 6 0 6.417053 0.132577 -0.663772 31 6 0 7.677344 0.496660 -1.253062 32 1 0 -1.521975 -1.972913 1.052884 33 1 0 -0.337297 1.141086 1.123165 34 1 0 -1.711321 0.407173 1.990203 35 1 0 -0.120405 -2.072946 -1.667333 36 1 0 -1.770859 -2.649590 -1.345244 37 1 0 -0.384181 -3.457696 -0.588957 38 1 0 -1.022317 1.238076 -1.344999 39 1 0 -2.696938 0.030353 -2.560245 40 1 0 -5.980193 -1.239389 0.927747 41 1 0 -5.097977 -0.317342 -3.175446 42 1 0 -3.666313 1.987502 2.321952 43 1 0 3.091410 -1.146325 3.230070 44 1 0 -3.109527 4.364475 -1.056187 45 1 0 5.133597 -1.029537 2.246467 46 1 0 3.112407 -0.061383 -1.417172 47 1 0 7.287288 -0.391092 1.238446 48 1 0 5.285678 0.571242 -2.444637 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.440652 0.000000 3 F 8.736120 4.679102 0.000000 4 O 4.534180 4.239699 6.295096 0.000000 5 N 4.973961 3.360602 6.046820 2.987869 0.000000 6 N 2.561325 5.338924 8.681764 3.079104 4.871711 7 N 5.886279 4.485418 6.303259 2.865095 1.348952 8 N 7.042363 4.500189 5.882709 4.818150 2.186606 9 N 9.346181 12.841930 15.735825 9.502354 11.240643 10 C 3.802986 2.864468 5.660959 1.406928 2.463495 11 C 2.835039 3.117691 6.350270 2.386742 3.818163 12 C 3.568983 2.874741 6.370274 2.405928 1.450604 13 C 4.988115 2.363907 4.129154 2.416504 2.827218 14 C 3.953939 4.147202 6.367178 2.811997 5.007620 15 C 1.745116 4.160751 7.818920 2.983008 4.306745 16 C 5.221568 1.351856 3.585097 3.725677 3.280665 17 C 6.217832 3.612165 3.610664 2.754273 3.636439 18 C 2.535402 6.256687 9.941081 4.325078 5.690274 19 C 6.532106 2.337270 2.342461 4.862365 4.316769 20 C 7.370784 4.107569 2.352033 4.143873 4.595889 21 C 5.817110 3.382310 5.776968 4.225586 1.341764 22 C 1.715684 6.006773 10.126249 5.049282 5.827835 23 C 7.476788 3.588654 1.339948 4.991889 4.853963 24 C 3.981630 7.637344 11.095535 5.128509 6.692476 25 C 7.008286 4.994217 6.175429 4.080717 2.086468 26 C 4.700071 8.728193 12.400352 6.498647 7.836041 27 C 4.972259 8.051825 11.023289 4.848795 6.780590 28 C 6.075207 10.002622 13.501925 7.427449 8.879004 29 C 6.289913 9.416369 12.243822 6.030424 7.959844 30 C 6.756830 10.310542 13.430051 7.225411 8.933107 31 C 8.190719 11.709313 14.695344 8.464026 10.194233 32 H 2.790379 2.391769 6.064471 3.303812 4.043098 33 H 3.268657 3.868032 7.411135 2.535199 2.078926 34 H 3.212472 2.281667 6.430739 3.349625 2.061105 35 H 4.398648 4.975765 6.909675 2.504746 5.189578 36 H 4.820164 3.965211 5.433701 3.114023 5.134247 37 H 3.893621 4.684438 7.064854 3.834067 5.915778 38 H 5.159895 4.537344 6.324104 0.973337 2.547249 39 H 6.417397 4.489178 4.495025 2.347186 3.912848 40 H 6.949008 2.580471 2.607907 5.832124 4.985045 41 H 8.323493 5.190468 2.589806 4.773579 5.427439 42 H 5.672890 2.962990 5.834218 4.872544 2.128780 43 H 2.452067 6.813026 11.085883 6.081370 6.625273 44 H 7.964924 5.993526 6.593769 4.684189 3.127185 45 H 4.426235 8.702371 12.637891 6.989919 8.068105 46 H 4.902428 7.426672 10.096268 3.918303 6.106861 47 H 6.777035 10.865245 14.498736 8.468168 9.793184 48 H 7.115846 9.893679 12.363057 6.196884 8.273844 6 7 8 9 10 6 N 0.000000 7 N 5.222166 0.000000 8 N 7.045434 2.254052 0.000000 9 N 7.614041 10.948234 13.037617 0.000000 10 C 3.211172 2.970048 4.411943 10.369616 0.000000 11 C 2.487609 4.469307 5.834286 10.044808 1.555687 12 C 3.585218 2.427222 3.601506 10.448568 1.547711 13 C 4.646849 3.294700 4.151218 11.794304 1.531806 14 C 2.991465 5.402000 6.896471 10.059929 2.546358 15 C 1.295877 4.945411 6.474272 8.868522 2.534084 16 C 5.513261 4.081167 4.240592 12.907212 2.561823 17 C 5.450214 3.622755 4.529302 12.158607 2.550989 18 C 1.380509 6.094818 7.847019 6.862773 4.403307 19 C 6.838961 4.972049 4.700818 14.197979 3.854756 20 C 6.787429 4.591443 4.964150 13.509646 3.842115 21 C 6.096286 2.198837 1.322343 12.504464 3.526221 22 C 2.315516 6.490867 7.942868 7.762791 4.759168 23 C 7.360807 5.159697 5.023825 14.444485 4.321016 24 C 2.460051 6.868797 8.783397 5.387891 5.523944 25 C 6.529263 1.322059 1.355390 12.099842 4.072636 26 C 3.739301 8.067792 9.894911 4.831471 6.813228 27 C 2.840585 6.688771 8.785075 4.832954 5.583541 28 C 4.877217 8.958171 10.874064 3.508884 7.918058 29 C 4.224866 7.734632 9.871472 3.509408 6.884137 30 C 5.070126 8.808449 10.862637 2.596040 7.947815 31 C 6.474221 9.967018 12.046876 1.157933 9.277723 32 H 3.328485 4.934664 5.913890 10.940372 2.141026 33 H 3.027415 2.720304 4.205267 9.475261 2.159023 34 H 3.988770 3.302257 3.914687 11.054401 2.200530 35 H 2.748233 5.334693 7.093142 9.266132 2.808907 36 H 4.030971 5.489902 6.788132 11.020495 2.767864 37 H 3.216065 6.408553 7.849265 10.085539 3.494190 38 H 3.795484 2.055780 4.154213 9.732374 1.936621 39 H 5.212398 3.581206 4.912568 11.444791 2.723619 40 H 7.581810 5.774835 5.181050 15.048136 4.715458 41 H 7.524157 5.207273 5.610420 13.910144 4.717704 42 H 6.394909 3.226222 2.154566 13.060017 3.916225 43 H 3.358237 7.321105 8.669677 7.726141 5.769653 44 H 7.263473 2.101868 2.150597 12.349474 4.910897 45 H 4.092022 8.461267 10.130270 5.636019 7.099438 46 H 2.467205 5.921831 8.080639 5.652868 4.798524 47 H 5.842342 9.916153 11.769783 3.487705 8.899976 48 H 4.860255 7.881179 10.081306 3.488092 7.217785 11 12 13 14 15 11 C 0.000000 12 C 2.543394 0.000000 13 C 2.520869 2.530363 0.000000 14 C 1.530741 3.901540 3.062202 0.000000 15 C 1.507383 2.886793 3.860662 2.489367 0.000000 16 C 3.168255 3.064635 1.393493 3.846999 4.492614 17 C 3.546597 3.661975 1.395461 3.582226 4.887800 18 C 3.670590 4.418243 5.878874 4.269225 2.216249 19 C 4.441680 4.372788 2.449508 4.860364 5.827718 20 C 4.721127 4.817433 2.436658 4.643233 6.143563 21 C 4.797863 2.528264 3.431183 6.003719 5.391092 22 C 3.914188 4.501277 6.160121 4.777145 2.434857 23 C 5.056296 5.075262 2.789211 5.165796 6.511439 24 C 4.938952 5.563777 7.017532 5.310689 3.584805 25 C 5.598203 3.473261 4.010750 6.515432 6.178961 26 C 6.158715 6.710657 8.315323 6.567654 4.720250 27 C 5.222332 5.812296 7.020947 5.361549 4.125837 28 C 7.353197 7.848652 9.419954 7.641175 5.971034 29 C 6.585551 7.093361 8.294832 6.628190 5.511512 30 C 7.535518 8.014625 9.410294 7.666522 6.300528 31 C 8.919402 9.352147 10.718731 8.978425 7.720762 32 H 1.095127 2.809142 2.640982 2.159846 2.117401 33 H 2.859076 1.092781 3.454934 4.186538 2.640137 34 H 2.721237 1.089930 2.898098 4.204008 3.028083 35 H 2.159654 4.168636 3.514237 1.090446 2.735110 36 H 2.170109 4.239961 2.693449 1.092373 3.443212 37 H 2.162448 4.697365 4.011358 1.092032 2.723080 38 H 3.226891 2.447999 2.688623 3.763438 3.749342 39 H 3.731380 3.917776 2.132991 3.571887 4.906908 40 H 5.160550 5.044326 3.426020 5.653632 6.478208 41 H 5.601747 5.737209 3.423532 5.338212 6.998020 42 H 4.941449 2.861272 3.751272 6.230922 5.524759 43 H 4.949148 5.359087 7.156574 5.826110 3.494499 44 H 6.457873 4.456315 4.798145 7.242507 7.037307 45 H 6.334255 6.883202 8.582562 6.862083 4.839552 46 H 4.576304 5.201199 6.168505 4.618857 3.724509 47 H 8.291067 8.757982 10.408377 8.610328 6.866665 48 H 7.056888 7.529374 8.545651 6.968538 6.149175 16 17 18 19 20 16 C 0.000000 17 C 2.373087 0.000000 18 C 6.631520 6.767326 0.000000 19 C 1.383832 2.789410 7.989048 0.000000 20 C 2.755843 1.392028 8.106464 2.427815 0.000000 21 C 3.399553 4.188196 6.862603 4.127612 4.808122 22 C 6.648342 7.246044 1.368299 8.003635 8.519614 23 C 2.362499 2.386245 8.615941 1.386727 1.385422 24 C 7.907598 7.745390 1.475053 9.255338 9.116628 25 C 4.531859 4.157771 7.379778 5.129256 4.790337 26 C 9.122829 9.106314 2.508230 10.484591 10.473327 27 C 8.094569 7.514550 2.483811 9.391609 8.887426 28 C 10.318198 10.100170 3.778987 11.671556 11.478776 29 C 9.417765 8.685819 3.763243 10.696560 10.046185 30 C 10.449883 9.912119 4.266758 11.767445 11.285335 31 C 11.803776 11.137762 5.704848 13.105984 12.499753 32 H 2.765235 3.841921 4.315324 3.983813 4.806267 33 H 4.122826 4.471247 3.651869 5.449177 5.722982 34 H 2.942441 4.211383 4.670911 4.230844 5.211458 35 H 4.558206 3.777762 4.067697 5.575625 4.938690 36 H 3.390389 2.954821 5.334455 4.165598 3.801815 37 H 4.579523 4.587081 4.291656 5.536887 5.538739 38 H 3.964232 2.856770 4.914654 5.015084 4.170674 39 H 3.354519 1.083656 6.547172 3.873024 2.148861 40 H 2.153663 3.872020 8.653308 1.082655 3.413037 41 H 3.838864 2.167470 8.870137 3.400136 1.083191 42 H 3.332120 4.695231 7.086469 3.994956 5.206577 43 H 7.563414 8.280958 2.213268 8.910040 9.542820 44 H 5.406233 4.677451 8.121596 5.875928 5.193429 45 H 9.246876 9.498341 2.735529 10.611678 10.839950 46 H 7.324752 6.548542 2.671916 8.577103 7.910662 47 H 11.254846 11.133980 4.655673 12.617018 12.511185 48 H 9.756671 8.769399 4.633401 10.979996 10.095145 21 22 23 24 25 21 C 0.000000 22 C 6.831155 0.000000 23 C 4.757864 8.823317 0.000000 24 C 7.924892 2.537094 9.767266 0.000000 25 C 2.090772 7.698511 5.219578 8.155576 0.000000 26 C 9.009624 3.024031 11.071063 1.401177 9.321830 27 C 8.087312 3.766333 9.712267 1.400713 7.969324 28 C 10.084074 4.405727 12.173537 2.421789 10.193755 29 C 9.266769 4.947889 10.947026 2.421644 8.968953 30 C 10.199541 5.203957 12.116970 2.791852 10.032781 31 C 11.460986 6.617897 13.394078 4.229959 11.150514 32 H 4.770742 4.231337 4.834851 5.697051 5.925147 33 H 3.246770 3.813523 6.102676 4.681503 3.888171 34 H 2.643485 4.435909 5.189863 5.960617 4.134364 35 H 6.320448 4.866924 5.701782 4.858486 6.509539 36 H 5.986471 5.798918 4.307499 6.372980 6.460492 37 H 6.876040 4.679943 5.932591 5.331874 7.535511 38 H 3.771609 5.620319 5.061287 5.617476 3.252692 39 H 4.684269 7.216519 3.372771 7.354055 4.244385 40 H 4.578325 8.519595 2.162821 9.983479 5.826329 41 H 5.646082 9.387813 2.141178 9.782094 5.306559 42 H 1.081178 6.853681 4.882412 8.263153 3.151685 43 H 7.550231 1.079872 9.793412 2.941857 8.483942 44 H 3.134985 8.548973 5.753179 8.768824 1.080451 45 H 9.156564 2.728804 11.316232 2.161696 9.690851 46 H 7.440611 4.029280 8.800723 2.146220 7.206251 47 H 10.959607 5.070325 13.168553 3.406345 11.131507 48 H 9.594599 5.890040 11.098837 3.406452 9.071179 26 27 28 29 30 26 C 0.000000 27 C 2.416383 0.000000 28 C 1.385771 2.791278 0.000000 29 C 2.790438 1.386813 2.428044 0.000000 30 C 2.407517 2.408020 1.400094 1.399082 0.000000 31 C 3.721773 3.722895 2.455602 2.455624 1.438107 32 H 6.806186 6.150476 8.075829 7.529434 8.390957 33 H 5.784010 4.955847 6.881415 6.199529 7.059141 34 H 6.992697 6.425693 8.223877 7.746445 8.555084 35 H 6.178449 4.656498 7.118176 5.839473 6.972075 36 H 7.649010 6.344773 8.705558 7.579644 8.674489 37 H 6.462356 5.534729 7.555585 6.775221 7.691062 38 H 6.957068 5.257905 7.818072 6.346743 7.551849 39 H 8.744912 6.944133 9.630837 8.023461 9.309774 40 H 11.154488 10.226550 12.389845 11.558329 12.574058 41 H 11.163235 9.422794 12.095142 10.502655 11.794357 42 H 9.278075 8.587380 10.432384 9.821717 10.678463 43 H 2.917808 4.303753 4.248521 5.302221 5.278020 44 H 9.941675 8.438526 10.712657 9.328951 10.431619 45 H 1.084585 3.403792 2.134231 3.874893 3.386334 46 H 3.394079 1.083604 3.874795 2.149139 3.394984 47 H 2.149517 3.875359 1.084118 3.408592 2.156378 48 H 3.874619 2.150693 3.408488 1.084211 2.154975 31 32 33 34 35 31 C 0.000000 32 H 9.800186 0.000000 33 H 8.384283 3.332475 0.000000 34 H 9.933469 2.565001 1.782786 0.000000 35 H 8.220669 3.061696 4.261915 4.696762 0.000000 36 H 9.958711 2.504167 4.745246 4.524660 1.777711 37 H 9.003674 2.488935 4.907377 4.832244 1.774825 38 H 8.731681 4.038558 2.563297 3.505524 3.446769 39 H 10.466704 4.295150 4.513218 4.671189 3.443789 40 H 13.939085 4.519892 6.127571 4.697152 6.462690 41 H 12.944766 5.779920 6.577928 6.219187 5.489332 42 H 11.986738 4.679061 3.638113 2.535644 6.706348 43 H 6.620322 5.167853 4.628966 5.197774 5.929497 44 H 11.461036 6.865201 4.777559 5.186107 7.123815 45 H 4.587661 6.827242 5.992002 6.998765 6.634084 46 H 4.601846 5.588615 4.449685 5.924365 3.815763 47 H 2.673548 8.952078 7.777862 9.065171 8.133025 48 H 2.673103 8.065328 6.683695 8.285694 6.068086 36 37 38 39 40 36 H 0.000000 37 H 1.774228 0.000000 38 H 3.959073 4.798864 0.000000 39 H 3.084792 4.626155 2.395782 0.000000 40 H 4.987348 6.207788 5.990304 4.955613 0.000000 41 H 4.456314 6.226686 4.730842 2.502869 4.297054 42 H 6.208357 6.992565 4.582454 5.348455 4.208405 43 H 6.843607 5.657484 6.598437 8.271474 9.359665 44 H 7.146515 8.296515 3.770176 4.606194 6.601516 45 H 7.949621 6.661940 7.479035 9.249060 11.193720 46 H 5.527231 4.944391 4.334714 5.921446 9.463705 47 H 9.686397 8.461376 8.853130 10.690764 13.298202 48 H 7.834356 7.198832 6.437754 8.001755 11.898370 41 42 43 44 45 41 H 0.000000 42 H 6.130527 0.000000 43 H 10.429952 7.504157 0.000000 44 H 5.510408 4.167953 9.337694 0.000000 45 H 11.601270 9.303044 2.269722 10.389994 0.000000 46 H 8.400444 8.008123 4.772252 7.644017 4.294738 47 H 13.148485 11.261131 4.705564 11.660811 2.462134 48 H 10.447198 10.240328 6.321958 9.316430 4.959040 46 47 48 46 H 0.000000 47 H 4.958895 0.000000 48 H 2.485761 4.300887 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2893849 0.0618056 0.0598614 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3108.1295511936 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : TetraHydroFuran, Eps= 7.425700 Eps(inf)= 1.974025 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-44069.chk" B after Tr= -0.000000 -0.000001 -0.000000 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= 41270043. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 215. Iteration 1 A*A^-1 deviation from orthogonality is 2.02D-15 for 1309 824. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 2800. Iteration 1 A^-1*A deviation from orthogonality is 2.66D-15 for 3678 241. Error on total polarization charges = 0.00945 SCF Done: E(RM062X) = -1794.88001253 A.U. after 3 cycles NFock= 3 Conv=0.69D-08 -V/T= 2.0070 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000545 -0.000003145 -0.000001955 2 9 0.000000325 -0.000002416 -0.000000496 3 9 -0.000000229 0.000001257 0.000000046 4 8 -0.000000229 0.000001448 0.000000597 5 7 0.000000059 -0.000001146 0.000002824 6 7 0.000000177 -0.000000161 -0.000001403 7 7 -0.000000280 0.000000119 0.000004028 8 7 -0.000000267 -0.000001168 0.000004854 9 7 -0.000000280 0.000002782 -0.000000398 10 6 -0.000000080 -0.000000001 0.000000189 11 6 0.000000161 -0.000000420 -0.000001628 12 6 0.000000061 -0.000001268 0.000001378 13 6 -0.000000172 0.000000315 0.000000103 14 6 0.000000031 0.000000999 -0.000002795 15 6 0.000000172 -0.000001151 -0.000001584 16 6 0.000000230 -0.000000866 -0.000000173 17 6 -0.000000218 0.000001912 0.000000483 18 6 0.000000272 -0.000001123 -0.000001381 19 6 0.000000167 -0.000000617 -0.000000122 20 6 -0.000000302 0.000002263 0.000000324 21 6 0.000000237 -0.000002097 0.000003605 22 6 0.000000507 -0.000002775 -0.000001805 23 6 -0.000000149 0.000000965 0.000000071 24 6 0.000000008 -0.000000316 -0.000001297 25 6 -0.000000353 0.000000154 0.000005047 26 6 0.000000329 -0.000001123 -0.000001571 27 6 -0.000000069 0.000001357 -0.000000755 28 6 0.000000201 -0.000000286 -0.000001543 29 6 -0.000000119 0.000002117 -0.000000368 30 6 -0.000000013 0.000001307 -0.000000824 31 6 -0.000000620 0.000001985 -0.000000382 32 1 0.000000330 -0.000001409 -0.000002055 33 1 0.000000081 -0.000001441 0.000001566 34 1 0.000000309 -0.000002593 0.000000872 35 1 -0.000000113 0.000002017 -0.000002411 36 1 -0.000000020 0.000001486 -0.000002835 37 1 0.000000164 0.000000669 -0.000004054 38 1 -0.000000316 0.000001543 0.000001786 39 1 -0.000000441 0.000002903 0.000000595 40 1 0.000000228 -0.000001615 -0.000000407 41 1 -0.000000519 0.000003472 0.000000561 42 1 0.000000187 -0.000003160 0.000003190 43 1 0.000000618 -0.000003738 -0.000001801 44 1 -0.000000521 0.000001036 0.000005969 45 1 0.000000444 -0.000002414 -0.000001963 46 1 -0.000000239 0.000001972 -0.000000468 47 1 0.000000180 -0.000001009 -0.000001591 48 1 -0.000000474 0.000003382 -0.000000025 ------------------------------------------------------------------- Cartesian Forces: Max 0.000005969 RMS 0.000001635 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000340 RMS 0.000000055 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 41 DE= -1.03D-10 DEPred=-4.11D-11 R= 2.50D+00 Trust test= 2.50D+00 RLast= 8.55D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 -1 0 0 -1 0 0 -1 -1 -1 0 -1 0 0 -1 -1 0 ITU= -1 -1 0 0 0 0 0 -1 0 0 0 0 0 -1 1 1 0 1 0 0 ITU= 0 Eigenvalues --- 0.00198 0.00251 0.00369 0.00519 0.00551 Eigenvalues --- 0.00870 0.00931 0.01243 0.01440 0.01504 Eigenvalues --- 0.01583 0.01813 0.01940 0.02088 0.02104 Eigenvalues --- 0.02147 0.02156 0.02185 0.02189 0.02190 Eigenvalues --- 0.02199 0.02209 0.02213 0.02236 0.02242 Eigenvalues --- 0.02262 0.02273 0.02282 0.02306 0.02477 Eigenvalues --- 0.02507 0.02602 0.02797 0.02906 0.04038 Eigenvalues --- 0.04874 0.05149 0.05254 0.05626 0.05640 Eigenvalues --- 0.05721 0.05841 0.06434 0.06622 0.07056 Eigenvalues --- 0.07710 0.08356 0.08408 0.09241 0.12498 Eigenvalues --- 0.14177 0.14802 0.15881 0.15944 0.15977 Eigenvalues --- 0.15999 0.16001 0.16004 0.16005 0.16008 Eigenvalues --- 0.16019 0.16078 0.16092 0.16282 0.17280 Eigenvalues --- 0.17402 0.19333 0.20350 0.20986 0.22020 Eigenvalues --- 0.22475 0.22735 0.23428 0.23947 0.24086 Eigenvalues --- 0.24257 0.24449 0.24890 0.24998 0.25011 Eigenvalues --- 0.25306 0.25496 0.25973 0.26846 0.27523 Eigenvalues --- 0.28170 0.29147 0.29612 0.30565 0.31504 Eigenvalues --- 0.32646 0.33227 0.33838 0.34104 0.34473 Eigenvalues --- 0.34559 0.34578 0.34636 0.34937 0.35117 Eigenvalues --- 0.35471 0.35488 0.35511 0.35587 0.35629 Eigenvalues --- 0.35654 0.35734 0.35929 0.36097 0.36291 Eigenvalues --- 0.37034 0.39444 0.40290 0.41992 0.42509 Eigenvalues --- 0.42941 0.43351 0.44314 0.45940 0.46304 Eigenvalues --- 0.46724 0.46900 0.47338 0.47527 0.47706 Eigenvalues --- 0.48129 0.49217 0.49496 0.50516 0.52470 Eigenvalues --- 0.53075 0.53330 0.54835 0.56806 0.60652 Eigenvalues --- 0.64179 0.65834 1.29427 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 41 40 39 38 37 36 35 34 33 32 RFO step: Lambda=-4.47429495D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. 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: 0.67458 0.32542 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00000840 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29779 -0.00000 -0.00000 0.00000 -0.00000 3.29779 R2 3.24217 0.00000 0.00000 0.00000 0.00000 3.24217 R3 2.55464 -0.00000 -0.00000 -0.00000 -0.00000 2.55464 R4 2.53213 0.00000 -0.00000 0.00000 0.00000 2.53213 R5 2.65871 0.00000 0.00000 0.00000 0.00000 2.65871 R6 1.83934 -0.00000 -0.00000 -0.00000 -0.00000 1.83934 R7 2.54915 -0.00000 0.00000 -0.00000 -0.00000 2.54915 R8 2.74124 -0.00000 -0.00000 -0.00000 -0.00000 2.74124 R9 2.53557 -0.00000 0.00000 -0.00000 0.00000 2.53557 R10 2.44885 0.00000 0.00000 -0.00000 0.00000 2.44885 R11 2.60878 -0.00000 -0.00000 0.00000 -0.00000 2.60878 R12 2.49833 0.00000 0.00000 -0.00000 0.00000 2.49833 R13 2.49887 0.00000 0.00000 0.00000 0.00000 2.49887 R14 2.56132 -0.00000 -0.00000 0.00000 0.00000 2.56132 R15 2.18818 0.00000 0.00000 0.00000 0.00000 2.18818 R16 2.93982 0.00000 -0.00000 -0.00000 -0.00000 2.93982 R17 2.92475 0.00000 0.00000 -0.00000 0.00000 2.92475 R18 2.89469 -0.00000 -0.00000 0.00000 0.00000 2.89469 R19 2.89268 0.00000 -0.00000 0.00000 0.00000 2.89268 R20 2.84854 0.00000 0.00000 -0.00000 -0.00000 2.84854 R21 2.06949 -0.00000 -0.00000 0.00000 -0.00000 2.06949 R22 2.06506 -0.00000 -0.00000 -0.00000 -0.00000 2.06506 R23 2.05967 -0.00000 -0.00000 -0.00000 -0.00000 2.05967 R24 2.63332 -0.00000 0.00000 -0.00000 -0.00000 2.63332 R25 2.63704 -0.00000 -0.00000 -0.00000 -0.00000 2.63704 R26 2.06065 0.00000 -0.00000 0.00000 0.00000 2.06065 R27 2.06429 -0.00000 -0.00000 -0.00000 -0.00000 2.06429 R28 2.06364 0.00000 -0.00000 0.00000 0.00000 2.06364 R29 2.61506 -0.00000 -0.00000 0.00000 -0.00000 2.61506 R30 2.63055 0.00000 0.00000 -0.00000 0.00000 2.63055 R31 2.04781 -0.00000 -0.00000 -0.00000 -0.00000 2.04781 R32 2.58571 -0.00000 -0.00000 -0.00000 -0.00000 2.58571 R33 2.78745 -0.00000 -0.00000 -0.00000 -0.00000 2.78745 R34 2.62054 0.00000 0.00000 -0.00000 0.00000 2.62054 R35 2.04592 0.00000 0.00000 0.00000 0.00000 2.04592 R36 2.61807 0.00000 -0.00000 0.00000 -0.00000 2.61807 R37 2.04693 0.00000 0.00000 0.00000 0.00000 2.04693 R38 2.04313 0.00000 0.00000 0.00000 0.00000 2.04313 R39 2.04066 0.00000 0.00000 0.00000 0.00000 2.04066 R40 2.64784 0.00000 0.00000 0.00000 0.00000 2.64784 R41 2.64696 -0.00000 -0.00000 -0.00000 -0.00000 2.64696 R42 2.04176 0.00000 0.00000 0.00000 0.00000 2.04176 R43 2.61873 0.00000 0.00000 -0.00000 0.00000 2.61873 R44 2.04957 0.00000 0.00000 0.00000 0.00000 2.04957 R45 2.62070 -0.00000 -0.00000 -0.00000 -0.00000 2.62070 R46 2.04771 0.00000 0.00000 0.00000 0.00000 2.04771 R47 2.64579 -0.00000 0.00000 -0.00000 -0.00000 2.64579 R48 2.04869 -0.00000 -0.00000 -0.00000 -0.00000 2.04869 R49 2.64388 -0.00000 0.00000 -0.00000 -0.00000 2.64388 R50 2.04886 -0.00000 -0.00000 -0.00000 -0.00000 2.04886 R51 2.71763 -0.00000 -0.00000 -0.00000 -0.00000 2.71763 A1 1.56070 0.00000 0.00000 0.00000 0.00000 1.56070 A2 1.87626 0.00000 0.00000 0.00000 0.00000 1.87626 A3 2.09755 -0.00000 -0.00000 0.00000 -0.00000 2.09755 A4 1.91305 -0.00000 -0.00000 -0.00000 -0.00000 1.91305 A5 2.26402 0.00000 -0.00000 0.00000 -0.00000 2.26402 A6 1.95065 0.00000 -0.00000 0.00000 -0.00000 1.95065 A7 1.79294 0.00000 0.00000 0.00000 0.00000 1.79294 A8 1.79177 -0.00000 -0.00000 -0.00000 -0.00000 1.79177 A9 1.87158 -0.00000 -0.00000 0.00000 0.00000 1.87158 A10 1.90138 -0.00000 -0.00000 0.00000 0.00000 1.90138 A11 1.92961 0.00000 -0.00000 0.00000 0.00000 1.92961 A12 1.92125 0.00000 0.00000 -0.00000 -0.00000 1.92125 A13 1.91053 -0.00000 0.00000 0.00000 0.00000 1.91053 A14 1.92867 -0.00000 0.00000 -0.00000 -0.00000 1.92867 A15 1.94042 -0.00000 -0.00000 0.00000 0.00000 1.94042 A16 1.94841 0.00000 0.00000 0.00000 0.00000 1.94841 A17 1.85779 -0.00000 0.00000 -0.00000 -0.00000 1.85779 A18 1.92060 -0.00000 -0.00000 -0.00000 -0.00000 1.92060 A19 1.91218 0.00000 0.00000 -0.00000 -0.00000 1.91218 A20 1.88230 -0.00000 0.00000 -0.00000 -0.00000 1.88230 A21 1.92779 -0.00000 -0.00000 -0.00000 -0.00000 1.92779 A22 1.89952 0.00000 -0.00000 0.00000 0.00000 1.89952 A23 1.87792 0.00000 0.00000 0.00000 0.00000 1.87792 A24 1.89321 0.00000 -0.00000 0.00000 0.00000 1.89321 A25 1.95321 0.00000 0.00000 -0.00000 -0.00000 1.95321 A26 1.91160 -0.00000 0.00000 0.00000 0.00000 1.91160 A27 2.13273 -0.00000 -0.00000 -0.00000 -0.00000 2.13273 A28 2.11511 0.00000 0.00000 0.00000 0.00000 2.11511 A29 2.03535 0.00000 -0.00000 0.00000 0.00000 2.03535 A30 1.91670 -0.00000 -0.00000 -0.00000 -0.00000 1.91670 A31 1.92914 0.00000 -0.00000 0.00000 0.00000 1.92914 A32 1.91892 -0.00000 -0.00000 0.00000 -0.00000 1.91892 A33 1.90342 0.00000 0.00000 -0.00000 0.00000 1.90342 A34 1.89931 0.00000 0.00000 -0.00000 0.00000 1.89931 A35 1.89591 -0.00000 0.00000 -0.00000 -0.00000 1.89591 A36 1.98871 -0.00000 0.00000 -0.00000 -0.00000 1.98871 A37 2.11410 0.00000 0.00000 0.00000 0.00000 2.11410 A38 2.18037 -0.00000 -0.00000 0.00000 -0.00000 2.18037 A39 2.07456 -0.00000 -0.00000 0.00000 0.00000 2.07456 A40 2.04856 -0.00000 0.00000 -0.00000 -0.00000 2.04856 A41 2.16003 0.00000 0.00000 0.00000 0.00000 2.16003 A42 2.12733 0.00000 0.00000 0.00000 0.00000 2.12733 A43 2.06255 0.00000 0.00000 0.00000 0.00000 2.06255 A44 2.09328 -0.00000 -0.00000 -0.00000 -0.00000 2.09328 A45 2.00332 -0.00000 0.00000 -0.00000 0.00000 2.00332 A46 2.07576 -0.00000 0.00000 -0.00000 -0.00000 2.07576 A47 2.20407 0.00000 -0.00000 0.00000 -0.00000 2.20407 A48 2.04232 -0.00000 -0.00000 -0.00000 -0.00000 2.04232 A49 2.11491 0.00000 0.00000 -0.00000 0.00000 2.11491 A50 2.12595 -0.00000 -0.00000 0.00000 -0.00000 2.12595 A51 2.06721 -0.00000 0.00000 -0.00000 -0.00000 2.06721 A52 2.12494 0.00000 -0.00000 0.00000 0.00000 2.12494 A53 2.09104 0.00000 0.00000 -0.00000 0.00000 2.09104 A54 1.92546 0.00000 0.00000 0.00000 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-0.00000 0.00000 -3.13882 D115 3.14000 0.00000 0.00000 0.00000 0.00000 3.14000 D116 0.00003 -0.00000 0.00000 0.00000 0.00000 0.00003 D117 -0.00112 -0.00000 -0.00000 0.00000 0.00000 -0.00112 D118 -3.13950 -0.00000 0.00000 0.00000 0.00000 -3.13950 D119 3.13380 -0.00000 -0.00000 -0.00000 -0.00000 3.13380 D120 -0.00457 -0.00000 -0.00000 0.00000 -0.00000 -0.00457 D121 0.00277 -0.00000 -0.00000 -0.00000 -0.00000 0.00277 D122 3.14114 -0.00000 -0.00000 -0.00000 -0.00000 3.14114 D123 -3.14044 -0.00000 -0.00000 -0.00000 -0.00000 -3.14044 D124 -0.00206 -0.00000 -0.00000 -0.00000 -0.00000 -0.00206 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000048 0.000006 NO RMS Displacement 0.000008 0.000004 NO Predicted change in Energy=-8.414276D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.754067 -1.556161 2.612430 2 9 0 -3.553495 -0.916299 1.743577 3 9 0 -6.941343 -0.984608 -1.483158 4 8 0 -0.784394 0.301686 -1.226884 5 7 0 -2.197464 2.004091 0.781202 6 7 0 1.567654 -1.039562 0.239333 7 7 0 -1.989652 2.741066 -0.329363 8 7 0 -3.821799 3.467817 0.764174 9 7 0 8.692208 0.789819 -1.727317 10 6 0 -1.505906 -0.181839 -0.120055 11 6 0 -0.868396 -1.541089 0.287600 12 6 0 -1.382544 0.832748 1.042186 13 6 0 -2.976642 -0.398242 -0.489562 14 6 0 -0.781967 -2.492246 -0.908645 15 6 0 0.496941 -1.353666 0.898279 16 6 0 -3.934256 -0.760054 0.455895 17 6 0 -3.422265 -0.242411 -1.802744 18 6 0 2.666615 -0.934884 1.068267 19 6 0 -5.270399 -0.963004 0.158367 20 6 0 -4.754783 -0.437321 -2.155091 21 6 0 -3.298934 2.440011 1.411335 22 6 0 2.412614 -1.177127 2.390781 23 6 0 -5.654074 -0.794289 -1.163504 24 6 0 3.971118 -0.574310 0.481718 25 6 0 -2.987392 3.607757 -0.294724 26 6 0 5.155691 -0.667703 1.224256 27 6 0 4.030124 -0.128778 -0.844938 28 6 0 6.372314 -0.315717 0.661856 29 6 0 5.242486 0.224202 -1.418378 30 6 0 6.417053 0.132576 -0.663774 31 6 0 7.677343 0.496658 -1.253065 32 1 0 -1.521974 -1.972910 1.052889 33 1 0 -0.337298 1.141088 1.123168 34 1 0 -1.711324 0.407176 1.990204 35 1 0 -0.120406 -2.072948 -1.667328 36 1 0 -1.770859 -2.649591 -1.345238 37 1 0 -0.384180 -3.457696 -0.588949 38 1 0 -1.022315 1.238077 -1.344997 39 1 0 -2.696936 0.030354 -2.560244 40 1 0 -5.980193 -1.239391 0.927746 41 1 0 -5.097974 -0.317342 -3.175447 42 1 0 -3.666325 1.987498 2.321941 43 1 0 3.091414 -1.146325 3.230070 44 1 0 -3.109524 4.364474 -1.056194 45 1 0 5.133602 -1.029562 2.246457 46 1 0 3.112403 -0.061358 -1.417163 47 1 0 7.287292 -0.391117 1.238434 48 1 0 5.285673 0.571267 -2.444630 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.440655 0.000000 3 F 8.736123 4.679102 0.000000 4 O 4.534180 4.239699 6.295096 0.000000 5 N 4.973965 3.360604 6.046819 2.987869 0.000000 6 N 2.561325 5.338925 8.681764 3.079102 4.871711 7 N 5.886280 4.485421 6.303264 2.865095 1.348952 8 N 7.042369 4.500188 5.882698 4.818146 2.186606 9 N 9.346181 12.841930 15.735822 9.502352 11.240644 10 C 3.802987 2.864468 5.660959 1.406928 2.463495 11 C 2.835039 3.117690 6.350271 2.386742 3.818163 12 C 3.568986 2.874742 6.370273 2.405928 1.450604 13 C 4.988118 2.363907 4.129154 2.416504 2.827218 14 C 3.953938 4.147199 6.367177 2.811998 5.007620 15 C 1.745116 4.160751 7.818920 2.983007 4.306746 16 C 5.221571 1.351856 3.585097 3.725677 3.280665 17 C 6.217833 3.612165 3.610664 2.754273 3.636438 18 C 2.535402 6.256689 9.941081 4.325077 5.690277 19 C 6.532109 2.337270 2.342461 4.862365 4.316770 20 C 7.370786 4.107569 2.352033 4.143873 4.595888 21 C 5.817116 3.382308 5.776958 4.225583 1.341764 22 C 1.715684 6.006776 10.126251 5.049282 5.827840 23 C 7.476791 3.588654 1.339948 4.991889 4.853963 24 C 3.981630 7.637346 11.095534 5.128508 6.692478 25 C 7.008288 4.994219 6.175428 4.080715 2.086468 26 C 4.700072 8.728197 12.400353 6.498647 7.836050 27 C 4.972259 8.051824 11.023286 4.848790 6.780584 28 C 6.075207 10.002625 13.501924 7.427449 8.879012 29 C 6.289913 9.416368 12.243819 6.030420 7.959838 30 C 6.756830 10.310543 13.430049 7.225409 8.933109 31 C 8.190718 11.709314 14.695342 8.464024 10.194235 32 H 2.790378 2.391768 6.064472 3.303812 4.043097 33 H 3.268659 3.868032 7.411135 2.535199 2.078926 34 H 3.212478 2.281667 6.430738 3.349625 2.061106 35 H 4.398647 4.975763 6.909673 2.504747 5.189578 36 H 4.820163 3.965207 5.433699 3.114025 5.134247 37 H 3.893619 4.684435 7.064853 3.834068 5.915777 38 H 5.159895 4.537345 6.324105 0.973337 2.547248 39 H 6.417398 4.489178 4.495025 2.347186 3.912846 40 H 6.949011 2.580471 2.607907 5.832124 4.985046 41 H 8.323495 5.190468 2.589806 4.773579 5.427437 42 H 5.672898 2.962984 5.834203 4.872540 2.128780 43 H 2.452067 6.813030 11.085886 6.081370 6.625278 44 H 7.964926 5.993529 6.593770 4.684187 3.127185 45 H 4.426236 8.702377 12.637893 6.989921 8.068120 46 H 4.902428 7.426668 10.096264 3.918295 6.106847 47 H 6.777036 10.865250 14.498736 8.468169 9.793196 48 H 7.115845 9.893676 12.363053 6.196878 8.273834 6 7 8 9 10 6 N 0.000000 7 N 5.222164 0.000000 8 N 7.045434 2.254052 0.000000 9 N 7.614040 10.948231 13.037621 0.000000 10 C 3.211171 2.970049 4.411939 10.369616 0.000000 11 C 2.487609 4.469308 5.834283 10.044808 1.555687 12 C 3.585218 2.427221 3.601506 10.448570 1.547711 13 C 4.646849 3.294703 4.151212 11.794302 1.531806 14 C 2.991465 5.402002 6.896466 10.059928 2.546358 15 C 1.295877 4.945410 6.474272 8.868522 2.534084 16 C 5.513261 4.081171 4.240587 12.907211 2.561823 17 C 5.450213 3.622757 4.529292 12.158604 2.550989 18 C 1.380509 6.094817 7.847023 6.862773 4.403308 19 C 6.838961 4.972054 4.700811 14.197978 3.854756 20 C 6.787428 4.591447 4.964138 13.509642 3.842115 21 C 6.096286 2.198837 1.322343 12.504469 3.526217 22 C 2.315516 6.490868 7.942875 7.762790 4.759170 23 C 7.360806 5.159701 5.023815 14.444483 4.321016 24 C 2.460051 6.868795 8.783401 5.387891 5.523944 25 C 6.529261 1.322059 1.355390 12.099841 4.072634 26 C 3.739300 8.067798 9.894924 4.831470 6.813231 27 C 2.840586 6.688761 8.785069 4.832953 5.583538 28 C 4.877216 8.958176 10.874077 3.508884 7.918059 29 C 4.224866 7.734622 9.871466 3.509408 6.884135 30 C 5.070126 8.808447 10.862640 2.596039 7.947815 31 C 6.474220 9.967015 12.046880 1.157933 9.277722 32 H 3.328486 4.934664 5.913887 10.940372 2.141026 33 H 3.027416 2.720303 4.205269 9.475264 2.159023 34 H 3.988772 3.302257 3.914687 11.054404 2.200529 35 H 2.748233 5.334695 7.093137 9.266131 2.808907 36 H 4.030971 5.489905 6.788126 11.020494 2.767864 37 H 3.216065 6.408555 7.849260 10.085538 3.494190 38 H 3.795481 2.055780 4.154209 9.732371 1.936622 39 H 5.212396 3.581207 4.912557 11.444787 2.723619 40 H 7.581810 5.774840 5.181045 15.048135 4.715458 41 H 7.524156 5.207276 5.610407 13.910140 4.717704 42 H 6.394911 3.226222 2.154566 13.060025 3.916220 43 H 3.358237 7.321106 8.669686 7.726140 5.769655 44 H 7.263470 2.101868 2.150597 12.349471 4.910897 45 H 4.092020 8.461278 10.130291 5.636019 7.099442 46 H 2.467207 5.921812 8.080623 5.652868 4.798519 47 H 5.842341 9.916161 11.769800 3.487704 8.899979 48 H 4.860256 7.881163 10.081293 3.488091 7.217781 11 12 13 14 15 11 C 0.000000 12 C 2.543394 0.000000 13 C 2.520869 2.530363 0.000000 14 C 1.530742 3.901541 3.062201 0.000000 15 C 1.507383 2.886794 3.860663 2.489366 0.000000 16 C 3.168255 3.064635 1.393493 3.846997 4.492615 17 C 3.546597 3.661974 1.395461 3.582226 4.887801 18 C 3.670590 4.418246 5.878874 4.269225 2.216249 19 C 4.441679 4.372788 2.449508 4.860362 5.827718 20 C 4.721128 4.817432 2.436658 4.643233 6.143563 21 C 4.797860 2.528264 3.431176 6.003715 5.391093 22 C 3.914188 4.501281 6.160123 4.777143 2.434857 23 C 5.056296 5.075262 2.789211 5.165795 6.511439 24 C 4.938951 5.563779 7.017532 5.310688 3.584805 25 C 5.598202 3.473261 4.010749 6.515431 6.178961 26 C 6.158714 6.710665 8.315324 6.567649 4.720250 27 C 5.222333 5.812293 7.020945 5.361554 4.125838 28 C 7.353196 7.848659 9.419955 7.641171 5.971034 29 C 6.585552 7.093358 8.294830 6.628194 5.511512 30 C 7.535518 8.014628 9.410293 7.666521 6.300528 31 C 8.919401 9.352149 10.718730 8.978424 7.720761 32 H 1.095127 2.809141 2.640983 2.159846 2.117401 33 H 2.859076 1.092781 3.454934 4.186539 2.640138 34 H 2.721237 1.089930 2.898097 4.204007 3.028086 35 H 2.159654 4.168637 3.514236 1.090446 2.735109 36 H 2.170109 4.239961 2.693448 1.092373 3.443212 37 H 2.162448 4.697365 4.011357 1.092032 2.723080 38 H 3.226891 2.447999 2.688624 3.763439 3.749341 39 H 3.731381 3.917775 2.132991 3.571889 4.906908 40 H 5.160550 5.044326 3.426020 5.653629 6.478209 41 H 5.601748 5.737208 3.423532 5.338212 6.998020 42 H 4.941445 2.861272 3.751262 6.230916 5.524760 43 H 4.949148 5.359092 7.156576 5.826109 3.494499 44 H 6.457872 4.456315 4.798145 7.242506 7.037306 45 H 6.334253 6.883213 8.582564 6.862075 4.839550 46 H 4.576306 5.201190 6.168501 4.618866 3.724510 47 H 8.291066 8.757992 10.408379 8.610321 6.866664 48 H 7.056890 7.529368 8.545647 6.968545 6.149176 16 17 18 19 20 16 C 0.000000 17 C 2.373087 0.000000 18 C 6.631521 6.767325 0.000000 19 C 1.383832 2.789410 7.989049 0.000000 20 C 2.755843 1.392028 8.106464 2.427815 0.000000 21 C 3.399547 4.188186 6.862608 4.127605 4.808111 22 C 6.648345 7.246045 1.368299 8.003637 8.519615 23 C 2.362499 2.386245 8.615941 1.386727 1.385422 24 C 7.907599 7.745389 1.475053 9.255338 9.116627 25 C 4.531860 4.157768 7.379778 5.129257 4.790334 26 C 9.122831 9.106313 2.508230 10.484592 10.473326 27 C 8.094568 7.514546 2.483811 9.391607 8.887423 28 C 10.318200 10.100169 3.778987 11.671558 11.478775 29 C 9.417763 8.685815 3.763242 10.696557 10.046181 30 C 10.449883 9.912117 4.266757 11.767444 11.285333 31 C 11.803775 11.137759 5.704848 13.105983 12.499749 32 H 2.765235 3.841923 4.315324 3.983813 4.806269 33 H 4.122827 4.471247 3.651872 5.449177 5.722982 34 H 2.942440 4.211382 4.670915 4.230843 5.211457 35 H 4.558204 3.777762 4.067697 5.575623 4.938689 36 H 3.390386 2.954822 5.334455 4.165595 3.801816 37 H 4.579521 4.587081 4.291655 5.536885 5.538739 38 H 3.964233 2.856771 4.914652 5.015085 4.170675 39 H 3.354519 1.083656 6.547171 3.873024 2.148861 40 H 2.153663 3.872020 8.653309 1.082655 3.413038 41 H 3.838864 2.167470 8.870136 3.400136 1.083191 42 H 3.332110 4.695219 7.086476 3.994943 5.206563 43 H 7.563418 8.280960 2.213268 8.910044 9.542822 44 H 5.406235 4.677449 8.121595 5.875931 5.193427 45 H 9.246880 9.498342 2.735529 10.611681 10.839951 46 H 7.324748 6.548538 2.671916 8.577099 7.910658 47 H 11.254849 11.133980 4.655673 12.617021 12.511184 48 H 9.756667 8.769395 4.633400 10.979993 10.095140 21 22 23 24 25 21 C 0.000000 22 C 6.831163 0.000000 23 C 4.757854 8.823319 0.000000 24 C 7.924896 2.537094 9.767266 0.000000 25 C 2.090771 7.698514 5.219577 8.155576 0.000000 26 C 9.009638 3.024031 11.071063 1.401177 9.321838 27 C 8.087307 3.766332 9.712264 1.400713 7.969314 28 C 10.084086 4.405728 12.173536 2.421789 10.193763 29 C 9.266766 4.947888 10.947023 2.421644 8.968944 30 C 10.199546 5.203956 12.116968 2.791852 10.032780 31 C 11.460991 6.617896 13.394075 4.229958 11.150513 32 H 4.770738 4.231337 4.834852 5.697051 5.925146 33 H 3.246772 3.813526 6.102676 4.681507 3.888170 34 H 2.643485 4.435915 5.189862 5.960621 4.134364 35 H 6.320444 4.866922 5.701780 4.858486 6.509537 36 H 5.986465 5.798917 4.307497 6.372979 6.460491 37 H 6.876036 4.679941 5.932591 5.331873 7.535510 38 H 3.771606 5.620319 5.061289 5.617473 3.252689 39 H 4.684260 7.216520 3.372771 7.354053 4.244380 40 H 4.578319 8.519598 2.162821 9.983480 5.826331 41 H 5.646071 9.387814 2.141178 9.782092 5.306555 42 H 1.081178 6.853692 4.882398 8.263161 3.151685 43 H 7.550242 1.079872 9.793415 2.941857 8.483947 44 H 3.134985 8.548976 5.753180 8.768823 1.080451 45 H 9.156584 2.728805 11.316233 2.161695 9.690866 46 H 7.440598 4.029278 8.800719 2.146220 7.206232 47 H 10.959624 5.070326 13.168554 3.406345 11.131519 48 H 9.594590 5.890038 11.098833 3.406452 9.071162 26 27 28 29 30 26 C 0.000000 27 C 2.416383 0.000000 28 C 1.385771 2.791278 0.000000 29 C 2.790438 1.386813 2.428044 0.000000 30 C 2.407517 2.408020 1.400094 1.399082 0.000000 31 C 3.721772 3.722895 2.455601 2.455624 1.438107 32 H 6.806185 6.150477 8.075828 7.529435 8.390957 33 H 5.784019 4.955843 6.881424 6.199527 7.059144 34 H 6.992706 6.425691 8.223886 7.746444 8.555088 35 H 6.178444 4.656503 7.118172 5.839477 6.972075 36 H 7.649005 6.344777 8.705554 7.579647 8.674489 37 H 6.462349 5.534736 7.555579 6.775227 7.691061 38 H 6.957069 5.257898 7.818074 6.346736 7.551847 39 H 8.744911 6.944129 9.630836 8.023457 9.309771 40 H 11.154490 10.226549 12.389847 11.558327 12.574058 41 H 11.163234 9.422791 12.095140 10.502651 11.794353 42 H 9.278091 8.587379 10.432400 9.821717 10.678471 43 H 2.917809 4.303751 4.248523 5.302219 5.278019 44 H 9.941682 8.438514 10.712662 9.328939 10.431616 45 H 1.084585 3.403792 2.134232 3.874893 3.386334 46 H 3.394079 1.083604 3.874795 2.149139 3.394984 47 H 2.149517 3.875359 1.084118 3.408592 2.156378 48 H 3.874618 2.150693 3.408487 1.084211 2.154975 31 32 33 34 35 31 C 0.000000 32 H 9.800185 0.000000 33 H 8.384286 3.332474 0.000000 34 H 9.933473 2.564999 1.782786 0.000000 35 H 8.220668 3.061696 4.261917 4.696763 0.000000 36 H 9.958710 2.504167 4.745247 4.524659 1.777711 37 H 9.003673 2.488935 4.907377 4.832243 1.774825 38 H 8.731678 4.038558 2.563297 3.505524 3.446770 39 H 10.466700 4.295152 4.513218 4.671188 3.443790 40 H 13.939085 4.519892 6.127571 4.697152 6.462687 41 H 12.944762 5.779922 6.577928 6.219186 5.489332 42 H 11.986746 4.679056 3.638116 2.535645 6.706343 43 H 6.620321 5.167853 4.628970 5.197781 5.929496 44 H 11.461032 6.865200 4.777559 5.186107 7.123813 45 H 4.587660 6.827240 5.992016 6.998778 6.634076 46 H 4.601846 5.588617 4.449674 5.924358 3.815774 47 H 2.673547 8.952076 7.777874 9.065182 8.133019 48 H 2.673103 8.065329 6.683688 8.285690 6.068094 36 37 38 39 40 36 H 0.000000 37 H 1.774228 0.000000 38 H 3.959076 4.798865 0.000000 39 H 3.084795 4.626157 2.395783 0.000000 40 H 4.987345 6.207785 5.990305 4.955613 0.000000 41 H 4.456315 6.226688 4.730843 2.502869 4.297054 42 H 6.208348 6.992560 4.582451 5.348444 4.208393 43 H 6.843606 5.657481 6.598437 8.271475 9.359669 44 H 7.146515 8.296514 3.770173 4.606190 6.601519 45 H 7.949613 6.661928 7.479040 9.249060 11.193724 46 H 5.527239 4.944405 4.334701 5.921441 9.463702 47 H 9.686391 8.461366 8.853133 10.690762 13.298205 48 H 7.834362 7.198842 6.437743 8.001750 11.898367 41 42 43 44 45 41 H 0.000000 42 H 6.130512 0.000000 43 H 10.429953 7.504171 0.000000 44 H 5.510405 4.167953 9.337697 0.000000 45 H 11.601269 9.303067 2.269727 10.390007 0.000000 46 H 8.400439 8.008112 4.772250 7.643995 4.294738 47 H 13.148483 11.261151 4.705566 11.660821 2.462134 48 H 10.447193 10.240321 6.321955 9.316411 4.959040 46 47 48 46 H 0.000000 47 H 4.958894 0.000000 48 H 2.485760 4.300887 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2893849 0.0618056 0.0598614 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3108.1296662595 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : TetraHydroFuran, Eps= 7.425700 Eps(inf)= 1.974025 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-44069.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= 41270043. Iteration 1 A*A^-1 deviation from unit magnitude is 3.11D-15 for 1112. Iteration 1 A*A^-1 deviation from orthogonality is 2.10D-15 for 1313 389. Iteration 1 A^-1*A deviation from unit magnitude is 2.89D-15 for 201. Iteration 1 A^-1*A deviation from orthogonality is 2.15D-15 for 1535 402. Error on total polarization charges = 0.00945 SCF Done: E(RM062X) = -1794.88001253 A.U. after 4 cycles NFock= 4 Conv=0.17D-08 -V/T= 2.0070 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000563 -0.000003223 -0.000001890 2 9 0.000000375 -0.000002436 -0.000000333 3 9 -0.000000118 0.000001267 0.000000073 4 8 -0.000000267 0.000001406 0.000000627 5 7 -0.000000111 -0.000001079 0.000002903 6 7 0.000000043 -0.000000285 -0.000001422 7 7 -0.000000238 0.000000334 0.000003667 8 7 -0.000000050 -0.000001248 0.000005149 9 7 -0.000000376 0.000002736 -0.000000351 10 6 0.000000092 -0.000000004 0.000000080 11 6 0.000000141 -0.000000414 -0.000001640 12 6 0.000000147 -0.000001491 0.000001368 13 6 0.000000036 0.000000376 0.000000148 14 6 0.000000035 0.000001037 -0.000002805 15 6 0.000000317 -0.000000986 -0.000001673 16 6 0.000000068 -0.000000902 -0.000000166 17 6 -0.000000356 0.000001927 0.000000282 18 6 0.000000242 -0.000001103 -0.000001510 19 6 0.000000011 -0.000000620 -0.000000277 20 6 -0.000000339 0.000002242 0.000000411 21 6 -0.000000102 -0.000001978 0.000003737 22 6 0.000000464 -0.000002741 -0.000001669 23 6 -0.000000132 0.000000973 0.000000098 24 6 0.000000206 -0.000000321 -0.000001212 25 6 -0.000000277 -0.000000026 0.000004947 26 6 0.000000195 -0.000001101 -0.000001559 27 6 -0.000000171 0.000001283 -0.000000712 28 6 0.000000064 -0.000000356 -0.000001222 29 6 -0.000000305 0.000002084 -0.000000539 30 6 -0.000000104 0.000001284 -0.000000803 31 6 -0.000000137 0.000002147 -0.000000611 32 1 0.000000304 -0.000001437 -0.000002041 33 1 0.000000090 -0.000001400 0.000001562 34 1 0.000000275 -0.000002589 0.000000919 35 1 -0.000000125 0.000002012 -0.000002397 36 1 -0.000000031 0.000001483 -0.000002835 37 1 0.000000166 0.000000675 -0.000004056 38 1 -0.000000326 0.000001537 0.000001808 39 1 -0.000000417 0.000002908 0.000000606 40 1 0.000000266 -0.000001613 -0.000000408 41 1 -0.000000497 0.000003474 0.000000584 42 1 0.000000247 -0.000003128 0.000003123 43 1 0.000000624 -0.000003729 -0.000001796 44 1 -0.000000515 0.000001033 0.000005980 45 1 0.000000446 -0.000002331 -0.000002005 46 1 -0.000000231 0.000001920 -0.000000492 47 1 0.000000253 -0.000000945 -0.000001554 48 1 -0.000000446 0.000003346 -0.000000093 ------------------------------------------------------------------- Cartesian Forces: Max 0.000005980 RMS 0.000001631 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000282 RMS 0.000000062 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 42 DE= -7.73D-12 DEPred=-8.41D-12 R= 9.19D-01 Trust test= 9.19D-01 RLast= 2.94D-05 DXMaxT set to 5.00D-02 ITU= 0 0 -1 0 -1 -1 0 0 -1 0 0 -1 -1 -1 0 -1 0 0 -1 -1 ITU= 0 -1 -1 0 0 0 0 0 -1 0 0 0 0 0 -1 1 1 0 1 0 ITU= 0 0 Eigenvalues --- 0.00122 0.00271 0.00400 0.00507 0.00544 Eigenvalues --- 0.00852 0.00924 0.01261 0.01463 0.01502 Eigenvalues --- 0.01570 0.01814 0.01943 0.02088 0.02104 Eigenvalues --- 0.02147 0.02156 0.02184 0.02189 0.02190 Eigenvalues --- 0.02199 0.02208 0.02213 0.02236 0.02243 Eigenvalues --- 0.02262 0.02273 0.02282 0.02309 0.02488 Eigenvalues --- 0.02506 0.02590 0.02797 0.02930 0.04038 Eigenvalues --- 0.04874 0.05150 0.05256 0.05629 0.05639 Eigenvalues --- 0.05720 0.05823 0.06544 0.06729 0.07058 Eigenvalues --- 0.07769 0.08354 0.08417 0.09242 0.12479 Eigenvalues --- 0.14282 0.14834 0.15867 0.15940 0.15976 Eigenvalues --- 0.15999 0.16001 0.16004 0.16004 0.16007 Eigenvalues --- 0.16018 0.16068 0.16096 0.16288 0.17284 Eigenvalues --- 0.17516 0.19503 0.20394 0.20857 0.22013 Eigenvalues --- 0.22472 0.22733 0.23429 0.23947 0.24089 Eigenvalues --- 0.24326 0.24495 0.24899 0.24997 0.25060 Eigenvalues --- 0.25307 0.25499 0.25970 0.26938 0.27522 Eigenvalues --- 0.28265 0.29110 0.29585 0.30541 0.31506 Eigenvalues --- 0.32640 0.33339 0.33846 0.34122 0.34481 Eigenvalues --- 0.34560 0.34576 0.34636 0.34941 0.35131 Eigenvalues --- 0.35465 0.35480 0.35515 0.35591 0.35632 Eigenvalues --- 0.35655 0.35744 0.35926 0.36096 0.36298 Eigenvalues --- 0.37060 0.39604 0.40414 0.42061 0.42515 Eigenvalues --- 0.42984 0.43334 0.44436 0.45921 0.46244 Eigenvalues --- 0.46726 0.46872 0.47320 0.47507 0.47708 Eigenvalues --- 0.48144 0.49365 0.49503 0.50481 0.52467 Eigenvalues --- 0.53091 0.53272 0.54875 0.56809 0.60818 Eigenvalues --- 0.64224 0.65826 1.29352 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 42 41 40 39 38 37 36 35 34 33 RFO step: Lambda=-8.41677118D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. 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: 0.36899 0.63101 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00000475 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29779 0.00000 0.00000 -0.00000 0.00000 3.29779 R2 3.24217 -0.00000 -0.00000 0.00000 -0.00000 3.24217 R3 2.55464 0.00000 0.00000 -0.00000 0.00000 2.55464 R4 2.53213 -0.00000 -0.00000 0.00000 -0.00000 2.53213 R5 2.65871 -0.00000 -0.00000 0.00000 -0.00000 2.65871 R6 1.83934 -0.00000 0.00000 -0.00000 -0.00000 1.83934 R7 2.54915 0.00000 0.00000 -0.00000 -0.00000 2.54915 R8 2.74124 0.00000 0.00000 -0.00000 0.00000 2.74124 R9 2.53557 0.00000 -0.00000 -0.00000 -0.00000 2.53557 R10 2.44885 -0.00000 -0.00000 0.00000 -0.00000 2.44885 R11 2.60878 0.00000 0.00000 -0.00000 0.00000 2.60878 R12 2.49833 -0.00000 -0.00000 -0.00000 -0.00000 2.49833 R13 2.49887 -0.00000 -0.00000 0.00000 -0.00000 2.49887 R14 2.56132 0.00000 -0.00000 0.00000 0.00000 2.56132 R15 2.18818 -0.00000 -0.00000 0.00000 -0.00000 2.18818 R16 2.93982 -0.00000 0.00000 -0.00000 -0.00000 2.93982 R17 2.92475 0.00000 -0.00000 0.00000 0.00000 2.92475 R18 2.89469 0.00000 -0.00000 0.00000 -0.00000 2.89469 R19 2.89268 -0.00000 -0.00000 0.00000 -0.00000 2.89268 R20 2.84854 0.00000 0.00000 0.00000 0.00000 2.84854 R21 2.06949 0.00000 0.00000 -0.00000 0.00000 2.06949 R22 2.06506 0.00000 0.00000 -0.00000 0.00000 2.06506 R23 2.05967 0.00000 0.00000 -0.00000 0.00000 2.05967 R24 2.63332 0.00000 0.00000 -0.00000 -0.00000 2.63332 R25 2.63704 0.00000 0.00000 -0.00000 0.00000 2.63704 R26 2.06065 -0.00000 -0.00000 0.00000 0.00000 2.06065 R27 2.06429 0.00000 0.00000 -0.00000 0.00000 2.06429 R28 2.06364 -0.00000 -0.00000 -0.00000 -0.00000 2.06364 R29 2.61506 0.00000 0.00000 -0.00000 0.00000 2.61506 R30 2.63055 -0.00000 -0.00000 0.00000 -0.00000 2.63055 R31 2.04781 0.00000 0.00000 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3.14000 -0.00000 -0.00000 0.00000 -0.00000 3.14000 D116 0.00003 0.00000 -0.00000 0.00000 -0.00000 0.00003 D117 -0.00112 0.00000 -0.00000 0.00000 0.00000 -0.00112 D118 -3.13950 0.00000 -0.00000 0.00000 -0.00000 -3.13950 D119 3.13380 0.00000 0.00000 0.00000 0.00000 3.13380 D120 -0.00457 0.00000 0.00000 0.00000 0.00000 -0.00457 D121 0.00277 0.00000 0.00000 -0.00000 -0.00000 0.00277 D122 3.14114 0.00000 0.00000 -0.00000 0.00000 3.14114 D123 -3.14044 0.00000 0.00000 -0.00000 -0.00000 -3.14044 D124 -0.00206 0.00000 0.00000 -0.00000 0.00000 -0.00206 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000031 0.000006 NO RMS Displacement 0.000005 0.000004 NO Predicted change in Energy=-7.478459D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.754067 -1.556162 2.612428 2 9 0 -3.553496 -0.916299 1.743576 3 9 0 -6.941342 -0.984607 -1.483159 4 8 0 -0.784395 0.301687 -1.226884 5 7 0 -2.197465 2.004090 0.781204 6 7 0 1.567654 -1.039563 0.239332 7 7 0 -1.989653 2.741066 -0.329360 8 7 0 -3.821798 3.467818 0.764179 9 7 0 8.692208 0.789818 -1.727317 10 6 0 -1.505906 -0.181839 -0.120055 11 6 0 -0.868396 -1.541089 0.287598 12 6 0 -1.382544 0.832748 1.042187 13 6 0 -2.976642 -0.398242 -0.489563 14 6 0 -0.781967 -2.492245 -0.908647 15 6 0 0.496941 -1.353667 0.898278 16 6 0 -3.934256 -0.760054 0.455895 17 6 0 -3.422265 -0.242410 -1.802744 18 6 0 2.666615 -0.934884 1.068267 19 6 0 -5.270399 -0.963004 0.158366 20 6 0 -4.754783 -0.437320 -2.155091 21 6 0 -3.298933 2.440011 1.411339 22 6 0 2.412613 -1.177127 2.390781 23 6 0 -5.654074 -0.794288 -1.163505 24 6 0 3.971118 -0.574310 0.481718 25 6 0 -2.987393 3.607758 -0.294719 26 6 0 5.155690 -0.667695 1.224259 27 6 0 4.030125 -0.128787 -0.844942 28 6 0 6.372313 -0.315709 0.661859 29 6 0 5.242488 0.224192 -1.418381 30 6 0 6.417053 0.132575 -0.663774 31 6 0 7.677343 0.496657 -1.253066 32 1 0 -1.521974 -1.972911 1.052887 33 1 0 -0.337299 1.141088 1.123169 34 1 0 -1.711325 0.407174 1.990205 35 1 0 -0.120406 -2.072946 -1.667330 36 1 0 -1.770859 -2.649590 -1.345240 37 1 0 -0.384180 -3.457695 -0.588952 38 1 0 -1.022315 1.238078 -1.344996 39 1 0 -2.696935 0.030355 -2.560244 40 1 0 -5.980193 -1.239391 0.927745 41 1 0 -5.097973 -0.317341 -3.175448 42 1 0 -3.666323 1.987498 2.321945 43 1 0 3.091413 -1.146325 3.230070 44 1 0 -3.109526 4.364475 -1.056189 45 1 0 5.133600 -1.029547 2.246463 46 1 0 3.112406 -0.061373 -1.417168 47 1 0 7.287290 -0.391103 1.238439 48 1 0 5.285676 0.571250 -2.444636 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.440656 0.000000 3 F 8.736123 4.679102 0.000000 4 O 4.534179 4.239699 6.295096 0.000000 5 N 4.973964 3.360603 6.046819 2.987869 0.000000 6 N 2.561325 5.338925 8.681764 3.079103 4.871712 7 N 5.886280 4.485420 6.303263 2.865095 1.348952 8 N 7.042367 4.500188 5.882701 4.818147 2.186606 9 N 9.346181 12.841931 15.735822 9.502352 11.240646 10 C 3.802987 2.864468 5.660959 1.406928 2.463495 11 C 2.835039 3.117691 6.350270 2.386742 3.818163 12 C 3.568985 2.874742 6.370274 2.405928 1.450604 13 C 4.988117 2.363907 4.129154 2.416504 2.827218 14 C 3.953938 4.147200 6.367177 2.811998 5.007620 15 C 1.745116 4.160752 7.818920 2.983007 4.306746 16 C 5.221571 1.351856 3.585097 3.725677 3.280665 17 C 6.217833 3.612165 3.610664 2.754273 3.636439 18 C 2.535402 6.256690 9.941081 4.325077 5.690277 19 C 6.532109 2.337270 2.342461 4.862365 4.316770 20 C 7.370786 4.107569 2.352033 4.143873 4.595888 21 C 5.817115 3.382308 5.776961 4.225584 1.341764 22 C 1.715684 6.006776 10.126251 5.049282 5.827839 23 C 7.476790 3.588654 1.339948 4.991889 4.853963 24 C 3.981630 7.637346 11.095534 5.128508 6.692478 25 C 7.008288 4.994218 6.175429 4.080715 2.086468 26 C 4.700072 8.728196 12.400352 6.498646 7.836046 27 C 4.972259 8.051826 11.023287 4.848792 6.780590 28 C 6.075207 10.002625 13.501924 7.427449 8.879010 29 C 6.289913 9.416370 12.243819 6.030422 7.959844 30 C 6.756830 10.310544 13.430049 7.225410 8.933110 31 C 8.190718 11.709315 14.695342 8.464024 10.194236 32 H 2.790379 2.391769 6.064472 3.303812 4.043097 33 H 3.268658 3.868032 7.411135 2.535199 2.078926 34 H 3.212477 2.281667 6.430739 3.349625 2.061105 35 H 4.398647 4.975763 6.909673 2.504747 5.189578 36 H 4.820163 3.965208 5.433699 3.114025 5.134247 37 H 3.893619 4.684436 7.064853 3.834068 5.915778 38 H 5.159895 4.537344 6.324104 0.973337 2.547249 39 H 6.417398 4.489178 4.495025 2.347186 3.912847 40 H 6.949012 2.580471 2.607907 5.832124 4.985045 41 H 8.323495 5.190468 2.589806 4.773579 5.427438 42 H 5.672896 2.962985 5.834207 4.872541 2.128780 43 H 2.452067 6.813030 11.085886 6.081370 6.625277 44 H 7.964926 5.993528 6.593770 4.684188 3.127185 45 H 4.426236 8.702376 12.637892 6.989919 8.068113 46 H 4.902428 7.426671 10.096265 3.918300 6.106857 47 H 6.777036 10.865249 14.498735 8.468168 9.793191 48 H 7.115845 9.893678 12.363054 6.196881 8.273842 6 7 8 9 10 6 N 0.000000 7 N 5.222165 0.000000 8 N 7.045435 2.254052 0.000000 9 N 7.614040 10.948233 13.037622 0.000000 10 C 3.211172 2.970049 4.411941 10.369616 0.000000 11 C 2.487609 4.469308 5.834284 10.044808 1.555687 12 C 3.585219 2.427221 3.601506 10.448571 1.547711 13 C 4.646849 3.294703 4.151214 11.794303 1.531806 14 C 2.991465 5.402002 6.896468 10.059928 2.546358 15 C 1.295877 4.945410 6.474272 8.868522 2.534084 16 C 5.513261 4.081170 4.240588 12.907212 2.561823 17 C 5.450213 3.622757 4.529295 12.158604 2.550989 18 C 1.380509 6.094818 7.847022 6.862773 4.403308 19 C 6.838961 4.972053 4.700813 14.197978 3.854756 20 C 6.787428 4.591446 4.964142 13.509642 3.842115 21 C 6.096287 2.198837 1.322343 12.504470 3.526218 22 C 2.315516 6.490867 7.942873 7.762790 4.759169 23 C 7.360806 5.159700 5.023818 14.444483 4.321016 24 C 2.460051 6.868797 8.783401 5.387891 5.523944 25 C 6.529262 1.322059 1.355390 12.099843 4.072635 26 C 3.739300 8.067795 9.894919 4.831470 6.813230 27 C 2.840585 6.688768 8.785075 4.832953 5.583540 28 C 4.877217 8.958173 10.874073 3.508884 7.918059 29 C 4.224866 7.734629 9.871472 3.509408 6.884136 30 C 5.070126 8.808449 10.862641 2.596039 7.947816 31 C 6.474220 9.967017 12.046881 1.157933 9.277723 32 H 3.328486 4.934664 5.913888 10.940372 2.141026 33 H 3.027417 2.720303 4.205269 9.475265 2.159024 34 H 3.988773 3.302257 3.914687 11.054405 2.200529 35 H 2.748233 5.334694 7.093138 9.266131 2.808907 36 H 4.030971 5.489905 6.788128 11.020494 2.767864 37 H 3.216064 6.408554 7.849262 10.085537 3.494190 38 H 3.795483 2.055780 4.154210 9.732372 1.936622 39 H 5.212396 3.581207 4.912561 11.444787 2.723618 40 H 7.581810 5.774839 5.181046 15.048136 4.715458 41 H 7.524156 5.207276 5.610411 13.910139 4.717704 42 H 6.394912 3.226222 2.154566 13.060025 3.916221 43 H 3.358237 7.321106 8.669684 7.726140 5.769655 44 H 7.263471 2.101868 2.150597 12.349474 4.910897 45 H 4.092021 8.461272 10.130282 5.636019 7.099440 46 H 2.467206 5.921824 8.080634 5.652868 4.798522 47 H 5.842341 9.916156 11.769793 3.487704 8.899977 48 H 4.860256 7.881174 10.081303 3.488091 7.217784 11 12 13 14 15 11 C 0.000000 12 C 2.543394 0.000000 13 C 2.520869 2.530363 0.000000 14 C 1.530741 3.901541 3.062201 0.000000 15 C 1.507383 2.886794 3.860663 2.489367 0.000000 16 C 3.168255 3.064635 1.393493 3.846997 4.492615 17 C 3.546597 3.661975 1.395461 3.582226 4.887800 18 C 3.670590 4.418246 5.878874 4.269225 2.216249 19 C 4.441679 4.372789 2.449508 4.860362 5.827718 20 C 4.721127 4.817432 2.436658 4.643232 6.143563 21 C 4.797861 2.528264 3.431178 6.003716 5.391093 22 C 3.914188 4.501280 6.160123 4.777144 2.434857 23 C 5.056296 5.075262 2.789211 5.165795 6.511439 24 C 4.938952 5.563780 7.017532 5.310688 3.584805 25 C 5.598202 3.473261 4.010749 6.515431 6.178961 26 C 6.158714 6.710662 8.315324 6.567651 4.720250 27 C 5.222332 5.812297 7.020946 5.361550 4.125837 28 C 7.353196 7.848657 9.419954 7.641173 5.971034 29 C 6.585551 7.093362 8.294831 6.628191 5.511512 30 C 7.535518 8.014628 9.410293 7.666521 6.300528 31 C 8.919401 9.352150 10.718730 8.978424 7.720761 32 H 1.095127 2.809141 2.640983 2.159846 2.117401 33 H 2.859076 1.092781 3.454934 4.186539 2.640138 34 H 2.721237 1.089930 2.898097 4.204007 3.028085 35 H 2.159654 4.168636 3.514236 1.090446 2.735110 36 H 2.170109 4.239961 2.693448 1.092373 3.443212 37 H 2.162448 4.697365 4.011357 1.092032 2.723080 38 H 3.226891 2.447999 2.688624 3.763439 3.749341 39 H 3.731380 3.917775 2.132991 3.571888 4.906907 40 H 5.160550 5.044326 3.426020 5.653630 6.478209 41 H 5.601747 5.737208 3.423532 5.338211 6.998020 42 H 4.941446 2.861272 3.751265 6.230917 5.524760 43 H 4.949148 5.359091 7.156576 5.826109 3.494499 44 H 6.457872 4.456315 4.798145 7.242506 7.037307 45 H 6.334254 6.883208 8.582563 6.862079 4.839551 46 H 4.576305 5.201197 6.168503 4.618860 3.724509 47 H 8.291066 8.757988 10.408378 8.610325 6.866664 48 H 7.056889 7.529374 8.545649 6.968540 6.149175 16 17 18 19 20 16 C 0.000000 17 C 2.373087 0.000000 18 C 6.631521 6.767325 0.000000 19 C 1.383832 2.789410 7.989049 0.000000 20 C 2.755843 1.392028 8.106464 2.427815 0.000000 21 C 3.399548 4.188189 6.862608 4.127607 4.808115 22 C 6.648345 7.246044 1.368299 8.003637 8.519615 23 C 2.362499 2.386245 8.615941 1.386727 1.385422 24 C 7.907599 7.745389 1.475053 9.255338 9.116627 25 C 4.531860 4.157769 7.379779 5.129256 4.790335 26 C 9.122831 9.106313 2.508230 10.484592 10.473326 27 C 8.094569 7.514547 2.483811 9.391608 8.887423 28 C 10.318200 10.100169 3.778987 11.671557 11.478775 29 C 9.417764 8.685816 3.763243 10.696558 10.046182 30 C 10.449883 9.912117 4.266758 11.767445 11.285333 31 C 11.803776 11.137759 5.704848 13.105983 12.499749 32 H 2.765235 3.841923 4.315324 3.983813 4.806269 33 H 4.122827 4.471247 3.651872 5.449177 5.722982 34 H 2.942440 4.211382 4.670915 4.230844 5.211458 35 H 4.558204 3.777761 4.067697 5.575622 4.938688 36 H 3.390386 2.954821 5.334455 4.165595 3.801815 37 H 4.579521 4.587081 4.291655 5.536886 5.538739 38 H 3.964232 2.856770 4.914652 5.015085 4.170675 39 H 3.354519 1.083656 6.547171 3.873024 2.148861 40 H 2.153663 3.872020 8.653309 1.082655 3.413037 41 H 3.838864 2.167470 8.870136 3.400136 1.083191 42 H 3.332112 4.695222 7.086475 3.994946 5.206567 43 H 7.563417 8.280959 2.213268 8.910043 9.542821 44 H 5.406235 4.677450 8.121596 5.875930 5.193428 45 H 9.246879 9.498341 2.735529 10.611681 10.839950 46 H 7.324750 6.548539 2.671916 8.577101 7.910659 47 H 11.254848 11.133979 4.655673 12.617020 12.511183 48 H 9.756669 8.769396 4.633400 10.979994 10.095140 21 22 23 24 25 21 C 0.000000 22 C 6.831161 0.000000 23 C 4.757857 8.823319 0.000000 24 C 7.924896 2.537094 9.767266 0.000000 25 C 2.090771 7.698513 5.219577 8.155577 0.000000 26 C 9.009633 3.024031 11.071063 1.401177 9.321834 27 C 8.087313 3.766332 9.712265 1.400713 7.969321 28 C 10.084083 4.405728 12.173536 2.421789 10.193760 29 C 9.266771 4.947888 10.947024 2.421644 8.968951 30 C 10.199547 5.203957 12.116968 2.791852 10.032782 31 C 11.460992 6.617896 13.394075 4.229958 11.150515 32 H 4.770739 4.231337 4.834852 5.697051 5.925146 33 H 3.246771 3.813526 6.102676 4.681507 3.888170 34 H 2.643485 4.435914 5.189862 5.960621 4.134364 35 H 6.320445 4.866923 5.701779 4.858486 6.509537 36 H 5.986466 5.798917 4.307497 6.372979 6.460491 37 H 6.876037 4.679941 5.932590 5.331872 7.535510 38 H 3.771607 5.620318 5.061288 5.617474 3.252690 39 H 4.684263 7.216519 3.372771 7.354053 4.244382 40 H 4.578321 8.519598 2.162821 9.983480 5.826330 41 H 5.646074 9.387814 2.141178 9.782092 5.306557 42 H 1.081178 6.853690 4.882402 8.263160 3.151685 43 H 7.550239 1.079872 9.793415 2.941857 8.483945 44 H 3.134985 8.548975 5.753180 8.768824 1.080451 45 H 9.156575 2.728805 11.316233 2.161696 9.690858 46 H 7.440608 4.029279 8.800720 2.146220 7.206245 47 H 10.959618 5.070325 13.168553 3.406345 11.131513 48 H 9.594599 5.890039 11.098834 3.406452 9.071173 26 27 28 29 30 26 C 0.000000 27 C 2.416383 0.000000 28 C 1.385771 2.791278 0.000000 29 C 2.790438 1.386813 2.428044 0.000000 30 C 2.407517 2.408020 1.400094 1.399081 0.000000 31 C 3.721772 3.722895 2.455601 2.455624 1.438107 32 H 6.806185 6.150476 8.075828 7.529434 8.390957 33 H 5.784016 4.955848 6.881421 6.199532 7.059145 34 H 6.992704 6.425695 8.223884 7.746447 8.555088 35 H 6.178447 4.656499 7.118174 5.839474 6.972074 36 H 7.649007 6.344774 8.705556 7.579645 8.674488 37 H 6.462352 5.534731 7.555581 6.775222 7.691060 38 H 6.957068 5.257902 7.818072 6.346740 7.551848 39 H 8.744911 6.944129 9.630835 8.023457 9.309771 40 H 11.154490 10.226550 12.389846 11.558328 12.574058 41 H 11.163233 9.422791 12.095139 10.502651 11.794353 42 H 9.278086 8.587383 10.432395 9.821721 10.678471 43 H 2.917808 4.303752 4.248522 5.302220 5.278020 44 H 9.941678 8.438521 10.712660 9.328947 10.431619 45 H 1.084585 3.403792 2.134232 3.874893 3.386334 46 H 3.394079 1.083604 3.874795 2.149139 3.394984 47 H 2.149517 3.875359 1.084118 3.408592 2.156378 48 H 3.874618 2.150693 3.408487 1.084211 2.154975 31 32 33 34 35 31 C 0.000000 32 H 9.800185 0.000000 33 H 8.384287 3.332474 0.000000 34 H 9.933474 2.564999 1.782786 0.000000 35 H 8.220667 3.061696 4.261917 4.696763 0.000000 36 H 9.958710 2.504167 4.745247 4.524659 1.777711 37 H 9.003672 2.488935 4.907378 4.832243 1.774825 38 H 8.731679 4.038558 2.563297 3.505524 3.446770 39 H 10.466700 4.295151 4.513218 4.671189 3.443788 40 H 13.939085 4.519892 6.127571 4.697152 6.462687 41 H 12.944762 5.779922 6.577928 6.219186 5.489330 42 H 11.986746 4.679057 3.638115 2.535645 6.706344 43 H 6.620321 5.167853 4.628969 5.197780 5.929496 44 H 11.461035 6.865200 4.777559 5.186107 7.123813 45 H 4.587660 6.827241 5.992009 6.998773 6.634081 46 H 4.601846 5.588616 4.449684 5.924365 3.815767 47 H 2.673548 8.952077 7.777869 9.065179 8.133022 48 H 2.673103 8.065328 6.683695 8.285695 6.068088 36 37 38 39 40 36 H 0.000000 37 H 1.774228 0.000000 38 H 3.959075 4.798864 0.000000 39 H 3.084794 4.626156 2.395783 0.000000 40 H 4.987345 6.207786 5.990305 4.955613 0.000000 41 H 4.456314 6.226687 4.730842 2.502869 4.297054 42 H 6.208350 6.992561 4.582452 5.348447 4.208396 43 H 6.843606 5.657482 6.598437 8.271474 9.359669 44 H 7.146515 8.296515 3.770174 4.606192 6.601518 45 H 7.949617 6.661934 7.479036 9.249059 11.193723 46 H 5.527234 4.944396 4.334709 5.921442 9.463704 47 H 9.686394 8.461371 8.853130 10.690761 13.298204 48 H 7.834358 7.198835 6.437749 8.001751 11.898368 41 42 43 44 45 41 H 0.000000 42 H 6.130516 0.000000 43 H 10.429953 7.504168 0.000000 44 H 5.510407 4.167953 9.337696 0.000000 45 H 11.601269 9.303059 2.269724 10.390000 0.000000 46 H 8.400440 8.008121 4.772251 7.644008 4.294738 47 H 13.148482 11.261144 4.705565 11.660815 2.462134 48 H 10.447193 10.240329 6.321957 9.316423 4.959040 46 47 48 46 H 0.000000 47 H 4.958894 0.000000 48 H 2.485760 4.300887 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2893849 0.0618056 0.0598614 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3108.1295816391 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : TetraHydroFuran, Eps= 7.425700 Eps(inf)= 1.974025 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-44069.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= 41270043. Iteration 1 A*A^-1 deviation from unit magnitude is 4.22D-15 for 2031. Iteration 1 A*A^-1 deviation from orthogonality is 1.87D-15 for 1528 411. Iteration 1 A^-1*A deviation from unit magnitude is 4.00D-15 for 2031. Iteration 1 A^-1*A deviation from orthogonality is 2.11D-15 for 2398 726. Error on total polarization charges = 0.00945 SCF Done: E(RM062X) = -1794.88001253 A.U. after 2 cycles NFock= 2 Conv=0.64D-08 -V/T= 2.0070 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000539 -0.000003144 -0.000001889 2 9 0.000000392 -0.000002444 -0.000000308 3 9 -0.000000095 0.000001272 0.000000083 4 8 -0.000000253 0.000001405 0.000000640 5 7 -0.000000089 -0.000001098 0.000002949 6 7 0.000000007 -0.000000209 -0.000001422 7 7 -0.000000252 0.000000390 0.000003571 8 7 -0.000000116 -0.000001370 0.000005087 9 7 -0.000000368 0.000002742 -0.000000359 10 6 0.000000117 0.000000007 0.000000061 11 6 0.000000157 -0.000000430 -0.000001630 12 6 0.000000174 -0.000001547 0.000001362 13 6 0.000000081 0.000000405 0.000000150 14 6 0.000000040 0.000001040 -0.000002812 15 6 0.000000346 -0.000001060 -0.000001681 16 6 0.000000002 -0.000000904 -0.000000144 17 6 -0.000000394 0.000001933 0.000000229 18 6 0.000000211 -0.000001113 -0.000001548 19 6 -0.000000007 -0.000000621 -0.000000297 20 6 -0.000000361 0.000002234 0.000000440 21 6 -0.000000168 -0.000001911 0.000003769 22 6 0.000000471 -0.000002796 -0.000001634 23 6 -0.000000118 0.000000972 0.000000080 24 6 0.000000243 -0.000000305 -0.000001194 25 6 -0.000000192 0.000000024 0.000005013 26 6 0.000000218 -0.000001142 -0.000001561 27 6 -0.000000179 0.000001327 -0.000000717 28 6 0.000000067 -0.000000381 -0.000001285 29 6 -0.000000250 0.000002132 -0.000000502 30 6 -0.000000076 0.000001296 -0.000000818 31 6 -0.000000225 0.000002115 -0.000000564 32 1 0.000000300 -0.000001435 -0.000002033 33 1 0.000000102 -0.000001400 0.000001559 34 1 0.000000273 -0.000002595 0.000000929 35 1 -0.000000130 0.000002006 -0.000002392 36 1 -0.000000029 0.000001483 -0.000002834 37 1 0.000000163 0.000000675 -0.000004053 38 1 -0.000000331 0.000001541 0.000001819 39 1 -0.000000413 0.000002908 0.000000612 40 1 0.000000271 -0.000001612 -0.000000408 41 1 -0.000000491 0.000003475 0.000000590 42 1 0.000000254 -0.000003133 0.000003111 43 1 0.000000628 -0.000003736 -0.000001797 44 1 -0.000000514 0.000001027 0.000005981 45 1 0.000000448 -0.000002371 -0.000002030 46 1 -0.000000246 0.000001955 -0.000000480 47 1 0.000000252 -0.000000987 -0.000001568 48 1 -0.000000459 0.000003380 -0.000000074 ------------------------------------------------------------------- Cartesian Forces: Max 0.000005981 RMS 0.000001634 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000180 RMS 0.000000033 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 43 DE= 9.09D-13 DEPred=-7.48D-12 R=-1.22D-01 Trust test=-1.22D-01 RLast= 1.57D-05 DXMaxT set to 5.00D-02 ITU= -1 0 0 -1 0 -1 -1 0 0 -1 0 0 -1 -1 -1 0 -1 0 0 -1 ITU= -1 0 -1 -1 0 0 0 0 0 -1 0 0 0 0 0 -1 1 1 0 1 ITU= 0 0 0 Eigenvalues --- 0.00189 0.00251 0.00374 0.00511 0.00550 Eigenvalues --- 0.00860 0.00925 0.01250 0.01444 0.01502 Eigenvalues --- 0.01579 0.01813 0.01940 0.02088 0.02104 Eigenvalues --- 0.02147 0.02155 0.02184 0.02189 0.02190 Eigenvalues --- 0.02199 0.02208 0.02213 0.02236 0.02243 Eigenvalues --- 0.02261 0.02273 0.02282 0.02306 0.02480 Eigenvalues --- 0.02506 0.02593 0.02796 0.02911 0.04038 Eigenvalues --- 0.04874 0.05148 0.05253 0.05626 0.05641 Eigenvalues --- 0.05721 0.05825 0.06469 0.06636 0.07074 Eigenvalues --- 0.07715 0.08361 0.08408 0.09243 0.12489 Eigenvalues --- 0.14237 0.14824 0.15890 0.15942 0.15970 Eigenvalues --- 0.16000 0.16001 0.16004 0.16005 0.16007 Eigenvalues --- 0.16018 0.16077 0.16092 0.16278 0.17284 Eigenvalues --- 0.17426 0.19343 0.20341 0.21005 0.22022 Eigenvalues --- 0.22475 0.22737 0.23429 0.23945 0.24072 Eigenvalues --- 0.24285 0.24472 0.24891 0.24990 0.24998 Eigenvalues --- 0.25309 0.25483 0.25971 0.26849 0.27515 Eigenvalues --- 0.28219 0.29139 0.29620 0.30576 0.31503 Eigenvalues --- 0.32657 0.33259 0.33847 0.34104 0.34490 Eigenvalues --- 0.34559 0.34579 0.34648 0.34938 0.35103 Eigenvalues --- 0.35472 0.35487 0.35513 0.35589 0.35630 Eigenvalues --- 0.35655 0.35736 0.35925 0.36096 0.36295 Eigenvalues --- 0.37055 0.39511 0.40370 0.42008 0.42520 Eigenvalues --- 0.42985 0.43357 0.44379 0.45929 0.46226 Eigenvalues --- 0.46720 0.46874 0.47324 0.47501 0.47709 Eigenvalues --- 0.48150 0.49166 0.49485 0.50479 0.52476 Eigenvalues --- 0.53106 0.53218 0.54829 0.56825 0.60743 Eigenvalues --- 0.64145 0.65824 1.29391 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 43 42 41 40 39 38 37 36 35 34 RFO step: Lambda=-8.29906971D-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= 1.89286087D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00001081 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29779 0.00000 0.00000 0.00000 0.00000 3.29779 R2 3.24217 -0.00000 0.00000 0.00000 0.00000 3.24217 R3 2.55464 0.00000 0.00000 0.00000 0.00000 2.55464 R4 2.53213 -0.00000 0.00000 -0.00000 -0.00000 2.53213 R5 2.65871 -0.00000 0.00000 -0.00000 -0.00000 2.65871 R6 1.83934 -0.00000 0.00000 -0.00000 -0.00000 1.83934 R7 2.54915 0.00000 0.00000 0.00000 0.00000 2.54915 R8 2.74124 0.00000 0.00000 0.00000 0.00000 2.74124 R9 2.53557 0.00000 0.00000 0.00000 0.00000 2.53557 R10 2.44885 -0.00000 0.00000 0.00000 0.00000 2.44885 R11 2.60878 0.00000 0.00000 -0.00000 -0.00000 2.60878 R12 2.49833 -0.00000 0.00000 -0.00000 -0.00000 2.49833 R13 2.49887 -0.00000 0.00000 -0.00000 -0.00000 2.49887 R14 2.56132 0.00000 0.00000 0.00000 0.00000 2.56132 R15 2.18818 -0.00000 0.00000 -0.00000 -0.00000 2.18818 R16 2.93982 -0.00000 0.00000 -0.00000 -0.00000 2.93982 R17 2.92475 -0.00000 0.00000 0.00000 0.00000 2.92475 R18 2.89469 0.00000 0.00000 0.00000 0.00000 2.89469 R19 2.89268 -0.00000 0.00000 -0.00000 -0.00000 2.89268 R20 2.84854 -0.00000 0.00000 -0.00000 -0.00000 2.84854 R21 2.06949 0.00000 0.00000 0.00000 0.00000 2.06949 R22 2.06506 0.00000 0.00000 0.00000 0.00000 2.06506 R23 2.05967 0.00000 0.00000 0.00000 0.00000 2.05967 R24 2.63332 0.00000 0.00000 0.00000 0.00000 2.63332 R25 2.63704 0.00000 0.00000 0.00000 0.00000 2.63704 R26 2.06065 -0.00000 0.00000 -0.00000 -0.00000 2.06065 R27 2.06429 0.00000 0.00000 0.00000 0.00000 2.06429 R28 2.06364 -0.00000 0.00000 -0.00000 -0.00000 2.06364 R29 2.61506 0.00000 0.00000 -0.00000 -0.00000 2.61506 R30 2.63055 -0.00000 0.00000 -0.00000 -0.00000 2.63055 R31 2.04781 0.00000 0.00000 0.00000 0.00000 2.04781 R32 2.58571 0.00000 0.00000 0.00000 0.00000 2.58571 R33 2.78745 0.00000 0.00000 0.00000 0.00000 2.78745 R34 2.62054 -0.00000 0.00000 -0.00000 -0.00000 2.62054 R35 2.04592 -0.00000 0.00000 -0.00000 -0.00000 2.04592 R36 2.61807 -0.00000 0.00000 -0.00000 -0.00000 2.61807 R37 2.04693 -0.00000 0.00000 -0.00000 -0.00000 2.04693 R38 2.04313 -0.00000 0.00000 -0.00000 -0.00000 2.04313 R39 2.04066 0.00000 0.00000 0.00000 0.00000 2.04066 R40 2.64784 -0.00000 0.00000 -0.00000 -0.00000 2.64784 R41 2.64696 0.00000 0.00000 0.00000 0.00000 2.64696 R42 2.04176 -0.00000 0.00000 -0.00000 -0.00000 2.04176 R43 2.61873 -0.00000 0.00000 0.00000 0.00000 2.61873 R44 2.04957 -0.00000 0.00000 -0.00000 -0.00000 2.04957 R45 2.62070 0.00000 0.00000 0.00000 0.00000 2.62070 R46 2.04771 0.00000 0.00000 0.00000 0.00000 2.04771 R47 2.64579 0.00000 0.00000 0.00000 0.00000 2.64579 R48 2.04869 0.00000 0.00000 0.00000 0.00000 2.04869 R49 2.64388 0.00000 0.00000 0.00000 0.00000 2.64388 R50 2.04886 0.00000 0.00000 0.00000 0.00000 2.04886 R51 2.71763 0.00000 0.00000 0.00000 0.00000 2.71763 A1 1.56070 -0.00000 0.00000 -0.00000 -0.00000 1.56070 A2 1.87626 -0.00000 0.00000 -0.00000 -0.00000 1.87626 A3 2.09755 -0.00000 0.00000 -0.00000 -0.00000 2.09755 A4 1.91305 0.00000 0.00000 0.00000 0.00000 1.91305 A5 2.26402 -0.00000 0.00000 -0.00000 -0.00000 2.26402 A6 1.95065 -0.00000 0.00000 -0.00000 -0.00000 1.95065 A7 1.79294 -0.00000 0.00000 -0.00000 -0.00000 1.79294 A8 1.79177 0.00000 0.00000 0.00000 0.00000 1.79177 A9 1.87158 0.00000 0.00000 0.00000 0.00000 1.87158 A10 1.90138 -0.00000 0.00000 -0.00000 -0.00000 1.90138 A11 1.92961 0.00000 0.00000 0.00000 0.00000 1.92961 A12 1.92125 0.00000 0.00000 0.00000 0.00000 1.92125 A13 1.91053 -0.00000 0.00000 0.00000 0.00000 1.91053 A14 1.92867 -0.00000 0.00000 -0.00000 -0.00000 1.92867 A15 1.94042 -0.00000 0.00000 -0.00000 -0.00000 1.94042 A16 1.94841 0.00000 0.00000 -0.00000 -0.00000 1.94841 A17 1.85779 0.00000 0.00000 0.00000 0.00000 1.85779 A18 1.92060 -0.00000 0.00000 -0.00000 -0.00000 1.92060 A19 1.91218 0.00000 0.00000 0.00000 0.00000 1.91218 A20 1.88230 -0.00000 0.00000 0.00000 0.00000 1.88230 A21 1.92779 -0.00000 0.00000 -0.00000 -0.00000 1.92779 A22 1.89952 0.00000 0.00000 -0.00000 -0.00000 1.89952 A23 1.87792 0.00000 0.00000 0.00000 0.00000 1.87792 A24 1.89321 0.00000 0.00000 -0.00000 -0.00000 1.89321 A25 1.95321 0.00000 0.00000 0.00000 0.00000 1.95321 A26 1.91160 0.00000 0.00000 0.00000 0.00000 1.91160 A27 2.13273 0.00000 0.00000 0.00000 0.00000 2.13273 A28 2.11511 0.00000 0.00000 0.00000 0.00000 2.11511 A29 2.03535 -0.00000 0.00000 -0.00000 -0.00000 2.03535 A30 1.91670 -0.00000 0.00000 -0.00000 -0.00000 1.91670 A31 1.92914 0.00000 0.00000 0.00000 0.00000 1.92914 A32 1.91892 -0.00000 0.00000 -0.00000 -0.00000 1.91892 A33 1.90342 0.00000 0.00000 0.00000 0.00000 1.90342 A34 1.89931 0.00000 0.00000 0.00000 0.00000 1.89931 A35 1.89591 0.00000 0.00000 0.00000 0.00000 1.89591 A36 1.98871 0.00000 0.00000 0.00000 0.00000 1.98871 A37 2.11410 -0.00000 0.00000 0.00000 0.00000 2.11410 A38 2.18037 -0.00000 0.00000 -0.00000 -0.00000 2.18037 A39 2.07456 0.00000 0.00000 -0.00000 -0.00000 2.07456 A40 2.04856 0.00000 0.00000 0.00000 0.00000 2.04856 A41 2.16003 -0.00000 0.00000 -0.00000 -0.00000 2.16003 A42 2.12733 -0.00000 0.00000 -0.00000 -0.00000 2.12733 A43 2.06255 -0.00000 0.00000 -0.00000 -0.00000 2.06255 A44 2.09328 0.00000 0.00000 0.00000 0.00000 2.09328 A45 2.00332 0.00000 0.00000 0.00000 0.00000 2.00332 A46 2.07576 0.00000 0.00000 0.00000 0.00000 2.07576 A47 2.20407 -0.00000 0.00000 -0.00000 -0.00000 2.20407 A48 2.04232 0.00000 0.00000 0.00000 0.00000 2.04232 A49 2.11491 -0.00000 0.00000 -0.00000 -0.00000 2.11491 A50 2.12595 0.00000 0.00000 0.00000 0.00000 2.12595 A51 2.06721 0.00000 0.00000 0.00000 0.00000 2.06721 A52 2.12494 -0.00000 0.00000 -0.00000 -0.00000 2.12494 A53 2.09104 -0.00000 0.00000 0.00000 0.00000 2.09104 A54 1.92546 -0.00000 0.00000 -0.00000 -0.00000 1.92546 A55 2.13947 0.00000 0.00000 0.00000 0.00000 2.13947 A56 2.21823 0.00000 0.00000 0.00000 0.00000 2.21823 A57 1.92136 -0.00000 0.00000 -0.00000 -0.00000 1.92136 A58 2.11012 0.00000 0.00000 0.00000 0.00000 2.11012 A59 2.25166 0.00000 0.00000 -0.00000 -0.00000 2.25166 A60 2.06680 -0.00000 0.00000 -0.00000 -0.00000 2.06680 A61 2.08225 -0.00000 0.00000 0.00000 0.00000 2.08225 A62 2.13413 0.00000 0.00000 0.00000 0.00000 2.13413 A63 2.11840 -0.00000 0.00000 -0.00000 -0.00000 2.11840 A64 2.08476 -0.00000 0.00000 -0.00000 -0.00000 2.08476 A65 2.08003 0.00000 0.00000 0.00000 0.00000 2.08003 A66 2.00136 0.00000 0.00000 0.00000 0.00000 2.00136 A67 2.12466 -0.00000 0.00000 -0.00000 -0.00000 2.12466 A68 2.15715 -0.00000 0.00000 -0.00000 -0.00000 2.15715 A69 2.10624 0.00000 0.00000 -0.00000 -0.00000 2.10624 A70 2.09957 -0.00000 0.00000 -0.00000 -0.00000 2.09957 A71 2.07730 -0.00000 0.00000 0.00000 0.00000 2.07730 A72 2.10530 -0.00000 0.00000 -0.00000 -0.00000 2.10530 A73 2.07632 0.00000 0.00000 0.00000 0.00000 2.07632 A74 2.10155 0.00000 0.00000 0.00000 0.00000 2.10155 A75 2.08706 0.00000 0.00000 -0.00000 -0.00000 2.08706 A76 2.10303 -0.00000 0.00000 0.00000 0.00000 2.10303 A77 2.09307 -0.00000 0.00000 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1.05604 -0.00000 0.00000 -0.00000 -0.00000 1.05604 D12 3.12598 -0.00000 0.00000 -0.00000 -0.00000 3.12598 D13 1.96515 -0.00000 0.00000 -0.00000 -0.00000 1.96515 D14 -2.24141 -0.00000 0.00000 -0.00000 -0.00000 -2.24142 D15 -0.17147 0.00000 0.00000 -0.00000 -0.00000 -0.17148 D16 -0.02023 -0.00000 0.00000 -0.00000 -0.00000 -0.02023 D17 3.12802 -0.00000 0.00000 0.00000 0.00000 3.12802 D18 -3.01889 -0.00000 0.00000 0.00000 0.00000 -3.01888 D19 0.12937 -0.00000 0.00000 0.00000 0.00000 0.12937 D20 -0.00433 0.00000 0.00000 0.00000 0.00000 -0.00433 D21 3.13904 0.00000 0.00000 0.00000 0.00000 3.13904 D22 -0.00073 -0.00000 0.00000 -0.00000 -0.00000 -0.00073 D23 -3.13470 -0.00000 0.00000 0.00000 0.00000 -3.13470 D24 -0.00427 -0.00000 0.00000 -0.00000 -0.00000 -0.00427 D25 3.13202 -0.00000 0.00000 -0.00000 -0.00000 3.13202 D26 0.01625 -0.00000 0.00000 -0.00000 -0.00000 0.01625 D27 -3.13238 -0.00000 0.00000 -0.00000 -0.00000 -3.13238 D28 -0.00734 0.00000 0.00000 0.00000 0.00000 -0.00734 D29 3.13967 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0.00000 0.00000 1.26008 D48 -3.04066 0.00000 0.00000 -0.00000 -0.00000 -3.04066 D49 0.10282 0.00000 0.00000 -0.00000 -0.00000 0.10282 D50 1.18452 -0.00000 0.00000 -0.00000 -0.00000 1.18452 D51 -1.95519 -0.00000 0.00000 -0.00000 -0.00000 -1.95519 D52 -0.93423 -0.00000 0.00000 -0.00000 -0.00000 -0.93423 D53 2.20925 -0.00000 0.00000 -0.00000 -0.00000 2.20925 D54 1.10735 0.00000 0.00000 -0.00000 -0.00000 1.10735 D55 -0.99352 0.00000 0.00000 -0.00000 -0.00000 -0.99352 D56 -3.08649 0.00000 0.00000 -0.00000 -0.00000 -3.08649 D57 -1.06053 -0.00000 0.00000 0.00000 0.00000 -1.06053 D58 3.12178 -0.00000 0.00000 -0.00000 -0.00000 3.12178 D59 1.02882 -0.00000 0.00000 0.00000 0.00000 1.02882 D60 -3.12724 0.00000 0.00000 -0.00000 -0.00000 -3.12724 D61 1.05507 -0.00000 0.00000 -0.00000 -0.00000 1.05507 D62 -1.03790 -0.00000 0.00000 -0.00000 -0.00000 -1.03790 D63 1.86213 0.00000 0.00000 0.00000 0.00000 1.86213 D64 -1.28135 0.00000 0.00000 0.00000 0.00000 -1.28135 D65 -2.25780 0.00000 0.00000 0.00000 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-0.00732 -0.00000 0.00000 -0.00000 -0.00000 -0.00732 D85 0.00540 -0.00000 0.00000 0.00000 0.00000 0.00540 D86 -3.12624 -0.00000 0.00000 0.00000 0.00000 -3.12624 D87 3.13872 0.00000 0.00000 -0.00000 -0.00000 3.13872 D88 0.00708 0.00000 0.00000 0.00000 0.00000 0.00708 D89 -2.95518 0.00000 0.00000 0.00002 0.00002 -2.95516 D90 0.18654 0.00000 0.00000 0.00002 0.00002 0.18656 D91 0.19500 0.00000 0.00000 0.00002 0.00002 0.19501 D92 -2.94647 0.00000 0.00000 0.00002 0.00002 -2.94645 D93 3.14089 -0.00000 0.00000 -0.00000 -0.00000 3.14089 D94 -0.00129 -0.00000 0.00000 -0.00000 -0.00000 -0.00129 D95 -0.00247 0.00000 0.00000 -0.00000 -0.00000 -0.00247 D96 3.13853 0.00000 0.00000 -0.00000 -0.00000 3.13853 D97 3.14013 0.00000 0.00000 0.00000 0.00000 3.14013 D98 -0.00087 0.00000 0.00000 0.00000 0.00000 -0.00087 D99 -0.00175 0.00000 0.00000 0.00000 0.00000 -0.00175 D100 3.14044 -0.00000 0.00000 0.00000 0.00000 3.14044 D101 -3.13318 -0.00000 0.00000 0.00000 0.00000 -3.13318 D102 0.02184 -0.00000 0.00000 0.00000 0.00000 0.02184 D103 0.00828 -0.00000 0.00000 0.00000 0.00000 0.00828 D104 -3.11988 0.00000 0.00000 0.00000 0.00000 -3.11988 D105 3.13486 0.00000 0.00000 -0.00000 -0.00000 3.13486 D106 -0.00403 0.00000 0.00000 -0.00000 -0.00000 -0.00403 D107 -0.00661 -0.00000 0.00000 -0.00000 -0.00000 -0.00661 D108 3.13769 0.00000 0.00000 -0.00000 -0.00000 3.13768 D109 -0.00445 0.00000 0.00000 -0.00000 -0.00000 -0.00445 D110 -3.13934 0.00000 0.00000 0.00000 0.00000 -3.13934 D111 3.12388 -0.00000 0.00000 -0.00000 -0.00000 3.12388 D112 -0.01101 -0.00000 0.00000 -0.00000 -0.00000 -0.01101 D113 0.00115 0.00000 0.00000 0.00000 0.00000 0.00115 D114 -3.13882 0.00000 0.00000 0.00000 0.00000 -3.13882 D115 3.14000 0.00000 0.00000 0.00000 0.00000 3.14000 D116 0.00003 -0.00000 0.00000 0.00000 0.00000 0.00003 D117 -0.00112 -0.00000 0.00000 -0.00000 -0.00000 -0.00112 D118 -3.13950 0.00000 0.00000 0.00000 0.00000 -3.13950 D119 3.13380 -0.00000 0.00000 -0.00000 -0.00000 3.13380 D120 -0.00457 0.00000 0.00000 -0.00000 -0.00000 -0.00457 D121 0.00277 -0.00000 0.00000 -0.00000 -0.00000 0.00277 D122 3.14114 -0.00000 0.00000 -0.00000 -0.00000 3.14114 D123 -3.14044 -0.00000 0.00000 0.00000 0.00000 -3.14044 D124 -0.00206 -0.00000 0.00000 -0.00000 -0.00000 -0.00207 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=-1.907484D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.754068 -1.556157 2.612431 2 9 0 -3.553495 -0.916298 1.743578 3 9 0 -6.941342 -0.984610 -1.483157 4 8 0 -0.784394 0.301685 -1.226884 5 7 0 -2.197465 2.004092 0.781200 6 7 0 1.567655 -1.039562 0.239333 7 7 0 -1.989653 2.741067 -0.329365 8 7 0 -3.821802 3.467815 0.764169 9 7 0 8.692209 0.789817 -1.727317 10 6 0 -1.505906 -0.181838 -0.120055 11 6 0 -0.868395 -1.541088 0.287601 12 6 0 -1.382544 0.832750 1.042185 13 6 0 -2.976641 -0.398242 -0.489562 14 6 0 -0.781967 -2.492246 -0.908642 15 6 0 0.496942 -1.353664 0.898281 16 6 0 -3.934256 -0.760054 0.455896 17 6 0 -3.422265 -0.242412 -1.802743 18 6 0 2.666616 -0.934882 1.068268 19 6 0 -5.270399 -0.963005 0.158367 20 6 0 -4.754783 -0.437323 -2.155090 21 6 0 -3.298937 2.440011 1.411332 22 6 0 2.412614 -1.177124 2.390782 23 6 0 -5.654074 -0.794290 -1.163503 24 6 0 3.971119 -0.574309 0.481718 25 6 0 -2.987395 3.607756 -0.294728 26 6 0 5.155693 -0.667714 1.224253 27 6 0 4.030123 -0.128767 -0.844934 28 6 0 6.372316 -0.315728 0.661853 29 6 0 5.242486 0.224213 -1.418374 30 6 0 6.417054 0.132576 -0.663774 31 6 0 7.677344 0.496656 -1.253065 32 1 0 -1.521974 -1.972908 1.052891 33 1 0 -0.337299 1.141091 1.123166 34 1 0 -1.711324 0.407179 1.990204 35 1 0 -0.120406 -2.072949 -1.667326 36 1 0 -1.770859 -2.649592 -1.345234 37 1 0 -0.384179 -3.457695 -0.588946 38 1 0 -1.022315 1.238076 -1.344997 39 1 0 -2.696936 0.030353 -2.560243 40 1 0 -5.980192 -1.239392 0.927747 41 1 0 -5.097974 -0.317345 -3.175446 42 1 0 -3.666328 1.987498 2.321937 43 1 0 3.091414 -1.146320 3.230071 44 1 0 -3.109527 4.364471 -1.056199 45 1 0 5.133604 -1.029583 2.246451 46 1 0 3.112401 -0.061338 -1.417156 47 1 0 7.287295 -0.391139 1.238428 48 1 0 5.285671 0.571286 -2.444623 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.440656 0.000000 3 F 8.736123 4.679102 0.000000 4 O 4.534180 4.239699 6.295096 0.000000 5 N 4.973965 3.360605 6.046819 2.987869 0.000000 6 N 2.561325 5.338925 8.681763 3.079102 4.871712 7 N 5.886281 4.485422 6.303263 2.865095 1.348952 8 N 7.042369 4.500186 5.882694 4.818145 2.186606 9 N 9.346180 12.841931 15.735822 9.502353 11.240646 10 C 3.802987 2.864468 5.660959 1.406928 2.463495 11 C 2.835039 3.117690 6.350270 2.386742 3.818163 12 C 3.568986 2.874743 6.370273 2.405928 1.450604 13 C 4.988118 2.363907 4.129154 2.416504 2.827217 14 C 3.953938 4.147198 6.367176 2.811998 5.007620 15 C 1.745116 4.160751 7.818920 2.983007 4.306746 16 C 5.221571 1.351857 3.585097 3.725677 3.280665 17 C 6.217834 3.612166 3.610664 2.754273 3.636437 18 C 2.535402 6.256689 9.941081 4.325077 5.690278 19 C 6.532110 2.337271 2.342460 4.862366 4.316770 20 C 7.370786 4.107569 2.352032 4.143873 4.595887 21 C 5.817117 3.382306 5.776955 4.225582 1.341764 22 C 1.715684 6.006776 10.126251 5.049282 5.827841 23 C 7.476791 3.588654 1.339948 4.991889 4.853962 24 C 3.981630 7.637346 11.095534 5.128508 6.692479 25 C 7.008289 4.994219 6.175426 4.080714 2.086467 26 C 4.700072 8.728198 12.400353 6.498649 7.836056 27 C 4.972259 8.051823 11.023286 4.848788 6.780579 28 C 6.075207 10.002627 13.501925 7.427451 8.879019 29 C 6.289913 9.416367 12.243819 6.030419 7.959835 30 C 6.756829 10.310544 13.430050 7.225410 8.933110 31 C 8.190718 11.709315 14.695342 8.464025 10.194237 32 H 2.790379 2.391767 6.064472 3.303812 4.043097 33 H 3.268660 3.868032 7.411134 2.535199 2.078926 34 H 3.212478 2.281667 6.430739 3.349625 2.061106 35 H 4.398647 4.975762 6.909672 2.504747 5.189578 36 H 4.820163 3.965207 5.433699 3.114026 5.134247 37 H 3.893619 4.684435 7.064853 3.834068 5.915777 38 H 5.159895 4.537345 6.324105 0.973337 2.547248 39 H 6.417398 4.489178 4.495025 2.347186 3.912845 40 H 6.949012 2.580471 2.607907 5.832124 4.985046 41 H 8.323495 5.190468 2.589806 4.773579 5.427436 42 H 5.672899 2.962982 5.834200 4.872539 2.128780 43 H 2.452067 6.813031 11.085886 6.081370 6.625279 44 H 7.964927 5.993528 6.593768 4.684187 3.127184 45 H 4.426236 8.702379 12.637892 6.989924 8.068130 46 H 4.902427 7.426666 10.096264 3.918291 6.106836 47 H 6.777036 10.865252 14.498736 8.468172 9.793205 48 H 7.115845 9.893674 12.363053 6.196876 8.273826 6 7 8 9 10 6 N 0.000000 7 N 5.222165 0.000000 8 N 7.045434 2.254053 0.000000 9 N 7.614040 10.948233 13.037624 0.000000 10 C 3.211171 2.970050 4.411938 10.369616 0.000000 11 C 2.487609 4.469308 5.834282 10.044808 1.555687 12 C 3.585219 2.427222 3.601506 10.448571 1.547711 13 C 4.646849 3.294703 4.151209 11.794303 1.531806 14 C 2.991464 5.402002 6.896465 10.059929 2.546358 15 C 1.295877 4.945411 6.474272 8.868522 2.534084 16 C 5.513261 4.081172 4.240584 12.907212 2.561823 17 C 5.450213 3.622757 4.529288 12.158604 2.550989 18 C 1.380509 6.094818 7.847024 6.862773 4.403308 19 C 6.838961 4.972054 4.700808 14.197978 3.854756 20 C 6.787428 4.591446 4.964134 13.509643 3.842115 21 C 6.096287 2.198837 1.322343 12.504472 3.526216 22 C 2.315516 6.490869 7.942876 7.762790 4.759170 23 C 7.360806 5.159701 5.023811 14.444483 4.321016 24 C 2.460051 6.868797 8.783403 5.387891 5.523945 25 C 6.529262 1.322059 1.355390 12.099844 4.072634 26 C 3.739299 8.067805 9.894933 4.831470 6.813232 27 C 2.840587 6.688756 8.785064 4.832953 5.583536 28 C 4.877216 8.958183 10.874085 3.508884 7.918061 29 C 4.224867 7.734618 9.871462 3.509408 6.884134 30 C 5.070126 8.808449 10.862643 2.596039 7.947816 31 C 6.474220 9.967017 12.046883 1.157933 9.277723 32 H 3.328486 4.934665 5.913886 10.940372 2.141026 33 H 3.027417 2.720302 4.205269 9.475265 2.159023 34 H 3.988773 3.302257 3.914687 11.054405 2.200530 35 H 2.748233 5.334695 7.093135 9.266132 2.808907 36 H 4.030971 5.489905 6.788124 11.020495 2.767864 37 H 3.216064 6.408555 7.849259 10.085537 3.494190 38 H 3.795482 2.055780 4.154209 9.732372 1.936621 39 H 5.212397 3.581206 4.912554 11.444788 2.723619 40 H 7.581809 5.774841 5.181042 15.048136 4.715458 41 H 7.524156 5.207275 5.610403 13.910141 4.717704 42 H 6.394912 3.226222 2.154566 13.060028 3.916219 43 H 3.358237 7.321107 8.669688 7.726139 5.769655 44 H 7.263471 2.101868 2.150597 12.349474 4.910896 45 H 4.092019 8.461289 10.130304 5.636019 7.099444 46 H 2.467209 5.921800 8.080611 5.652868 4.798515 47 H 5.842340 9.916171 11.769813 3.487704 8.899981 48 H 4.860258 7.881155 10.081285 3.488091 7.217779 11 12 13 14 15 11 C 0.000000 12 C 2.543394 0.000000 13 C 2.520869 2.530363 0.000000 14 C 1.530741 3.901541 3.062201 0.000000 15 C 1.507383 2.886795 3.860663 2.489366 0.000000 16 C 3.168255 3.064636 1.393494 3.846996 4.492615 17 C 3.546597 3.661974 1.395461 3.582227 4.887801 18 C 3.670590 4.418246 5.878874 4.269224 2.216249 19 C 4.441679 4.372789 2.449509 4.860361 5.827718 20 C 4.721128 4.817432 2.436658 4.643233 6.143563 21 C 4.797859 2.528264 3.431174 6.003714 5.391093 22 C 3.914188 4.501282 6.160123 4.777143 2.434857 23 C 5.056296 5.075262 2.789211 5.165795 6.511439 24 C 4.938952 5.563780 7.017532 5.310688 3.584805 25 C 5.598202 3.473261 4.010748 6.515430 6.178961 26 C 6.158713 6.710670 8.315325 6.567645 4.720249 27 C 5.222334 5.812289 7.020944 5.361557 4.125838 28 C 7.353195 7.848664 9.419956 7.641168 5.971033 29 C 6.585553 7.093355 8.294829 6.628197 5.511513 30 C 7.535518 8.014629 9.410293 7.666521 6.300528 31 C 8.919401 9.352150 10.718731 8.978424 7.720761 32 H 1.095127 2.809141 2.640983 2.159846 2.117401 33 H 2.859076 1.092781 3.454934 4.186539 2.640139 34 H 2.721237 1.089930 2.898097 4.204008 3.028086 35 H 2.159654 4.168636 3.514236 1.090446 2.735109 36 H 2.170109 4.239961 2.693448 1.092373 3.443212 37 H 2.162448 4.697365 4.011357 1.092032 2.723080 38 H 3.226891 2.447998 2.688624 3.763439 3.749341 39 H 3.731381 3.917775 2.132991 3.571890 4.906908 40 H 5.160550 5.044327 3.426020 5.653629 6.478209 41 H 5.601748 5.737208 3.423532 5.338212 6.998020 42 H 4.941444 2.861271 3.751260 6.230914 5.524760 43 H 4.949148 5.359092 7.156576 5.826109 3.494500 44 H 6.457872 4.456315 4.798143 7.242505 7.037307 45 H 6.334251 6.883221 8.582566 6.862068 4.839549 46 H 4.576308 5.201181 6.168498 4.618874 3.724511 47 H 8.291064 8.757998 10.408381 8.610317 6.866663 48 H 7.056891 7.529362 8.545646 6.968551 6.149177 16 17 18 19 20 16 C 0.000000 17 C 2.373087 0.000000 18 C 6.631521 6.767325 0.000000 19 C 1.383832 2.789410 7.989049 0.000000 20 C 2.755843 1.392028 8.106464 2.427815 0.000000 21 C 3.399545 4.188184 6.862610 4.127602 4.808108 22 C 6.648345 7.246045 1.368299 8.003638 8.519616 23 C 2.362499 2.386245 8.615941 1.386727 1.385422 24 C 7.907599 7.745389 1.475053 9.255338 9.116627 25 C 4.531859 4.157765 7.379780 5.129255 4.790331 26 C 9.122832 9.106314 2.508230 10.484593 10.473327 27 C 8.094567 7.514546 2.483811 9.391606 8.887423 28 C 10.318201 10.100170 3.778987 11.671558 11.478776 29 C 9.417763 8.685815 3.763242 10.696557 10.046182 30 C 10.449883 9.912117 4.266757 11.767445 11.285333 31 C 11.803776 11.137760 5.704848 13.105983 12.499750 32 H 2.765235 3.841923 4.315324 3.983813 4.806269 33 H 4.122827 4.471246 3.651873 5.449177 5.722982 34 H 2.942441 4.211382 4.670916 4.230844 5.211457 35 H 4.558203 3.777762 4.067696 5.575622 4.938688 36 H 3.390385 2.954822 5.334454 4.165594 3.801816 37 H 4.579520 4.587082 4.291654 5.536885 5.538739 38 H 3.964233 2.856771 4.914652 5.015085 4.170675 39 H 3.354520 1.083656 6.547171 3.873024 2.148861 40 H 2.153663 3.872020 8.653309 1.082655 3.413037 41 H 3.838864 2.167470 8.870136 3.400136 1.083191 42 H 3.332107 4.695216 7.086478 3.994940 5.206560 43 H 7.563418 8.280960 2.213268 8.910044 9.542822 44 H 5.406234 4.677447 8.121597 5.875929 5.193424 45 H 9.246882 9.498343 2.735529 10.611682 10.839951 46 H 7.324746 6.548536 2.671916 8.577098 7.910657 47 H 11.254851 11.133981 4.655673 12.617022 12.511185 48 H 9.756666 8.769394 4.633400 10.979992 10.095140 21 22 23 24 25 21 C 0.000000 22 C 6.831164 0.000000 23 C 4.757851 8.823319 0.000000 24 C 7.924899 2.537094 9.767266 0.000000 25 C 2.090772 7.698515 5.219574 8.155578 0.000000 26 C 9.009646 3.024032 11.071064 1.401177 9.321846 27 C 8.087303 3.766331 9.712264 1.400713 7.969309 28 C 10.084094 4.405728 12.173537 2.421789 10.193771 29 C 9.266763 4.947887 10.947023 2.421644 8.968939 30 C 10.199548 5.203956 12.116969 2.791852 10.032782 31 C 11.460994 6.617896 13.394076 4.229958 11.150516 32 H 4.770737 4.231337 4.834852 5.697051 5.925145 33 H 3.246773 3.813528 6.102676 4.681508 3.888170 34 H 2.643485 4.435916 5.189862 5.960622 4.134364 35 H 6.320443 4.866922 5.701779 4.858486 6.509536 36 H 5.986463 5.798916 4.307497 6.372979 6.460490 37 H 6.876035 4.679940 5.932590 5.331872 7.535509 38 H 3.771605 5.620319 5.061289 5.617474 3.252689 39 H 4.684258 7.216520 3.372771 7.354053 4.244377 40 H 4.578317 8.519598 2.162821 9.983480 5.826330 41 H 5.646068 9.387814 2.141177 9.782092 5.306552 42 H 1.081178 6.853693 4.882394 8.263163 3.151686 43 H 7.550243 1.079872 9.793415 2.941857 8.483947 44 H 3.134985 8.548977 5.753178 8.768825 1.080451 45 H 9.156596 2.728807 11.316234 2.161695 9.690878 46 H 7.440587 4.029277 8.800718 2.146220 7.206220 47 H 10.959635 5.070326 13.168555 3.406345 11.131531 48 H 9.594583 5.890038 11.098833 3.406452 9.071153 26 27 28 29 30 26 C 0.000000 27 C 2.416383 0.000000 28 C 1.385771 2.791278 0.000000 29 C 2.790438 1.386813 2.428044 0.000000 30 C 2.407517 2.408020 1.400094 1.399082 0.000000 31 C 3.721772 3.722895 2.455601 2.455624 1.438107 32 H 6.806183 6.150478 8.075827 7.529436 8.390957 33 H 5.784026 4.955838 6.881429 6.199523 7.059145 34 H 6.992711 6.425688 8.223889 7.746441 8.555088 35 H 6.178441 4.656507 7.118169 5.839480 6.972075 36 H 7.649002 6.344781 8.705551 7.579651 8.674489 37 H 6.462343 5.534741 7.555573 6.775231 7.691061 38 H 6.957073 5.257894 7.818077 6.346734 7.551848 39 H 8.744912 6.944129 9.630836 8.023457 9.309772 40 H 11.154491 10.226548 12.389847 11.558327 12.574058 41 H 11.163234 9.422791 12.095140 10.502651 11.794354 42 H 9.278098 8.587375 10.432407 9.821714 10.678473 43 H 2.917810 4.303749 4.248523 5.302217 5.278018 44 H 9.941691 8.438508 10.712671 9.328935 10.431619 45 H 1.084585 3.403792 2.134232 3.874893 3.386334 46 H 3.394079 1.083604 3.874795 2.149140 3.394984 47 H 2.149517 3.875359 1.084118 3.408592 2.156378 48 H 3.874619 2.150693 3.408488 1.084211 2.154975 31 32 33 34 35 31 C 0.000000 32 H 9.800186 0.000000 33 H 8.384287 3.332474 0.000000 34 H 9.933473 2.564999 1.782786 0.000000 35 H 8.220668 3.061696 4.261917 4.696763 0.000000 36 H 9.958710 2.504167 4.745247 4.524659 1.777711 37 H 9.003672 2.488935 4.907378 4.832243 1.774825 38 H 8.731679 4.038558 2.563296 3.505523 3.446770 39 H 10.466701 4.295152 4.513217 4.671188 3.443790 40 H 13.939085 4.519891 6.127571 4.697153 6.462687 41 H 12.944763 5.779922 6.577927 6.219186 5.489331 42 H 11.986749 4.679054 3.638116 2.535645 6.706341 43 H 6.620320 5.167854 4.628971 5.197781 5.929496 44 H 11.461035 6.865200 4.777559 5.186107 7.123812 45 H 4.587661 6.827237 5.992026 6.998785 6.634069 46 H 4.601846 5.588619 4.449663 5.924351 3.815783 47 H 2.673547 8.952075 7.777882 9.065188 8.133014 48 H 2.673103 8.065331 6.683681 8.285685 6.068100 36 37 38 39 40 36 H 0.000000 37 H 1.774228 0.000000 38 H 3.959076 4.798864 0.000000 39 H 3.084796 4.626158 2.395783 0.000000 40 H 4.987344 6.207784 5.990306 4.955613 0.000000 41 H 4.456315 6.226688 4.730843 2.502869 4.297054 42 H 6.208346 6.992558 4.582450 5.348441 4.208391 43 H 6.843606 5.657481 6.598437 8.271475 9.359669 44 H 7.146514 8.296514 3.770173 4.606188 6.601518 45 H 7.949606 6.661917 7.479045 9.249061 11.193725 46 H 5.527247 4.944416 4.334692 5.921440 9.463701 47 H 9.686386 8.461359 8.853138 10.690764 13.298206 48 H 7.834368 7.198850 6.437738 8.001749 11.898366 41 42 43 44 45 41 H 0.000000 42 H 6.130509 0.000000 43 H 10.429954 7.504172 0.000000 44 H 5.510402 4.167953 9.337698 0.000000 45 H 11.601269 9.303079 2.269731 10.390021 0.000000 46 H 8.400439 8.008103 4.772248 7.643982 4.294738 47 H 13.148484 11.261162 4.705567 11.660834 2.462134 48 H 10.447193 10.240315 6.321953 9.316401 4.959040 46 47 48 46 H 0.000000 47 H 4.958895 0.000000 48 H 2.485761 4.300887 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2893851 0.0618056 0.0598614 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3108.1296845312 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : TetraHydroFuran, Eps= 7.425700 Eps(inf)= 1.974025 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-44069.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= 41270043. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 1149. Iteration 1 A*A^-1 deviation from orthogonality is 2.23D-15 for 3432 3137. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 202. Iteration 1 A^-1*A deviation from orthogonality is 2.87D-15 for 3355 2947. Error on total polarization charges = 0.00945 SCF Done: E(RM062X) = -1794.88001253 A.U. after 3 cycles NFock= 3 Conv=0.73D-08 -V/T= 2.0070 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000547 -0.000003175 -0.000001900 2 9 0.000000335 -0.000002418 -0.000000456 3 9 -0.000000228 0.000001259 0.000000036 4 8 -0.000000239 0.000001427 0.000000616 5 7 -0.000000061 -0.000001233 0.000002901 6 7 0.000000136 -0.000000205 -0.000001362 7 7 -0.000000327 0.000000159 0.000003968 8 7 -0.000000119 -0.000001107 0.000005049 9 7 -0.000000387 0.000002730 -0.000000347 10 6 -0.000000043 0.000000011 0.000000170 11 6 0.000000132 -0.000000405 -0.000001624 12 6 0.000000121 -0.000001357 0.000001367 13 6 -0.000000152 0.000000303 0.000000150 14 6 0.000000029 0.000001014 -0.000002806 15 6 0.000000234 -0.000001081 -0.000001672 16 6 0.000000247 -0.000000857 -0.000000228 17 6 -0.000000248 0.000001917 0.000000456 18 6 0.000000314 -0.000001098 -0.000001424 19 6 0.000000109 -0.000000618 -0.000000175 20 6 -0.000000285 0.000002263 0.000000322 21 6 0.000000203 -0.000002019 0.000003540 22 6 0.000000493 -0.000002759 -0.000001813 23 6 -0.000000147 0.000000959 0.000000131 24 6 0.000000075 -0.000000319 -0.000001266 25 6 -0.000000385 0.000000096 0.000004943 26 6 0.000000192 -0.000001066 -0.000001573 27 6 -0.000000133 0.000001248 -0.000000679 28 6 0.000000105 -0.000000322 -0.000001191 29 6 -0.000000376 0.000002035 -0.000000556 30 6 -0.000000209 0.000001242 -0.000000748 31 6 -0.000000022 0.000002193 -0.000000661 32 1 0.000000329 -0.000001425 -0.000002052 33 1 0.000000091 -0.000001427 0.000001590 34 1 0.000000291 -0.000002587 0.000000866 35 1 -0.000000117 0.000002011 -0.000002411 36 1 -0.000000022 0.000001486 -0.000002834 37 1 0.000000169 0.000000664 -0.000004063 38 1 -0.000000311 0.000001548 0.000001773 39 1 -0.000000436 0.000002907 0.000000599 40 1 0.000000244 -0.000001618 -0.000000400 41 1 -0.000000517 0.000003477 0.000000557 42 1 0.000000214 -0.000003157 0.000003163 43 1 0.000000614 -0.000003738 -0.000001809 44 1 -0.000000528 0.000001053 0.000005971 45 1 0.000000453 -0.000002314 -0.000001963 46 1 -0.000000203 0.000001895 -0.000000499 47 1 0.000000247 -0.000000914 -0.000001556 48 1 -0.000000426 0.000003323 -0.000000102 ------------------------------------------------------------------- Cartesian Forces: Max 0.000005971 RMS 0.000001630 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 0.000000096 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 44 DE= 6.91D-11 DEPred=-1.91D-12 R=-3.62D+01 Trust test=-3.62D+01 RLast= 3.81D-05 DXMaxT set to 5.00D-02 ITU= -1 -1 0 0 -1 0 -1 -1 0 0 -1 0 0 -1 -1 -1 0 -1 0 0 ITU= -1 -1 0 -1 -1 0 0 0 0 0 -1 0 0 0 0 0 -1 1 1 0 ITU= 1 0 0 0 Eigenvalues --- 0.00077 0.00296 0.00422 0.00513 0.00550 Eigenvalues --- 0.00861 0.00926 0.01268 0.01480 0.01506 Eigenvalues --- 0.01572 0.01814 0.01947 0.02088 0.02104 Eigenvalues --- 0.02147 0.02156 0.02185 0.02190 0.02190 Eigenvalues --- 0.02200 0.02208 0.02213 0.02237 0.02249 Eigenvalues --- 0.02263 0.02273 0.02282 0.02310 0.02491 Eigenvalues --- 0.02505 0.02613 0.02798 0.02973 0.04039 Eigenvalues --- 0.04875 0.05151 0.05261 0.05633 0.05641 Eigenvalues --- 0.05721 0.05828 0.06650 0.06796 0.07065 Eigenvalues --- 0.07788 0.08396 0.08419 0.09247 0.12489 Eigenvalues --- 0.14411 0.15010 0.15872 0.15939 0.15978 Eigenvalues --- 0.15999 0.16001 0.16004 0.16005 0.16007 Eigenvalues --- 0.16019 0.16072 0.16099 0.16296 0.17299 Eigenvalues --- 0.17568 0.19632 0.20455 0.21125 0.22018 Eigenvalues --- 0.22493 0.22739 0.23424 0.23957 0.24107 Eigenvalues --- 0.24350 0.24509 0.24894 0.24997 0.25040 Eigenvalues --- 0.25316 0.25500 0.25974 0.26943 0.27527 Eigenvalues --- 0.28319 0.29110 0.29596 0.30598 0.31511 Eigenvalues --- 0.32682 0.33467 0.33873 0.34133 0.34511 Eigenvalues --- 0.34567 0.34578 0.34650 0.34943 0.35154 Eigenvalues --- 0.35470 0.35484 0.35521 0.35595 0.35631 Eigenvalues --- 0.35659 0.35740 0.35930 0.36098 0.36319 Eigenvalues --- 0.37111 0.39655 0.40423 0.42054 0.42504 Eigenvalues --- 0.42986 0.43387 0.44428 0.45967 0.46272 Eigenvalues --- 0.46727 0.46867 0.47326 0.47515 0.47711 Eigenvalues --- 0.48150 0.49377 0.49564 0.50532 0.52515 Eigenvalues --- 0.53137 0.53267 0.54858 0.56816 0.60783 Eigenvalues --- 0.64212 0.65854 1.29359 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 44 43 42 41 40 39 38 37 36 35 RFO step: Lambda=-2.28660063D-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: 0.10009 0.89991 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00001055 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29779 -0.00000 -0.00000 0.00000 0.00000 3.29779 R2 3.24217 0.00000 -0.00000 -0.00000 -0.00000 3.24217 R3 2.55464 -0.00000 -0.00000 0.00000 -0.00000 2.55464 R4 2.53213 0.00000 0.00000 -0.00000 0.00000 2.53213 R5 2.65871 0.00000 0.00000 -0.00000 -0.00000 2.65871 R6 1.83934 0.00000 0.00000 -0.00000 0.00000 1.83934 R7 2.54915 -0.00000 -0.00000 0.00000 -0.00000 2.54915 R8 2.74124 -0.00000 -0.00000 0.00000 0.00000 2.74124 R9 2.53557 -0.00000 -0.00000 0.00000 -0.00000 2.53557 R10 2.44885 0.00000 -0.00000 -0.00000 -0.00000 2.44885 R11 2.60878 -0.00000 0.00000 0.00000 0.00000 2.60878 R12 2.49833 0.00000 0.00000 -0.00000 -0.00000 2.49833 R13 2.49887 0.00000 0.00000 -0.00000 0.00000 2.49887 R14 2.56132 -0.00000 -0.00000 0.00000 -0.00000 2.56132 R15 2.18818 -0.00000 0.00000 -0.00000 -0.00000 2.18818 R16 2.93982 -0.00000 0.00000 -0.00000 0.00000 2.93982 R17 2.92475 0.00000 -0.00000 -0.00000 -0.00000 2.92475 R18 2.89469 -0.00000 -0.00000 0.00000 0.00000 2.89469 R19 2.89268 0.00000 0.00000 -0.00000 0.00000 2.89268 R20 2.84854 0.00000 0.00000 -0.00000 -0.00000 2.84854 R21 2.06949 -0.00000 -0.00000 0.00000 0.00000 2.06949 R22 2.06506 -0.00000 -0.00000 0.00000 0.00000 2.06506 R23 2.05967 -0.00000 -0.00000 0.00000 0.00000 2.05967 R24 2.63332 -0.00000 -0.00000 0.00000 -0.00000 2.63332 R25 2.63704 -0.00000 -0.00000 0.00000 0.00000 2.63704 R26 2.06065 0.00000 0.00000 -0.00000 0.00000 2.06065 R27 2.06429 0.00000 -0.00000 0.00000 0.00000 2.06429 R28 2.06364 -0.00000 0.00000 -0.00000 0.00000 2.06364 R29 2.61506 0.00000 0.00000 0.00000 0.00000 2.61506 R30 2.63055 0.00000 0.00000 -0.00000 -0.00000 2.63055 R31 2.04781 -0.00000 -0.00000 0.00000 0.00000 2.04781 R32 2.58571 -0.00000 -0.00000 0.00000 0.00000 2.58571 R33 2.78745 -0.00000 -0.00000 0.00000 0.00000 2.78745 R34 2.62054 0.00000 0.00000 -0.00000 -0.00000 2.62053 R35 2.04592 0.00000 0.00000 -0.00000 -0.00000 2.04592 R36 2.61807 0.00000 0.00000 -0.00000 0.00000 2.61807 R37 2.04693 0.00000 0.00000 -0.00000 0.00000 2.04693 R38 2.04313 0.00000 0.00000 -0.00000 -0.00000 2.04313 R39 2.04066 -0.00000 -0.00000 0.00000 -0.00000 2.04066 R40 2.64784 -0.00000 0.00000 -0.00000 0.00000 2.64784 R41 2.64696 -0.00000 -0.00000 0.00000 0.00000 2.64696 R42 2.04176 0.00000 0.00000 -0.00000 -0.00000 2.04176 R43 2.61873 0.00000 -0.00000 -0.00000 -0.00000 2.61873 R44 2.04957 0.00000 0.00000 -0.00000 -0.00000 2.04957 R45 2.62070 -0.00000 -0.00000 0.00000 0.00000 2.62070 R46 2.04771 -0.00000 -0.00000 0.00000 -0.00000 2.04771 R47 2.64579 0.00000 -0.00000 0.00000 0.00000 2.64579 R48 2.04869 0.00000 -0.00000 0.00000 -0.00000 2.04869 R49 2.64388 0.00000 -0.00000 0.00000 -0.00000 2.64388 R50 2.04886 0.00000 -0.00000 0.00000 0.00000 2.04886 R51 2.71763 0.00000 -0.00000 0.00000 0.00000 2.71763 A1 1.56070 -0.00000 0.00000 -0.00000 -0.00000 1.56070 A2 1.87626 0.00000 0.00000 -0.00000 -0.00000 1.87626 A3 2.09755 0.00000 0.00000 0.00000 0.00000 2.09755 A4 1.91305 -0.00000 -0.00000 0.00000 0.00000 1.91305 A5 2.26402 -0.00000 0.00000 -0.00000 0.00000 2.26402 A6 1.95065 0.00000 0.00000 -0.00000 0.00000 1.95065 A7 1.79294 0.00000 0.00000 -0.00000 0.00000 1.79294 A8 1.79177 -0.00000 -0.00000 0.00000 -0.00000 1.79177 A9 1.87158 0.00000 -0.00000 0.00000 0.00000 1.87158 A10 1.90138 0.00000 0.00000 0.00000 0.00000 1.90138 A11 1.92961 -0.00000 -0.00000 0.00000 0.00000 1.92961 A12 1.92125 -0.00000 -0.00000 -0.00000 -0.00000 1.92125 A13 1.91053 0.00000 -0.00000 0.00000 -0.00000 1.91053 A14 1.92867 0.00000 0.00000 -0.00000 0.00000 1.92867 A15 1.94042 0.00000 0.00000 0.00000 0.00000 1.94042 A16 1.94841 -0.00000 0.00000 -0.00000 -0.00000 1.94841 A17 1.85779 -0.00000 -0.00000 -0.00000 -0.00000 1.85779 A18 1.92060 0.00000 0.00000 0.00000 0.00000 1.92060 A19 1.91218 -0.00000 -0.00000 0.00000 0.00000 1.91218 A20 1.88230 0.00000 -0.00000 0.00000 -0.00000 1.88230 A21 1.92779 0.00000 0.00000 -0.00000 0.00000 1.92779 A22 1.89952 -0.00000 0.00000 -0.00000 0.00000 1.89952 A23 1.87792 -0.00000 -0.00000 -0.00000 -0.00000 1.87792 A24 1.89321 -0.00000 0.00000 0.00000 0.00000 1.89321 A25 1.95321 -0.00000 -0.00000 0.00000 -0.00000 1.95321 A26 1.91160 0.00000 -0.00000 0.00000 -0.00000 1.91160 A27 2.13273 0.00000 -0.00000 0.00000 0.00000 2.13273 A28 2.11511 -0.00000 -0.00000 0.00000 -0.00000 2.11511 A29 2.03535 0.00000 0.00000 -0.00000 0.00000 2.03535 A30 1.91670 -0.00000 0.00000 -0.00000 0.00000 1.91670 A31 1.92914 0.00000 -0.00000 0.00000 0.00000 1.92914 A32 1.91892 0.00000 0.00000 -0.00000 0.00000 1.91892 A33 1.90342 -0.00000 -0.00000 0.00000 -0.00000 1.90342 A34 1.89931 -0.00000 -0.00000 -0.00000 -0.00000 1.89931 A35 1.89591 -0.00000 -0.00000 -0.00000 -0.00000 1.89591 A36 1.98871 -0.00000 -0.00000 0.00000 -0.00000 1.98871 A37 2.11410 -0.00000 -0.00000 -0.00000 -0.00000 2.11410 A38 2.18037 0.00000 0.00000 -0.00000 0.00000 2.18037 A39 2.07456 0.00000 0.00000 0.00000 0.00000 2.07456 A40 2.04856 -0.00000 -0.00000 0.00000 -0.00000 2.04856 A41 2.16003 0.00000 0.00000 -0.00000 -0.00000 2.16003 A42 2.12733 0.00000 0.00000 -0.00000 0.00000 2.12733 A43 2.06255 -0.00000 0.00000 -0.00000 -0.00000 2.06255 A44 2.09328 -0.00000 -0.00000 0.00000 -0.00000 2.09328 A45 2.00332 -0.00000 -0.00000 0.00000 -0.00000 2.00332 A46 2.07576 0.00000 -0.00000 0.00000 -0.00000 2.07576 A47 2.20407 -0.00000 0.00000 -0.00000 0.00000 2.20407 A48 2.04232 0.00000 -0.00000 0.00000 0.00000 2.04232 A49 2.11491 -0.00000 0.00000 -0.00000 -0.00000 2.11491 A50 2.12595 0.00000 -0.00000 0.00000 0.00000 2.12595 A51 2.06721 -0.00000 -0.00000 0.00000 -0.00000 2.06721 A52 2.12494 0.00000 0.00000 -0.00000 0.00000 2.12494 A53 2.09104 0.00000 -0.00000 -0.00000 -0.00000 2.09104 A54 1.92546 0.00000 0.00000 -0.00000 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-3.13882 D115 3.14000 -0.00000 -0.00000 0.00000 -0.00000 3.14000 D116 0.00003 0.00000 -0.00000 -0.00000 -0.00000 0.00003 D117 -0.00112 0.00000 0.00000 0.00000 0.00000 -0.00112 D118 -3.13950 0.00000 -0.00000 0.00000 -0.00000 -3.13950 D119 3.13380 0.00000 0.00000 0.00000 0.00000 3.13380 D120 -0.00457 0.00000 0.00000 0.00000 0.00000 -0.00457 D121 0.00277 0.00000 0.00000 -0.00000 -0.00000 0.00277 D122 3.14114 0.00000 0.00000 -0.00000 0.00000 3.14114 D123 -3.14044 0.00000 -0.00000 0.00000 -0.00000 -3.14044 D124 -0.00207 0.00000 0.00000 -0.00000 0.00000 -0.00206 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000069 0.000006 NO RMS Displacement 0.000011 0.000004 NO Predicted change in Energy=-2.835156D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.754067 -1.556158 2.612429 2 9 0 -3.553496 -0.916301 1.743576 3 9 0 -6.941341 -0.984609 -1.483161 4 8 0 -0.784394 0.301688 -1.226883 5 7 0 -2.197467 2.004090 0.781204 6 7 0 1.567655 -1.039562 0.239332 7 7 0 -1.989655 2.741067 -0.329360 8 7 0 -3.821801 3.467817 0.764180 9 7 0 8.692210 0.789812 -1.727319 10 6 0 -1.505906 -0.181838 -0.120055 11 6 0 -0.868395 -1.541088 0.287599 12 6 0 -1.382545 0.832748 1.042187 13 6 0 -2.976641 -0.398241 -0.489563 14 6 0 -0.781966 -2.492244 -0.908647 15 6 0 0.496941 -1.353665 0.898278 16 6 0 -3.934256 -0.760055 0.455894 17 6 0 -3.422265 -0.242409 -1.802745 18 6 0 2.666615 -0.934882 1.068267 19 6 0 -5.270399 -0.963006 0.158364 20 6 0 -4.754783 -0.437320 -2.155092 21 6 0 -3.298935 2.440011 1.411340 22 6 0 2.412614 -1.177124 2.390781 23 6 0 -5.654073 -0.794289 -1.163506 24 6 0 3.971119 -0.574310 0.481717 25 6 0 -2.987396 3.607758 -0.294718 26 6 0 5.155691 -0.667695 1.224259 27 6 0 4.030126 -0.128786 -0.844942 28 6 0 6.372314 -0.315711 0.661858 29 6 0 5.242489 0.224192 -1.418381 30 6 0 6.417054 0.132573 -0.663775 31 6 0 7.677345 0.496653 -1.253067 32 1 0 -1.521974 -1.972910 1.052888 33 1 0 -0.337300 1.141089 1.123169 34 1 0 -1.711326 0.407174 1.990205 35 1 0 -0.120406 -2.072945 -1.667329 36 1 0 -1.770858 -2.649590 -1.345239 37 1 0 -0.384178 -3.457693 -0.588952 38 1 0 -1.022316 1.238079 -1.344995 39 1 0 -2.696935 0.030357 -2.560244 40 1 0 -5.980192 -1.239394 0.927743 41 1 0 -5.097973 -0.317340 -3.175448 42 1 0 -3.666325 1.987496 2.321946 43 1 0 3.091413 -1.146322 3.230070 44 1 0 -3.109529 4.364475 -1.056188 45 1 0 5.133600 -1.029548 2.246462 46 1 0 3.112406 -0.061372 -1.417168 47 1 0 7.287291 -0.391106 1.238439 48 1 0 5.285677 0.571250 -2.444636 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.440655 0.000000 3 F 8.736123 4.679102 0.000000 4 O 4.534179 4.239699 6.295096 0.000000 5 N 4.973963 3.360604 6.046819 2.987869 0.000000 6 N 2.561325 5.338925 8.681763 3.079103 4.871713 7 N 5.886279 4.485421 6.303262 2.865095 1.348952 8 N 7.042366 4.500188 5.882702 4.818147 2.186606 9 N 9.346181 12.841933 15.735822 9.502354 11.240650 10 C 3.802986 2.864468 5.660959 1.406928 2.463495 11 C 2.835039 3.117690 6.350270 2.386742 3.818163 12 C 3.568984 2.874742 6.370273 2.405928 1.450604 13 C 4.988117 2.363907 4.129154 2.416504 2.827218 14 C 3.953939 4.147198 6.367176 2.811999 5.007620 15 C 1.745116 4.160752 7.818920 2.983007 4.306746 16 C 5.221571 1.351857 3.585097 3.725677 3.280665 17 C 6.217833 3.612166 3.610664 2.754273 3.636438 18 C 2.535402 6.256690 9.941081 4.325077 5.690278 19 C 6.532109 2.337271 2.342460 4.862366 4.316770 20 C 7.370786 4.107569 2.352032 4.143873 4.595888 21 C 5.817113 3.382308 5.776961 4.225584 1.341764 22 C 1.715684 6.006776 10.126251 5.049281 5.827839 23 C 7.476790 3.588654 1.339948 4.991889 4.853963 24 C 3.981631 7.637347 11.095535 5.128508 6.692480 25 C 7.008286 4.994219 6.175429 4.080716 2.086467 26 C 4.700072 8.728197 12.400352 6.498647 7.836049 27 C 4.972259 8.051827 11.023287 4.848793 6.780592 28 C 6.075207 10.002626 13.501924 7.427449 8.879013 29 C 6.289913 9.416371 12.243820 6.030423 7.959847 30 C 6.756830 10.310545 13.430050 7.225411 8.933114 31 C 8.190718 11.709316 14.695342 8.464026 10.194240 32 H 2.790379 2.391768 6.064472 3.303812 4.043097 33 H 3.268657 3.868032 7.411134 2.535199 2.078926 34 H 3.212475 2.281667 6.430739 3.349625 2.061106 35 H 4.398648 4.975762 6.909671 2.504747 5.189578 36 H 4.820164 3.965206 5.433698 3.114027 5.134247 37 H 3.893620 4.684435 7.064853 3.834068 5.915778 38 H 5.159894 4.537345 6.324104 0.973337 2.547249 39 H 6.417397 4.489178 4.495025 2.347186 3.912846 40 H 6.949011 2.580471 2.607907 5.832124 4.985045 41 H 8.323495 5.190468 2.589806 4.773579 5.427437 42 H 5.672895 2.962985 5.834208 4.872541 2.128780 43 H 2.452067 6.813030 11.085886 6.081369 6.625277 44 H 7.964924 5.993528 6.593770 4.684189 3.127184 45 H 4.426235 8.702376 12.637892 6.989920 8.068115 46 H 4.902428 7.426672 10.096265 3.918300 6.106859 47 H 6.777036 10.865250 14.498736 8.468169 9.793195 48 H 7.115845 9.893679 12.363054 6.196882 8.273845 6 7 8 9 10 6 N 0.000000 7 N 5.222166 0.000000 8 N 7.045436 2.254053 0.000000 9 N 7.614040 10.948239 13.037628 0.000000 10 C 3.211172 2.970049 4.411941 10.369617 0.000000 11 C 2.487609 4.469308 5.834284 10.044808 1.555687 12 C 3.585220 2.427222 3.601506 10.448574 1.547711 13 C 4.646849 3.294702 4.151214 11.794304 1.531806 14 C 2.991464 5.402002 6.896468 10.059927 2.546358 15 C 1.295877 4.945411 6.474273 8.868522 2.534084 16 C 5.513261 4.081170 4.240588 12.907213 2.561823 17 C 5.450214 3.622756 4.529295 12.158605 2.550989 18 C 1.380509 6.094819 7.847023 6.862773 4.403308 19 C 6.838961 4.972053 4.700813 14.197979 3.854756 20 C 6.787428 4.591445 4.964142 13.509643 3.842115 21 C 6.096288 2.198837 1.322343 12.504475 3.526218 22 C 2.315516 6.490867 7.942873 7.762790 4.759169 23 C 7.360806 5.159700 5.023818 14.444484 4.321016 24 C 2.460051 6.868799 8.783403 5.387891 5.523945 25 C 6.529263 1.322059 1.355390 12.099849 4.072635 26 C 3.739300 8.067798 9.894922 4.831470 6.813230 27 C 2.840585 6.688770 8.785077 4.832953 5.583540 28 C 4.877217 8.958177 10.874076 3.508884 7.918059 29 C 4.224866 7.734633 9.871476 3.509408 6.884137 30 C 5.070126 8.808453 10.862645 2.596039 7.947817 31 C 6.474220 9.967022 12.046886 1.157933 9.277724 32 H 3.328485 4.934664 5.913887 10.940371 2.141026 33 H 3.027418 2.720303 4.205268 9.475269 2.159024 34 H 3.988774 3.302257 3.914687 11.054408 2.200529 35 H 2.748233 5.334695 7.093138 9.266130 2.808907 36 H 4.030970 5.489905 6.788128 11.020493 2.767865 37 H 3.216063 6.408555 7.849262 10.085534 3.494190 38 H 3.795483 2.055780 4.154211 9.732375 1.936621 39 H 5.212397 3.581206 4.912560 11.444787 2.723619 40 H 7.581810 5.774839 5.181047 15.048137 4.715458 41 H 7.524156 5.207275 5.610411 13.910140 4.717704 42 H 6.394913 3.226222 2.154566 13.060030 3.916221 43 H 3.358237 7.321106 8.669684 7.726141 5.769654 44 H 7.263473 2.101868 2.150597 12.349480 4.910897 45 H 4.092021 8.461274 10.130284 5.636019 7.099441 46 H 2.467206 5.921826 8.080636 5.652868 4.798523 47 H 5.842341 9.916160 11.769797 3.487704 8.899978 48 H 4.860256 7.881177 10.081307 3.488091 7.217785 11 12 13 14 15 11 C 0.000000 12 C 2.543394 0.000000 13 C 2.520869 2.530363 0.000000 14 C 1.530741 3.901541 3.062201 0.000000 15 C 1.507383 2.886794 3.860663 2.489367 0.000000 16 C 3.168255 3.064635 1.393493 3.846996 4.492615 17 C 3.546597 3.661974 1.395461 3.582226 4.887801 18 C 3.670590 4.418246 5.878874 4.269225 2.216249 19 C 4.441679 4.372789 2.449509 4.860361 5.827718 20 C 4.721128 4.817432 2.436658 4.643232 6.143563 21 C 4.797861 2.528264 3.431178 6.003716 5.391093 22 C 3.914188 4.501280 6.160122 4.777144 2.434857 23 C 5.056296 5.075262 2.789211 5.165794 6.511439 24 C 4.938952 5.563781 7.017532 5.310688 3.584805 25 C 5.598203 3.473261 4.010749 6.515431 6.178961 26 C 6.158714 6.710664 8.315324 6.567650 4.720250 27 C 5.222332 5.812299 7.020946 5.361550 4.125838 28 C 7.353196 7.848659 9.419955 7.641172 5.971034 29 C 6.585551 7.093364 8.294832 6.628191 5.511512 30 C 7.535518 8.014631 9.410294 7.666520 6.300528 31 C 8.919401 9.352153 10.718731 8.978423 7.720761 32 H 1.095127 2.809140 2.640983 2.159846 2.117401 33 H 2.859076 1.092781 3.454934 4.186539 2.640139 34 H 2.721236 1.089930 2.898097 4.204007 3.028086 35 H 2.159654 4.168636 3.514235 1.090446 2.735110 36 H 2.170109 4.239961 2.693448 1.092373 3.443212 37 H 2.162448 4.697365 4.011358 1.092032 2.723079 38 H 3.226891 2.447999 2.688624 3.763440 3.749341 39 H 3.731381 3.917775 2.132991 3.571889 4.906907 40 H 5.160550 5.044326 3.426020 5.653628 6.478209 41 H 5.601748 5.737208 3.423532 5.338212 6.998020 42 H 4.941446 2.861272 3.751265 6.230917 5.524760 43 H 4.949148 5.359091 7.156576 5.826109 3.494499 44 H 6.457873 4.456315 4.798145 7.242507 7.037307 45 H 6.334254 6.883210 8.582563 6.862078 4.839551 46 H 4.576305 5.201199 6.168503 4.618860 3.724509 47 H 8.291066 8.757991 10.408379 8.610323 6.866664 48 H 7.056889 7.529376 8.545649 6.968540 6.149175 16 17 18 19 20 16 C 0.000000 17 C 2.373087 0.000000 18 C 6.631521 6.767325 0.000000 19 C 1.383832 2.789410 7.989049 0.000000 20 C 2.755843 1.392028 8.106464 2.427815 0.000000 21 C 3.399549 4.188189 6.862609 4.127607 4.808114 22 C 6.648345 7.246044 1.368299 8.003637 8.519615 23 C 2.362499 2.386245 8.615941 1.386727 1.385422 24 C 7.907599 7.745389 1.475053 9.255339 9.116627 25 C 4.531860 4.157769 7.379780 5.129256 4.790334 26 C 9.122831 9.106313 2.508230 10.484592 10.473326 27 C 8.094570 7.514548 2.483811 9.391608 8.887424 28 C 10.318200 10.100169 3.778987 11.671558 11.478775 29 C 9.417765 8.685817 3.763243 10.696559 10.046182 30 C 10.449884 9.912117 4.266758 11.767445 11.285333 31 C 11.803777 11.137760 5.704848 13.105984 12.499750 32 H 2.765235 3.841923 4.315324 3.983813 4.806269 33 H 4.122827 4.471247 3.651873 5.449177 5.722982 34 H 2.942440 4.211382 4.670916 4.230844 5.211457 35 H 4.558203 3.777761 4.067697 5.575621 4.938687 36 H 3.390385 2.954822 5.334455 4.165594 3.801816 37 H 4.579521 4.587082 4.291654 5.536885 5.538739 38 H 3.964232 2.856770 4.914652 5.015085 4.170675 39 H 3.354520 1.083656 6.547171 3.873024 2.148861 40 H 2.153663 3.872020 8.653309 1.082655 3.413037 41 H 3.838864 2.167470 8.870136 3.400136 1.083191 42 H 3.332113 4.695222 7.086476 3.994947 5.206567 43 H 7.563417 8.280959 2.213268 8.910044 9.542821 44 H 5.406235 4.677449 8.121597 5.875930 5.193427 45 H 9.246879 9.498341 2.735529 10.611681 10.839950 46 H 7.324751 6.548540 2.671916 8.577101 7.910659 47 H 11.254849 11.133979 4.655673 12.617020 12.511184 48 H 9.756670 8.769396 4.633400 10.979995 10.095141 21 22 23 24 25 21 C 0.000000 22 C 6.831161 0.000000 23 C 4.757857 8.823319 0.000000 24 C 7.924898 2.537095 9.767266 0.000000 25 C 2.090772 7.698513 5.219577 8.155579 0.000000 26 C 9.009636 3.024031 11.071063 1.401177 9.321837 27 C 8.087315 3.766332 9.712265 1.400713 7.969324 28 C 10.084086 4.405728 12.173536 2.421789 10.193764 29 C 9.266774 4.947888 10.947024 2.421644 8.968954 30 C 10.199550 5.203957 12.116969 2.791852 10.032786 31 C 11.460996 6.617897 13.394076 4.229958 11.150520 32 H 4.770738 4.231337 4.834852 5.697051 5.925146 33 H 3.246771 3.813525 6.102676 4.681509 3.888170 34 H 2.643485 4.435914 5.189862 5.960623 4.134364 35 H 6.320445 4.866923 5.701778 4.858486 6.509538 36 H 5.986466 5.798917 4.307496 6.372979 6.460492 37 H 6.876037 4.679941 5.932590 5.331871 7.535510 38 H 3.771607 5.620318 5.061288 5.617475 3.252691 39 H 4.684262 7.216519 3.372771 7.354053 4.244381 40 H 4.578321 8.519598 2.162821 9.983480 5.826331 41 H 5.646074 9.387814 2.141177 9.782092 5.306556 42 H 1.081178 6.853689 4.882402 8.263162 3.151686 43 H 7.550239 1.079872 9.793415 2.941857 8.483945 44 H 3.134985 8.548975 5.753180 8.768827 1.080450 45 H 9.156578 2.728805 11.316233 2.161695 9.690860 46 H 7.440610 4.029279 8.800720 2.146220 7.206246 47 H 10.959622 5.070325 13.168554 3.406345 11.131517 48 H 9.594602 5.890039 11.098834 3.406452 9.071177 26 27 28 29 30 26 C 0.000000 27 C 2.416383 0.000000 28 C 1.385771 2.791278 0.000000 29 C 2.790438 1.386813 2.428044 0.000000 30 C 2.407517 2.408020 1.400094 1.399082 0.000000 31 C 3.721772 3.722895 2.455601 2.455624 1.438107 32 H 6.806185 6.150476 8.075828 7.529434 8.390957 33 H 5.784018 4.955850 6.881424 6.199534 7.059149 34 H 6.992705 6.425696 8.223886 7.746449 8.555091 35 H 6.178446 4.656499 7.118174 5.839473 6.972074 36 H 7.649007 6.344775 8.705555 7.579644 8.674488 37 H 6.462350 5.534730 7.555579 6.775221 7.691058 38 H 6.957069 5.257903 7.818074 6.346742 7.551850 39 H 8.744911 6.944130 9.630835 8.023458 9.309772 40 H 11.154490 10.226550 12.389847 11.558329 12.574059 41 H 11.163233 9.422791 12.095140 10.502651 11.794354 42 H 9.278088 8.587385 10.432398 9.821724 10.678474 43 H 2.917809 4.303752 4.248522 5.302220 5.278020 44 H 9.941681 8.438524 10.712664 9.328951 10.431623 45 H 1.084585 3.403792 2.134232 3.874893 3.386334 46 H 3.394079 1.083604 3.874795 2.149140 3.394984 47 H 2.149517 3.875359 1.084118 3.408592 2.156378 48 H 3.874619 2.150693 3.408487 1.084211 2.154975 31 32 33 34 35 31 C 0.000000 32 H 9.800185 0.000000 33 H 8.384291 3.332473 0.000000 34 H 9.933476 2.564999 1.782786 0.000000 35 H 8.220667 3.061696 4.261918 4.696762 0.000000 36 H 9.958709 2.504167 4.745248 4.524659 1.777711 37 H 9.003669 2.488935 4.907378 4.832243 1.774825 38 H 8.731682 4.038558 2.563297 3.505524 3.446770 39 H 10.466701 4.295152 4.513218 4.671188 3.443789 40 H 13.939086 4.519891 6.127571 4.697152 6.462686 41 H 12.944763 5.779922 6.577928 6.219186 5.489330 42 H 11.986750 4.679056 3.638115 2.535644 6.706344 43 H 6.620322 5.167853 4.628969 5.197780 5.929497 44 H 11.461041 6.865200 4.777559 5.186107 7.123814 45 H 4.587660 6.827241 5.992011 6.998775 6.634080 46 H 4.601846 5.588616 4.449685 5.924366 3.815767 47 H 2.673548 8.952077 7.777872 9.065181 8.133022 48 H 2.673103 8.065329 6.683698 8.285697 6.068088 36 37 38 39 40 36 H 0.000000 37 H 1.774228 0.000000 38 H 3.959076 4.798865 0.000000 39 H 3.084797 4.626157 2.395782 0.000000 40 H 4.987343 6.207785 5.990305 4.955613 0.000000 41 H 4.456315 6.226688 4.730842 2.502869 4.297054 42 H 6.208350 6.992561 4.582452 5.348447 4.208397 43 H 6.843607 5.657482 6.598436 8.271474 9.359669 44 H 7.146516 8.296515 3.770175 4.606191 6.601518 45 H 7.949616 6.661932 7.479037 9.249059 11.193723 46 H 5.527234 4.944395 4.334710 5.921443 9.463704 47 H 9.686393 8.461368 8.853132 10.690762 13.298205 48 H 7.834358 7.198833 6.437752 8.001751 11.898369 41 42 43 44 45 41 H 0.000000 42 H 6.130516 0.000000 43 H 10.429953 7.504167 0.000000 44 H 5.510406 4.167953 9.337696 0.000000 45 H 11.601269 9.303061 2.269725 10.390002 0.000000 46 H 8.400440 8.008123 4.772251 7.644011 4.294738 47 H 13.148483 11.261148 4.705565 11.660820 2.462134 48 H 10.447194 10.240332 6.321957 9.316427 4.959040 46 47 48 46 H 0.000000 47 H 4.958895 0.000000 48 H 2.485761 4.300887 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2893849 0.0618056 0.0598614 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3108.1295205510 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : TetraHydroFuran, Eps= 7.425700 Eps(inf)= 1.974025 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-44069.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= 41270043. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 597. Iteration 1 A*A^-1 deviation from orthogonality is 2.66D-15 for 3678 241. Iteration 1 A^-1*A deviation from unit magnitude is 3.66D-15 for 3510. Iteration 1 A^-1*A deviation from orthogonality is 1.99D-15 for 2827 2531. Error on total polarization charges = 0.00945 SCF Done: E(RM062X) = -1794.88001253 A.U. after 3 cycles NFock= 3 Conv=0.50D-08 -V/T= 2.0070 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000552 -0.000003182 -0.000001932 2 9 0.000000334 -0.000002415 -0.000000460 3 9 -0.000000216 0.000001257 0.000000047 4 8 -0.000000241 0.000001416 0.000000613 5 7 0.000000030 -0.000001207 0.000002953 6 7 0.000000178 -0.000000212 -0.000001408 7 7 -0.000000292 0.000000184 0.000003941 8 7 -0.000000156 -0.000001171 0.000004967 9 7 -0.000000344 0.000002761 -0.000000365 10 6 -0.000000048 0.000000001 0.000000182 11 6 0.000000145 -0.000000431 -0.000001635 12 6 0.000000086 -0.000001354 0.000001374 13 6 -0.000000123 0.000000318 0.000000117 14 6 0.000000030 0.000001022 -0.000002808 15 6 0.000000193 -0.000001074 -0.000001595 16 6 0.000000189 -0.000000874 -0.000000195 17 6 -0.000000242 0.000001918 0.000000453 18 6 0.000000271 -0.000001129 -0.000001434 19 6 0.000000142 -0.000000615 -0.000000147 20 6 -0.000000309 0.000002258 0.000000338 21 6 0.000000144 -0.000002019 0.000003534 22 6 0.000000496 -0.000002737 -0.000001783 23 6 -0.000000149 0.000000968 0.000000086 24 6 0.000000070 -0.000000316 -0.000001270 25 6 -0.000000407 0.000000128 0.000004999 26 6 0.000000246 -0.000001133 -0.000001565 27 6 -0.000000123 0.000001325 -0.000000700 28 6 0.000000156 -0.000000345 -0.000001349 29 6 -0.000000269 0.000002115 -0.000000469 30 6 -0.000000131 0.000001278 -0.000000781 31 6 -0.000000259 0.000002093 -0.000000551 32 1 0.000000332 -0.000001426 -0.000002059 33 1 0.000000091 -0.000001425 0.000001572 34 1 0.000000303 -0.000002577 0.000000872 35 1 -0.000000117 0.000002011 -0.000002411 36 1 -0.000000022 0.000001490 -0.000002832 37 1 0.000000167 0.000000667 -0.000004057 38 1 -0.000000309 0.000001553 0.000001778 39 1 -0.000000434 0.000002902 0.000000596 40 1 0.000000238 -0.000001616 -0.000000406 41 1 -0.000000515 0.000003475 0.000000559 42 1 0.000000220 -0.000003156 0.000003173 43 1 0.000000615 -0.000003733 -0.000001810 44 1 -0.000000520 0.000001041 0.000005966 45 1 0.000000452 -0.000002393 -0.000001986 46 1 -0.000000227 0.000001963 -0.000000474 47 1 0.000000228 -0.000000991 -0.000001581 48 1 -0.000000454 0.000003386 -0.000000058 ------------------------------------------------------------------- Cartesian Forces: Max 0.000005966 RMS 0.000001633 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000079 RMS 0.000000023 Search for a local minimum. Step number 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 45 DE= -5.18D-11 DEPred=-2.84D-11 R= 1.83D+00 Trust test= 1.83D+00 RLast= 3.60D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 -1 0 0 -1 0 -1 -1 0 0 -1 0 0 -1 -1 -1 0 -1 0 ITU= 0 -1 -1 0 -1 -1 0 0 0 0 0 -1 0 0 0 0 0 -1 1 1 ITU= 0 1 0 0 0 Eigenvalues --- 0.00183 0.00241 0.00372 0.00514 0.00550 Eigenvalues --- 0.00876 0.00927 0.01249 0.01443 0.01504 Eigenvalues --- 0.01588 0.01814 0.01941 0.02089 0.02104 Eigenvalues --- 0.02147 0.02155 0.02184 0.02188 0.02190 Eigenvalues --- 0.02199 0.02208 0.02213 0.02236 0.02249 Eigenvalues --- 0.02262 0.02273 0.02282 0.02305 0.02482 Eigenvalues --- 0.02506 0.02606 0.02795 0.02925 0.04038 Eigenvalues --- 0.04874 0.05147 0.05258 0.05631 0.05640 Eigenvalues --- 0.05721 0.05830 0.06485 0.06644 0.07063 Eigenvalues --- 0.07703 0.08355 0.08415 0.09244 0.12496 Eigenvalues --- 0.14065 0.14741 0.15895 0.15951 0.15961 Eigenvalues --- 0.16000 0.16001 0.16004 0.16005 0.16007 Eigenvalues --- 0.16017 0.16075 0.16096 0.16261 0.17272 Eigenvalues --- 0.17448 0.19193 0.20329 0.21033 0.22025 Eigenvalues --- 0.22476 0.22736 0.23425 0.23933 0.24092 Eigenvalues --- 0.24296 0.24472 0.24888 0.24971 0.24999 Eigenvalues --- 0.25313 0.25471 0.25978 0.26843 0.27519 Eigenvalues --- 0.28153 0.29134 0.29638 0.30571 0.31498 Eigenvalues --- 0.32640 0.33301 0.33870 0.34103 0.34502 Eigenvalues --- 0.34558 0.34580 0.34668 0.34938 0.35102 Eigenvalues --- 0.35472 0.35485 0.35507 0.35591 0.35626 Eigenvalues --- 0.35660 0.35732 0.35931 0.36093 0.36296 Eigenvalues --- 0.37047 0.39533 0.40335 0.41993 0.42507 Eigenvalues --- 0.42930 0.43348 0.44333 0.45910 0.46225 Eigenvalues --- 0.46719 0.46888 0.47344 0.47515 0.47712 Eigenvalues --- 0.48149 0.48921 0.49501 0.50526 0.52468 Eigenvalues --- 0.53111 0.53262 0.54835 0.56825 0.60692 Eigenvalues --- 0.64044 0.65834 1.29362 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 45 44 43 42 41 40 39 38 37 36 RFO step: Lambda=-8.39714194D-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: 0.86458 0.13542 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00000168 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29779 -0.00000 -0.00000 -0.00000 -0.00000 3.29779 R2 3.24217 0.00000 0.00000 0.00000 0.00000 3.24217 R3 2.55464 -0.00000 0.00000 -0.00000 -0.00000 2.55464 R4 2.53213 0.00000 -0.00000 0.00000 0.00000 2.53213 R5 2.65871 0.00000 0.00000 0.00000 0.00000 2.65871 R6 1.83934 0.00000 -0.00000 0.00000 0.00000 1.83934 R7 2.54915 -0.00000 0.00000 -0.00000 -0.00000 2.54915 R8 2.74124 -0.00000 -0.00000 -0.00000 -0.00000 2.74124 R9 2.53557 -0.00000 0.00000 -0.00000 -0.00000 2.53557 R10 2.44885 0.00000 0.00000 0.00000 0.00000 2.44885 R11 2.60878 -0.00000 -0.00000 -0.00000 -0.00000 2.60878 R12 2.49833 0.00000 0.00000 0.00000 0.00000 2.49833 R13 2.49887 0.00000 -0.00000 0.00000 0.00000 2.49887 R14 2.56132 -0.00000 0.00000 -0.00000 -0.00000 2.56132 R15 2.18818 0.00000 0.00000 0.00000 0.00000 2.18818 R16 2.93982 0.00000 -0.00000 0.00000 0.00000 2.93982 R17 2.92475 0.00000 0.00000 0.00000 0.00000 2.92475 R18 2.89469 -0.00000 -0.00000 -0.00000 -0.00000 2.89469 R19 2.89268 0.00000 -0.00000 0.00000 0.00000 2.89268 R20 2.84854 0.00000 0.00000 0.00000 0.00000 2.84854 R21 2.06949 -0.00000 -0.00000 -0.00000 -0.00000 2.06949 R22 2.06506 -0.00000 -0.00000 -0.00000 -0.00000 2.06506 R23 2.05967 -0.00000 -0.00000 -0.00000 -0.00000 2.05967 R24 2.63332 -0.00000 0.00000 -0.00000 -0.00000 2.63332 R25 2.63704 -0.00000 -0.00000 -0.00000 -0.00000 2.63704 R26 2.06065 0.00000 -0.00000 0.00000 0.00000 2.06065 R27 2.06429 -0.00000 -0.00000 -0.00000 -0.00000 2.06429 R28 2.06364 0.00000 -0.00000 0.00000 0.00000 2.06364 R29 2.61506 -0.00000 -0.00000 -0.00000 -0.00000 2.61506 R30 2.63055 0.00000 0.00000 0.00000 0.00000 2.63055 R31 2.04781 -0.00000 -0.00000 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0.00000 -0.00000 -0.00000 3.14000 D116 0.00003 -0.00000 0.00000 0.00000 0.00000 0.00003 D117 -0.00112 -0.00000 -0.00000 -0.00000 -0.00000 -0.00112 D118 -3.13950 -0.00000 0.00000 -0.00000 -0.00000 -3.13950 D119 3.13380 -0.00000 -0.00000 0.00000 -0.00000 3.13380 D120 -0.00457 -0.00000 -0.00000 -0.00000 -0.00000 -0.00457 D121 0.00277 -0.00000 0.00000 0.00000 0.00000 0.00277 D122 3.14114 -0.00000 -0.00000 0.00000 0.00000 3.14114 D123 -3.14044 -0.00000 0.00000 -0.00000 -0.00000 -3.14044 D124 -0.00206 -0.00000 -0.00000 -0.00000 -0.00000 -0.00206 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=-8.305464D-13 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.754067 -1.556158 2.612429 2 9 0 -3.553496 -0.916299 1.743576 3 9 0 -6.941342 -0.984610 -1.483161 4 8 0 -0.784395 0.301688 -1.226883 5 7 0 -2.197467 2.004091 0.781204 6 7 0 1.567655 -1.039563 0.239332 7 7 0 -1.989655 2.741067 -0.329360 8 7 0 -3.821800 3.467818 0.764180 9 7 0 8.692210 0.789814 -1.727318 10 6 0 -1.505906 -0.181838 -0.120055 11 6 0 -0.868395 -1.541088 0.287599 12 6 0 -1.382545 0.832748 1.042187 13 6 0 -2.976642 -0.398242 -0.489563 14 6 0 -0.781966 -2.492244 -0.908647 15 6 0 0.496941 -1.353665 0.898279 16 6 0 -3.934257 -0.760054 0.455894 17 6 0 -3.422265 -0.242411 -1.802745 18 6 0 2.666616 -0.934882 1.068267 19 6 0 -5.270399 -0.963005 0.158365 20 6 0 -4.754782 -0.437322 -2.155092 21 6 0 -3.298935 2.440012 1.411340 22 6 0 2.412614 -1.177124 2.390781 23 6 0 -5.654074 -0.794290 -1.163506 24 6 0 3.971119 -0.574310 0.481717 25 6 0 -2.987396 3.607758 -0.294719 26 6 0 5.155691 -0.667698 1.224258 27 6 0 4.030126 -0.128784 -0.844941 28 6 0 6.372314 -0.315714 0.661858 29 6 0 5.242489 0.224195 -1.418380 30 6 0 6.417054 0.132574 -0.663774 31 6 0 7.677345 0.496654 -1.253066 32 1 0 -1.521974 -1.972910 1.052888 33 1 0 -0.337300 1.141089 1.123169 34 1 0 -1.711325 0.407175 1.990205 35 1 0 -0.120406 -2.072945 -1.667330 36 1 0 -1.770859 -2.649590 -1.345238 37 1 0 -0.384178 -3.457693 -0.588952 38 1 0 -1.022316 1.238079 -1.344996 39 1 0 -2.696935 0.030354 -2.560244 40 1 0 -5.980193 -1.239393 0.927744 41 1 0 -5.097972 -0.317343 -3.175449 42 1 0 -3.666324 1.987498 2.321946 43 1 0 3.091413 -1.146321 3.230070 44 1 0 -3.109529 4.364475 -1.056189 45 1 0 5.133601 -1.029553 2.246460 46 1 0 3.112406 -0.061367 -1.417166 47 1 0 7.287292 -0.391111 1.238437 48 1 0 5.285676 0.571255 -2.444634 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.440656 0.000000 3 F 8.736123 4.679102 0.000000 4 O 4.534179 4.239699 6.295096 0.000000 5 N 4.973963 3.360603 6.046820 2.987869 0.000000 6 N 2.561325 5.338926 8.681764 3.079103 4.871713 7 N 5.886279 4.485420 6.303262 2.865095 1.348952 8 N 7.042366 4.500187 5.882703 4.818148 2.186606 9 N 9.346181 12.841933 15.735823 9.502354 11.240649 10 C 3.802986 2.864468 5.660959 1.406928 2.463495 11 C 2.835039 3.117691 6.350270 2.386742 3.818163 12 C 3.568984 2.874742 6.370274 2.405928 1.450604 13 C 4.988117 2.363907 4.129154 2.416504 2.827218 14 C 3.953938 4.147200 6.367176 2.811998 5.007620 15 C 1.745116 4.160753 7.818920 2.983007 4.306746 16 C 5.221571 1.351856 3.585097 3.725677 3.280665 17 C 6.217832 3.612166 3.610664 2.754273 3.636439 18 C 2.535402 6.256691 9.941081 4.325077 5.690278 19 C 6.532110 2.337270 2.342461 4.862365 4.316770 20 C 7.370785 4.107569 2.352033 4.143873 4.595889 21 C 5.817114 3.382307 5.776963 4.225584 1.341764 22 C 1.715684 6.006777 10.126251 5.049282 5.827839 23 C 7.476790 3.588654 1.339948 4.991889 4.853964 24 C 3.981630 7.637348 11.095535 5.128509 6.692480 25 C 7.008287 4.994218 6.175429 4.080716 2.086468 26 C 4.700072 8.728198 12.400353 6.498648 7.836050 27 C 4.972259 8.051827 11.023287 4.848793 6.780590 28 C 6.075207 10.002626 13.501925 7.427450 8.879014 29 C 6.289913 9.416371 12.243820 6.030423 7.959845 30 C 6.756830 10.310546 13.430050 7.225411 8.933113 31 C 8.190718 11.709317 14.695342 8.464026 10.194240 32 H 2.790379 2.391769 6.064472 3.303812 4.043097 33 H 3.268657 3.868032 7.411135 2.535199 2.078926 34 H 3.212476 2.281667 6.430739 3.349625 2.061105 35 H 4.398648 4.975763 6.909671 2.504746 5.189578 36 H 4.820163 3.965208 5.433698 3.114026 5.134247 37 H 3.893620 4.684437 7.064853 3.834068 5.915778 38 H 5.159895 4.537344 6.324104 0.973337 2.547249 39 H 6.417397 4.489178 4.495025 2.347186 3.912848 40 H 6.949012 2.580471 2.607907 5.832124 4.985045 41 H 8.323494 5.190468 2.589806 4.773579 5.427439 42 H 5.672895 2.962985 5.834209 4.872542 2.128780 43 H 2.452067 6.813031 11.085886 6.081369 6.625277 44 H 7.964925 5.993527 6.593770 4.684189 3.127185 45 H 4.426235 8.702377 12.637892 6.989921 8.068117 46 H 4.902428 7.426671 10.096265 3.918299 6.106856 47 H 6.777036 10.865251 14.498736 8.468170 9.793196 48 H 7.115845 9.893679 12.363054 6.196882 8.273843 6 7 8 9 10 6 N 0.000000 7 N 5.222167 0.000000 8 N 7.045436 2.254052 0.000000 9 N 7.614040 10.948238 13.037627 0.000000 10 C 3.211172 2.970049 4.411941 10.369618 0.000000 11 C 2.487609 4.469308 5.834284 10.044808 1.555687 12 C 3.585220 2.427222 3.601506 10.448574 1.547711 13 C 4.646849 3.294702 4.151215 11.794304 1.531806 14 C 2.991464 5.402002 6.896468 10.059927 2.546358 15 C 1.295877 4.945411 6.474273 8.868522 2.534084 16 C 5.513262 4.081170 4.240589 12.907213 2.561823 17 C 5.450213 3.622757 4.529297 12.158605 2.550989 18 C 1.380509 6.094819 7.847024 6.862773 4.403308 19 C 6.838962 4.972052 4.700814 14.197979 3.854756 20 C 6.787428 4.591446 4.964144 13.509643 3.842115 21 C 6.096288 2.198837 1.322343 12.504474 3.526218 22 C 2.315516 6.490868 7.942873 7.762790 4.759169 23 C 7.360807 5.159700 5.023820 14.444484 4.321016 24 C 2.460051 6.868799 8.783403 5.387891 5.523945 25 C 6.529264 1.322059 1.355390 12.099848 4.072635 26 C 3.739300 8.067799 9.894924 4.831470 6.813231 27 C 2.840586 6.688769 8.785075 4.832954 5.583540 28 C 4.877216 8.958178 10.874077 3.508884 7.918060 29 C 4.224866 7.734631 9.871474 3.509408 6.884137 30 C 5.070126 8.808453 10.862645 2.596039 7.947817 31 C 6.474220 9.967021 12.046885 1.157933 9.277724 32 H 3.328485 4.934664 5.913888 10.940372 2.141026 33 H 3.027418 2.720303 4.205268 9.475268 2.159024 34 H 3.988774 3.302257 3.914687 11.054408 2.200529 35 H 2.748233 5.334694 7.093138 9.266131 2.808906 36 H 4.030970 5.489905 6.788129 11.020494 2.767865 37 H 3.216063 6.408554 7.849262 10.085534 3.494190 38 H 3.795484 2.055780 4.154211 9.732375 1.936621 39 H 5.212396 3.581207 4.912563 11.444787 2.723618 40 H 7.581810 5.774838 5.181047 15.048137 4.715458 41 H 7.524155 5.207276 5.610413 13.910140 4.717704 42 H 6.394913 3.226222 2.154566 13.060028 3.916221 43 H 3.358237 7.321106 8.669683 7.726140 5.769654 44 H 7.263473 2.101868 2.150597 12.349479 4.910897 45 H 4.092021 8.461277 10.130287 5.636019 7.099441 46 H 2.467207 5.921823 8.080633 5.652868 4.798522 47 H 5.842341 9.916162 11.769799 3.487704 8.899979 48 H 4.860256 7.881175 10.081304 3.488091 7.217784 11 12 13 14 15 11 C 0.000000 12 C 2.543394 0.000000 13 C 2.520869 2.530363 0.000000 14 C 1.530741 3.901541 3.062201 0.000000 15 C 1.507383 2.886795 3.860663 2.489367 0.000000 16 C 3.168255 3.064635 1.393493 3.846997 4.492615 17 C 3.546597 3.661975 1.395461 3.582225 4.887800 18 C 3.670590 4.418247 5.878875 4.269225 2.216249 19 C 4.441680 4.372789 2.449508 4.860361 5.827719 20 C 4.721127 4.817433 2.436658 4.643231 6.143562 21 C 4.797861 2.528264 3.431179 6.003716 5.391093 22 C 3.914188 4.501280 6.160123 4.777144 2.434857 23 C 5.056296 5.075262 2.789211 5.165794 6.511439 24 C 4.938952 5.563781 7.017533 5.310688 3.584805 25 C 5.598203 3.473261 4.010750 6.515431 6.178961 26 C 6.158714 6.710665 8.315324 6.567650 4.720250 27 C 5.222333 5.812297 7.020946 5.361551 4.125838 28 C 7.353196 7.848660 9.419955 7.641172 5.971034 29 C 6.585552 7.093363 8.294831 6.628192 5.511512 30 C 7.535518 8.014631 9.410294 7.666520 6.300528 31 C 8.919401 9.352153 10.718731 8.978423 7.720762 32 H 1.095127 2.809141 2.640983 2.159846 2.117401 33 H 2.859076 1.092781 3.454934 4.186539 2.640139 34 H 2.721237 1.089930 2.898097 4.204007 3.028086 35 H 2.159654 4.168636 3.514235 1.090446 2.735110 36 H 2.170109 4.239961 2.693448 1.092373 3.443212 37 H 2.162448 4.697365 4.011358 1.092032 2.723079 38 H 3.226891 2.447999 2.688624 3.763439 3.749341 39 H 3.731380 3.917776 2.132991 3.571887 4.906907 40 H 5.160550 5.044326 3.426020 5.653629 6.478209 41 H 5.601747 5.737208 3.423532 5.338210 6.998019 42 H 4.941447 2.861272 3.751266 6.230917 5.524760 43 H 4.949148 5.359091 7.156576 5.826110 3.494500 44 H 6.457873 4.456315 4.798145 7.242507 7.037307 45 H 6.334253 6.883211 8.582564 6.862077 4.839551 46 H 4.576306 5.201196 6.168503 4.618862 3.724510 47 H 8.291066 8.757992 10.408379 8.610323 6.866664 48 H 7.056889 7.529374 8.545649 6.968541 6.149176 16 17 18 19 20 16 C 0.000000 17 C 2.373087 0.000000 18 C 6.631522 6.767325 0.000000 19 C 1.383832 2.789410 7.989050 0.000000 20 C 2.755843 1.392028 8.106464 2.427815 0.000000 21 C 3.399549 4.188190 6.862609 4.127608 4.808116 22 C 6.648345 7.246044 1.368299 8.003638 8.519615 23 C 2.362499 2.386245 8.615941 1.386727 1.385422 24 C 7.907600 7.745389 1.475053 9.255339 9.116627 25 C 4.531859 4.157770 7.379780 5.129256 4.790336 26 C 9.122832 9.106313 2.508230 10.484593 10.473326 27 C 8.094570 7.514547 2.483811 9.391608 8.887424 28 C 10.318201 10.100169 3.778987 11.671558 11.478775 29 C 9.417765 8.685816 3.763242 10.696559 10.046182 30 C 10.449884 9.912117 4.266758 11.767446 11.285333 31 C 11.803777 11.137760 5.704848 13.105984 12.499750 32 H 2.765235 3.841923 4.315324 3.983813 4.806268 33 H 4.122827 4.471247 3.651874 5.449177 5.722983 34 H 2.942441 4.211382 4.670916 4.230844 5.211458 35 H 4.558203 3.777759 4.067697 5.575621 4.938686 36 H 3.390386 2.954821 5.334455 4.165594 3.801815 37 H 4.579521 4.587080 4.291653 5.536886 5.538738 38 H 3.964232 2.856770 4.914653 5.015084 4.170675 39 H 3.354519 1.083656 6.547171 3.873024 2.148861 40 H 2.153663 3.872020 8.653310 1.082655 3.413037 41 H 3.838864 2.167470 8.870135 3.400136 1.083191 42 H 3.332113 4.695224 7.086476 3.994948 5.206569 43 H 7.563418 8.280959 2.213268 8.910044 9.542821 44 H 5.406234 4.677450 8.121597 5.875930 5.193429 45 H 9.246880 9.498341 2.735529 10.611681 10.839950 46 H 7.324750 6.548539 2.671916 8.577101 7.910659 47 H 11.254849 11.133979 4.655673 12.617021 12.511184 48 H 9.756670 8.769396 4.633400 10.979995 10.095141 21 22 23 24 25 21 C 0.000000 22 C 6.831161 0.000000 23 C 4.757859 8.823319 0.000000 24 C 7.924898 2.537094 9.767266 0.000000 25 C 2.090771 7.698513 5.219577 8.155579 0.000000 26 C 9.009637 3.024031 11.071064 1.401177 9.321839 27 C 8.087313 3.766332 9.712265 1.400713 7.969322 28 C 10.084087 4.405728 12.173537 2.421789 10.193765 29 C 9.266772 4.947888 10.947024 2.421644 8.968952 30 C 10.199550 5.203957 12.116969 2.791852 10.032786 31 C 11.460995 6.617896 13.394076 4.229958 11.150520 32 H 4.770739 4.231337 4.834852 5.697051 5.925146 33 H 3.246771 3.813526 6.102676 4.681509 3.888170 34 H 2.643485 4.435915 5.189863 5.960623 4.134364 35 H 6.320445 4.866924 5.701778 4.858486 6.509537 36 H 5.986467 5.798917 4.307496 6.372979 6.460492 37 H 6.876038 4.679941 5.932590 5.331871 7.535510 38 H 3.771607 5.620318 5.061288 5.617476 3.252691 39 H 4.684264 7.216519 3.372771 7.354053 4.244383 40 H 4.578321 8.519598 2.162821 9.983481 5.826330 41 H 5.646076 9.387813 2.141177 9.782092 5.306558 42 H 1.081178 6.853689 4.882404 8.263162 3.151685 43 H 7.550239 1.079872 9.793415 2.941857 8.483945 44 H 3.134985 8.548975 5.753180 8.768827 1.080451 45 H 9.156580 2.728805 11.316233 2.161695 9.690863 46 H 7.440606 4.029279 8.800720 2.146220 7.206243 47 H 10.959623 5.070325 13.168554 3.406345 11.131519 48 H 9.594599 5.890039 11.098834 3.406452 9.071174 26 27 28 29 30 26 C 0.000000 27 C 2.416383 0.000000 28 C 1.385771 2.791278 0.000000 29 C 2.790438 1.386813 2.428044 0.000000 30 C 2.407517 2.408020 1.400094 1.399082 0.000000 31 C 3.721772 3.722895 2.455602 2.455624 1.438107 32 H 6.806185 6.150477 8.075828 7.529435 8.390957 33 H 5.784019 4.955849 6.881425 6.199533 7.059148 34 H 6.992706 6.425695 8.223886 7.746448 8.555090 35 H 6.178446 4.656501 7.118174 5.839475 6.972075 36 H 7.649006 6.344776 8.705555 7.579646 8.674488 37 H 6.462348 5.534731 7.555577 6.775222 7.691058 38 H 6.957070 5.257902 7.818075 6.346741 7.551850 39 H 8.744911 6.944129 9.630835 8.023458 9.309772 40 H 11.154491 10.226551 12.389847 11.558329 12.574059 41 H 11.163233 9.422791 12.095140 10.502651 11.794353 42 H 9.278089 8.587383 10.432399 9.821722 10.678473 43 H 2.917809 4.303752 4.248522 5.302220 5.278020 44 H 9.941683 8.438522 10.712665 9.328949 10.431623 45 H 1.084585 3.403792 2.134232 3.874893 3.386334 46 H 3.394079 1.083604 3.874795 2.149139 3.394984 47 H 2.149517 3.875359 1.084118 3.408592 2.156378 48 H 3.874619 2.150693 3.408487 1.084211 2.154975 31 32 33 34 35 31 C 0.000000 32 H 9.800185 0.000000 33 H 8.384290 3.332474 0.000000 34 H 9.933476 2.564999 1.782786 0.000000 35 H 8.220667 3.061696 4.261917 4.696763 0.000000 36 H 9.958710 2.504167 4.745248 4.524659 1.777711 37 H 9.003669 2.488935 4.907378 4.832244 1.774825 38 H 8.731682 4.038558 2.563297 3.505524 3.446769 39 H 10.466701 4.295151 4.513218 4.671189 3.443786 40 H 13.939086 4.519892 6.127571 4.697152 6.462687 41 H 12.944762 5.779922 6.577928 6.219187 5.489328 42 H 11.986749 4.679057 3.638114 2.535644 6.706344 43 H 6.620321 5.167854 4.628969 5.197780 5.929497 44 H 11.461040 6.865200 4.777559 5.186107 7.123814 45 H 4.587661 6.827240 5.992013 6.998776 6.634079 46 H 4.601846 5.588617 4.449682 5.924364 3.815770 47 H 2.673548 8.952077 7.777874 9.065182 8.133021 48 H 2.673103 8.065329 6.683696 8.285695 6.068090 36 37 38 39 40 36 H 0.000000 37 H 1.774228 0.000000 38 H 3.959076 4.798864 0.000000 39 H 3.084795 4.626155 2.395782 0.000000 40 H 4.987344 6.207786 5.990305 4.955613 0.000000 41 H 4.456314 6.226686 4.730842 2.502869 4.297054 42 H 6.208350 6.992561 4.582452 5.348449 4.208398 43 H 6.843607 5.657482 6.598436 8.271474 9.359669 44 H 7.146516 8.296515 3.770175 4.606193 6.601517 45 H 7.949615 6.661930 7.479039 9.249059 11.193724 46 H 5.527236 4.944398 4.334708 5.921442 9.463704 47 H 9.686392 8.461367 8.853133 10.690762 13.298205 48 H 7.834360 7.198835 6.437750 8.001751 11.898369 41 42 43 44 45 41 H 0.000000 42 H 6.130518 0.000000 43 H 10.429953 7.504167 0.000000 44 H 5.510407 4.167953 9.337696 0.000000 45 H 11.601268 9.303063 2.269726 10.390005 0.000000 46 H 8.400440 8.008120 4.772251 7.644007 4.294738 47 H 13.148483 11.261149 4.705565 11.660822 2.462134 48 H 10.447193 10.240329 6.321956 9.316424 4.959040 46 47 48 46 H 0.000000 47 H 4.958895 0.000000 48 H 2.485760 4.300887 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2893849 0.0618056 0.0598614 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3108.1294677306 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : TetraHydroFuran, Eps= 7.425700 Eps(inf)= 1.974025 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-44069.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= 41270043. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 3678. Iteration 1 A*A^-1 deviation from orthogonality is 3.62D-15 for 1309 824. Iteration 1 A^-1*A deviation from unit magnitude is 3.11D-15 for 2609. Iteration 1 A^-1*A deviation from orthogonality is 2.27D-15 for 1619 869. Error on total polarization charges = 0.00945 SCF Done: E(RM062X) = -1794.88001253 A.U. after 1 cycles NFock= 1 Conv=0.72D-08 -V/T= 2.0070 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000529 -0.000003118 -0.000001891 2 9 0.000000374 -0.000002504 -0.000000438 3 9 -0.000000174 0.000001263 0.000000061 4 8 -0.000000218 0.000001447 0.000000610 5 7 -0.000000072 -0.000001124 0.000002886 6 7 0.000000118 -0.000000122 -0.000001404 7 7 -0.000000227 0.000000248 0.000003776 8 7 -0.000000209 -0.000001344 0.000004943 9 7 -0.000000384 0.000002685 -0.000000363 10 6 -0.000000008 0.000000009 0.000000133 11 6 0.000000160 -0.000000440 -0.000001627 12 6 0.000000093 -0.000001398 0.000001348 13 6 -0.000000059 0.000000346 0.000000120 14 6 0.000000036 0.000001022 -0.000002807 15 6 0.000000292 -0.000001154 -0.000001647 16 6 0.000000127 -0.000000848 -0.000000140 17 6 -0.000000295 0.000001962 0.000000381 18 6 0.000000227 -0.000001105 -0.000001502 19 6 0.000000102 -0.000000672 -0.000000205 20 6 -0.000000340 0.000002303 0.000000376 21 6 0.000000037 -0.000002035 0.000003694 22 6 0.000000495 -0.000002806 -0.000001733 23 6 -0.000000129 0.000000968 0.000000081 24 6 0.000000122 -0.000000277 -0.000001243 25 6 -0.000000239 0.000000165 0.000005081 26 6 0.000000189 -0.000001011 -0.000001538 27 6 -0.000000149 0.000001200 -0.000000694 28 6 0.000000086 -0.000000306 -0.000001125 29 6 -0.000000392 0.000002003 -0.000000602 30 6 -0.000000229 0.000001246 -0.000000743 31 6 0.000000028 0.000002220 -0.000000673 32 1 0.000000315 -0.000001426 -0.000002041 33 1 0.000000092 -0.000001422 0.000001565 34 1 0.000000296 -0.000002601 0.000000897 35 1 -0.000000117 0.000002008 -0.000002400 36 1 -0.000000022 0.000001492 -0.000002836 37 1 0.000000158 0.000000671 -0.000004051 38 1 -0.000000320 0.000001540 0.000001821 39 1 -0.000000439 0.000002928 0.000000603 40 1 0.000000249 -0.000001636 -0.000000413 41 1 -0.000000511 0.000003497 0.000000577 42 1 0.000000217 -0.000003146 0.000003148 43 1 0.000000617 -0.000003749 -0.000001802 44 1 -0.000000506 0.000001039 0.000005978 45 1 0.000000450 -0.000002301 -0.000001990 46 1 -0.000000207 0.000001885 -0.000000501 47 1 0.000000258 -0.000000911 -0.000001557 48 1 -0.000000420 0.000003310 -0.000000115 ------------------------------------------------------------------- Cartesian Forces: Max 0.000005978 RMS 0.000001631 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000612 RMS 0.000000127 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 46 Trust test= 0.00D+00 RLast= 6.46D-06 DXMaxT set to 5.00D-02 ITU= 0 0 -1 -1 0 0 -1 0 -1 -1 0 0 -1 0 0 -1 -1 -1 0 -1 ITU= 0 0 -1 -1 0 -1 -1 0 0 0 0 0 -1 0 0 0 0 0 -1 1 ITU= 1 0 1 0 0 0 Eigenvalues --- 0.00025 0.00304 0.00409 0.00464 0.00647 Eigenvalues --- 0.00920 0.01067 0.01322 0.01487 0.01555 Eigenvalues --- 0.01675 0.01830 0.01947 0.02089 0.02108 Eigenvalues --- 0.02148 0.02155 0.02185 0.02188 0.02197 Eigenvalues --- 0.02202 0.02208 0.02215 0.02236 0.02255 Eigenvalues --- 0.02271 0.02282 0.02309 0.02313 0.02482 Eigenvalues --- 0.02504 0.02607 0.02829 0.03250 0.04038 Eigenvalues --- 0.04905 0.05161 0.05278 0.05640 0.05670 Eigenvalues --- 0.05721 0.05869 0.06859 0.06949 0.07258 Eigenvalues --- 0.07836 0.08415 0.08541 0.09261 0.12514 Eigenvalues --- 0.14512 0.15231 0.15888 0.15938 0.15980 Eigenvalues --- 0.15999 0.16001 0.16004 0.16005 0.16008 Eigenvalues --- 0.16024 0.16083 0.16110 0.16288 0.17259 Eigenvalues --- 0.17554 0.19823 0.20700 0.21606 0.22010 Eigenvalues --- 0.22545 0.22736 0.23422 0.23927 0.24093 Eigenvalues --- 0.24342 0.24452 0.24940 0.24997 0.25017 Eigenvalues --- 0.25307 0.25507 0.25975 0.27002 0.27534 Eigenvalues --- 0.28501 0.29100 0.29587 0.30685 0.31536 Eigenvalues --- 0.32764 0.33635 0.33902 0.34135 0.34518 Eigenvalues --- 0.34575 0.34581 0.34633 0.34948 0.35208 Eigenvalues --- 0.35459 0.35477 0.35530 0.35597 0.35634 Eigenvalues --- 0.35665 0.35744 0.35932 0.36103 0.36330 Eigenvalues --- 0.37123 0.39754 0.40553 0.42099 0.42497 Eigenvalues --- 0.43120 0.43433 0.44530 0.45922 0.46282 Eigenvalues --- 0.46748 0.46894 0.47272 0.47532 0.47710 Eigenvalues --- 0.48182 0.49406 0.49671 0.50646 0.52464 Eigenvalues --- 0.53155 0.53201 0.54790 0.56831 0.60909 Eigenvalues --- 0.64494 0.66024 1.29230 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 46 45 44 43 42 41 40 39 38 37 RFO step: Lambda=-3.97882105D-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: 0.07543 0.92457 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00000297 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29779 0.00000 0.00000 -0.00000 -0.00000 3.29779 R2 3.24217 0.00000 -0.00000 0.00000 0.00000 3.24217 R3 2.55464 -0.00000 0.00000 -0.00000 0.00000 2.55464 R4 2.53213 -0.00000 -0.00000 0.00000 0.00000 2.53213 R5 2.65871 -0.00000 -0.00000 0.00000 0.00000 2.65871 R6 1.83934 -0.00000 -0.00000 0.00000 0.00000 1.83934 R7 2.54915 -0.00000 0.00000 -0.00000 0.00000 2.54915 R8 2.74124 -0.00000 0.00000 -0.00000 -0.00000 2.74124 R9 2.53557 -0.00000 0.00000 -0.00000 0.00000 2.53557 R10 2.44885 -0.00000 -0.00000 0.00000 -0.00000 2.44885 R11 2.60878 -0.00000 0.00000 -0.00000 -0.00000 2.60878 R12 2.49833 -0.00000 -0.00000 0.00000 0.00000 2.49833 R13 2.49887 -0.00000 -0.00000 0.00000 -0.00000 2.49887 R14 2.56132 0.00000 0.00000 -0.00000 -0.00000 2.56132 R15 2.18818 -0.00000 -0.00000 -0.00000 -0.00000 2.18818 R16 2.93982 0.00000 -0.00000 -0.00000 -0.00000 2.93982 R17 2.92475 -0.00000 -0.00000 0.00000 -0.00000 2.92475 R18 2.89469 -0.00000 0.00000 0.00000 0.00000 2.89469 R19 2.89268 0.00000 -0.00000 0.00000 0.00000 2.89268 R20 2.84854 -0.00000 -0.00000 0.00000 -0.00000 2.84854 R21 2.06949 0.00000 0.00000 -0.00000 -0.00000 2.06949 R22 2.06506 -0.00000 0.00000 -0.00000 -0.00000 2.06506 R23 2.05967 0.00000 0.00000 -0.00000 0.00000 2.05967 R24 2.63332 -0.00000 0.00000 -0.00000 0.00000 2.63332 R25 2.63704 0.00000 0.00000 -0.00000 -0.00000 2.63704 R26 2.06065 0.00000 -0.00000 0.00000 0.00000 2.06065 R27 2.06429 0.00000 0.00000 -0.00000 -0.00000 2.06429 R28 2.06364 -0.00000 -0.00000 0.00000 -0.00000 2.06364 R29 2.61506 -0.00000 0.00000 -0.00000 -0.00000 2.61506 R30 2.63055 -0.00000 -0.00000 0.00000 0.00000 2.63055 R31 2.04781 -0.00000 0.00000 -0.00000 -0.00000 2.04781 R32 2.58571 0.00000 0.00000 -0.00000 0.00000 2.58571 R33 2.78745 -0.00000 0.00000 -0.00000 0.00000 2.78745 R34 2.62053 -0.00000 -0.00000 0.00000 -0.00000 2.62053 R35 2.04592 0.00000 -0.00000 0.00000 0.00000 2.04592 R36 2.61807 -0.00000 -0.00000 0.00000 -0.00000 2.61807 R37 2.04693 -0.00000 -0.00000 0.00000 -0.00000 2.04693 R38 2.04313 0.00000 -0.00000 0.00000 0.00000 2.04313 R39 2.04066 -0.00000 0.00000 -0.00000 0.00000 2.04066 R40 2.64784 -0.00000 -0.00000 0.00000 0.00000 2.64784 R41 2.64696 -0.00000 0.00000 -0.00000 0.00000 2.64696 R42 2.04176 -0.00000 -0.00000 0.00000 0.00000 2.04176 R43 2.61873 0.00000 -0.00000 0.00000 -0.00000 2.61873 R44 2.04957 -0.00000 -0.00000 0.00000 -0.00000 2.04957 R45 2.62070 0.00000 0.00000 -0.00000 -0.00000 2.62070 R46 2.04771 -0.00000 0.00000 -0.00000 -0.00000 2.04771 R47 2.64579 0.00000 0.00000 -0.00000 0.00000 2.64579 R48 2.04869 0.00000 0.00000 -0.00000 0.00000 2.04869 R49 2.64388 0.00000 -0.00000 0.00000 -0.00000 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1.98871 0.00000 0.00000 -0.00000 0.00000 1.98871 A37 2.11410 0.00000 -0.00000 0.00000 0.00000 2.11410 A38 2.18037 -0.00000 -0.00000 0.00000 -0.00000 2.18037 A39 2.07456 -0.00000 -0.00000 0.00000 0.00000 2.07456 A40 2.04856 0.00000 0.00000 -0.00000 -0.00000 2.04856 A41 2.16003 -0.00000 -0.00000 0.00000 -0.00000 2.16003 A42 2.12733 -0.00000 -0.00000 0.00000 -0.00000 2.12733 A43 2.06255 0.00000 -0.00000 0.00000 0.00000 2.06255 A44 2.09328 0.00000 0.00000 -0.00000 0.00000 2.09328 A45 2.00332 -0.00000 0.00000 -0.00000 0.00000 2.00332 A46 2.07576 -0.00000 -0.00000 -0.00000 -0.00000 2.07576 A47 2.20407 0.00000 0.00000 0.00000 0.00000 2.20407 A48 2.04232 -0.00000 -0.00000 -0.00000 -0.00000 2.04232 A49 2.11491 -0.00000 -0.00000 -0.00000 -0.00000 2.11491 A50 2.12595 0.00000 0.00000 0.00000 0.00000 2.12595 A51 2.06721 -0.00000 0.00000 -0.00000 -0.00000 2.06721 A52 2.12494 0.00000 -0.00000 0.00000 -0.00000 2.12494 A53 2.09104 0.00000 0.00000 0.00000 0.00000 2.09104 A54 1.92546 -0.00000 -0.00000 0.00000 -0.00000 1.92546 A55 2.13947 0.00000 0.00000 -0.00000 0.00000 2.13947 A56 2.21823 0.00000 0.00000 -0.00000 -0.00000 2.21823 A57 1.92136 -0.00000 -0.00000 -0.00000 -0.00000 1.92136 A58 2.11012 -0.00000 -0.00000 0.00000 0.00000 2.11012 A59 2.25166 0.00000 0.00000 -0.00000 -0.00000 2.25166 A60 2.06680 -0.00000 -0.00000 0.00000 -0.00000 2.06680 A61 2.08225 -0.00000 -0.00000 0.00000 0.00000 2.08225 A62 2.13413 0.00000 0.00000 -0.00000 0.00000 2.13413 A63 2.11840 0.00000 0.00000 -0.00000 0.00000 2.11840 A64 2.08476 -0.00000 -0.00000 0.00000 -0.00000 2.08476 A65 2.08003 0.00000 -0.00000 0.00000 0.00000 2.08003 A66 2.00136 0.00000 0.00000 -0.00000 -0.00000 2.00136 A67 2.12466 -0.00000 -0.00000 0.00000 0.00000 2.12466 A68 2.15715 -0.00000 -0.00000 0.00000 -0.00000 2.15715 A69 2.10624 0.00000 0.00000 -0.00000 -0.00000 2.10624 A70 2.09957 0.00000 0.00000 -0.00000 -0.00000 2.09957 A71 2.07730 -0.00000 -0.00000 0.00000 0.00000 2.07730 A72 2.10530 0.00000 -0.00000 0.00000 -0.00000 2.10530 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0.00000 0.00000 -0.81657 D7 1.30604 -0.00000 0.00000 0.00000 0.00000 1.30605 D8 3.02886 0.00000 0.00000 -0.00000 -0.00000 3.02886 D9 0.01436 0.00000 0.00000 -0.00000 0.00000 0.01436 D10 -1.02058 -0.00000 -0.00000 -0.00000 -0.00000 -1.02058 D11 1.05604 -0.00000 -0.00000 -0.00000 -0.00000 1.05604 D12 3.12598 -0.00000 -0.00000 -0.00000 -0.00000 3.12598 D13 1.96515 -0.00000 -0.00000 -0.00000 -0.00000 1.96515 D14 -2.24141 -0.00000 -0.00000 -0.00000 -0.00000 -2.24141 D15 -0.17147 -0.00000 -0.00000 -0.00000 -0.00000 -0.17147 D16 -0.02023 0.00000 0.00000 -0.00000 0.00000 -0.02023 D17 3.12802 -0.00000 -0.00000 -0.00000 -0.00000 3.12802 D18 -3.01889 -0.00000 0.00000 0.00000 0.00000 -3.01889 D19 0.12937 -0.00000 -0.00000 0.00000 0.00000 0.12937 D20 -0.00433 -0.00000 0.00000 -0.00000 0.00000 -0.00433 D21 3.13904 -0.00000 0.00000 0.00000 0.00000 3.13904 D22 -0.00073 -0.00000 -0.00000 -0.00000 -0.00000 -0.00073 D23 -3.13470 -0.00000 -0.00000 -0.00000 -0.00000 -3.13471 D24 -0.00427 -0.00000 -0.00000 0.00000 -0.00000 -0.00427 D25 3.13202 -0.00000 0.00000 -0.00000 -0.00000 3.13202 D26 0.01625 -0.00000 -0.00000 0.00000 -0.00000 0.01625 D27 -3.13238 -0.00000 -0.00000 0.00000 -0.00000 -3.13238 D28 -0.00734 0.00000 0.00000 -0.00000 0.00000 -0.00734 D29 3.13967 0.00000 0.00000 -0.00000 0.00000 3.13967 D30 -0.92326 -0.00000 -0.00000 -0.00000 -0.00000 -0.92326 D31 1.22879 -0.00000 -0.00000 -0.00000 -0.00000 1.22878 D32 -3.00466 -0.00000 -0.00000 -0.00000 -0.00000 -3.00466 D33 -2.98929 -0.00000 -0.00000 -0.00000 -0.00000 -2.98930 D34 -0.83725 -0.00000 -0.00000 -0.00000 -0.00000 -0.83725 D35 1.21249 -0.00000 -0.00000 -0.00000 -0.00000 1.21249 D36 1.17067 -0.00000 0.00000 -0.00000 -0.00000 1.17067 D37 -2.96047 0.00000 0.00000 -0.00000 -0.00000 -2.96048 D38 -0.91073 -0.00000 0.00000 -0.00000 -0.00000 -0.91073 D39 1.29141 -0.00000 0.00000 -0.00000 -0.00000 1.29141 D40 -0.78904 -0.00000 0.00000 -0.00000 -0.00000 -0.78904 D41 -2.89992 -0.00000 0.00000 -0.00000 -0.00000 -2.89992 D42 -2.94416 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0.00000 0.00000 -0.00000 -0.00000 3.13853 D97 3.14013 0.00000 0.00000 -0.00000 0.00000 3.14013 D98 -0.00087 0.00000 0.00000 0.00000 0.00000 -0.00087 D99 -0.00175 0.00000 0.00000 -0.00000 0.00000 -0.00175 D100 3.14044 0.00000 0.00000 0.00000 0.00000 3.14044 D101 -3.13318 -0.00000 -0.00000 -0.00000 -0.00000 -3.13318 D102 0.02184 -0.00000 -0.00000 0.00000 -0.00000 0.02184 D103 0.00828 0.00000 -0.00000 -0.00000 -0.00000 0.00828 D104 -3.11988 -0.00000 -0.00000 0.00000 0.00000 -3.11988 D105 3.13486 0.00000 0.00000 0.00000 0.00000 3.13486 D106 -0.00403 0.00000 0.00000 0.00000 0.00000 -0.00403 D107 -0.00661 0.00000 0.00000 0.00000 0.00000 -0.00661 D108 3.13769 -0.00000 -0.00000 0.00000 -0.00000 3.13769 D109 -0.00445 -0.00000 0.00000 0.00000 0.00000 -0.00445 D110 -3.13934 -0.00000 -0.00000 0.00000 0.00000 -3.13934 D111 3.12388 -0.00000 0.00000 -0.00000 -0.00000 3.12388 D112 -0.01101 0.00000 0.00000 -0.00000 -0.00000 -0.01101 D113 0.00115 -0.00000 -0.00000 0.00000 0.00000 0.00115 D114 -3.13882 -0.00000 -0.00000 0.00000 -0.00000 -3.13882 D115 3.14000 0.00000 0.00000 0.00000 0.00000 3.14000 D116 0.00003 0.00000 -0.00000 0.00000 0.00000 0.00003 D117 -0.00112 0.00000 0.00000 0.00000 0.00000 -0.00112 D118 -3.13950 0.00000 0.00000 0.00000 0.00000 -3.13950 D119 3.13380 0.00000 0.00000 -0.00000 -0.00000 3.13380 D120 -0.00457 0.00000 0.00000 -0.00000 0.00000 -0.00457 D121 0.00277 0.00000 -0.00000 -0.00000 -0.00000 0.00277 D122 3.14114 -0.00000 -0.00000 -0.00000 -0.00000 3.14114 D123 -3.14044 0.00000 0.00000 -0.00000 0.00000 -3.14044 D124 -0.00206 0.00000 0.00000 -0.00000 -0.00000 -0.00207 Item Value Threshold Converged? Maximum Force 0.000001 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000014 0.000006 NO RMS Displacement 0.000003 0.000004 YES Predicted change in Energy=-2.802975D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.754068 -1.556155 2.612431 2 9 0 -3.553496 -0.916304 1.743575 3 9 0 -6.941340 -0.984611 -1.483163 4 8 0 -0.784394 0.301690 -1.226881 5 7 0 -2.197469 2.004091 0.781205 6 7 0 1.567655 -1.039561 0.239333 7 7 0 -1.989656 2.741068 -0.329358 8 7 0 -3.821805 3.467816 0.764177 9 7 0 8.692211 0.789807 -1.727322 10 6 0 -1.505906 -0.181837 -0.120053 11 6 0 -0.868395 -1.541087 0.287600 12 6 0 -1.382548 0.832749 1.042189 13 6 0 -2.976641 -0.398241 -0.489562 14 6 0 -0.781966 -2.492243 -0.908645 15 6 0 0.496942 -1.353663 0.898280 16 6 0 -3.934256 -0.760057 0.455893 17 6 0 -3.422264 -0.242408 -1.802744 18 6 0 2.666616 -0.934881 1.068267 19 6 0 -5.270399 -0.963009 0.158363 20 6 0 -4.754781 -0.437320 -2.155093 21 6 0 -3.298940 2.440010 1.411338 22 6 0 2.412615 -1.177122 2.390782 23 6 0 -5.654073 -0.794291 -1.163507 24 6 0 3.971120 -0.574309 0.481717 25 6 0 -2.987397 3.607758 -0.294719 26 6 0 5.155692 -0.667699 1.224257 27 6 0 4.030126 -0.128783 -0.844941 28 6 0 6.372316 -0.315716 0.661856 29 6 0 5.242489 0.224194 -1.418381 30 6 0 6.417055 0.132571 -0.663776 31 6 0 7.677346 0.496650 -1.253069 32 1 0 -1.521973 -1.972908 1.052890 33 1 0 -0.337302 1.141091 1.123173 34 1 0 -1.711329 0.407175 1.990206 35 1 0 -0.120405 -2.072944 -1.667328 36 1 0 -1.770858 -2.649589 -1.345236 37 1 0 -0.384177 -3.457692 -0.588950 38 1 0 -1.022316 1.238081 -1.344993 39 1 0 -2.696934 0.030360 -2.560242 40 1 0 -5.980192 -1.239398 0.927741 41 1 0 -5.097971 -0.317339 -3.175449 42 1 0 -3.666332 1.987495 2.321942 43 1 0 3.091414 -1.146319 3.230071 44 1 0 -3.109529 4.364475 -1.056189 45 1 0 5.133602 -1.029554 2.246460 46 1 0 3.112406 -0.061366 -1.417166 47 1 0 7.287293 -0.391114 1.238435 48 1 0 5.285676 0.571254 -2.444635 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.440657 0.000000 3 F 8.736124 4.679102 0.000000 4 O 4.534178 4.239699 6.295096 0.000000 5 N 4.973964 3.360606 6.046819 2.987869 0.000000 6 N 2.561325 5.338926 8.681764 3.079103 4.871715 7 N 5.886278 4.485423 6.303264 2.865095 1.348952 8 N 7.042368 4.500190 5.882699 4.818146 2.186606 9 N 9.346181 12.841935 15.735822 9.502354 11.240655 10 C 3.802986 2.864468 5.660959 1.406928 2.463495 11 C 2.835039 3.117689 6.350271 2.386742 3.818163 12 C 3.568984 2.874743 6.370273 2.405928 1.450604 13 C 4.988118 2.363907 4.129154 2.416504 2.827218 14 C 3.953938 4.147196 6.367175 2.811999 5.007620 15 C 1.745116 4.160752 7.818920 2.983006 4.306747 16 C 5.221572 1.351856 3.585097 3.725677 3.280666 17 C 6.217833 3.612166 3.610664 2.754273 3.636437 18 C 2.535402 6.256692 9.941082 4.325076 5.690280 19 C 6.532111 2.337270 2.342461 4.862366 4.316771 20 C 7.370787 4.107569 2.352033 4.143873 4.595887 21 C 5.817116 3.382310 5.776958 4.225583 1.341764 22 C 1.715684 6.006778 10.126252 5.049281 5.827841 23 C 7.476792 3.588654 1.339948 4.991889 4.853963 24 C 3.981630 7.637349 11.095535 5.128508 6.692483 25 C 7.008287 4.994221 6.175429 4.080715 2.086468 26 C 4.700072 8.728199 12.400353 6.498647 7.836054 27 C 4.972259 8.051828 11.023286 4.848793 6.780593 28 C 6.075207 10.002628 13.501925 7.427450 8.879018 29 C 6.289913 9.416372 12.243819 6.030423 7.959849 30 C 6.756830 10.310547 13.430049 7.225411 8.933118 31 C 8.190718 11.709318 14.695342 8.464026 10.194245 32 H 2.790379 2.391766 6.064474 3.303812 4.043097 33 H 3.268656 3.868032 7.411134 2.535200 2.078926 34 H 3.212478 2.281667 6.430738 3.349625 2.061106 35 H 4.398648 4.975760 6.909670 2.504747 5.189578 36 H 4.820163 3.965203 5.433697 3.114028 5.134247 37 H 3.893620 4.684433 7.064852 3.834068 5.915778 38 H 5.159893 4.537345 6.324105 0.973337 2.547248 39 H 6.417398 4.489178 4.495025 2.347186 3.912845 40 H 6.949013 2.580471 2.607907 5.832124 4.985047 41 H 8.323496 5.190468 2.589806 4.773579 5.427436 42 H 5.672898 2.962986 5.834203 4.872540 2.128780 43 H 2.452067 6.813033 11.085887 6.081368 6.625279 44 H 7.964924 5.993531 6.593771 4.684188 3.127185 45 H 4.426235 8.702379 12.637893 6.989920 8.068121 46 H 4.902428 7.426672 10.096264 3.918299 6.106858 47 H 6.777036 10.865252 14.498736 8.468170 9.793201 48 H 7.115845 9.893680 12.363053 6.196882 8.273846 6 7 8 9 10 6 N 0.000000 7 N 5.222167 0.000000 8 N 7.045437 2.254052 0.000000 9 N 7.614040 10.948241 13.037633 0.000000 10 C 3.211173 2.970050 4.411940 10.369619 0.000000 11 C 2.487609 4.469308 5.834283 10.044808 1.555687 12 C 3.585222 2.427222 3.601506 10.448578 1.547711 13 C 4.646849 3.294704 4.151212 11.794304 1.531806 14 C 2.991464 5.402002 6.896466 10.059925 2.546358 15 C 1.295877 4.945411 6.474273 8.868522 2.534084 16 C 5.513261 4.081173 4.240589 12.907214 2.561823 17 C 5.450213 3.622756 4.529291 12.158604 2.550989 18 C 1.380509 6.094820 7.847026 6.862773 4.403309 19 C 6.838962 4.972055 4.700813 14.197980 3.854756 20 C 6.787428 4.591446 4.964138 13.509642 3.842115 21 C 6.096290 2.198837 1.322343 12.504481 3.526217 22 C 2.315516 6.490867 7.942876 7.762790 4.759169 23 C 7.360806 5.159702 5.023816 14.444483 4.321016 24 C 2.460051 6.868800 8.783407 5.387891 5.523946 25 C 6.529264 1.322059 1.355390 12.099853 4.072634 26 C 3.739300 8.067801 9.894928 4.831470 6.813232 27 C 2.840586 6.688770 8.785079 4.832953 5.583541 28 C 4.877216 8.958181 10.874083 3.508884 7.918061 29 C 4.224866 7.734633 9.871478 3.509408 6.884138 30 C 5.070126 8.808455 10.862650 2.596039 7.947818 31 C 6.474220 9.967024 12.046891 1.157933 9.277725 32 H 3.328485 4.934664 5.913887 10.940371 2.141026 33 H 3.027421 2.720303 4.205269 9.475274 2.159024 34 H 3.988777 3.302257 3.914687 11.054414 2.200529 35 H 2.748233 5.334695 7.093137 9.266129 2.808906 36 H 4.030970 5.489906 6.788126 11.020492 2.767865 37 H 3.216062 6.408555 7.849261 10.085532 3.494190 38 H 3.795483 2.055780 4.154209 9.732376 1.936622 39 H 5.212396 3.581205 4.912556 11.444787 2.723619 40 H 7.581810 5.774842 5.181047 15.048138 4.715458 41 H 7.524155 5.207275 5.610405 13.910139 4.717704 42 H 6.394916 3.226222 2.154566 13.060037 3.916220 43 H 3.358237 7.321106 8.669687 7.726140 5.769655 44 H 7.263473 2.101868 2.150597 12.349483 4.910897 45 H 4.092021 8.461278 10.130292 5.636019 7.099442 46 H 2.467207 5.921823 8.080635 5.652868 4.798523 47 H 5.842341 9.916165 11.769806 3.487704 8.899980 48 H 4.860256 7.881177 10.081308 3.488091 7.217785 11 12 13 14 15 11 C 0.000000 12 C 2.543394 0.000000 13 C 2.520869 2.530363 0.000000 14 C 1.530741 3.901541 3.062200 0.000000 15 C 1.507383 2.886795 3.860663 2.489366 0.000000 16 C 3.168254 3.064636 1.393493 3.846995 4.492615 17 C 3.546598 3.661974 1.395461 3.582226 4.887801 18 C 3.670590 4.418249 5.878875 4.269224 2.216249 19 C 4.441679 4.372789 2.449508 4.860359 5.827719 20 C 4.721128 4.817432 2.436658 4.643232 6.143563 21 C 4.797860 2.528264 3.431176 6.003715 5.391094 22 C 3.914188 4.501282 6.160123 4.777144 2.434857 23 C 5.056296 5.075262 2.789211 5.165793 6.511440 24 C 4.938952 5.563784 7.017533 5.310687 3.584805 25 C 5.598202 3.473261 4.010749 6.515431 6.178961 26 C 6.158714 6.710668 8.315325 6.567649 4.720250 27 C 5.222333 5.812301 7.020946 5.361550 4.125838 28 C 7.353196 7.848664 9.419956 7.641170 5.971034 29 C 6.585552 7.093367 8.294832 6.628191 5.511512 30 C 7.535518 8.014635 9.410295 7.666519 6.300528 31 C 8.919401 9.352157 10.718732 8.978422 7.720761 32 H 1.095127 2.809140 2.640984 2.159846 2.117401 33 H 2.859076 1.092781 3.454934 4.186540 2.640139 34 H 2.721237 1.089930 2.898097 4.204007 3.028088 35 H 2.159654 4.168637 3.514234 1.090446 2.735110 36 H 2.170109 4.239961 2.693447 1.092373 3.443212 37 H 2.162448 4.697365 4.011357 1.092032 2.723079 38 H 3.226891 2.447999 2.688624 3.763440 3.749340 39 H 3.731382 3.917774 2.132991 3.571890 4.906907 40 H 5.160549 5.044327 3.426020 5.653626 6.478209 41 H 5.601748 5.737207 3.423532 5.338212 6.998020 42 H 4.941445 2.861272 3.751262 6.230915 5.524762 43 H 4.949148 5.359092 7.156577 5.826109 3.494500 44 H 6.457872 4.456315 4.798145 7.242506 7.037307 45 H 6.334253 6.883215 8.582565 6.862076 4.839551 46 H 4.576306 5.201199 6.168503 4.618862 3.724510 47 H 8.291066 8.757996 10.408380 8.610321 6.866664 48 H 7.056889 7.529378 8.545649 6.968540 6.149176 16 17 18 19 20 16 C 0.000000 17 C 2.373087 0.000000 18 C 6.631522 6.767325 0.000000 19 C 1.383832 2.789410 7.989050 0.000000 20 C 2.755843 1.392028 8.106464 2.427815 0.000000 21 C 3.399548 4.188185 6.862612 4.127606 4.808110 22 C 6.648346 7.246045 1.368299 8.003639 8.519616 23 C 2.362499 2.386245 8.615941 1.386727 1.385422 24 C 7.907600 7.745389 1.475053 9.255339 9.116627 25 C 4.531861 4.157767 7.379781 5.129258 4.790333 26 C 9.122833 9.106313 2.508230 10.484594 10.473326 27 C 8.094570 7.514547 2.483811 9.391608 8.887423 28 C 10.318202 10.100169 3.778987 11.671559 11.478775 29 C 9.417766 8.685816 3.763242 10.696559 10.046181 30 C 10.449885 9.912117 4.266758 11.767446 11.285333 31 C 11.803778 11.137760 5.704848 13.105984 12.499749 32 H 2.765235 3.841925 4.315324 3.983813 4.806270 33 H 4.122827 4.471247 3.651876 5.449177 5.722982 34 H 2.942440 4.211381 4.670920 4.230843 5.211456 35 H 4.558201 3.777760 4.067697 5.575619 4.938686 36 H 3.390383 2.954823 5.334454 4.165591 3.801816 37 H 4.579519 4.587082 4.291653 5.536884 5.538740 38 H 3.964233 2.856770 4.914652 5.015086 4.170675 39 H 3.354519 1.083656 6.547171 3.873024 2.148861 40 H 2.153663 3.872020 8.653310 1.082655 3.413037 41 H 3.838864 2.167470 8.870135 3.400136 1.083191 42 H 3.332110 4.695218 7.086481 3.994944 5.206562 43 H 7.563419 8.280959 2.213268 8.910045 9.542822 44 H 5.406237 4.677448 8.121597 5.875932 5.193426 45 H 9.246881 9.498342 2.735529 10.611682 10.839951 46 H 7.324750 6.548539 2.671916 8.577101 7.910658 47 H 11.254851 11.133980 4.655673 12.617022 12.511184 48 H 9.756670 8.769395 4.633400 10.979994 10.095140 21 22 23 24 25 21 C 0.000000 22 C 6.831164 0.000000 23 C 4.757854 8.823320 0.000000 24 C 7.924903 2.537094 9.767266 0.000000 25 C 2.090771 7.698514 5.219577 8.155581 0.000000 26 C 9.009642 3.024031 11.071064 1.401177 9.321841 27 C 8.087317 3.766332 9.712265 1.400713 7.969324 28 C 10.084093 4.405728 12.173537 2.421789 10.193768 29 C 9.266777 4.947888 10.947024 2.421644 8.968955 30 C 10.199556 5.203957 12.116969 2.791852 10.032789 31 C 11.461002 6.617896 13.394076 4.229958 11.150524 32 H 4.770738 4.231337 4.834853 5.697051 5.925146 33 H 3.246772 3.813527 6.102676 4.681513 3.888170 34 H 2.643485 4.435918 5.189861 5.960627 4.134364 35 H 6.320444 4.866923 5.701777 4.858485 6.509536 36 H 5.986464 5.798917 4.307495 6.372978 6.460491 37 H 6.876036 4.679940 5.932590 5.331869 7.535510 38 H 3.771606 5.620317 5.061289 5.617475 3.252690 39 H 4.684258 7.216519 3.372771 7.354053 4.244378 40 H 4.578321 8.519600 2.162821 9.983481 5.826333 41 H 5.646069 9.387814 2.141177 9.782091 5.306553 42 H 1.081178 6.853694 4.882397 8.263167 3.151685 43 H 7.550243 1.079872 9.793416 2.941857 8.483946 44 H 3.134985 8.548975 5.753181 8.768828 1.080451 45 H 9.156586 2.728805 11.316234 2.161695 9.690866 46 H 7.440609 4.029279 8.800720 2.146220 7.206244 47 H 10.959630 5.070326 13.168554 3.406345 11.131523 48 H 9.594603 5.890039 11.098834 3.406452 9.071177 26 27 28 29 30 26 C 0.000000 27 C 2.416383 0.000000 28 C 1.385771 2.791278 0.000000 29 C 2.790438 1.386813 2.428044 0.000000 30 C 2.407517 2.408020 1.400094 1.399082 0.000000 31 C 3.721772 3.722895 2.455602 2.455624 1.438107 32 H 6.806185 6.150476 8.075827 7.529435 8.390957 33 H 5.784023 4.955853 6.881429 6.199538 7.059153 34 H 6.992711 6.425700 8.223892 7.746453 8.555096 35 H 6.178445 4.656500 7.118172 5.839474 6.972073 36 H 7.649005 6.344775 8.705553 7.579645 8.674487 37 H 6.462347 5.534729 7.555575 6.775220 7.691056 38 H 6.957070 5.257902 7.818075 6.346742 7.551851 39 H 8.744911 6.944129 9.630835 8.023457 9.309771 40 H 11.154492 10.226551 12.389848 11.558329 12.574060 41 H 11.163233 9.422790 12.095139 10.502650 11.794352 42 H 9.278096 8.587388 10.432407 9.821728 10.678481 43 H 2.917809 4.303752 4.248522 5.302220 5.278020 44 H 9.941684 8.438523 10.712668 9.328951 10.431625 45 H 1.084585 3.403792 2.134232 3.874893 3.386334 46 H 3.394079 1.083604 3.874795 2.149139 3.394984 47 H 2.149517 3.875359 1.084118 3.408592 2.156378 48 H 3.874619 2.150693 3.408487 1.084211 2.154975 31 32 33 34 35 31 C 0.000000 32 H 9.800185 0.000000 33 H 8.384296 3.332473 0.000000 34 H 9.933481 2.564998 1.782786 0.000000 35 H 8.220666 3.061696 4.261919 4.696763 0.000000 36 H 9.958708 2.504167 4.745248 4.524658 1.777711 37 H 9.003667 2.488935 4.907378 4.832243 1.774825 38 H 8.731683 4.038558 2.563297 3.505524 3.446770 39 H 10.466700 4.295153 4.513218 4.671187 3.443789 40 H 13.939087 4.519892 6.127571 4.697152 6.462684 41 H 12.944761 5.779924 6.577928 6.219185 5.489329 42 H 11.986757 4.679055 3.638115 2.535645 6.706342 43 H 6.620321 5.167854 4.628970 5.197783 5.929497 44 H 11.461043 6.865201 4.777559 5.186107 7.123813 45 H 4.587661 6.827240 5.992017 6.998781 6.634078 46 H 4.601846 5.588617 4.449686 5.924368 3.815769 47 H 2.673548 8.952076 7.777878 9.065188 8.133019 48 H 2.673103 8.065329 6.683701 8.285700 6.068089 36 37 38 39 40 36 H 0.000000 37 H 1.774228 0.000000 38 H 3.959078 4.798865 0.000000 39 H 3.084799 4.626159 2.395782 0.000000 40 H 4.987340 6.207783 5.990306 4.955613 0.000000 41 H 4.456316 6.226689 4.730842 2.502869 4.297054 42 H 6.208346 6.992559 4.582451 5.348442 4.208395 43 H 6.843606 5.657481 6.598435 8.271474 9.359671 44 H 7.146516 8.296515 3.770174 4.606188 6.601521 45 H 7.949614 6.661928 7.479039 9.249059 11.193725 46 H 5.527236 4.944397 4.334708 5.921441 9.463704 47 H 9.686391 8.461364 8.853133 10.690762 13.298206 48 H 7.834359 7.198834 6.437751 8.001750 11.898369 41 42 43 44 45 41 H 0.000000 42 H 6.130510 0.000000 43 H 10.429953 7.504173 0.000000 44 H 5.510404 4.167953 9.337696 0.000000 45 H 11.601268 9.303070 2.269726 10.390007 0.000000 46 H 8.400439 8.008123 4.772250 7.644007 4.294738 47 H 13.148482 11.261157 4.705566 11.660825 2.462134 48 H 10.447192 10.240334 6.321956 9.316426 4.959040 46 47 48 46 H 0.000000 47 H 4.958895 0.000000 48 H 2.485760 4.300887 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2893850 0.0618056 0.0598614 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3108.1294311715 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : TetraHydroFuran, Eps= 7.425700 Eps(inf)= 1.974025 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-44069.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= 41270043. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 65. Iteration 1 A*A^-1 deviation from orthogonality is 2.78D-15 for 1471 492. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 65. Iteration 1 A^-1*A deviation from orthogonality is 1.65D-15 for 2627 2171. Error on total polarization charges = 0.00945 SCF Done: E(RM062X) = -1794.88001253 A.U. after 3 cycles NFock= 3 Conv=0.47D-08 -V/T= 2.0070 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000552 -0.000003147 -0.000001891 2 9 0.000000350 -0.000002418 -0.000000418 3 9 -0.000000169 0.000001262 0.000000061 4 8 -0.000000240 0.000001422 0.000000616 5 7 -0.000000046 -0.000001108 0.000002890 6 7 0.000000124 -0.000000196 -0.000001426 7 7 -0.000000286 0.000000171 0.000003750 8 7 -0.000000116 -0.000001225 0.000005019 9 7 -0.000000360 0.000002761 -0.000000354 10 6 -0.000000007 0.000000007 0.000000142 11 6 0.000000153 -0.000000432 -0.000001634 12 6 0.000000083 -0.000001403 0.000001352 13 6 -0.000000060 0.000000358 0.000000130 14 6 0.000000036 0.000001033 -0.000002813 15 6 0.000000255 -0.000001100 -0.000001636 16 6 0.000000143 -0.000000875 -0.000000159 17 6 -0.000000280 0.000001920 0.000000389 18 6 0.000000243 -0.000001121 -0.000001471 19 6 0.000000095 -0.000000612 -0.000000189 20 6 -0.000000317 0.000002247 0.000000362 21 6 0.000000051 -0.000002016 0.000003690 22 6 0.000000484 -0.000002775 -0.000001739 23 6 -0.000000148 0.000000971 0.000000085 24 6 0.000000113 -0.000000308 -0.000001253 25 6 -0.000000316 0.000000104 0.000005036 26 6 0.000000233 -0.000001110 -0.000001561 27 6 -0.000000136 0.000001292 -0.000000700 28 6 0.000000121 -0.000000336 -0.000001272 29 6 -0.000000297 0.000002089 -0.000000517 30 6 -0.000000156 0.000001275 -0.000000773 31 6 -0.000000173 0.000002114 -0.000000594 32 1 0.000000325 -0.000001434 -0.000002052 33 1 0.000000091 -0.000001419 0.000001563 34 1 0.000000297 -0.000002592 0.000000897 35 1 -0.000000122 0.000002009 -0.000002402 36 1 -0.000000024 0.000001487 -0.000002832 37 1 0.000000166 0.000000672 -0.000004054 38 1 -0.000000321 0.000001539 0.000001804 39 1 -0.000000432 0.000002897 0.000000592 40 1 0.000000243 -0.000001610 -0.000000412 41 1 -0.000000508 0.000003469 0.000000571 42 1 0.000000234 -0.000003133 0.000003163 43 1 0.000000616 -0.000003736 -0.000001800 44 1 -0.000000508 0.000001029 0.000005971 45 1 0.000000447 -0.000002347 -0.000001992 46 1 -0.000000226 0.000001923 -0.000000488 47 1 0.000000236 -0.000000948 -0.000001567 48 1 -0.000000441 0.000003350 -0.000000080 ------------------------------------------------------------------- Cartesian Forces: Max 0.000005971 RMS 0.000001630 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000235 RMS 0.000000047 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 47 DE= 0.00D+00 DEPred=-2.80D-12 R=-0.00D+00 Trust test=-0.00D+00 RLast= 8.93D-06 DXMaxT set to 5.00D-02 ITU= -1 0 0 -1 -1 0 0 -1 0 -1 -1 0 0 -1 0 0 -1 -1 -1 0 ITU= -1 0 0 -1 -1 0 -1 -1 0 0 0 0 0 -1 0 0 0 0 0 -1 ITU= 1 1 0 1 0 0 0 Eigenvalues --- 0.00112 0.00172 0.00399 0.00465 0.00543 Eigenvalues --- 0.00899 0.00957 0.01273 0.01433 0.01496 Eigenvalues --- 0.01588 0.01817 0.01892 0.02083 0.02101 Eigenvalues --- 0.02147 0.02153 0.02172 0.02186 0.02195 Eigenvalues --- 0.02200 0.02207 0.02213 0.02234 0.02252 Eigenvalues --- 0.02270 0.02279 0.02283 0.02301 0.02486 Eigenvalues --- 0.02505 0.02554 0.02773 0.02930 0.03985 Eigenvalues --- 0.04721 0.04935 0.05269 0.05571 0.05645 Eigenvalues --- 0.05721 0.05809 0.06144 0.06679 0.06817 Eigenvalues --- 0.07171 0.08034 0.08425 0.09194 0.10655 Eigenvalues --- 0.12509 0.14669 0.15870 0.15949 0.15974 Eigenvalues --- 0.16000 0.16001 0.16004 0.16004 0.16008 Eigenvalues --- 0.16015 0.16056 0.16097 0.16247 0.17190 Eigenvalues --- 0.17507 0.18365 0.20302 0.20761 0.22009 Eigenvalues --- 0.22446 0.22726 0.23404 0.23932 0.24070 Eigenvalues --- 0.24317 0.24525 0.24887 0.24975 0.24999 Eigenvalues --- 0.25312 0.25422 0.25981 0.26915 0.27380 Eigenvalues --- 0.27614 0.29052 0.29562 0.30567 0.31479 Eigenvalues --- 0.32481 0.33262 0.33881 0.34094 0.34522 Eigenvalues --- 0.34545 0.34581 0.34702 0.34942 0.35038 Eigenvalues --- 0.35420 0.35474 0.35503 0.35601 0.35623 Eigenvalues --- 0.35662 0.35743 0.35939 0.36080 0.36279 Eigenvalues --- 0.37150 0.39354 0.40059 0.41890 0.42320 Eigenvalues --- 0.42534 0.43315 0.44220 0.45707 0.46163 Eigenvalues --- 0.46715 0.46867 0.47343 0.47526 0.47710 Eigenvalues --- 0.48163 0.48619 0.49513 0.50348 0.52478 Eigenvalues --- 0.53148 0.53257 0.54734 0.56798 0.60556 Eigenvalues --- 0.63991 0.65702 1.29291 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 47 46 45 44 43 42 41 40 39 38 RFO step: Lambda=-5.45064938D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.12214449D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00006225 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29779 0.00000 0.00000 0.00000 0.00000 3.29779 R2 3.24217 -0.00000 0.00000 -0.00000 -0.00000 3.24217 R3 2.55464 -0.00000 0.00000 0.00000 0.00000 2.55464 R4 2.53213 -0.00000 0.00000 -0.00000 -0.00000 2.53213 R5 2.65871 -0.00000 0.00000 -0.00000 -0.00000 2.65871 R6 1.83934 -0.00000 0.00000 -0.00000 -0.00000 1.83934 R7 2.54915 -0.00000 0.00000 -0.00000 -0.00000 2.54915 R8 2.74124 -0.00000 0.00000 0.00000 0.00000 2.74124 R9 2.53557 -0.00000 0.00000 0.00000 0.00000 2.53557 R10 2.44885 0.00000 0.00000 -0.00000 -0.00000 2.44885 R11 2.60878 0.00000 0.00000 0.00000 0.00000 2.60879 R12 2.49833 0.00000 0.00000 -0.00000 -0.00000 2.49833 R13 2.49887 -0.00000 0.00000 -0.00000 -0.00000 2.49887 R14 2.56132 0.00000 0.00000 0.00000 0.00000 2.56132 R15 2.18818 -0.00000 0.00000 0.00000 0.00000 2.18818 R16 2.93982 -0.00000 0.00000 0.00000 0.00000 2.93982 R17 2.92475 0.00000 0.00000 0.00000 0.00000 2.92475 R18 2.89469 -0.00000 0.00000 -0.00000 -0.00000 2.89469 R19 2.89268 0.00000 0.00000 -0.00000 -0.00000 2.89268 R20 2.84854 -0.00000 0.00000 -0.00000 -0.00000 2.84854 R21 2.06949 -0.00000 0.00000 0.00000 0.00000 2.06949 R22 2.06506 -0.00000 0.00000 0.00000 0.00000 2.06506 R23 2.05967 0.00000 0.00000 -0.00000 -0.00000 2.05967 R24 2.63332 -0.00000 0.00000 -0.00000 -0.00000 2.63332 R25 2.63704 0.00000 0.00000 0.00000 0.00000 2.63704 R26 2.06065 0.00000 0.00000 -0.00000 -0.00000 2.06065 R27 2.06429 -0.00000 0.00000 0.00000 0.00000 2.06429 R28 2.06364 -0.00000 0.00000 0.00000 0.00000 2.06364 R29 2.61506 0.00000 0.00000 0.00000 0.00000 2.61506 R30 2.63055 -0.00000 0.00000 -0.00000 -0.00000 2.63055 R31 2.04781 0.00000 0.00000 0.00000 0.00000 2.04781 R32 2.58571 -0.00000 0.00000 -0.00000 -0.00000 2.58571 R33 2.78745 -0.00000 0.00000 0.00000 0.00000 2.78745 R34 2.62053 0.00000 0.00000 -0.00000 -0.00000 2.62053 R35 2.04592 -0.00000 0.00000 -0.00000 -0.00000 2.04592 R36 2.61807 -0.00000 0.00000 0.00000 0.00000 2.61807 R37 2.04693 0.00000 0.00000 0.00000 0.00000 2.04693 R38 2.04313 0.00000 0.00000 -0.00000 -0.00000 2.04313 R39 2.04066 -0.00000 0.00000 -0.00000 -0.00000 2.04066 R40 2.64784 -0.00000 0.00000 -0.00000 -0.00000 2.64784 R41 2.64696 -0.00000 0.00000 -0.00000 -0.00000 2.64696 R42 2.04176 -0.00000 0.00000 -0.00000 -0.00000 2.04176 R43 2.61873 -0.00000 0.00000 0.00000 0.00000 2.61873 R44 2.04957 -0.00000 0.00000 -0.00000 -0.00000 2.04957 R45 2.62070 0.00000 0.00000 0.00000 0.00000 2.62070 R46 2.04771 -0.00000 0.00000 -0.00000 -0.00000 2.04771 R47 2.64579 0.00000 0.00000 -0.00000 -0.00000 2.64579 R48 2.04869 0.00000 0.00000 -0.00000 -0.00000 2.04869 R49 2.64388 0.00000 0.00000 -0.00000 -0.00000 2.64388 R50 2.04886 0.00000 0.00000 -0.00000 -0.00000 2.04886 R51 2.71763 0.00000 0.00000 0.00000 0.00000 2.71763 A1 1.56070 -0.00000 0.00000 -0.00000 -0.00000 1.56070 A2 1.87626 -0.00000 0.00000 -0.00000 -0.00000 1.87626 A3 2.09755 0.00000 0.00000 -0.00000 -0.00000 2.09755 A4 1.91305 0.00000 0.00000 0.00000 0.00000 1.91305 A5 2.26402 -0.00000 0.00000 0.00000 0.00000 2.26402 A6 1.95065 -0.00000 0.00000 0.00000 0.00000 1.95065 A7 1.79294 -0.00000 0.00000 0.00000 0.00000 1.79294 A8 1.79177 -0.00000 0.00000 -0.00000 -0.00000 1.79177 A9 1.87158 0.00000 0.00000 0.00000 0.00000 1.87158 A10 1.90138 0.00000 0.00000 -0.00000 -0.00000 1.90138 A11 1.92961 -0.00000 0.00000 0.00000 0.00000 1.92961 A12 1.92125 -0.00000 0.00000 -0.00000 -0.00000 1.92125 A13 1.91053 0.00000 0.00000 -0.00000 -0.00000 1.91052 A14 1.92867 0.00000 0.00000 0.00000 0.00000 1.92867 A15 1.94042 0.00000 0.00000 0.00000 0.00000 1.94042 A16 1.94841 -0.00000 0.00000 -0.00000 -0.00000 1.94841 A17 1.85779 0.00000 0.00000 -0.00000 -0.00000 1.85779 A18 1.92060 0.00000 0.00000 0.00000 0.00000 1.92060 A19 1.91218 -0.00000 0.00000 0.00000 0.00000 1.91218 A20 1.88230 0.00000 0.00000 0.00000 0.00000 1.88230 A21 1.92779 0.00000 0.00000 0.00000 0.00000 1.92779 A22 1.89952 -0.00000 0.00000 -0.00000 -0.00000 1.89952 A23 1.87792 -0.00000 0.00000 -0.00000 -0.00000 1.87792 A24 1.89321 -0.00000 0.00000 -0.00000 -0.00000 1.89321 A25 1.95321 -0.00000 0.00000 0.00000 0.00000 1.95321 A26 1.91160 0.00000 0.00000 -0.00000 -0.00000 1.91160 A27 2.13273 0.00000 0.00000 0.00000 0.00000 2.13273 A28 2.11511 -0.00000 0.00000 -0.00000 -0.00000 2.11511 A29 2.03535 0.00000 0.00000 -0.00000 -0.00000 2.03534 A30 1.91670 -0.00000 0.00000 0.00000 0.00000 1.91670 A31 1.92914 0.00000 0.00000 0.00000 0.00000 1.92914 A32 1.91892 0.00000 0.00000 -0.00000 -0.00000 1.91892 A33 1.90342 -0.00000 0.00000 -0.00000 -0.00000 1.90342 A34 1.89931 -0.00000 0.00000 -0.00000 -0.00000 1.89931 A35 1.89591 -0.00000 0.00000 -0.00000 -0.00000 1.89591 A36 1.98871 0.00000 0.00000 -0.00000 -0.00000 1.98871 A37 2.11410 -0.00000 0.00000 0.00000 0.00000 2.11410 A38 2.18037 0.00000 0.00000 0.00000 0.00000 2.18037 A39 2.07456 0.00000 0.00000 -0.00000 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0.00000 -0.00000 -0.00000 2.11011 A59 2.25166 -0.00000 0.00000 0.00000 0.00000 2.25167 A60 2.06680 0.00000 0.00000 0.00000 0.00000 2.06680 A61 2.08225 -0.00000 0.00000 0.00000 0.00000 2.08225 A62 2.13413 -0.00000 0.00000 -0.00000 -0.00000 2.13413 A63 2.11840 -0.00000 0.00000 0.00000 0.00000 2.11840 A64 2.08476 0.00000 0.00000 -0.00000 -0.00000 2.08476 A65 2.08003 0.00000 0.00000 -0.00000 -0.00000 2.08003 A66 2.00136 0.00000 0.00000 -0.00000 -0.00000 2.00136 A67 2.12466 -0.00000 0.00000 0.00000 0.00000 2.12466 A68 2.15715 -0.00000 0.00000 -0.00000 -0.00000 2.15715 A69 2.10624 0.00000 0.00000 0.00000 0.00000 2.10624 A70 2.09957 -0.00000 0.00000 0.00000 0.00000 2.09957 A71 2.07730 -0.00000 0.00000 -0.00000 -0.00000 2.07730 A72 2.10530 0.00000 0.00000 0.00000 0.00000 2.10530 A73 2.07632 0.00000 0.00000 -0.00000 -0.00000 2.07632 A74 2.10155 -0.00000 0.00000 -0.00000 -0.00000 2.10155 A75 2.08706 -0.00000 0.00000 0.00000 0.00000 2.08706 A76 2.10303 0.00000 0.00000 -0.00000 -0.00000 2.10303 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Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000396 0.000006 NO RMS Displacement 0.000062 0.000004 NO Predicted change in Energy=-3.880742D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.754060 -1.556169 2.612416 2 9 0 -3.553500 -0.916301 1.743567 3 9 0 -6.941340 -0.984590 -1.483176 4 8 0 -0.784394 0.301703 -1.226880 5 7 0 -2.197466 2.004081 0.781232 6 7 0 1.567655 -1.039569 0.239322 7 7 0 -1.989667 2.741067 -0.329327 8 7 0 -3.821797 3.467812 0.764242 9 7 0 8.692213 0.789800 -1.727322 10 6 0 -1.505906 -0.181835 -0.120058 11 6 0 -0.868396 -1.541091 0.287580 12 6 0 -1.382542 0.832737 1.042196 13 6 0 -2.976641 -0.398234 -0.489568 14 6 0 -0.781965 -2.492233 -0.908675 15 6 0 0.496940 -1.353674 0.898264 16 6 0 -3.934258 -0.760049 0.455885 17 6 0 -3.422261 -0.242397 -1.802751 18 6 0 2.666613 -0.934886 1.068261 19 6 0 -5.270401 -0.962997 0.158352 20 6 0 -4.754778 -0.437304 -2.155101 21 6 0 -3.298926 2.439999 1.411386 22 6 0 2.412606 -1.177131 2.390774 23 6 0 -5.654073 -0.794275 -1.163518 24 6 0 3.971118 -0.574313 0.481714 25 6 0 -2.987405 3.607760 -0.294667 26 6 0 5.155675 -0.667588 1.224293 27 6 0 4.030141 -0.128900 -0.844981 28 6 0 6.372299 -0.315606 0.661892 29 6 0 5.242505 0.224073 -1.418422 30 6 0 6.417056 0.132564 -0.663779 31 6 0 7.677347 0.496642 -1.253071 32 1 0 -1.521976 -1.972920 1.052864 33 1 0 -0.337296 1.141078 1.123176 34 1 0 -1.711316 0.407151 1.990211 35 1 0 -0.120407 -2.072925 -1.667354 36 1 0 -1.770858 -2.649578 -1.345267 37 1 0 -0.384174 -3.457685 -0.588990 38 1 0 -1.022321 1.238093 -1.344986 39 1 0 -2.696931 0.030370 -2.560248 40 1 0 -5.980197 -1.239386 0.927728 41 1 0 -5.097966 -0.317321 -3.175458 42 1 0 -3.666305 1.987476 2.321992 43 1 0 3.091401 -1.146335 3.230067 44 1 0 -3.109545 4.364484 -1.056128 45 1 0 5.133574 -1.029345 2.246529 46 1 0 3.112433 -0.061568 -1.417235 47 1 0 7.287264 -0.390914 1.238502 48 1 0 5.285705 0.571044 -2.444705 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.440653 0.000000 3 F 8.736119 4.679102 0.000000 4 O 4.534173 4.239698 6.295096 0.000000 5 N 4.973944 3.360587 6.046821 2.987872 0.000000 6 N 2.561325 5.338930 8.681764 3.079106 4.871715 7 N 5.886266 4.485399 6.303250 2.865097 1.348952 8 N 7.042343 4.500168 5.882714 4.818156 2.186606 9 N 9.346184 12.841936 15.735820 9.502355 11.240660 10 C 3.802980 2.864468 5.660959 1.406927 2.463495 11 C 2.835040 3.117698 6.350270 2.386742 3.818162 12 C 3.568967 2.874737 6.370276 2.405927 1.450604 13 C 4.988111 2.363906 4.129154 2.416503 2.827218 14 C 3.953944 4.147210 6.367176 2.812000 5.007621 15 C 1.745117 4.160756 7.818919 2.983006 4.306743 16 C 5.221567 1.351857 3.585097 3.725676 3.280657 17 C 6.217826 3.612165 3.610664 2.754273 3.636448 18 C 2.535403 6.256692 9.941080 4.325075 5.690271 19 C 6.532106 2.337270 2.342461 4.862365 4.316764 20 C 7.370779 4.107569 2.352033 4.143873 4.595896 21 C 5.817089 3.382292 5.776978 4.225592 1.341764 22 C 1.715683 6.006773 10.126247 5.049275 5.827821 23 C 7.476786 3.588654 1.339947 4.991889 4.853965 24 C 3.981632 7.637349 11.095534 5.128508 6.692478 25 C 7.008270 4.994195 6.175422 4.080721 2.086467 26 C 4.700072 8.728186 12.400349 6.498630 7.835994 27 C 4.972263 8.051844 11.023289 4.848816 6.780655 28 C 6.075208 10.002617 13.501920 7.427435 8.878968 29 C 6.289917 9.416386 12.243821 6.030441 7.959905 30 C 6.756833 10.310548 13.430048 7.225411 8.933119 31 C 8.190722 11.709320 14.695340 8.464026 10.194249 32 H 2.790381 2.391778 6.064471 3.303811 4.043094 33 H 3.268644 3.868030 7.411136 2.535194 2.078926 34 H 3.212451 2.281667 6.430748 3.349624 2.061106 35 H 4.398655 4.975770 6.909669 2.504747 5.189579 36 H 4.820167 3.965219 5.433700 3.114031 5.134252 37 H 3.893629 4.684451 7.064857 3.834068 5.915778 38 H 5.159890 4.537338 6.324097 0.973337 2.547255 39 H 6.417390 4.489178 4.495024 2.347188 3.912862 40 H 6.949010 2.580472 2.607907 5.832123 4.985036 41 H 8.323487 5.190468 2.589806 4.773579 5.427449 42 H 5.672864 2.962976 5.834239 4.872549 2.128779 43 H 2.452064 6.813025 11.085879 6.081363 6.625257 44 H 7.964910 5.993503 6.593756 4.684194 3.127184 45 H 4.426235 8.702356 12.637890 6.989893 8.068019 46 H 4.902432 7.426701 10.096270 3.918349 6.106979 47 H 6.777036 10.865233 14.498730 8.468146 9.793121 48 H 7.115850 9.893703 12.363057 6.196914 8.273943 6 7 8 9 10 6 N 0.000000 7 N 5.222175 0.000000 8 N 7.045439 2.254052 0.000000 9 N 7.614040 10.948259 13.037641 0.000000 10 C 3.211174 2.970046 4.411945 10.369619 0.000000 11 C 2.487609 4.469306 5.834286 10.044806 1.555688 12 C 3.585219 2.427221 3.601506 10.448577 1.547711 13 C 4.646850 3.294693 4.151221 11.794303 1.531805 14 C 2.991463 5.402001 6.896475 10.059919 2.546359 15 C 1.295877 4.945411 6.474270 8.868522 2.534083 16 C 5.513264 4.081153 4.240583 12.907214 2.561823 17 C 5.450212 3.622756 4.529319 12.158602 2.550988 18 C 1.380510 6.094820 7.847015 6.862774 4.403306 19 C 6.838964 4.972035 4.700811 14.197980 3.854756 20 C 6.787426 4.591442 4.964167 13.509639 3.842114 21 C 6.096289 2.198837 1.322342 12.504481 3.526224 22 C 2.315515 6.490857 7.942851 7.762795 4.759162 23 C 7.360807 5.159688 5.023831 14.444482 4.321016 24 C 2.460051 6.868805 8.783400 5.387892 5.523944 25 C 6.529271 1.322058 1.355390 12.099870 4.072635 26 C 3.739308 8.067749 9.894856 4.831470 6.813215 27 C 2.840575 6.688849 8.785151 4.832954 5.583559 28 C 4.877222 8.958138 10.874021 3.508883 7.918046 29 C 4.224859 7.734707 9.871547 3.509409 6.884153 30 C 5.070126 8.808469 10.862653 2.596040 7.947817 31 C 6.474219 9.967041 12.046896 1.157933 9.277725 32 H 3.328485 4.934659 5.913886 10.940370 2.141025 33 H 3.027418 2.720305 4.205267 9.475271 2.159022 34 H 3.988767 3.302257 3.914687 11.054405 2.200530 35 H 2.748235 5.334695 7.093145 9.266124 2.808906 36 H 4.030970 5.489906 6.788140 11.020487 2.767868 37 H 3.216057 6.408554 7.849267 10.085520 3.494191 38 H 3.795491 2.055785 4.154221 9.732385 1.936621 39 H 5.212394 3.581216 4.912593 11.444784 2.723619 40 H 7.581813 5.774818 5.181035 15.048139 4.715458 41 H 7.524153 5.207276 5.610443 13.910135 4.717703 42 H 6.394908 3.226222 2.154566 13.060028 3.916228 43 H 3.358237 7.321095 8.669657 7.726151 5.769647 44 H 7.263483 2.101868 2.150597 12.349508 4.910896 45 H 4.092037 8.461182 10.130166 5.636017 7.099416 46 H 2.467186 5.921970 8.080774 5.652869 4.798561 47 H 5.842349 9.916090 11.769704 3.487704 8.899957 48 H 4.860244 7.881298 10.081429 3.488092 7.217811 11 12 13 14 15 11 C 0.000000 12 C 2.543393 0.000000 13 C 2.520868 2.530364 0.000000 14 C 1.530741 3.901540 3.062202 0.000000 15 C 1.507382 2.886790 3.860661 2.489366 0.000000 16 C 3.168258 3.064634 1.393493 3.847003 4.492617 17 C 3.546592 3.661979 1.395461 3.582220 4.887797 18 C 3.670591 4.418238 5.878873 4.269227 2.216250 19 C 4.441682 4.372789 2.449509 4.860366 5.827719 20 C 4.721123 4.817436 2.436658 4.643227 6.143559 21 C 4.797863 2.528264 3.431189 6.003723 5.391089 22 C 3.914188 4.501264 6.160116 4.777148 2.434857 23 C 5.056295 5.075265 2.789211 5.165795 6.511438 24 C 4.938952 5.563776 7.017531 5.310688 3.584805 25 C 5.598202 3.473261 4.010746 6.515434 6.178961 26 C 6.158723 6.710619 8.315313 6.567683 4.720256 27 C 5.222322 5.812342 7.020958 5.361508 4.125831 28 C 7.353203 7.848623 9.419945 7.641197 5.971039 29 C 6.585542 7.093403 8.294841 6.628153 5.511507 30 C 7.535517 8.014631 9.410293 7.666514 6.300528 31 C 8.919399 9.352155 10.718731 8.978416 7.720761 32 H 1.095127 2.809139 2.640981 2.159846 2.117401 33 H 2.859076 1.092781 3.454933 4.186538 2.640136 34 H 2.721234 1.089930 2.898102 4.204006 3.028076 35 H 2.159654 4.168635 3.514234 1.090446 2.735112 36 H 2.170109 4.239963 2.693453 1.092373 3.443212 37 H 2.162448 4.697364 4.011360 1.092032 2.723077 38 H 3.226892 2.448002 2.688619 3.763439 3.749344 39 H 3.731374 3.917782 2.132992 3.571878 4.906902 40 H 5.160554 5.044326 3.426020 5.653637 6.478212 41 H 5.601742 5.737213 3.423532 5.338203 6.998015 42 H 4.941448 2.861271 3.751282 6.230924 5.524752 43 H 4.949146 5.359073 7.156568 5.826113 3.494499 44 H 6.457872 4.456315 4.798138 7.242509 7.037308 45 H 6.334273 6.883134 8.582547 6.862140 4.839565 46 H 4.576284 5.201287 6.168527 4.618777 3.724497 47 H 8.291077 8.757933 10.408363 8.610365 6.866671 48 H 7.056873 7.529441 8.545667 6.968478 6.149167 16 17 18 19 20 16 C 0.000000 17 C 2.373086 0.000000 18 C 6.631521 6.767322 0.000000 19 C 1.383832 2.789410 7.989050 0.000000 20 C 2.755842 1.392028 8.106461 2.427815 0.000000 21 C 3.399549 4.188213 6.862597 4.127612 4.808140 22 C 6.648341 7.246037 1.368299 8.003633 8.519608 23 C 2.362499 2.386246 8.615940 1.386727 1.385422 24 C 7.907600 7.745386 1.475053 9.255339 9.116624 25 C 4.531844 4.157778 7.379778 5.129240 4.790341 26 C 9.122822 9.106304 2.508231 10.484586 10.473319 27 C 8.094582 7.514553 2.483811 9.391617 8.887426 28 C 10.318192 10.100160 3.778988 11.671552 11.478768 29 C 9.417776 8.685821 3.763243 10.696567 10.046183 30 C 10.449885 9.912114 4.266759 11.767446 11.285330 31 C 11.803778 11.137757 5.704849 13.105984 12.499746 32 H 2.765238 3.841917 4.315325 3.983815 4.806263 33 H 4.122826 4.471248 3.651865 5.449177 5.722983 34 H 2.942446 4.211390 4.670901 4.230851 5.211467 35 H 4.558206 3.777752 4.067703 5.575623 4.938679 36 H 3.390394 2.954818 5.334458 4.165601 3.801812 37 H 4.579531 4.587076 4.291654 5.536895 5.538735 38 H 3.964226 2.856766 4.914656 5.015077 4.170669 39 H 3.354519 1.083656 6.547168 3.873024 2.148861 40 H 2.153663 3.872019 8.653311 1.082655 3.413037 41 H 3.838864 2.167470 8.870132 3.400135 1.083191 42 H 3.332124 4.695252 7.086459 3.994966 5.206601 43 H 7.563411 8.280951 2.213269 8.910037 9.542813 44 H 5.406216 4.677455 8.121598 5.875909 5.193429 45 H 9.246865 9.498330 2.735532 10.611672 10.839944 46 H 7.324773 6.548553 2.671915 8.577117 7.910666 47 H 11.254835 11.133967 4.655674 12.617010 12.511174 48 H 9.756688 8.769406 4.633401 10.980007 10.095145 21 22 23 24 25 21 C 0.000000 22 C 6.831136 0.000000 23 C 4.757874 8.823314 0.000000 24 C 7.924891 2.537096 9.767265 0.000000 25 C 2.090772 7.698498 5.219571 8.155583 0.000000 26 C 9.009571 3.024027 11.071058 1.401177 9.321780 27 C 8.087377 3.766340 9.712270 1.400713 7.969406 28 C 10.084032 4.405727 12.173531 2.421790 10.193717 29 C 9.266832 4.947896 10.947028 2.421645 8.969034 30 C 10.199552 5.203961 12.116968 2.791853 10.032801 31 C 11.461001 6.617901 13.394075 4.229960 11.150539 32 H 4.770738 4.231338 4.834850 5.697051 5.925142 33 H 3.246769 3.813510 6.102677 4.681503 3.888171 34 H 2.643485 4.435891 5.189871 5.960611 4.134363 35 H 6.320451 4.866930 5.701776 4.858489 6.509541 36 H 5.986479 5.798920 4.307499 6.372980 6.460498 37 H 6.876042 4.679946 5.932594 5.331867 7.535512 38 H 3.771617 5.620314 5.061282 5.617480 3.252698 39 H 4.684291 7.216512 3.372771 7.354050 4.244402 40 H 4.578319 8.519596 2.162820 9.983482 5.826308 41 H 5.646104 9.387806 2.141177 9.782088 5.306570 42 H 1.081178 6.853657 4.882432 8.263148 3.151686 43 H 7.550210 1.079872 9.793408 2.941862 8.483928 44 H 3.134985 8.548963 5.753168 8.768835 1.080450 45 H 9.156466 2.728794 11.316227 2.161696 9.690754 46 H 7.440730 4.029289 8.800730 2.146219 7.206396 47 H 10.959534 5.070322 13.168546 3.406345 11.131434 48 H 9.594703 5.890049 11.098841 3.406452 9.071310 26 27 28 29 30 26 C 0.000000 27 C 2.416382 0.000000 28 C 1.385771 2.791277 0.000000 29 C 2.790437 1.386813 2.428043 0.000000 30 C 2.407517 2.408020 1.400094 1.399081 0.000000 31 C 3.721772 3.722895 2.455601 2.455624 1.438107 32 H 6.806196 6.150466 8.075836 7.529425 8.390956 33 H 5.783963 4.955905 6.881380 6.199581 7.059149 34 H 6.992657 6.425729 8.223846 7.746478 8.555085 35 H 6.178482 4.656456 7.118202 5.839435 6.972070 36 H 7.649038 6.344737 8.705580 7.579610 8.674484 37 H 6.462396 5.534665 7.555613 6.775161 7.691047 38 H 6.957043 5.257952 7.818053 6.346785 7.551858 39 H 8.744902 6.944134 9.630826 8.023461 9.309768 40 H 11.154485 10.226560 12.389842 11.558338 12.574061 41 H 11.163228 9.422790 12.095133 10.502649 11.794348 42 H 9.278019 8.587435 10.432339 9.821770 10.678468 43 H 2.917800 4.303768 4.248520 5.302237 5.278030 44 H 9.941626 8.438614 10.712619 9.329041 10.431644 45 H 1.084585 3.403792 2.134230 3.874893 3.386333 46 H 3.394078 1.083604 3.874794 2.149139 3.394984 47 H 2.149517 3.875358 1.084118 3.408591 2.156378 48 H 3.874618 2.150693 3.408487 1.084211 2.154975 31 32 33 34 35 31 C 0.000000 32 H 9.800184 0.000000 33 H 8.384292 3.332475 0.000000 34 H 9.933472 2.564997 1.782786 0.000000 35 H 8.220662 3.061696 4.261914 4.696760 0.000000 36 H 9.958703 2.504165 4.745249 4.524661 1.777711 37 H 9.003656 2.488937 4.907375 4.832240 1.774824 38 H 8.731691 4.038557 2.563298 3.505527 3.446768 39 H 10.466698 4.295145 4.513221 4.671197 3.443774 40 H 13.939088 4.519896 6.127571 4.697159 6.462691 41 H 12.944757 5.779915 6.577930 6.219196 5.489318 42 H 11.986747 4.679056 3.638110 2.535643 6.706350 43 H 6.620332 5.167853 4.628953 5.197754 5.929504 44 H 11.461066 6.865195 4.777560 5.186107 7.123817 45 H 4.587659 6.827263 5.991918 6.998695 6.634144 46 H 4.601846 5.588595 4.449795 5.924435 3.815674 47 H 2.673547 8.952090 7.777803 9.065121 8.133066 48 H 2.673103 8.065313 6.683776 8.285750 6.068023 36 37 38 39 40 36 H 0.000000 37 H 1.774228 0.000000 38 H 3.959078 4.798864 0.000000 39 H 3.084787 4.626146 2.395783 0.000000 40 H 4.987353 6.207798 5.990297 4.955613 0.000000 41 H 4.456307 6.226680 4.730837 2.502867 4.297054 42 H 6.208364 6.992566 4.582461 5.348478 4.208409 43 H 6.843609 5.657487 6.598433 8.271467 9.359664 44 H 7.146521 8.296517 3.770180 4.606210 6.601491 45 H 7.949675 6.662023 7.478991 9.249049 11.193715 46 H 5.527160 4.944275 4.334805 5.921455 9.463721 47 H 9.686434 8.461428 8.853095 10.690750 13.298195 48 H 7.834300 7.198740 6.437821 8.001759 11.898383 41 42 43 44 45 41 H 0.000000 42 H 6.130555 0.000000 43 H 10.429945 7.504129 0.000000 44 H 5.510415 4.167954 9.337683 0.000000 45 H 11.601265 9.302944 2.269692 10.389896 0.000000 46 H 8.400441 8.008226 4.772271 7.644171 4.294738 47 H 13.148475 11.261055 4.705556 11.660737 2.462132 48 H 10.447192 10.240418 6.321978 9.316575 4.959040 46 47 48 46 H 0.000000 47 H 4.958893 0.000000 48 H 2.485761 4.300886 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2893849 0.0618055 0.0598615 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3108.1297086398 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : TetraHydroFuran, Eps= 7.425700 Eps(inf)= 1.974025 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-44069.chk" B after Tr= -0.000001 -0.000000 0.000001 Rot= 1.000000 -0.000002 -0.000000 0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 41270043. Iteration 1 A*A^-1 deviation from unit magnitude is 3.44D-15 for 2933. Iteration 1 A*A^-1 deviation from orthogonality is 3.11D-15 for 3603 846. Iteration 1 A^-1*A deviation from unit magnitude is 3.44D-15 for 2933. Iteration 1 A^-1*A deviation from orthogonality is 2.59D-15 for 820 242. Error on total polarization charges = 0.00945 SCF Done: E(RM062X) = -1794.88001253 A.U. after 4 cycles NFock= 4 Conv=0.51D-08 -V/T= 2.0070 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000272 -0.000003202 -0.000002286 2 9 0.000000328 -0.000002465 -0.000000486 3 9 -0.000000347 0.000001208 0.000000038 4 8 -0.000000166 0.000001348 0.000000321 5 7 -0.000000125 -0.000001275 0.000003063 6 7 0.000000347 -0.000000261 -0.000001321 7 7 -0.000000038 0.000000069 0.000003553 8 7 -0.000000097 -0.000001255 0.000004600 9 7 -0.000000480 0.000002687 -0.000000325 10 6 0.000000188 -0.000000062 0.000000531 11 6 0.000000199 -0.000000429 -0.000001579 12 6 0.000000057 -0.000001229 0.000001359 13 6 -0.000000305 0.000000356 -0.000000383 14 6 -0.000000011 0.000000884 -0.000002867 15 6 0.000000345 -0.000000974 -0.000001206 16 6 0.000000073 -0.000000923 0.000000262 17 6 -0.000000202 0.000001915 0.000000363 18 6 -0.000000230 -0.000001139 -0.000001729 19 6 0.000000030 -0.000000616 -0.000000305 20 6 -0.000000600 0.000002186 0.000000359 21 6 0.000000376 -0.000002126 0.000003599 22 6 0.000000731 -0.000002725 -0.000001427 23 6 0.000000255 0.000001082 0.000000064 24 6 0.000000237 -0.000000314 -0.000001208 25 6 -0.000000703 0.000000394 0.000005511 26 6 0.000000566 -0.000001014 -0.000001573 27 6 -0.000000196 0.000001404 -0.000001021 28 6 -0.000000179 -0.000000499 -0.000001135 29 6 -0.000000228 0.000002064 -0.000000283 30 6 -0.000000054 0.000001319 -0.000000978 31 6 -0.000000207 0.000002190 -0.000000582 32 1 0.000000323 -0.000001482 -0.000002000 33 1 0.000000087 -0.000001394 0.000001603 34 1 0.000000280 -0.000002579 0.000000880 35 1 -0.000000095 0.000002047 -0.000002410 36 1 -0.000000015 0.000001531 -0.000002822 37 1 0.000000120 0.000000718 -0.000004080 38 1 -0.000000315 0.000001613 0.000001862 39 1 -0.000000367 0.000002941 0.000000689 40 1 0.000000293 -0.000001635 -0.000000316 41 1 -0.000000490 0.000003489 0.000000559 42 1 0.000000117 -0.000003051 0.000003134 43 1 0.000000694 -0.000003717 -0.000001866 44 1 -0.000000523 0.000001011 0.000005976 45 1 0.000000446 -0.000002448 -0.000001982 46 1 -0.000000154 0.000001969 -0.000000486 47 1 0.000000272 -0.000001006 -0.000001517 48 1 -0.000000509 0.000003397 -0.000000153 ------------------------------------------------------------------- Cartesian Forces: Max 0.000005976 RMS 0.000001639 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000404 RMS 0.000000086 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 48 DE= -1.00D-11 DEPred=-3.88D-11 R= 2.58D-01 Trust test= 2.58D-01 RLast= 2.08D-04 DXMaxT set to 5.00D-02 ITU= 0 -1 0 0 -1 -1 0 0 -1 0 -1 -1 0 0 -1 0 0 -1 -1 -1 ITU= 0 -1 0 0 -1 -1 0 -1 -1 0 0 0 0 0 -1 0 0 0 0 0 ITU= -1 1 1 0 1 0 0 0 Eigenvalues --- 0.00105 0.00259 0.00326 0.00369 0.00590 Eigenvalues --- 0.00847 0.00946 0.01209 0.01452 0.01495 Eigenvalues --- 0.01574 0.01818 0.01947 0.02093 0.02108 Eigenvalues --- 0.02146 0.02153 0.02184 0.02187 0.02194 Eigenvalues --- 0.02199 0.02207 0.02215 0.02234 0.02243 Eigenvalues --- 0.02266 0.02272 0.02282 0.02309 0.02450 Eigenvalues --- 0.02500 0.02581 0.02813 0.02908 0.04036 Eigenvalues --- 0.04838 0.05092 0.05232 0.05530 0.05645 Eigenvalues --- 0.05700 0.05749 0.05954 0.06634 0.06886 Eigenvalues --- 0.07876 0.08335 0.08621 0.09199 0.12129 Eigenvalues --- 0.13530 0.14907 0.15920 0.15963 0.15993 Eigenvalues --- 0.16000 0.16001 0.16004 0.16005 0.16010 Eigenvalues --- 0.16036 0.16072 0.16138 0.16408 0.17239 Eigenvalues --- 0.17375 0.19333 0.20449 0.21192 0.22013 Eigenvalues --- 0.22452 0.22731 0.23267 0.23754 0.24017 Eigenvalues --- 0.24290 0.24385 0.24872 0.24977 0.25002 Eigenvalues --- 0.25328 0.25497 0.25938 0.26924 0.27507 Eigenvalues --- 0.28043 0.29113 0.29612 0.30759 0.31380 Eigenvalues --- 0.32802 0.33249 0.33879 0.33989 0.34213 Eigenvalues --- 0.34561 0.34584 0.34619 0.34941 0.35069 Eigenvalues --- 0.35472 0.35489 0.35526 0.35596 0.35621 Eigenvalues --- 0.35663 0.35733 0.35914 0.36113 0.36299 Eigenvalues --- 0.36776 0.38588 0.40121 0.42045 0.42416 Eigenvalues --- 0.42748 0.43362 0.44250 0.45667 0.45947 Eigenvalues --- 0.46730 0.46832 0.47251 0.47504 0.47709 Eigenvalues --- 0.48178 0.48986 0.49458 0.50056 0.52484 Eigenvalues --- 0.53118 0.53155 0.54751 0.56769 0.60347 Eigenvalues --- 0.64652 0.65578 1.29196 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 48 47 46 45 44 43 42 41 40 39 RFO step: Lambda=-8.89533335D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. 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: 0.58261 0.41739 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00002557 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29779 -0.00000 -0.00000 -0.00000 -0.00000 3.29779 R2 3.24217 0.00000 0.00000 0.00000 0.00000 3.24217 R3 2.55464 -0.00000 -0.00000 -0.00000 -0.00000 2.55464 R4 2.53213 0.00000 0.00000 0.00000 0.00000 2.53213 R5 2.65871 0.00000 0.00000 0.00000 0.00000 2.65871 R6 1.83934 0.00000 0.00000 0.00000 0.00000 1.83934 R7 2.54915 0.00000 0.00000 0.00000 0.00000 2.54915 R8 2.74124 -0.00000 -0.00000 -0.00000 -0.00000 2.74124 R9 2.53557 -0.00000 -0.00000 -0.00000 -0.00000 2.53557 R10 2.44885 0.00000 0.00000 0.00000 0.00000 2.44885 R11 2.60879 -0.00000 -0.00000 -0.00000 -0.00000 2.60878 R12 2.49833 0.00000 0.00000 0.00000 0.00000 2.49833 R13 2.49887 0.00000 0.00000 0.00000 0.00000 2.49887 R14 2.56132 -0.00000 -0.00000 -0.00000 -0.00000 2.56132 R15 2.18818 -0.00000 -0.00000 -0.00000 -0.00000 2.18818 R16 2.93982 0.00000 -0.00000 -0.00000 -0.00000 2.93982 R17 2.92475 0.00000 -0.00000 0.00000 0.00000 2.92475 R18 2.89469 0.00000 0.00000 0.00000 0.00000 2.89469 R19 2.89268 0.00000 0.00000 0.00000 0.00000 2.89268 R20 2.84854 0.00000 0.00000 0.00000 0.00000 2.84854 R21 2.06949 0.00000 -0.00000 -0.00000 -0.00000 2.06949 R22 2.06506 0.00000 -0.00000 0.00000 -0.00000 2.06506 R23 2.05967 -0.00000 0.00000 -0.00000 0.00000 2.05967 R24 2.63332 0.00000 0.00000 0.00000 0.00000 2.63332 R25 2.63704 -0.00000 -0.00000 -0.00000 -0.00000 2.63704 R26 2.06065 0.00000 0.00000 0.00000 0.00000 2.06065 R27 2.06429 -0.00000 -0.00000 -0.00000 -0.00000 2.06429 R28 2.06364 -0.00000 -0.00000 -0.00000 -0.00000 2.06364 R29 2.61506 -0.00000 -0.00000 -0.00000 -0.00000 2.61506 R30 2.63055 0.00000 0.00000 0.00000 0.00000 2.63055 R31 2.04781 -0.00000 -0.00000 -0.00000 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0.00000 0.00000 0.00000 3.14013 D98 -0.00087 0.00000 0.00000 0.00000 0.00000 -0.00087 D99 -0.00176 0.00000 0.00000 0.00000 0.00000 -0.00175 D100 3.14044 0.00000 0.00000 0.00000 0.00000 3.14044 D101 -3.13319 -0.00000 0.00000 0.00000 0.00000 -3.13318 D102 0.02183 0.00000 0.00000 0.00000 0.00000 0.02184 D103 0.00828 -0.00000 0.00000 0.00000 0.00000 0.00828 D104 -3.11989 0.00000 0.00000 0.00000 0.00000 -3.11989 D105 3.13486 0.00000 -0.00000 -0.00000 -0.00000 3.13486 D106 -0.00403 0.00000 -0.00000 -0.00000 -0.00000 -0.00403 D107 -0.00660 -0.00000 -0.00000 -0.00000 -0.00000 -0.00661 D108 3.13769 -0.00000 -0.00000 -0.00000 -0.00000 3.13769 D109 -0.00445 0.00000 -0.00000 0.00000 -0.00000 -0.00445 D110 -3.13934 0.00000 0.00000 -0.00000 0.00000 -3.13934 D111 3.12389 -0.00000 -0.00000 -0.00000 -0.00000 3.12388 D112 -0.01100 -0.00000 -0.00000 -0.00000 -0.00000 -0.01101 D113 0.00115 0.00000 0.00000 0.00000 0.00000 0.00115 D114 -3.13882 0.00000 0.00000 0.00000 0.00000 -3.13882 D115 3.14000 0.00000 0.00000 -0.00000 0.00000 3.14000 D116 0.00003 -0.00000 0.00000 -0.00000 0.00000 0.00003 D117 -0.00112 -0.00000 -0.00000 -0.00000 -0.00000 -0.00112 D118 -3.13950 -0.00000 0.00000 -0.00000 0.00000 -3.13950 D119 3.13381 -0.00000 -0.00000 -0.00000 -0.00000 3.13381 D120 -0.00457 -0.00000 -0.00000 -0.00000 -0.00000 -0.00457 D121 0.00277 -0.00000 0.00000 0.00000 0.00000 0.00277 D122 3.14114 -0.00000 -0.00000 0.00000 -0.00000 3.14114 D123 -3.14044 0.00000 0.00000 0.00000 0.00000 -3.14044 D124 -0.00206 0.00000 -0.00000 0.00000 -0.00000 -0.00206 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 0.000026 0.000004 NO Predicted change in Energy=-2.002270D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.754064 -1.556161 2.612422 2 9 0 -3.553498 -0.916308 1.743570 3 9 0 -6.941340 -0.984603 -1.483170 4 8 0 -0.784395 0.301699 -1.226880 5 7 0 -2.197470 2.004086 0.781220 6 7 0 1.567656 -1.039564 0.239327 7 7 0 -1.989664 2.741068 -0.329341 8 7 0 -3.821801 3.467816 0.764215 9 7 0 8.692214 0.789800 -1.727321 10 6 0 -1.505907 -0.181835 -0.120056 11 6 0 -0.868395 -1.541088 0.287589 12 6 0 -1.382546 0.832743 1.042194 13 6 0 -2.976642 -0.398237 -0.489566 14 6 0 -0.781964 -2.492235 -0.908663 15 6 0 0.496941 -1.353667 0.898271 16 6 0 -3.934257 -0.760056 0.455889 17 6 0 -3.422264 -0.242399 -1.802747 18 6 0 2.666615 -0.934883 1.068263 19 6 0 -5.270399 -0.963007 0.158357 20 6 0 -4.754781 -0.437310 -2.155097 21 6 0 -3.298933 2.440005 1.411366 22 6 0 2.412610 -1.177126 2.390777 23 6 0 -5.654073 -0.794284 -1.163513 24 6 0 3.971120 -0.574312 0.481715 25 6 0 -2.987403 3.607761 -0.294689 26 6 0 5.155682 -0.667634 1.224278 27 6 0 4.030137 -0.128854 -0.844965 28 6 0 6.372307 -0.315653 0.661878 29 6 0 5.242501 0.224121 -1.418406 30 6 0 6.417057 0.132565 -0.663778 31 6 0 7.677348 0.496642 -1.253069 32 1 0 -1.521974 -1.972915 1.052875 33 1 0 -0.337301 1.141085 1.123176 34 1 0 -1.711324 0.407163 1.990209 35 1 0 -0.120403 -2.072930 -1.667342 36 1 0 -1.770856 -2.649579 -1.345257 37 1 0 -0.384175 -3.457686 -0.588975 38 1 0 -1.022320 1.238090 -1.344988 39 1 0 -2.696934 0.030370 -2.560244 40 1 0 -5.980194 -1.239399 0.927733 41 1 0 -5.097970 -0.317326 -3.175453 42 1 0 -3.666317 1.987487 2.321971 43 1 0 3.091408 -1.146327 3.230068 44 1 0 -3.109539 4.364482 -1.056153 45 1 0 5.133585 -1.029431 2.246501 46 1 0 3.112424 -0.061486 -1.417208 47 1 0 7.287277 -0.390998 1.238475 48 1 0 5.285696 0.571127 -2.444677 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.440653 0.000000 3 F 8.736121 4.679102 0.000000 4 O 4.534175 4.239699 6.295096 0.000000 5 N 4.973953 3.360600 6.046820 2.987870 0.000000 6 N 2.561325 5.338928 8.681764 3.079106 4.871717 7 N 5.886271 4.485414 6.303256 2.865095 1.348952 8 N 7.042354 4.500186 5.882712 4.818152 2.186606 9 N 9.346183 12.841937 15.735823 9.502358 11.240662 10 C 3.802982 2.864468 5.660959 1.406927 2.463495 11 C 2.835040 3.117693 6.350270 2.386742 3.818163 12 C 3.568975 2.874742 6.370275 2.405928 1.450604 13 C 4.988114 2.363907 4.129154 2.416503 2.827218 14 C 3.953942 4.147202 6.367176 2.811998 5.007621 15 C 1.745116 4.160753 7.818920 2.983006 4.306746 16 C 5.221568 1.351856 3.585097 3.725677 3.280664 17 C 6.217829 3.612166 3.610664 2.754273 3.636441 18 C 2.535402 6.256691 9.941081 4.325077 5.690277 19 C 6.532107 2.337270 2.342461 4.862365 4.316769 20 C 7.370783 4.107569 2.352033 4.143873 4.595891 21 C 5.817101 3.382307 5.776973 4.225588 1.341764 22 C 1.715684 6.006775 10.126249 5.049278 5.827831 23 C 7.476788 3.588654 1.339948 4.991889 4.853964 24 C 3.981631 7.637349 11.095535 5.128510 6.692483 25 C 7.008277 4.994213 6.175428 4.080719 2.086468 26 C 4.700071 8.728191 12.400351 6.498639 7.836022 27 C 4.972262 8.051839 11.023290 4.848809 6.780634 28 C 6.075207 10.002622 13.501923 7.427443 8.878992 29 C 6.289915 9.416382 12.243822 6.030437 7.959886 30 C 6.756831 10.310549 13.430050 7.225414 8.933123 31 C 8.190720 11.709320 14.695343 8.464029 10.194251 32 H 2.790380 2.391771 6.064472 3.303812 4.043096 33 H 3.268649 3.868033 7.411135 2.535197 2.078926 34 H 3.212464 2.281668 6.430742 3.349624 2.061105 35 H 4.398651 4.975765 6.909672 2.504746 5.189578 36 H 4.820167 3.965210 5.433698 3.114026 5.134248 37 H 3.893627 4.684439 7.064853 3.834068 5.915778 38 H 5.159890 4.537343 6.324101 0.973337 2.547251 39 H 6.417394 4.489178 4.495025 2.347186 3.912851 40 H 6.949010 2.580471 2.607907 5.832124 4.985044 41 H 8.323492 5.190468 2.589806 4.773579 5.427441 42 H 5.672880 2.962989 5.834227 4.872546 2.128780 43 H 2.452066 6.813028 11.085883 6.081366 6.625268 44 H 7.964916 5.993521 6.593766 4.684192 3.127184 45 H 4.426234 8.702365 12.637891 6.989905 8.068063 46 H 4.902431 7.426692 10.096270 3.918332 6.106934 47 H 6.777035 10.865241 14.498733 8.468158 9.793157 48 H 7.115848 9.893696 12.363058 6.196905 8.273908 6 7 8 9 10 6 N 0.000000 7 N 5.222173 0.000000 8 N 7.045440 2.254052 0.000000 9 N 7.614040 10.948256 13.037641 0.000000 10 C 3.211174 2.970048 4.411944 10.369621 0.000000 11 C 2.487609 4.469307 5.834286 10.044807 1.555687 12 C 3.585223 2.427222 3.601506 10.448581 1.547711 13 C 4.646851 3.294698 4.151220 11.794306 1.531806 14 C 2.991462 5.402001 6.896473 10.059920 2.546359 15 C 1.295877 4.945412 6.474273 8.868522 2.534084 16 C 5.513263 4.081164 4.240591 12.907216 2.561823 17 C 5.450214 3.622753 4.529307 12.158606 2.550989 18 C 1.380509 6.094822 7.847021 6.862774 4.403308 19 C 6.838963 4.972046 4.700818 14.197982 3.854756 20 C 6.787428 4.591442 4.964155 13.509643 3.842115 21 C 6.096291 2.198837 1.322343 12.504485 3.526222 22 C 2.315515 6.490863 7.942863 7.762793 4.759166 23 C 7.360807 5.159694 5.023828 14.444485 4.321016 24 C 2.460051 6.868806 8.783406 5.387891 5.523946 25 C 6.529270 1.322059 1.355390 12.099867 4.072636 26 C 3.739305 8.067773 9.894888 4.831470 6.813223 27 C 2.840580 6.688821 8.785125 4.832954 5.583554 28 C 4.877220 8.958159 10.874049 3.508884 7.918054 29 C 4.224862 7.734681 9.871522 3.509408 6.884150 30 C 5.070126 8.808468 10.862655 2.596039 7.947820 31 C 6.474220 9.967039 12.046898 1.157933 9.277728 32 H 3.328485 4.934662 5.913889 10.940371 2.141026 33 H 3.027421 2.720305 4.205267 9.475277 2.159023 34 H 3.988774 3.302257 3.914687 11.054413 2.200530 35 H 2.748231 5.334694 7.093143 9.266123 2.808907 36 H 4.030969 5.489903 6.788134 11.020486 2.767865 37 H 3.216060 6.408554 7.849266 10.085525 3.494191 38 H 3.795489 2.055781 4.154216 9.732385 1.936621 39 H 5.212397 3.581206 4.912574 11.444788 2.723618 40 H 7.581812 5.774831 5.181049 15.048140 4.715458 41 H 7.524156 5.207273 5.610427 13.910140 4.717704 42 H 6.394914 3.226222 2.154566 13.060035 3.916226 43 H 3.358237 7.321102 8.669671 7.726145 5.769651 44 H 7.263480 2.101868 2.150597 12.349502 4.910898 45 H 4.092030 8.461224 10.130220 5.636018 7.099427 46 H 2.467195 5.921914 8.080721 5.652868 4.798548 47 H 5.842346 9.916125 11.769748 3.487705 8.899968 48 H 4.860250 7.881253 10.081384 3.488091 7.217803 11 12 13 14 15 11 C 0.000000 12 C 2.543394 0.000000 13 C 2.520869 2.530363 0.000000 14 C 1.530741 3.901541 3.062202 0.000000 15 C 1.507383 2.886793 3.860662 2.489367 0.000000 16 C 3.168256 3.064636 1.393493 3.846998 4.492616 17 C 3.546596 3.661976 1.395461 3.582224 4.887800 18 C 3.670590 4.418245 5.878874 4.269225 2.216250 19 C 4.441680 4.372789 2.449508 4.860362 5.827719 20 C 4.721127 4.817434 2.436658 4.643231 6.143562 21 C 4.797863 2.528264 3.431185 6.003720 5.391092 22 C 3.914188 4.501274 6.160120 4.777146 2.434857 23 C 5.056296 5.075263 2.789211 5.165794 6.511439 24 C 4.938952 5.563783 7.017533 5.310686 3.584805 25 C 5.598204 3.473261 4.010750 6.515433 6.178962 26 C 6.158719 6.710642 8.315319 6.567667 4.720254 27 C 5.222327 5.812329 7.020956 5.361524 4.125835 28 C 7.353200 7.848643 9.419951 7.641184 5.971037 29 C 6.585547 7.093392 8.294840 6.628167 5.511510 30 C 7.535518 8.014637 9.410296 7.666515 6.300528 31 C 8.919400 9.352160 10.718734 8.978417 7.720762 32 H 1.095127 2.809141 2.640983 2.159847 2.117401 33 H 2.859076 1.092781 3.454934 4.186539 2.640138 34 H 2.721236 1.089930 2.898099 4.204007 3.028083 35 H 2.159654 4.168636 3.514236 1.090446 2.735110 36 H 2.170109 4.239961 2.693449 1.092373 3.443212 37 H 2.162448 4.697365 4.011358 1.092032 2.723080 38 H 3.226891 2.448000 2.688622 3.763439 3.749342 39 H 3.731379 3.917777 2.132991 3.571886 4.906906 40 H 5.160551 5.044327 3.426020 5.653631 6.478210 41 H 5.601746 5.737210 3.423532 5.338209 6.998019 42 H 4.941450 2.861272 3.751276 6.230923 5.524758 43 H 4.949147 5.359084 7.156573 5.826111 3.494499 44 H 6.457873 4.456315 4.798143 7.242508 7.037308 45 H 6.334264 6.883169 8.582555 6.862112 4.839558 46 H 4.576295 5.201256 6.168520 4.618811 3.724503 47 H 8.291072 8.757962 10.408372 8.610345 6.866668 48 H 7.056881 7.529420 8.545663 6.968502 6.149171 16 17 18 19 20 16 C 0.000000 17 C 2.373087 0.000000 18 C 6.631522 6.767324 0.000000 19 C 1.383832 2.789410 7.989050 0.000000 20 C 2.755843 1.392028 8.106463 2.427815 0.000000 21 C 3.399554 4.188201 6.862605 4.127614 4.808127 22 C 6.648343 7.246041 1.368299 8.003636 8.519612 23 C 2.362499 2.386245 8.615941 1.386727 1.385422 24 C 7.907601 7.745389 1.475053 9.255340 9.116627 25 C 4.531857 4.157773 7.379781 5.129253 4.790338 26 C 9.122827 9.106309 2.508230 10.484589 10.473324 27 C 8.094579 7.514553 2.483811 9.391615 8.887428 28 C 10.318197 10.100166 3.778988 11.671556 11.478773 29 C 9.417774 8.685822 3.763243 10.696566 10.046186 30 C 10.449887 9.912118 4.266758 11.767448 11.285334 31 C 11.803780 11.137761 5.704849 13.105986 12.499751 32 H 2.765236 3.841922 4.315324 3.983814 4.806268 33 H 4.122827 4.471247 3.651872 5.449177 5.722983 34 H 2.942443 4.211385 4.670912 4.230847 5.211461 35 H 4.558205 3.777759 4.067697 5.575623 4.938686 36 H 3.390388 2.954820 5.334455 4.165596 3.801814 37 H 4.579523 4.587079 4.291654 5.536887 5.538737 38 H 3.964230 2.856768 4.914655 5.015082 4.170672 39 H 3.354519 1.083656 6.547170 3.873024 2.148861 40 H 2.153663 3.872020 8.653310 1.082655 3.413037 41 H 3.838864 2.167470 8.870135 3.400136 1.083191 42 H 3.332124 4.695238 7.086470 3.994962 5.206585 43 H 7.563415 8.280956 2.213268 8.910041 9.542818 44 H 5.406230 4.677452 8.121599 5.875924 5.193429 45 H 9.246871 9.498336 2.735530 10.611676 10.839948 46 H 7.324767 6.548551 2.671916 8.577113 7.910666 47 H 11.254842 11.133974 4.655674 12.617015 12.511180 48 H 9.756683 8.769405 4.633401 10.980005 10.095146 21 22 23 24 25 21 C 0.000000 22 C 6.831150 0.000000 23 C 4.757868 8.823317 0.000000 24 C 7.924899 2.537095 9.767266 0.000000 25 C 2.090772 7.698507 5.219577 8.155585 0.000000 26 C 9.009603 3.024028 11.071061 1.401177 9.321808 27 C 8.087356 3.766337 9.712270 1.400713 7.969376 28 C 10.084060 4.405726 12.173535 2.421789 10.193741 29 C 9.266814 4.947893 10.947028 2.421645 8.969006 30 C 10.199557 5.203959 12.116970 2.791852 10.032800 31 C 11.461005 6.617899 13.394077 4.229959 11.150537 32 H 4.770741 4.231337 4.834852 5.697051 5.925146 33 H 3.246769 3.813519 6.102677 4.681511 3.888171 34 H 2.643484 4.435906 5.189866 5.960622 4.134364 35 H 6.320449 4.866925 5.701779 4.858484 6.509540 36 H 5.986473 5.798919 4.307497 6.372977 6.460494 37 H 6.876041 4.679945 5.932590 5.331868 7.535512 38 H 3.771611 5.620316 5.061285 5.617480 3.252694 39 H 4.684275 7.216516 3.372771 7.354053 4.244389 40 H 4.578326 8.519597 2.162821 9.983482 5.826325 41 H 5.646088 9.387811 2.141177 9.782091 5.306562 42 H 1.081178 6.853676 4.882420 8.263159 3.151685 43 H 7.550226 1.079872 9.793412 2.941859 8.483938 44 H 3.134985 8.548970 5.753177 8.768834 1.080450 45 H 9.156517 2.728797 11.316230 2.161696 9.690802 46 H 7.440685 4.029285 8.800728 2.146219 7.206338 47 H 10.959576 5.070322 13.168550 3.406345 11.131474 48 H 9.594667 5.890045 11.098841 3.406452 9.071260 26 27 28 29 30 26 C 0.000000 27 C 2.416383 0.000000 28 C 1.385770 2.791278 0.000000 29 C 2.790437 1.386813 2.428044 0.000000 30 C 2.407517 2.408020 1.400094 1.399081 0.000000 31 C 3.721772 3.722895 2.455602 2.455624 1.438107 32 H 6.806191 6.150471 8.075832 7.529429 8.390957 33 H 5.783991 4.955889 6.881404 6.199568 7.059155 34 H 6.992683 6.425722 8.223869 7.746472 8.555094 35 H 6.178463 4.656470 7.118186 5.839448 6.972068 36 H 7.649023 6.344750 8.705567 7.579622 8.674483 37 H 6.462376 5.534691 7.555598 6.775185 7.691051 38 H 6.957056 5.257934 7.818064 6.346771 7.551858 39 H 8.744907 6.944135 9.630832 8.023463 9.309772 40 H 11.154488 10.226558 12.389845 11.558336 12.574062 41 H 11.163232 9.422793 12.095138 10.502653 11.794353 42 H 9.278054 8.587420 10.432370 9.821757 10.678477 43 H 2.917802 4.303761 4.248520 5.302229 5.278024 44 H 9.941652 8.438580 10.712642 9.329008 10.431640 45 H 1.084585 3.403792 2.134231 3.874893 3.386334 46 H 3.394079 1.083604 3.874795 2.149139 3.394984 47 H 2.149517 3.875359 1.084118 3.408592 2.156378 48 H 3.874618 2.150693 3.408487 1.084211 2.154975 31 32 33 34 35 31 C 0.000000 32 H 9.800185 0.000000 33 H 8.384298 3.332475 0.000000 34 H 9.933480 2.564999 1.782786 0.000000 35 H 8.220660 3.061696 4.261916 4.696762 0.000000 36 H 9.958703 2.504167 4.745247 4.524660 1.777711 37 H 9.003660 2.488936 4.907377 4.832243 1.774825 38 H 8.731691 4.038558 2.563297 3.505525 3.446769 39 H 10.466702 4.295150 4.513218 4.671191 3.443785 40 H 13.939089 4.519893 6.127572 4.697155 6.462688 41 H 12.944762 5.779921 6.577928 6.219190 5.489328 42 H 11.986755 4.679060 3.638112 2.535644 6.706349 43 H 6.620326 5.167853 4.628962 5.197770 5.929498 44 H 11.461061 6.865200 4.777559 5.186107 7.123817 45 H 4.587660 6.827252 5.991961 6.998734 6.634113 46 H 4.601846 5.588605 4.449756 5.924413 3.815710 47 H 2.673548 8.952084 7.777838 9.065152 8.133043 48 H 2.673103 8.065320 6.683751 8.285734 6.068047 36 37 38 39 40 36 H 0.000000 37 H 1.774228 0.000000 38 H 3.959074 4.798864 0.000000 39 H 3.084792 4.626153 2.395781 0.000000 40 H 4.987346 6.207788 5.990302 4.955613 0.000000 41 H 4.456312 6.226685 4.730840 2.502869 4.297054 42 H 6.208359 6.992566 4.582456 5.348461 4.208410 43 H 6.843608 5.657486 6.598434 8.271471 9.359667 44 H 7.146517 8.296516 3.770178 4.606198 6.601511 45 H 7.949648 6.661984 7.479011 9.249054 11.193718 46 H 5.527189 4.944325 4.334769 5.921453 9.463716 47 H 9.686414 8.461402 8.853113 10.690757 13.298200 48 H 7.834321 7.198778 6.437796 8.001759 11.898379 41 42 43 44 45 41 H 0.000000 42 H 6.130536 0.000000 43 H 10.429950 7.504151 0.000000 44 H 5.510409 4.167953 9.337690 0.000000 45 H 11.601268 9.302998 2.269704 10.389944 0.000000 46 H 8.400443 8.008189 4.772263 7.644108 4.294738 47 H 13.148480 11.261100 4.705558 11.660776 2.462133 48 H 10.447196 10.240388 6.321968 9.316518 4.959040 46 47 48 46 H 0.000000 47 H 4.958894 0.000000 48 H 2.485760 4.300887 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2893849 0.0618055 0.0598615 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3108.1292827674 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : TetraHydroFuran, Eps= 7.425700 Eps(inf)= 1.974025 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-44069.chk" B after Tr= 0.000000 -0.000000 -0.000001 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= 41270043. Iteration 1 A*A^-1 deviation from unit magnitude is 4.22D-15 for 241. Iteration 1 A*A^-1 deviation from orthogonality is 2.28D-15 for 1616 971. Iteration 1 A^-1*A deviation from unit magnitude is 4.88D-15 for 241. Iteration 1 A^-1*A deviation from orthogonality is 2.66D-15 for 820 242. Error on total polarization charges = 0.00945 SCF Done: E(RM062X) = -1794.88001253 A.U. after 3 cycles NFock= 3 Conv=0.70D-08 -V/T= 2.0070 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000573 -0.000003169 -0.000001883 2 9 0.000000366 -0.000002412 -0.000000404 3 9 -0.000000267 0.000001252 0.000000031 4 8 -0.000000265 0.000001486 0.000000616 5 7 -0.000000295 -0.000000927 0.000002814 6 7 0.000000076 -0.000000211 -0.000001423 7 7 -0.000000315 0.000000190 0.000004006 8 7 -0.000000354 -0.000001203 0.000005191 9 7 -0.000000428 0.000002703 -0.000000328 10 6 -0.000000098 0.000000000 0.000000131 11 6 0.000000108 -0.000000382 -0.000001648 12 6 0.000000092 -0.000001383 0.000001320 13 6 -0.000000168 0.000000298 0.000000116 14 6 0.000000031 0.000001050 -0.000002809 15 6 0.000000303 -0.000001074 -0.000001681 16 6 0.000000349 -0.000000818 -0.000000322 17 6 -0.000000170 0.000001914 0.000000572 18 6 0.000000285 -0.000001120 -0.000001488 19 6 0.000000014 -0.000000629 -0.000000205 20 6 -0.000000306 0.000002264 0.000000292 21 6 0.000000344 -0.000002241 0.000003707 22 6 0.000000460 -0.000002753 -0.000001666 23 6 -0.000000097 0.000000957 0.000000183 24 6 0.000000179 -0.000000298 -0.000001241 25 6 -0.000000002 -0.000000005 0.000004726 26 6 0.000000133 -0.000001104 -0.000001581 27 6 -0.000000185 0.000001267 -0.000000613 28 6 0.000000088 -0.000000343 -0.000001220 29 6 -0.000000322 0.000002078 -0.000000571 30 6 -0.000000193 0.000001229 -0.000000755 31 6 0.000000016 0.000002229 -0.000000687 32 1 0.000000336 -0.000001463 -0.000002027 33 1 0.000000081 -0.000001425 0.000001593 34 1 0.000000292 -0.000002591 0.000000894 35 1 -0.000000139 0.000001989 -0.000002387 36 1 -0.000000004 0.000001490 -0.000002822 37 1 0.000000169 0.000000655 -0.000004060 38 1 -0.000000262 0.000001500 0.000001782 39 1 -0.000000464 0.000002895 0.000000600 40 1 0.000000247 -0.000001616 -0.000000394 41 1 -0.000000515 0.000003473 0.000000560 42 1 0.000000197 -0.000003101 0.000003114 43 1 0.000000611 -0.000003728 -0.000001823 44 1 -0.000000570 0.000001102 0.000005946 45 1 0.000000457 -0.000002330 -0.000001989 46 1 -0.000000224 0.000001902 -0.000000516 47 1 0.000000266 -0.000000927 -0.000001546 48 1 -0.000000432 0.000003328 -0.000000105 ------------------------------------------------------------------- Cartesian Forces: Max 0.000005946 RMS 0.000001630 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000286 RMS 0.000000074 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 49 DE= 1.68D-11 DEPred=-2.00D-11 R=-8.40D-01 Trust test=-8.40D-01 RLast= 8.65D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 0 -1 -1 0 0 -1 0 -1 -1 0 0 -1 0 0 -1 -1 ITU= -1 0 -1 0 0 -1 -1 0 -1 -1 0 0 0 0 0 -1 0 0 0 0 ITU= 0 -1 1 1 0 1 0 0 0 Eigenvalues --- 0.00064 0.00288 0.00293 0.00507 0.00557 Eigenvalues --- 0.00905 0.00941 0.01288 0.01481 0.01501 Eigenvalues --- 0.01571 0.01819 0.01944 0.02093 0.02107 Eigenvalues --- 0.02147 0.02155 0.02182 0.02186 0.02193 Eigenvalues --- 0.02199 0.02207 0.02215 0.02237 0.02246 Eigenvalues --- 0.02267 0.02273 0.02283 0.02310 0.02493 Eigenvalues --- 0.02503 0.02594 0.02806 0.02962 0.04031 Eigenvalues --- 0.04856 0.05157 0.05275 0.05640 0.05659 Eigenvalues --- 0.05719 0.05827 0.06581 0.06808 0.07033 Eigenvalues --- 0.07678 0.08344 0.08423 0.09240 0.12465 Eigenvalues --- 0.14036 0.14735 0.15855 0.15921 0.15986 Eigenvalues --- 0.15999 0.16001 0.16004 0.16006 0.16011 Eigenvalues --- 0.16026 0.16058 0.16082 0.16253 0.17224 Eigenvalues --- 0.17416 0.19356 0.20377 0.21383 0.22009 Eigenvalues --- 0.22522 0.22731 0.23284 0.23866 0.24087 Eigenvalues --- 0.24331 0.24391 0.24872 0.24947 0.24998 Eigenvalues --- 0.25339 0.25449 0.25965 0.26977 0.27511 Eigenvalues --- 0.27927 0.29029 0.29586 0.30650 0.31478 Eigenvalues --- 0.32548 0.33368 0.33860 0.34097 0.34207 Eigenvalues --- 0.34567 0.34579 0.34608 0.34941 0.35146 Eigenvalues --- 0.35430 0.35474 0.35501 0.35601 0.35624 Eigenvalues --- 0.35647 0.35748 0.35899 0.36089 0.36328 Eigenvalues --- 0.37063 0.39143 0.40364 0.42116 0.42382 Eigenvalues --- 0.42679 0.43307 0.44221 0.45764 0.46124 Eigenvalues --- 0.46732 0.46887 0.47291 0.47556 0.47720 Eigenvalues --- 0.48130 0.49044 0.49558 0.49893 0.52380 Eigenvalues --- 0.52957 0.53329 0.54762 0.56678 0.60356 Eigenvalues --- 0.64523 0.65528 1.28872 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 49 48 47 46 45 44 43 42 41 40 RFO step: Lambda=-1.17654839D-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: 0.23043 0.76957 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00001956 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29779 0.00000 0.00000 -0.00000 -0.00000 3.29779 R2 3.24217 -0.00000 -0.00000 0.00000 -0.00000 3.24217 R3 2.55464 0.00000 0.00000 -0.00000 0.00000 2.55464 R4 2.53213 0.00000 -0.00000 0.00000 0.00000 2.53213 R5 2.65871 0.00000 -0.00000 0.00000 -0.00000 2.65871 R6 1.83934 -0.00000 -0.00000 0.00000 -0.00000 1.83934 R7 2.54915 -0.00000 -0.00000 0.00000 0.00000 2.54915 R8 2.74124 -0.00000 0.00000 -0.00000 0.00000 2.74124 R9 2.53557 -0.00000 0.00000 -0.00000 -0.00000 2.53557 R10 2.44885 -0.00000 -0.00000 0.00000 -0.00000 2.44885 R11 2.60878 0.00000 0.00000 -0.00000 0.00000 2.60878 R12 2.49833 -0.00000 -0.00000 0.00000 -0.00000 2.49833 R13 2.49887 0.00000 -0.00000 0.00000 0.00000 2.49887 R14 2.56132 0.00000 0.00000 -0.00000 0.00000 2.56132 R15 2.18818 -0.00000 0.00000 -0.00000 -0.00000 2.18818 R16 2.93982 0.00000 0.00000 -0.00000 -0.00000 2.93982 R17 2.92475 0.00000 -0.00000 0.00000 -0.00000 2.92475 R18 2.89469 -0.00000 -0.00000 0.00000 0.00000 2.89469 R19 2.89268 0.00000 -0.00000 0.00000 0.00000 2.89268 R20 2.84854 0.00000 -0.00000 0.00000 -0.00000 2.84854 R21 2.06949 0.00000 0.00000 0.00000 0.00000 2.06949 R22 2.06506 -0.00000 0.00000 0.00000 0.00000 2.06506 R23 2.05967 0.00000 -0.00000 0.00000 0.00000 2.05967 R24 2.63332 -0.00000 -0.00000 0.00000 -0.00000 2.63332 R25 2.63704 -0.00000 0.00000 -0.00000 -0.00000 2.63704 R26 2.06065 -0.00000 -0.00000 0.00000 0.00000 2.06065 R27 2.06429 -0.00000 0.00000 -0.00000 0.00000 2.06429 R28 2.06364 0.00000 0.00000 -0.00000 0.00000 2.06364 R29 2.61506 0.00000 0.00000 -0.00000 0.00000 2.61506 R30 2.63055 0.00000 -0.00000 0.00000 0.00000 2.63055 R31 2.04781 -0.00000 0.00000 -0.00000 -0.00000 2.04781 R32 2.58571 0.00000 -0.00000 0.00000 0.00000 2.58571 R33 2.78745 -0.00000 -0.00000 0.00000 0.00000 2.78745 R34 2.62054 -0.00000 -0.00000 0.00000 -0.00000 2.62054 R35 2.04592 0.00000 -0.00000 0.00000 0.00000 2.04592 R36 2.61807 0.00000 0.00000 -0.00000 0.00000 2.61807 R37 2.04693 0.00000 -0.00000 0.00000 0.00000 2.04693 R38 2.04313 -0.00000 0.00000 -0.00000 -0.00000 2.04313 R39 2.04066 -0.00000 0.00000 -0.00000 -0.00000 2.04066 R40 2.64784 -0.00000 -0.00000 0.00000 -0.00000 2.64784 R41 2.64696 -0.00000 -0.00000 0.00000 0.00000 2.64696 R42 2.04176 0.00000 0.00000 0.00000 0.00000 2.04176 R43 2.61873 0.00000 0.00000 -0.00000 -0.00000 2.61873 R44 2.04957 -0.00000 -0.00000 0.00000 -0.00000 2.04957 R45 2.62070 0.00000 0.00000 -0.00000 0.00000 2.62070 R46 2.04771 0.00000 0.00000 -0.00000 -0.00000 2.04771 R47 2.64579 0.00000 -0.00000 0.00000 0.00000 2.64579 R48 2.04869 0.00000 -0.00000 0.00000 0.00000 2.04869 R49 2.64388 0.00000 -0.00000 -0.00000 -0.00000 2.64388 R50 2.04886 0.00000 -0.00000 0.00000 0.00000 2.04886 R51 2.71763 0.00000 0.00000 -0.00000 0.00000 2.71763 A1 1.56070 -0.00000 -0.00000 0.00000 -0.00000 1.56070 A2 1.87626 0.00000 0.00000 0.00000 0.00000 1.87626 A3 2.09755 -0.00000 -0.00000 0.00000 0.00000 2.09755 A4 1.91305 0.00000 0.00000 -0.00000 -0.00000 1.91305 A5 2.26402 -0.00000 0.00000 -0.00000 0.00000 2.26402 A6 1.95065 -0.00000 0.00000 -0.00000 0.00000 1.95065 A7 1.79294 0.00000 0.00000 -0.00000 0.00000 1.79294 A8 1.79177 -0.00000 -0.00000 0.00000 0.00000 1.79177 A9 1.87158 0.00000 0.00000 -0.00000 -0.00000 1.87158 A10 1.90138 0.00000 -0.00000 0.00000 0.00000 1.90138 A11 1.92961 -0.00000 0.00000 -0.00000 0.00000 1.92961 A12 1.92125 -0.00000 -0.00000 0.00000 -0.00000 1.92125 A13 1.91053 0.00000 -0.00000 0.00000 0.00000 1.91053 A14 1.92867 0.00000 0.00000 -0.00000 -0.00000 1.92867 A15 1.94042 0.00000 0.00000 -0.00000 0.00000 1.94042 A16 1.94841 -0.00000 -0.00000 0.00000 0.00000 1.94841 A17 1.85779 -0.00000 -0.00000 0.00000 0.00000 1.85779 A18 1.92060 0.00000 0.00000 -0.00000 0.00000 1.92060 A19 1.91218 -0.00000 0.00000 -0.00000 -0.00000 1.91218 A20 1.88230 0.00000 0.00000 -0.00000 -0.00000 1.88230 A21 1.92779 0.00000 0.00000 -0.00000 0.00000 1.92779 A22 1.89952 -0.00000 0.00000 -0.00000 -0.00000 1.89952 A23 1.87792 -0.00000 0.00000 -0.00000 -0.00000 1.87792 A24 1.89321 -0.00000 -0.00000 0.00000 0.00000 1.89321 A25 1.95321 -0.00000 0.00000 -0.00000 -0.00000 1.95321 A26 1.91160 0.00000 -0.00000 0.00000 -0.00000 1.91160 A27 2.13273 -0.00000 0.00000 -0.00000 -0.00000 2.13273 A28 2.11511 0.00000 -0.00000 0.00000 0.00000 2.11511 A29 2.03535 0.00000 -0.00000 0.00000 0.00000 2.03535 A30 1.91670 0.00000 0.00000 -0.00000 0.00000 1.91670 A31 1.92914 -0.00000 0.00000 -0.00000 -0.00000 1.92914 A32 1.91892 0.00000 -0.00000 0.00000 0.00000 1.91892 A33 1.90342 -0.00000 -0.00000 -0.00000 -0.00000 1.90342 A34 1.89931 -0.00000 -0.00000 0.00000 -0.00000 1.89931 A35 1.89591 -0.00000 -0.00000 0.00000 -0.00000 1.89591 A36 1.98871 0.00000 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1.92546 A55 2.13947 0.00000 -0.00000 0.00000 0.00000 2.13947 A56 2.21823 -0.00000 0.00000 -0.00000 -0.00000 2.21823 A57 1.92136 -0.00000 0.00000 -0.00000 0.00000 1.92136 A58 2.11011 0.00000 -0.00000 0.00000 -0.00000 2.11011 A59 2.25167 -0.00000 0.00000 -0.00000 0.00000 2.25167 A60 2.06680 0.00000 0.00000 -0.00000 0.00000 2.06680 A61 2.08225 0.00000 0.00000 -0.00000 -0.00000 2.08225 A62 2.13413 -0.00000 -0.00000 0.00000 0.00000 2.13413 A63 2.11840 -0.00000 0.00000 -0.00000 0.00000 2.11840 A64 2.08476 -0.00000 -0.00000 0.00000 0.00000 2.08476 A65 2.08003 0.00000 -0.00000 0.00000 -0.00000 2.08003 A66 2.00136 -0.00000 -0.00000 -0.00000 -0.00000 2.00136 A67 2.12466 0.00000 0.00000 -0.00000 0.00000 2.12466 A68 2.15715 -0.00000 -0.00000 0.00000 -0.00000 2.15715 A69 2.10624 0.00000 0.00000 0.00000 0.00000 2.10624 A70 2.09957 0.00000 0.00000 -0.00000 0.00000 2.09957 A71 2.07730 -0.00000 -0.00000 -0.00000 -0.00000 2.07730 A72 2.10530 0.00000 0.00000 -0.00000 0.00000 2.10530 A73 2.07632 0.00000 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-0.81657 D7 1.30604 -0.00000 -0.00000 0.00001 0.00000 1.30604 D8 3.02886 0.00000 -0.00000 0.00000 0.00000 3.02886 D9 0.01436 -0.00000 -0.00000 0.00000 -0.00000 0.01436 D10 -1.02057 -0.00000 0.00000 -0.00000 -0.00000 -1.02058 D11 1.05605 0.00000 0.00000 -0.00000 -0.00000 1.05605 D12 3.12599 -0.00000 0.00000 -0.00000 -0.00000 3.12599 D13 1.96516 -0.00000 0.00000 -0.00000 -0.00000 1.96516 D14 -2.24140 0.00000 0.00000 -0.00000 0.00000 -2.24140 D15 -0.17146 0.00000 0.00000 -0.00000 -0.00000 -0.17146 D16 -0.02023 0.00000 -0.00000 0.00000 0.00000 -0.02023 D17 3.12802 0.00000 0.00000 -0.00000 -0.00000 3.12802 D18 -3.01889 -0.00000 -0.00000 -0.00000 -0.00000 -3.01889 D19 0.12936 -0.00000 0.00000 -0.00000 -0.00000 0.12936 D20 -0.00433 -0.00000 -0.00000 0.00000 -0.00000 -0.00433 D21 3.13903 -0.00000 -0.00000 0.00000 -0.00000 3.13903 D22 -0.00073 0.00000 0.00000 -0.00000 0.00000 -0.00073 D23 -3.13471 0.00000 -0.00000 -0.00000 -0.00000 -3.13471 D24 -0.00427 0.00000 0.00000 -0.00000 0.00000 -0.00427 D25 3.13202 -0.00000 -0.00000 0.00000 0.00000 3.13202 D26 0.01625 0.00000 0.00000 -0.00000 -0.00000 0.01625 D27 -3.13238 0.00000 0.00000 -0.00000 0.00000 -3.13238 D28 -0.00734 -0.00000 -0.00000 0.00000 0.00000 -0.00734 D29 3.13967 0.00000 0.00000 -0.00000 0.00000 3.13967 D30 -0.92326 -0.00000 -0.00000 -0.00000 -0.00000 -0.92326 D31 1.22879 0.00000 0.00000 -0.00000 -0.00000 1.22878 D32 -3.00466 -0.00000 -0.00000 -0.00000 -0.00000 -3.00466 D33 -2.98929 -0.00000 0.00000 -0.00000 -0.00000 -2.98930 D34 -0.83725 0.00000 0.00000 -0.00000 -0.00000 -0.83725 D35 1.21249 -0.00000 0.00000 -0.00000 -0.00000 1.21249 D36 1.17067 0.00000 0.00000 -0.00000 -0.00000 1.17066 D37 -2.96047 0.00000 0.00000 -0.00000 -0.00000 -2.96048 D38 -0.91073 -0.00000 0.00000 -0.00000 -0.00000 -0.91073 D39 1.29141 0.00000 0.00000 -0.00000 -0.00000 1.29141 D40 -0.78904 -0.00000 0.00000 -0.00000 -0.00000 -0.78904 D41 -2.89992 0.00000 0.00000 -0.00000 -0.00000 -2.89992 D42 -2.94416 0.00000 0.00000 -0.00000 -0.00000 -2.94416 D43 1.25858 -0.00000 0.00000 -0.00000 -0.00000 1.25857 D44 -0.85231 0.00000 0.00000 -0.00000 -0.00000 -0.85231 D45 -0.83177 0.00000 0.00000 -0.00000 -0.00000 -0.83177 D46 -2.91222 -0.00000 0.00000 -0.00000 -0.00000 -2.91222 D47 1.26008 0.00000 0.00000 -0.00000 -0.00000 1.26008 D48 -3.04066 0.00000 0.00000 -0.00001 -0.00000 -3.04066 D49 0.10282 -0.00000 0.00001 -0.00001 -0.00000 0.10282 D50 1.18452 -0.00000 0.00000 -0.00001 -0.00000 1.18452 D51 -1.95518 -0.00000 0.00000 -0.00001 -0.00000 -1.95519 D52 -0.93423 0.00000 0.00000 -0.00001 -0.00000 -0.93423 D53 2.20925 0.00000 0.00001 -0.00001 -0.00000 2.20925 D54 1.10735 -0.00000 -0.00000 0.00000 -0.00000 1.10735 D55 -0.99352 -0.00000 -0.00000 0.00000 0.00000 -0.99352 D56 -3.08649 -0.00000 -0.00000 0.00000 0.00000 -3.08649 D57 -1.06053 0.00000 -0.00000 0.00000 -0.00000 -1.06053 D58 3.12178 0.00000 -0.00000 0.00000 -0.00000 3.12178 D59 1.02882 0.00000 -0.00000 0.00000 -0.00000 1.02882 D60 -3.12724 -0.00000 -0.00000 0.00000 -0.00000 -3.12724 D61 1.05507 -0.00000 -0.00000 0.00000 0.00000 1.05507 D62 -1.03790 -0.00000 -0.00000 0.00000 0.00000 -1.03790 D63 1.86212 -0.00000 -0.00000 0.00000 -0.00000 1.86212 D64 -1.28136 -0.00000 -0.00000 -0.00000 -0.00000 -1.28136 D65 -2.25781 -0.00000 -0.00000 0.00000 -0.00000 -2.25781 D66 0.88189 -0.00000 0.00000 -0.00000 -0.00000 0.88189 D67 -0.17279 -0.00000 -0.00000 0.00000 -0.00000 -0.17280 D68 2.96691 -0.00000 0.00000 -0.00000 -0.00000 2.96691 D69 0.00795 -0.00000 0.00000 -0.00000 -0.00000 0.00795 D70 3.14096 -0.00000 0.00000 -0.00000 -0.00000 3.14096 D71 -3.13545 0.00000 -0.00000 0.00000 0.00000 -3.13545 D72 -0.00244 -0.00000 -0.00000 0.00000 0.00000 -0.00244 D73 3.13989 0.00000 -0.00000 0.00000 0.00000 3.13989 D74 0.00724 0.00000 -0.00000 0.00000 -0.00000 0.00724 D75 0.00009 0.00000 0.00000 -0.00000 -0.00000 0.00009 D76 -3.13256 -0.00000 0.00000 -0.00000 -0.00000 -3.13256 D77 3.13615 -0.00000 0.00000 -0.00000 -0.00000 3.13615 D78 -0.00367 -0.00000 0.00000 -0.00000 -0.00000 -0.00367 D79 0.00303 -0.00000 0.00000 -0.00000 -0.00000 0.00303 D80 -3.13680 0.00000 0.00000 -0.00000 -0.00000 -3.13680 D81 0.00149 -0.00000 0.00000 0.00000 0.00000 0.00149 D82 -3.13981 -0.00000 0.00000 -0.00000 -0.00000 -3.13981 D83 3.13398 0.00000 -0.00000 0.00000 0.00000 3.13398 D84 -0.00732 0.00000 -0.00000 0.00000 0.00000 -0.00732 D85 0.00540 0.00000 -0.00000 0.00000 -0.00000 0.00540 D86 -3.12625 0.00000 -0.00000 -0.00000 -0.00000 -3.12625 D87 3.13872 0.00000 0.00000 0.00000 0.00000 3.13872 D88 0.00707 -0.00000 -0.00000 0.00000 -0.00000 0.00707 D89 -2.95524 -0.00000 -0.00003 0.00000 -0.00003 -2.95527 D90 0.18649 -0.00000 -0.00003 0.00000 -0.00003 0.18646 D91 0.19494 -0.00000 -0.00003 -0.00000 -0.00003 0.19491 D92 -2.94652 -0.00000 -0.00003 -0.00000 -0.00003 -2.94656 D93 3.14089 0.00000 0.00000 -0.00000 0.00000 3.14089 D94 -0.00129 0.00000 0.00000 0.00000 0.00000 -0.00129 D95 -0.00247 0.00000 0.00000 -0.00000 0.00000 -0.00247 D96 3.13853 -0.00000 -0.00000 0.00000 0.00000 3.13853 D97 3.14013 -0.00000 -0.00000 0.00000 -0.00000 3.14013 D98 -0.00087 -0.00000 -0.00000 0.00000 -0.00000 -0.00087 D99 -0.00175 0.00000 -0.00000 0.00000 0.00000 -0.00175 D100 3.14044 0.00000 -0.00000 0.00000 0.00000 3.14044 D101 -3.13318 0.00000 -0.00000 -0.00000 -0.00000 -3.13319 D102 0.02184 -0.00000 -0.00000 0.00000 -0.00000 0.02183 D103 0.00828 0.00000 -0.00000 -0.00000 -0.00000 0.00828 D104 -3.11989 -0.00000 -0.00000 0.00000 -0.00000 -3.11989 D105 3.13486 0.00000 0.00000 0.00000 0.00000 3.13486 D106 -0.00403 -0.00000 0.00000 0.00000 0.00000 -0.00403 D107 -0.00661 0.00000 0.00000 -0.00000 0.00000 -0.00660 D108 3.13769 -0.00000 0.00000 -0.00000 0.00000 3.13769 D109 -0.00445 -0.00000 0.00000 0.00000 0.00000 -0.00445 D110 -3.13934 -0.00000 -0.00000 0.00000 -0.00000 -3.13934 D111 3.12388 -0.00000 0.00000 -0.00000 0.00000 3.12389 D112 -0.01101 0.00000 0.00000 -0.00000 0.00000 -0.01101 D113 0.00115 -0.00000 -0.00000 0.00000 -0.00000 0.00115 D114 -3.13882 -0.00000 -0.00000 0.00000 -0.00000 -3.13882 D115 3.14000 0.00000 -0.00000 0.00000 -0.00000 3.14000 D116 0.00003 0.00000 -0.00000 0.00000 -0.00000 0.00003 D117 -0.00112 0.00000 0.00000 -0.00000 0.00000 -0.00112 D118 -3.13950 0.00000 -0.00000 -0.00000 -0.00000 -3.13950 D119 3.13381 0.00000 0.00000 -0.00000 0.00000 3.13381 D120 -0.00457 0.00000 0.00000 -0.00000 0.00000 -0.00457 D121 0.00277 0.00000 -0.00000 0.00000 -0.00000 0.00277 D122 3.14114 0.00000 0.00000 0.00000 0.00000 3.14114 D123 -3.14044 0.00000 -0.00000 0.00000 -0.00000 -3.14044 D124 -0.00206 0.00000 0.00000 0.00000 0.00000 -0.00206 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000130 0.000006 NO RMS Displacement 0.000020 0.000004 NO Predicted change in Energy=-3.272458D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.754064 -1.556160 2.612420 2 9 0 -3.553499 -0.916320 1.743565 3 9 0 -6.941338 -0.984602 -1.483180 4 8 0 -0.784394 0.301707 -1.226874 5 7 0 -2.197475 2.004084 0.781230 6 7 0 1.567656 -1.039562 0.239325 7 7 0 -1.989666 2.741072 -0.329327 8 7 0 -3.821807 3.467813 0.764228 9 7 0 8.692217 0.789786 -1.727329 10 6 0 -1.505907 -0.181832 -0.120053 11 6 0 -0.868394 -1.541086 0.287587 12 6 0 -1.382551 0.832741 1.042201 13 6 0 -2.976641 -0.398235 -0.489567 14 6 0 -0.781963 -2.492229 -0.908668 15 6 0 0.496942 -1.353666 0.898269 16 6 0 -3.934257 -0.760061 0.455884 17 6 0 -3.422262 -0.242390 -1.802748 18 6 0 2.666616 -0.934881 1.068262 19 6 0 -5.270399 -0.963012 0.158349 20 6 0 -4.754778 -0.437301 -2.155101 21 6 0 -3.298940 2.440000 1.411375 22 6 0 2.412611 -1.177125 2.390776 23 6 0 -5.654071 -0.794282 -1.163520 24 6 0 3.971121 -0.574312 0.481713 25 6 0 -2.987405 3.607764 -0.294672 26 6 0 5.155680 -0.667601 1.224287 27 6 0 4.030142 -0.128890 -0.844979 28 6 0 6.372304 -0.315623 0.661885 29 6 0 5.242507 0.224080 -1.418421 30 6 0 6.417059 0.132558 -0.663783 31 6 0 7.677351 0.496632 -1.253076 32 1 0 -1.521972 -1.972916 1.052872 33 1 0 -0.337306 1.141083 1.123187 34 1 0 -1.711331 0.407156 1.990213 35 1 0 -0.120403 -2.072922 -1.667346 36 1 0 -1.770855 -2.649573 -1.345262 37 1 0 -0.384174 -3.457681 -0.588982 38 1 0 -1.022319 1.238098 -1.344978 39 1 0 -2.696931 0.030386 -2.560242 40 1 0 -5.980194 -1.239410 0.927723 41 1 0 -5.097966 -0.317311 -3.175457 42 1 0 -3.666327 1.987476 2.321977 43 1 0 3.091408 -1.146330 3.230067 44 1 0 -3.109540 4.364490 -1.056134 45 1 0 5.133580 -1.029367 2.246521 46 1 0 3.112433 -0.061548 -1.417230 47 1 0 7.287271 -0.390942 1.238492 48 1 0 5.285706 0.571059 -2.444702 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.440654 0.000000 3 F 8.736122 4.679102 0.000000 4 O 4.534171 4.239699 6.295096 0.000000 5 N 4.973950 3.360603 6.046821 2.987870 0.000000 6 N 2.561325 5.338929 8.681764 3.079105 4.871720 7 N 5.886267 4.485418 6.303259 2.865096 1.348952 8 N 7.042352 4.500191 5.882713 4.818152 2.186606 9 N 9.346184 12.841942 15.735822 9.502359 11.240675 10 C 3.802980 2.864468 5.660959 1.406927 2.463495 11 C 2.835040 3.117690 6.350270 2.386742 3.818163 12 C 3.568972 2.874743 6.370274 2.405928 1.450604 13 C 4.988114 2.363907 4.129154 2.416504 2.827219 14 C 3.953943 4.147197 6.367174 2.812000 5.007621 15 C 1.745116 4.160754 7.818920 2.983005 4.306746 16 C 5.221569 1.351856 3.585097 3.725677 3.280665 17 C 6.217829 3.612165 3.610664 2.754273 3.636440 18 C 2.535402 6.256693 9.941082 4.325075 5.690280 19 C 6.532109 2.337270 2.342461 4.862365 4.316770 20 C 7.370783 4.107569 2.352033 4.143873 4.595890 21 C 5.817100 3.382312 5.776972 4.225588 1.341764 22 C 1.715684 6.006777 10.126251 5.049275 5.827831 23 C 7.476790 3.588654 1.339948 4.991889 4.853964 24 C 3.981631 7.637352 11.095535 5.128509 6.692489 25 C 7.008274 4.994218 6.175432 4.080720 2.086468 26 C 4.700071 8.728191 12.400351 6.498633 7.836011 27 C 4.972263 8.051847 11.023290 4.848816 6.780660 28 C 6.075207 10.002622 13.501922 7.427438 8.878986 29 C 6.289917 9.416390 12.243822 6.030444 7.959912 30 C 6.756832 10.310553 13.430049 7.225414 8.933133 31 C 8.190721 11.709325 14.695341 8.464030 10.194263 32 H 2.790380 2.391768 6.064474 3.303812 4.043096 33 H 3.268643 3.868033 7.411135 2.535198 2.078926 34 H 3.212464 2.281668 6.430741 3.349624 2.061105 35 H 4.398652 4.975760 6.909668 2.504748 5.189579 36 H 4.820167 3.965203 5.433695 3.114028 5.134247 37 H 3.893629 4.684434 7.064851 3.834069 5.915778 38 H 5.159886 4.537344 6.324103 0.973337 2.547251 39 H 6.417393 4.489178 4.495025 2.347186 3.912849 40 H 6.949012 2.580471 2.607907 5.832124 4.985046 41 H 8.323493 5.190468 2.589806 4.773579 5.427440 42 H 5.672881 2.962993 5.834224 4.872546 2.128780 43 H 2.452065 6.813031 11.085885 6.081363 6.625269 44 H 7.964912 5.993527 6.593771 4.684192 3.127185 45 H 4.426234 8.702361 12.637891 6.989896 8.068039 46 H 4.902433 7.426703 10.096271 3.918348 6.106978 47 H 6.777034 10.865239 14.498732 8.468150 9.793142 48 H 7.115850 9.893706 12.363058 6.196916 8.273946 6 7 8 9 10 6 N 0.000000 7 N 5.222175 0.000000 8 N 7.045443 2.254052 0.000000 9 N 7.614040 10.948267 13.037656 0.000000 10 C 3.211176 2.970049 4.411945 10.369624 0.000000 11 C 2.487609 4.469308 5.834287 10.044806 1.555687 12 C 3.585227 2.427222 3.601506 10.448592 1.547711 13 C 4.646851 3.294700 4.151221 11.794308 1.531806 14 C 2.991461 5.402002 6.896473 10.059916 2.546359 15 C 1.295877 4.945411 6.474274 8.868522 2.534084 16 C 5.513264 4.081167 4.240595 12.907219 2.561823 17 C 5.450214 3.622754 4.529306 12.158605 2.550989 18 C 1.380509 6.094822 7.847024 6.862774 4.403308 19 C 6.838963 4.972049 4.700821 14.197983 3.854756 20 C 6.787428 4.591443 4.964154 13.509641 3.842115 21 C 6.096295 2.198837 1.322343 12.504499 3.526222 22 C 2.315515 6.490860 7.942863 7.762794 4.759165 23 C 7.360807 5.159697 5.023830 14.444484 4.321016 24 C 2.460051 6.868809 8.783411 5.387892 5.523948 25 C 6.529272 1.322059 1.355390 12.099879 4.072637 26 C 3.739307 8.067759 9.894876 4.831470 6.813220 27 C 2.840577 6.688847 8.785154 4.832954 5.583562 28 C 4.877221 8.958149 10.874041 3.508884 7.918052 29 C 4.224860 7.734708 9.871552 3.509408 6.884157 30 C 5.070126 8.808476 10.862666 2.596039 7.947822 31 C 6.474220 9.967048 12.046911 1.157933 9.277731 32 H 3.328485 4.934662 5.913889 10.940370 2.141026 33 H 3.027426 2.720304 4.205267 9.475291 2.159023 34 H 3.988779 3.302257 3.914687 11.054425 2.200530 35 H 2.748231 5.334696 7.093144 9.266119 2.808907 36 H 4.030968 5.489905 6.788134 11.020482 2.767865 37 H 3.216059 6.408555 7.849266 10.085518 3.494191 38 H 3.795488 2.055782 4.154216 9.732388 1.936621 39 H 5.212396 3.581206 4.912571 11.444786 2.723619 40 H 7.581812 5.774835 5.181054 15.048142 4.715458 41 H 7.524155 5.207273 5.610424 13.910136 4.717704 42 H 6.394919 3.226222 2.154566 13.060051 3.916226 43 H 3.358236 7.321099 8.669672 7.726149 5.769651 44 H 7.263481 2.101868 2.150597 12.349513 4.910899 45 H 4.092034 8.461196 10.130191 5.636018 7.099421 46 H 2.467190 5.921962 8.080769 5.652868 4.798563 47 H 5.842348 9.916104 11.769729 3.487705 8.899963 48 H 4.860246 7.881295 10.081429 3.488092 7.217814 11 12 13 14 15 11 C 0.000000 12 C 2.543394 0.000000 13 C 2.520869 2.530363 0.000000 14 C 1.530741 3.901541 3.062200 0.000000 15 C 1.507383 2.886795 3.860663 2.489367 0.000000 16 C 3.168255 3.064636 1.393493 3.846994 4.492616 17 C 3.546597 3.661975 1.395461 3.582225 4.887800 18 C 3.670591 4.418248 5.878875 4.269225 2.216250 19 C 4.441679 4.372789 2.449508 4.860358 5.827719 20 C 4.721127 4.817433 2.436658 4.643230 6.143562 21 C 4.797863 2.528264 3.431185 6.003720 5.391094 22 C 3.914188 4.501274 6.160120 4.777147 2.434857 23 C 5.056296 5.075263 2.789211 5.165792 6.511439 24 C 4.938952 5.563788 7.017534 5.310685 3.584805 25 C 5.598204 3.473261 4.010752 6.515435 6.178962 26 C 6.158722 6.710636 8.315317 6.567676 4.720255 27 C 5.222324 5.812351 7.020960 5.361510 4.125833 28 C 7.353202 7.848640 9.419949 7.641191 5.971038 29 C 6.585544 7.093413 8.294844 6.628154 5.511508 30 C 7.535517 8.014646 9.410298 7.666512 6.300528 31 C 8.919400 9.352170 10.718735 8.978413 7.720762 32 H 1.095127 2.809139 2.640984 2.159847 2.117401 33 H 2.859076 1.092781 3.454934 4.186540 2.640138 34 H 2.721236 1.089930 2.898098 4.204006 3.028086 35 H 2.159654 4.168637 3.514233 1.090446 2.735110 36 H 2.170109 4.239960 2.693447 1.092373 3.443212 37 H 2.162448 4.697365 4.011357 1.092032 2.723080 38 H 3.226891 2.448000 2.688622 3.763440 3.749340 39 H 3.731381 3.917776 2.132991 3.571889 4.906906 40 H 5.160550 5.044327 3.426020 5.653626 6.478210 41 H 5.601747 5.737209 3.423532 5.338210 6.998019 42 H 4.941449 2.861272 3.751275 6.230921 5.524761 43 H 4.949147 5.359084 7.156573 5.826111 3.494499 44 H 6.457874 4.456316 4.798146 7.242510 7.037308 45 H 6.334269 6.883152 8.582551 6.862130 4.839562 46 H 4.576289 5.201291 6.168529 4.618785 3.724500 47 H 8.291075 8.757952 10.408368 8.610356 6.866670 48 H 7.056877 7.529450 8.545669 6.968482 6.149169 16 17 18 19 20 16 C 0.000000 17 C 2.373087 0.000000 18 C 6.631523 6.767324 0.000000 19 C 1.383832 2.789410 7.989051 0.000000 20 C 2.755843 1.392028 8.106463 2.427815 0.000000 21 C 3.399556 4.188199 6.862609 4.127616 4.808125 22 C 6.648345 7.246041 1.368299 8.003637 8.519613 23 C 2.362499 2.386245 8.615941 1.386727 1.385422 24 C 7.907602 7.745388 1.475053 9.255341 9.116626 25 C 4.531861 4.157774 7.379782 5.129258 4.790339 26 C 9.122826 9.106307 2.508231 10.484589 10.473322 27 C 8.094584 7.514555 2.483811 9.391618 8.887428 28 C 10.318196 10.100164 3.778988 11.671555 11.478771 29 C 9.417779 8.685823 3.763243 10.696569 10.046185 30 C 10.449889 9.912117 4.266759 11.767449 11.285332 31 C 11.803782 11.137760 5.704849 13.105987 12.499749 32 H 2.765236 3.841924 4.315324 3.983814 4.806270 33 H 4.122827 4.471247 3.651875 5.449178 5.722983 34 H 2.942442 4.211383 4.670918 4.230846 5.211459 35 H 4.558201 3.777758 4.067697 5.575618 4.938683 36 H 3.390382 2.954821 5.334455 4.165590 3.801813 37 H 4.579519 4.587080 4.291654 5.536883 5.538737 38 H 3.964231 2.856768 4.914653 5.015083 4.170673 39 H 3.354519 1.083656 6.547169 3.873024 2.148861 40 H 2.153663 3.872020 8.653312 1.082655 3.413037 41 H 3.838864 2.167470 8.870134 3.400136 1.083191 42 H 3.332124 4.695235 7.086476 3.994961 5.206582 43 H 7.563416 8.280956 2.213269 8.910043 9.542819 44 H 5.406235 4.677453 8.121599 5.875930 5.193431 45 H 9.246868 9.498333 2.735531 10.611674 10.839946 46 H 7.324775 6.548555 2.671916 8.577118 7.910667 47 H 11.254840 11.133970 4.655674 12.617014 12.511177 48 H 9.756690 8.769407 4.633401 10.980009 10.095146 21 22 23 24 25 21 C 0.000000 22 C 6.831151 0.000000 23 C 4.757868 8.823318 0.000000 24 C 7.924906 2.537096 9.767266 0.000000 25 C 2.090772 7.698505 5.219580 8.155588 0.000000 26 C 9.009593 3.024027 11.071060 1.401177 9.321793 27 C 8.087384 3.766340 9.712271 1.400713 7.969404 28 C 10.084054 4.405726 12.173533 2.421789 10.193730 29 C 9.266842 4.947895 10.947029 2.421645 8.969035 30 C 10.199569 5.203960 12.116970 2.791853 10.032809 31 C 11.461018 6.617900 13.394077 4.229959 11.150548 32 H 4.770740 4.231337 4.834853 5.697051 5.925146 33 H 3.246769 3.813517 6.102677 4.681518 3.888170 34 H 2.643484 4.435909 5.189864 5.960630 4.134364 35 H 6.320449 4.866926 5.701775 4.858483 6.509542 36 H 5.986471 5.798919 4.307493 6.372976 6.460495 37 H 6.876040 4.679946 5.932588 5.331866 7.535513 38 H 3.771611 5.620312 5.061286 5.617479 3.252695 39 H 4.684271 7.216515 3.372771 7.354051 4.244387 40 H 4.578329 8.519599 2.162821 9.983483 5.826331 41 H 5.646085 9.387811 2.141178 9.782090 5.306562 42 H 1.081178 6.853679 4.882417 8.263167 3.151686 43 H 7.550228 1.079872 9.793413 2.941861 8.483936 44 H 3.134985 8.548967 5.753182 8.768837 1.080451 45 H 9.156493 2.728793 11.316229 2.161696 9.690771 46 H 7.440729 4.029289 8.800731 2.146219 7.206387 47 H 10.959561 5.070320 13.168548 3.406345 11.131452 48 H 9.594708 5.890048 11.098842 3.406452 9.071305 26 27 28 29 30 26 C 0.000000 27 C 2.416383 0.000000 28 C 1.385770 2.791278 0.000000 29 C 2.790437 1.386813 2.428044 0.000000 30 C 2.407517 2.408020 1.400094 1.399081 0.000000 31 C 3.721772 3.722895 2.455602 2.455624 1.438107 32 H 6.806193 6.150467 8.075834 7.529426 8.390956 33 H 5.783982 4.955917 6.881400 6.199595 7.059167 34 H 6.992680 6.425743 8.223869 7.746493 8.555105 35 H 6.178472 4.656455 7.118193 5.839434 6.972065 36 H 7.649031 6.344738 8.705573 7.579609 8.674480 37 H 6.462389 5.534670 7.555607 6.775166 7.691046 38 H 6.957045 5.257949 7.818056 6.346784 7.551861 39 H 8.744904 6.944136 9.630829 8.023463 9.309770 40 H 11.154488 10.226562 12.389845 11.558339 12.574063 41 H 11.163230 9.422791 12.095135 10.502650 11.794350 42 H 9.278047 8.587448 10.432367 9.821785 10.678491 43 H 2.917799 4.303766 4.248519 5.302234 5.278027 44 H 9.941635 8.438609 10.712629 9.329037 10.431648 45 H 1.084585 3.403792 2.134230 3.874893 3.386333 46 H 3.394079 1.083604 3.874795 2.149139 3.394984 47 H 2.149517 3.875359 1.084118 3.408592 2.156379 48 H 3.874618 2.150693 3.408487 1.084211 2.154975 31 32 33 34 35 31 C 0.000000 32 H 9.800184 0.000000 33 H 8.384311 3.332472 0.000000 34 H 9.933492 2.564997 1.782786 0.000000 35 H 8.220657 3.061696 4.261919 4.696762 0.000000 36 H 9.958699 2.504167 4.745248 4.524658 1.777711 37 H 9.003654 2.488936 4.907378 4.832242 1.774825 38 H 8.731694 4.038558 2.563298 3.505525 3.446771 39 H 10.466700 4.295153 4.513218 4.671190 3.443786 40 H 13.939091 4.519893 6.127572 4.697154 6.462683 41 H 12.944759 5.779924 6.577928 6.219188 5.489326 42 H 11.986770 4.679059 3.638112 2.535644 6.706348 43 H 6.620329 5.167853 4.628961 5.197774 5.929499 44 H 11.461070 6.865201 4.777559 5.186107 7.123818 45 H 4.587659 6.827258 5.991938 6.998720 6.634131 46 H 4.601846 5.588600 4.449803 5.924445 3.815680 47 H 2.673548 8.952087 7.777825 9.065146 8.133055 48 H 2.673103 8.065315 6.683788 8.285762 6.068025 36 37 38 39 40 36 H 0.000000 37 H 1.774228 0.000000 38 H 3.959077 4.798865 0.000000 39 H 3.084797 4.626157 2.395780 0.000000 40 H 4.987339 6.207783 5.990304 4.955613 0.000000 41 H 4.456313 6.226686 4.730840 2.502868 4.297054 42 H 6.208355 6.992564 4.582456 5.348458 4.208410 43 H 6.843608 5.657486 6.598430 8.271470 9.359669 44 H 7.146520 8.296518 3.770179 4.606197 6.601517 45 H 7.949666 6.662011 7.478994 9.249051 11.193717 46 H 5.527165 4.944287 4.334798 5.921456 9.463722 47 H 9.686425 8.461419 8.853100 10.690752 13.298199 48 H 7.834302 7.198748 6.437819 8.001760 11.898384 41 42 43 44 45 41 H 0.000000 42 H 6.130531 0.000000 43 H 10.429950 7.504155 0.000000 44 H 5.510411 4.167953 9.337687 0.000000 45 H 11.601267 9.302978 2.269693 10.389910 0.000000 46 H 8.400442 8.008231 4.772270 7.644158 4.294738 47 H 13.148477 11.261088 4.705554 11.660751 2.462132 48 H 10.447193 10.240428 6.321975 9.316566 4.959040 46 47 48 46 H 0.000000 47 H 4.958894 0.000000 48 H 2.485760 4.300887 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2893847 0.0618054 0.0598615 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3108.1290149909 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : TetraHydroFuran, Eps= 7.425700 Eps(inf)= 1.974025 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-44069.chk" B after Tr= 0.000000 -0.000001 -0.000000 Rot= 1.000000 -0.000000 -0.000000 0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 41270043. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 1649. Iteration 1 A*A^-1 deviation from orthogonality is 2.39D-15 for 1343 232. Iteration 1 A^-1*A deviation from unit magnitude is 3.66D-15 for 1649. Iteration 1 A^-1*A deviation from orthogonality is 1.78D-15 for 3053 357. Error on total polarization charges = 0.00945 SCF Done: E(RM062X) = -1794.88001253 A.U. after 4 cycles NFock= 4 Conv=0.35D-08 -V/T= 2.0070 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000516 -0.000003178 -0.000001902 2 9 0.000000344 -0.000002402 -0.000000425 3 9 -0.000000167 0.000001263 0.000000064 4 8 -0.000000273 0.000001409 0.000000602 5 7 0.000000015 -0.000001175 0.000002841 6 7 0.000000115 -0.000000284 -0.000001377 7 7 -0.000000165 0.000000208 0.000003798 8 7 -0.000000127 -0.000001188 0.000004975 9 7 -0.000000324 0.000002768 -0.000000377 10 6 0.000000019 0.000000008 0.000000234 11 6 0.000000212 -0.000000487 -0.000001588 12 6 0.000000070 -0.000001362 0.000001311 13 6 -0.000000039 0.000000394 0.000000113 14 6 0.000000039 0.000001044 -0.000002815 15 6 0.000000267 -0.000001026 -0.000001672 16 6 0.000000114 -0.000000909 -0.000000066 17 6 -0.000000349 0.000001947 0.000000320 18 6 0.000000202 -0.000001140 -0.000001534 19 6 0.000000075 -0.000000617 -0.000000227 20 6 -0.000000328 0.000002250 0.000000402 21 6 0.000000010 -0.000001961 0.000003600 22 6 0.000000516 -0.000002719 -0.000001720 23 6 -0.000000098 0.000000973 0.000000070 24 6 0.000000073 -0.000000291 -0.000001266 25 6 -0.000000419 0.000000021 0.000005103 26 6 0.000000267 -0.000001154 -0.000001546 27 6 -0.000000155 0.000001332 -0.000000680 28 6 0.000000173 -0.000000337 -0.000001329 29 6 -0.000000290 0.000002122 -0.000000490 30 6 -0.000000139 0.000001260 -0.000000749 31 6 -0.000000238 0.000002092 -0.000000564 32 1 0.000000328 -0.000001442 -0.000002081 33 1 0.000000074 -0.000001416 0.000001560 34 1 0.000000286 -0.000002600 0.000000894 35 1 -0.000000121 0.000002005 -0.000002402 36 1 -0.000000029 0.000001482 -0.000002827 37 1 0.000000169 0.000000680 -0.000004054 38 1 -0.000000300 0.000001588 0.000001790 39 1 -0.000000418 0.000002890 0.000000596 40 1 0.000000255 -0.000001613 -0.000000406 41 1 -0.000000500 0.000003468 0.000000590 42 1 0.000000210 -0.000003157 0.000003188 43 1 0.000000636 -0.000003715 -0.000001788 44 1 -0.000000502 0.000001016 0.000005970 45 1 0.000000441 -0.000002386 -0.000002014 46 1 -0.000000232 0.000001946 -0.000000470 47 1 0.000000230 -0.000000977 -0.000001594 48 1 -0.000000444 0.000003371 -0.000000059 ------------------------------------------------------------------- Cartesian Forces: Max 0.000005970 RMS 0.000001631 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000135 RMS 0.000000026 Search for a local minimum. Step number 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 50 DE= 2.14D-11 DEPred=-3.27D-11 R=-6.53D-01 Trust test=-6.53D-01 RLast= 6.42D-05 DXMaxT set to 5.00D-02 ITU= -1 -1 0 -1 0 0 -1 -1 0 0 -1 0 -1 -1 0 0 -1 0 0 -1 ITU= -1 -1 0 -1 0 0 -1 -1 0 -1 -1 0 0 0 0 0 -1 0 0 0 ITU= 0 0 -1 1 1 0 1 0 0 0 Eigenvalues --- 0.00114 0.00262 0.00324 0.00486 0.00562 Eigenvalues --- 0.00888 0.00929 0.01272 0.01451 0.01490 Eigenvalues --- 0.01573 0.01819 0.01938 0.02093 0.02106 Eigenvalues --- 0.02146 0.02153 0.02181 0.02186 0.02193 Eigenvalues --- 0.02198 0.02207 0.02215 0.02236 0.02241 Eigenvalues --- 0.02266 0.02273 0.02282 0.02307 0.02483 Eigenvalues --- 0.02503 0.02592 0.02800 0.02911 0.04039 Eigenvalues --- 0.04869 0.05147 0.05271 0.05613 0.05646 Eigenvalues --- 0.05721 0.05836 0.06469 0.06603 0.07012 Eigenvalues --- 0.07469 0.08321 0.08419 0.09229 0.12464 Eigenvalues --- 0.13681 0.14864 0.15797 0.15920 0.15983 Eigenvalues --- 0.16000 0.16002 0.16004 0.16005 0.16011 Eigenvalues --- 0.16015 0.16056 0.16083 0.16232 0.17205 Eigenvalues --- 0.17393 0.19371 0.20352 0.21472 0.22020 Eigenvalues --- 0.22500 0.22730 0.23271 0.23891 0.24077 Eigenvalues --- 0.24310 0.24372 0.24873 0.24945 0.25001 Eigenvalues --- 0.25365 0.25451 0.25978 0.26882 0.27544 Eigenvalues --- 0.27998 0.29142 0.29633 0.30624 0.31489 Eigenvalues --- 0.32629 0.33475 0.33792 0.34100 0.34352 Eigenvalues --- 0.34568 0.34575 0.34605 0.34942 0.35101 Eigenvalues --- 0.35456 0.35475 0.35502 0.35594 0.35624 Eigenvalues --- 0.35646 0.35739 0.35905 0.36088 0.36312 Eigenvalues --- 0.37093 0.39069 0.40373 0.42030 0.42368 Eigenvalues --- 0.42805 0.43370 0.44260 0.45757 0.46164 Eigenvalues --- 0.46684 0.46837 0.47345 0.47533 0.47722 Eigenvalues --- 0.48076 0.48860 0.49564 0.49969 0.52421 Eigenvalues --- 0.52878 0.53275 0.54779 0.56636 0.60260 Eigenvalues --- 0.64142 0.65419 1.29034 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 50 49 48 47 46 45 44 43 42 41 RFO step: Lambda=-7.36083218D-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: 0.81799 0.18201 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00000217 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29779 0.00000 0.00000 0.00000 0.00000 3.29779 R2 3.24217 0.00000 0.00000 0.00000 0.00000 3.24217 R3 2.55464 -0.00000 -0.00000 0.00000 0.00000 2.55464 R4 2.53213 -0.00000 -0.00000 -0.00000 -0.00000 2.53213 R5 2.65871 0.00000 0.00000 0.00000 0.00000 2.65871 R6 1.83934 0.00000 0.00000 0.00000 0.00000 1.83934 R7 2.54915 -0.00000 -0.00000 -0.00000 -0.00000 2.54915 R8 2.74124 -0.00000 -0.00000 -0.00000 -0.00000 2.74124 R9 2.53557 0.00000 0.00000 0.00000 0.00000 2.53557 R10 2.44885 -0.00000 0.00000 -0.00000 -0.00000 2.44885 R11 2.60878 -0.00000 -0.00000 0.00000 0.00000 2.60878 R12 2.49833 0.00000 0.00000 -0.00000 -0.00000 2.49833 R13 2.49887 -0.00000 -0.00000 -0.00000 -0.00000 2.49887 R14 2.56132 -0.00000 -0.00000 0.00000 0.00000 2.56132 R15 2.18818 0.00000 0.00000 -0.00000 0.00000 2.18818 R16 2.93982 0.00000 0.00000 0.00000 0.00000 2.93982 R17 2.92475 -0.00000 0.00000 -0.00000 -0.00000 2.92475 R18 2.89469 0.00000 -0.00000 -0.00000 -0.00000 2.89469 R19 2.89268 -0.00000 -0.00000 -0.00000 -0.00000 2.89268 R20 2.84854 -0.00000 0.00000 -0.00000 -0.00000 2.84854 R21 2.06949 -0.00000 -0.00000 0.00000 0.00000 2.06949 R22 2.06506 -0.00000 -0.00000 -0.00000 -0.00000 2.06506 R23 2.05967 0.00000 -0.00000 -0.00000 -0.00000 2.05967 R24 2.63332 0.00000 0.00000 -0.00000 -0.00000 2.63332 R25 2.63704 0.00000 0.00000 0.00000 0.00000 2.63704 R26 2.06065 0.00000 -0.00000 -0.00000 -0.00000 2.06065 R27 2.06429 0.00000 -0.00000 0.00000 0.00000 2.06429 R28 2.06364 -0.00000 -0.00000 0.00000 0.00000 2.06364 R29 2.61506 -0.00000 -0.00000 0.00000 0.00000 2.61506 R30 2.63055 -0.00000 -0.00000 -0.00000 -0.00000 2.63055 R31 2.04781 0.00000 0.00000 0.00000 0.00000 2.04781 R32 2.58571 0.00000 -0.00000 -0.00000 -0.00000 2.58571 R33 2.78745 -0.00000 -0.00000 -0.00000 -0.00000 2.78745 R34 2.62054 -0.00000 0.00000 -0.00000 -0.00000 2.62053 R35 2.04592 -0.00000 -0.00000 -0.00000 -0.00000 2.04592 R36 2.61807 -0.00000 -0.00000 0.00000 0.00000 2.61807 R37 2.04693 -0.00000 -0.00000 -0.00000 -0.00000 2.04693 R38 2.04313 0.00000 0.00000 0.00000 0.00000 2.04313 R39 2.04066 0.00000 0.00000 0.00000 0.00000 2.04066 R40 2.64784 0.00000 0.00000 -0.00000 -0.00000 2.64784 R41 2.64696 -0.00000 -0.00000 -0.00000 -0.00000 2.64696 R42 2.04176 -0.00000 -0.00000 0.00000 -0.00000 2.04176 R43 2.61873 0.00000 0.00000 0.00000 0.00000 2.61873 R44 2.04957 -0.00000 0.00000 -0.00000 0.00000 2.04957 R45 2.62070 0.00000 -0.00000 0.00000 0.00000 2.62070 R46 2.04771 -0.00000 0.00000 -0.00000 0.00000 2.04771 R47 2.64579 -0.00000 -0.00000 -0.00000 -0.00000 2.64579 R48 2.04869 -0.00000 -0.00000 -0.00000 -0.00000 2.04869 R49 2.64388 0.00000 0.00000 0.00000 0.00000 2.64388 R50 2.04886 -0.00000 -0.00000 -0.00000 -0.00000 2.04886 R51 2.71763 0.00000 -0.00000 0.00000 0.00000 2.71763 A1 1.56070 -0.00000 0.00000 -0.00000 -0.00000 1.56070 A2 1.87626 0.00000 -0.00000 0.00000 0.00000 1.87626 A3 2.09755 -0.00000 -0.00000 -0.00000 -0.00000 2.09755 A4 1.91305 0.00000 0.00000 0.00000 0.00000 1.91305 A5 2.26402 0.00000 -0.00000 0.00000 0.00000 2.26402 A6 1.95065 0.00000 -0.00000 0.00000 0.00000 1.95065 A7 1.79294 -0.00000 -0.00000 -0.00000 -0.00000 1.79294 A8 1.79177 -0.00000 -0.00000 -0.00000 -0.00000 1.79177 A9 1.87158 -0.00000 0.00000 -0.00000 -0.00000 1.87158 A10 1.90138 0.00000 -0.00000 -0.00000 -0.00000 1.90138 A11 1.92961 0.00000 -0.00000 0.00000 0.00000 1.92961 A12 1.92125 0.00000 0.00000 0.00000 0.00000 1.92125 A13 1.91053 0.00000 -0.00000 0.00000 0.00000 1.91053 A14 1.92867 -0.00000 0.00000 -0.00000 -0.00000 1.92867 A15 1.94042 -0.00000 -0.00000 -0.00000 -0.00000 1.94042 A16 1.94841 0.00000 -0.00000 -0.00000 -0.00000 1.94841 A17 1.85779 0.00000 -0.00000 0.00000 0.00000 1.85779 A18 1.92060 -0.00000 -0.00000 0.00000 0.00000 1.92060 A19 1.91218 0.00000 0.00000 -0.00000 -0.00000 1.91218 A20 1.88230 0.00000 0.00000 0.00000 0.00000 1.88230 A21 1.92779 -0.00000 -0.00000 -0.00000 -0.00000 1.92779 A22 1.89952 0.00000 0.00000 -0.00000 -0.00000 1.89952 A23 1.87792 0.00000 0.00000 0.00000 0.00000 1.87792 A24 1.89321 0.00000 -0.00000 0.00000 0.00000 1.89321 A25 1.95321 0.00000 0.00000 -0.00000 0.00000 1.95321 A26 1.91160 -0.00000 0.00000 0.00000 0.00000 1.91160 A27 2.13273 -0.00000 0.00000 0.00000 0.00000 2.13273 A28 2.11511 0.00000 -0.00000 0.00000 -0.00000 2.11511 A29 2.03535 0.00000 -0.00000 -0.00000 -0.00000 2.03535 A30 1.91670 0.00000 -0.00000 0.00000 0.00000 1.91670 A31 1.92914 -0.00000 0.00000 0.00000 0.00000 1.92914 A32 1.91892 -0.00000 -0.00000 0.00000 0.00000 1.91892 A33 1.90342 0.00000 0.00000 -0.00000 0.00000 1.90342 A34 1.89931 -0.00000 0.00000 -0.00000 -0.00000 1.89931 A35 1.89591 0.00000 0.00000 -0.00000 -0.00000 1.89591 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0.00000 -0.00000 -0.00000 1.92546 A55 2.13947 0.00000 -0.00000 -0.00000 -0.00000 2.13947 A56 2.21823 -0.00000 0.00000 0.00000 0.00000 2.21823 A57 1.92136 -0.00000 -0.00000 0.00000 0.00000 1.92136 A58 2.11011 0.00000 0.00000 -0.00000 0.00000 2.11011 A59 2.25167 0.00000 -0.00000 -0.00000 -0.00000 2.25167 A60 2.06680 -0.00000 -0.00000 0.00000 0.00000 2.06680 A61 2.08225 -0.00000 0.00000 -0.00000 -0.00000 2.08225 A62 2.13413 0.00000 -0.00000 -0.00000 -0.00000 2.13413 A63 2.11840 0.00000 -0.00000 0.00000 0.00000 2.11840 A64 2.08476 -0.00000 -0.00000 -0.00000 -0.00000 2.08476 A65 2.08003 -0.00000 0.00000 -0.00000 0.00000 2.08003 A66 2.00136 0.00000 0.00000 0.00000 0.00000 2.00136 A67 2.12466 -0.00000 -0.00000 0.00000 -0.00000 2.12466 A68 2.15715 -0.00000 0.00000 -0.00000 -0.00000 2.15715 A69 2.10624 0.00000 -0.00000 0.00000 -0.00000 2.10624 A70 2.09957 -0.00000 -0.00000 -0.00000 -0.00000 2.09957 A71 2.07730 0.00000 0.00000 -0.00000 0.00000 2.07730 A72 2.10530 -0.00000 -0.00000 0.00000 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0.00000 -0.00000 0.00000 -3.13882 D115 3.14000 0.00000 0.00000 -0.00000 0.00000 3.14000 D116 0.00003 -0.00000 0.00000 0.00000 0.00000 0.00003 D117 -0.00112 -0.00000 -0.00000 0.00000 0.00000 -0.00112 D118 -3.13950 -0.00000 0.00000 -0.00000 -0.00000 -3.13950 D119 3.13381 -0.00000 -0.00000 0.00000 -0.00000 3.13381 D120 -0.00457 -0.00000 -0.00000 -0.00000 -0.00000 -0.00457 D121 0.00277 -0.00000 0.00000 0.00000 0.00000 0.00277 D122 3.14114 -0.00000 -0.00000 0.00000 0.00000 3.14114 D123 -3.14044 -0.00000 0.00000 0.00000 0.00000 -3.14044 D124 -0.00206 0.00000 -0.00000 0.00000 0.00000 -0.00206 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000013 0.000006 NO RMS Displacement 0.000002 0.000004 YES Predicted change in Energy=-1.325844D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.754064 -1.556157 2.612421 2 9 0 -3.553500 -0.916319 1.743565 3 9 0 -6.941338 -0.984601 -1.483180 4 8 0 -0.784394 0.301707 -1.226874 5 7 0 -2.197475 2.004084 0.781230 6 7 0 1.567657 -1.039565 0.239325 7 7 0 -1.989666 2.741072 -0.329327 8 7 0 -3.821807 3.467812 0.764227 9 7 0 8.692217 0.789787 -1.727329 10 6 0 -1.505907 -0.181833 -0.120053 11 6 0 -0.868394 -1.541086 0.287587 12 6 0 -1.382551 0.832741 1.042201 13 6 0 -2.976641 -0.398236 -0.489566 14 6 0 -0.781963 -2.492230 -0.908668 15 6 0 0.496942 -1.353666 0.898269 16 6 0 -3.934258 -0.760061 0.455884 17 6 0 -3.422262 -0.242391 -1.802748 18 6 0 2.666616 -0.934881 1.068262 19 6 0 -5.270399 -0.963011 0.158349 20 6 0 -4.754778 -0.437301 -2.155101 21 6 0 -3.298940 2.439999 1.411374 22 6 0 2.412610 -1.177121 2.390776 23 6 0 -5.654071 -0.794282 -1.163520 24 6 0 3.971121 -0.574312 0.481713 25 6 0 -2.987406 3.607763 -0.294673 26 6 0 5.155680 -0.667604 1.224286 27 6 0 4.030142 -0.128887 -0.844978 28 6 0 6.372305 -0.315627 0.661884 29 6 0 5.242506 0.224084 -1.418420 30 6 0 6.417059 0.132558 -0.663783 31 6 0 7.677351 0.496632 -1.253076 32 1 0 -1.521972 -1.972916 1.052872 33 1 0 -0.337306 1.141083 1.123188 34 1 0 -1.711331 0.407156 1.990214 35 1 0 -0.120404 -2.072921 -1.667347 36 1 0 -1.770855 -2.649574 -1.345261 37 1 0 -0.384172 -3.457681 -0.588983 38 1 0 -1.022319 1.238098 -1.344978 39 1 0 -2.696931 0.030384 -2.560242 40 1 0 -5.980194 -1.239408 0.927723 41 1 0 -5.097966 -0.317312 -3.175457 42 1 0 -3.666328 1.987476 2.321976 43 1 0 3.091407 -1.146323 3.230068 44 1 0 -3.109540 4.364488 -1.056135 45 1 0 5.133580 -1.029374 2.246518 46 1 0 3.112432 -0.061542 -1.417228 47 1 0 7.287271 -0.390948 1.238490 48 1 0 5.285705 0.571065 -2.444700 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.440654 0.000000 3 F 8.736122 4.679102 0.000000 4 O 4.534170 4.239699 6.295096 0.000000 5 N 4.973947 3.360602 6.046820 2.987870 0.000000 6 N 2.561325 5.338930 8.681764 3.079106 4.871722 7 N 5.886264 4.485417 6.303258 2.865096 1.348952 8 N 7.042349 4.500189 5.882711 4.818152 2.186606 9 N 9.346184 12.841942 15.735821 9.502359 11.240674 10 C 3.802979 2.864468 5.660959 1.406928 2.463495 11 C 2.835040 3.117691 6.350270 2.386742 3.818163 12 C 3.568970 2.874742 6.370274 2.405928 1.450604 13 C 4.988113 2.363907 4.129154 2.416504 2.827218 14 C 3.953944 4.147198 6.367174 2.812000 5.007620 15 C 1.745116 4.160754 7.818920 2.983004 4.306746 16 C 5.221569 1.351856 3.585097 3.725677 3.280665 17 C 6.217829 3.612166 3.610664 2.754273 3.636440 18 C 2.535402 6.256694 9.941081 4.325074 5.690279 19 C 6.532109 2.337270 2.342461 4.862365 4.316769 20 C 7.370783 4.107569 2.352033 4.143873 4.595889 21 C 5.817097 3.382310 5.776970 4.225588 1.341764 22 C 1.715684 6.006777 10.126250 5.049273 5.827829 23 C 7.476789 3.588654 1.339948 4.991889 4.853964 24 C 3.981631 7.637352 11.095535 5.128508 6.692489 25 C 7.008271 4.994216 6.175430 4.080719 2.086467 26 C 4.700071 8.728191 12.400351 6.498633 7.836013 27 C 4.972263 8.051846 11.023290 4.848815 6.780658 28 C 6.075207 10.002623 13.501922 7.427438 8.878987 29 C 6.289917 9.416390 12.243821 6.030443 7.959911 30 C 6.756832 10.310553 13.430049 7.225414 8.933133 31 C 8.190721 11.709325 14.695341 8.464030 10.194263 32 H 2.790380 2.391769 6.064474 3.303812 4.043096 33 H 3.268640 3.868032 7.411135 2.535198 2.078926 34 H 3.212462 2.281668 6.430740 3.349624 2.061105 35 H 4.398653 4.975761 6.909667 2.504747 5.189578 36 H 4.820168 3.965204 5.433696 3.114029 5.134248 37 H 3.893631 4.684436 7.064852 3.834068 5.915778 38 H 5.159884 4.537344 6.324103 0.973337 2.547251 39 H 6.417392 4.489178 4.495025 2.347187 3.912849 40 H 6.949012 2.580471 2.607907 5.832124 4.985045 41 H 8.323492 5.190468 2.589806 4.773579 5.427439 42 H 5.672879 2.962991 5.834222 4.872545 2.128780 43 H 2.452065 6.813030 11.085884 6.081361 6.625265 44 H 7.964909 5.993525 6.593769 4.684191 3.127184 45 H 4.426234 8.702362 12.637891 6.989896 8.068042 46 H 4.902433 7.426702 10.096270 3.918346 6.106975 47 H 6.777035 10.865240 14.498732 8.468150 9.793144 48 H 7.115850 9.893706 12.363057 6.196915 8.273944 6 7 8 9 10 6 N 0.000000 7 N 5.222176 0.000000 8 N 7.045445 2.254052 0.000000 9 N 7.614040 10.948266 13.037655 0.000000 10 C 3.211176 2.970048 4.411944 10.369624 0.000000 11 C 2.487609 4.469307 5.834287 10.044806 1.555687 12 C 3.585228 2.427221 3.601506 10.448592 1.547711 13 C 4.646852 3.294700 4.151220 11.794308 1.531806 14 C 2.991461 5.402002 6.896472 10.059916 2.546359 15 C 1.295877 4.945411 6.474273 8.868522 2.534083 16 C 5.513264 4.081166 4.240593 12.907219 2.561823 17 C 5.450214 3.622754 4.529305 12.158604 2.550989 18 C 1.380509 6.094821 7.847024 6.862774 4.403308 19 C 6.838964 4.972049 4.700820 14.197983 3.854756 20 C 6.787428 4.591443 4.964153 13.509641 3.842115 21 C 6.096296 2.198837 1.322343 12.504499 3.526222 22 C 2.315515 6.490857 7.942860 7.762794 4.759164 23 C 7.360808 5.159696 5.023828 14.444484 4.321016 24 C 2.460051 6.868809 8.783411 5.387892 5.523948 25 C 6.529273 1.322059 1.355390 12.099879 4.072636 26 C 3.739306 8.067760 9.894878 4.831471 6.813220 27 C 2.840578 6.688845 8.785152 4.832954 5.583562 28 C 4.877221 8.958150 10.874042 3.508884 7.918052 29 C 4.224860 7.734705 9.871550 3.509408 6.884156 30 C 5.070126 8.808475 10.862666 2.596040 7.947822 31 C 6.474220 9.967048 12.046911 1.157933 9.277731 32 H 3.328485 4.934662 5.913889 10.940370 2.141026 33 H 3.027428 2.720304 4.205267 9.475291 2.159023 34 H 3.988781 3.302257 3.914687 11.054426 2.200530 35 H 2.748231 5.334695 7.093142 9.266120 2.808906 36 H 4.030968 5.489905 6.788134 11.020483 2.767865 37 H 3.216056 6.408554 7.849266 10.085517 3.494191 38 H 3.795489 2.055781 4.154215 9.732388 1.936621 39 H 5.212396 3.581206 4.912571 11.444786 2.723619 40 H 7.581813 5.774834 5.181051 15.048142 4.715458 41 H 7.524155 5.207273 5.610423 13.910135 4.717704 42 H 6.394920 3.226222 2.154566 13.060052 3.916226 43 H 3.358236 7.321094 8.669668 7.726148 5.769649 44 H 7.263482 2.101868 2.150597 12.349512 4.910898 45 H 4.092034 8.461198 10.130194 5.636018 7.099421 46 H 2.467190 5.921957 8.080765 5.652868 4.798562 47 H 5.842347 9.916106 11.769732 3.487705 8.899964 48 H 4.860247 7.881291 10.081425 3.488092 7.217814 11 12 13 14 15 11 C 0.000000 12 C 2.543394 0.000000 13 C 2.520869 2.530363 0.000000 14 C 1.530741 3.901541 3.062200 0.000000 15 C 1.507383 2.886795 3.860663 2.489367 0.000000 16 C 3.168255 3.064635 1.393493 3.846995 4.492616 17 C 3.546597 3.661975 1.395461 3.582224 4.887799 18 C 3.670591 4.418248 5.878875 4.269225 2.216250 19 C 4.441680 4.372789 2.449508 4.860359 5.827720 20 C 4.721127 4.817433 2.436658 4.643230 6.143562 21 C 4.797863 2.528264 3.431184 6.003719 5.391094 22 C 3.914188 4.501272 6.160119 4.777148 2.434857 23 C 5.056296 5.075263 2.789211 5.165792 6.511440 24 C 4.938952 5.563789 7.017534 5.310685 3.584805 25 C 5.598204 3.473261 4.010751 6.515434 6.178962 26 C 6.158721 6.710637 8.315317 6.567675 4.720255 27 C 5.222324 5.812350 7.020960 5.361511 4.125833 28 C 7.353201 7.848641 9.419950 7.641190 5.971038 29 C 6.585544 7.093412 8.294844 6.628155 5.511508 30 C 7.535517 8.014646 9.410297 7.666511 6.300528 31 C 8.919400 9.352170 10.718735 8.978413 7.720762 32 H 1.095127 2.809139 2.640984 2.159847 2.117401 33 H 2.859076 1.092781 3.454934 4.186540 2.640139 34 H 2.721236 1.089930 2.898098 4.204007 3.028086 35 H 2.159654 4.168637 3.514233 1.090446 2.735111 36 H 2.170109 4.239961 2.693447 1.092373 3.443212 37 H 2.162448 4.697365 4.011357 1.092032 2.723079 38 H 3.226891 2.448000 2.688623 3.763440 3.749340 39 H 3.731380 3.917776 2.132991 3.571888 4.906906 40 H 5.160551 5.044327 3.426020 5.653627 6.478211 41 H 5.601747 5.737209 3.423532 5.338209 6.998019 42 H 4.941449 2.861272 3.751274 6.230921 5.524761 43 H 4.949147 5.359081 7.156572 5.826113 3.494499 44 H 6.457874 4.456315 4.798145 7.242509 7.037307 45 H 6.334269 6.883154 8.582551 6.862128 4.839562 46 H 4.576290 5.201289 6.168528 4.618787 3.724500 47 H 8.291074 8.757954 10.408368 8.610355 6.866669 48 H 7.056877 7.529448 8.545669 6.968483 6.149169 16 17 18 19 20 16 C 0.000000 17 C 2.373087 0.000000 18 C 6.631523 6.767324 0.000000 19 C 1.383832 2.789410 7.989051 0.000000 20 C 2.755843 1.392028 8.106463 2.427815 0.000000 21 C 3.399554 4.188198 6.862609 4.127614 4.808124 22 C 6.648344 7.246040 1.368299 8.003637 8.519612 23 C 2.362499 2.386245 8.615941 1.386727 1.385422 24 C 7.907602 7.745388 1.475053 9.255341 9.116626 25 C 4.531859 4.157772 7.379781 5.129256 4.790338 26 C 9.122826 9.106307 2.508231 10.484589 10.473322 27 C 8.094584 7.514554 2.483811 9.391618 8.887427 28 C 10.318197 10.100163 3.778988 11.671555 11.478770 29 C 9.417778 8.685822 3.763243 10.696568 10.046184 30 C 10.449889 9.912117 4.266759 11.767449 11.285332 31 C 11.803782 11.137760 5.704849 13.105987 12.499748 32 H 2.765237 3.841924 4.315325 3.983815 4.806270 33 H 4.122827 4.471247 3.651875 5.449177 5.722982 34 H 2.942442 4.211383 4.670918 4.230845 5.211459 35 H 4.558201 3.777756 4.067698 5.575618 4.938682 36 H 3.390383 2.954821 5.334455 4.165591 3.801814 37 H 4.579521 4.587080 4.291653 5.536885 5.538738 38 H 3.964231 2.856769 4.914652 5.015083 4.170673 39 H 3.354519 1.083656 6.547168 3.873024 2.148861 40 H 2.153663 3.872020 8.653312 1.082655 3.413037 41 H 3.838864 2.167470 8.870133 3.400136 1.083191 42 H 3.332123 4.695234 7.086476 3.994959 5.206581 43 H 7.563416 8.280954 2.213269 8.910042 9.542818 44 H 5.406233 4.677452 8.121598 5.875928 5.193430 45 H 9.246869 9.498333 2.735531 10.611675 10.839946 46 H 7.324774 6.548554 2.671916 8.577118 7.910667 47 H 11.254840 11.133970 4.655674 12.617014 12.511177 48 H 9.756690 8.769407 4.633401 10.980008 10.095145 21 22 23 24 25 21 C 0.000000 22 C 6.831149 0.000000 23 C 4.757866 8.823317 0.000000 24 C 7.924906 2.537096 9.767266 0.000000 25 C 2.090772 7.698502 5.219578 8.155588 0.000000 26 C 9.009595 3.024027 11.071060 1.401177 9.321794 27 C 8.087382 3.766339 9.712270 1.400713 7.969401 28 C 10.084056 4.405726 12.173533 2.421789 10.193732 29 C 9.266840 4.947895 10.947028 2.421645 8.969032 30 C 10.199569 5.203960 12.116969 2.791853 10.032809 31 C 11.461018 6.617900 13.394076 4.229960 11.150547 32 H 4.770740 4.231338 4.834854 5.697051 5.925146 33 H 3.246769 3.813514 6.102676 4.681518 3.888170 34 H 2.643484 4.435907 5.189864 5.960630 4.134363 35 H 6.320448 4.866927 5.701774 4.858483 6.509540 36 H 5.986471 5.798920 4.307494 6.372976 6.460495 37 H 6.876041 4.679948 5.932590 5.331865 7.535512 38 H 3.771611 5.620309 5.061287 5.617479 3.252694 39 H 4.684271 7.216513 3.372771 7.354051 4.244387 40 H 4.578327 8.519599 2.162821 9.983484 5.826329 41 H 5.646085 9.387810 2.141178 9.782089 5.306561 42 H 1.081178 6.853677 4.882416 8.263168 3.151686 43 H 7.550224 1.079872 9.793412 2.941861 8.483931 44 H 3.134985 8.548963 5.753180 8.768836 1.080450 45 H 9.156496 2.728794 11.316229 2.161696 9.690774 46 H 7.440726 4.029288 8.800730 2.146219 7.206383 47 H 10.959564 5.070321 13.168548 3.406345 11.131454 48 H 9.594705 5.890047 11.098841 3.406452 9.071301 26 27 28 29 30 26 C 0.000000 27 C 2.416383 0.000000 28 C 1.385770 2.791278 0.000000 29 C 2.790437 1.386813 2.428044 0.000000 30 C 2.407517 2.408020 1.400094 1.399081 0.000000 31 C 3.721773 3.722896 2.455602 2.455624 1.438107 32 H 6.806193 6.150468 8.075834 7.529427 8.390956 33 H 5.783984 4.955916 6.881401 6.199594 7.059167 34 H 6.992681 6.425742 8.223870 7.746493 8.555105 35 H 6.178472 4.656457 7.118192 5.839435 6.972066 36 H 7.649030 6.344739 8.705572 7.579610 8.674480 37 H 6.462386 5.534670 7.555604 6.775166 7.691044 38 H 6.957046 5.257947 7.818057 6.346783 7.551860 39 H 8.744904 6.944135 9.630828 8.023462 9.309770 40 H 11.154488 10.226561 12.389845 11.558339 12.574063 41 H 11.163229 9.422791 12.095135 10.502649 11.794350 42 H 9.278049 8.587446 10.432369 9.821784 10.678491 43 H 2.917800 4.303765 4.248519 5.302233 5.278027 44 H 9.941637 8.438606 10.712630 9.329034 10.431648 45 H 1.084585 3.403792 2.134230 3.874893 3.386333 46 H 3.394079 1.083604 3.874795 2.149139 3.394984 47 H 2.149517 3.875359 1.084118 3.408592 2.156378 48 H 3.874618 2.150693 3.408487 1.084211 2.154975 31 32 33 34 35 31 C 0.000000 32 H 9.800184 0.000000 33 H 8.384311 3.332472 0.000000 34 H 9.933493 2.564997 1.782786 0.000000 35 H 8.220657 3.061696 4.261919 4.696762 0.000000 36 H 9.958700 2.504166 4.745248 4.524658 1.777711 37 H 9.003653 2.488936 4.907378 4.832243 1.774825 38 H 8.731693 4.038558 2.563298 3.505525 3.446770 39 H 10.466699 4.295153 4.513218 4.671190 3.443784 40 H 13.939091 4.519893 6.127571 4.697154 6.462683 41 H 12.944758 5.779924 6.577928 6.219188 5.489324 42 H 11.986770 4.679059 3.638112 2.535644 6.706348 43 H 6.620329 5.167853 4.628957 5.197771 5.929501 44 H 11.461070 6.865200 4.777559 5.186107 7.123816 45 H 4.587660 6.827258 5.991941 6.998723 6.634130 46 H 4.601846 5.588600 4.449799 5.924443 3.815683 47 H 2.673548 8.952087 7.777827 9.065148 8.133054 48 H 2.673103 8.065316 6.683786 8.285761 6.068027 36 37 38 39 40 36 H 0.000000 37 H 1.774228 0.000000 38 H 3.959078 4.798865 0.000000 39 H 3.084797 4.626156 2.395781 0.000000 40 H 4.987340 6.207785 5.990304 4.955613 0.000000 41 H 4.456313 6.226686 4.730840 2.502868 4.297054 42 H 6.208355 6.992565 4.582456 5.348458 4.208408 43 H 6.843609 5.657488 6.598427 8.271468 9.359669 44 H 7.146519 8.296517 3.770178 4.606196 6.601515 45 H 7.949664 6.662007 7.478995 9.249051 11.193718 46 H 5.527167 4.944289 4.334795 5.921455 9.463721 47 H 9.686424 8.461415 8.853100 10.690752 13.298199 48 H 7.834304 7.198749 6.437817 8.001760 11.898384 41 42 43 44 45 41 H 0.000000 42 H 6.130530 0.000000 43 H 10.429948 7.504152 0.000000 44 H 5.510409 4.167953 9.337682 0.000000 45 H 11.601266 9.302981 2.269696 10.389913 0.000000 46 H 8.400442 8.008228 4.772269 7.644153 4.294738 47 H 13.148477 11.261091 4.705555 11.660753 2.462132 48 H 10.447192 10.240425 6.321974 9.316561 4.959040 46 47 48 46 H 0.000000 47 H 4.958894 0.000000 48 H 2.485760 4.300887 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2893848 0.0618054 0.0598615 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3108.1291607683 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : TetraHydroFuran, Eps= 7.425700 Eps(inf)= 1.974025 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-44069.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= 41270043. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 761. Iteration 1 A*A^-1 deviation from orthogonality is 2.89D-15 for 3603 846. Iteration 1 A^-1*A deviation from unit magnitude is 4.00D-15 for 241. Iteration 1 A^-1*A deviation from orthogonality is 2.25D-15 for 1637 864. Error on total polarization charges = 0.00945 SCF Done: E(RM062X) = -1794.88001253 A.U. after 2 cycles NFock= 2 Conv=0.50D-08 -V/T= 2.0070 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000488 -0.000003167 -0.000001928 2 9 0.000000347 -0.000002430 -0.000000433 3 9 -0.000000159 0.000001251 0.000000072 4 8 -0.000000246 0.000001370 0.000000578 5 7 0.000000060 -0.000001225 0.000002932 6 7 0.000000146 -0.000000141 -0.000001370 7 7 -0.000000237 0.000000198 0.000003720 8 7 -0.000000101 -0.000001241 0.000004866 9 7 -0.000000347 0.000002739 -0.000000374 10 6 0.000000071 0.000000012 0.000000224 11 6 0.000000206 -0.000000487 -0.000001602 12 6 0.000000081 -0.000001384 0.000001338 13 6 -0.000000019 0.000000383 0.000000070 14 6 0.000000030 0.000001022 -0.000002824 15 6 0.000000247 -0.000001071 -0.000001605 16 6 0.000000050 -0.000000905 -0.000000024 17 6 -0.000000344 0.000001944 0.000000297 18 6 0.000000184 -0.000001083 -0.000001561 19 6 0.000000093 -0.000000624 -0.000000225 20 6 -0.000000371 0.000002241 0.000000413 21 6 0.000000004 -0.000001944 0.000003624 22 6 0.000000554 -0.000002811 -0.000001719 23 6 -0.000000087 0.000000987 0.000000050 24 6 0.000000099 -0.000000288 -0.000001252 25 6 -0.000000462 0.000000183 0.000005188 26 6 0.000000247 -0.000001090 -0.000001550 27 6 -0.000000152 0.000001273 -0.000000696 28 6 0.000000118 -0.000000349 -0.000001204 29 6 -0.000000335 0.000002080 -0.000000527 30 6 -0.000000170 0.000001272 -0.000000783 31 6 -0.000000148 0.000002138 -0.000000602 32 1 0.000000327 -0.000001433 -0.000002066 33 1 0.000000090 -0.000001412 0.000001563 34 1 0.000000293 -0.000002593 0.000000896 35 1 -0.000000116 0.000002008 -0.000002402 36 1 -0.000000028 0.000001492 -0.000002830 37 1 0.000000156 0.000000678 -0.000004048 38 1 -0.000000327 0.000001570 0.000001820 39 1 -0.000000407 0.000002907 0.000000608 40 1 0.000000257 -0.000001619 -0.000000403 41 1 -0.000000500 0.000003473 0.000000583 42 1 0.000000225 -0.000003145 0.000003168 43 1 0.000000636 -0.000003754 -0.000001801 44 1 -0.000000494 0.000001013 0.000005969 45 1 0.000000446 -0.000002356 -0.000002000 46 1 -0.000000211 0.000001924 -0.000000484 47 1 0.000000245 -0.000000951 -0.000001574 48 1 -0.000000436 0.000003348 -0.000000092 ------------------------------------------------------------------- Cartesian Forces: Max 0.000005969 RMS 0.000001631 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000195 RMS 0.000000035 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 51 DE= -1.73D-11 DEPred=-1.33D-12 R= 1.30D+01 Trust test= 1.30D+01 RLast= 1.40D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 -1 0 -1 0 0 -1 -1 0 0 -1 0 -1 -1 0 0 -1 0 0 ITU= -1 -1 -1 0 -1 0 0 -1 -1 0 -1 -1 0 0 0 0 0 -1 0 0 ITU= 0 0 0 -1 1 1 0 1 0 0 0 Eigenvalues --- 0.00075 0.00265 0.00360 0.00517 0.00566 Eigenvalues --- 0.00903 0.00928 0.01294 0.01468 0.01492 Eigenvalues --- 0.01569 0.01819 0.01939 0.02092 0.02104 Eigenvalues --- 0.02147 0.02154 0.02183 0.02187 0.02194 Eigenvalues --- 0.02198 0.02206 0.02215 0.02236 0.02244 Eigenvalues --- 0.02269 0.02274 0.02283 0.02308 0.02485 Eigenvalues --- 0.02504 0.02595 0.02803 0.02917 0.04040 Eigenvalues --- 0.04876 0.05147 0.05272 0.05602 0.05644 Eigenvalues --- 0.05720 0.05836 0.06605 0.06788 0.07050 Eigenvalues --- 0.07544 0.08382 0.08436 0.09241 0.12491 Eigenvalues --- 0.13751 0.15012 0.15726 0.15928 0.15984 Eigenvalues --- 0.16000 0.16001 0.16004 0.16005 0.16009 Eigenvalues --- 0.16015 0.16051 0.16090 0.16248 0.17267 Eigenvalues --- 0.17411 0.19569 0.20376 0.21521 0.22025 Eigenvalues --- 0.22513 0.22730 0.23257 0.23899 0.24097 Eigenvalues --- 0.24288 0.24370 0.24882 0.24992 0.25002 Eigenvalues --- 0.25359 0.25510 0.25977 0.26924 0.27539 Eigenvalues --- 0.28156 0.29131 0.29613 0.30625 0.31497 Eigenvalues --- 0.32627 0.33629 0.33825 0.34115 0.34409 Eigenvalues --- 0.34568 0.34575 0.34627 0.34936 0.35113 Eigenvalues --- 0.35460 0.35477 0.35514 0.35598 0.35628 Eigenvalues --- 0.35651 0.35742 0.35911 0.36091 0.36321 Eigenvalues --- 0.37151 0.39208 0.40455 0.42055 0.42353 Eigenvalues --- 0.42867 0.43421 0.44305 0.45845 0.46150 Eigenvalues --- 0.46671 0.46821 0.47333 0.47520 0.47714 Eigenvalues --- 0.48111 0.49031 0.49581 0.50109 0.52434 Eigenvalues --- 0.52843 0.53358 0.54803 0.56625 0.60341 Eigenvalues --- 0.64016 0.65582 1.29020 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 51 50 49 48 47 46 45 44 43 42 RFO step: Lambda=-3.57405436D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. 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: 0.23681 0.76319 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00000216 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29779 -0.00000 -0.00000 0.00000 -0.00000 3.29779 R2 3.24217 0.00000 -0.00000 0.00000 0.00000 3.24217 R3 2.55464 -0.00000 -0.00000 -0.00000 -0.00000 2.55464 R4 2.53213 -0.00000 0.00000 -0.00000 -0.00000 2.53213 R5 2.65871 -0.00000 -0.00000 0.00000 0.00000 2.65871 R6 1.83934 0.00000 -0.00000 0.00000 0.00000 1.83934 R7 2.54915 0.00000 0.00000 -0.00000 0.00000 2.54915 R8 2.74124 0.00000 0.00000 -0.00000 -0.00000 2.74124 R9 2.53557 0.00000 -0.00000 0.00000 0.00000 2.53557 R10 2.44885 -0.00000 0.00000 -0.00000 0.00000 2.44885 R11 2.60878 -0.00000 -0.00000 -0.00000 -0.00000 2.60878 R12 2.49833 0.00000 0.00000 0.00000 0.00000 2.49833 R13 2.49887 0.00000 0.00000 -0.00000 0.00000 2.49887 R14 2.56132 -0.00000 -0.00000 -0.00000 -0.00000 2.56132 R15 2.18818 0.00000 -0.00000 0.00000 0.00000 2.18818 R16 2.93982 0.00000 -0.00000 0.00000 0.00000 2.93982 R17 2.92475 -0.00000 0.00000 -0.00000 -0.00000 2.92475 R18 2.89469 0.00000 0.00000 0.00000 0.00000 2.89469 R19 2.89268 0.00000 0.00000 0.00000 0.00000 2.89268 R20 2.84854 -0.00000 0.00000 -0.00000 -0.00000 2.84854 R21 2.06949 -0.00000 -0.00000 -0.00000 -0.00000 2.06949 R22 2.06506 -0.00000 0.00000 -0.00000 -0.00000 2.06506 R23 2.05967 0.00000 0.00000 0.00000 0.00000 2.05967 R24 2.63332 0.00000 0.00000 0.00000 0.00000 2.63332 R25 2.63704 0.00000 -0.00000 0.00000 0.00000 2.63704 R26 2.06065 0.00000 0.00000 -0.00000 0.00000 2.06065 R27 2.06429 0.00000 -0.00000 0.00000 0.00000 2.06429 R28 2.06364 -0.00000 -0.00000 -0.00000 -0.00000 2.06364 R29 2.61506 -0.00000 -0.00000 -0.00000 -0.00000 2.61506 R30 2.63055 -0.00000 0.00000 -0.00000 0.00000 2.63055 R31 2.04781 0.00000 -0.00000 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0.00000 -3.12725 D61 1.05506 -0.00000 0.00000 -0.00000 0.00000 1.05507 D62 -1.03790 -0.00000 0.00000 -0.00000 0.00000 -1.03790 D63 1.86212 -0.00000 0.00000 -0.00000 0.00000 1.86212 D64 -1.28137 -0.00000 0.00000 -0.00000 0.00000 -1.28137 D65 -2.25782 -0.00000 0.00000 -0.00000 0.00000 -2.25782 D66 0.88189 -0.00000 0.00000 -0.00000 0.00000 0.88189 D67 -0.17280 -0.00000 0.00000 -0.00000 0.00000 -0.17280 D68 2.96690 -0.00000 0.00000 -0.00000 0.00000 2.96690 D69 0.00795 -0.00000 -0.00000 0.00000 0.00000 0.00795 D70 3.14096 0.00000 0.00000 0.00000 0.00000 3.14096 D71 -3.13545 -0.00000 -0.00000 0.00000 0.00000 -3.13545 D72 -0.00244 0.00000 0.00000 0.00000 0.00000 -0.00244 D73 3.13989 -0.00000 -0.00000 0.00000 -0.00000 3.13989 D74 0.00725 -0.00000 -0.00000 0.00000 0.00000 0.00725 D75 0.00009 -0.00000 -0.00000 -0.00000 -0.00000 0.00009 D76 -3.13256 -0.00000 -0.00000 0.00000 -0.00000 -3.13256 D77 3.13615 0.00000 0.00000 -0.00000 -0.00000 3.13615 D78 -0.00367 0.00000 0.00000 -0.00000 -0.00000 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3.13853 D97 3.14013 0.00000 0.00000 0.00000 0.00000 3.14013 D98 -0.00087 0.00000 0.00000 0.00000 0.00000 -0.00087 D99 -0.00175 0.00000 0.00000 -0.00000 0.00000 -0.00175 D100 3.14044 0.00000 0.00000 0.00000 0.00000 3.14044 D101 -3.13318 -0.00000 -0.00000 0.00000 -0.00000 -3.13319 D102 0.02183 -0.00000 -0.00000 -0.00000 -0.00000 0.02183 D103 0.00828 0.00000 -0.00000 0.00000 -0.00000 0.00828 D104 -3.11989 -0.00000 -0.00000 0.00000 -0.00000 -3.11989 D105 3.13486 0.00000 0.00000 0.00000 0.00000 3.13486 D106 -0.00403 -0.00000 0.00000 -0.00000 0.00000 -0.00403 D107 -0.00660 0.00000 0.00000 0.00000 0.00000 -0.00660 D108 3.13769 -0.00000 0.00000 -0.00000 0.00000 3.13769 D109 -0.00445 -0.00000 0.00000 -0.00000 0.00000 -0.00445 D110 -3.13934 -0.00000 0.00000 -0.00000 0.00000 -3.13934 D111 3.12389 -0.00000 0.00000 -0.00000 0.00000 3.12389 D112 -0.01101 0.00000 0.00000 -0.00000 0.00000 -0.01101 D113 0.00115 -0.00000 0.00000 -0.00000 -0.00000 0.00115 D114 -3.13882 -0.00000 -0.00000 -0.00000 -0.00000 -3.13882 D115 3.14000 0.00000 -0.00000 0.00000 0.00000 3.14000 D116 0.00003 0.00000 -0.00000 0.00000 -0.00000 0.00003 D117 -0.00112 0.00000 -0.00000 0.00000 0.00000 -0.00112 D118 -3.13950 0.00000 0.00000 0.00000 0.00000 -3.13950 D119 3.13381 0.00000 0.00000 0.00000 0.00000 3.13381 D120 -0.00457 0.00000 0.00000 0.00000 0.00000 -0.00457 D121 0.00277 0.00000 -0.00000 0.00000 -0.00000 0.00277 D122 3.14114 0.00000 -0.00000 0.00000 -0.00000 3.14114 D123 -3.14044 0.00000 -0.00000 0.00000 0.00000 -3.14044 D124 -0.00206 0.00000 -0.00000 0.00000 -0.00000 -0.00206 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=-3.047982D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.754064 -1.556159 2.612420 2 9 0 -3.553499 -0.916322 1.743566 3 9 0 -6.941338 -0.984601 -1.483179 4 8 0 -0.784394 0.301707 -1.226874 5 7 0 -2.197475 2.004084 0.781230 6 7 0 1.567657 -1.039563 0.239325 7 7 0 -1.989665 2.741072 -0.329326 8 7 0 -3.821808 3.467812 0.764225 9 7 0 8.692217 0.789786 -1.727329 10 6 0 -1.505907 -0.181833 -0.120053 11 6 0 -0.868394 -1.541086 0.287587 12 6 0 -1.382551 0.832741 1.042201 13 6 0 -2.976642 -0.398235 -0.489566 14 6 0 -0.781962 -2.492229 -0.908669 15 6 0 0.496942 -1.353666 0.898269 16 6 0 -3.934257 -0.760062 0.455885 17 6 0 -3.422263 -0.242389 -1.802747 18 6 0 2.666616 -0.934881 1.068262 19 6 0 -5.270399 -0.963013 0.158350 20 6 0 -4.754779 -0.437299 -2.155099 21 6 0 -3.298941 2.439999 1.411373 22 6 0 2.412611 -1.177123 2.390776 23 6 0 -5.654071 -0.794282 -1.163519 24 6 0 3.971121 -0.574312 0.481713 25 6 0 -2.987405 3.607764 -0.294674 26 6 0 5.155680 -0.667601 1.224287 27 6 0 4.030143 -0.128890 -0.844979 28 6 0 6.372304 -0.315624 0.661885 29 6 0 5.242507 0.224080 -1.418421 30 6 0 6.417060 0.132557 -0.663782 31 6 0 7.677351 0.496631 -1.253076 32 1 0 -1.521972 -1.972917 1.052871 33 1 0 -0.337307 1.141083 1.123188 34 1 0 -1.711332 0.407156 1.990213 35 1 0 -0.120403 -2.072920 -1.667347 36 1 0 -1.770854 -2.649572 -1.345263 37 1 0 -0.384172 -3.457681 -0.588984 38 1 0 -1.022319 1.238099 -1.344977 39 1 0 -2.696932 0.030387 -2.560242 40 1 0 -5.980193 -1.239412 0.927724 41 1 0 -5.097967 -0.317309 -3.175455 42 1 0 -3.666329 1.987476 2.321975 43 1 0 3.091408 -1.146327 3.230067 44 1 0 -3.109539 4.364489 -1.056135 45 1 0 5.133580 -1.029367 2.246521 46 1 0 3.112433 -0.061548 -1.417230 47 1 0 7.287271 -0.390943 1.238492 48 1 0 5.285706 0.571059 -2.444702 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.440653 0.000000 3 F 8.736122 4.679102 0.000000 4 O 4.534171 4.239699 6.295096 0.000000 5 N 4.973949 3.360604 6.046820 2.987870 0.000000 6 N 2.561325 5.338929 8.681765 3.079106 4.871721 7 N 5.886266 4.485419 6.303260 2.865095 1.348952 8 N 7.042352 4.500192 5.882711 4.818151 2.186606 9 N 9.346184 12.841942 15.735822 9.502360 11.240675 10 C 3.802980 2.864468 5.660959 1.406928 2.463495 11 C 2.835040 3.117690 6.350270 2.386742 3.818163 12 C 3.568971 2.874743 6.370274 2.405928 1.450604 13 C 4.988113 2.363907 4.129154 2.416504 2.827218 14 C 3.953944 4.147197 6.367174 2.811999 5.007620 15 C 1.745116 4.160753 7.818920 2.983005 4.306747 16 C 5.221568 1.351856 3.585097 3.725677 3.280666 17 C 6.217829 3.612166 3.610664 2.754273 3.636438 18 C 2.535402 6.256693 9.941082 4.325075 5.690280 19 C 6.532108 2.337270 2.342461 4.862366 4.316770 20 C 7.370783 4.107569 2.352033 4.143873 4.595888 21 C 5.817100 3.382313 5.776969 4.225587 1.341764 22 C 1.715684 6.006776 10.126250 5.049274 5.827830 23 C 7.476789 3.588654 1.339948 4.991889 4.853963 24 C 3.981631 7.637352 11.095535 5.128509 6.692489 25 C 7.008273 4.994220 6.175431 4.080718 2.086467 26 C 4.700071 8.728190 12.400351 6.498633 7.836012 27 C 4.972263 8.051846 11.023290 4.848817 6.780660 28 C 6.075207 10.002622 13.501922 7.427439 8.878987 29 C 6.289917 9.416390 12.243822 6.030444 7.959913 30 C 6.756832 10.310553 13.430050 7.225415 8.933134 31 C 8.190721 11.709325 14.695342 8.464031 10.194263 32 H 2.790380 2.391768 6.064474 3.303812 4.043096 33 H 3.268642 3.868033 7.411135 2.535199 2.078926 34 H 3.212464 2.281668 6.430739 3.349624 2.061105 35 H 4.398652 4.975761 6.909668 2.504747 5.189578 36 H 4.820168 3.965204 5.433696 3.114028 5.134247 37 H 3.893630 4.684434 7.064852 3.834068 5.915778 38 H 5.159884 4.537345 6.324104 0.973337 2.547250 39 H 6.417393 4.489178 4.495025 2.347186 3.912847 40 H 6.949011 2.580471 2.607907 5.832124 4.985046 41 H 8.323492 5.190468 2.589806 4.773579 5.427438 42 H 5.672881 2.962993 5.834220 4.872545 2.128780 43 H 2.452065 6.813030 11.085884 6.081362 6.625267 44 H 7.964911 5.993529 6.593771 4.684191 3.127184 45 H 4.426234 8.702360 12.637891 6.989896 8.068040 46 H 4.902433 7.426703 10.096271 3.918349 6.106978 47 H 6.777035 10.865239 14.498732 8.468151 9.793143 48 H 7.115850 9.893707 12.363058 6.196917 8.273947 6 7 8 9 10 6 N 0.000000 7 N 5.222175 0.000000 8 N 7.045444 2.254052 0.000000 9 N 7.614040 10.948267 13.037656 0.000000 10 C 3.211176 2.970049 4.411944 10.369625 0.000000 11 C 2.487609 4.469308 5.834287 10.044806 1.555687 12 C 3.585228 2.427221 3.601506 10.448593 1.547711 13 C 4.646852 3.294700 4.151220 11.794308 1.531806 14 C 2.991461 5.402001 6.896472 10.059916 2.546358 15 C 1.295877 4.945411 6.474274 8.868522 2.534084 16 C 5.513264 4.081168 4.240595 12.907219 2.561823 17 C 5.450215 3.622754 4.529302 12.158606 2.550989 18 C 1.380509 6.094821 7.847024 6.862774 4.403309 19 C 6.838963 4.972051 4.700821 14.197983 3.854756 20 C 6.787429 4.591443 4.964151 13.509642 3.842115 21 C 6.096296 2.198837 1.322343 12.504501 3.526221 22 C 2.315515 6.490859 7.942862 7.762794 4.759165 23 C 7.360808 5.159697 5.023827 14.444485 4.321016 24 C 2.460051 6.868808 8.783411 5.387892 5.523948 25 C 6.529272 1.322059 1.355390 12.099879 4.072636 26 C 3.739307 8.067758 9.894876 4.831471 6.813220 27 C 2.840577 6.688847 8.785154 4.832954 5.583563 28 C 4.877221 8.958149 10.874042 3.508884 7.918052 29 C 4.224860 7.734707 9.871552 3.509408 6.884157 30 C 5.070126 8.808475 10.862667 2.596040 7.947823 31 C 6.474220 9.967048 12.046911 1.157933 9.277731 32 H 3.328485 4.934663 5.913890 10.940370 2.141026 33 H 3.027428 2.720304 4.205267 9.475292 2.159023 34 H 3.988781 3.302257 3.914687 11.054427 2.200529 35 H 2.748230 5.334694 7.093142 9.266118 2.808906 36 H 4.030968 5.489904 6.788133 11.020482 2.767865 37 H 3.216057 6.408554 7.849265 10.085516 3.494191 38 H 3.795488 2.055781 4.154214 9.732389 1.936621 39 H 5.212398 3.581204 4.912567 11.444787 2.723619 40 H 7.581812 5.774837 5.181054 15.048142 4.715458 41 H 7.524156 5.207272 5.610420 13.910137 4.717704 42 H 6.394920 3.226222 2.154566 13.060053 3.916225 43 H 3.358236 7.321096 8.669671 7.726149 5.769650 44 H 7.263481 2.101868 2.150597 12.349512 4.910898 45 H 4.092034 8.461195 10.130192 5.636018 7.099421 46 H 2.467190 5.921961 8.080769 5.652868 4.798563 47 H 5.842348 9.916104 11.769730 3.487705 8.899964 48 H 4.860246 7.881294 10.081429 3.488092 7.217815 11 12 13 14 15 11 C 0.000000 12 C 2.543394 0.000000 13 C 2.520869 2.530363 0.000000 14 C 1.530741 3.901541 3.062200 0.000000 15 C 1.507383 2.886795 3.860663 2.489367 0.000000 16 C 3.168255 3.064636 1.393493 3.846995 4.492616 17 C 3.546597 3.661974 1.395461 3.582225 4.887800 18 C 3.670590 4.418249 5.878875 4.269225 2.216250 19 C 4.441679 4.372789 2.449508 4.860359 5.827719 20 C 4.721128 4.817432 2.436658 4.643231 6.143563 21 C 4.797863 2.528264 3.431184 6.003719 5.391094 22 C 3.914188 4.501273 6.160120 4.777147 2.434857 23 C 5.056296 5.075262 2.789211 5.165793 6.511440 24 C 4.938951 5.563789 7.017534 5.310684 3.584805 25 C 5.598204 3.473261 4.010751 6.515433 6.178962 26 C 6.158721 6.710637 8.315317 6.567675 4.720255 27 C 5.222324 5.812352 7.020961 5.361509 4.125833 28 C 7.353202 7.848641 9.419950 7.641190 5.971038 29 C 6.585544 7.093414 8.294845 6.628153 5.511508 30 C 7.535517 8.014647 9.410298 7.666511 6.300528 31 C 8.919400 9.352171 10.718736 8.978412 7.720762 32 H 1.095127 2.809140 2.640984 2.159847 2.117401 33 H 2.859076 1.092781 3.454934 4.186540 2.640139 34 H 2.721237 1.089930 2.898098 4.204007 3.028087 35 H 2.159654 4.168637 3.514234 1.090446 2.735110 36 H 2.170109 4.239961 2.693447 1.092373 3.443212 37 H 2.162448 4.697365 4.011357 1.092032 2.723080 38 H 3.226891 2.447999 2.688623 3.763440 3.749340 39 H 3.731381 3.917775 2.132991 3.571889 4.906907 40 H 5.160550 5.044327 3.426020 5.653627 6.478210 41 H 5.601748 5.737208 3.423532 5.338211 6.998020 42 H 4.941450 2.861272 3.751273 6.230921 5.524762 43 H 4.949147 5.359083 7.156573 5.826112 3.494499 44 H 6.457874 4.456315 4.798146 7.242509 7.037307 45 H 6.334269 6.883153 8.582551 6.862129 4.839562 46 H 4.576289 5.201292 6.168529 4.618784 3.724500 47 H 8.291075 8.757953 10.408368 8.610356 6.866670 48 H 7.056876 7.529450 8.545670 6.968481 6.149169 16 17 18 19 20 16 C 0.000000 17 C 2.373087 0.000000 18 C 6.631523 6.767325 0.000000 19 C 1.383832 2.789410 7.989051 0.000000 20 C 2.755843 1.392028 8.106464 2.427815 0.000000 21 C 3.399555 4.188196 6.862610 4.127615 4.808122 22 C 6.648344 7.246041 1.368299 8.003637 8.519612 23 C 2.362499 2.386245 8.615942 1.386727 1.385422 24 C 7.907602 7.745389 1.475053 9.255341 9.116627 25 C 4.531861 4.157771 7.379781 5.129258 4.790337 26 C 9.122826 9.106308 2.508231 10.484589 10.473323 27 C 8.094584 7.514556 2.483811 9.391619 8.887428 28 C 10.318196 10.100164 3.778988 11.671555 11.478771 29 C 9.417779 8.685824 3.763243 10.696569 10.046186 30 C 10.449889 9.912118 4.266759 11.767449 11.285333 31 C 11.803782 11.137761 5.704849 13.105988 12.499750 32 H 2.765236 3.841925 4.315324 3.983814 4.806270 33 H 4.122827 4.471247 3.651876 5.449177 5.722982 34 H 2.942441 4.211382 4.670919 4.230844 5.211458 35 H 4.558201 3.777758 4.067697 5.575619 4.938684 36 H 3.390383 2.954822 5.334455 4.165591 3.801815 37 H 4.579520 4.587081 4.291653 5.536884 5.538739 38 H 3.964232 2.856769 4.914652 5.015084 4.170673 39 H 3.354520 1.083656 6.547170 3.873024 2.148861 40 H 2.153663 3.872020 8.653312 1.082655 3.413037 41 H 3.838864 2.167470 8.870134 3.400136 1.083191 42 H 3.332123 4.695231 7.086477 3.994959 5.206578 43 H 7.563416 8.280955 2.213269 8.910042 9.542818 44 H 5.406236 4.677451 8.121598 5.875931 5.193429 45 H 9.246868 9.498334 2.735531 10.611674 10.839947 46 H 7.324775 6.548556 2.671916 8.577119 7.910668 47 H 11.254840 11.133971 4.655674 12.617014 12.511178 48 H 9.756691 8.769408 4.633401 10.980009 10.095147 21 22 23 24 25 21 C 0.000000 22 C 6.831151 0.000000 23 C 4.757865 8.823318 0.000000 24 C 7.924906 2.537096 9.767267 0.000000 25 C 2.090771 7.698503 5.219579 8.155588 0.000000 26 C 9.009595 3.024027 11.071061 1.401177 9.321792 27 C 8.087384 3.766339 9.712271 1.400713 7.969403 28 C 10.084056 4.405726 12.173534 2.421789 10.193730 29 C 9.266843 4.947895 10.947029 2.421645 8.969034 30 C 10.199570 5.203960 12.116970 2.791853 10.032809 31 C 11.461019 6.617900 13.394077 4.229960 11.150547 32 H 4.770741 4.231338 4.834853 5.697051 5.925147 33 H 3.246770 3.813516 6.102676 4.681519 3.888170 34 H 2.643485 4.435909 5.189863 5.960631 4.134364 35 H 6.320448 4.866926 5.701776 4.858482 6.509539 36 H 5.986470 5.798920 4.307494 6.372976 6.460494 37 H 6.876040 4.679947 5.932589 5.331865 7.535512 38 H 3.771610 5.620310 5.061287 5.617479 3.252693 39 H 4.684268 7.216515 3.372771 7.354052 4.244384 40 H 4.578328 8.519599 2.162821 9.983483 5.826332 41 H 5.646081 9.387811 2.141177 9.782090 5.306559 42 H 1.081178 6.853680 4.882414 8.263169 3.151685 43 H 7.550228 1.079872 9.793413 2.941861 8.483934 44 H 3.134985 8.548965 5.753181 8.768835 1.080450 45 H 9.156494 2.728794 11.316229 2.161696 9.690771 46 H 7.440729 4.029289 8.800731 2.146219 7.206386 47 H 10.959562 5.070321 13.168549 3.406345 11.131451 48 H 9.594708 5.890048 11.098843 3.406452 9.071304 26 27 28 29 30 26 C 0.000000 27 C 2.416383 0.000000 28 C 1.385770 2.791278 0.000000 29 C 2.790437 1.386813 2.428044 0.000000 30 C 2.407517 2.408020 1.400094 1.399081 0.000000 31 C 3.721773 3.722896 2.455602 2.455624 1.438107 32 H 6.806193 6.150467 8.075834 7.529426 8.390956 33 H 5.783983 4.955918 6.881401 6.199596 7.059168 34 H 6.992681 6.425744 8.223870 7.746495 8.555106 35 H 6.178472 4.656455 7.118192 5.839433 6.972065 36 H 7.649030 6.344737 8.705572 7.579609 8.674479 37 H 6.462388 5.534669 7.555605 6.775164 7.691044 38 H 6.957045 5.257949 7.818056 6.346784 7.551861 39 H 8.744905 6.944137 9.630830 8.023464 9.309771 40 H 11.154487 10.226562 12.389845 11.558339 12.574063 41 H 11.163231 9.422792 12.095136 10.502651 11.794351 42 H 9.278049 8.587449 10.432369 9.821786 10.678492 43 H 2.917799 4.303766 4.248519 5.302234 5.278027 44 H 9.941634 8.438607 10.712628 9.329036 10.431647 45 H 1.084585 3.403792 2.134230 3.874893 3.386333 46 H 3.394079 1.083604 3.874795 2.149139 3.394984 47 H 2.149517 3.875359 1.084118 3.408592 2.156378 48 H 3.874618 2.150693 3.408487 1.084211 2.154975 31 32 33 34 35 31 C 0.000000 32 H 9.800184 0.000000 33 H 8.384312 3.332473 0.000000 34 H 9.933494 2.564998 1.782786 0.000000 35 H 8.220656 3.061696 4.261919 4.696763 0.000000 36 H 9.958699 2.504167 4.745248 4.524658 1.777711 37 H 9.003653 2.488936 4.907378 4.832243 1.774825 38 H 8.731694 4.038558 2.563297 3.505524 3.446770 39 H 10.466701 4.295153 4.513218 4.671189 3.443787 40 H 13.939091 4.519893 6.127572 4.697153 6.462684 41 H 12.944760 5.779924 6.577928 6.219187 5.489327 42 H 11.986772 4.679060 3.638112 2.535644 6.706347 43 H 6.620329 5.167853 4.628959 5.197773 5.929500 44 H 11.461069 6.865201 4.777559 5.186107 7.123816 45 H 4.587660 6.827258 5.991939 6.998722 6.634131 46 H 4.601846 5.588600 4.449803 5.924446 3.815679 47 H 2.673548 8.952087 7.777826 9.065147 8.133054 48 H 2.673103 8.065315 6.683789 8.285763 6.068024 36 37 38 39 40 36 H 0.000000 37 H 1.774228 0.000000 38 H 3.959077 4.798864 0.000000 39 H 3.084798 4.626157 2.395781 0.000000 40 H 4.987340 6.207784 5.990305 4.955613 0.000000 41 H 4.456315 6.226687 4.730841 2.502868 4.297054 42 H 6.208355 6.992565 4.582455 5.348454 4.208409 43 H 6.843609 5.657488 6.598428 8.271470 9.359668 44 H 7.146518 8.296517 3.770177 4.606193 6.601519 45 H 7.949665 6.662010 7.478993 9.249052 11.193717 46 H 5.527164 4.944286 4.334798 5.921457 9.463722 47 H 9.686425 8.461418 8.853099 10.690753 13.298199 48 H 7.834301 7.198746 6.437819 8.001762 11.898384 41 42 43 44 45 41 H 0.000000 42 H 6.130526 0.000000 43 H 10.429950 7.504156 0.000000 44 H 5.510408 4.167953 9.337685 0.000000 45 H 11.601267 9.302980 2.269694 10.389910 0.000000 46 H 8.400443 8.008231 4.772270 7.644156 4.294738 47 H 13.148478 11.261091 4.705555 11.660750 2.462132 48 H 10.447194 10.240429 6.321975 9.316564 4.959040 46 47 48 46 H 0.000000 47 H 4.958894 0.000000 48 H 2.485760 4.300887 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2893848 0.0618054 0.0598615 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3108.1290763738 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : TetraHydroFuran, Eps= 7.425700 Eps(inf)= 1.974025 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-44069.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= 41270043. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 568. Iteration 1 A*A^-1 deviation from orthogonality is 2.55D-15 for 2040 95. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 568. Iteration 1 A^-1*A deviation from orthogonality is 2.22D-15 for 3195 623. Error on total polarization charges = 0.00945 SCF Done: E(RM062X) = -1794.88001253 A.U. after 2 cycles NFock= 2 Conv=0.72D-08 -V/T= 2.0070 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000529 -0.000003086 -0.000001871 2 9 0.000000336 -0.000002383 -0.000000397 3 9 -0.000000175 0.000001268 0.000000053 4 8 -0.000000228 0.000001402 0.000000629 5 7 -0.000000039 -0.000001125 0.000002950 6 7 0.000000123 -0.000000304 -0.000001439 7 7 -0.000000291 0.000000211 0.000003727 8 7 -0.000000111 -0.000001262 0.000005031 9 7 -0.000000388 0.000002772 -0.000000345 10 6 -0.000000004 0.000000011 0.000000138 11 6 0.000000166 -0.000000465 -0.000001632 12 6 0.000000110 -0.000001425 0.000001337 13 6 -0.000000046 0.000000363 0.000000114 14 6 0.000000029 0.000001038 -0.000002817 15 6 0.000000263 -0.000001063 -0.000001645 16 6 0.000000139 -0.000000882 -0.000000159 17 6 -0.000000278 0.000001894 0.000000383 18 6 0.000000230 -0.000001136 -0.000001518 19 6 0.000000065 -0.000000582 -0.000000207 20 6 -0.000000326 0.000002215 0.000000369 21 6 0.000000041 -0.000001973 0.000003663 22 6 0.000000488 -0.000002720 -0.000001690 23 6 -0.000000129 0.000000967 0.000000106 24 6 0.000000162 -0.000000310 -0.000001238 25 6 -0.000000356 0.000000107 0.000005025 26 6 0.000000206 -0.000001199 -0.000001588 27 6 -0.000000163 0.000001363 -0.000000649 28 6 0.000000130 -0.000000430 -0.000001267 29 6 -0.000000333 0.000002181 -0.000000516 30 6 -0.000000177 0.000001267 -0.000000769 31 6 -0.000000099 0.000002121 -0.000000630 32 1 0.000000331 -0.000001433 -0.000002051 33 1 0.000000100 -0.000001409 0.000001569 34 1 0.000000295 -0.000002591 0.000000902 35 1 -0.000000132 0.000002000 -0.000002402 36 1 -0.000000020 0.000001483 -0.000002819 37 1 0.000000169 0.000000672 -0.000004049 38 1 -0.000000323 0.000001536 0.000001800 39 1 -0.000000421 0.000002882 0.000000599 40 1 0.000000246 -0.000001598 -0.000000403 41 1 -0.000000502 0.000003456 0.000000567 42 1 0.000000248 -0.000003128 0.000003139 43 1 0.000000614 -0.000003713 -0.000001807 44 1 -0.000000516 0.000001033 0.000005957 45 1 0.000000457 -0.000002408 -0.000002022 46 1 -0.000000236 0.000001980 -0.000000474 47 1 0.000000260 -0.000001004 -0.000001585 48 1 -0.000000444 0.000003407 -0.000000070 ------------------------------------------------------------------- Cartesian Forces: Max 0.000005957 RMS 0.000001631 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000326 RMS 0.000000055 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 52 DE= -3.50D-11 DEPred=-3.05D-12 R= 1.15D+01 Trust test= 1.15D+01 RLast= 1.05D-05 DXMaxT set to 5.00D-02 ITU= 0 0 -1 -1 0 -1 0 0 -1 -1 0 0 -1 0 -1 -1 0 0 -1 0 ITU= 0 -1 -1 -1 0 -1 0 0 -1 -1 0 -1 -1 0 0 0 0 0 -1 0 ITU= 0 0 0 0 -1 1 1 0 1 0 0 0 Eigenvalues --- 0.00178 0.00257 0.00364 0.00473 0.00569 Eigenvalues --- 0.00902 0.00941 0.01274 0.01442 0.01491 Eigenvalues --- 0.01566 0.01822 0.01938 0.02092 0.02105 Eigenvalues --- 0.02146 0.02153 0.02181 0.02187 0.02194 Eigenvalues --- 0.02198 0.02207 0.02216 0.02235 0.02239 Eigenvalues --- 0.02268 0.02273 0.02283 0.02306 0.02477 Eigenvalues --- 0.02502 0.02597 0.02804 0.02920 0.04039 Eigenvalues --- 0.04877 0.05144 0.05270 0.05593 0.05644 Eigenvalues --- 0.05720 0.05837 0.06397 0.06496 0.06981 Eigenvalues --- 0.07530 0.08401 0.08426 0.09232 0.12441 Eigenvalues --- 0.13650 0.14858 0.15596 0.15924 0.15979 Eigenvalues --- 0.16000 0.16001 0.16004 0.16005 0.16008 Eigenvalues --- 0.16012 0.16047 0.16092 0.16236 0.17228 Eigenvalues --- 0.17381 0.19486 0.20381 0.21344 0.22020 Eigenvalues --- 0.22492 0.22736 0.23215 0.23867 0.24070 Eigenvalues --- 0.24268 0.24323 0.24880 0.24965 0.25000 Eigenvalues --- 0.25345 0.25500 0.25975 0.26826 0.27526 Eigenvalues --- 0.28090 0.29054 0.29585 0.30590 0.31477 Eigenvalues --- 0.32625 0.33575 0.33790 0.34101 0.34365 Eigenvalues --- 0.34562 0.34573 0.34628 0.34926 0.35069 Eigenvalues --- 0.35456 0.35476 0.35513 0.35590 0.35626 Eigenvalues --- 0.35645 0.35731 0.35915 0.36091 0.36302 Eigenvalues --- 0.37083 0.39117 0.40418 0.42011 0.42331 Eigenvalues --- 0.42830 0.43419 0.44239 0.45905 0.46143 Eigenvalues --- 0.46607 0.46814 0.47322 0.47508 0.47704 Eigenvalues --- 0.48103 0.48697 0.49566 0.50009 0.52438 Eigenvalues --- 0.52854 0.53239 0.54769 0.56607 0.60303 Eigenvalues --- 0.63803 0.65402 1.28987 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 52 51 50 49 48 47 46 45 44 43 RFO step: Lambda=-1.10053027D-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: 0.39645 0.60355 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00000415 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29779 0.00000 0.00000 -0.00000 0.00000 3.29779 R2 3.24217 -0.00000 -0.00000 0.00000 0.00000 3.24217 R3 2.55464 0.00000 0.00000 -0.00000 -0.00000 2.55464 R4 2.53213 0.00000 0.00000 -0.00000 -0.00000 2.53213 R5 2.65871 -0.00000 -0.00000 0.00000 0.00000 2.65871 R6 1.83934 -0.00000 -0.00000 0.00000 0.00000 1.83934 R7 2.54915 0.00000 -0.00000 -0.00000 -0.00000 2.54915 R8 2.74124 0.00000 0.00000 -0.00000 0.00000 2.74124 R9 2.53557 -0.00000 -0.00000 0.00000 -0.00000 2.53557 R10 2.44885 0.00000 -0.00000 0.00000 0.00000 2.44885 R11 2.60878 0.00000 0.00000 -0.00000 -0.00000 2.60878 R12 2.49833 0.00000 -0.00000 0.00000 0.00000 2.49833 R13 2.49887 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0.00000 2.04781 R32 2.58571 0.00000 -0.00000 0.00000 0.00000 2.58571 R33 2.78745 -0.00000 -0.00000 -0.00000 -0.00000 2.78745 R34 2.62053 -0.00000 -0.00000 0.00000 0.00000 2.62053 R35 2.04592 -0.00000 0.00000 -0.00000 -0.00000 2.04592 R36 2.61807 -0.00000 0.00000 -0.00000 -0.00000 2.61807 R37 2.04693 0.00000 0.00000 -0.00000 -0.00000 2.04693 R38 2.04313 -0.00000 -0.00000 -0.00000 -0.00000 2.04313 R39 2.04066 -0.00000 -0.00000 -0.00000 -0.00000 2.04066 R40 2.64784 -0.00000 -0.00000 0.00000 -0.00000 2.64784 R41 2.64696 -0.00000 0.00000 -0.00000 -0.00000 2.64696 R42 2.04176 0.00000 0.00000 -0.00000 -0.00000 2.04176 R43 2.61873 0.00000 0.00000 0.00000 0.00000 2.61873 R44 2.04957 -0.00000 0.00000 -0.00000 -0.00000 2.04957 R45 2.62070 0.00000 0.00000 0.00000 0.00000 2.62070 R46 2.04771 -0.00000 0.00000 -0.00000 -0.00000 2.04771 R47 2.64579 0.00000 -0.00000 0.00000 0.00000 2.64580 R48 2.04869 0.00000 0.00000 0.00000 0.00000 2.04869 R49 2.64388 0.00000 0.00000 0.00000 0.00000 2.64388 R50 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1.98871 0.00000 -0.00000 0.00000 0.00000 1.98871 A37 2.11410 -0.00000 -0.00000 0.00000 0.00000 2.11410 A38 2.18037 0.00000 0.00000 -0.00000 -0.00000 2.18037 A39 2.07456 0.00000 -0.00000 0.00000 0.00000 2.07456 A40 2.04856 -0.00000 -0.00000 0.00000 0.00000 2.04856 A41 2.16003 -0.00000 0.00000 -0.00000 -0.00000 2.16003 A42 2.12733 0.00000 0.00000 -0.00000 -0.00000 2.12733 A43 2.06255 -0.00000 0.00000 -0.00000 -0.00000 2.06255 A44 2.09328 0.00000 -0.00000 0.00000 0.00000 2.09328 A45 2.00332 0.00000 -0.00000 0.00000 0.00000 2.00332 A46 2.07576 0.00000 -0.00000 0.00000 0.00000 2.07576 A47 2.20407 -0.00000 0.00000 -0.00000 -0.00000 2.20407 A48 2.04232 0.00000 -0.00000 0.00000 0.00000 2.04232 A49 2.11491 -0.00000 0.00000 -0.00000 -0.00000 2.11491 A50 2.12595 -0.00000 -0.00000 -0.00000 -0.00000 2.12595 A51 2.06721 -0.00000 0.00000 -0.00000 -0.00000 2.06721 A52 2.12494 -0.00000 0.00000 0.00000 0.00000 2.12494 A53 2.09104 0.00000 -0.00000 -0.00000 -0.00000 2.09104 A54 1.92546 0.00000 -0.00000 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2.10530 A73 2.07632 0.00000 -0.00000 0.00000 0.00000 2.07632 A74 2.10155 -0.00000 0.00000 0.00000 0.00000 2.10155 A75 2.08706 -0.00000 0.00000 -0.00000 -0.00000 2.08706 A76 2.10303 0.00000 -0.00000 0.00000 0.00000 2.10303 A77 2.09307 -0.00000 0.00000 -0.00000 -0.00000 2.09307 A78 2.08775 -0.00000 -0.00000 0.00000 -0.00000 2.08775 A79 2.10330 0.00000 0.00000 0.00000 0.00000 2.10330 A80 2.09214 -0.00000 0.00000 -0.00000 -0.00000 2.09214 A81 2.09996 -0.00000 0.00000 -0.00000 0.00000 2.09996 A82 2.09098 0.00000 -0.00000 0.00000 0.00000 2.09098 A83 2.09224 0.00000 0.00000 -0.00000 -0.00000 2.09224 A84 3.14138 0.00000 -0.00000 0.00000 0.00000 3.14138 A85 3.14152 -0.00000 -0.00000 -0.00000 -0.00000 3.14152 D1 0.00627 -0.00000 0.00000 -0.00000 -0.00000 0.00627 D2 -3.13701 -0.00000 0.00000 -0.00000 -0.00000 -3.13701 D3 -0.00629 0.00000 -0.00000 0.00000 0.00000 -0.00629 D4 3.12630 -0.00000 -0.00000 0.00000 -0.00000 3.12630 D5 -2.89544 -0.00000 -0.00000 -0.00000 -0.00000 -2.89544 D6 -0.81657 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D43 1.25857 -0.00000 0.00000 0.00000 0.00000 1.25858 D44 -0.85231 0.00000 0.00000 0.00000 0.00000 -0.85231 D45 -0.83177 0.00000 0.00000 0.00000 0.00000 -0.83177 D46 -2.91222 0.00000 0.00000 0.00000 0.00000 -2.91222 D47 1.26008 0.00000 0.00000 0.00000 0.00000 1.26008 D48 -3.04066 0.00000 0.00000 0.00000 0.00000 -3.04066 D49 0.10282 0.00000 0.00000 0.00000 0.00000 0.10282 D50 1.18452 0.00000 0.00000 0.00000 0.00000 1.18452 D51 -1.95519 0.00000 0.00000 0.00000 0.00000 -1.95518 D52 -0.93423 0.00000 0.00000 0.00000 0.00000 -0.93423 D53 2.20925 0.00000 0.00000 0.00000 0.00000 2.20925 D54 1.10735 0.00000 -0.00000 0.00000 -0.00000 1.10735 D55 -0.99352 0.00000 -0.00000 0.00000 -0.00000 -0.99352 D56 -3.08649 0.00000 -0.00000 0.00000 -0.00000 -3.08649 D57 -1.06053 -0.00000 -0.00000 0.00000 -0.00000 -1.06053 D58 3.12178 -0.00000 -0.00000 0.00000 -0.00000 3.12178 D59 1.02882 -0.00000 -0.00000 0.00000 -0.00000 1.02882 D60 -3.12725 0.00000 -0.00000 0.00000 -0.00000 -3.12725 D61 1.05507 0.00000 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0.00000 0.00000 0.00303 D80 -3.13680 0.00000 0.00000 0.00000 0.00000 -3.13680 D81 0.00149 0.00000 0.00000 0.00000 0.00000 0.00149 D82 -3.13981 0.00000 -0.00000 0.00000 0.00000 -3.13981 D83 3.13398 -0.00000 0.00000 -0.00000 -0.00000 3.13398 D84 -0.00732 -0.00000 0.00000 -0.00000 -0.00000 -0.00732 D85 0.00540 -0.00000 0.00000 -0.00000 -0.00000 0.00540 D86 -3.12625 0.00000 0.00000 -0.00000 0.00000 -3.12625 D87 3.13872 -0.00000 -0.00000 -0.00000 -0.00000 3.13872 D88 0.00707 0.00000 -0.00000 -0.00000 -0.00000 0.00707 D89 -2.95526 0.00000 0.00000 0.00000 0.00000 -2.95526 D90 0.18646 0.00000 0.00000 0.00000 0.00000 0.18646 D91 0.19491 0.00000 0.00000 0.00000 0.00000 0.19491 D92 -2.94655 0.00000 0.00000 0.00000 0.00000 -2.94655 D93 3.14089 -0.00000 0.00000 -0.00000 -0.00000 3.14089 D94 -0.00129 -0.00000 0.00000 -0.00000 -0.00000 -0.00129 D95 -0.00247 -0.00000 0.00000 -0.00000 0.00000 -0.00247 D96 3.13853 -0.00000 0.00000 0.00000 0.00000 3.13853 D97 3.14013 -0.00000 -0.00000 0.00000 -0.00000 3.14013 D98 -0.00087 -0.00000 -0.00000 -0.00000 -0.00000 -0.00087 D99 -0.00175 -0.00000 -0.00000 0.00000 0.00000 -0.00175 D100 3.14044 -0.00000 -0.00000 -0.00000 -0.00000 3.14044 D101 -3.13319 0.00000 0.00000 0.00000 0.00000 -3.13318 D102 0.02183 0.00000 0.00000 0.00000 0.00000 0.02183 D103 0.00828 -0.00000 0.00000 0.00000 0.00000 0.00828 D104 -3.11989 0.00000 0.00000 0.00000 0.00000 -3.11989 D105 3.13486 -0.00000 -0.00000 -0.00000 -0.00000 3.13486 D106 -0.00403 -0.00000 -0.00000 -0.00000 -0.00000 -0.00403 D107 -0.00660 -0.00000 -0.00000 -0.00000 -0.00000 -0.00660 D108 3.13769 0.00000 -0.00000 -0.00000 -0.00000 3.13769 D109 -0.00445 0.00000 -0.00000 -0.00000 -0.00000 -0.00445 D110 -3.13934 0.00000 -0.00000 -0.00000 -0.00000 -3.13934 D111 3.12389 0.00000 -0.00000 -0.00000 -0.00000 3.12388 D112 -0.01101 -0.00000 -0.00000 -0.00000 -0.00000 -0.01101 D113 0.00115 0.00000 0.00000 0.00000 0.00000 0.00115 D114 -3.13882 0.00000 0.00000 -0.00000 0.00000 -3.13882 D115 3.14000 -0.00000 -0.00000 -0.00000 -0.00000 3.14000 D116 0.00003 -0.00000 0.00000 -0.00000 -0.00000 0.00003 D117 -0.00112 -0.00000 -0.00000 -0.00000 -0.00000 -0.00112 D118 -3.13950 -0.00000 -0.00000 0.00000 -0.00000 -3.13950 D119 3.13381 -0.00000 -0.00000 -0.00000 -0.00000 3.13381 D120 -0.00457 -0.00000 -0.00000 -0.00000 -0.00000 -0.00457 D121 0.00277 -0.00000 0.00000 0.00000 0.00000 0.00277 D122 3.14114 0.00000 0.00000 0.00000 0.00000 3.14114 D123 -3.14044 -0.00000 -0.00000 0.00000 0.00000 -3.14044 D124 -0.00206 0.00000 0.00000 0.00000 0.00000 -0.00206 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000020 0.000006 NO RMS Displacement 0.000004 0.000004 NO Predicted change in Energy=-7.616192D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.754063 -1.556157 2.612420 2 9 0 -3.553500 -0.916312 1.743567 3 9 0 -6.941338 -0.984603 -1.483179 4 8 0 -0.784395 0.301707 -1.226877 5 7 0 -2.197475 2.004084 0.781230 6 7 0 1.567657 -1.039565 0.239324 7 7 0 -1.989671 2.741070 -0.329329 8 7 0 -3.821806 3.467814 0.764232 9 7 0 8.692218 0.789787 -1.727326 10 6 0 -1.505907 -0.181833 -0.120054 11 6 0 -0.868394 -1.541086 0.287585 12 6 0 -1.382550 0.832741 1.042199 13 6 0 -2.976642 -0.398235 -0.489567 14 6 0 -0.781962 -2.492229 -0.908671 15 6 0 0.496942 -1.353666 0.898268 16 6 0 -3.934258 -0.760057 0.455885 17 6 0 -3.422262 -0.242395 -1.802749 18 6 0 2.666616 -0.934882 1.068261 19 6 0 -5.270400 -0.963008 0.158351 20 6 0 -4.754779 -0.437305 -2.155101 21 6 0 -3.298937 2.440001 1.411379 22 6 0 2.412610 -1.177123 2.390775 23 6 0 -5.654071 -0.794283 -1.163519 24 6 0 3.971121 -0.574313 0.481713 25 6 0 -2.987409 3.607763 -0.294672 26 6 0 5.155680 -0.667605 1.224287 27 6 0 4.030143 -0.128887 -0.844978 28 6 0 6.372305 -0.315627 0.661886 29 6 0 5.242507 0.224083 -1.418419 30 6 0 6.417060 0.132558 -0.663781 31 6 0 7.677352 0.496632 -1.253073 32 1 0 -1.521973 -1.972917 1.052869 33 1 0 -0.337305 1.141085 1.123183 34 1 0 -1.711327 0.407157 1.990212 35 1 0 -0.120402 -2.072920 -1.667348 36 1 0 -1.770854 -2.649572 -1.345265 37 1 0 -0.384172 -3.457681 -0.588986 38 1 0 -1.022321 1.238098 -1.344981 39 1 0 -2.696931 0.030378 -2.560244 40 1 0 -5.980195 -1.239403 0.927726 41 1 0 -5.097966 -0.317319 -3.175457 42 1 0 -3.666320 1.987479 2.321983 43 1 0 3.091406 -1.146325 3.230067 44 1 0 -3.109547 4.364487 -1.056134 45 1 0 5.133579 -1.029374 2.246519 46 1 0 3.112433 -0.061543 -1.417229 47 1 0 7.287271 -0.390948 1.238492 48 1 0 5.285707 0.571064 -2.444699 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.440654 0.000000 3 F 8.736120 4.679102 0.000000 4 O 4.534171 4.239699 6.295096 0.000000 5 N 4.973947 3.360597 6.046820 2.987871 0.000000 6 N 2.561325 5.338931 8.681765 3.079107 4.871722 7 N 5.886266 4.485410 6.303255 2.865096 1.348952 8 N 7.042348 4.500183 5.882717 4.818155 2.186606 9 N 9.346184 12.841942 15.735824 9.502361 11.240675 10 C 3.802979 2.864469 5.660959 1.406928 2.463495 11 C 2.835040 3.117695 6.350270 2.386742 3.818163 12 C 3.568970 2.874740 6.370275 2.405928 1.450604 13 C 4.988112 2.363907 4.129154 2.416503 2.827218 14 C 3.953945 4.147203 6.367174 2.811998 5.007621 15 C 1.745116 4.160756 7.818920 2.983006 4.306746 16 C 5.221568 1.351856 3.585097 3.725677 3.280662 17 C 6.217827 3.612166 3.610664 2.754273 3.636442 18 C 2.535402 6.256694 9.941081 4.325076 5.690280 19 C 6.532108 2.337270 2.342461 4.862365 4.316768 20 C 7.370781 4.107569 2.352032 4.143873 4.595892 21 C 5.817095 3.382305 5.776977 4.225590 1.341764 22 C 1.715684 6.006777 10.126249 5.049275 5.827829 23 C 7.476788 3.588654 1.339948 4.991889 4.853964 24 C 3.981631 7.637353 11.095535 5.128511 6.692489 25 C 7.008271 4.994210 6.175429 4.080721 2.086467 26 C 4.700071 8.728191 12.400351 6.498635 7.836013 27 C 4.972263 8.051847 11.023291 4.848818 6.780659 28 C 6.075207 10.002623 13.501923 7.427441 8.878987 29 C 6.289917 9.416390 12.243823 6.030445 7.959911 30 C 6.756832 10.310554 13.430051 7.225417 8.933133 31 C 8.190721 11.709326 14.695343 8.464033 10.194263 32 H 2.790381 2.391774 6.064473 3.303812 4.043096 33 H 3.268642 3.868032 7.411135 2.535198 2.078926 34 H 3.212459 2.281667 6.430743 3.349624 2.061105 35 H 4.398653 4.975766 6.909669 2.504746 5.189578 36 H 4.820169 3.965211 5.433696 3.114027 5.134248 37 H 3.893632 4.684442 7.064851 3.834068 5.915778 38 H 5.159885 4.537342 6.324101 0.973337 2.547252 39 H 6.417391 4.489178 4.495025 2.347186 3.912853 40 H 6.949011 2.580471 2.607907 5.832123 4.985042 41 H 8.323490 5.190469 2.589806 4.773579 5.427443 42 H 5.672874 2.962988 5.834233 4.872548 2.128780 43 H 2.452065 6.813030 11.085883 6.081363 6.625266 44 H 7.964910 5.993518 6.593766 4.684193 3.127184 45 H 4.426234 8.702361 12.637891 6.989898 8.068042 46 H 4.902433 7.426704 10.096272 3.918349 6.106976 47 H 6.777035 10.865240 14.498732 8.468153 9.793144 48 H 7.115850 9.893707 12.363060 6.196917 8.273945 6 7 8 9 10 6 N 0.000000 7 N 5.222178 0.000000 8 N 7.045445 2.254052 0.000000 9 N 7.614040 10.948271 13.037656 0.000000 10 C 3.211176 2.970048 4.411946 10.369625 0.000000 11 C 2.487609 4.469307 5.834288 10.044807 1.555688 12 C 3.585227 2.427222 3.601506 10.448591 1.547711 13 C 4.646852 3.294697 4.151223 11.794309 1.531806 14 C 2.991460 5.402001 6.896475 10.059916 2.546358 15 C 1.295877 4.945412 6.474274 8.868522 2.534083 16 C 5.513265 4.081161 4.240592 12.907220 2.561823 17 C 5.450214 3.622754 4.529313 12.158607 2.550989 18 C 1.380509 6.094825 7.847024 6.862774 4.403308 19 C 6.838964 4.972043 4.700820 14.197984 3.854756 20 C 6.787428 4.591441 4.964162 13.509643 3.842115 21 C 6.096296 2.198837 1.322343 12.504498 3.526224 22 C 2.315515 6.490861 7.942860 7.762794 4.759164 23 C 7.360808 5.159692 5.023833 14.444486 4.321016 24 C 2.460051 6.868813 8.783411 5.387892 5.523948 25 C 6.529275 1.322059 1.355390 12.099883 4.072637 26 C 3.739306 8.067764 9.894877 4.831471 6.813220 27 C 2.840578 6.688849 8.785153 4.832954 5.583562 28 C 4.877221 8.958155 10.874042 3.508884 7.918052 29 C 4.224860 7.734710 9.871552 3.509408 6.884157 30 C 5.070126 8.808480 10.862667 2.596040 7.947823 31 C 6.474220 9.967053 12.046911 1.157933 9.277731 32 H 3.328485 4.934662 5.913890 10.940371 2.141026 33 H 3.027428 2.720305 4.205266 9.475289 2.159023 34 H 3.988778 3.302257 3.914687 11.054422 2.200530 35 H 2.748230 5.334694 7.093145 9.266119 2.808906 36 H 4.030968 5.489903 6.788137 11.020483 2.767865 37 H 3.216056 6.408554 7.849268 10.085517 3.494191 38 H 3.795491 2.055782 4.154218 9.732391 1.936621 39 H 5.212396 3.581208 4.912581 11.444788 2.723618 40 H 7.581814 5.774828 5.181049 15.048143 4.715458 41 H 7.524155 5.207273 5.610434 13.910139 4.717704 42 H 6.394918 3.226222 2.154566 13.060047 3.916228 43 H 3.358237 7.321099 8.669667 7.726148 5.769649 44 H 7.263485 2.101868 2.150597 12.349519 4.910899 45 H 4.092033 8.461202 10.130192 5.636018 7.099421 46 H 2.467190 5.921962 8.080768 5.652868 4.798563 47 H 5.842348 9.916111 11.769731 3.487705 8.899964 48 H 4.860247 7.881296 10.081428 3.488092 7.217815 11 12 13 14 15 11 C 0.000000 12 C 2.543394 0.000000 13 C 2.520869 2.530363 0.000000 14 C 1.530741 3.901541 3.062201 0.000000 15 C 1.507383 2.886794 3.860663 2.489367 0.000000 16 C 3.168257 3.064635 1.393493 3.846999 4.492617 17 C 3.546595 3.661976 1.395461 3.582222 4.887799 18 C 3.670590 4.418247 5.878875 4.269225 2.216250 19 C 4.441681 4.372789 2.449508 4.860362 5.827720 20 C 4.721126 4.817434 2.436658 4.643228 6.143561 21 C 4.797865 2.528264 3.431188 6.003722 5.391093 22 C 3.914188 4.501272 6.160119 4.777147 2.434857 23 C 5.056295 5.075263 2.789210 5.165793 6.511439 24 C 4.938952 5.563787 7.017535 5.310684 3.584805 25 C 5.598205 3.473261 4.010751 6.515434 6.178963 26 C 6.158721 6.710636 8.315317 6.567675 4.720255 27 C 5.222324 5.812349 7.020961 5.361510 4.125833 28 C 7.353201 7.848640 9.419950 7.641190 5.971038 29 C 6.585544 7.093411 8.294845 6.628154 5.511509 30 C 7.535517 8.014645 9.410299 7.666511 6.300528 31 C 8.919400 9.352169 10.718737 8.978413 7.720762 32 H 1.095127 2.809141 2.640983 2.159847 2.117401 33 H 2.859077 1.092781 3.454934 4.186540 2.640139 34 H 2.721236 1.089930 2.898099 4.204007 3.028084 35 H 2.159654 4.168636 3.514234 1.090446 2.735110 36 H 2.170109 4.239961 2.693448 1.092373 3.443212 37 H 2.162448 4.697365 4.011357 1.092032 2.723080 38 H 3.226891 2.448000 2.688622 3.763439 3.749342 39 H 3.731377 3.917777 2.132991 3.571882 4.906904 40 H 5.160552 5.044326 3.426020 5.653631 6.478211 41 H 5.601745 5.737210 3.423532 5.338206 6.998017 42 H 4.941451 2.861272 3.751280 6.230925 5.524759 43 H 4.949147 5.359081 7.156572 5.826113 3.494499 44 H 6.457874 4.456315 4.798144 7.242510 7.037309 45 H 6.334269 6.883153 8.582551 6.862128 4.839561 46 H 4.576290 5.201288 6.168529 4.618786 3.724501 47 H 8.291075 8.757953 10.408369 8.610355 6.866670 48 H 7.056877 7.529447 8.545671 6.968483 6.149170 16 17 18 19 20 16 C 0.000000 17 C 2.373087 0.000000 18 C 6.631523 6.767324 0.000000 19 C 1.383832 2.789410 7.989051 0.000000 20 C 2.755843 1.392028 8.106463 2.427815 0.000000 21 C 3.399555 4.188206 6.862607 4.127616 4.808133 22 C 6.648344 7.246040 1.368299 8.003636 8.519611 23 C 2.362499 2.386245 8.615941 1.386727 1.385422 24 C 7.907603 7.745389 1.475053 9.255342 9.116627 25 C 4.531855 4.157776 7.379784 5.129252 4.790341 26 C 9.122826 9.106307 2.508231 10.484589 10.473322 27 C 8.094585 7.514556 2.483811 9.391619 8.887429 28 C 10.318197 10.100165 3.778988 11.671556 11.478772 29 C 9.417780 8.685824 3.763243 10.696570 10.046187 30 C 10.449890 9.912119 4.266759 11.767450 11.285334 31 C 11.803783 11.137762 5.704849 13.105989 12.499751 32 H 2.765238 3.841922 4.315324 3.983815 4.806268 33 H 4.122827 4.471247 3.651875 5.449177 5.722983 34 H 2.942443 4.211385 4.670915 4.230847 5.211461 35 H 4.558204 3.777755 4.067697 5.575621 4.938682 36 H 3.390387 2.954817 5.334455 4.165595 3.801811 37 H 4.579524 4.587077 4.291653 5.536888 5.538735 38 H 3.964230 2.856768 4.914655 5.015082 4.170672 39 H 3.354520 1.083656 6.547168 3.873024 2.148861 40 H 2.153663 3.872020 8.653312 1.082655 3.413037 41 H 3.838865 2.167470 8.870133 3.400136 1.083191 42 H 3.332127 4.695244 7.086472 3.994966 5.206592 43 H 7.563415 8.280954 2.213269 8.910042 9.542817 44 H 5.406228 4.677455 8.121602 5.875922 5.193431 45 H 9.246868 9.498333 2.735531 10.611674 10.839946 46 H 7.324776 6.548556 2.671916 8.577120 7.910669 47 H 11.254840 11.133971 4.655674 12.617014 12.511178 48 H 9.756691 8.769409 4.633401 10.980010 10.095148 21 22 23 24 25 21 C 0.000000 22 C 6.831147 0.000000 23 C 4.757872 8.823317 0.000000 24 C 7.924904 2.537096 9.767267 0.000000 25 C 2.090771 7.698504 5.219578 8.155591 0.000000 26 C 9.009593 3.024027 11.071061 1.401177 9.321797 27 C 8.087382 3.766339 9.712272 1.400713 7.969406 28 C 10.084054 4.405726 12.173534 2.421790 10.193735 29 C 9.266840 4.947895 10.947030 2.421645 8.969037 30 C 10.199567 5.203960 12.116971 2.791853 10.032813 31 C 11.461017 6.617900 13.394078 4.229960 11.150552 32 H 4.770742 4.231338 4.834852 5.697051 5.925146 33 H 3.246768 3.813516 6.102677 4.681517 3.888170 34 H 2.643484 4.435905 5.189866 5.960626 4.134363 35 H 6.320451 4.866926 5.701776 4.858482 6.509541 36 H 5.986474 5.798920 4.307494 6.372976 6.460495 37 H 6.876043 4.679948 5.932589 5.331865 7.535513 38 H 3.771613 5.620312 5.061285 5.617482 3.252696 39 H 4.684280 7.216513 3.372771 7.354051 4.244394 40 H 4.578327 8.519599 2.162821 9.983484 5.826323 41 H 5.646095 9.387809 2.141177 9.782090 5.306566 42 H 1.081178 6.853672 4.882426 8.263164 3.151685 43 H 7.550222 1.079872 9.793412 2.941860 8.483934 44 H 3.134985 8.548967 5.753177 8.768841 1.080450 45 H 9.156492 2.728794 11.316229 2.161696 9.690776 46 H 7.440726 4.029289 8.800732 2.146219 7.206387 47 H 10.959560 5.070321 13.168549 3.406346 11.131457 48 H 9.594705 5.890047 11.098844 3.406452 9.071307 26 27 28 29 30 26 C 0.000000 27 C 2.416383 0.000000 28 C 1.385770 2.791278 0.000000 29 C 2.790437 1.386813 2.428044 0.000000 30 C 2.407517 2.408020 1.400094 1.399082 0.000000 31 C 3.721773 3.722896 2.455602 2.455624 1.438107 32 H 6.806193 6.150468 8.075834 7.529427 8.390956 33 H 5.783983 4.955914 6.881400 6.199592 7.059165 34 H 6.992678 6.425739 8.223866 7.746490 8.555102 35 H 6.178471 4.656456 7.118192 5.839434 6.972065 36 H 7.649030 6.344738 8.705572 7.579610 8.674480 37 H 6.462386 5.534670 7.555604 6.775165 7.691044 38 H 6.957049 5.257950 7.818060 6.346786 7.551864 39 H 8.744904 6.944136 9.630829 8.023464 9.309772 40 H 11.154488 10.226563 12.389846 11.558340 12.574064 41 H 11.163230 9.422792 12.095136 10.502652 11.794352 42 H 9.278043 8.587444 10.432363 9.821781 10.678486 43 H 2.917799 4.303765 4.248518 5.302233 5.278026 44 H 9.941641 8.438612 10.712636 9.329041 10.431654 45 H 1.084585 3.403792 2.134230 3.874893 3.386333 46 H 3.394079 1.083604 3.874795 2.149139 3.394984 47 H 2.149517 3.875359 1.084118 3.408592 2.156379 48 H 3.874618 2.150693 3.408487 1.084211 2.154975 31 32 33 34 35 31 C 0.000000 32 H 9.800185 0.000000 33 H 8.384309 3.332475 0.000000 34 H 9.933489 2.564999 1.782786 0.000000 35 H 8.220657 3.061696 4.261917 4.696762 0.000000 36 H 9.958700 2.504166 4.745248 4.524659 1.777711 37 H 9.003653 2.488936 4.907378 4.832243 1.774825 38 H 8.731697 4.038558 2.563297 3.505525 3.446769 39 H 10.466701 4.295149 4.513219 4.671191 3.443780 40 H 13.939092 4.519895 6.127571 4.697155 6.462687 41 H 12.944761 5.779920 6.577929 6.219190 5.489323 42 H 11.986766 4.679061 3.638110 2.535644 6.706351 43 H 6.620329 5.167854 4.628959 5.197768 5.929500 44 H 11.461076 6.865200 4.777559 5.186107 7.123818 45 H 4.587660 6.827257 5.991940 6.998719 6.634129 46 H 4.601846 5.588600 4.449798 5.924441 3.815681 47 H 2.673548 8.952087 7.777826 9.065144 8.133054 48 H 2.673103 8.065316 6.683784 8.285758 6.068026 36 37 38 39 40 36 H 0.000000 37 H 1.774228 0.000000 38 H 3.959075 4.798864 0.000000 39 H 3.084789 4.626150 2.395782 0.000000 40 H 4.987345 6.207789 5.990302 4.955613 0.000000 41 H 4.456308 6.226681 4.730840 2.502869 4.297054 42 H 6.208361 6.992568 4.582459 5.348467 4.208413 43 H 6.843609 5.657488 6.598431 8.271468 9.359668 44 H 7.146518 8.296517 3.770180 4.606203 6.601508 45 H 7.949663 6.662007 7.478998 9.249051 11.193717 46 H 5.527166 4.944288 4.334799 5.921457 9.463723 47 H 9.686424 8.461416 8.853104 10.690753 13.298199 48 H 7.834303 7.198748 6.437820 8.001762 11.898386 41 42 43 44 45 41 H 0.000000 42 H 6.130543 0.000000 43 H 10.429948 7.504146 0.000000 44 H 5.510413 4.167953 9.337686 0.000000 45 H 11.601266 9.302974 2.269695 10.389917 0.000000 46 H 8.400444 8.008227 4.772269 7.644159 4.294738 47 H 13.148478 11.261085 4.705555 11.660759 2.462132 48 H 10.447196 10.240424 6.321974 9.316569 4.959040 46 47 48 46 H 0.000000 47 H 4.958894 0.000000 48 H 2.485760 4.300887 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2893848 0.0618054 0.0598615 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3108.1290415495 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : TetraHydroFuran, Eps= 7.425700 Eps(inf)= 1.974025 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-44069.chk" B after Tr= -0.000000 0.000001 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 41270043. Iteration 1 A*A^-1 deviation from unit magnitude is 3.11D-15 for 2596. Iteration 1 A*A^-1 deviation from orthogonality is 2.73D-15 for 3432 3137. Iteration 1 A^-1*A deviation from unit magnitude is 3.00D-15 for 364. Iteration 1 A^-1*A deviation from orthogonality is 1.87D-15 for 2537 2077. Error on total polarization charges = 0.00945 SCF Done: E(RM062X) = -1794.88001253 A.U. after 3 cycles NFock= 3 Conv=0.72D-08 -V/T= 2.0070 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000586 -0.000003166 -0.000001919 2 9 0.000000379 -0.000002455 -0.000000419 3 9 -0.000000211 0.000001263 0.000000055 4 8 -0.000000203 0.000001452 0.000000622 5 7 -0.000000101 -0.000001110 0.000002960 6 7 0.000000058 -0.000000179 -0.000001439 7 7 -0.000000231 0.000000307 0.000003893 8 7 -0.000000178 -0.000001291 0.000005042 9 7 -0.000000364 0.000002741 -0.000000364 10 6 -0.000000082 0.000000031 0.000000107 11 6 0.000000160 -0.000000401 -0.000001633 12 6 0.000000131 -0.000001431 0.000001345 13 6 -0.000000096 0.000000319 0.000000156 14 6 0.000000038 0.000001045 -0.000002789 15 6 0.000000261 -0.000001106 -0.000001641 16 6 0.000000194 -0.000000849 -0.000000244 17 6 -0.000000249 0.000001923 0.000000439 18 6 0.000000263 -0.000001164 -0.000001437 19 6 0.000000077 -0.000000645 -0.000000192 20 6 -0.000000321 0.000002276 0.000000341 21 6 0.000000046 -0.000002069 0.000003618 22 6 0.000000435 -0.000002735 -0.000001692 23 6 -0.000000131 0.000000952 0.000000125 24 6 0.000000148 -0.000000306 -0.000001239 25 6 -0.000000251 0.000000079 0.000004890 26 6 0.000000293 -0.000001106 -0.000001560 27 6 -0.000000102 0.000001337 -0.000000752 28 6 0.000000127 -0.000000287 -0.000001485 29 6 -0.000000110 0.000002099 -0.000000436 30 6 -0.000000074 0.000001287 -0.000000812 31 6 -0.000000428 0.000002054 -0.000000469 32 1 0.000000310 -0.000001432 -0.000002023 33 1 0.000000102 -0.000001428 0.000001570 34 1 0.000000296 -0.000002581 0.000000901 35 1 -0.000000128 0.000001999 -0.000002400 36 1 -0.000000016 0.000001484 -0.000002827 37 1 0.000000166 0.000000660 -0.000004052 38 1 -0.000000308 0.000001521 0.000001799 39 1 -0.000000453 0.000002920 0.000000605 40 1 0.000000245 -0.000001624 -0.000000406 41 1 -0.000000513 0.000003484 0.000000566 42 1 0.000000226 -0.000003139 0.000003117 43 1 0.000000614 -0.000003725 -0.000001804 44 1 -0.000000524 0.000001057 0.000005962 45 1 0.000000443 -0.000002377 -0.000001975 46 1 -0.000000257 0.000001941 -0.000000494 47 1 0.000000205 -0.000000978 -0.000001565 48 1 -0.000000470 0.000003352 -0.000000047 ------------------------------------------------------------------- Cartesian Forces: Max 0.000005962 RMS 0.000001632 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000217 RMS 0.000000042 Search for a local minimum. Step number 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 53 DE= 3.05D-11 DEPred=-7.62D-12 R=-4.00D+00 Trust test=-4.00D+00 RLast= 1.87D-05 DXMaxT set to 5.00D-02 ITU= -1 0 0 -1 -1 0 -1 0 0 -1 -1 0 0 -1 0 -1 -1 0 0 -1 ITU= 0 0 -1 -1 -1 0 -1 0 0 -1 -1 0 -1 -1 0 0 0 0 0 -1 ITU= 0 0 0 0 0 -1 1 1 0 1 0 0 0 Eigenvalues --- 0.00120 0.00257 0.00334 0.00491 0.00577 Eigenvalues --- 0.00914 0.00925 0.01292 0.01471 0.01492 Eigenvalues --- 0.01568 0.01819 0.01937 0.02090 0.02102 Eigenvalues --- 0.02146 0.02153 0.02182 0.02187 0.02195 Eigenvalues --- 0.02199 0.02205 0.02215 0.02235 0.02241 Eigenvalues --- 0.02269 0.02275 0.02283 0.02306 0.02480 Eigenvalues --- 0.02504 0.02598 0.02808 0.02923 0.04044 Eigenvalues --- 0.04883 0.05143 0.05275 0.05600 0.05643 Eigenvalues --- 0.05720 0.05833 0.06510 0.06726 0.07104 Eigenvalues --- 0.07605 0.08410 0.08471 0.09240 0.12495 Eigenvalues --- 0.13690 0.14904 0.15510 0.15929 0.15987 Eigenvalues --- 0.16000 0.16001 0.16004 0.16005 0.16008 Eigenvalues --- 0.16014 0.16046 0.16095 0.16245 0.17272 Eigenvalues --- 0.17393 0.19618 0.20369 0.21290 0.22022 Eigenvalues --- 0.22491 0.22723 0.23220 0.23867 0.24082 Eigenvalues --- 0.24254 0.24322 0.24889 0.24983 0.24999 Eigenvalues --- 0.25349 0.25514 0.25978 0.26842 0.27542 Eigenvalues --- 0.28155 0.29019 0.29604 0.30581 0.31500 Eigenvalues --- 0.32556 0.33605 0.33805 0.34116 0.34414 Eigenvalues --- 0.34562 0.34572 0.34639 0.34919 0.35084 Eigenvalues --- 0.35444 0.35476 0.35513 0.35598 0.35629 Eigenvalues --- 0.35644 0.35735 0.35919 0.36090 0.36310 Eigenvalues --- 0.37116 0.39138 0.40517 0.42010 0.42383 Eigenvalues --- 0.42884 0.43415 0.44276 0.45904 0.46269 Eigenvalues --- 0.46610 0.46881 0.47322 0.47511 0.47705 Eigenvalues --- 0.48084 0.48767 0.49583 0.50243 0.52376 Eigenvalues --- 0.52844 0.53299 0.54806 0.56610 0.60446 Eigenvalues --- 0.63754 0.65500 1.28936 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 53 52 51 50 49 48 47 46 45 44 RFO step: Lambda=-3.62611595D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. 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: 0.78494 0.21506 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00001032 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29779 0.00000 -0.00000 -0.00000 -0.00000 3.29779 R2 3.24217 0.00000 -0.00000 -0.00000 -0.00000 3.24217 R3 2.55464 0.00000 0.00000 0.00000 0.00000 2.55464 R4 2.53213 0.00000 0.00000 0.00000 0.00000 2.53213 R5 2.65871 0.00000 -0.00000 -0.00000 -0.00000 2.65871 R6 1.83934 -0.00000 -0.00000 -0.00000 -0.00000 1.83934 R7 2.54915 0.00000 0.00000 0.00000 0.00000 2.54915 R8 2.74124 0.00000 -0.00000 0.00000 0.00000 2.74124 R9 2.53557 -0.00000 0.00000 0.00000 0.00000 2.53557 R10 2.44885 -0.00000 -0.00000 -0.00000 -0.00000 2.44885 R11 2.60878 0.00000 0.00000 0.00000 0.00000 2.60878 R12 2.49833 -0.00000 -0.00000 -0.00000 -0.00000 2.49833 R13 2.49887 0.00000 -0.00000 -0.00000 -0.00000 2.49887 R14 2.56132 0.00000 0.00000 0.00000 0.00000 2.56132 R15 2.18818 -0.00000 -0.00000 -0.00000 -0.00000 2.18818 R16 2.93982 -0.00000 -0.00000 -0.00000 -0.00000 2.93982 R17 2.92475 -0.00000 -0.00000 -0.00000 -0.00000 2.92475 R18 2.89469 -0.00000 -0.00000 -0.00000 -0.00000 2.89469 R19 2.89268 -0.00000 0.00000 0.00000 0.00000 2.89268 R20 2.84854 -0.00000 -0.00000 -0.00000 -0.00000 2.84854 R21 2.06949 0.00000 0.00000 0.00000 0.00000 2.06949 R22 2.06506 0.00000 -0.00000 -0.00000 -0.00000 2.06506 R23 2.05967 0.00000 0.00000 0.00000 0.00000 2.05967 R24 2.63332 -0.00000 -0.00000 -0.00000 -0.00000 2.63332 R25 2.63704 -0.00000 0.00000 -0.00000 -0.00000 2.63704 R26 2.06065 -0.00000 0.00000 0.00000 0.00000 2.06065 R27 2.06429 -0.00000 0.00000 0.00000 0.00000 2.06429 R28 2.06364 0.00000 0.00000 0.00000 0.00000 2.06364 R29 2.61506 0.00000 0.00000 0.00000 0.00000 2.61506 R30 2.63055 0.00000 0.00000 0.00000 0.00000 2.63055 R31 2.04781 -0.00000 -0.00000 -0.00000 -0.00000 2.04781 R32 2.58571 0.00000 -0.00000 0.00000 0.00000 2.58571 R33 2.78745 0.00000 0.00000 0.00000 0.00000 2.78745 R34 2.62053 -0.00000 -0.00000 -0.00000 -0.00000 2.62053 R35 2.04592 0.00000 0.00000 0.00000 0.00000 2.04592 R36 2.61807 0.00000 0.00000 0.00000 0.00000 2.61807 R37 2.04693 0.00000 0.00000 0.00000 0.00000 2.04693 R38 2.04313 -0.00000 0.00000 -0.00000 -0.00000 2.04313 R39 2.04066 -0.00000 0.00000 0.00000 0.00000 2.04066 R40 2.64784 -0.00000 0.00000 -0.00000 -0.00000 2.64784 R41 2.64696 0.00000 0.00000 0.00000 0.00000 2.64696 R42 2.04176 0.00000 0.00000 0.00000 0.00000 2.04176 R43 2.61873 -0.00000 -0.00000 -0.00000 -0.00000 2.61873 R44 2.04957 0.00000 0.00000 0.00000 0.00000 2.04957 R45 2.62070 -0.00000 -0.00000 -0.00000 -0.00000 2.62070 R46 2.04771 0.00000 0.00000 0.00000 0.00000 2.04771 R47 2.64580 -0.00000 -0.00000 -0.00000 -0.00000 2.64579 R48 2.04869 -0.00000 -0.00000 0.00000 0.00000 2.04869 R49 2.64388 -0.00000 -0.00000 -0.00000 -0.00000 2.64388 R50 2.04886 -0.00000 -0.00000 -0.00000 -0.00000 2.04886 R51 2.71763 -0.00000 -0.00000 -0.00000 -0.00000 2.71763 A1 1.56070 0.00000 0.00000 -0.00000 -0.00000 1.56070 A2 1.87626 0.00000 0.00000 0.00000 0.00000 1.87626 A3 2.09755 -0.00000 -0.00000 -0.00000 -0.00000 2.09755 A4 1.91305 0.00000 -0.00000 -0.00000 -0.00000 1.91305 A5 2.26402 0.00000 0.00000 -0.00000 -0.00000 2.26402 A6 1.95065 0.00000 0.00000 0.00000 0.00000 1.95065 A7 1.79294 0.00000 0.00000 0.00000 0.00000 1.79294 A8 1.79177 0.00000 0.00000 0.00000 0.00000 1.79177 A9 1.87158 0.00000 -0.00000 -0.00000 -0.00000 1.87158 A10 1.90138 0.00000 0.00000 0.00000 0.00000 1.90138 A11 1.92961 0.00000 0.00000 0.00000 0.00000 1.92961 A12 1.92125 -0.00000 -0.00000 -0.00000 -0.00000 1.92125 A13 1.91053 0.00000 0.00000 0.00000 0.00000 1.91053 A14 1.92867 -0.00000 -0.00000 -0.00000 -0.00000 1.92867 A15 1.94042 0.00000 0.00000 0.00000 0.00000 1.94042 A16 1.94841 -0.00000 0.00000 -0.00000 -0.00000 1.94841 A17 1.85779 -0.00000 0.00000 0.00000 0.00000 1.85779 A18 1.92060 -0.00000 -0.00000 -0.00000 -0.00000 1.92060 A19 1.91218 -0.00000 -0.00000 0.00000 -0.00000 1.91218 A20 1.88230 0.00000 -0.00000 0.00000 0.00000 1.88230 A21 1.92779 -0.00000 -0.00000 -0.00000 -0.00000 1.92779 A22 1.89952 0.00000 -0.00000 0.00000 0.00000 1.89952 A23 1.87792 0.00000 0.00000 0.00000 0.00000 1.87792 A24 1.89321 0.00000 0.00000 0.00000 0.00000 1.89321 A25 1.95321 -0.00000 -0.00000 -0.00000 -0.00000 1.95321 A26 1.91160 -0.00000 0.00000 0.00000 0.00000 1.91160 A27 2.13273 -0.00000 -0.00000 -0.00000 -0.00000 2.13273 A28 2.11511 0.00000 0.00000 0.00000 0.00000 2.11511 A29 2.03535 0.00000 -0.00000 -0.00000 -0.00000 2.03535 A30 1.91670 0.00000 0.00000 0.00000 0.00000 1.91670 A31 1.92914 -0.00000 0.00000 0.00000 0.00000 1.92914 A32 1.91892 0.00000 0.00000 0.00000 0.00000 1.91892 A33 1.90342 -0.00000 -0.00000 -0.00000 -0.00000 1.90342 A34 1.89931 -0.00000 -0.00000 -0.00000 -0.00000 1.89931 A35 1.89591 -0.00000 -0.00000 -0.00000 -0.00000 1.89591 A36 1.98871 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-0.00000 0.00000 0.00000 -3.13882 D115 3.14000 0.00000 0.00000 0.00000 0.00000 3.14000 D116 0.00003 0.00000 0.00000 0.00000 0.00000 0.00003 D117 -0.00112 0.00000 0.00000 -0.00000 -0.00000 -0.00112 D118 -3.13950 0.00000 0.00000 -0.00000 -0.00000 -3.13950 D119 3.13381 0.00000 0.00000 0.00000 0.00000 3.13381 D120 -0.00457 0.00000 0.00000 -0.00000 -0.00000 -0.00457 D121 0.00277 0.00000 -0.00000 -0.00000 -0.00000 0.00277 D122 3.14114 -0.00000 -0.00000 0.00000 -0.00000 3.14114 D123 -3.14044 0.00000 -0.00000 -0.00000 -0.00000 -3.14044 D124 -0.00206 -0.00000 -0.00000 -0.00000 -0.00000 -0.00206 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000054 0.000006 NO RMS Displacement 0.000010 0.000004 NO Predicted change in Energy=-7.075442D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.754067 -1.556148 2.612426 2 9 0 -3.553502 -0.916327 1.743563 3 9 0 -6.941333 -0.984602 -1.483189 4 8 0 -0.784391 0.301711 -1.226866 5 7 0 -2.197479 2.004084 0.781234 6 7 0 1.567658 -1.039562 0.239328 7 7 0 -1.989664 2.741076 -0.329319 8 7 0 -3.821820 3.467804 0.764217 9 7 0 8.692217 0.789776 -1.727339 10 6 0 -1.505907 -0.181831 -0.120048 11 6 0 -0.868393 -1.541084 0.287593 12 6 0 -1.382555 0.832742 1.042207 13 6 0 -2.976640 -0.398235 -0.489565 14 6 0 -0.781962 -2.492228 -0.908661 15 6 0 0.496944 -1.353662 0.898274 16 6 0 -3.934257 -0.760065 0.455882 17 6 0 -3.422258 -0.242385 -1.802747 18 6 0 2.666618 -0.934878 1.068263 19 6 0 -5.270398 -0.963016 0.158344 20 6 0 -4.754773 -0.437296 -2.155103 21 6 0 -3.298955 2.439992 1.411367 22 6 0 2.412613 -1.177115 2.390778 23 6 0 -5.654067 -0.794282 -1.163526 24 6 0 3.971122 -0.574312 0.481712 25 6 0 -2.987408 3.607762 -0.294673 26 6 0 5.155683 -0.667609 1.224282 27 6 0 4.030142 -0.128885 -0.844979 28 6 0 6.372307 -0.315634 0.661878 29 6 0 5.242506 0.224083 -1.418423 30 6 0 6.417060 0.132553 -0.663788 31 6 0 7.677352 0.496624 -1.253084 32 1 0 -1.521970 -1.972913 1.052879 33 1 0 -0.337311 1.141086 1.123198 34 1 0 -1.711339 0.407156 1.990218 35 1 0 -0.120405 -2.072920 -1.667341 36 1 0 -1.770854 -2.649574 -1.345252 37 1 0 -0.384169 -3.457679 -0.588975 38 1 0 -1.022315 1.238102 -1.344969 39 1 0 -2.696926 0.030394 -2.560239 40 1 0 -5.980194 -1.239417 0.927715 41 1 0 -5.097959 -0.317303 -3.175459 42 1 0 -3.666349 1.987464 2.321964 43 1 0 3.091411 -1.146315 3.230069 44 1 0 -3.109539 4.364489 -1.056134 45 1 0 5.133585 -1.029379 2.246514 46 1 0 3.112431 -0.061537 -1.417227 47 1 0 7.287275 -0.390959 1.238481 48 1 0 5.285703 0.571065 -2.444703 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.440658 0.000000 3 F 8.736127 4.679102 0.000000 4 O 4.534165 4.239699 6.295097 0.000000 5 N 4.973947 3.360607 6.046818 2.987869 0.000000 6 N 2.561325 5.338931 8.681763 3.079102 4.871725 7 N 5.886260 4.485424 6.303263 2.865097 1.348952 8 N 7.042351 4.500191 5.882697 4.818147 2.186606 9 N 9.346184 12.841946 15.735817 9.502356 11.240684 10 C 3.802978 2.864468 5.660959 1.406927 2.463495 11 C 2.835040 3.117688 6.350271 2.386741 3.818163 12 C 3.568969 2.874744 6.370273 2.405928 1.450604 13 C 4.988114 2.363907 4.129154 2.416504 2.827218 14 C 3.953945 4.147191 6.367171 2.812002 5.007620 15 C 1.745116 4.160755 7.818922 2.983001 4.306748 16 C 5.221572 1.351857 3.585097 3.725677 3.280666 17 C 6.217830 3.612166 3.610664 2.754273 3.636436 18 C 2.535402 6.256698 9.941082 4.325070 5.690284 19 C 6.532113 2.337271 2.342461 4.862366 4.316770 20 C 7.370786 4.107569 2.352033 4.143874 4.595886 21 C 5.817101 3.382310 5.776956 4.225583 1.341764 22 C 1.715684 6.006782 10.126253 5.049269 5.827831 23 C 7.476793 3.588654 1.339948 4.991890 4.853962 24 C 3.981631 7.637356 11.095534 5.128505 6.692495 25 C 7.008269 4.994222 6.175427 4.080716 2.086468 26 C 4.700071 8.728197 12.400350 6.498629 7.836022 27 C 4.972262 8.051849 11.023286 4.848812 6.780663 28 C 6.075207 10.002628 13.501921 7.427435 8.878997 29 C 6.289916 9.416393 12.243817 6.030440 7.959917 30 C 6.756832 10.310558 13.430046 7.225411 8.933141 31 C 8.190721 11.709330 14.695337 8.464028 10.194272 32 H 2.790381 2.391765 6.064478 3.303812 4.043095 33 H 3.268635 3.868033 7.411134 2.535199 2.078926 34 H 3.212465 2.281669 6.430738 3.349624 2.061105 35 H 4.398654 4.975755 6.909661 2.504749 5.189578 36 H 4.820168 3.965194 5.433692 3.114034 5.134247 37 H 3.893632 4.684429 7.064851 3.834070 5.915778 38 H 5.159878 4.537346 6.324104 0.973337 2.547249 39 H 6.417393 4.489178 4.495025 2.347187 3.912843 40 H 6.949017 2.580471 2.607907 5.832124 4.985047 41 H 8.323494 5.190468 2.589806 4.773580 5.427434 42 H 5.672886 2.962986 5.834200 4.872540 2.128780 43 H 2.452065 6.813036 11.085888 6.081356 6.625267 44 H 7.964906 5.993532 6.593770 4.684190 3.127185 45 H 4.426235 8.702368 12.637893 6.989893 8.068051 46 H 4.902433 7.426704 10.096266 3.918342 6.106977 47 H 6.777035 10.865246 14.498731 8.468148 9.793155 48 H 7.115849 9.893708 12.363051 6.196912 8.273949 6 7 8 9 10 6 N 0.000000 7 N 5.222176 0.000000 8 N 7.045447 2.254052 0.000000 9 N 7.614040 10.948270 13.037669 0.000000 10 C 3.211176 2.970050 4.411940 10.369626 0.000000 11 C 2.487609 4.469309 5.834283 10.044806 1.555687 12 C 3.585233 2.427222 3.601506 10.448601 1.547711 13 C 4.646851 3.294704 4.151212 11.794307 1.531806 14 C 2.991460 5.402004 6.896466 10.059913 2.546359 15 C 1.295877 4.945410 6.474274 8.868522 2.534083 16 C 5.513264 4.081173 4.240588 12.907220 2.561823 17 C 5.450213 3.622756 4.529289 12.158600 2.550989 18 C 1.380509 6.094820 7.847030 6.862774 4.403308 19 C 6.838964 4.972055 4.700812 14.197982 3.854756 20 C 6.787426 4.591445 4.964135 13.509635 3.842115 21 C 6.096301 2.198837 1.322343 12.504515 3.526217 22 C 2.315515 6.490855 7.942867 7.762794 4.759164 23 C 7.360807 5.159701 5.023814 14.444480 4.321016 24 C 2.460051 6.868809 8.783420 5.387892 5.523948 25 C 6.529273 1.322059 1.355390 12.099885 4.072635 26 C 3.739306 8.067762 9.894890 4.831471 6.813221 27 C 2.840578 6.688844 8.785157 4.832954 5.583562 28 C 4.877220 8.958153 10.874057 3.508884 7.918053 29 C 4.224860 7.734706 9.871558 3.509408 6.884157 30 C 5.070126 8.808477 10.862678 2.596040 7.947823 31 C 6.474220 9.967050 12.046923 1.157933 9.277732 32 H 3.328485 4.934663 5.913885 10.940370 2.141026 33 H 3.027434 2.720302 4.205269 9.475303 2.159024 34 H 3.988788 3.302257 3.914687 11.054438 2.200530 35 H 2.748230 5.334697 7.093136 9.266117 2.808906 36 H 4.030967 5.489910 6.788125 11.020480 2.767866 37 H 3.216054 6.408556 7.849260 10.085511 3.494191 38 H 3.795486 2.055782 4.154211 9.732386 1.936621 39 H 5.212395 3.581204 4.912554 11.444779 2.723619 40 H 7.581813 5.774842 5.181047 15.048142 4.715458 41 H 7.524153 5.207273 5.610403 13.910127 4.717704 42 H 6.394927 3.226222 2.154566 13.060071 3.916219 43 H 3.358237 7.321091 8.669676 7.726148 5.769648 44 H 7.263481 2.101868 2.150597 12.349516 4.910898 45 H 4.092033 8.461201 10.130209 5.636018 7.099422 46 H 2.467191 5.921955 8.080766 5.652868 4.798561 47 H 5.842347 9.916110 11.769748 3.487705 8.899966 48 H 4.860247 7.881292 10.081431 3.488091 7.217814 11 12 13 14 15 11 C 0.000000 12 C 2.543394 0.000000 13 C 2.520869 2.530363 0.000000 14 C 1.530741 3.901541 3.062198 0.000000 15 C 1.507383 2.886796 3.860663 2.489367 0.000000 16 C 3.168254 3.064636 1.393493 3.846990 4.492617 17 C 3.546599 3.661973 1.395461 3.582226 4.887800 18 C 3.670590 4.418253 5.878875 4.269224 2.216250 19 C 4.441679 4.372789 2.449509 4.860354 5.827721 20 C 4.721129 4.817431 2.436658 4.643231 6.143563 21 C 4.797860 2.528264 3.431175 6.003713 5.391096 22 C 3.914188 4.501275 6.160120 4.777147 2.434857 23 C 5.056297 5.075262 2.789211 5.165790 6.511441 24 C 4.938951 5.563795 7.017534 5.310683 3.584805 25 C 5.598203 3.473261 4.010749 6.515432 6.178961 26 C 6.158720 6.710645 8.315318 6.567672 4.720255 27 C 5.222324 5.812356 7.020958 5.361510 4.125833 28 C 7.353201 7.848650 9.419950 7.641186 5.971037 29 C 6.585544 7.093420 8.294842 6.628154 5.511508 30 C 7.535517 8.014654 9.410297 7.666509 6.300528 31 C 8.919400 9.352179 10.718734 8.978410 7.720762 32 H 1.095127 2.809137 2.640986 2.159847 2.117401 33 H 2.859076 1.092781 3.454934 4.186542 2.640140 34 H 2.721236 1.089930 2.898097 4.204006 3.028090 35 H 2.159654 4.168638 3.514229 1.090447 2.735111 36 H 2.170109 4.239960 2.693445 1.092373 3.443212 37 H 2.162448 4.697365 4.011357 1.092032 2.723079 38 H 3.226891 2.447999 2.688624 3.763442 3.749337 39 H 3.731384 3.917774 2.132991 3.571893 4.906906 40 H 5.160549 5.044327 3.426020 5.653621 6.478212 41 H 5.601750 5.737207 3.423532 5.338212 6.998020 42 H 4.941444 2.861271 3.751261 6.230912 5.524764 43 H 4.949147 5.359084 7.156573 5.826113 3.494499 44 H 6.457873 4.456315 4.798146 7.242509 7.037306 45 H 6.334268 6.883163 8.582553 6.862124 4.839561 46 H 4.576290 5.201293 6.168525 4.618788 3.724501 47 H 8.291074 8.757964 10.408369 8.610351 6.866669 48 H 7.056877 7.529455 8.545666 6.968483 6.149170 16 17 18 19 20 16 C 0.000000 17 C 2.373087 0.000000 18 C 6.631525 6.767322 0.000000 19 C 1.383832 2.789410 7.989053 0.000000 20 C 2.755843 1.392028 8.106462 2.427815 0.000000 21 C 3.399547 4.188183 6.862618 4.127605 4.808108 22 C 6.648347 7.246040 1.368299 8.003641 8.519613 23 C 2.362499 2.386245 8.615942 1.386727 1.385422 24 C 7.907604 7.745386 1.475053 9.255342 9.116623 25 C 4.531862 4.157766 7.379782 5.129258 4.790331 26 C 9.122829 9.106305 2.508231 10.484591 10.473320 27 C 8.094584 7.514550 2.483811 9.391617 8.887422 28 C 10.318199 10.100161 3.778988 11.671557 11.478767 29 C 9.417778 8.685818 3.763243 10.696567 10.046179 30 C 10.449890 9.912113 4.266759 11.767449 11.285327 31 C 11.803783 11.137755 5.704849 13.105987 12.499743 32 H 2.765237 3.841929 4.315324 3.983817 4.806275 33 H 4.122827 4.471246 3.651881 5.449177 5.722981 34 H 2.942441 4.211381 4.670927 4.230844 5.211457 35 H 4.558195 3.777754 4.067698 5.575611 4.938679 36 H 3.390375 2.954825 5.334454 4.165583 3.801816 37 H 4.579517 4.587083 4.291651 5.536881 5.538740 38 H 3.964233 2.856769 4.914647 5.015085 4.170674 39 H 3.354520 1.083656 6.547166 3.873024 2.148861 40 H 2.153663 3.872020 8.653315 1.082655 3.413037 41 H 3.838864 2.167470 8.870132 3.400136 1.083191 42 H 3.332109 4.695216 7.086488 3.994942 5.206559 43 H 7.563420 8.280954 2.213269 8.910047 9.542819 44 H 5.406238 4.677448 8.121597 5.875932 5.193426 45 H 9.246873 9.498332 2.735531 10.611678 10.839945 46 H 7.324773 6.548549 2.671916 8.577116 7.910661 47 H 11.254843 11.133968 4.655674 12.617016 12.511175 48 H 9.756689 8.769401 4.633401 10.980006 10.095139 21 22 23 24 25 21 C 0.000000 22 C 6.831157 0.000000 23 C 4.757852 8.823320 0.000000 24 C 7.924917 2.537096 9.767265 0.000000 25 C 2.090772 7.698502 5.219576 8.155591 0.000000 26 C 9.009610 3.024027 11.071060 1.401177 9.321800 27 C 8.087390 3.766339 9.712267 1.400713 7.969402 28 C 10.084072 4.405726 12.173532 2.421789 10.193738 29 C 9.266850 4.947895 10.947025 2.421645 8.969035 30 C 10.199583 5.203960 12.116967 2.791853 10.032814 31 C 11.461033 6.617900 13.394073 4.229959 11.150553 32 H 4.770735 4.231338 4.834857 5.697050 5.925145 33 H 3.246772 3.813515 6.102676 4.681527 3.888170 34 H 2.643485 4.435915 5.189862 5.960640 4.134364 35 H 6.320443 4.866927 5.701769 4.858482 6.509537 36 H 5.986462 5.798919 4.307490 6.372975 6.460494 37 H 6.876035 4.679947 5.932589 5.331861 7.535511 38 H 3.771607 5.620304 5.061288 5.617475 3.252691 39 H 4.684256 7.216512 3.372771 7.354047 4.244376 40 H 4.578320 8.519604 2.162821 9.983486 5.826333 41 H 5.646067 9.387810 2.141178 9.782085 5.306551 42 H 1.081178 6.853690 4.882395 8.263183 3.151685 43 H 7.550234 1.079872 9.793416 2.941861 8.483932 44 H 3.134985 8.548962 5.753180 8.768836 1.080451 45 H 9.156512 2.728795 11.316231 2.161696 9.690781 46 H 7.440729 4.029288 8.800726 2.146220 7.206380 47 H 10.959582 5.070321 13.168548 3.406345 11.131462 48 H 9.594713 5.890047 11.098836 3.406452 9.071302 26 27 28 29 30 26 C 0.000000 27 C 2.416383 0.000000 28 C 1.385770 2.791278 0.000000 29 C 2.790437 1.386813 2.428044 0.000000 30 C 2.407517 2.408020 1.400094 1.399081 0.000000 31 C 3.721773 3.722895 2.455602 2.455624 1.438107 32 H 6.806192 6.150468 8.075833 7.529427 8.390956 33 H 5.783993 4.955925 6.881412 6.199604 7.059178 34 H 6.992693 6.425751 8.223882 7.746503 8.555117 35 H 6.178470 4.656457 7.118190 5.839434 6.972064 36 H 7.649027 6.344739 8.705569 7.579610 8.674478 37 H 6.462380 5.534668 7.555598 6.775163 7.691039 38 H 6.957043 5.257943 7.818054 6.346780 7.551858 39 H 8.744900 6.944129 9.630824 8.023455 9.309764 40 H 11.154491 10.226561 12.389848 11.558339 12.574065 41 H 11.163226 9.422785 12.095130 10.502642 11.794343 42 H 9.278069 8.587458 10.432390 9.821797 10.678509 43 H 2.917801 4.303765 4.248520 5.302233 5.278027 44 H 9.941640 8.438604 10.712634 9.329034 10.431650 45 H 1.084585 3.403792 2.134230 3.874893 3.386333 46 H 3.394079 1.083604 3.874795 2.149139 3.394984 47 H 2.149517 3.875359 1.084118 3.408592 2.156379 48 H 3.874618 2.150693 3.408487 1.084211 2.154975 31 32 33 34 35 31 C 0.000000 32 H 9.800184 0.000000 33 H 8.384323 3.332469 0.000000 34 H 9.933505 2.564994 1.782786 0.000000 35 H 8.220655 3.061696 4.261923 4.696764 0.000000 36 H 9.958698 2.504166 4.745250 4.524655 1.777711 37 H 9.003648 2.488937 4.907379 4.832242 1.774824 38 H 8.731691 4.038558 2.563297 3.505524 3.446771 39 H 10.466693 4.295158 4.513217 4.671188 3.443785 40 H 13.939092 4.519894 6.127572 4.697153 6.462676 41 H 12.944751 5.779929 6.577927 6.219185 5.489322 42 H 11.986789 4.679052 3.638116 2.535645 6.706340 43 H 6.620329 5.167854 4.628957 5.197779 5.929501 44 H 11.461072 6.865200 4.777558 5.186107 7.123814 45 H 4.587660 6.827257 5.991949 6.998735 6.634127 46 H 4.601846 5.588601 4.449807 5.924450 3.815684 47 H 2.673548 8.952086 7.777838 9.065161 8.133051 48 H 2.673103 8.065316 6.683796 8.285770 6.068027 36 37 38 39 40 36 H 0.000000 37 H 1.774227 0.000000 38 H 3.959083 4.798866 0.000000 39 H 3.084807 4.626162 2.395780 0.000000 40 H 4.987330 6.207780 5.990306 4.955613 0.000000 41 H 4.456318 6.226690 4.730841 2.502868 4.297054 42 H 6.208341 6.992557 4.582451 5.348440 4.208393 43 H 6.843609 5.657487 6.598421 8.271466 9.359675 44 H 7.146520 8.296517 3.770176 4.606187 6.601522 45 H 7.949660 6.662000 7.478992 9.249048 11.193723 46 H 5.527169 4.944289 4.334790 5.921449 9.463720 47 H 9.686420 8.461408 8.853098 10.690748 13.298203 48 H 7.834304 7.198747 6.437814 8.001752 11.898382 41 42 43 44 45 41 H 0.000000 42 H 6.130508 0.000000 43 H 10.429949 7.504168 0.000000 44 H 5.510402 4.167953 9.337680 0.000000 45 H 11.601264 9.303003 2.269698 10.389918 0.000000 46 H 8.400435 8.008234 4.772268 7.644148 4.294738 47 H 13.148472 11.261115 4.705556 11.660759 2.462132 48 H 10.447184 10.240436 6.321973 9.316559 4.959040 46 47 48 46 H 0.000000 47 H 4.958894 0.000000 48 H 2.485760 4.300887 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2893850 0.0618054 0.0598615 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3108.1292615337 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : TetraHydroFuran, Eps= 7.425700 Eps(inf)= 1.974025 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-44069.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= 41270043. Iteration 1 A*A^-1 deviation from unit magnitude is 3.66D-15 for 731. Iteration 1 A*A^-1 deviation from orthogonality is 2.22D-15 for 3678 241. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 995. Iteration 1 A^-1*A deviation from orthogonality is 3.20D-15 for 3353 2812. Error on total polarization charges = 0.00945 SCF Done: E(RM062X) = -1794.88001253 A.U. after 3 cycles NFock= 3 Conv=0.35D-08 -V/T= 2.0070 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000554 -0.000003182 -0.000001841 2 9 0.000000316 -0.000002404 -0.000000406 3 9 -0.000000144 0.000001257 0.000000076 4 8 -0.000000332 0.000001413 0.000000610 5 7 -0.000000117 -0.000001109 0.000002840 6 7 0.000000257 -0.000000283 -0.000001474 7 7 -0.000000195 0.000000217 0.000003611 8 7 -0.000000091 -0.000001208 0.000005041 9 7 -0.000000250 0.000002784 -0.000000399 10 6 0.000000101 -0.000000037 0.000000137 11 6 0.000000087 -0.000000551 -0.000001661 12 6 0.000000056 -0.000001380 0.000001358 13 6 -0.000000032 0.000000394 0.000000096 14 6 0.000000015 0.000001029 -0.000002850 15 6 0.000000209 -0.000000990 -0.000001596 16 6 0.000000118 -0.000000914 -0.000000105 17 6 -0.000000324 0.000001946 0.000000357 18 6 0.000000149 -0.000001069 -0.000001485 19 6 0.000000104 -0.000000608 -0.000000168 20 6 -0.000000308 0.000002250 0.000000412 21 6 0.000000011 -0.000001967 0.000003784 22 6 0.000000553 -0.000002763 -0.000001716 23 6 -0.000000157 0.000000982 0.000000008 24 6 0.000000136 -0.000000302 -0.000001239 25 6 -0.000000354 0.000000033 0.000005093 26 6 0.000000204 -0.000001149 -0.000001515 27 6 -0.000000200 0.000001282 -0.000000684 28 6 0.000000162 -0.000000325 -0.000001253 29 6 -0.000000262 0.000002114 -0.000000497 30 6 -0.000000050 0.000001308 -0.000000831 31 6 -0.000000363 0.000002060 -0.000000522 32 1 0.000000348 -0.000001438 -0.000002097 33 1 0.000000087 -0.000001381 0.000001566 34 1 0.000000283 -0.000002596 0.000000904 35 1 -0.000000120 0.000002018 -0.000002384 36 1 -0.000000016 0.000001494 -0.000002818 37 1 0.000000169 0.000000684 -0.000004040 38 1 -0.000000290 0.000001561 0.000001798 39 1 -0.000000407 0.000002866 0.000000602 40 1 0.000000246 -0.000001608 -0.000000404 41 1 -0.000000512 0.000003457 0.000000585 42 1 0.000000240 -0.000003118 0.000003158 43 1 0.000000615 -0.000003735 -0.000001833 44 1 -0.000000494 0.000000999 0.000005958 45 1 0.000000437 -0.000002360 -0.000002053 46 1 -0.000000228 0.000001935 -0.000000463 47 1 0.000000241 -0.000000967 -0.000001592 48 1 -0.000000449 0.000003359 -0.000000067 ------------------------------------------------------------------- Cartesian Forces: Max 0.000005958 RMS 0.000001631 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000183 RMS 0.000000044 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 54 DE= -1.36D-11 DEPred=-7.08D-12 R= 1.93D+00 Trust test= 1.93D+00 RLast= 4.22D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 0 0 -1 -1 0 -1 0 0 -1 -1 0 0 -1 0 -1 -1 0 0 ITU= -1 0 0 -1 -1 -1 0 -1 0 0 -1 -1 0 -1 -1 0 0 0 0 0 ITU= -1 0 0 0 0 0 -1 1 1 0 1 0 0 0 Eigenvalues --- 0.00111 0.00262 0.00375 0.00496 0.00576 Eigenvalues --- 0.00902 0.00925 0.01291 0.01458 0.01491 Eigenvalues --- 0.01567 0.01822 0.01938 0.02091 0.02103 Eigenvalues --- 0.02146 0.02153 0.02181 0.02187 0.02194 Eigenvalues --- 0.02199 0.02205 0.02215 0.02235 0.02239 Eigenvalues --- 0.02268 0.02274 0.02283 0.02306 0.02484 Eigenvalues --- 0.02502 0.02605 0.02805 0.02913 0.04042 Eigenvalues --- 0.04882 0.05151 0.05277 0.05607 0.05645 Eigenvalues --- 0.05719 0.05827 0.06502 0.06682 0.07030 Eigenvalues --- 0.07600 0.08409 0.08457 0.09242 0.12458 Eigenvalues --- 0.13734 0.14925 0.15555 0.15927 0.15981 Eigenvalues --- 0.16000 0.16001 0.16004 0.16005 0.16008 Eigenvalues --- 0.16012 0.16045 0.16097 0.16243 0.17271 Eigenvalues --- 0.17415 0.19562 0.20383 0.21376 0.22025 Eigenvalues --- 0.22499 0.22742 0.23209 0.23875 0.24084 Eigenvalues --- 0.24244 0.24369 0.24888 0.24999 0.25040 Eigenvalues --- 0.25351 0.25488 0.25977 0.26816 0.27545 Eigenvalues --- 0.28198 0.28991 0.29604 0.30620 0.31477 Eigenvalues --- 0.32634 0.33618 0.33825 0.34111 0.34422 Eigenvalues --- 0.34565 0.34571 0.34648 0.34916 0.35080 Eigenvalues --- 0.35456 0.35476 0.35520 0.35590 0.35629 Eigenvalues --- 0.35649 0.35727 0.35918 0.36092 0.36311 Eigenvalues --- 0.37113 0.39156 0.40499 0.42030 0.42374 Eigenvalues --- 0.42880 0.43420 0.44309 0.45949 0.46211 Eigenvalues --- 0.46570 0.46854 0.47334 0.47504 0.47701 Eigenvalues --- 0.48101 0.48735 0.49588 0.50145 0.52444 Eigenvalues --- 0.52855 0.53267 0.54809 0.56600 0.60443 Eigenvalues --- 0.63775 0.65395 1.28987 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 54 53 52 51 50 49 48 47 46 45 RFO step: Lambda=-3.61745632D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.11069088D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002667 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29779 0.00000 0.00000 -0.00000 -0.00000 3.29779 R2 3.24217 -0.00000 0.00000 0.00000 0.00000 3.24217 R3 2.55464 -0.00000 0.00000 -0.00000 -0.00000 2.55464 R4 2.53213 -0.00000 0.00000 -0.00000 -0.00000 2.53213 R5 2.65871 -0.00000 0.00000 0.00000 0.00000 2.65871 R6 1.83934 0.00000 0.00000 0.00000 0.00000 1.83934 R7 2.54915 0.00000 0.00000 -0.00000 -0.00000 2.54915 R8 2.74124 0.00000 0.00000 -0.00000 -0.00000 2.74124 R9 2.53557 0.00000 0.00000 -0.00000 -0.00000 2.53557 R10 2.44885 0.00000 0.00000 0.00000 0.00000 2.44885 R11 2.60878 0.00000 0.00000 -0.00000 -0.00000 2.60878 R12 2.49833 -0.00000 0.00000 0.00000 0.00000 2.49833 R13 2.49887 -0.00000 0.00000 0.00000 0.00000 2.49887 R14 2.56132 0.00000 0.00000 -0.00000 -0.00000 2.56132 R15 2.18818 0.00000 0.00000 0.00000 0.00000 2.18818 R16 2.93982 0.00000 0.00000 0.00000 0.00000 2.93982 R17 2.92475 0.00000 0.00000 0.00000 0.00000 2.92475 R18 2.89469 -0.00000 0.00000 0.00000 0.00000 2.89469 R19 2.89268 -0.00000 0.00000 -0.00000 -0.00000 2.89268 R20 2.84854 0.00000 0.00000 0.00000 0.00000 2.84854 R21 2.06949 -0.00000 0.00000 -0.00000 -0.00000 2.06949 R22 2.06506 0.00000 0.00000 0.00000 0.00000 2.06506 R23 2.05967 0.00000 0.00000 -0.00000 -0.00000 2.05967 R24 2.63332 0.00000 0.00000 0.00000 0.00000 2.63332 R25 2.63704 0.00000 0.00000 -0.00000 -0.00000 2.63704 R26 2.06065 -0.00000 0.00000 -0.00000 -0.00000 2.06065 R27 2.06429 -0.00000 0.00000 -0.00000 -0.00000 2.06428 R28 2.06364 -0.00000 0.00000 -0.00000 -0.00000 2.06364 R29 2.61506 -0.00000 0.00000 -0.00000 -0.00000 2.61506 R30 2.63055 -0.00000 0.00000 -0.00000 -0.00000 2.63055 R31 2.04781 0.00000 0.00000 0.00000 0.00000 2.04781 R32 2.58571 -0.00000 0.00000 0.00000 0.00000 2.58571 R33 2.78745 -0.00000 0.00000 0.00000 0.00000 2.78745 R34 2.62053 0.00000 0.00000 0.00000 0.00000 2.62054 R35 2.04592 -0.00000 0.00000 0.00000 0.00000 2.04592 R36 2.61807 -0.00000 0.00000 -0.00000 -0.00000 2.61807 R37 2.04693 -0.00000 0.00000 0.00000 0.00000 2.04693 R38 2.04313 -0.00000 0.00000 -0.00000 -0.00000 2.04313 R39 2.04066 -0.00000 0.00000 -0.00000 -0.00000 2.04066 R40 2.64784 -0.00000 0.00000 0.00000 0.00000 2.64784 R41 2.64696 -0.00000 0.00000 -0.00000 -0.00000 2.64696 R42 2.04176 -0.00000 0.00000 -0.00000 -0.00000 2.04176 R43 2.61873 0.00000 0.00000 -0.00000 -0.00000 2.61873 R44 2.04957 -0.00000 0.00000 -0.00000 -0.00000 2.04957 R45 2.62070 0.00000 0.00000 0.00000 0.00000 2.62070 R46 2.04771 -0.00000 0.00000 -0.00000 -0.00000 2.04771 R47 2.64579 0.00000 0.00000 0.00000 0.00000 2.64580 R48 2.04869 -0.00000 0.00000 -0.00000 -0.00000 2.04869 R49 2.64388 0.00000 0.00000 -0.00000 -0.00000 2.64388 R50 2.04886 -0.00000 0.00000 -0.00000 -0.00000 2.04886 R51 2.71763 -0.00000 0.00000 -0.00000 -0.00000 2.71763 A1 1.56070 0.00000 0.00000 0.00000 0.00000 1.56070 A2 1.87626 0.00000 0.00000 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0.00000 0.00000 0.00000 0.00000 1.92779 A22 1.89952 -0.00000 0.00000 -0.00000 -0.00000 1.89952 A23 1.87792 -0.00000 0.00000 0.00000 0.00000 1.87792 A24 1.89321 -0.00000 0.00000 -0.00000 -0.00000 1.89321 A25 1.95321 0.00000 0.00000 0.00000 0.00000 1.95321 A26 1.91160 0.00000 0.00000 -0.00000 -0.00000 1.91160 A27 2.13273 0.00000 0.00000 0.00000 0.00000 2.13273 A28 2.11511 -0.00000 0.00000 -0.00000 -0.00000 2.11511 A29 2.03535 0.00000 0.00000 0.00000 0.00000 2.03535 A30 1.91670 -0.00000 0.00000 -0.00000 -0.00000 1.91670 A31 1.92914 -0.00000 0.00000 -0.00000 -0.00000 1.92914 A32 1.91892 -0.00000 0.00000 -0.00000 -0.00000 1.91892 A33 1.90342 0.00000 0.00000 0.00000 0.00000 1.90342 A34 1.89931 0.00000 0.00000 0.00000 0.00000 1.89931 A35 1.89591 0.00000 0.00000 0.00000 0.00000 1.89591 A36 1.98871 -0.00000 0.00000 -0.00000 -0.00000 1.98871 A37 2.11410 -0.00000 0.00000 0.00000 0.00000 2.11410 A38 2.18037 0.00000 0.00000 0.00000 0.00000 2.18037 A39 2.07456 0.00000 0.00000 0.00000 0.00000 2.07456 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0.02183 D103 0.00828 0.00000 0.00000 -0.00000 -0.00000 0.00828 D104 -3.11989 -0.00000 0.00000 -0.00000 -0.00000 -3.11989 D105 3.13486 -0.00000 0.00000 -0.00000 -0.00000 3.13486 D106 -0.00403 -0.00000 0.00000 0.00000 0.00000 -0.00403 D107 -0.00660 -0.00000 0.00000 0.00000 0.00000 -0.00660 D108 3.13769 -0.00000 0.00000 0.00000 0.00000 3.13769 D109 -0.00445 -0.00000 0.00000 0.00000 0.00000 -0.00445 D110 -3.13934 -0.00000 0.00000 -0.00000 -0.00000 -3.13934 D111 3.12388 0.00000 0.00000 0.00000 0.00000 3.12389 D112 -0.01101 0.00000 0.00000 0.00000 0.00000 -0.01100 D113 0.00115 -0.00000 0.00000 -0.00000 -0.00000 0.00115 D114 -3.13882 -0.00000 0.00000 -0.00000 -0.00000 -3.13882 D115 3.14000 -0.00000 0.00000 -0.00000 -0.00000 3.14000 D116 0.00003 -0.00000 0.00000 -0.00000 -0.00000 0.00003 D117 -0.00112 0.00000 0.00000 0.00000 0.00000 -0.00112 D118 -3.13950 0.00000 0.00000 -0.00000 -0.00000 -3.13950 D119 3.13381 0.00000 0.00000 0.00000 0.00000 3.13381 D120 -0.00457 -0.00000 0.00000 0.00000 0.00000 -0.00457 D121 0.00277 0.00000 0.00000 -0.00000 -0.00000 0.00277 D122 3.14114 0.00000 0.00000 0.00000 0.00000 3.14114 D123 -3.14044 0.00000 0.00000 -0.00000 -0.00000 -3.14044 D124 -0.00206 0.00000 0.00000 0.00000 0.00000 -0.00206 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000148 0.000006 NO RMS Displacement 0.000027 0.000004 NO Predicted change in Energy=-1.331759D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.754060 -1.556169 2.612412 2 9 0 -3.553497 -0.916316 1.743566 3 9 0 -6.941343 -0.984595 -1.483172 4 8 0 -0.784399 0.301708 -1.226882 5 7 0 -2.197472 2.004081 0.781233 6 7 0 1.567657 -1.039568 0.239319 7 7 0 -1.989674 2.741067 -0.329327 8 7 0 -3.821798 3.467817 0.764250 9 7 0 8.692219 0.789791 -1.727318 10 6 0 -1.505908 -0.181834 -0.120059 11 6 0 -0.868395 -1.541089 0.287575 12 6 0 -1.382546 0.832737 1.042197 13 6 0 -2.976643 -0.398234 -0.489568 14 6 0 -0.781961 -2.492226 -0.908685 15 6 0 0.496941 -1.353672 0.898261 16 6 0 -3.934258 -0.760058 0.455886 17 6 0 -3.422267 -0.242389 -1.802748 18 6 0 2.666614 -0.934886 1.068259 19 6 0 -5.270400 -0.963006 0.158354 20 6 0 -4.754784 -0.437298 -2.155098 21 6 0 -3.298927 2.440002 1.411392 22 6 0 2.412606 -1.177131 2.390772 23 6 0 -5.654075 -0.794277 -1.163515 24 6 0 3.971120 -0.574315 0.481713 25 6 0 -2.987409 3.607763 -0.294661 26 6 0 5.155673 -0.667568 1.224301 27 6 0 4.030149 -0.128925 -0.844990 28 6 0 6.372299 -0.315589 0.661901 29 6 0 5.242514 0.224046 -1.418429 30 6 0 6.417061 0.132559 -0.663777 31 6 0 7.677353 0.496635 -1.253068 32 1 0 -1.521974 -1.972923 1.052857 33 1 0 -0.337301 1.141080 1.123178 34 1 0 -1.711321 0.407151 1.990210 35 1 0 -0.120399 -2.072914 -1.667359 36 1 0 -1.770852 -2.649566 -1.345282 37 1 0 -0.384173 -3.457680 -0.589004 38 1 0 -1.022324 1.238100 -1.344983 39 1 0 -2.696937 0.030384 -2.560245 40 1 0 -5.980194 -1.239402 0.927730 41 1 0 -5.097975 -0.317309 -3.175453 42 1 0 -3.666304 1.987481 2.321999 43 1 0 3.091402 -1.146338 3.230064 44 1 0 -3.109551 4.364488 -1.056122 45 1 0 5.133569 -1.029306 2.246544 46 1 0 3.112444 -0.061609 -1.417251 47 1 0 7.287261 -0.390881 1.238519 48 1 0 5.285718 0.570999 -2.444719 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.440647 0.000000 3 F 8.736116 4.679102 0.000000 4 O 4.534174 4.239699 6.295095 0.000000 5 N 4.973946 3.360597 6.046820 2.987871 0.000000 6 N 2.561325 5.338929 8.681767 3.079112 4.871721 7 N 5.886267 4.485408 6.303249 2.865094 1.348952 8 N 7.042344 4.500186 5.882724 4.818158 2.186606 9 N 9.346184 12.841939 15.735829 9.502365 11.240672 10 C 3.802979 2.864469 5.660959 1.406928 2.463496 11 C 2.835040 3.117695 6.350270 2.386742 3.818164 12 C 3.568968 2.874741 6.370275 2.405928 1.450604 13 C 4.988110 2.363907 4.129154 2.416503 2.827218 14 C 3.953945 4.147208 6.367179 2.811996 5.007621 15 C 1.745116 4.160753 7.818919 2.983009 4.306746 16 C 5.221563 1.351856 3.585097 3.725676 3.280662 17 C 6.217826 3.612166 3.610664 2.754272 3.636442 18 C 2.535402 6.256690 9.941082 4.325080 5.690276 19 C 6.532102 2.337270 2.342461 4.862365 4.316767 20 C 7.370779 4.107569 2.352032 4.143872 4.595891 21 C 5.817089 3.382309 5.776985 4.225593 1.341764 22 C 1.715684 6.006770 10.126247 5.049279 5.827825 23 C 7.476784 3.588654 1.339948 4.991888 4.853963 24 C 3.981632 7.637349 11.095537 5.128515 6.692485 25 C 7.008271 4.994208 6.175427 4.080722 2.086467 26 C 4.700071 8.728182 12.400351 6.498634 7.835991 27 C 4.972264 8.051850 11.023297 4.848830 6.780677 28 C 6.075207 10.002614 13.501924 7.427441 8.878968 29 C 6.289918 9.416393 12.243830 6.030456 7.959926 30 C 6.756833 10.310551 13.430055 7.225421 8.933130 31 C 8.190722 11.709322 14.695348 8.464037 10.194260 32 H 2.790381 2.391774 6.064470 3.303812 4.043098 33 H 3.268645 3.868032 7.411135 2.535197 2.078925 34 H 3.212454 2.281669 6.430744 3.349624 2.061105 35 H 4.398652 4.975770 6.909677 2.504745 5.189578 36 H 4.820170 3.965218 5.433702 3.114021 5.134248 37 H 3.893633 4.684444 7.064854 3.834067 5.915778 38 H 5.159888 4.537342 6.324100 0.973337 2.547252 39 H 6.417391 4.489178 4.495025 2.347185 3.912853 40 H 6.949005 2.580471 2.607907 5.832123 4.985041 41 H 8.323488 5.190469 2.589806 4.773578 5.427442 42 H 5.672866 2.962997 5.834247 4.872552 2.128780 43 H 2.452065 6.813022 11.085879 6.081367 6.625262 44 H 7.964910 5.993516 6.593761 4.684193 3.127184 45 H 4.426233 8.702348 12.637890 6.989894 8.068006 46 H 4.902435 7.426712 10.096281 3.918370 6.107014 47 H 6.777034 10.865228 14.498733 8.468150 9.793115 48 H 7.115851 9.893713 12.363069 6.196932 8.273972 6 7 8 9 10 6 N 0.000000 7 N 5.222180 0.000000 8 N 7.045445 2.254053 0.000000 9 N 7.614040 10.948274 13.037651 0.000000 10 C 3.211178 2.970046 4.411949 10.369626 0.000000 11 C 2.487609 4.469306 5.834291 10.044807 1.555688 12 C 3.585225 2.427221 3.601506 10.448586 1.547711 13 C 4.646854 3.294693 4.151228 11.794312 1.531806 14 C 2.991460 5.401998 6.896479 10.059915 2.546358 15 C 1.295877 4.945413 6.474273 8.868522 2.534084 16 C 5.513265 4.081157 4.240597 12.907220 2.561823 17 C 5.450218 3.622749 4.529320 12.158613 2.550989 18 C 1.380509 6.094825 7.847018 6.862775 4.403308 19 C 6.838965 4.972038 4.700825 14.197986 3.854756 20 C 6.787431 4.591436 4.964169 13.509650 3.842114 21 C 6.096294 2.198837 1.322343 12.504490 3.526227 22 C 2.315515 6.490862 7.942853 7.762795 4.759164 23 C 7.360810 5.159687 5.023840 14.444491 4.321016 24 C 2.460051 6.868814 8.783406 5.387892 5.523948 25 C 6.529276 1.322059 1.355390 12.099884 4.072637 26 C 3.739309 8.067747 9.894849 4.831471 6.813215 27 C 2.840575 6.688874 8.785173 4.832954 5.583570 28 C 4.877223 8.958140 10.874017 3.508884 7.918049 29 C 4.224858 7.734732 9.871570 3.509408 6.884163 30 C 5.070126 8.808482 10.862662 2.596039 7.947824 31 C 6.474220 9.967055 12.046907 1.157933 9.277732 32 H 3.328485 4.934661 5.913894 10.940370 2.141026 33 H 3.027425 2.720306 4.205264 9.475282 2.159023 34 H 3.988773 3.302257 3.914686 11.054415 2.200530 35 H 2.748228 5.334692 7.093150 9.266117 2.808907 36 H 4.030967 5.489897 6.788142 11.020481 2.767864 37 H 3.216057 6.408551 7.849271 10.085518 3.494190 38 H 3.795496 2.055780 4.154221 9.732395 1.936621 39 H 5.212400 3.581204 4.912588 11.444796 2.723618 40 H 7.581813 5.774823 5.181053 15.048143 4.715458 41 H 7.524159 5.207267 5.610442 13.910148 4.717704 42 H 6.394914 3.226222 2.154566 13.060036 3.916234 43 H 3.358237 7.321100 8.669659 7.726150 5.769649 44 H 7.263488 2.101868 2.150597 12.349523 4.910898 45 H 4.092039 8.461171 10.130148 5.636017 7.099413 46 H 2.467184 5.922008 8.080811 5.652868 4.798577 47 H 5.842351 9.916085 11.769692 3.487705 8.899958 48 H 4.860244 7.881333 10.081462 3.488092 7.217824 11 12 13 14 15 11 C 0.000000 12 C 2.543395 0.000000 13 C 2.520869 2.530363 0.000000 14 C 1.530741 3.901541 3.062203 0.000000 15 C 1.507383 2.886793 3.860663 2.489367 0.000000 16 C 3.168257 3.064635 1.393494 3.847003 4.492615 17 C 3.546595 3.661976 1.395461 3.582224 4.887800 18 C 3.670591 4.418243 5.878875 4.269225 2.216250 19 C 4.441681 4.372789 2.449508 4.860367 5.827718 20 C 4.721126 4.817434 2.436658 4.643231 6.143562 21 C 4.797868 2.528264 3.431195 6.003727 5.391092 22 C 3.914188 4.501268 6.160118 4.777149 2.434857 23 C 5.056296 5.075263 2.789210 5.165797 6.511439 24 C 4.938952 5.563783 7.017536 5.310685 3.584806 25 C 5.598205 3.473261 4.010750 6.515435 6.178964 26 C 6.158725 6.710618 8.315315 6.567687 4.720257 27 C 5.222321 5.812361 7.020968 5.361497 4.125832 28 C 7.353204 7.848624 9.419949 7.641199 5.971040 29 C 6.585542 7.093420 8.294852 6.628143 5.511507 30 C 7.535518 8.014641 9.410301 7.666511 6.300529 31 C 8.919400 9.352164 10.718739 8.978412 7.720762 32 H 1.095126 2.809143 2.640982 2.159847 2.117401 33 H 2.859078 1.092781 3.454933 4.186538 2.640139 34 H 2.721237 1.089930 2.898100 4.204008 3.028080 35 H 2.159653 4.168635 3.514239 1.090446 2.735109 36 H 2.170109 4.239961 2.693450 1.092373 3.443212 37 H 2.162448 4.697366 4.011359 1.092032 2.723081 38 H 3.226892 2.448000 2.688621 3.763437 3.749345 39 H 3.731377 3.917777 2.132991 3.571882 4.906906 40 H 5.160553 5.044326 3.426020 5.653636 6.478210 41 H 5.601745 5.737210 3.423532 5.338209 6.998019 42 H 4.941456 2.861272 3.751291 6.230933 5.524757 43 H 4.949147 5.359078 7.156570 5.826113 3.494499 44 H 6.457874 4.456315 4.798142 7.242508 7.037310 45 H 6.334275 6.883125 8.582546 6.862149 4.839566 46 H 4.576284 5.201315 6.168541 4.618759 3.724497 47 H 8.291079 8.757930 10.408365 8.610370 6.866672 48 H 7.056873 7.529465 8.545680 6.968464 6.149167 16 17 18 19 20 16 C 0.000000 17 C 2.373087 0.000000 18 C 6.631521 6.767326 0.000000 19 C 1.383832 2.789410 7.989050 0.000000 20 C 2.755843 1.392028 8.106465 2.427815 0.000000 21 C 3.399561 4.188213 6.862600 4.127623 4.808141 22 C 6.648340 7.246040 1.368299 8.003632 8.519611 23 C 2.362499 2.386245 8.615942 1.386728 1.385422 24 C 7.907602 7.745393 1.475054 9.255341 9.116631 25 C 4.531854 4.157776 7.379782 5.129250 4.790340 26 C 9.122821 9.106309 2.508231 10.484586 10.473325 27 C 8.094590 7.514564 2.483811 9.391624 8.887437 28 C 10.318193 10.100167 3.778988 11.671553 11.478775 29 C 9.417784 8.685833 3.763243 10.696575 10.046195 30 C 10.449890 9.912124 4.266759 11.767451 11.285340 31 C 11.803783 11.137768 5.704850 13.105990 12.499757 32 H 2.765236 3.841919 4.315325 3.983813 4.806265 33 H 4.122827 4.471247 3.651871 5.449177 5.722982 34 H 2.942444 4.211386 4.670907 4.230848 5.211462 35 H 4.558210 3.777762 4.067696 5.575629 4.938690 36 H 3.390394 2.954817 5.334455 4.165602 3.801813 37 H 4.579526 4.587078 4.291656 5.536890 5.538736 38 H 3.964229 2.856768 4.914658 5.015081 4.170671 39 H 3.354520 1.083656 6.547172 3.873024 2.148862 40 H 2.153663 3.872020 8.653310 1.082655 3.413037 41 H 3.838865 2.167470 8.870137 3.400136 1.083191 42 H 3.332139 4.695255 7.086462 3.994980 5.206605 43 H 7.563410 8.280954 2.213269 8.910036 9.542816 44 H 5.406225 4.677452 8.121602 5.875918 5.193427 45 H 9.246860 9.498333 2.735532 10.611668 10.839947 46 H 7.324785 6.548568 2.671916 8.577128 7.910679 47 H 11.254834 11.133972 4.655674 12.617009 12.511180 48 H 9.756699 8.769420 4.633401 10.980018 10.095159 21 22 23 24 25 21 C 0.000000 22 C 6.831138 0.000000 23 C 4.757880 8.823314 0.000000 24 C 7.924897 2.537096 9.767269 0.000000 25 C 2.090771 7.698502 5.219576 8.155591 0.000000 26 C 9.009565 3.024025 11.071060 1.401178 9.321775 27 C 8.087397 3.766342 9.712278 1.400713 7.969431 28 C 10.084028 4.405725 12.173535 2.421790 10.193716 29 C 9.266853 4.947897 10.947037 2.421645 8.969060 30 C 10.199561 5.203961 12.116975 2.791853 10.032814 31 C 11.461009 6.617901 13.394082 4.229960 11.150552 32 H 4.770746 4.231338 4.834850 5.697051 5.925147 33 H 3.246766 3.813514 6.102676 4.681512 3.888170 34 H 2.643484 4.435896 5.189867 5.960619 4.134363 35 H 6.320455 4.866926 5.701784 4.858481 6.509542 36 H 5.986481 5.798921 4.307500 6.372976 6.460494 37 H 6.876047 4.679951 5.932592 5.331867 7.535513 38 H 3.771616 5.620316 5.061284 5.617486 3.252697 39 H 4.684287 7.216515 3.372771 7.354057 4.244395 40 H 4.578333 8.519593 2.162821 9.983483 5.826320 41 H 5.646103 9.387810 2.141177 9.782096 5.306565 42 H 1.081178 6.853660 4.882440 8.263153 3.151685 43 H 7.550212 1.079872 9.793408 2.941861 8.483932 44 H 3.134985 8.548966 5.753172 8.768843 1.080450 45 H 9.156449 2.728789 11.316227 2.161696 9.690739 46 H 7.440763 4.029293 8.800741 2.146219 7.206436 47 H 10.959523 5.070318 13.168548 3.406346 11.131426 48 H 9.594733 5.890051 11.098853 3.406452 9.071346 26 27 28 29 30 26 C 0.000000 27 C 2.416383 0.000000 28 C 1.385770 2.791278 0.000000 29 C 2.790437 1.386813 2.428043 0.000000 30 C 2.407517 2.408020 1.400095 1.399081 0.000000 31 C 3.721772 3.722895 2.455602 2.455624 1.438107 32 H 6.806197 6.150465 8.075837 7.529424 8.390957 33 H 5.783961 4.955928 6.881380 6.199602 7.059160 34 H 6.992657 6.425746 8.223847 7.746494 8.555094 35 H 6.178481 4.656440 7.118200 5.839421 6.972063 36 H 7.649041 6.344725 8.705581 7.579598 8.674479 37 H 6.462406 5.534652 7.555621 6.775151 7.691046 38 H 6.957043 5.257969 7.818055 6.346803 7.551868 39 H 8.744908 6.944146 9.630834 8.023474 9.309779 40 H 11.154483 10.226566 12.389841 11.558344 12.574064 41 H 11.163235 9.422801 12.095142 10.502662 11.794360 42 H 9.278012 8.587455 10.432334 9.821789 10.678476 43 H 2.917795 4.303771 4.248516 5.302238 5.278029 44 H 9.941621 8.438640 10.712618 9.329068 10.431658 45 H 1.084585 3.403792 2.134230 3.874892 3.386333 46 H 3.394078 1.083603 3.874795 2.149139 3.394984 47 H 2.149517 3.875359 1.084118 3.408592 2.156379 48 H 3.874618 2.150693 3.408487 1.084211 2.154975 31 32 33 34 35 31 C 0.000000 32 H 9.800185 0.000000 33 H 8.384303 3.332478 0.000000 34 H 9.933482 2.565002 1.782786 0.000000 35 H 8.220654 3.061696 4.261913 4.696761 0.000000 36 H 9.958698 2.504167 4.745246 4.524662 1.777711 37 H 9.003654 2.488935 4.907378 4.832244 1.774825 38 H 8.731701 4.038558 2.563296 3.505525 3.446768 39 H 10.466709 4.295146 4.513217 4.671192 3.443785 40 H 13.939092 4.519893 6.127572 4.697156 6.462695 41 H 12.944770 5.779917 6.577928 6.219191 5.489331 42 H 11.986754 4.679068 3.638107 2.535643 6.706358 43 H 6.620331 5.167853 4.628958 5.197760 5.929499 44 H 11.461080 6.865200 4.777559 5.186106 7.123818 45 H 4.587659 6.827265 5.991907 6.998688 6.634149 46 H 4.601846 5.588594 4.449830 5.924461 3.815649 47 H 2.673548 8.952091 7.777799 9.065118 8.133067 48 H 2.673103 8.065311 6.683804 8.285771 6.068004 36 37 38 39 40 36 H 0.000000 37 H 1.774228 0.000000 38 H 3.959070 4.798863 0.000000 39 H 3.084785 4.626149 2.395781 0.000000 40 H 4.987354 6.207792 5.990301 4.955613 0.000000 41 H 4.456309 6.226682 4.730839 2.502869 4.297054 42 H 6.208373 6.992575 4.582462 5.348477 4.208426 43 H 6.843610 5.657491 6.598434 8.271470 9.359661 44 H 7.146515 8.296516 3.770180 4.606201 6.601503 45 H 7.949684 6.662042 7.478985 9.249053 11.193709 46 H 5.527141 4.944252 4.334833 5.921470 9.463731 47 H 9.686439 8.461441 8.853093 10.690756 13.298193 48 H 7.834283 7.198722 6.437845 8.001775 11.898392 41 42 43 44 45 41 H 0.000000 42 H 6.130556 0.000000 43 H 10.429948 7.504131 0.000000 44 H 5.510409 4.167953 9.337687 0.000000 45 H 11.601270 9.302927 2.269682 10.389881 0.000000 46 H 8.400454 8.008258 4.772276 7.644211 4.294738 47 H 13.148483 11.261044 4.705550 11.660728 2.462131 48 H 10.447207 10.240446 6.321980 9.316614 4.959039 46 47 48 46 H 0.000000 47 H 4.958894 0.000000 48 H 2.485760 4.300886 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2893849 0.0618054 0.0598615 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3108.1289185708 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : TetraHydroFuran, Eps= 7.425700 Eps(inf)= 1.974025 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-44069.chk" B after Tr= -0.000001 -0.000001 0.000002 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= 41270043. Iteration 1 A*A^-1 deviation from unit magnitude is 4.11D-15 for 1084. Iteration 1 A*A^-1 deviation from orthogonality is 1.89D-15 for 2307 1081. Iteration 1 A^-1*A deviation from unit magnitude is 4.11D-15 for 1084. Iteration 1 A^-1*A deviation from orthogonality is 2.11D-15 for 2401 718. Error on total polarization charges = 0.00945 SCF Done: E(RM062X) = -1794.88001253 A.U. after 4 cycles NFock= 4 Conv=0.51D-08 -V/T= 2.0070 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000552 -0.000003056 -0.000001894 2 9 0.000000419 -0.000002434 -0.000000421 3 9 -0.000000259 0.000001261 0.000000028 4 8 -0.000000075 0.000001375 0.000000627 5 7 0.000000071 -0.000001296 0.000003103 6 7 -0.000000126 -0.000000075 -0.000001333 7 7 -0.000000578 0.000000266 0.000004131 8 7 -0.000000196 -0.000001258 0.000004920 9 7 -0.000000524 0.000002690 -0.000000292 10 6 -0.000000174 0.000000107 0.000000143 11 6 0.000000295 -0.000000341 -0.000001570 12 6 0.000000204 -0.000001476 0.000001337 13 6 -0.000000130 0.000000244 0.000000266 14 6 0.000000053 0.000001099 -0.000002717 15 6 0.000000309 -0.000001190 -0.000001831 16 6 0.000000268 -0.000000781 -0.000000329 17 6 -0.000000230 0.000001900 0.000000452 18 6 0.000000442 -0.000001227 -0.000001388 19 6 -0.000000010 -0.000000633 -0.000000291 20 6 -0.000000306 0.000002260 0.000000272 21 6 0.000000181 -0.000002004 0.000003408 22 6 0.000000343 -0.000002739 -0.000001804 23 6 -0.000000083 0.000000923 0.000000318 24 6 0.000000098 -0.000000294 -0.000001263 25 6 -0.000000208 0.000000260 0.000004771 26 6 0.000000248 -0.000001120 -0.000001639 27 6 -0.000000055 0.000001387 -0.000000654 28 6 0.000000123 -0.000000306 -0.000001506 29 6 -0.000000291 0.000002099 -0.000000510 30 6 -0.000000256 0.000001192 -0.000000617 31 6 0.000000024 0.000002193 -0.000000675 32 1 0.000000286 -0.000001440 -0.000001978 33 1 0.000000129 -0.000001469 0.000001597 34 1 0.000000293 -0.000002584 0.000000875 35 1 -0.000000124 0.000001980 -0.000002441 36 1 -0.000000043 0.000001471 -0.000002855 37 1 0.000000165 0.000000635 -0.000004071 38 1 -0.000000339 0.000001517 0.000001797 39 1 -0.000000491 0.000002929 0.000000579 40 1 0.000000260 -0.000001616 -0.000000410 41 1 -0.000000505 0.000003480 0.000000553 42 1 0.000000221 -0.000003196 0.000003154 43 1 0.000000635 -0.000003725 -0.000001777 44 1 -0.000000566 0.000001087 0.000005987 45 1 0.000000450 -0.000002434 -0.000001911 46 1 -0.000000264 0.000001952 -0.000000522 47 1 0.000000215 -0.000000992 -0.000001554 48 1 -0.000000452 0.000003380 -0.000000064 ------------------------------------------------------------------- Cartesian Forces: Max 0.000005987 RMS 0.000001634 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000306 RMS 0.000000064 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 55 DE= 5.00D-11 DEPred=-1.33D-11 R=-3.76D+00 Trust test=-3.76D+00 RLast= 1.01D-04 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 0 -1 -1 0 -1 0 0 -1 -1 0 0 -1 0 -1 -1 0 ITU= 0 -1 0 0 -1 -1 -1 0 -1 0 0 -1 -1 0 -1 -1 0 0 0 0 ITU= 0 -1 0 0 0 0 0 -1 1 1 0 1 0 0 0 Eigenvalues --- 0.00146 0.00257 0.00333 0.00485 0.00571 Eigenvalues --- 0.00905 0.00926 0.01286 0.01461 0.01493 Eigenvalues --- 0.01569 0.01821 0.01935 0.02091 0.02102 Eigenvalues --- 0.02146 0.02153 0.02181 0.02187 0.02195 Eigenvalues --- 0.02199 0.02205 0.02215 0.02236 0.02239 Eigenvalues --- 0.02269 0.02274 0.02283 0.02305 0.02478 Eigenvalues --- 0.02504 0.02619 0.02806 0.02910 0.04049 Eigenvalues --- 0.04884 0.05152 0.05278 0.05609 0.05645 Eigenvalues --- 0.05721 0.05830 0.06469 0.06644 0.07071 Eigenvalues --- 0.07648 0.08414 0.08520 0.09245 0.12465 Eigenvalues --- 0.13816 0.14966 0.15504 0.15928 0.15981 Eigenvalues --- 0.16000 0.16001 0.16004 0.16005 0.16008 Eigenvalues --- 0.16012 0.16047 0.16097 0.16241 0.17273 Eigenvalues --- 0.17418 0.19698 0.20390 0.21381 0.22023 Eigenvalues --- 0.22502 0.22740 0.23209 0.23873 0.24092 Eigenvalues --- 0.24235 0.24361 0.24891 0.25000 0.25024 Eigenvalues --- 0.25352 0.25510 0.25977 0.26791 0.27558 Eigenvalues --- 0.28208 0.28966 0.29620 0.30608 0.31533 Eigenvalues --- 0.32611 0.33591 0.33829 0.34115 0.34459 Eigenvalues --- 0.34566 0.34573 0.34661 0.34912 0.35099 Eigenvalues --- 0.35452 0.35475 0.35521 0.35591 0.35629 Eigenvalues --- 0.35652 0.35727 0.35921 0.36091 0.36311 Eigenvalues --- 0.37126 0.39254 0.40523 0.42030 0.42384 Eigenvalues --- 0.42917 0.43431 0.44279 0.45966 0.46273 Eigenvalues --- 0.46563 0.46873 0.47338 0.47499 0.47695 Eigenvalues --- 0.48081 0.48683 0.49590 0.50299 0.52430 Eigenvalues --- 0.52855 0.53316 0.54821 0.56606 0.60475 Eigenvalues --- 0.63658 0.65473 1.28993 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 55 54 53 52 51 50 49 48 47 46 RFO step: Lambda=-5.62537882D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.45936075D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00003100 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29779 -0.00000 0.00000 -0.00000 -0.00000 3.29779 R2 3.24217 -0.00000 0.00000 -0.00000 -0.00000 3.24217 R3 2.55464 0.00000 0.00000 0.00000 0.00000 2.55464 R4 2.53213 0.00000 0.00000 0.00000 0.00000 2.53213 R5 2.65871 0.00000 0.00000 0.00000 0.00000 2.65871 R6 1.83934 -0.00000 0.00000 -0.00000 -0.00000 1.83934 R7 2.54915 -0.00000 0.00000 0.00000 0.00000 2.54915 R8 2.74124 0.00000 0.00000 0.00000 0.00000 2.74124 R9 2.53557 -0.00000 0.00000 -0.00000 -0.00000 2.53557 R10 2.44885 -0.00000 0.00000 -0.00000 -0.00000 2.44885 R11 2.60878 0.00000 0.00000 0.00000 0.00000 2.60878 R12 2.49833 -0.00000 0.00000 -0.00000 -0.00000 2.49833 R13 2.49887 0.00000 0.00000 -0.00000 -0.00000 2.49887 R14 2.56132 -0.00000 0.00000 0.00000 0.00000 2.56132 R15 2.18818 -0.00000 0.00000 -0.00000 -0.00000 2.18818 R16 2.93982 -0.00000 0.00000 -0.00000 -0.00000 2.93982 R17 2.92475 -0.00000 0.00000 -0.00000 -0.00000 2.92475 R18 2.89469 -0.00000 0.00000 -0.00000 -0.00000 2.89469 R19 2.89268 0.00000 0.00000 0.00000 0.00000 2.89268 R20 2.84854 -0.00000 0.00000 -0.00000 -0.00000 2.84854 R21 2.06949 0.00000 0.00000 0.00000 0.00000 2.06949 R22 2.06506 0.00000 0.00000 -0.00000 -0.00000 2.06506 R23 2.05967 -0.00000 0.00000 0.00000 0.00000 2.05967 R24 2.63332 -0.00000 0.00000 -0.00000 -0.00000 2.63332 R25 2.63704 -0.00000 0.00000 0.00000 0.00000 2.63704 R26 2.06065 0.00000 0.00000 0.00000 0.00000 2.06065 R27 2.06428 0.00000 0.00000 0.00000 0.00000 2.06429 R28 2.06364 0.00000 0.00000 0.00000 0.00000 2.06364 R29 2.61506 0.00000 0.00000 0.00000 0.00000 2.61506 R30 2.63055 0.00000 0.00000 0.00000 0.00000 2.63055 R31 2.04781 -0.00000 0.00000 -0.00000 -0.00000 2.04781 R32 2.58571 -0.00000 0.00000 -0.00000 -0.00000 2.58571 R33 2.78745 -0.00000 0.00000 -0.00000 -0.00000 2.78745 R34 2.62054 -0.00000 0.00000 -0.00000 -0.00000 2.62053 R35 2.04592 -0.00000 0.00000 -0.00000 -0.00000 2.04592 R36 2.61807 0.00000 0.00000 0.00000 0.00000 2.61807 R37 2.04693 0.00000 0.00000 0.00000 0.00000 2.04693 R38 2.04313 0.00000 0.00000 0.00000 0.00000 2.04313 R39 2.04066 0.00000 0.00000 0.00000 0.00000 2.04066 R40 2.64784 -0.00000 0.00000 -0.00000 -0.00000 2.64784 R41 2.64696 0.00000 0.00000 0.00000 0.00000 2.64696 R42 2.04176 0.00000 0.00000 0.00000 0.00000 2.04176 R43 2.61873 -0.00000 0.00000 0.00000 0.00000 2.61873 R44 2.04957 0.00000 0.00000 0.00000 0.00000 2.04957 R45 2.62070 -0.00000 0.00000 -0.00000 -0.00000 2.62070 R46 2.04771 0.00000 0.00000 0.00000 0.00000 2.04771 R47 2.64580 -0.00000 0.00000 -0.00000 -0.00000 2.64579 R48 2.04869 -0.00000 0.00000 0.00000 0.00000 2.04869 R49 2.64388 -0.00000 0.00000 0.00000 0.00000 2.64388 R50 2.04886 0.00000 0.00000 0.00000 0.00000 2.04886 R51 2.71763 0.00000 0.00000 0.00000 0.00000 2.71763 A1 1.56070 -0.00000 0.00000 -0.00000 -0.00000 1.56070 A2 1.87626 -0.00000 0.00000 0.00000 0.00000 1.87626 A3 2.09755 0.00000 0.00000 0.00000 0.00000 2.09755 A4 1.91305 -0.00000 0.00000 -0.00000 -0.00000 1.91305 A5 2.26402 0.00000 0.00000 -0.00000 -0.00000 2.26402 A6 1.95065 0.00000 0.00000 -0.00000 -0.00000 1.95065 A7 1.79294 0.00000 0.00000 0.00000 0.00000 1.79294 A8 1.79177 0.00000 0.00000 0.00000 0.00000 1.79177 A9 1.87158 -0.00000 0.00000 -0.00000 -0.00000 1.87158 A10 1.90138 0.00000 0.00000 0.00000 0.00000 1.90138 A11 1.92961 0.00000 0.00000 0.00000 0.00000 1.92961 A12 1.92125 -0.00000 0.00000 -0.00000 -0.00000 1.92125 A13 1.91053 -0.00000 0.00000 0.00000 0.00000 1.91053 A14 1.92867 -0.00000 0.00000 -0.00000 -0.00000 1.92867 A15 1.94042 0.00000 0.00000 0.00000 0.00000 1.94042 A16 1.94841 0.00000 0.00000 -0.00000 -0.00000 1.94841 A17 1.85779 -0.00000 0.00000 0.00000 0.00000 1.85779 A18 1.92060 -0.00000 0.00000 0.00000 0.00000 1.92060 A19 1.91218 -0.00000 0.00000 -0.00000 -0.00000 1.91218 A20 1.88230 0.00000 0.00000 0.00000 0.00000 1.88230 A21 1.92779 -0.00000 0.00000 -0.00000 -0.00000 1.92779 A22 1.89952 0.00000 0.00000 0.00000 0.00000 1.89952 A23 1.87792 0.00000 0.00000 -0.00000 -0.00000 1.87792 A24 1.89321 0.00000 0.00000 0.00000 0.00000 1.89321 A25 1.95321 -0.00000 0.00000 -0.00000 -0.00000 1.95321 A26 1.91160 -0.00000 0.00000 0.00000 0.00000 1.91160 A27 2.13273 -0.00000 0.00000 -0.00000 -0.00000 2.13273 A28 2.11511 0.00000 0.00000 0.00000 0.00000 2.11511 A29 2.03535 -0.00000 0.00000 -0.00000 -0.00000 2.03535 A30 1.91670 0.00000 0.00000 0.00000 0.00000 1.91670 A31 1.92914 0.00000 0.00000 0.00000 0.00000 1.92914 A32 1.91892 0.00000 0.00000 0.00000 0.00000 1.91892 A33 1.90342 -0.00000 0.00000 -0.00000 -0.00000 1.90342 A34 1.89931 -0.00000 0.00000 -0.00000 -0.00000 1.89931 A35 1.89591 -0.00000 0.00000 -0.00000 -0.00000 1.89591 A36 1.98871 0.00000 0.00000 0.00000 0.00000 1.98871 A37 2.11410 0.00000 0.00000 -0.00000 -0.00000 2.11410 A38 2.18037 -0.00000 0.00000 -0.00000 -0.00000 2.18037 A39 2.07456 -0.00000 0.00000 -0.00000 -0.00000 2.07456 A40 2.04856 0.00000 0.00000 0.00000 0.00000 2.04856 A41 2.16003 0.00000 0.00000 0.00000 0.00000 2.16003 A42 2.12733 -0.00000 0.00000 0.00000 0.00000 2.12733 A43 2.06255 0.00000 0.00000 0.00000 0.00000 2.06255 A44 2.09328 -0.00000 0.00000 -0.00000 -0.00000 2.09328 A45 2.00332 -0.00000 0.00000 0.00000 0.00000 2.00332 A46 2.07576 -0.00000 0.00000 0.00000 0.00000 2.07576 A47 2.20407 0.00000 0.00000 -0.00000 -0.00000 2.20407 A48 2.04232 -0.00000 0.00000 -0.00000 -0.00000 2.04232 A49 2.11491 0.00000 0.00000 -0.00000 -0.00000 2.11491 A50 2.12595 0.00000 0.00000 0.00000 0.00000 2.12595 A51 2.06721 -0.00000 0.00000 -0.00000 -0.00000 2.06721 A52 2.12494 -0.00000 0.00000 -0.00000 -0.00000 2.12494 A53 2.09104 0.00000 0.00000 0.00000 0.00000 2.09104 A54 1.92546 0.00000 0.00000 0.00000 0.00000 1.92546 A55 2.13947 -0.00000 0.00000 -0.00000 -0.00000 2.13947 A56 2.21823 -0.00000 0.00000 -0.00000 -0.00000 2.21823 A57 1.92136 0.00000 0.00000 -0.00000 -0.00000 1.92136 A58 2.11011 -0.00000 0.00000 0.00000 0.00000 2.11011 A59 2.25167 -0.00000 0.00000 -0.00000 -0.00000 2.25167 A60 2.06680 0.00000 0.00000 0.00000 0.00000 2.06680 A61 2.08225 -0.00000 0.00000 -0.00000 -0.00000 2.08225 A62 2.13413 -0.00000 0.00000 0.00000 0.00000 2.13413 A63 2.11840 0.00000 0.00000 -0.00000 -0.00000 2.11840 A64 2.08476 -0.00000 0.00000 0.00000 0.00000 2.08476 A65 2.08003 -0.00000 0.00000 0.00000 0.00000 2.08003 A66 2.00136 -0.00000 0.00000 -0.00000 -0.00000 2.00136 A67 2.12466 0.00000 0.00000 0.00000 0.00000 2.12466 A68 2.15715 0.00000 0.00000 -0.00000 -0.00000 2.15715 A69 2.10624 -0.00000 0.00000 -0.00000 -0.00000 2.10624 A70 2.09957 0.00000 0.00000 -0.00000 -0.00000 2.09957 A71 2.07730 0.00000 0.00000 0.00000 0.00000 2.07730 A72 2.10530 0.00000 0.00000 -0.00000 -0.00000 2.10530 A73 2.07632 0.00000 0.00000 0.00000 0.00000 2.07632 A74 2.10155 -0.00000 0.00000 -0.00000 -0.00000 2.10155 A75 2.08706 0.00000 0.00000 0.00000 0.00000 2.08706 A76 2.10303 -0.00000 0.00000 -0.00000 -0.00000 2.10303 A77 2.09307 0.00000 0.00000 0.00000 0.00000 2.09307 A78 2.08775 -0.00000 0.00000 -0.00000 -0.00000 2.08775 A79 2.10330 0.00000 0.00000 0.00000 0.00000 2.10330 A80 2.09214 0.00000 0.00000 0.00000 0.00000 2.09214 A81 2.09996 0.00000 0.00000 0.00000 0.00000 2.09996 A82 2.09098 -0.00000 0.00000 -0.00000 -0.00000 2.09098 A83 2.09224 -0.00000 0.00000 -0.00000 -0.00000 2.09224 A84 3.14138 0.00000 0.00000 -0.00000 -0.00000 3.14138 A85 3.14152 0.00000 0.00000 -0.00000 -0.00000 3.14152 D1 0.00627 -0.00000 0.00000 -0.00000 -0.00000 0.00627 D2 -3.13701 -0.00000 0.00000 -0.00000 -0.00000 -3.13701 D3 -0.00629 0.00000 0.00000 0.00000 0.00000 -0.00629 D4 3.12631 0.00000 0.00000 -0.00000 -0.00000 3.12630 D5 -2.89544 -0.00000 0.00000 0.00000 0.00000 -2.89544 D6 -0.81657 -0.00000 0.00000 0.00000 0.00000 -0.81657 D7 1.30604 -0.00000 0.00000 0.00000 0.00000 1.30604 D8 3.02887 -0.00000 0.00000 -0.00001 -0.00001 3.02886 D9 0.01436 0.00000 0.00000 0.00000 0.00000 0.01436 D10 -1.02057 -0.00000 0.00000 -0.00001 -0.00001 -1.02058 D11 1.05605 -0.00000 0.00000 -0.00001 -0.00001 1.05604 D12 3.12599 -0.00000 0.00000 -0.00001 -0.00001 3.12598 D13 1.96517 -0.00000 0.00000 -0.00002 -0.00002 1.96515 D14 -2.24139 -0.00000 0.00000 -0.00002 -0.00002 -2.24141 D15 -0.17145 -0.00000 0.00000 -0.00002 -0.00002 -0.17148 D16 -0.02023 0.00000 0.00000 -0.00000 -0.00000 -0.02023 D17 3.12803 -0.00000 0.00000 -0.00000 -0.00000 3.12802 D18 -3.01890 0.00000 0.00000 0.00001 0.00001 -3.01888 D19 0.12936 -0.00000 0.00000 0.00001 0.00001 0.12937 D20 -0.00433 0.00000 0.00000 0.00000 0.00000 -0.00433 D21 3.13903 0.00000 0.00000 0.00000 0.00000 3.13903 D22 -0.00073 -0.00000 0.00000 -0.00000 -0.00000 -0.00073 D23 -3.13471 -0.00000 0.00000 -0.00000 -0.00000 -3.13471 D24 -0.00427 -0.00000 0.00000 -0.00000 -0.00000 -0.00427 D25 3.13202 -0.00000 0.00000 -0.00000 -0.00000 3.13202 D26 0.01625 -0.00000 0.00000 0.00000 0.00000 0.01625 D27 -3.13238 0.00000 0.00000 -0.00000 -0.00000 -3.13238 D28 -0.00734 0.00000 0.00000 0.00000 0.00000 -0.00734 D29 3.13967 0.00000 0.00000 0.00000 0.00000 3.13967 D30 -0.92326 -0.00000 0.00000 -0.00001 -0.00001 -0.92326 D31 1.22879 -0.00000 0.00000 -0.00001 -0.00001 1.22878 D32 -3.00465 -0.00000 0.00000 -0.00001 -0.00001 -3.00466 D33 -2.98929 -0.00000 0.00000 -0.00001 -0.00001 -2.98930 D34 -0.83725 -0.00000 0.00000 -0.00001 -0.00001 -0.83725 D35 1.21250 -0.00000 0.00000 -0.00001 -0.00001 1.21249 D36 1.17067 0.00000 0.00000 -0.00001 -0.00001 1.17066 D37 -2.96047 -0.00000 0.00000 -0.00001 -0.00001 -2.96048 D38 -0.91073 0.00000 0.00000 -0.00001 -0.00001 -0.91073 D39 1.29141 0.00000 0.00000 -0.00000 -0.00000 1.29141 D40 -0.78904 0.00000 0.00000 -0.00000 -0.00000 -0.78904 D41 -2.89992 0.00000 0.00000 -0.00000 -0.00000 -2.89992 D42 -2.94416 0.00000 0.00000 -0.00000 -0.00000 -2.94416 D43 1.25858 -0.00000 0.00000 -0.00000 -0.00000 1.25857 D44 -0.85231 -0.00000 0.00000 -0.00000 -0.00000 -0.85231 D45 -0.83177 -0.00000 0.00000 -0.00000 -0.00000 -0.83177 D46 -2.91222 -0.00000 0.00000 -0.00000 -0.00000 -2.91222 D47 1.26008 -0.00000 0.00000 -0.00000 -0.00000 1.26008 D48 -3.04066 -0.00000 0.00000 -0.00000 -0.00000 -3.04067 D49 0.10282 -0.00000 0.00000 -0.00001 -0.00001 0.10282 D50 1.18452 -0.00000 0.00000 -0.00000 -0.00000 1.18452 D51 -1.95518 -0.00000 0.00000 -0.00001 -0.00001 -1.95519 D52 -0.93423 0.00000 0.00000 -0.00000 -0.00000 -0.93424 D53 2.20925 0.00000 0.00000 -0.00001 -0.00001 2.20925 D54 1.10735 -0.00000 0.00000 -0.00000 -0.00000 1.10735 D55 -0.99352 -0.00000 0.00000 -0.00000 -0.00000 -0.99352 D56 -3.08649 0.00000 0.00000 -0.00000 -0.00000 -3.08649 D57 -1.06053 0.00000 0.00000 -0.00000 -0.00000 -1.06053 D58 3.12178 0.00000 0.00000 -0.00000 -0.00000 3.12178 D59 1.02882 0.00000 0.00000 -0.00000 -0.00000 1.02882 D60 -3.12724 -0.00000 0.00000 -0.00000 -0.00000 -3.12725 D61 1.05507 -0.00000 0.00000 -0.00000 -0.00000 1.05506 D62 -1.03790 -0.00000 0.00000 -0.00000 -0.00000 -1.03790 D63 1.86211 -0.00000 0.00000 -0.00000 -0.00000 1.86211 D64 -1.28137 -0.00000 0.00000 0.00000 0.00000 -1.28137 D65 -2.25782 -0.00000 0.00000 -0.00000 -0.00000 -2.25782 D66 0.88189 -0.00000 0.00000 0.00000 0.00000 0.88189 D67 -0.17280 -0.00000 0.00000 -0.00000 -0.00000 -0.17280 D68 2.96690 -0.00000 0.00000 0.00000 0.00000 2.96690 D69 0.00795 -0.00000 0.00000 -0.00000 -0.00000 0.00795 D70 3.14096 0.00000 0.00000 -0.00000 -0.00000 3.14096 D71 -3.13545 -0.00000 0.00000 0.00000 0.00000 -3.13545 D72 -0.00244 0.00000 0.00000 0.00000 0.00000 -0.00244 D73 3.13989 -0.00000 0.00000 0.00000 0.00000 3.13989 D74 0.00725 -0.00000 0.00000 0.00000 0.00000 0.00725 D75 0.00009 -0.00000 0.00000 -0.00000 -0.00000 0.00009 D76 -3.13256 -0.00000 0.00000 -0.00000 -0.00000 -3.13256 D77 3.13615 0.00000 0.00000 -0.00000 -0.00000 3.13615 D78 -0.00367 0.00000 0.00000 -0.00000 -0.00000 -0.00367 D79 0.00303 -0.00000 0.00000 -0.00000 -0.00000 0.00303 D80 -3.13680 -0.00000 0.00000 -0.00000 -0.00000 -3.13680 D81 0.00149 -0.00000 0.00000 0.00000 0.00000 0.00149 D82 -3.13981 -0.00000 0.00000 -0.00000 -0.00000 -3.13981 D83 3.13398 0.00000 0.00000 0.00000 0.00000 3.13398 D84 -0.00732 0.00000 0.00000 0.00000 0.00000 -0.00732 D85 0.00540 0.00000 0.00000 0.00000 0.00000 0.00540 D86 -3.12625 0.00000 0.00000 0.00001 0.00001 -3.12625 D87 3.13872 0.00000 0.00000 -0.00000 -0.00000 3.13872 D88 0.00707 0.00000 0.00000 0.00000 0.00000 0.00707 D89 -2.95530 0.00000 0.00000 0.00005 0.00005 -2.95525 D90 0.18643 0.00000 0.00000 0.00005 0.00005 0.18648 D91 0.19488 0.00000 0.00000 0.00005 0.00005 0.19493 D92 -2.94659 0.00000 0.00000 0.00005 0.00005 -2.94653 D93 3.14089 0.00000 0.00000 0.00000 0.00000 3.14089 D94 -0.00129 0.00000 0.00000 -0.00000 -0.00000 -0.00129 D95 -0.00247 0.00000 0.00000 0.00000 0.00000 -0.00247 D96 3.13853 0.00000 0.00000 -0.00000 -0.00000 3.13853 D97 3.14013 -0.00000 0.00000 -0.00000 -0.00000 3.14013 D98 -0.00087 0.00000 0.00000 0.00000 0.00000 -0.00087 D99 -0.00175 0.00000 0.00000 0.00000 0.00000 -0.00175 D100 3.14044 0.00000 0.00000 0.00000 0.00000 3.14044 D101 -3.13319 -0.00000 0.00000 0.00000 0.00000 -3.13318 D102 0.02183 -0.00000 0.00000 0.00000 0.00000 0.02183 D103 0.00828 -0.00000 0.00000 0.00000 0.00000 0.00828 D104 -3.11989 0.00000 0.00000 0.00001 0.00001 -3.11989 D105 3.13486 0.00000 0.00000 -0.00000 -0.00000 3.13486 D106 -0.00403 0.00000 0.00000 -0.00000 -0.00000 -0.00403 D107 -0.00660 0.00000 0.00000 -0.00000 -0.00000 -0.00660 D108 3.13769 -0.00000 0.00000 -0.00000 -0.00000 3.13769 D109 -0.00445 0.00000 0.00000 -0.00000 -0.00000 -0.00445 D110 -3.13934 0.00000 0.00000 0.00000 0.00000 -3.13934 D111 3.12389 -0.00000 0.00000 -0.00000 -0.00000 3.12388 D112 -0.01100 -0.00000 0.00000 -0.00000 -0.00000 -0.01101 D113 0.00115 0.00000 0.00000 0.00000 0.00000 0.00115 D114 -3.13882 -0.00000 0.00000 0.00000 0.00000 -3.13882 D115 3.14000 0.00000 0.00000 0.00000 0.00000 3.14000 D116 0.00003 0.00000 0.00000 0.00000 0.00000 0.00003 D117 -0.00112 -0.00000 0.00000 -0.00000 -0.00000 -0.00112 D118 -3.13950 0.00000 0.00000 0.00000 0.00000 -3.13950 D119 3.13381 -0.00000 0.00000 -0.00000 -0.00000 3.13381 D120 -0.00457 -0.00000 0.00000 -0.00000 -0.00000 -0.00457 D121 0.00277 -0.00000 0.00000 0.00000 0.00000 0.00277 D122 3.14114 -0.00000 0.00000 -0.00000 -0.00000 3.14114 D123 -3.14044 -0.00000 0.00000 0.00000 0.00000 -3.14044 D124 -0.00206 -0.00000 0.00000 -0.00000 -0.00000 -0.00206 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000186 0.000006 NO RMS Displacement 0.000031 0.000004 NO Predicted change in Energy=-1.838805D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.754065 -1.556148 2.612424 2 9 0 -3.553499 -0.916322 1.743566 3 9 0 -6.941337 -0.984602 -1.483180 4 8 0 -0.784393 0.301707 -1.226871 5 7 0 -2.197476 2.004085 0.781229 6 7 0 1.567657 -1.039563 0.239327 7 7 0 -1.989663 2.741074 -0.329326 8 7 0 -3.821817 3.467805 0.764213 9 7 0 8.692218 0.789782 -1.727331 10 6 0 -1.505907 -0.181832 -0.120050 11 6 0 -0.868393 -1.541085 0.287591 12 6 0 -1.382552 0.832742 1.042202 13 6 0 -2.976641 -0.398236 -0.489565 14 6 0 -0.781962 -2.492229 -0.908663 15 6 0 0.496943 -1.353663 0.898273 16 6 0 -3.934257 -0.760062 0.455885 17 6 0 -3.422261 -0.242389 -1.802746 18 6 0 2.666617 -0.934878 1.068263 19 6 0 -5.270398 -0.963014 0.158350 20 6 0 -4.754777 -0.437300 -2.155099 21 6 0 -3.298950 2.439994 1.411364 22 6 0 2.412612 -1.177114 2.390778 23 6 0 -5.654070 -0.794283 -1.163520 24 6 0 3.971122 -0.574311 0.481713 25 6 0 -2.987407 3.607761 -0.294680 26 6 0 5.155683 -0.667621 1.224280 27 6 0 4.030141 -0.128871 -0.844973 28 6 0 6.372308 -0.315644 0.661877 29 6 0 5.242505 0.224098 -1.418416 30 6 0 6.417060 0.132556 -0.663784 31 6 0 7.677352 0.496628 -1.253078 32 1 0 -1.521971 -1.972914 1.052877 33 1 0 -0.337308 1.141086 1.123190 34 1 0 -1.711334 0.407159 1.990215 35 1 0 -0.120403 -2.072922 -1.667342 36 1 0 -1.770854 -2.649574 -1.345255 37 1 0 -0.384171 -3.457681 -0.588977 38 1 0 -1.022316 1.238098 -1.344975 39 1 0 -2.696930 0.030387 -2.560240 40 1 0 -5.980193 -1.239412 0.927724 41 1 0 -5.097965 -0.317309 -3.175455 42 1 0 -3.666342 1.987468 2.321963 43 1 0 3.091409 -1.146313 3.230069 44 1 0 -3.109540 4.364486 -1.056142 45 1 0 5.133585 -1.029403 2.246508 46 1 0 3.112429 -0.061514 -1.417220 47 1 0 7.287277 -0.390979 1.238479 48 1 0 5.285702 0.571090 -2.444692 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.440653 0.000000 3 F 8.736123 4.679102 0.000000 4 O 4.534167 4.239698 6.295097 0.000000 5 N 4.973945 3.360605 6.046818 2.987870 0.000000 6 N 2.561325 5.338930 8.681764 3.079104 4.871723 7 N 5.886260 4.485422 6.303262 2.865097 1.348952 8 N 7.042349 4.500188 5.882695 4.818147 2.186606 9 N 9.346183 12.841943 15.735822 9.502359 11.240679 10 C 3.802977 2.864468 5.660959 1.406928 2.463495 11 C 2.835039 3.117689 6.350271 2.386741 3.818163 12 C 3.568967 2.874743 6.370273 2.405928 1.450604 13 C 4.988112 2.363906 4.129154 2.416504 2.827218 14 C 3.953945 4.147194 6.367174 2.812000 5.007620 15 C 1.745116 4.160754 7.818921 2.983003 4.306746 16 C 5.221569 1.351856 3.585097 3.725677 3.280666 17 C 6.217829 3.612165 3.610664 2.754273 3.636437 18 C 2.535402 6.256694 9.941082 4.325073 5.690281 19 C 6.532109 2.337271 2.342461 4.862366 4.316770 20 C 7.370783 4.107569 2.352033 4.143874 4.595887 21 C 5.817098 3.382308 5.776956 4.225583 1.341764 22 C 1.715684 6.006777 10.126251 5.049271 5.827829 23 C 7.476790 3.588654 1.339948 4.991889 4.853962 24 C 3.981631 7.637353 11.095535 5.128507 6.692491 25 C 7.008268 4.994220 6.175426 4.080717 2.086468 26 C 4.700071 8.728194 12.400351 6.498634 7.836023 27 C 4.972262 8.051845 11.023289 4.848812 6.780653 28 C 6.075206 10.002625 13.501922 7.427440 8.878997 29 C 6.289916 9.416389 12.243821 6.030441 7.959907 30 C 6.756832 10.310555 13.430049 7.225414 8.933137 31 C 8.190720 11.709327 14.695341 8.464031 10.194267 32 H 2.790380 2.391767 6.064476 3.303812 4.043096 33 H 3.268636 3.868033 7.411134 2.535199 2.078926 34 H 3.212461 2.281668 6.430739 3.349624 2.061105 35 H 4.398654 4.975758 6.909666 2.504747 5.189578 36 H 4.820169 3.965199 5.433695 3.114030 5.134247 37 H 3.893633 4.684432 7.064852 3.834069 5.915778 38 H 5.159879 4.537345 6.324105 0.973337 2.547250 39 H 6.417392 4.489178 4.495025 2.347187 3.912845 40 H 6.949013 2.580471 2.607907 5.832124 4.985046 41 H 8.323493 5.190468 2.589806 4.773580 5.427436 42 H 5.672881 2.962983 5.834201 4.872540 2.128780 43 H 2.452066 6.813031 11.085885 6.081358 6.625265 44 H 7.964906 5.993530 6.593768 4.684190 3.127185 45 H 4.426234 8.702366 12.637892 6.989898 8.068057 46 H 4.902432 7.426700 10.096269 3.918340 6.106961 47 H 6.777034 10.865243 14.498733 8.468153 9.793158 48 H 7.115849 9.893704 12.363056 6.196911 8.273935 6 7 8 9 10 6 N 0.000000 7 N 5.222175 0.000000 8 N 7.045446 2.254052 0.000000 9 N 7.614040 10.948267 13.037664 0.000000 10 C 3.211176 2.970050 4.411939 10.369626 0.000000 11 C 2.487609 4.469309 5.834283 10.044807 1.555687 12 C 3.585230 2.427222 3.601506 10.448596 1.547711 13 C 4.646851 3.294703 4.151211 11.794309 1.531806 14 C 2.991460 5.402003 6.896465 10.059916 2.546358 15 C 1.295877 4.945410 6.474273 8.868522 2.534083 16 C 5.513264 4.081172 4.240586 12.907220 2.561823 17 C 5.450214 3.622756 4.529289 12.158605 2.550989 18 C 1.380509 6.094820 7.847028 6.862774 4.403308 19 C 6.838964 4.972054 4.700809 14.197984 3.854756 20 C 6.787428 4.591445 4.964135 13.509641 3.842115 21 C 6.096298 2.198837 1.322343 12.504508 3.526217 22 C 2.315515 6.490855 7.942864 7.762793 4.759163 23 C 7.360807 5.159700 5.023812 14.444484 4.321016 24 C 2.460051 6.868808 8.783417 5.387892 5.523948 25 C 6.529272 1.322059 1.355390 12.099882 4.072635 26 C 3.739305 8.067767 9.894894 4.831471 6.813222 27 C 2.840579 6.688836 8.785147 4.832954 5.583560 28 C 4.877220 8.958157 10.874058 3.508884 7.918055 29 C 4.224862 7.734698 9.871547 3.509408 6.884156 30 C 5.070126 8.808475 10.862673 2.596040 7.947823 31 C 6.474220 9.967048 12.046919 1.157933 9.277732 32 H 3.328485 4.934664 5.913886 10.940370 2.141026 33 H 3.027430 2.720303 4.205270 9.475296 2.159024 34 H 3.988784 3.302257 3.914687 11.054431 2.200530 35 H 2.748230 5.334696 7.093136 9.266119 2.808906 36 H 4.030967 5.489907 6.788124 11.020482 2.767865 37 H 3.216056 6.408556 7.849260 10.085516 3.494191 38 H 3.795486 2.055782 4.154211 9.732387 1.936621 39 H 5.212397 3.581205 4.912555 11.444786 2.723619 40 H 7.581812 5.774840 5.181044 15.048143 4.715458 41 H 7.524155 5.207274 5.610403 13.910135 4.717704 42 H 6.394923 3.226222 2.154566 13.060063 3.916219 43 H 3.358236 7.321091 8.669673 7.726146 5.769648 44 H 7.263481 2.101868 2.150597 12.349514 4.910898 45 H 4.092031 8.461211 10.130217 5.636018 7.099424 46 H 2.467194 5.921939 8.080749 5.652868 4.798558 47 H 5.842346 9.916117 11.769754 3.487705 8.899967 48 H 4.860249 7.881278 10.081415 3.488092 7.217812 11 12 13 14 15 11 C 0.000000 12 C 2.543394 0.000000 13 C 2.520869 2.530363 0.000000 14 C 1.530741 3.901541 3.062199 0.000000 15 C 1.507382 2.886795 3.860663 2.489367 0.000000 16 C 3.168255 3.064636 1.393493 3.846993 4.492616 17 C 3.546598 3.661974 1.395461 3.582226 4.887800 18 C 3.670590 4.418250 5.878875 4.269224 2.216250 19 C 4.441679 4.372789 2.449508 4.860357 5.827720 20 C 4.721129 4.817432 2.436658 4.643231 6.143563 21 C 4.797860 2.528264 3.431175 6.003713 5.391094 22 C 3.914188 4.501272 6.160119 4.777148 2.434857 23 C 5.056296 5.075262 2.789211 5.165792 6.511440 24 C 4.938951 5.563791 7.017534 5.310684 3.584805 25 C 5.598203 3.473261 4.010749 6.515431 6.178961 26 C 6.158719 6.710646 8.315319 6.567669 4.720254 27 C 5.222326 5.812347 7.020958 5.361516 4.125834 28 C 7.353200 7.848649 9.419951 7.641185 5.971037 29 C 6.585546 7.093411 8.294843 6.628159 5.511509 30 C 7.535517 8.014650 9.410298 7.666511 6.300528 31 C 8.919400 9.352174 10.718736 8.978413 7.720762 32 H 1.095127 2.809139 2.640985 2.159847 2.117401 33 H 2.859076 1.092781 3.454934 4.186540 2.640139 34 H 2.721237 1.089930 2.898098 4.204007 3.028088 35 H 2.159654 4.168638 3.514232 1.090446 2.735111 36 H 2.170109 4.239960 2.693446 1.092373 3.443212 37 H 2.162448 4.697365 4.011357 1.092032 2.723080 38 H 3.226891 2.447999 2.688624 3.763440 3.749338 39 H 3.731383 3.917774 2.132991 3.571891 4.906907 40 H 5.160550 5.044327 3.426020 5.653624 6.478211 41 H 5.601749 5.737207 3.423532 5.338212 6.998020 42 H 4.941444 2.861271 3.751261 6.230913 5.524762 43 H 4.949147 5.359081 7.156572 5.826113 3.494499 44 H 6.457873 4.456316 4.798145 7.242508 7.037306 45 H 6.334265 6.883167 8.582553 6.862118 4.839559 46 H 4.576293 5.201280 6.168525 4.618798 3.724503 47 H 8.291072 8.757965 10.408371 8.610347 6.866668 48 H 7.056880 7.529443 8.545667 6.968491 6.149171 16 17 18 19 20 16 C 0.000000 17 C 2.373087 0.000000 18 C 6.631523 6.767323 0.000000 19 C 1.383832 2.789410 7.989051 0.000000 20 C 2.755843 1.392028 8.106463 2.427815 0.000000 21 C 3.399546 4.188184 6.862614 4.127603 4.808109 22 C 6.648345 7.246040 1.368299 8.003638 8.519612 23 C 2.362498 2.386245 8.615941 1.386727 1.385422 24 C 7.907603 7.745388 1.475053 9.255341 9.116626 25 C 4.531860 4.157766 7.379782 5.129256 4.790331 26 C 9.122828 9.106307 2.508230 10.484591 10.473322 27 C 8.094583 7.514553 2.483811 9.391617 8.887426 28 C 10.318198 10.100164 3.778987 11.671557 11.478771 29 C 9.417778 8.685821 3.763243 10.696568 10.046184 30 C 10.449890 9.912117 4.266758 11.767449 11.285332 31 C 11.803783 11.137760 5.704849 13.105988 12.499748 32 H 2.765237 3.841927 4.315324 3.983816 4.806273 33 H 4.122827 4.471246 3.651877 5.449177 5.722982 34 H 2.942441 4.211382 4.670922 4.230844 5.211458 35 H 4.558199 3.777757 4.067697 5.575616 4.938683 36 H 3.390380 2.954823 5.334454 4.165588 3.801816 37 H 4.579518 4.587082 4.291653 5.536883 5.538740 38 H 3.964233 2.856770 4.914649 5.015085 4.170675 39 H 3.354520 1.083656 6.547168 3.873024 2.148861 40 H 2.153663 3.872020 8.653313 1.082655 3.413037 41 H 3.838864 2.167470 8.870133 3.400136 1.083191 42 H 3.332108 4.695217 7.086483 3.994941 5.206561 43 H 7.563416 8.280954 2.213269 8.910044 9.542818 44 H 5.406236 4.677448 8.121597 5.875930 5.193425 45 H 9.246871 9.498334 2.735531 10.611676 10.839946 46 H 7.324772 6.548551 2.671916 8.577116 7.910665 47 H 11.254843 11.133971 4.655673 12.617016 12.511178 48 H 9.756688 8.769405 4.633401 10.980007 10.095144 21 22 23 24 25 21 C 0.000000 22 C 6.831154 0.000000 23 C 4.757852 8.823318 0.000000 24 C 7.924912 2.537095 9.767266 0.000000 25 C 2.090772 7.698501 5.219575 8.155590 0.000000 26 C 9.009611 3.024027 11.071061 1.401177 9.321805 27 C 8.087379 3.766338 9.712269 1.400713 7.969393 28 C 10.084072 4.405726 12.173534 2.421789 10.193742 29 C 9.266839 4.947894 10.947028 2.421645 8.969026 30 C 10.199577 5.203959 12.116969 2.791852 10.032811 31 C 11.461027 6.617899 13.394077 4.229959 11.150550 32 H 4.770736 4.231338 4.834855 5.697050 5.925146 33 H 3.246772 3.813514 6.102676 4.681522 3.888171 34 H 2.643485 4.435910 5.189862 5.960634 4.134364 35 H 6.320443 4.866927 5.701773 4.858482 6.509537 36 H 5.986462 5.798920 4.307493 6.372976 6.460492 37 H 6.876035 4.679948 5.932590 5.331864 7.535510 38 H 3.771607 5.620305 5.061288 5.617476 3.252692 39 H 4.684258 7.216513 3.372771 7.354050 4.244378 40 H 4.578318 8.519600 2.162821 9.983484 5.826331 41 H 5.646068 9.387810 2.141178 9.782089 5.306552 42 H 1.081178 6.853685 4.882395 8.263177 3.151685 43 H 7.550230 1.079872 9.793413 2.941860 8.483931 44 H 3.134985 8.548962 5.753178 8.768836 1.080451 45 H 9.156518 2.728796 11.316230 2.161696 9.690792 46 H 7.440713 4.029287 8.800728 2.146220 7.206364 47 H 10.959584 5.070321 13.168549 3.406345 11.131470 48 H 9.594698 5.890046 11.098840 3.406452 9.071288 26 27 28 29 30 26 C 0.000000 27 C 2.416383 0.000000 28 C 1.385770 2.791278 0.000000 29 C 2.790437 1.386813 2.428044 0.000000 30 C 2.407517 2.408020 1.400094 1.399081 0.000000 31 C 3.721773 3.722896 2.455602 2.455624 1.438107 32 H 6.806191 6.150469 8.075832 7.529428 8.390956 33 H 5.783994 4.955912 6.881411 6.199592 7.059171 34 H 6.992691 6.425741 8.223879 7.746493 8.555110 35 H 6.178466 4.656462 7.118187 5.839440 6.972065 36 H 7.649024 6.344743 8.705567 7.579614 8.674479 37 H 6.462377 5.534678 7.555597 6.775172 7.691043 38 H 6.957048 5.257940 7.818059 6.346777 7.551859 39 H 8.744904 6.944133 9.630829 8.023461 9.309770 40 H 11.154490 10.226561 12.389847 11.558339 12.574064 41 H 11.163229 9.422790 12.095135 10.502649 11.794349 42 H 9.278068 8.587446 10.432388 9.821786 10.678501 43 H 2.917801 4.303763 4.248519 5.302231 5.278025 44 H 9.941646 8.438595 10.712640 9.329025 10.431649 45 H 1.084585 3.403792 2.134231 3.874893 3.386334 46 H 3.394079 1.083604 3.874795 2.149139 3.394984 47 H 2.149517 3.875359 1.084118 3.408592 2.156379 48 H 3.874618 2.150693 3.408487 1.084211 2.154975 31 32 33 34 35 31 C 0.000000 32 H 9.800184 0.000000 33 H 8.384316 3.332471 0.000000 34 H 9.933498 2.564997 1.782786 0.000000 35 H 8.220657 3.061696 4.261920 4.696763 0.000000 36 H 9.958699 2.504166 4.745248 4.524657 1.777711 37 H 9.003652 2.488936 4.907378 4.832243 1.774824 38 H 8.731693 4.038558 2.563296 3.505524 3.446770 39 H 10.466699 4.295156 4.513217 4.671188 3.443787 40 H 13.939092 4.519893 6.127571 4.697153 6.462681 41 H 12.944758 5.779927 6.577927 6.219186 5.489326 42 H 11.986781 4.679053 3.638116 2.535645 6.706341 43 H 6.620327 5.167853 4.628956 5.197773 5.929501 44 H 11.461071 6.865201 4.777559 5.186108 7.123814 45 H 4.587660 6.827253 5.991956 6.998736 6.634120 46 H 4.601846 5.588604 4.449788 5.924437 3.815695 47 H 2.673548 8.952084 7.777840 9.065159 8.133047 48 H 2.673103 8.065318 6.683781 8.285758 6.068035 36 37 38 39 40 36 H 0.000000 37 H 1.774227 0.000000 38 H 3.959079 4.798865 0.000000 39 H 3.084801 4.626160 2.395781 0.000000 40 H 4.987336 6.207782 5.990306 4.955613 0.000000 41 H 4.456316 6.226689 4.730842 2.502868 4.297054 42 H 6.208343 6.992558 4.582451 5.348442 4.208392 43 H 6.843609 5.657490 6.598422 8.271468 9.359670 44 H 7.146517 8.296516 3.770176 4.606188 6.601519 45 H 7.949654 6.661992 7.478999 9.249051 11.193720 46 H 5.527178 4.944305 4.334782 5.921453 9.463720 47 H 9.686417 8.461404 8.853104 10.690753 13.298201 48 H 7.834311 7.198760 6.437808 8.001758 11.898383 41 42 43 44 45 41 H 0.000000 42 H 6.130509 0.000000 43 H 10.429949 7.504162 0.000000 44 H 5.510402 4.167953 9.337680 0.000000 45 H 11.601266 9.303006 2.269701 10.389930 0.000000 46 H 8.400440 8.008218 4.772266 7.644132 4.294738 47 H 13.148477 11.261115 4.705557 11.660768 2.462132 48 H 10.447191 10.240421 6.321970 9.316545 4.959040 46 47 48 46 H 0.000000 47 H 4.958894 0.000000 48 H 2.485760 4.300887 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2893852 0.0618054 0.0598615 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3108.1294394388 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : TetraHydroFuran, Eps= 7.425700 Eps(inf)= 1.974025 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-44069.chk" B after Tr= 0.000001 0.000001 -0.000001 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= 41270043. Iteration 1 A*A^-1 deviation from unit magnitude is 3.89D-15 for 989. Iteration 1 A*A^-1 deviation from orthogonality is 3.27D-15 for 1309 824. Iteration 1 A^-1*A deviation from unit magnitude is 3.66D-15 for 989. Iteration 1 A^-1*A deviation from orthogonality is 3.33D-15 for 820 242. Error on total polarization charges = 0.00945 SCF Done: E(RM062X) = -1794.88001253 A.U. after 4 cycles NFock= 4 Conv=0.57D-08 -V/T= 2.0070 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000577 -0.000003260 -0.000001845 2 9 0.000000312 -0.000002425 -0.000000393 3 9 -0.000000126 0.000001265 0.000000070 4 8 -0.000000305 0.000001442 0.000000645 5 7 -0.000000257 -0.000001011 0.000002700 6 7 0.000000106 -0.000000368 -0.000001467 7 7 -0.000000021 0.000000264 0.000003676 8 7 -0.000000093 -0.000001241 0.000005208 9 7 -0.000000248 0.000002774 -0.000000417 10 6 0.000000054 0.000000004 0.000000098 11 6 0.000000105 -0.000000550 -0.000001641 12 6 0.000000097 -0.000001329 0.000001355 13 6 -0.000000053 0.000000392 0.000000146 14 6 0.000000020 0.000001017 -0.000002840 15 6 0.000000259 -0.000000924 -0.000001665 16 6 0.000000154 -0.000000909 -0.000000161 17 6 -0.000000348 0.000001936 0.000000336 18 6 0.000000224 -0.000001046 -0.000001468 19 6 0.000000115 -0.000000624 -0.000000147 20 6 -0.000000267 0.000002270 0.000000396 21 6 -0.000000044 -0.000002005 0.000003819 22 6 0.000000512 -0.000002753 -0.000001653 23 6 -0.000000211 0.000000968 0.000000007 24 6 0.000000139 -0.000000312 -0.000001233 25 6 -0.000000308 -0.000000119 0.000004997 26 6 0.000000247 -0.000001140 -0.000001478 27 6 -0.000000180 0.000001290 -0.000000771 28 6 0.000000162 -0.000000336 -0.000001302 29 6 -0.000000198 0.000002120 -0.000000459 30 6 -0.000000036 0.000001310 -0.000000883 31 6 -0.000000450 0.000002054 -0.000000454 32 1 0.000000338 -0.000001423 -0.000002095 33 1 0.000000058 -0.000001385 0.000001567 34 1 0.000000281 -0.000002596 0.000000902 35 1 -0.000000127 0.000002014 -0.000002373 36 1 -0.000000002 0.000001489 -0.000002809 37 1 0.000000167 0.000000688 -0.000004041 38 1 -0.000000303 0.000001568 0.000001777 39 1 -0.000000410 0.000002883 0.000000607 40 1 0.000000240 -0.000001616 -0.000000400 41 1 -0.000000516 0.000003464 0.000000590 42 1 0.000000218 -0.000003118 0.000003126 43 1 0.000000621 -0.000003728 -0.000001818 44 1 -0.000000493 0.000001016 0.000005950 45 1 0.000000441 -0.000002330 -0.000002062 46 1 -0.000000235 0.000001931 -0.000000454 47 1 0.000000238 -0.000000959 -0.000001583 48 1 -0.000000453 0.000003346 -0.000000059 ------------------------------------------------------------------- Cartesian Forces: Max 0.000005950 RMS 0.000001631 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000224 RMS 0.000000045 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 56 DE= -3.14D-11 DEPred=-1.84D-11 R= 1.71D+00 Trust test= 1.71D+00 RLast= 1.18D-04 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 0 0 -1 -1 0 -1 0 0 -1 -1 0 0 -1 0 -1 -1 ITU= 0 0 -1 0 0 -1 -1 -1 0 -1 0 0 -1 -1 0 -1 -1 0 0 0 ITU= 0 0 -1 0 0 0 0 0 -1 1 1 0 1 0 0 0 Eigenvalues --- 0.00114 0.00266 0.00361 0.00495 0.00565 Eigenvalues --- 0.00904 0.00927 0.01296 0.01465 0.01493 Eigenvalues --- 0.01568 0.01822 0.01935 0.02090 0.02102 Eigenvalues --- 0.02147 0.02153 0.02181 0.02187 0.02194 Eigenvalues --- 0.02199 0.02205 0.02215 0.02236 0.02239 Eigenvalues --- 0.02269 0.02274 0.02282 0.02306 0.02485 Eigenvalues --- 0.02503 0.02617 0.02805 0.02936 0.04049 Eigenvalues --- 0.04884 0.05158 0.05280 0.05617 0.05646 Eigenvalues --- 0.05720 0.05830 0.06518 0.06724 0.07073 Eigenvalues --- 0.07662 0.08416 0.08496 0.09247 0.12465 Eigenvalues --- 0.13800 0.14976 0.15468 0.15929 0.15984 Eigenvalues --- 0.16000 0.16001 0.16004 0.16005 0.16008 Eigenvalues --- 0.16012 0.16046 0.16099 0.16250 0.17281 Eigenvalues --- 0.17422 0.19747 0.20388 0.21367 0.22029 Eigenvalues --- 0.22498 0.22736 0.23198 0.23869 0.24086 Eigenvalues --- 0.24228 0.24399 0.24897 0.25000 0.25069 Eigenvalues --- 0.25356 0.25520 0.25976 0.26827 0.27570 Eigenvalues --- 0.28248 0.28985 0.29626 0.30600 0.31516 Eigenvalues --- 0.32601 0.33590 0.33848 0.34114 0.34461 Eigenvalues --- 0.34566 0.34572 0.34668 0.34913 0.35097 Eigenvalues --- 0.35451 0.35476 0.35523 0.35588 0.35632 Eigenvalues --- 0.35656 0.35726 0.35923 0.36092 0.36311 Eigenvalues --- 0.37126 0.39264 0.40519 0.42035 0.42396 Eigenvalues --- 0.42936 0.43442 0.44336 0.45967 0.46277 Eigenvalues --- 0.46555 0.46894 0.47333 0.47497 0.47698 Eigenvalues --- 0.48073 0.48704 0.49602 0.50293 0.52410 Eigenvalues --- 0.52856 0.53290 0.54849 0.56606 0.60571 Eigenvalues --- 0.63698 0.65398 1.28992 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 56 55 54 53 52 51 50 49 48 47 RFO step: Lambda=-3.15377335D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. 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: 0.50084 0.49916 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00001713 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29779 0.00000 0.00000 0.00000 0.00000 3.29779 R2 3.24217 0.00000 0.00000 -0.00000 -0.00000 3.24217 R3 2.55464 0.00000 -0.00000 0.00000 0.00000 2.55464 R4 2.53213 -0.00000 -0.00000 0.00000 -0.00000 2.53213 R5 2.65871 -0.00000 -0.00000 -0.00000 -0.00000 2.65871 R6 1.83934 0.00000 0.00000 -0.00000 0.00000 1.83934 R7 2.54915 -0.00000 -0.00000 -0.00000 -0.00000 2.54915 R8 2.74124 -0.00000 -0.00000 0.00000 0.00000 2.74124 R9 2.53557 0.00000 0.00000 -0.00000 -0.00000 2.53557 R10 2.44885 0.00000 0.00000 -0.00000 -0.00000 2.44885 R11 2.60878 0.00000 -0.00000 0.00000 0.00000 2.60878 R12 2.49833 -0.00000 0.00000 -0.00000 -0.00000 2.49833 R13 2.49887 -0.00000 0.00000 -0.00000 -0.00000 2.49887 R14 2.56132 0.00000 -0.00000 0.00000 0.00000 2.56132 R15 2.18818 0.00000 0.00000 -0.00000 0.00000 2.18818 R16 2.93982 0.00000 0.00000 0.00000 0.00000 2.93982 R17 2.92475 0.00000 0.00000 -0.00000 -0.00000 2.92475 R18 2.89469 0.00000 0.00000 -0.00000 -0.00000 2.89469 R19 2.89268 -0.00000 -0.00000 -0.00000 -0.00000 2.89268 R20 2.84854 0.00000 0.00000 -0.00000 0.00000 2.84854 R21 2.06949 -0.00000 -0.00000 0.00000 -0.00000 2.06949 R22 2.06506 -0.00000 0.00000 -0.00000 -0.00000 2.06506 R23 2.05967 0.00000 -0.00000 0.00000 0.00000 2.05967 R24 2.63332 0.00000 0.00000 -0.00000 -0.00000 2.63332 R25 2.63704 0.00000 -0.00000 0.00000 0.00000 2.63704 R26 2.06065 -0.00000 -0.00000 0.00000 -0.00000 2.06065 R27 2.06429 -0.00000 -0.00000 0.00000 -0.00000 2.06429 R28 2.06364 -0.00000 -0.00000 0.00000 -0.00000 2.06364 R29 2.61506 0.00000 -0.00000 0.00000 0.00000 2.61506 R30 2.63055 -0.00000 -0.00000 -0.00000 -0.00000 2.63055 R31 2.04781 0.00000 0.00000 -0.00000 0.00000 2.04781 R32 2.58571 0.00000 0.00000 -0.00000 0.00000 2.58571 R33 2.78745 0.00000 0.00000 -0.00000 0.00000 2.78745 R34 2.62053 0.00000 0.00000 -0.00000 -0.00000 2.62053 R35 2.04592 0.00000 0.00000 -0.00000 0.00000 2.04592 R36 2.61807 -0.00000 -0.00000 0.00000 0.00000 2.61807 R37 2.04693 -0.00000 -0.00000 0.00000 -0.00000 2.04693 R38 2.04313 -0.00000 -0.00000 0.00000 -0.00000 2.04313 R39 2.04066 -0.00000 -0.00000 0.00000 -0.00000 2.04066 R40 2.64784 0.00000 0.00000 -0.00000 0.00000 2.64784 R41 2.64696 0.00000 -0.00000 0.00000 0.00000 2.64696 R42 2.04176 -0.00000 -0.00000 0.00000 -0.00000 2.04176 R43 2.61873 0.00000 -0.00000 0.00000 -0.00000 2.61873 R44 2.04957 -0.00000 -0.00000 0.00000 -0.00000 2.04957 R45 2.62070 0.00000 0.00000 -0.00000 0.00000 2.62070 R46 2.04771 -0.00000 -0.00000 0.00000 -0.00000 2.04771 R47 2.64579 0.00000 0.00000 -0.00000 0.00000 2.64579 R48 2.04869 -0.00000 -0.00000 0.00000 -0.00000 2.04869 R49 2.64388 -0.00000 -0.00000 -0.00000 -0.00000 2.64388 R50 2.04886 -0.00000 -0.00000 -0.00000 -0.00000 2.04886 R51 2.71763 -0.00000 -0.00000 0.00000 -0.00000 2.71763 A1 1.56070 0.00000 0.00000 -0.00000 -0.00000 1.56070 A2 1.87626 0.00000 -0.00000 0.00000 -0.00000 1.87626 A3 2.09755 -0.00000 -0.00000 -0.00000 -0.00000 2.09755 A4 1.91305 0.00000 0.00000 -0.00000 0.00000 1.91305 A5 2.26402 -0.00000 0.00000 0.00000 0.00000 2.26402 A6 1.95065 0.00000 0.00000 0.00000 0.00000 1.95065 A7 1.79294 -0.00000 -0.00000 0.00000 -0.00000 1.79294 A8 1.79177 -0.00000 -0.00000 0.00000 0.00000 1.79177 A9 1.87158 0.00000 0.00000 -0.00000 0.00000 1.87158 A10 1.90138 -0.00000 -0.00000 0.00000 -0.00000 1.90138 A11 1.92961 -0.00000 -0.00000 0.00000 0.00000 1.92961 A12 1.92125 -0.00000 0.00000 -0.00000 -0.00000 1.92125 A13 1.91053 0.00000 -0.00000 0.00000 -0.00000 1.91053 A14 1.92867 0.00000 0.00000 -0.00000 0.00000 1.92867 A15 1.94042 0.00000 -0.00000 0.00000 0.00000 1.94042 A16 1.94841 -0.00000 0.00000 -0.00000 0.00000 1.94841 A17 1.85779 -0.00000 -0.00000 0.00000 -0.00000 1.85779 A18 1.92060 0.00000 -0.00000 -0.00000 -0.00000 1.92060 A19 1.91218 -0.00000 0.00000 0.00000 0.00000 1.91218 A20 1.88230 0.00000 -0.00000 0.00000 0.00000 1.88230 A21 1.92779 0.00000 0.00000 -0.00000 0.00000 1.92779 A22 1.89952 -0.00000 -0.00000 0.00000 -0.00000 1.89952 A23 1.87792 -0.00000 0.00000 -0.00000 -0.00000 1.87792 A24 1.89321 -0.00000 -0.00000 0.00000 0.00000 1.89321 A25 1.95321 -0.00000 0.00000 -0.00000 -0.00000 1.95321 A26 1.91160 0.00000 -0.00000 0.00000 -0.00000 1.91160 A27 2.13273 0.00000 0.00000 -0.00000 0.00000 2.13273 A28 2.11511 -0.00000 -0.00000 0.00000 -0.00000 2.11511 A29 2.03535 -0.00000 0.00000 -0.00000 -0.00000 2.03535 A30 1.91670 -0.00000 -0.00000 0.00000 -0.00000 1.91670 A31 1.92914 -0.00000 -0.00000 0.00000 0.00000 1.92914 A32 1.91892 -0.00000 -0.00000 0.00000 -0.00000 1.91892 A33 1.90342 0.00000 0.00000 -0.00000 0.00000 1.90342 A34 1.89931 0.00000 0.00000 -0.00000 -0.00000 1.89931 A35 1.89591 0.00000 0.00000 -0.00000 0.00000 1.89591 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D115 3.14000 -0.00000 -0.00000 0.00000 -0.00000 3.14000 D116 0.00003 -0.00000 -0.00000 0.00000 -0.00000 0.00003 D117 -0.00112 0.00000 0.00000 0.00000 0.00000 -0.00112 D118 -3.13950 0.00000 -0.00000 0.00000 -0.00000 -3.13950 D119 3.13381 0.00000 0.00000 0.00000 0.00000 3.13381 D120 -0.00457 0.00000 0.00000 0.00000 0.00000 -0.00457 D121 0.00277 0.00000 -0.00000 0.00000 -0.00000 0.00277 D122 3.14114 0.00000 0.00000 0.00000 0.00000 3.14114 D123 -3.14044 0.00000 -0.00000 0.00000 -0.00000 -3.14044 D124 -0.00206 0.00000 0.00000 0.00000 0.00000 -0.00206 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000112 0.000006 NO RMS Displacement 0.000017 0.000004 NO Predicted change in Energy=-1.113666D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.754064 -1.556150 2.612422 2 9 0 -3.553501 -0.916327 1.743563 3 9 0 -6.941335 -0.984601 -1.483187 4 8 0 -0.784393 0.301713 -1.226869 5 7 0 -2.197479 2.004083 0.781237 6 7 0 1.567658 -1.039564 0.239325 7 7 0 -1.989668 2.741075 -0.329317 8 7 0 -3.821816 3.467807 0.764231 9 7 0 8.692220 0.789774 -1.727335 10 6 0 -1.505908 -0.181831 -0.120050 11 6 0 -0.868393 -1.541084 0.287587 12 6 0 -1.382554 0.832740 1.042206 13 6 0 -2.976641 -0.398234 -0.489567 14 6 0 -0.781961 -2.492225 -0.908669 15 6 0 0.496943 -1.353663 0.898270 16 6 0 -3.934258 -0.760064 0.455882 17 6 0 -3.422260 -0.242385 -1.802748 18 6 0 2.666617 -0.934879 1.068262 19 6 0 -5.270398 -0.963016 0.158344 20 6 0 -4.754776 -0.437295 -2.155103 21 6 0 -3.298949 2.439993 1.411377 22 6 0 2.412611 -1.177115 2.390776 23 6 0 -5.654069 -0.794282 -1.163525 24 6 0 3.971122 -0.574312 0.481712 25 6 0 -2.987410 3.607764 -0.294665 26 6 0 5.155680 -0.667591 1.224289 27 6 0 4.030146 -0.128904 -0.844985 28 6 0 6.372305 -0.315616 0.661886 29 6 0 5.242510 0.224063 -1.418428 30 6 0 6.417061 0.132551 -0.663786 31 6 0 7.677354 0.496622 -1.253081 32 1 0 -1.521971 -1.972916 1.052871 33 1 0 -0.337310 1.141084 1.123196 34 1 0 -1.711336 0.407153 1.990217 35 1 0 -0.120403 -2.072915 -1.667348 36 1 0 -1.770853 -2.649570 -1.345262 37 1 0 -0.384169 -3.457677 -0.588986 38 1 0 -1.022318 1.238104 -1.344971 39 1 0 -2.696929 0.030395 -2.560240 40 1 0 -5.980194 -1.239417 0.927717 41 1 0 -5.097962 -0.317302 -3.175459 42 1 0 -3.666338 1.987466 2.321977 43 1 0 3.091407 -1.146316 3.230068 44 1 0 -3.109544 4.364491 -1.056125 45 1 0 5.133579 -1.029346 2.246526 46 1 0 3.112437 -0.061570 -1.417239 47 1 0 7.287270 -0.390927 1.238495 48 1 0 5.285711 0.571031 -2.444713 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.440654 0.000000 3 F 8.736124 4.679102 0.000000 4 O 4.534166 4.239699 6.295097 0.000000 5 N 4.973943 3.360604 6.046819 2.987870 0.000000 6 N 2.561325 5.338931 8.681764 3.079105 4.871726 7 N 5.886258 4.485420 6.303260 2.865096 1.348952 8 N 7.042346 4.500191 5.882706 4.818150 2.186606 9 N 9.346184 12.841946 15.735821 9.502360 11.240686 10 C 3.802976 2.864468 5.660959 1.406927 2.463495 11 C 2.835040 3.117690 6.350271 2.386741 3.818163 12 C 3.568965 2.874743 6.370274 2.405928 1.450604 13 C 4.988112 2.363907 4.129154 2.416504 2.827218 14 C 3.953946 4.147194 6.367173 2.812000 5.007620 15 C 1.745116 4.160755 7.818921 2.983003 4.306747 16 C 5.221569 1.351857 3.585097 3.725677 3.280665 17 C 6.217828 3.612166 3.610664 2.754273 3.636438 18 C 2.535402 6.256696 9.941082 4.325072 5.690282 19 C 6.532110 2.337271 2.342461 4.862366 4.316770 20 C 7.370783 4.107569 2.352033 4.143874 4.595887 21 C 5.817094 3.382311 5.776965 4.225586 1.341764 22 C 1.715684 6.006778 10.126251 5.049270 5.827827 23 C 7.476790 3.588654 1.339948 4.991889 4.853963 24 C 3.981632 7.637355 11.095535 5.128508 6.692494 25 C 7.008266 4.994219 6.175429 4.080718 2.086468 26 C 4.700071 8.728193 12.400351 6.498630 7.836012 27 C 4.972263 8.051851 11.023290 4.848819 6.780674 28 C 6.075207 10.002624 13.501922 7.427436 8.878989 29 C 6.289917 9.416395 12.243821 6.030447 7.959927 30 C 6.756833 10.310557 13.430049 7.225415 8.933142 31 C 8.190721 11.709329 14.695341 8.464032 10.194273 32 H 2.790381 2.391767 6.064476 3.303812 4.043096 33 H 3.268633 3.868033 7.411134 2.535198 2.078926 34 H 3.212459 2.281668 6.430740 3.349624 2.061105 35 H 4.398655 4.975758 6.909664 2.504747 5.189578 36 H 4.820170 3.965199 5.433694 3.114031 5.134247 37 H 3.893635 4.684433 7.064852 3.834069 5.915778 38 H 5.159878 4.537345 6.324103 0.973337 2.547250 39 H 6.417391 4.489178 4.495025 2.347187 3.912846 40 H 6.949013 2.580471 2.607907 5.832124 4.985046 41 H 8.323492 5.190468 2.589806 4.773580 5.427437 42 H 5.672877 2.962990 5.834215 4.872544 2.128780 43 H 2.452065 6.813032 11.085885 6.081357 6.625263 44 H 7.964904 5.993529 6.593769 4.684191 3.127185 45 H 4.426234 8.702362 12.637892 6.989891 8.068034 46 H 4.902434 7.426709 10.096271 3.918354 6.106998 47 H 6.777034 10.865241 14.498731 8.468147 9.793142 48 H 7.115850 9.893713 12.363057 6.196921 8.273966 6 7 8 9 10 6 N 0.000000 7 N 5.222179 0.000000 8 N 7.045448 2.254052 0.000000 9 N 7.614040 10.948276 13.037670 0.000000 10 C 3.211178 2.970049 4.411943 10.369628 0.000000 11 C 2.487609 4.469308 5.834286 10.044806 1.555688 12 C 3.585232 2.427222 3.601506 10.448601 1.547711 13 C 4.646852 3.294701 4.151217 11.794309 1.531806 14 C 2.991459 5.402003 6.896470 10.059912 2.546359 15 C 1.295877 4.945411 6.474274 8.868522 2.534083 16 C 5.513265 4.081169 4.240592 12.907221 2.561823 17 C 5.450214 3.622754 4.529299 12.158604 2.550989 18 C 1.380509 6.094822 7.847027 6.862774 4.403309 19 C 6.838964 4.972051 4.700817 14.197984 3.854756 20 C 6.787428 4.591443 4.964146 13.509640 3.842115 21 C 6.096301 2.198837 1.322343 12.504513 3.526220 22 C 2.315515 6.490854 7.942860 7.762795 4.759163 23 C 7.360808 5.159697 5.023823 14.444484 4.321016 24 C 2.460051 6.868812 8.783418 5.387892 5.523949 25 C 6.529276 1.322059 1.355390 12.099891 4.072636 26 C 3.739307 8.067756 9.894877 4.831471 6.813219 27 C 2.840577 6.688860 8.785169 4.832954 5.583567 28 C 4.877221 8.958149 10.874045 3.508884 7.918052 29 C 4.224860 7.734722 9.871569 3.509408 6.884161 30 C 5.070126 8.808483 10.862678 2.596040 7.947825 31 C 6.474220 9.967057 12.046924 1.157933 9.277734 32 H 3.328485 4.934663 5.913888 10.940370 2.141026 33 H 3.027434 2.720304 4.205268 9.475302 2.159024 34 H 3.988786 3.302257 3.914687 11.054436 2.200530 35 H 2.748230 5.334695 7.093140 9.266116 2.808906 36 H 4.030967 5.489907 6.788130 11.020479 2.767865 37 H 3.216053 6.408555 7.849264 10.085510 3.494191 38 H 3.795489 2.055782 4.154214 9.732392 1.936621 39 H 5.212396 3.581204 4.912564 11.444784 2.723619 40 H 7.581813 5.774837 5.181051 15.048144 4.715458 41 H 7.524155 5.207272 5.610415 13.910133 4.717704 42 H 6.394925 3.226222 2.154566 13.060067 3.916223 43 H 3.358237 7.321090 8.669668 7.726149 5.769647 44 H 7.263485 2.101868 2.150597 12.349524 4.910898 45 H 4.092035 8.461187 10.130186 5.636018 7.099419 46 H 2.467188 5.921982 8.080790 5.652868 4.798570 47 H 5.842348 9.916101 11.769730 3.487705 8.899963 48 H 4.860246 7.881315 10.081452 3.488092 7.217821 11 12 13 14 15 11 C 0.000000 12 C 2.543394 0.000000 13 C 2.520869 2.530363 0.000000 14 C 1.530741 3.901541 3.062199 0.000000 15 C 1.507383 2.886796 3.860663 2.489367 0.000000 16 C 3.168255 3.064636 1.393493 3.846993 4.492617 17 C 3.546598 3.661974 1.395461 3.582225 4.887800 18 C 3.670590 4.418251 5.878875 4.269224 2.216250 19 C 4.441680 4.372789 2.449508 4.860357 5.827720 20 C 4.721128 4.817432 2.436658 4.643230 6.143563 21 C 4.797862 2.528264 3.431181 6.003717 5.391095 22 C 3.914188 4.501271 6.160119 4.777148 2.434857 23 C 5.056296 5.075262 2.789211 5.165791 6.511440 24 C 4.938951 5.563794 7.017535 5.310683 3.584805 25 C 5.598204 3.473261 4.010750 6.515433 6.178962 26 C 6.158722 6.710637 8.315317 6.567677 4.720256 27 C 5.222323 5.812363 7.020963 5.361503 4.125833 28 C 7.353202 7.848643 9.419949 7.641190 5.971038 29 C 6.585543 7.093426 8.294847 6.628147 5.511508 30 C 7.535517 8.014654 9.410299 7.666508 6.300528 31 C 8.919400 9.352179 10.718737 8.978409 7.720762 32 H 1.095127 2.809139 2.640985 2.159847 2.117401 33 H 2.859076 1.092781 3.454934 4.186541 2.640139 34 H 2.721236 1.089930 2.898098 4.204007 3.028088 35 H 2.159654 4.168638 3.514231 1.090446 2.735111 36 H 2.170109 4.239961 2.693446 1.092373 3.443212 37 H 2.162448 4.697365 4.011357 1.092032 2.723079 38 H 3.226891 2.448000 2.688623 3.763441 3.749338 39 H 3.731382 3.917775 2.132991 3.571890 4.906906 40 H 5.160550 5.044327 3.426020 5.653624 6.478211 41 H 5.601749 5.737208 3.423532 5.338211 6.998019 42 H 4.941448 2.861272 3.751270 6.230918 5.524763 43 H 4.949147 5.359080 7.156571 5.826114 3.494499 44 H 6.457874 4.456315 4.798145 7.242509 7.037307 45 H 6.334271 6.883149 8.582550 6.862134 4.839563 46 H 4.576287 5.201308 6.168532 4.618774 3.724499 47 H 8.291075 8.757953 10.408367 8.610358 6.866670 48 H 7.056875 7.529466 8.545673 6.968473 6.149169 16 17 18 19 20 16 C 0.000000 17 C 2.373087 0.000000 18 C 6.631524 6.767323 0.000000 19 C 1.383832 2.789410 7.989052 0.000000 20 C 2.755843 1.392028 8.106462 2.427815 0.000000 21 C 3.399552 4.188192 6.862613 4.127611 4.808118 22 C 6.648345 7.246039 1.368299 8.003638 8.519611 23 C 2.362499 2.386245 8.615942 1.386727 1.385422 24 C 7.907604 7.745388 1.475053 9.255342 9.116625 25 C 4.531861 4.157769 7.379782 5.129257 4.790335 26 C 9.122826 9.106306 2.508231 10.484590 10.473321 27 C 8.094587 7.514555 2.483811 9.391620 8.887427 28 C 10.318197 10.100162 3.778988 11.671556 11.478769 29 C 9.417782 8.685823 3.763243 10.696571 10.046184 30 C 10.449891 9.912117 4.266759 11.767450 11.285331 31 C 11.803784 11.137759 5.704849 13.105989 12.499747 32 H 2.765237 3.841927 4.315324 3.983816 4.806273 33 H 4.122827 4.471246 3.651878 5.449177 5.722982 34 H 2.942442 4.211382 4.670923 4.230845 5.211458 35 H 4.558198 3.777755 4.067698 5.575615 4.938681 36 H 3.390379 2.954823 5.334454 4.165587 3.801815 37 H 4.579519 4.587082 4.291652 5.536883 5.538739 38 H 3.964232 2.856768 4.914650 5.015084 4.170673 39 H 3.354519 1.083656 6.547167 3.873024 2.148861 40 H 2.153663 3.872020 8.653314 1.082655 3.413037 41 H 3.838864 2.167470 8.870133 3.400136 1.083191 42 H 3.332119 4.695227 7.086482 3.994954 5.206573 43 H 7.563416 8.280953 2.213269 8.910044 9.542817 44 H 5.406235 4.677450 8.121599 5.875930 5.193427 45 H 9.246868 9.498332 2.735531 10.611675 10.839945 46 H 7.324779 6.548556 2.671916 8.577121 7.910667 47 H 11.254840 11.133969 4.655674 12.617014 12.511176 48 H 9.756694 8.769408 4.633401 10.980011 10.095145 21 22 23 24 25 21 C 0.000000 22 C 6.831150 0.000000 23 C 4.757861 8.823318 0.000000 24 C 7.924913 2.537096 9.767266 0.000000 25 C 2.090772 7.698499 5.219577 8.155593 0.000000 26 C 9.009596 3.024026 11.071060 1.401177 9.321791 27 C 8.087399 3.766340 9.712271 1.400713 7.969418 28 C 10.084060 4.405726 12.173533 2.421789 10.193731 29 C 9.266859 4.947896 10.947029 2.421645 8.969050 30 C 10.199581 5.203961 12.116969 2.791853 10.032818 31 C 11.461031 6.617901 13.394076 4.229960 11.150558 32 H 4.770739 4.231338 4.834856 5.697051 5.925146 33 H 3.246770 3.813512 6.102676 4.681525 3.888170 34 H 2.643485 4.435909 5.189863 5.960636 4.134364 35 H 6.320446 4.866928 5.701772 4.858482 6.509539 36 H 5.986467 5.798920 4.307492 6.372975 6.460494 37 H 6.876039 4.679949 5.932589 5.331861 7.535512 38 H 3.771610 5.620305 5.061287 5.617479 3.252693 39 H 4.684265 7.216512 3.372771 7.354050 4.244382 40 H 4.578325 8.519601 2.162821 9.983485 5.826331 41 H 5.646078 9.387809 2.141178 9.782088 5.306556 42 H 1.081178 6.853680 4.882409 8.263177 3.151686 43 H 7.550225 1.079872 9.793413 2.941861 8.483928 44 H 3.134985 8.548960 5.753180 8.768840 1.080451 45 H 9.156490 2.728793 11.316229 2.161696 9.690764 46 H 7.440750 4.029290 8.800731 2.146219 7.206408 47 H 10.959563 5.070320 13.168548 3.406345 11.131449 48 H 9.594729 5.890049 11.098842 3.406452 9.071327 26 27 28 29 30 26 C 0.000000 27 C 2.416383 0.000000 28 C 1.385770 2.791278 0.000000 29 C 2.790437 1.386813 2.428044 0.000000 30 C 2.407517 2.408020 1.400094 1.399081 0.000000 31 C 3.721773 3.722895 2.455602 2.455624 1.438107 32 H 6.806194 6.150466 8.075834 7.529425 8.390956 33 H 5.783983 4.955933 6.881403 6.199611 7.059177 34 H 6.992683 6.425756 8.223874 7.746506 8.555114 35 H 6.178475 4.656449 7.118194 5.839427 6.972063 36 H 7.649032 6.344732 8.705573 7.579604 8.674477 37 H 6.462389 5.534658 7.555605 6.775154 7.691038 38 H 6.957041 5.257955 7.818054 6.346791 7.551863 39 H 8.744902 6.944135 9.630826 8.023462 9.309769 40 H 11.154489 10.226564 12.389846 11.558342 12.574065 41 H 11.163228 9.422789 12.095133 10.502648 11.794348 42 H 9.278052 8.587464 10.432375 9.821803 10.678504 43 H 2.917798 4.303767 4.248518 5.302235 5.278028 44 H 9.941632 8.438622 10.712629 9.329052 10.431656 45 H 1.084585 3.403792 2.134230 3.874893 3.386333 46 H 3.394079 1.083604 3.874795 2.149139 3.394984 47 H 2.149517 3.875359 1.084118 3.408592 2.156379 48 H 3.874618 2.150693 3.408487 1.084211 2.154975 31 32 33 34 35 31 C 0.000000 32 H 9.800184 0.000000 33 H 8.384322 3.332471 0.000000 34 H 9.933502 2.564996 1.782786 0.000000 35 H 8.220654 3.061696 4.261921 4.696763 0.000000 36 H 9.958696 2.504166 4.745249 4.524657 1.777711 37 H 9.003646 2.488936 4.907379 4.832243 1.774824 38 H 8.731697 4.038558 2.563297 3.505524 3.446770 39 H 10.466698 4.295155 4.513217 4.671189 3.443785 40 H 13.939093 4.519894 6.127572 4.697154 6.462680 41 H 12.944756 5.779927 6.577927 6.219187 5.489324 42 H 11.986784 4.679057 3.638113 2.535644 6.706345 43 H 6.620330 5.167853 4.628954 5.197772 5.929502 44 H 11.461080 6.865201 4.777559 5.186107 7.123816 45 H 4.587659 6.827260 5.991933 6.998719 6.634137 46 H 4.601846 5.588598 4.449825 5.924461 3.815668 47 H 2.673548 8.952087 7.777826 9.065149 8.133058 48 H 2.673103 8.065314 6.683808 8.285778 6.068015 36 37 38 39 40 36 H 0.000000 37 H 1.774227 0.000000 38 H 3.959080 4.798865 0.000000 39 H 3.084801 4.626159 2.395780 0.000000 40 H 4.987336 6.207782 5.990305 4.955613 0.000000 41 H 4.456316 6.226688 4.730840 2.502868 4.297054 42 H 6.208350 6.992562 4.582454 5.348451 4.208404 43 H 6.843610 5.657490 6.598422 8.271466 9.359671 44 H 7.146520 8.296517 3.770177 4.606192 6.601518 45 H 7.949670 6.662016 7.478987 9.249049 11.193718 46 H 5.527156 4.944270 4.334810 5.921456 9.463725 47 H 9.686427 8.461420 8.853095 10.690750 13.298200 48 H 7.834293 7.198732 6.437829 8.001760 11.898387 41 42 43 44 45 41 H 0.000000 42 H 6.130522 0.000000 43 H 10.429948 7.504156 0.000000 44 H 5.510405 4.167953 9.337678 0.000000 45 H 11.601265 9.302977 2.269691 10.389901 0.000000 46 H 8.400441 8.008251 4.772272 7.644178 4.294738 47 H 13.148475 11.261093 4.705554 11.660747 2.462132 48 H 10.447191 10.240449 6.321976 9.316588 4.959040 46 47 48 46 H 0.000000 47 H 4.958894 0.000000 48 H 2.485760 4.300887 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2893850 0.0618054 0.0598615 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3108.1291152576 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : TetraHydroFuran, Eps= 7.425700 Eps(inf)= 1.974025 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-44069.chk" B after Tr= -0.000000 -0.000001 -0.000000 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= 41270043. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 2942. Iteration 1 A*A^-1 deviation from orthogonality is 1.92D-15 for 2525 2087. Iteration 1 A^-1*A deviation from unit magnitude is 3.89D-15 for 232. Iteration 1 A^-1*A deviation from orthogonality is 1.83D-15 for 1671 826. Error on total polarization charges = 0.00945 SCF Done: E(RM062X) = -1794.88001253 A.U. after 3 cycles NFock= 3 Conv=0.59D-08 -V/T= 2.0070 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000535 -0.000003153 -0.000001924 2 9 0.000000320 -0.000002411 -0.000000457 3 9 -0.000000183 0.000001258 0.000000059 4 8 -0.000000285 0.000001419 0.000000596 5 7 -0.000000026 -0.000001142 0.000002830 6 7 0.000000195 -0.000000245 -0.000001454 7 7 -0.000000177 0.000000187 0.000003827 8 7 -0.000000200 -0.000001215 0.000004891 9 7 -0.000000224 0.000002792 -0.000000423 10 6 0.000000012 -0.000000025 0.000000214 11 6 0.000000143 -0.000000493 -0.000001611 12 6 0.000000053 -0.000001323 0.000001359 13 6 -0.000000085 0.000000360 0.000000092 14 6 0.000000017 0.000001021 -0.000002828 15 6 0.000000168 -0.000001060 -0.000001568 16 6 0.000000145 -0.000000897 -0.000000125 17 6 -0.000000262 0.000001936 0.000000420 18 6 0.000000234 -0.000001101 -0.000001440 19 6 0.000000135 -0.000000613 -0.000000168 20 6 -0.000000334 0.000002253 0.000000375 21 6 0.000000127 -0.000002041 0.000003691 22 6 0.000000529 -0.000002757 -0.000001733 23 6 -0.000000134 0.000000968 0.000000075 24 6 0.000000055 -0.000000312 -0.000001277 25 6 -0.000000394 0.000000124 0.000005110 26 6 0.000000302 -0.000001162 -0.000001529 27 6 -0.000000136 0.000001347 -0.000000735 28 6 0.000000218 -0.000000310 -0.000001510 29 6 -0.000000109 0.000002153 -0.000000370 30 6 0.000000045 0.000001323 -0.000000855 31 6 -0.000000680 0.000001973 -0.000000361 32 1 0.000000349 -0.000001425 -0.000002096 33 1 0.000000068 -0.000001406 0.000001564 34 1 0.000000302 -0.000002585 0.000000877 35 1 -0.000000116 0.000002014 -0.000002400 36 1 -0.000000018 0.000001489 -0.000002824 37 1 0.000000168 0.000000675 -0.000004043 38 1 -0.000000292 0.000001564 0.000001788 39 1 -0.000000421 0.000002884 0.000000594 40 1 0.000000244 -0.000001612 -0.000000410 41 1 -0.000000517 0.000003468 0.000000567 42 1 0.000000203 -0.000003141 0.000003169 43 1 0.000000624 -0.000003729 -0.000001817 44 1 -0.000000499 0.000001010 0.000005959 45 1 0.000000437 -0.000002420 -0.000002021 46 1 -0.000000248 0.000001986 -0.000000450 47 1 0.000000193 -0.000001023 -0.000001602 48 1 -0.000000482 0.000003397 -0.000000026 ------------------------------------------------------------------- Cartesian Forces: Max 0.000005959 RMS 0.000001634 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000342 RMS 0.000000068 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 57 DE= -3.23D-11 DEPred=-1.11D-11 R= 2.90D+00 Trust test= 2.90D+00 RLast= 5.84D-05 DXMaxT set to 5.00D-02 ITU= 0 0 -1 0 -1 0 0 -1 -1 0 -1 0 0 -1 -1 0 0 -1 0 -1 ITU= -1 0 0 -1 0 0 -1 -1 -1 0 -1 0 0 -1 -1 0 -1 -1 0 0 ITU= 0 0 0 -1 0 0 0 0 0 -1 1 1 0 1 0 0 0 Eigenvalues --- 0.00223 0.00243 0.00326 0.00492 0.00566 Eigenvalues --- 0.00906 0.00927 0.01283 0.01445 0.01494 Eigenvalues --- 0.01570 0.01821 0.01931 0.02089 0.02101 Eigenvalues --- 0.02146 0.02152 0.02179 0.02187 0.02194 Eigenvalues --- 0.02199 0.02205 0.02215 0.02234 0.02238 Eigenvalues --- 0.02268 0.02274 0.02282 0.02304 0.02475 Eigenvalues --- 0.02503 0.02631 0.02803 0.02938 0.04049 Eigenvalues --- 0.04884 0.05154 0.05281 0.05614 0.05645 Eigenvalues --- 0.05720 0.05841 0.06406 0.06549 0.07044 Eigenvalues --- 0.07653 0.08410 0.08501 0.09241 0.12445 Eigenvalues --- 0.13697 0.14876 0.15423 0.15926 0.15982 Eigenvalues --- 0.16000 0.16001 0.16004 0.16005 0.16008 Eigenvalues --- 0.16012 0.16045 0.16099 0.16238 0.17275 Eigenvalues --- 0.17393 0.19648 0.20414 0.21301 0.22026 Eigenvalues --- 0.22488 0.22739 0.23174 0.23852 0.24070 Eigenvalues --- 0.24217 0.24352 0.24894 0.24999 0.25045 Eigenvalues --- 0.25347 0.25485 0.25979 0.26759 0.27565 Eigenvalues --- 0.28170 0.28928 0.29632 0.30585 0.31523 Eigenvalues --- 0.32583 0.33527 0.33838 0.34108 0.34430 Eigenvalues --- 0.34563 0.34572 0.34656 0.34907 0.35092 Eigenvalues --- 0.35450 0.35475 0.35519 0.35586 0.35629 Eigenvalues --- 0.35654 0.35721 0.35924 0.36092 0.36301 Eigenvalues --- 0.37108 0.39184 0.40469 0.42015 0.42398 Eigenvalues --- 0.42919 0.43408 0.44288 0.45967 0.46296 Eigenvalues --- 0.46507 0.46884 0.47342 0.47481 0.47681 Eigenvalues --- 0.48024 0.48576 0.49601 0.50247 0.52389 Eigenvalues --- 0.52852 0.53249 0.54824 0.56601 0.60506 Eigenvalues --- 0.63619 0.65322 1.28992 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 57 56 55 54 53 52 51 50 49 48 RFO step: Lambda=-1.02893343D-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= 2.22787393D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00006098 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29779 0.00000 0.00000 -0.00000 -0.00000 3.29779 R2 3.24217 0.00000 0.00000 0.00000 0.00000 3.24217 R3 2.55464 -0.00000 0.00000 -0.00000 -0.00000 2.55464 R4 2.53213 0.00000 0.00000 -0.00000 -0.00000 2.53213 R5 2.65871 0.00000 0.00000 0.00000 0.00000 2.65871 R6 1.83934 0.00000 0.00000 -0.00000 -0.00000 1.83934 R7 2.54915 -0.00000 0.00000 0.00000 0.00000 2.54915 R8 2.74124 -0.00000 0.00000 -0.00000 -0.00000 2.74124 R9 2.53557 0.00000 0.00000 0.00000 0.00000 2.53557 R10 2.44885 0.00000 0.00000 0.00000 0.00000 2.44885 R11 2.60878 -0.00000 0.00000 -0.00000 -0.00000 2.60878 R12 2.49833 0.00000 0.00000 0.00000 0.00000 2.49833 R13 2.49887 0.00000 0.00000 0.00000 0.00000 2.49887 R14 2.56132 -0.00000 0.00000 -0.00000 -0.00000 2.56132 R15 2.18818 0.00000 0.00000 0.00000 0.00000 2.18818 R16 2.93982 0.00000 0.00000 0.00000 0.00000 2.93982 R17 2.92475 -0.00000 0.00000 0.00000 0.00000 2.92475 R18 2.89469 -0.00000 0.00000 0.00000 0.00000 2.89469 R19 2.89268 -0.00000 0.00000 0.00000 0.00000 2.89268 R20 2.84854 0.00000 0.00000 0.00000 0.00000 2.84854 R21 2.06949 -0.00000 0.00000 -0.00000 -0.00000 2.06949 R22 2.06506 -0.00000 0.00000 -0.00000 -0.00000 2.06506 R23 2.05967 -0.00000 0.00000 -0.00000 -0.00000 2.05967 R24 2.63332 0.00000 0.00000 0.00000 0.00000 2.63332 R25 2.63704 -0.00000 0.00000 -0.00000 -0.00000 2.63704 R26 2.06065 0.00000 0.00000 -0.00000 -0.00000 2.06065 R27 2.06429 -0.00000 0.00000 -0.00000 -0.00000 2.06428 R28 2.06364 0.00000 0.00000 -0.00000 -0.00000 2.06364 R29 2.61506 -0.00000 0.00000 -0.00000 -0.00000 2.61506 R30 2.63055 0.00000 0.00000 0.00000 0.00000 2.63055 R31 2.04781 0.00000 0.00000 -0.00000 -0.00000 2.04781 R32 2.58571 -0.00000 0.00000 -0.00000 -0.00000 2.58571 R33 2.78745 -0.00000 0.00000 -0.00000 -0.00000 2.78745 R34 2.62053 0.00000 0.00000 0.00000 0.00000 2.62054 R35 2.04592 0.00000 0.00000 0.00000 0.00000 2.04592 R36 2.61807 -0.00000 0.00000 -0.00000 -0.00000 2.61807 R37 2.04693 0.00000 0.00000 0.00000 0.00000 2.04693 R38 2.04313 0.00000 0.00000 0.00000 0.00000 2.04313 R39 2.04066 -0.00000 0.00000 -0.00000 -0.00000 2.04066 R40 2.64784 0.00000 0.00000 0.00000 0.00000 2.64784 R41 2.64696 -0.00000 0.00000 -0.00000 -0.00000 2.64696 R42 2.04176 -0.00000 0.00000 0.00000 0.00000 2.04176 R43 2.61873 0.00000 0.00000 0.00000 0.00000 2.61873 R44 2.04957 -0.00000 0.00000 0.00000 0.00000 2.04957 R45 2.62070 -0.00000 0.00000 0.00000 0.00000 2.62070 R46 2.04771 -0.00000 0.00000 0.00000 0.00000 2.04771 R47 2.64579 -0.00000 0.00000 -0.00000 -0.00000 2.64579 R48 2.04869 -0.00000 0.00000 -0.00000 -0.00000 2.04869 R49 2.64388 -0.00000 0.00000 0.00000 0.00000 2.64388 R50 2.04886 -0.00000 0.00000 -0.00000 -0.00000 2.04886 R51 2.71763 -0.00000 0.00000 -0.00000 -0.00000 2.71763 A1 1.56070 0.00000 0.00000 0.00000 0.00000 1.56070 A2 1.87626 0.00000 0.00000 0.00000 0.00000 1.87626 A3 2.09755 -0.00000 0.00000 -0.00000 -0.00000 2.09755 A4 1.91305 0.00000 0.00000 0.00000 0.00000 1.91305 A5 2.26402 0.00000 0.00000 -0.00000 -0.00000 2.26402 A6 1.95065 0.00000 0.00000 -0.00000 -0.00000 1.95065 A7 1.79294 -0.00000 0.00000 -0.00000 -0.00000 1.79294 A8 1.79177 -0.00000 0.00000 -0.00000 -0.00000 1.79177 A9 1.87158 -0.00000 0.00000 -0.00000 -0.00000 1.87158 A10 1.90138 -0.00000 0.00000 -0.00000 -0.00000 1.90138 A11 1.92961 0.00000 0.00000 -0.00000 -0.00000 1.92961 A12 1.92125 0.00000 0.00000 0.00000 0.00000 1.92125 A13 1.91053 -0.00000 0.00000 0.00000 0.00000 1.91053 A14 1.92867 -0.00000 0.00000 -0.00000 -0.00000 1.92867 A15 1.94042 -0.00000 0.00000 -0.00000 -0.00000 1.94042 A16 1.94841 0.00000 0.00000 0.00000 0.00000 1.94841 A17 1.85779 0.00000 0.00000 0.00000 0.00000 1.85779 A18 1.92060 -0.00000 0.00000 -0.00000 -0.00000 1.92060 A19 1.91218 0.00000 0.00000 -0.00000 -0.00000 1.91218 A20 1.88230 -0.00000 0.00000 0.00000 0.00000 1.88230 A21 1.92779 -0.00000 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0.00000 2.11012 A59 2.25167 -0.00000 0.00000 -0.00000 -0.00000 2.25166 A60 2.06680 0.00000 0.00000 -0.00000 -0.00000 2.06680 A61 2.08225 0.00000 0.00000 0.00000 0.00000 2.08225 A62 2.13413 -0.00000 0.00000 -0.00000 -0.00000 2.13413 A63 2.11840 0.00000 0.00000 -0.00000 -0.00000 2.11840 A64 2.08476 -0.00000 0.00000 -0.00000 -0.00000 2.08476 A65 2.08003 -0.00000 0.00000 0.00000 0.00000 2.08003 A66 2.00136 0.00000 0.00000 0.00000 0.00000 2.00136 A67 2.12466 -0.00000 0.00000 -0.00000 -0.00000 2.12466 A68 2.15715 0.00000 0.00000 0.00000 0.00000 2.15715 A69 2.10624 -0.00000 0.00000 -0.00000 -0.00000 2.10624 A70 2.09957 -0.00000 0.00000 -0.00000 -0.00000 2.09957 A71 2.07730 0.00000 0.00000 0.00000 0.00000 2.07730 A72 2.10530 -0.00000 0.00000 -0.00000 -0.00000 2.10530 A73 2.07632 -0.00000 0.00000 0.00000 0.00000 2.07632 A74 2.10155 0.00000 0.00000 0.00000 0.00000 2.10155 A75 2.08706 0.00000 0.00000 -0.00000 -0.00000 2.08706 A76 2.10303 -0.00000 0.00000 0.00000 0.00000 2.10303 A77 2.09307 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0.00000 0.00001 0.00001 0.02184 D103 0.00828 -0.00000 0.00000 0.00000 0.00000 0.00828 D104 -3.11989 0.00000 0.00000 0.00001 0.00001 -3.11988 D105 3.13486 -0.00000 0.00000 -0.00000 -0.00000 3.13486 D106 -0.00403 0.00000 0.00000 -0.00000 -0.00000 -0.00403 D107 -0.00660 -0.00000 0.00000 -0.00000 -0.00000 -0.00661 D108 3.13769 0.00000 0.00000 -0.00000 -0.00000 3.13769 D109 -0.00445 0.00000 0.00000 -0.00000 -0.00000 -0.00445 D110 -3.13934 0.00000 0.00000 0.00000 0.00000 -3.13934 D111 3.12389 -0.00000 0.00000 -0.00001 -0.00001 3.12388 D112 -0.01101 -0.00000 0.00000 -0.00000 -0.00000 -0.01101 D113 0.00115 0.00000 0.00000 0.00000 0.00000 0.00115 D114 -3.13882 0.00000 0.00000 0.00000 0.00000 -3.13882 D115 3.14000 -0.00000 0.00000 0.00000 0.00000 3.14000 D116 0.00003 -0.00000 0.00000 0.00000 0.00000 0.00003 D117 -0.00112 -0.00000 0.00000 -0.00000 -0.00000 -0.00112 D118 -3.13950 -0.00000 0.00000 0.00000 0.00000 -3.13950 D119 3.13381 -0.00000 0.00000 -0.00000 -0.00000 3.13380 D120 -0.00457 -0.00000 0.00000 -0.00000 -0.00000 -0.00457 D121 0.00277 -0.00000 0.00000 -0.00000 -0.00000 0.00277 D122 3.14114 -0.00000 0.00000 -0.00000 -0.00000 3.14114 D123 -3.14044 -0.00000 0.00000 0.00000 0.00000 -3.14044 D124 -0.00206 -0.00000 0.00000 -0.00000 -0.00000 -0.00206 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000400 0.000006 NO RMS Displacement 0.000061 0.000004 NO Predicted change in Energy=-5.482404D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.754069 -1.556148 2.612432 2 9 0 -3.553496 -0.916307 1.743576 3 9 0 -6.941340 -0.984607 -1.483162 4 8 0 -0.784394 0.301693 -1.226877 5 7 0 -2.197471 2.004092 0.781209 6 7 0 1.567657 -1.039563 0.239333 7 7 0 -1.989653 2.741072 -0.329352 8 7 0 -3.821820 3.467801 0.764167 9 7 0 8.692213 0.789802 -1.727323 10 6 0 -1.505906 -0.181835 -0.120051 11 6 0 -0.868394 -1.541086 0.287601 12 6 0 -1.382549 0.832750 1.042193 13 6 0 -2.976641 -0.398240 -0.489560 14 6 0 -0.781962 -2.492238 -0.908647 15 6 0 0.496943 -1.353661 0.898281 16 6 0 -3.934256 -0.760058 0.455895 17 6 0 -3.422264 -0.242402 -1.802741 18 6 0 2.666618 -0.934880 1.068267 19 6 0 -5.270398 -0.963009 0.158364 20 6 0 -4.754782 -0.437313 -2.155090 21 6 0 -3.298952 2.439999 1.411331 22 6 0 2.412616 -1.177115 2.390783 23 6 0 -5.654072 -0.794287 -1.163506 24 6 0 3.971122 -0.574311 0.481717 25 6 0 -2.987403 3.607753 -0.294720 26 6 0 5.155694 -0.667698 1.224257 27 6 0 4.030128 -0.128790 -0.844943 28 6 0 6.372318 -0.315716 0.661856 29 6 0 5.242492 0.224186 -1.418384 30 6 0 6.417058 0.132566 -0.663778 31 6 0 7.677348 0.496643 -1.253071 32 1 0 -1.521971 -1.972910 1.052888 33 1 0 -0.337304 1.141093 1.123175 34 1 0 -1.711328 0.407177 1.990210 35 1 0 -0.120399 -2.072937 -1.667327 36 1 0 -1.770853 -2.649582 -1.345242 37 1 0 -0.384176 -3.457689 -0.588953 38 1 0 -1.022313 1.238085 -1.344986 39 1 0 -2.696934 0.030367 -2.560239 40 1 0 -5.980192 -1.239401 0.927741 41 1 0 -5.097971 -0.317329 -3.175446 42 1 0 -3.666348 1.987480 2.321932 43 1 0 3.091415 -1.146308 3.230072 44 1 0 -3.109533 4.364471 -1.056190 45 1 0 5.133603 -1.029550 2.246461 46 1 0 3.112408 -0.061374 -1.417169 47 1 0 7.287295 -0.391113 1.238435 48 1 0 5.285680 0.571243 -2.444639 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.440655 0.000000 3 F 8.736124 4.679102 0.000000 4 O 4.534175 4.239699 6.295096 0.000000 5 N 4.973959 3.360608 6.046816 2.987868 0.000000 6 N 2.561325 5.338928 8.681765 3.079105 4.871720 7 N 5.886272 4.485427 6.303266 2.865095 1.348952 8 N 7.042365 4.500183 5.882672 4.818138 2.186606 9 N 9.346180 12.841937 15.735823 9.502357 11.240661 10 C 3.802984 2.864468 5.660959 1.406928 2.463495 11 C 2.835040 3.117689 6.350272 2.386741 3.818164 12 C 3.568980 2.874744 6.370272 2.405928 1.450604 13 C 4.988116 2.363907 4.129154 2.416503 2.827217 14 C 3.953941 4.147197 6.367178 2.811997 5.007620 15 C 1.745115 4.160752 7.818921 2.983006 4.306748 16 C 5.221571 1.351856 3.585097 3.725677 3.280667 17 C 6.217832 3.612165 3.610664 2.754272 3.636434 18 C 2.535402 6.256692 9.941082 4.325076 5.690282 19 C 6.532110 2.337270 2.342461 4.862365 4.316770 20 C 7.370786 4.107569 2.352033 4.143873 4.595883 21 C 5.817114 3.382302 5.776937 4.225577 1.341764 22 C 1.715684 6.006778 10.126253 5.049278 5.827838 23 C 7.476792 3.588654 1.339948 4.991889 4.853961 24 C 3.981630 7.637350 11.095536 5.128509 6.692488 25 C 7.008282 4.994221 6.175418 4.080710 2.086467 26 C 4.700071 8.728200 12.400354 6.498648 7.836056 27 C 4.972259 8.051830 11.023288 4.848796 6.780601 28 C 6.075206 10.002630 13.501926 7.427451 8.879022 29 C 6.289913 9.416375 12.243820 6.030426 7.959857 30 C 6.756830 10.310549 13.430051 7.225413 8.933123 31 C 8.190718 11.709320 14.695343 8.464028 10.194251 32 H 2.790381 2.391767 6.064475 3.303812 4.043099 33 H 3.268653 3.868034 7.411133 2.535198 2.078925 34 H 3.212474 2.281670 6.430739 3.349625 2.061106 35 H 4.398648 4.975762 6.909675 2.504747 5.189578 36 H 4.820167 3.965205 5.433700 3.114023 5.134245 37 H 3.893626 4.684432 7.064853 3.834068 5.915778 38 H 5.159887 4.537347 6.324108 0.973337 2.547247 39 H 6.417396 4.489178 4.495025 2.347185 3.912841 40 H 6.949014 2.580472 2.607906 5.832124 4.985047 41 H 8.323496 5.190468 2.589806 4.773579 5.427432 42 H 5.672898 2.962974 5.834176 4.872534 2.128780 43 H 2.452067 6.813032 11.085887 6.081365 6.625274 44 H 7.964919 5.993531 6.593761 4.684183 3.127184 45 H 4.426235 8.702379 12.637893 6.989920 8.068122 46 H 4.902427 7.426675 10.096265 3.918303 6.106867 47 H 6.777036 10.865254 14.498737 8.468170 9.793204 48 H 7.115845 9.893684 12.363055 6.196886 8.273856 6 7 8 9 10 6 N 0.000000 7 N 5.222171 0.000000 8 N 7.045442 2.254053 0.000000 9 N 7.614040 10.948244 13.037647 0.000000 10 C 3.211175 2.970052 4.411932 10.369621 0.000000 11 C 2.487609 4.469310 5.834278 10.044807 1.555688 12 C 3.585228 2.427221 3.601505 10.448583 1.547711 13 C 4.646851 3.294707 4.151197 11.794306 1.531806 14 C 2.991460 5.402003 6.896457 10.059921 2.546358 15 C 1.295878 4.945411 6.474272 8.868522 2.534084 16 C 5.513263 4.081177 4.240574 12.907216 2.561823 17 C 5.450215 3.622757 4.529269 12.158606 2.550989 18 C 1.380509 6.094819 7.847031 6.862773 4.403309 19 C 6.838963 4.972059 4.700793 14.197981 3.854756 20 C 6.787429 4.591447 4.964111 13.509643 3.842115 21 C 6.096296 2.198837 1.322343 12.504493 3.526210 22 C 2.315516 6.490862 7.942878 7.762790 4.759168 23 C 7.360808 5.159704 5.023791 14.444485 4.321016 24 C 2.460051 6.868802 8.783416 5.387891 5.523948 25 C 6.529268 1.322059 1.355390 12.099861 4.072631 26 C 3.739300 8.067800 9.894938 4.831470 6.813233 27 C 2.840586 6.688775 8.785090 4.832953 5.583544 28 C 4.877217 8.958181 10.874094 3.508883 7.918062 29 C 4.224866 7.734638 9.871490 3.509408 6.884141 30 C 5.070126 8.808458 10.862663 2.596039 7.947820 31 C 6.474220 9.967028 12.046904 1.157933 9.277728 32 H 3.328485 4.934668 5.913882 10.940371 2.141026 33 H 3.027427 2.720299 4.205272 9.475279 2.159023 34 H 3.988781 3.302257 3.914688 11.054417 2.200530 35 H 2.748226 5.334696 7.093128 9.266122 2.808907 36 H 4.030966 5.489905 6.788111 11.020486 2.767863 37 H 3.216059 6.408556 7.849251 10.085529 3.494190 38 H 3.795483 2.055780 4.154203 9.732376 1.936622 39 H 5.212398 3.581205 4.912535 11.444788 2.723618 40 H 7.581812 5.774846 5.181030 15.048140 4.715458 41 H 7.524157 5.207275 5.610377 13.910140 4.717704 42 H 6.394922 3.226222 2.154566 13.060051 3.916212 43 H 3.358237 7.321098 8.669689 7.726139 5.769652 44 H 7.263475 2.101868 2.150597 12.349490 4.910894 45 H 4.092021 8.461275 10.130299 5.636019 7.099442 46 H 2.467206 5.921831 8.080645 5.652868 4.798527 47 H 5.842341 9.916164 11.769817 3.487704 8.899981 48 H 4.860256 7.881185 10.081322 3.488091 7.217789 11 12 13 14 15 11 C 0.000000 12 C 2.543396 0.000000 13 C 2.520870 2.530363 0.000000 14 C 1.530741 3.901542 3.062201 0.000000 15 C 1.507383 2.886797 3.860663 2.489366 0.000000 16 C 3.168255 3.064636 1.393494 3.846996 4.492616 17 C 3.546599 3.661972 1.395460 3.582228 4.887801 18 C 3.670590 4.418251 5.878875 4.269222 2.216249 19 C 4.441680 4.372788 2.449508 4.860361 5.827719 20 C 4.721130 4.817430 2.436658 4.643235 6.143564 21 C 4.797856 2.528263 3.431162 6.003707 5.391094 22 C 3.914188 4.501280 6.160122 4.777145 2.434857 23 C 5.056297 5.075261 2.789210 5.165796 6.511440 24 C 4.938951 5.563788 7.017534 5.310684 3.584805 25 C 5.598200 3.473260 4.010743 6.515425 6.178960 26 C 6.158714 6.710671 8.315326 6.567647 4.720250 27 C 5.222332 5.812307 7.020949 5.361545 4.125838 28 C 7.353196 7.848667 9.419957 7.641168 5.971034 29 C 6.585551 7.093374 8.294834 6.628185 5.511513 30 C 7.535518 8.014640 9.410297 7.666515 6.300528 31 C 8.919401 9.352162 10.718734 8.978417 7.720762 32 H 1.095126 2.809143 2.640984 2.159846 2.117401 33 H 2.859078 1.092781 3.454933 4.186540 2.640141 34 H 2.721240 1.089930 2.898098 4.204010 3.028089 35 H 2.159653 4.168637 3.514237 1.090446 2.735108 36 H 2.170109 4.239960 2.693447 1.092373 3.443212 37 H 2.162448 4.697367 4.011357 1.092032 2.723081 38 H 3.226891 2.447997 2.688627 3.763439 3.749338 39 H 3.731382 3.917773 2.132991 3.571891 4.906908 40 H 5.160550 5.044327 3.426020 5.653629 6.478210 41 H 5.601750 5.737206 3.423532 5.338215 6.998022 42 H 4.941440 2.861271 3.751246 6.230907 5.524762 43 H 4.949148 5.359089 7.156575 5.826111 3.494500 44 H 6.457870 4.456314 4.798140 7.242500 7.037305 45 H 6.334253 6.883215 8.582565 6.862075 4.839551 46 H 4.576305 5.201207 6.168505 4.618855 3.724510 47 H 8.291066 8.757999 10.408381 8.610319 6.866665 48 H 7.056889 7.529386 8.545652 6.968534 6.149176 16 17 18 19 20 16 C 0.000000 17 C 2.373087 0.000000 18 C 6.631523 6.767325 0.000000 19 C 1.383831 2.789410 7.989051 0.000000 20 C 2.755843 1.392028 8.106465 2.427815 0.000000 21 C 3.399534 4.188167 6.862618 4.127589 4.808089 22 C 6.648346 7.246044 1.368299 8.003639 8.519616 23 C 2.362499 2.386245 8.615942 1.386728 1.385422 24 C 7.907602 7.745390 1.475053 9.255341 9.116628 25 C 4.531857 4.157756 7.379783 5.129252 4.790320 26 C 9.122834 9.106314 2.508230 10.484595 10.473327 27 C 8.094572 7.514548 2.483811 9.391610 8.887425 28 C 10.318203 10.100170 3.778987 11.671560 11.478776 29 C 9.417768 8.685818 3.763242 10.696561 10.046183 30 C 10.449887 9.912118 4.266758 11.767448 11.285334 31 C 11.803780 11.137761 5.704848 13.105986 12.499751 32 H 2.765236 3.841925 4.315324 3.983814 4.806272 33 H 4.122827 4.471244 3.651879 5.449177 5.722980 34 H 2.942443 4.211382 4.670921 4.230845 5.211457 35 H 4.558204 3.777765 4.067691 5.575623 4.938692 36 H 3.390384 2.954823 5.334452 4.165594 3.801817 37 H 4.579518 4.587083 4.291653 5.536883 5.538741 38 H 3.964236 2.856773 4.914649 5.015088 4.170678 39 H 3.354520 1.083656 6.547171 3.873024 2.148862 40 H 2.153663 3.872020 8.653312 1.082655 3.413037 41 H 3.838864 2.167470 8.870136 3.400136 1.083191 42 H 3.332092 4.695198 7.086488 3.994920 5.206538 43 H 7.563418 8.280958 2.213268 8.910045 9.542821 44 H 5.406234 4.677438 8.121598 5.875927 5.193414 45 H 9.246881 9.498342 2.735529 10.611683 10.839951 46 H 7.324753 6.548540 2.671915 8.577103 7.910660 47 H 11.254852 11.133980 4.655674 12.617023 12.511185 48 H 9.756673 8.769398 4.633400 10.979997 10.095142 21 22 23 24 25 21 C 0.000000 22 C 6.831167 0.000000 23 C 4.757834 8.823320 0.000000 24 C 7.924911 2.537094 9.767267 0.000000 25 C 2.090771 7.698512 5.219567 8.155586 0.000000 26 C 9.009651 3.024031 11.071065 1.401177 9.321845 27 C 8.087328 3.766332 9.712266 1.400713 7.969331 28 C 10.084103 4.405727 12.173538 2.421789 10.193774 29 C 9.266789 4.947888 10.947025 2.421644 8.968964 30 C 10.199567 5.203956 12.116970 2.791852 10.032796 31 C 11.461014 6.617896 13.394077 4.229958 11.150532 32 H 4.770734 4.231339 4.834854 5.697051 5.925145 33 H 3.246776 3.813525 6.102675 4.681518 3.888170 34 H 2.643486 4.435916 5.189863 5.960630 4.134364 35 H 6.320437 4.866921 5.701782 4.858478 6.509532 36 H 5.986452 5.798918 4.307498 6.372974 6.460482 37 H 6.876029 4.679945 5.932590 5.331868 7.535505 38 H 3.771600 5.620311 5.061292 5.617474 3.252686 39 H 4.684242 7.216518 3.372771 7.354053 4.244366 40 H 4.578306 8.519601 2.162821 9.983483 5.826328 41 H 5.646048 9.387814 2.141177 9.782092 5.306539 42 H 1.081178 6.853700 4.882372 8.263178 3.151685 43 H 7.550245 1.079872 9.793416 2.941857 8.483943 44 H 3.134985 8.548972 5.753172 8.768831 1.080451 45 H 9.156593 2.728805 11.316234 2.161695 9.690868 46 H 7.440620 4.029278 8.800721 2.146219 7.206253 47 H 10.959640 5.070326 13.168556 3.406345 11.131528 48 H 9.594616 5.890038 11.098835 3.406452 9.071188 26 27 28 29 30 26 C 0.000000 27 C 2.416383 0.000000 28 C 1.385771 2.791278 0.000000 29 C 2.790438 1.386813 2.428044 0.000000 30 C 2.407517 2.408020 1.400094 1.399081 0.000000 31 C 3.721772 3.722895 2.455601 2.455624 1.438107 32 H 6.806185 6.150476 8.075828 7.529434 8.390957 33 H 5.784027 4.955861 6.881433 6.199545 7.059159 34 H 6.992713 6.425704 8.223894 7.746458 8.555099 35 H 6.178439 4.656491 7.118166 5.839465 6.972066 36 H 7.649003 6.344768 8.705550 7.579637 8.674481 37 H 6.462347 5.534725 7.555575 6.775215 7.691053 38 H 6.957067 5.257904 7.818073 6.346744 7.551850 39 H 8.744911 6.944130 9.630836 8.023458 9.309772 40 H 11.154493 10.226553 12.389850 11.558332 12.574062 41 H 11.163234 9.422791 12.095140 10.502651 11.794354 42 H 9.278108 8.587400 10.432419 9.821741 10.678494 43 H 2.917808 4.303751 4.248522 5.302219 5.278019 44 H 9.941687 8.438530 10.712671 9.328959 10.431632 45 H 1.084585 3.403792 2.134232 3.874893 3.386334 46 H 3.394079 1.083604 3.874795 2.149140 3.394984 47 H 2.149517 3.875359 1.084118 3.408592 2.156378 48 H 3.874618 2.150693 3.408487 1.084211 2.154975 31 32 33 34 35 31 C 0.000000 32 H 9.800185 0.000000 33 H 8.384301 3.332476 0.000000 34 H 9.933485 2.565003 1.782786 0.000000 35 H 8.220658 3.061696 4.261917 4.696765 0.000000 36 H 9.958702 2.504168 4.745246 4.524661 1.777711 37 H 9.003664 2.488934 4.907379 4.832246 1.774825 38 H 8.731683 4.038558 2.563292 3.505522 3.446770 39 H 10.466701 4.295154 4.513215 4.671187 3.443793 40 H 13.939089 4.519893 6.127572 4.697154 6.462688 41 H 12.944762 5.779925 6.577925 6.219185 5.489336 42 H 11.986771 4.679051 3.638121 2.535646 6.706335 43 H 6.620320 5.167856 4.628966 5.197780 5.929494 44 H 11.461050 6.865199 4.777557 5.186107 7.123808 45 H 4.587660 6.827240 5.992018 6.998781 6.634073 46 H 4.601846 5.588616 4.449695 5.924374 3.815759 47 H 2.673547 8.952077 7.777882 9.065189 8.133014 48 H 2.673103 8.065328 6.683709 8.285706 6.068080 36 37 38 39 40 36 H 0.000000 37 H 1.774228 0.000000 38 H 3.959074 4.798864 0.000000 39 H 3.084796 4.626159 2.395784 0.000000 40 H 4.987344 6.207783 5.990309 4.955613 0.000000 41 H 4.456317 6.226690 4.730845 2.502869 4.297054 42 H 6.208334 6.992551 4.582445 5.348425 4.208373 43 H 6.843609 5.657487 6.598427 8.271472 9.359672 44 H 7.146506 8.296509 3.770170 4.606176 6.601518 45 H 7.949613 6.661930 7.479034 9.249059 11.193726 46 H 5.527227 4.944390 4.334711 5.921443 9.463706 47 H 9.686388 8.461365 8.853131 10.690762 13.298208 48 H 7.834350 7.198827 6.437754 8.001752 11.898372 41 42 43 44 45 41 H 0.000000 42 H 6.130486 0.000000 43 H 10.429953 7.504179 0.000000 44 H 5.510389 4.167953 9.337691 0.000000 45 H 11.601269 9.303080 2.269726 10.390007 0.000000 46 H 8.400440 8.008134 4.772250 7.644015 4.294738 47 H 13.148483 11.261171 4.705565 11.660828 2.462135 48 H 10.447193 10.240348 6.321955 9.316436 4.959040 46 47 48 46 H 0.000000 47 H 4.958895 0.000000 48 H 2.485761 4.300886 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2893857 0.0618055 0.0598614 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3108.1298158235 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : TetraHydroFuran, Eps= 7.425700 Eps(inf)= 1.974025 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-44069.chk" B after Tr= 0.000000 0.000002 0.000000 Rot= 1.000000 0.000002 0.000000 -0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 41270043. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 566. Iteration 1 A*A^-1 deviation from orthogonality is 2.00D-15 for 3352 1637. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 3678. Iteration 1 A^-1*A deviation from orthogonality is 2.33D-15 for 2895 1263. Error on total polarization charges = 0.00945 SCF Done: E(RM062X) = -1794.88001253 A.U. after 5 cycles NFock= 5 Conv=0.17D-08 -V/T= 2.0070 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000521 -0.000003014 -0.000001717 2 9 0.000000407 -0.000002450 -0.000000340 3 9 -0.000000228 0.000001262 0.000000012 4 8 -0.000000148 0.000001405 0.000000619 5 7 -0.000000244 -0.000001359 0.000002812 6 7 -0.000000284 -0.000000101 -0.000001179 7 7 -0.000000461 0.000000320 0.000004029 8 7 0.000000003 -0.000001159 0.000005190 9 7 -0.000000549 0.000002619 -0.000000290 10 6 -0.000000015 0.000000114 0.000000070 11 6 0.000000227 -0.000000255 -0.000001590 12 6 0.000000384 -0.000001509 0.000001384 13 6 -0.000000147 0.000000262 0.000000379 14 6 0.000000028 0.000001052 -0.000002748 15 6 0.000000525 -0.000001198 -0.000002106 16 6 0.000000384 -0.000000780 -0.000000312 17 6 -0.000000372 0.000001890 0.000000276 18 6 0.000000539 -0.000001101 -0.000001290 19 6 -0.000000170 -0.000000625 -0.000000436 20 6 -0.000000195 0.000002271 0.000000249 21 6 0.000000162 -0.000001799 0.000003556 22 6 0.000000376 -0.000002887 -0.000001938 23 6 -0.000000097 0.000000929 0.000000405 24 6 0.000000077 -0.000000332 -0.000001209 25 6 -0.000000253 -0.000000022 0.000004710 26 6 0.000000182 -0.000001086 -0.000001662 27 6 -0.000000052 0.000001369 -0.000000744 28 6 0.000000011 -0.000000352 -0.000001311 29 6 -0.000000414 0.000002034 -0.000000546 30 6 -0.000000240 0.000001166 -0.000000688 31 6 0.000000182 0.000002376 -0.000000727 32 1 0.000000244 -0.000001444 -0.000001951 33 1 0.000000117 -0.000001424 0.000001644 34 1 0.000000235 -0.000002641 0.000000890 35 1 -0.000000125 0.000001987 -0.000002426 36 1 -0.000000049 0.000001454 -0.000002848 37 1 0.000000180 0.000000646 -0.000004090 38 1 -0.000000377 0.000001519 0.000001797 39 1 -0.000000452 0.000002939 0.000000585 40 1 0.000000293 -0.000001617 -0.000000372 41 1 -0.000000497 0.000003478 0.000000572 42 1 0.000000189 -0.000003228 0.000003109 43 1 0.000000629 -0.000003748 -0.000001757 44 1 -0.000000577 0.000001074 0.000006016 45 1 0.000000473 -0.000002353 -0.000001895 46 1 -0.000000220 0.000001925 -0.000000520 47 1 0.000000249 -0.000000971 -0.000001507 48 1 -0.000000447 0.000003365 -0.000000105 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006016 RMS 0.000001636 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000346 RMS 0.000000077 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 58 DE= 1.73D-11 DEPred=-5.48D-11 R=-3.15D-01 Trust test=-3.15D-01 RLast= 2.05D-04 DXMaxT set to 5.00D-02 ITU= -1 0 0 -1 0 -1 0 0 -1 -1 0 -1 0 0 -1 -1 0 0 -1 0 ITU= -1 -1 0 0 -1 0 0 -1 -1 -1 0 -1 0 0 -1 -1 0 -1 -1 0 ITU= 0 0 0 0 -1 0 0 0 0 0 -1 1 1 0 1 0 0 0 Eigenvalues --- 0.00134 0.00261 0.00341 0.00488 0.00564 Eigenvalues --- 0.00911 0.00925 0.01287 0.01479 0.01499 Eigenvalues --- 0.01570 0.01821 0.01935 0.02088 0.02101 Eigenvalues --- 0.02147 0.02153 0.02182 0.02187 0.02195 Eigenvalues --- 0.02199 0.02205 0.02215 0.02237 0.02241 Eigenvalues --- 0.02269 0.02275 0.02282 0.02305 0.02483 Eigenvalues --- 0.02504 0.02619 0.02806 0.02934 0.04050 Eigenvalues --- 0.04883 0.05155 0.05284 0.05622 0.05647 Eigenvalues --- 0.05720 0.05836 0.06490 0.06705 0.07076 Eigenvalues --- 0.07719 0.08415 0.08527 0.09242 0.12452 Eigenvalues --- 0.13917 0.14885 0.15356 0.15930 0.15984 Eigenvalues --- 0.16000 0.16001 0.16004 0.16005 0.16008 Eigenvalues --- 0.16013 0.16044 0.16100 0.16240 0.17278 Eigenvalues --- 0.17488 0.19757 0.20449 0.21254 0.22024 Eigenvalues --- 0.22498 0.22733 0.23194 0.23866 0.24098 Eigenvalues --- 0.24210 0.24374 0.24897 0.24999 0.25084 Eigenvalues --- 0.25353 0.25482 0.25976 0.26778 0.27567 Eigenvalues --- 0.28226 0.28908 0.29623 0.30578 0.31541 Eigenvalues --- 0.32541 0.33590 0.33846 0.34114 0.34461 Eigenvalues --- 0.34563 0.34572 0.34679 0.34902 0.35143 Eigenvalues --- 0.35441 0.35475 0.35519 0.35585 0.35630 Eigenvalues --- 0.35654 0.35724 0.35927 0.36092 0.36308 Eigenvalues --- 0.37120 0.39416 0.40513 0.42078 0.42411 Eigenvalues --- 0.42919 0.43394 0.44312 0.45956 0.46285 Eigenvalues --- 0.46506 0.46889 0.47334 0.47484 0.47680 Eigenvalues --- 0.48006 0.48615 0.49616 0.50338 0.52346 Eigenvalues --- 0.52855 0.53268 0.54848 0.56597 0.60626 Eigenvalues --- 0.63652 0.65363 1.28981 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 58 57 56 55 54 53 52 51 50 49 RFO step: Lambda=-9.55951437D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. 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: 0.59507 0.40493 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00002567 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29779 0.00000 0.00000 0.00000 0.00000 3.29779 R2 3.24217 -0.00000 -0.00000 -0.00000 -0.00000 3.24217 R3 2.55464 0.00000 0.00000 0.00000 0.00000 2.55464 R4 2.53213 0.00000 0.00000 0.00000 0.00000 2.53213 R5 2.65871 -0.00000 -0.00000 -0.00000 -0.00000 2.65871 R6 1.83934 -0.00000 0.00000 0.00000 0.00000 1.83934 R7 2.54915 -0.00000 -0.00000 -0.00000 -0.00000 2.54915 R8 2.74124 0.00000 0.00000 0.00000 0.00000 2.74124 R9 2.53557 -0.00000 -0.00000 -0.00000 -0.00000 2.53557 R10 2.44885 -0.00000 -0.00000 -0.00000 -0.00000 2.44885 R11 2.60878 0.00000 0.00000 0.00000 0.00000 2.60878 R12 2.49833 -0.00000 -0.00000 -0.00000 -0.00000 2.49833 R13 2.49887 -0.00000 -0.00000 0.00000 -0.00000 2.49887 R14 2.56132 0.00000 0.00000 0.00000 0.00000 2.56132 R15 2.18818 -0.00000 -0.00000 -0.00000 -0.00000 2.18818 R16 2.93982 -0.00000 -0.00000 -0.00000 -0.00000 2.93982 R17 2.92475 -0.00000 -0.00000 -0.00000 -0.00000 2.92475 R18 2.89469 -0.00000 -0.00000 0.00000 -0.00000 2.89469 R19 2.89268 0.00000 -0.00000 0.00000 -0.00000 2.89268 R20 2.84854 -0.00000 -0.00000 -0.00000 -0.00000 2.84854 R21 2.06949 0.00000 0.00000 0.00000 0.00000 2.06949 R22 2.06506 0.00000 0.00000 0.00000 0.00000 2.06506 R23 2.05967 0.00000 0.00000 0.00000 0.00000 2.05967 R24 2.63332 -0.00000 -0.00000 -0.00000 -0.00000 2.63332 R25 2.63704 0.00000 0.00000 0.00000 0.00000 2.63704 R26 2.06065 0.00000 0.00000 0.00000 0.00000 2.06065 R27 2.06428 0.00000 0.00000 0.00000 0.00000 2.06429 R28 2.06364 0.00000 0.00000 0.00000 0.00000 2.06364 R29 2.61506 0.00000 0.00000 0.00000 0.00000 2.61506 R30 2.63055 -0.00000 -0.00000 -0.00000 -0.00000 2.63055 R31 2.04781 0.00000 0.00000 0.00000 0.00000 2.04781 R32 2.58571 -0.00000 0.00000 -0.00000 -0.00000 2.58571 R33 2.78745 -0.00000 0.00000 -0.00000 -0.00000 2.78745 R34 2.62054 -0.00000 -0.00000 -0.00000 -0.00000 2.62053 R35 2.04592 -0.00000 -0.00000 -0.00000 -0.00000 2.04592 R36 2.61807 0.00000 0.00000 0.00000 0.00000 2.61807 R37 2.04693 -0.00000 -0.00000 -0.00000 -0.00000 2.04693 R38 2.04313 0.00000 -0.00000 0.00000 0.00000 2.04313 R39 2.04066 0.00000 0.00000 0.00000 0.00000 2.04066 R40 2.64784 -0.00000 -0.00000 -0.00000 -0.00000 2.64784 R41 2.64696 0.00000 0.00000 0.00000 0.00000 2.64696 R42 2.04176 0.00000 -0.00000 -0.00000 -0.00000 2.04176 R43 2.61873 -0.00000 -0.00000 -0.00000 -0.00000 2.61873 R44 2.04957 0.00000 -0.00000 0.00000 0.00000 2.04957 R45 2.62070 -0.00000 -0.00000 -0.00000 -0.00000 2.62070 R46 2.04771 0.00000 -0.00000 0.00000 -0.00000 2.04771 R47 2.64579 0.00000 0.00000 -0.00000 -0.00000 2.64579 R48 2.04869 0.00000 0.00000 0.00000 0.00000 2.04869 R49 2.64388 0.00000 -0.00000 0.00000 0.00000 2.64388 R50 2.04886 0.00000 0.00000 0.00000 0.00000 2.04886 R51 2.71763 0.00000 0.00000 0.00000 0.00000 2.71763 A1 1.56070 -0.00000 -0.00000 -0.00000 -0.00000 1.56070 A2 1.87626 -0.00000 -0.00000 -0.00000 -0.00000 1.87626 A3 2.09755 0.00000 0.00000 0.00000 0.00000 2.09755 A4 1.91305 -0.00000 -0.00000 -0.00000 -0.00000 1.91305 A5 2.26402 0.00000 0.00000 0.00000 0.00000 2.26402 A6 1.95065 0.00000 0.00000 0.00000 0.00000 1.95065 A7 1.79294 0.00000 0.00000 0.00000 0.00000 1.79294 A8 1.79177 0.00000 0.00000 -0.00000 -0.00000 1.79177 A9 1.87158 0.00000 0.00000 0.00000 0.00000 1.87158 A10 1.90138 0.00000 0.00000 0.00000 0.00000 1.90138 A11 1.92961 -0.00000 0.00000 0.00000 0.00000 1.92961 A12 1.92125 -0.00000 -0.00000 -0.00000 -0.00000 1.92125 A13 1.91053 0.00000 -0.00000 -0.00000 -0.00000 1.91053 A14 1.92867 0.00000 0.00000 -0.00000 0.00000 1.92867 A15 1.94042 0.00000 0.00000 0.00000 0.00000 1.94042 A16 1.94841 -0.00000 -0.00000 -0.00000 -0.00000 1.94841 A17 1.85779 -0.00000 -0.00000 -0.00000 -0.00000 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0.00000 1.92546 A55 2.13947 -0.00000 -0.00000 -0.00000 -0.00000 2.13947 A56 2.21823 -0.00000 0.00000 0.00000 0.00000 2.21823 A57 1.92136 0.00000 0.00000 0.00000 0.00000 1.92136 A58 2.11012 -0.00000 -0.00000 -0.00000 -0.00000 2.11012 A59 2.25166 -0.00000 0.00000 -0.00000 0.00000 2.25167 A60 2.06680 0.00000 0.00000 0.00000 0.00000 2.06680 A61 2.08225 -0.00000 -0.00000 -0.00000 -0.00000 2.08225 A62 2.13413 0.00000 0.00000 0.00000 0.00000 2.13413 A63 2.11840 -0.00000 0.00000 -0.00000 0.00000 2.11840 A64 2.08476 0.00000 0.00000 0.00000 0.00000 2.08476 A65 2.08003 0.00000 -0.00000 -0.00000 -0.00000 2.08003 A66 2.00136 -0.00000 -0.00000 -0.00000 -0.00000 2.00136 A67 2.12466 0.00000 0.00000 0.00000 0.00000 2.12466 A68 2.15715 -0.00000 -0.00000 -0.00000 -0.00000 2.15715 A69 2.10624 0.00000 0.00000 -0.00000 0.00000 2.10624 A70 2.09957 0.00000 0.00000 0.00000 0.00000 2.09957 A71 2.07730 -0.00000 -0.00000 -0.00000 -0.00000 2.07730 A72 2.10530 0.00000 0.00000 0.00000 0.00000 2.10530 A73 2.07632 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0.00000 -2.94416 D43 1.25857 -0.00000 0.00000 -0.00000 -0.00000 1.25857 D44 -0.85231 0.00000 0.00000 -0.00000 -0.00000 -0.85231 D45 -0.83177 -0.00000 0.00000 -0.00000 -0.00000 -0.83177 D46 -2.91222 -0.00000 -0.00000 -0.00000 -0.00000 -2.91222 D47 1.26008 -0.00000 -0.00000 -0.00000 -0.00000 1.26008 D48 -3.04067 -0.00000 0.00000 0.00000 0.00000 -3.04067 D49 0.10281 -0.00000 0.00000 0.00000 0.00000 0.10282 D50 1.18452 -0.00000 0.00000 0.00000 0.00000 1.18452 D51 -1.95519 -0.00000 0.00000 0.00000 0.00000 -1.95519 D52 -0.93424 0.00000 0.00000 0.00000 0.00000 -0.93424 D53 2.20924 0.00000 0.00000 0.00000 0.00000 2.20925 D54 1.10735 -0.00000 -0.00000 -0.00000 -0.00000 1.10735 D55 -0.99352 -0.00000 -0.00000 -0.00000 -0.00000 -0.99353 D56 -3.08649 -0.00000 -0.00000 -0.00000 -0.00000 -3.08649 D57 -1.06053 0.00000 -0.00000 -0.00000 -0.00000 -1.06053 D58 3.12179 0.00000 -0.00000 -0.00000 -0.00000 3.12178 D59 1.02882 0.00000 -0.00000 -0.00000 -0.00000 1.02882 D60 -3.12724 -0.00000 -0.00000 -0.00000 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0.00000 0.00000 -0.00367 D79 0.00303 -0.00000 0.00000 -0.00000 0.00000 0.00303 D80 -3.13680 -0.00000 -0.00000 -0.00000 -0.00000 -3.13680 D81 0.00149 0.00000 0.00000 0.00000 0.00000 0.00149 D82 -3.13981 -0.00000 -0.00000 -0.00000 -0.00000 -3.13981 D83 3.13398 0.00000 0.00000 0.00000 0.00000 3.13398 D84 -0.00732 0.00000 0.00000 0.00000 0.00000 -0.00732 D85 0.00540 -0.00000 -0.00000 -0.00000 -0.00000 0.00540 D86 -3.12624 0.00000 -0.00000 0.00000 -0.00000 -3.12624 D87 3.13872 -0.00000 0.00000 -0.00000 0.00000 3.13872 D88 0.00708 -0.00000 -0.00000 0.00000 -0.00000 0.00707 D89 -2.95518 -0.00000 -0.00004 0.00000 -0.00004 -2.95521 D90 0.18655 -0.00000 -0.00004 0.00000 -0.00004 0.18651 D91 0.19500 -0.00000 -0.00004 0.00000 -0.00004 0.19496 D92 -2.94646 -0.00000 -0.00004 0.00000 -0.00004 -2.94650 D93 3.14089 0.00000 0.00000 0.00000 0.00000 3.14089 D94 -0.00129 0.00000 0.00000 0.00000 0.00000 -0.00129 D95 -0.00247 0.00000 0.00000 0.00000 0.00000 -0.00247 D96 3.13852 0.00000 0.00000 0.00000 0.00000 3.13853 D97 3.14013 -0.00000 -0.00000 -0.00000 -0.00000 3.14013 D98 -0.00087 -0.00000 -0.00000 -0.00000 -0.00000 -0.00087 D99 -0.00175 0.00000 0.00000 0.00000 0.00000 -0.00175 D100 3.14044 0.00000 0.00000 -0.00000 0.00000 3.14044 D101 -3.13318 0.00000 -0.00000 -0.00000 -0.00000 -3.13318 D102 0.02184 -0.00000 -0.00000 -0.00000 -0.00000 0.02184 D103 0.00828 0.00000 -0.00000 -0.00000 -0.00000 0.00828 D104 -3.11988 -0.00000 -0.00000 -0.00000 -0.00000 -3.11988 D105 3.13486 0.00000 0.00000 0.00000 0.00000 3.13486 D106 -0.00403 -0.00000 0.00000 -0.00000 0.00000 -0.00403 D107 -0.00661 0.00000 0.00000 0.00000 0.00000 -0.00661 D108 3.13769 -0.00000 0.00000 -0.00000 0.00000 3.13769 D109 -0.00445 -0.00000 0.00000 -0.00000 0.00000 -0.00445 D110 -3.13934 -0.00000 -0.00000 -0.00000 -0.00000 -3.13934 D111 3.12388 0.00000 0.00000 0.00000 0.00000 3.12388 D112 -0.01101 0.00000 0.00000 0.00000 0.00000 -0.01101 D113 0.00115 -0.00000 -0.00000 -0.00000 -0.00000 0.00115 D114 -3.13882 -0.00000 -0.00000 0.00000 -0.00000 -3.13882 D115 3.14000 0.00000 -0.00000 0.00000 -0.00000 3.14000 D116 0.00003 0.00000 -0.00000 0.00000 0.00000 0.00003 D117 -0.00112 0.00000 0.00000 -0.00000 0.00000 -0.00112 D118 -3.13950 0.00000 -0.00000 -0.00000 -0.00000 -3.13950 D119 3.13380 0.00000 0.00000 -0.00000 0.00000 3.13381 D120 -0.00457 0.00000 0.00000 -0.00000 0.00000 -0.00457 D121 0.00277 0.00000 0.00000 0.00000 0.00000 0.00277 D122 3.14114 0.00000 0.00000 0.00000 0.00000 3.14114 D123 -3.14044 0.00000 -0.00000 -0.00000 -0.00000 -3.14044 D124 -0.00206 0.00000 0.00000 -0.00000 0.00000 -0.00206 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000165 0.000006 NO RMS Displacement 0.000026 0.000004 NO Predicted change in Energy=-3.223756D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.754066 -1.556144 2.612428 2 9 0 -3.553499 -0.916316 1.743569 3 9 0 -6.941337 -0.984609 -1.483175 4 8 0 -0.784394 0.301702 -1.226874 5 7 0 -2.197476 2.004087 0.781220 6 7 0 1.567657 -1.039563 0.239329 7 7 0 -1.989663 2.741071 -0.329339 8 7 0 -3.821813 3.467812 0.764202 9 7 0 8.692217 0.789787 -1.727329 10 6 0 -1.505907 -0.181833 -0.120051 11 6 0 -0.868393 -1.541085 0.287595 12 6 0 -1.382553 0.832745 1.042198 13 6 0 -2.976641 -0.398239 -0.489564 14 6 0 -0.781962 -2.492233 -0.908656 15 6 0 0.496943 -1.353661 0.898276 16 6 0 -3.934257 -0.760062 0.455888 17 6 0 -3.422262 -0.242397 -1.802745 18 6 0 2.666617 -0.934878 1.068265 19 6 0 -5.270398 -0.963014 0.158354 20 6 0 -4.754778 -0.437309 -2.155097 21 6 0 -3.298947 2.440002 1.411356 22 6 0 2.412613 -1.177112 2.390780 23 6 0 -5.654071 -0.794288 -1.163516 24 6 0 3.971122 -0.574311 0.481714 25 6 0 -2.987405 3.607761 -0.294694 26 6 0 5.155688 -0.667654 1.224270 27 6 0 4.030136 -0.128836 -0.844960 28 6 0 6.372312 -0.315676 0.661868 29 6 0 5.242500 0.224135 -1.418402 30 6 0 6.417060 0.132559 -0.663782 31 6 0 7.677351 0.496633 -1.253075 32 1 0 -1.521971 -1.972912 1.052881 33 1 0 -0.337308 1.141089 1.123185 34 1 0 -1.711334 0.407165 1.990212 35 1 0 -0.120403 -2.072927 -1.667337 36 1 0 -1.770854 -2.649580 -1.345248 37 1 0 -0.384170 -3.457683 -0.588968 38 1 0 -1.022317 1.238093 -1.344981 39 1 0 -2.696932 0.030377 -2.560241 40 1 0 -5.980193 -1.239410 0.927729 41 1 0 -5.097967 -0.317322 -3.175454 42 1 0 -3.666338 1.987481 2.321958 43 1 0 3.091411 -1.146307 3.230070 44 1 0 -3.109538 4.364483 -1.056159 45 1 0 5.133592 -1.029466 2.246488 46 1 0 3.112421 -0.061453 -1.417198 47 1 0 7.287284 -0.391038 1.238460 48 1 0 5.285693 0.571155 -2.444670 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.440654 0.000000 3 F 8.736123 4.679102 0.000000 4 O 4.534169 4.239699 6.295096 0.000000 5 N 4.973949 3.360606 6.046818 2.987869 0.000000 6 N 2.561325 5.338930 8.681765 3.079105 4.871723 7 N 5.886264 4.485423 6.303262 2.865095 1.348952 8 N 7.042353 4.500192 5.882702 4.818148 2.186606 9 N 9.346182 12.841942 15.735822 9.502359 11.240674 10 C 3.802979 2.864468 5.660959 1.406928 2.463495 11 C 2.835040 3.117690 6.350271 2.386741 3.818164 12 C 3.568971 2.874743 6.370273 2.405928 1.450604 13 C 4.988113 2.363907 4.129154 2.416504 2.827218 14 C 3.953945 4.147196 6.367174 2.811999 5.007620 15 C 1.745116 4.160754 7.818921 2.983004 4.306747 16 C 5.221569 1.351856 3.585097 3.725677 3.280666 17 C 6.217829 3.612166 3.610664 2.754273 3.636436 18 C 2.535402 6.256694 9.941082 4.325074 5.690282 19 C 6.532109 2.337270 2.342461 4.862366 4.316770 20 C 7.370784 4.107569 2.352033 4.143873 4.595886 21 C 5.817101 3.382312 5.776961 4.225584 1.341764 22 C 1.715684 6.006778 10.126252 5.049274 5.827833 23 C 7.476790 3.588654 1.339948 4.991889 4.853962 24 C 3.981631 7.637353 11.095535 5.128509 6.692491 25 C 7.008272 4.994222 6.175429 4.080716 2.086468 26 C 4.700071 8.728198 12.400352 6.498641 7.836040 27 C 4.972261 8.051840 11.023289 4.848806 6.780632 28 C 6.075207 10.002628 13.501924 7.427446 8.879010 29 C 6.289915 9.416384 12.243821 6.030435 7.959888 30 C 6.756831 10.310554 13.430050 7.225415 8.933134 31 C 8.190719 11.709325 14.695342 8.464031 10.194263 32 H 2.790381 2.391768 6.064475 3.303812 4.043097 33 H 3.268640 3.868033 7.411134 2.535199 2.078926 34 H 3.212466 2.281668 6.430738 3.349624 2.061105 35 H 4.398653 4.975759 6.909667 2.504746 5.189577 36 H 4.820168 3.965201 5.433696 3.114029 5.134247 37 H 3.893631 4.684434 7.064853 3.834068 5.915778 38 H 5.159882 4.537345 6.324105 0.973337 2.547249 39 H 6.417393 4.489178 4.495025 2.347186 3.912844 40 H 6.949013 2.580471 2.607907 5.832124 4.985046 41 H 8.323493 5.190468 2.589806 4.773579 5.427435 42 H 5.672885 2.962989 5.834208 4.872542 2.128780 43 H 2.452066 6.813032 11.085886 6.081361 6.625268 44 H 7.964910 5.993531 6.593771 4.684189 3.127185 45 H 4.426235 8.702373 12.637893 6.989908 8.068087 46 H 4.902430 7.426690 10.096268 3.918325 6.106923 47 H 6.777035 10.865249 14.498735 8.468161 9.793180 48 H 7.115847 9.893697 12.363056 6.196902 8.273904 6 7 8 9 10 6 N 0.000000 7 N 5.222175 0.000000 8 N 7.045446 2.254052 0.000000 9 N 7.614040 10.948263 13.037656 0.000000 10 C 3.211176 2.970050 4.411942 10.369625 0.000000 11 C 2.487609 4.469308 5.834285 10.044807 1.555688 12 C 3.585230 2.427221 3.601506 10.448593 1.547711 13 C 4.646852 3.294703 4.151215 11.794308 1.531806 14 C 2.991460 5.402002 6.896468 10.059917 2.546358 15 C 1.295877 4.945410 6.474274 8.868522 2.534083 16 C 5.513264 4.081171 4.240591 12.907219 2.561823 17 C 5.450215 3.622755 4.529294 12.158606 2.550989 18 C 1.380509 6.094821 7.847028 6.862774 4.403309 19 C 6.838964 4.972054 4.700816 14.197983 3.854756 20 C 6.787428 4.591444 4.964141 13.509642 3.842115 21 C 6.096298 2.198837 1.322343 12.504501 3.526219 22 C 2.315515 6.490858 7.942867 7.762792 4.759165 23 C 7.360808 5.159700 5.023819 14.444485 4.321016 24 C 2.460051 6.868808 8.783415 5.387891 5.523949 25 C 6.529272 1.322059 1.355390 12.099876 4.072635 26 C 3.739303 8.067785 9.894910 4.831470 6.813228 27 C 2.840582 6.688813 8.785122 4.832954 5.583554 28 C 4.877218 8.958171 10.874072 3.508884 7.918059 29 C 4.224864 7.734676 9.871523 3.509408 6.884150 30 C 5.070126 8.808472 10.862668 2.596039 7.947823 31 C 6.474220 9.967044 12.046912 1.157933 9.277731 32 H 3.328485 4.934664 5.913889 10.940370 2.141026 33 H 3.027431 2.720303 4.205268 9.475292 2.159024 34 H 3.988784 3.302257 3.914687 11.054428 2.200529 35 H 2.748230 5.334694 7.093137 9.266121 2.808906 36 H 4.030967 5.489906 6.788129 11.020484 2.767865 37 H 3.216055 6.408555 7.849263 10.085517 3.494190 38 H 3.795487 2.055780 4.154211 9.732386 1.936622 39 H 5.212397 3.581204 4.912559 11.444787 2.723619 40 H 7.581812 5.774840 5.181050 15.048142 4.715458 41 H 7.524155 5.207273 5.610409 13.910137 4.717704 42 H 6.394923 3.226222 2.154566 13.060056 3.916222 43 H 3.358237 7.321094 8.669674 7.726144 5.769650 44 H 7.263481 2.101868 2.150597 12.349507 4.910898 45 H 4.092026 8.461242 10.130250 5.636018 7.099433 46 H 2.467199 5.921895 8.080706 5.652868 4.798545 47 H 5.842344 9.916142 11.769778 3.487705 8.899974 48 H 4.860252 7.881242 10.081376 3.488091 7.217803 11 12 13 14 15 11 C 0.000000 12 C 2.543395 0.000000 13 C 2.520869 2.530362 0.000000 14 C 1.530741 3.901541 3.062200 0.000000 15 C 1.507383 2.886796 3.860663 2.489367 0.000000 16 C 3.168255 3.064635 1.393493 3.846994 4.492616 17 C 3.546598 3.661973 1.395461 3.582226 4.887800 18 C 3.670590 4.418252 5.878875 4.269223 2.216249 19 C 4.441680 4.372788 2.449508 4.860358 5.827720 20 C 4.721129 4.817431 2.436658 4.643232 6.143563 21 C 4.797862 2.528264 3.431178 6.003716 5.391095 22 C 3.914188 4.501275 6.160120 4.777147 2.434857 23 C 5.056296 5.075261 2.789211 5.165793 6.511440 24 C 4.938951 5.563792 7.017535 5.310683 3.584805 25 C 5.598203 3.473261 4.010751 6.515432 6.178961 26 C 6.158717 6.710658 8.315322 6.567659 4.720252 27 C 5.222329 5.812332 7.020955 5.361528 4.125836 28 C 7.353198 7.848659 9.419954 7.641177 5.971036 29 C 6.585548 7.093397 8.294840 6.628170 5.511511 30 C 7.535518 8.014648 9.410298 7.666512 6.300528 31 C 8.919400 9.352171 10.718736 8.978414 7.720762 32 H 1.095127 2.809140 2.640985 2.159846 2.117401 33 H 2.859077 1.092781 3.454934 4.186541 2.640139 34 H 2.721237 1.089930 2.898097 4.204008 3.028089 35 H 2.159654 4.168637 3.514232 1.090446 2.735111 36 H 2.170109 4.239961 2.693447 1.092373 3.443212 37 H 2.162448 4.697366 4.011357 1.092032 2.723079 38 H 3.226891 2.447999 2.688624 3.763440 3.749338 39 H 3.731382 3.917774 2.132991 3.571890 4.906906 40 H 5.160550 5.044326 3.426020 5.653626 6.478211 41 H 5.601749 5.737207 3.423532 5.338212 6.998020 42 H 4.941448 2.861272 3.751266 6.230917 5.524763 43 H 4.949148 5.359084 7.156573 5.826113 3.494499 44 H 6.457873 4.456315 4.798146 7.242507 7.037307 45 H 6.334260 6.883189 8.582559 6.862099 4.839555 46 H 4.576299 5.201250 6.168517 4.618822 3.724506 47 H 8.291070 8.757982 10.408376 8.610335 6.866666 48 H 7.056884 7.529421 8.545661 6.968509 6.149173 16 17 18 19 20 16 C 0.000000 17 C 2.373087 0.000000 18 C 6.631524 6.767324 0.000000 19 C 1.383832 2.789410 7.989052 0.000000 20 C 2.755843 1.392028 8.106463 2.427815 0.000000 21 C 3.399551 4.188188 6.862614 4.127609 4.808113 22 C 6.648345 7.246041 1.368299 8.003638 8.519613 23 C 2.362499 2.386245 8.615942 1.386727 1.385422 24 C 7.907603 7.745389 1.475053 9.255342 9.116627 25 C 4.531862 4.157768 7.379783 5.129259 4.790334 26 C 9.122831 9.106310 2.508230 10.484593 10.473324 27 C 8.094579 7.514551 2.483811 9.391615 8.887425 28 C 10.318201 10.100167 3.778987 11.671559 11.478773 29 C 9.417774 8.685820 3.763243 10.696566 10.046183 30 C 10.449889 9.912118 4.266758 11.767449 11.285333 31 C 11.803782 11.137761 5.704848 13.105988 12.499749 32 H 2.765236 3.841926 4.315324 3.983815 4.806272 33 H 4.122827 4.471246 3.651879 5.449177 5.722982 34 H 2.942440 4.211381 4.670923 4.230843 5.211456 35 H 4.558199 3.777757 4.067697 5.575617 4.938683 36 H 3.390381 2.954824 5.334454 4.165590 3.801816 37 H 4.579520 4.587082 4.291651 5.536884 5.538740 38 H 3.964233 2.856770 4.914651 5.015085 4.170675 39 H 3.354519 1.083656 6.547169 3.873024 2.148861 40 H 2.153663 3.872020 8.653312 1.082655 3.413037 41 H 3.838864 2.167470 8.870134 3.400136 1.083191 42 H 3.332115 4.695221 7.086484 3.994948 5.206566 43 H 7.563417 8.280955 2.213268 8.910044 9.542819 44 H 5.406238 4.677449 8.121598 5.875933 5.193427 45 H 9.246876 9.498337 2.735530 10.611680 10.839948 46 H 7.324764 6.548547 2.671916 8.577111 7.910663 47 H 11.254847 11.133976 4.655673 12.617020 12.511181 48 H 9.756682 8.769402 4.633401 10.980003 10.095143 21 22 23 24 25 21 C 0.000000 22 C 6.831156 0.000000 23 C 4.757857 8.823319 0.000000 24 C 7.924911 2.537095 9.767267 0.000000 25 C 2.090772 7.698504 5.219578 8.155589 0.000000 26 C 9.009627 3.024029 11.071063 1.401177 9.321823 27 C 8.087357 3.766335 9.712268 1.400713 7.969368 28 C 10.084084 4.405727 12.173536 2.421789 10.193757 29 C 9.266818 4.947891 10.947027 2.421645 8.969001 30 C 10.199572 5.203958 12.116970 2.791852 10.032807 31 C 11.461021 6.617898 13.394077 4.229959 11.150545 32 H 4.770740 4.231338 4.834855 5.697050 5.925147 33 H 3.246771 3.813518 6.102675 4.681522 3.888170 34 H 2.643485 4.435914 5.189861 5.960635 4.134364 35 H 6.320445 4.866926 5.701774 4.858482 6.509537 36 H 5.986466 5.798919 4.307494 6.372975 6.460493 37 H 6.876038 4.679946 5.932590 5.331863 7.535511 38 H 3.771607 5.620308 5.061289 5.617478 3.252691 39 H 4.684261 7.216514 3.372771 7.354052 4.244379 40 H 4.578324 8.519600 2.162821 9.983484 5.826333 41 H 5.646072 9.387811 2.141178 9.782090 5.306554 42 H 1.081178 6.853687 4.882402 8.263175 3.151685 43 H 7.550232 1.079872 9.793414 2.941859 8.483933 44 H 3.134985 8.548965 5.753181 8.768835 1.080451 45 H 9.156548 2.728800 11.316232 2.161696 9.690825 46 H 7.440674 4.029283 8.800726 2.146220 7.206318 47 H 10.959606 5.070323 13.168552 3.406345 11.131496 48 H 9.594663 5.890043 11.098839 3.406452 9.071247 26 27 28 29 30 26 C 0.000000 27 C 2.416383 0.000000 28 C 1.385771 2.791278 0.000000 29 C 2.790437 1.386813 2.428044 0.000000 30 C 2.407517 2.408020 1.400094 1.399081 0.000000 31 C 3.721772 3.722895 2.455602 2.455624 1.438107 32 H 6.806188 6.150472 8.075830 7.529431 8.390956 33 H 5.784010 4.955893 6.881423 6.199575 7.059169 34 H 6.992703 6.425728 8.223888 7.746481 8.555108 35 H 6.178456 4.656476 7.118180 5.839452 6.972067 36 H 7.649015 6.344755 8.705560 7.579625 8.674481 37 H 6.462361 5.534695 7.555584 6.775187 7.691044 38 H 6.957059 5.257927 7.818068 6.346766 7.551858 39 H 8.744907 6.944132 9.630832 8.023460 9.309771 40 H 11.154492 10.226558 12.389849 11.558336 12.574064 41 H 11.163231 9.422790 12.095137 10.502650 11.794351 42 H 9.278082 8.587426 10.432398 9.821765 10.678496 43 H 2.917805 4.303758 4.248521 5.302226 5.278023 44 H 9.941665 8.438569 10.712655 9.328999 10.431644 45 H 1.084585 3.403792 2.134231 3.874893 3.386334 46 H 3.394079 1.083604 3.874795 2.149139 3.394984 47 H 2.149517 3.875359 1.084118 3.408592 2.156378 48 H 3.874618 2.150693 3.408487 1.084211 2.154975 31 32 33 34 35 31 C 0.000000 32 H 9.800184 0.000000 33 H 8.384313 3.332472 0.000000 34 H 9.933495 2.564998 1.782786 0.000000 35 H 8.220658 3.061696 4.261920 4.696763 0.000000 36 H 9.958701 2.504166 4.745249 4.524658 1.777711 37 H 9.003653 2.488936 4.907379 4.832244 1.774824 38 H 8.731692 4.038558 2.563297 3.505524 3.446769 39 H 10.466700 4.295154 4.513217 4.671187 3.443786 40 H 13.939091 4.519893 6.127571 4.697152 6.462682 41 H 12.944760 5.779926 6.577927 6.219185 5.489326 42 H 11.986775 4.679058 3.638114 2.535644 6.706343 43 H 6.620324 5.167854 4.628959 5.197777 5.929500 44 H 11.461065 6.865202 4.777558 5.186107 7.123813 45 H 4.587660 6.827248 5.991984 6.998758 6.634102 46 H 4.601846 5.588609 4.449751 5.924412 3.815724 47 H 2.673548 8.952081 7.777861 9.065175 8.133034 48 H 2.673103 8.065323 6.683753 8.285738 6.068055 36 37 38 39 40 36 H 0.000000 37 H 1.774228 0.000000 38 H 3.959079 4.798864 0.000000 39 H 3.084800 4.626159 2.395782 0.000000 40 H 4.987338 6.207784 5.990306 4.955613 0.000000 41 H 4.456317 6.226689 4.730842 2.502868 4.297054 42 H 6.208349 6.992562 4.582452 5.348446 4.208399 43 H 6.843609 5.657488 6.598425 8.271469 9.359671 44 H 7.146518 8.296516 3.770175 4.606190 6.601522 45 H 7.949636 6.661962 7.479017 9.249055 11.193723 46 H 5.527200 4.944339 4.334754 5.921449 9.463714 47 H 9.686404 8.461384 8.853119 10.690757 13.298205 48 H 7.834329 7.198785 6.437788 8.001756 11.898378 41 42 43 44 45 41 H 0.000000 42 H 6.130515 0.000000 43 H 10.429950 7.504163 0.000000 44 H 5.510404 4.167953 9.337683 0.000000 45 H 11.601267 9.303034 2.269712 10.389964 0.000000 46 H 8.400440 8.008182 4.772259 7.644084 4.294738 47 H 13.148479 11.261135 4.705561 11.660796 2.462133 48 H 10.447192 10.240390 6.321964 9.316501 4.959040 46 47 48 46 H 0.000000 47 H 4.958894 0.000000 48 H 2.485760 4.300887 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2893851 0.0618055 0.0598614 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3108.1292659638 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : TetraHydroFuran, Eps= 7.425700 Eps(inf)= 1.974025 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-44069.chk" B after Tr= -0.000000 -0.000001 -0.000000 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= 41270043. Iteration 1 A*A^-1 deviation from unit magnitude is 4.00D-15 for 2289. Iteration 1 A*A^-1 deviation from orthogonality is 2.26D-15 for 1616 971. Iteration 1 A^-1*A deviation from unit magnitude is 4.22D-15 for 2289. Iteration 1 A^-1*A deviation from orthogonality is 2.44D-15 for 3678 241. Error on total polarization charges = 0.00945 SCF Done: E(RM062X) = -1794.88001253 A.U. after 3 cycles NFock= 3 Conv=0.66D-08 -V/T= 2.0070 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000551 -0.000003202 -0.000001914 2 9 0.000000349 -0.000002430 -0.000000427 3 9 -0.000000168 0.000001259 0.000000069 4 8 -0.000000230 0.000001441 0.000000600 5 7 0.000000005 -0.000001102 0.000002820 6 7 0.000000082 -0.000000238 -0.000001388 7 7 -0.000000270 0.000000266 0.000003841 8 7 -0.000000191 -0.000001203 0.000004977 9 7 -0.000000329 0.000002767 -0.000000373 10 6 0.000000023 0.000000005 0.000000118 11 6 0.000000177 -0.000000458 -0.000001617 12 6 0.000000103 -0.000001350 0.000001395 13 6 -0.000000074 0.000000348 0.000000090 14 6 0.000000038 0.000001022 -0.000002792 15 6 0.000000302 -0.000001023 -0.000001658 16 6 0.000000121 -0.000000892 -0.000000113 17 6 -0.000000314 0.000001914 0.000000358 18 6 0.000000183 -0.000001122 -0.000001485 19 6 0.000000112 -0.000000619 -0.000000166 20 6 -0.000000313 0.000002250 0.000000387 21 6 0.000000045 -0.000002059 0.000003724 22 6 0.000000484 -0.000002753 -0.000001716 23 6 -0.000000139 0.000000983 0.000000009 24 6 0.000000109 -0.000000311 -0.000001255 25 6 -0.000000265 0.000000038 0.000004977 26 6 0.000000332 -0.000001115 -0.000001543 27 6 -0.000000113 0.000001340 -0.000000791 28 6 0.000000127 -0.000000314 -0.000001428 29 6 -0.000000183 0.000002104 -0.000000417 30 6 -0.000000088 0.000001286 -0.000000795 31 6 -0.000000384 0.000002053 -0.000000495 32 1 0.000000310 -0.000001421 -0.000002044 33 1 0.000000083 -0.000001429 0.000001559 34 1 0.000000289 -0.000002596 0.000000908 35 1 -0.000000122 0.000002012 -0.000002399 36 1 -0.000000032 0.000001487 -0.000002834 37 1 0.000000158 0.000000678 -0.000004054 38 1 -0.000000324 0.000001535 0.000001799 39 1 -0.000000431 0.000002900 0.000000609 40 1 0.000000237 -0.000001615 -0.000000402 41 1 -0.000000505 0.000003469 0.000000586 42 1 0.000000209 -0.000003151 0.000003172 43 1 0.000000627 -0.000003735 -0.000001785 44 1 -0.000000521 0.000001030 0.000005974 45 1 0.000000439 -0.000002385 -0.000001988 46 1 -0.000000241 0.000001953 -0.000000465 47 1 0.000000211 -0.000000993 -0.000001575 48 1 -0.000000470 0.000003376 -0.000000052 ------------------------------------------------------------------- Cartesian Forces: Max 0.000005974 RMS 0.000001632 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000127 RMS 0.000000021 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 59 DE= 3.91D-11 DEPred=-3.22D-11 R=-1.21D+00 Trust test=-1.21D+00 RLast= 9.33D-05 DXMaxT set to 5.00D-02 ITU= -1 -1 0 0 -1 0 -1 0 0 -1 -1 0 -1 0 0 -1 -1 0 0 -1 ITU= 0 -1 -1 0 0 -1 0 0 -1 -1 -1 0 -1 0 0 -1 -1 0 -1 -1 ITU= 0 0 0 0 0 -1 0 0 0 0 0 -1 1 1 0 1 0 0 0 Eigenvalues --- 0.00179 0.00253 0.00330 0.00489 0.00566 Eigenvalues --- 0.00907 0.00926 0.01282 0.01459 0.01496 Eigenvalues --- 0.01573 0.01821 0.01930 0.02088 0.02101 Eigenvalues --- 0.02147 0.02152 0.02181 0.02187 0.02195 Eigenvalues --- 0.02199 0.02205 0.02215 0.02236 0.02240 Eigenvalues --- 0.02268 0.02274 0.02282 0.02303 0.02479 Eigenvalues --- 0.02503 0.02619 0.02804 0.02924 0.04051 Eigenvalues --- 0.04885 0.05157 0.05283 0.05621 0.05646 Eigenvalues --- 0.05720 0.05840 0.06460 0.06626 0.07071 Eigenvalues --- 0.07679 0.08408 0.08506 0.09243 0.12454 Eigenvalues --- 0.13819 0.14852 0.15384 0.15927 0.15982 Eigenvalues --- 0.16000 0.16001 0.16004 0.16005 0.16009 Eigenvalues --- 0.16012 0.16044 0.16100 0.16235 0.17283 Eigenvalues --- 0.17426 0.19619 0.20410 0.21305 0.22032 Eigenvalues --- 0.22493 0.22741 0.23195 0.23880 0.24075 Eigenvalues --- 0.24204 0.24339 0.24896 0.25000 0.25064 Eigenvalues --- 0.25337 0.25483 0.25978 0.26725 0.27577 Eigenvalues --- 0.28187 0.28876 0.29638 0.30589 0.31528 Eigenvalues --- 0.32574 0.33528 0.33838 0.34107 0.34461 Eigenvalues --- 0.34562 0.34572 0.34683 0.34898 0.35108 Eigenvalues --- 0.35450 0.35475 0.35522 0.35584 0.35631 Eigenvalues --- 0.35653 0.35718 0.35930 0.36095 0.36302 Eigenvalues --- 0.37095 0.39282 0.40482 0.42026 0.42427 Eigenvalues --- 0.42926 0.43394 0.44335 0.45975 0.46287 Eigenvalues --- 0.46493 0.46884 0.47354 0.47477 0.47666 Eigenvalues --- 0.48004 0.48549 0.49613 0.50296 0.52356 Eigenvalues --- 0.52854 0.53250 0.54856 0.56599 0.60597 Eigenvalues --- 0.63650 0.65343 1.29057 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 59 58 57 56 55 54 53 52 51 50 RFO step: Lambda=-4.98812055D-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= 1.79016587D-03 Skip linear search -- no minimum in search direction. 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 3.29779 0.00000 0.00000 -0.00000 -0.00000 3.29779 R2 3.24217 0.00000 0.00000 0.00000 0.00000 3.24217 R3 2.55464 -0.00000 0.00000 -0.00000 -0.00000 2.55464 R4 2.53213 -0.00000 0.00000 -0.00000 -0.00000 2.53213 R5 2.65871 0.00000 0.00000 0.00000 0.00000 2.65871 R6 1.83934 -0.00000 0.00000 -0.00000 -0.00000 1.83934 R7 2.54915 -0.00000 0.00000 0.00000 0.00000 2.54915 R8 2.74124 -0.00000 0.00000 -0.00000 -0.00000 2.74124 R9 2.53557 0.00000 0.00000 0.00000 0.00000 2.53557 R10 2.44885 -0.00000 0.00000 0.00000 0.00000 2.44885 R11 2.60878 -0.00000 0.00000 -0.00000 -0.00000 2.60878 R12 2.49833 -0.00000 0.00000 -0.00000 -0.00000 2.49833 R13 2.49887 0.00000 0.00000 0.00000 0.00000 2.49887 R14 2.56132 0.00000 0.00000 0.00000 0.00000 2.56132 R15 2.18818 0.00000 0.00000 0.00000 0.00000 2.18818 R16 2.93982 0.00000 0.00000 -0.00000 -0.00000 2.93982 R17 2.92475 0.00000 0.00000 0.00000 0.00000 2.92475 R18 2.89469 0.00000 0.00000 0.00000 0.00000 2.89469 R19 2.89268 -0.00000 0.00000 -0.00000 -0.00000 2.89268 R20 2.84854 0.00000 0.00000 0.00000 0.00000 2.84854 R21 2.06949 0.00000 0.00000 -0.00000 -0.00000 2.06949 R22 2.06506 -0.00000 0.00000 -0.00000 -0.00000 2.06506 R23 2.05967 0.00000 0.00000 0.00000 0.00000 2.05967 R24 2.63332 0.00000 0.00000 0.00000 0.00000 2.63332 R25 2.63704 0.00000 0.00000 -0.00000 -0.00000 2.63704 R26 2.06065 -0.00000 0.00000 0.00000 0.00000 2.06065 R27 2.06429 0.00000 0.00000 0.00000 0.00000 2.06429 R28 2.06364 -0.00000 0.00000 -0.00000 -0.00000 2.06364 R29 2.61506 -0.00000 0.00000 -0.00000 -0.00000 2.61506 R30 2.63055 -0.00000 0.00000 -0.00000 -0.00000 2.63055 R31 2.04781 -0.00000 0.00000 -0.00000 -0.00000 2.04781 R32 2.58571 0.00000 0.00000 0.00000 0.00000 2.58571 R33 2.78745 0.00000 0.00000 0.00000 0.00000 2.78745 R34 2.62053 0.00000 0.00000 0.00000 0.00000 2.62054 R35 2.04592 0.00000 0.00000 0.00000 0.00000 2.04592 R36 2.61807 -0.00000 0.00000 -0.00000 -0.00000 2.61807 R37 2.04693 -0.00000 0.00000 -0.00000 -0.00000 2.04693 R38 2.04313 0.00000 0.00000 0.00000 0.00000 2.04313 R39 2.04066 0.00000 0.00000 0.00000 0.00000 2.04066 R40 2.64784 0.00000 0.00000 0.00000 0.00000 2.64784 R41 2.64696 0.00000 0.00000 0.00000 0.00000 2.64696 R42 2.04176 -0.00000 0.00000 -0.00000 -0.00000 2.04176 R43 2.61873 -0.00000 0.00000 0.00000 0.00000 2.61873 R44 2.04957 0.00000 0.00000 0.00000 0.00000 2.04957 R45 2.62070 -0.00000 0.00000 -0.00000 -0.00000 2.62070 R46 2.04771 -0.00000 0.00000 0.00000 0.00000 2.04771 R47 2.64579 -0.00000 0.00000 -0.00000 -0.00000 2.64579 R48 2.04869 -0.00000 0.00000 -0.00000 -0.00000 2.04869 R49 2.64388 -0.00000 0.00000 -0.00000 -0.00000 2.64388 R50 2.04886 -0.00000 0.00000 -0.00000 -0.00000 2.04886 R51 2.71763 -0.00000 0.00000 -0.00000 -0.00000 2.71763 A1 1.56070 -0.00000 0.00000 0.00000 0.00000 1.56070 A2 1.87626 -0.00000 0.00000 0.00000 0.00000 1.87626 A3 2.09755 -0.00000 0.00000 -0.00000 -0.00000 2.09755 A4 1.91305 0.00000 0.00000 0.00000 0.00000 1.91305 A5 2.26402 -0.00000 0.00000 -0.00000 -0.00000 2.26402 A6 1.95065 0.00000 0.00000 -0.00000 -0.00000 1.95065 A7 1.79294 -0.00000 0.00000 -0.00000 -0.00000 1.79294 A8 1.79177 -0.00000 0.00000 0.00000 0.00000 1.79177 A9 1.87158 -0.00000 0.00000 0.00000 0.00000 1.87158 A10 1.90138 -0.00000 0.00000 -0.00000 -0.00000 1.90138 A11 1.92961 0.00000 0.00000 -0.00000 -0.00000 1.92961 A12 1.92125 0.00000 0.00000 0.00000 0.00000 1.92125 A13 1.91053 -0.00000 0.00000 -0.00000 -0.00000 1.91053 A14 1.92867 -0.00000 0.00000 -0.00000 -0.00000 1.92867 A15 1.94042 -0.00000 0.00000 -0.00000 -0.00000 1.94042 A16 1.94841 0.00000 0.00000 0.00000 0.00000 1.94841 A17 1.85779 -0.00000 0.00000 0.00000 0.00000 1.85779 A18 1.92060 -0.00000 0.00000 -0.00000 -0.00000 1.92060 A19 1.91218 0.00000 0.00000 -0.00000 -0.00000 1.91218 A20 1.88230 -0.00000 0.00000 0.00000 0.00000 1.88230 A21 1.92779 -0.00000 0.00000 -0.00000 -0.00000 1.92779 A22 1.89952 0.00000 0.00000 0.00000 0.00000 1.89952 A23 1.87792 0.00000 0.00000 0.00000 0.00000 1.87792 A24 1.89321 0.00000 0.00000 -0.00000 -0.00000 1.89321 A25 1.95321 0.00000 0.00000 0.00000 0.00000 1.95321 A26 1.91160 -0.00000 0.00000 0.00000 0.00000 1.91160 A27 2.13273 0.00000 0.00000 -0.00000 -0.00000 2.13273 A28 2.11511 -0.00000 0.00000 -0.00000 -0.00000 2.11511 A29 2.03535 0.00000 0.00000 0.00000 0.00000 2.03535 A30 1.91670 -0.00000 0.00000 -0.00000 -0.00000 1.91670 A31 1.92914 -0.00000 0.00000 0.00000 0.00000 1.92914 A32 1.91892 -0.00000 0.00000 -0.00000 -0.00000 1.91892 A33 1.90342 0.00000 0.00000 0.00000 0.00000 1.90342 A34 1.89931 0.00000 0.00000 0.00000 0.00000 1.89931 A35 1.89591 0.00000 0.00000 0.00000 0.00000 1.89591 A36 1.98871 0.00000 0.00000 0.00000 0.00000 1.98871 A37 2.11410 0.00000 0.00000 0.00000 0.00000 2.11410 A38 2.18037 -0.00000 0.00000 -0.00000 -0.00000 2.18037 A39 2.07456 0.00000 0.00000 0.00000 0.00000 2.07456 A40 2.04856 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2.11012 A59 2.25167 0.00000 0.00000 -0.00000 -0.00000 2.25166 A60 2.06680 -0.00000 0.00000 -0.00000 -0.00000 2.06680 A61 2.08225 0.00000 0.00000 0.00000 0.00000 2.08225 A62 2.13413 0.00000 0.00000 0.00000 0.00000 2.13413 A63 2.11840 0.00000 0.00000 -0.00000 -0.00000 2.11840 A64 2.08476 0.00000 0.00000 -0.00000 -0.00000 2.08476 A65 2.08003 -0.00000 0.00000 0.00000 0.00000 2.08003 A66 2.00136 0.00000 0.00000 0.00000 0.00000 2.00136 A67 2.12466 -0.00000 0.00000 -0.00000 -0.00000 2.12466 A68 2.15715 -0.00000 0.00000 -0.00000 -0.00000 2.15715 A69 2.10624 -0.00000 0.00000 -0.00000 -0.00000 2.10624 A70 2.09957 -0.00000 0.00000 -0.00000 -0.00000 2.09957 A71 2.07730 0.00000 0.00000 0.00000 0.00000 2.07730 A72 2.10530 -0.00000 0.00000 -0.00000 -0.00000 2.10530 A73 2.07632 -0.00000 0.00000 -0.00000 -0.00000 2.07632 A74 2.10155 0.00000 0.00000 0.00000 0.00000 2.10155 A75 2.08706 0.00000 0.00000 -0.00000 -0.00000 2.08706 A76 2.10303 -0.00000 0.00000 -0.00000 -0.00000 2.10303 A77 2.09307 0.00000 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0.00000 0.00000 0.00000 0.02184 D103 0.00828 -0.00000 0.00000 0.00000 0.00000 0.00828 D104 -3.11988 0.00000 0.00000 0.00000 0.00000 -3.11988 D105 3.13486 -0.00000 0.00000 -0.00000 -0.00000 3.13486 D106 -0.00403 0.00000 0.00000 -0.00000 -0.00000 -0.00403 D107 -0.00661 -0.00000 0.00000 -0.00000 -0.00000 -0.00661 D108 3.13769 0.00000 0.00000 -0.00000 -0.00000 3.13769 D109 -0.00445 0.00000 0.00000 -0.00000 -0.00000 -0.00445 D110 -3.13934 0.00000 0.00000 0.00000 0.00000 -3.13934 D111 3.12388 -0.00000 0.00000 -0.00000 -0.00000 3.12388 D112 -0.01101 -0.00000 0.00000 -0.00000 -0.00000 -0.01101 D113 0.00115 0.00000 0.00000 0.00000 0.00000 0.00115 D114 -3.13882 0.00000 0.00000 0.00000 0.00000 -3.13882 D115 3.14000 -0.00000 0.00000 0.00000 0.00000 3.14000 D116 0.00003 -0.00000 0.00000 0.00000 0.00000 0.00003 D117 -0.00112 -0.00000 0.00000 -0.00000 -0.00000 -0.00112 D118 -3.13950 -0.00000 0.00000 0.00000 0.00000 -3.13950 D119 3.13381 -0.00000 0.00000 -0.00000 -0.00000 3.13380 D120 -0.00457 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Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000057 0.000006 NO RMS Displacement 0.000009 0.000004 NO Predicted change in Energy=-1.392486D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.754068 -1.556144 2.612431 2 9 0 -3.553500 -0.916314 1.743571 3 9 0 -6.941336 -0.984610 -1.483176 4 8 0 -0.784393 0.301701 -1.226872 5 7 0 -2.197477 2.004089 0.781218 6 7 0 1.567657 -1.039562 0.239331 7 7 0 -1.989661 2.741073 -0.329341 8 7 0 -3.821818 3.467808 0.764190 9 7 0 8.692215 0.789789 -1.727331 10 6 0 -1.505907 -0.181833 -0.120049 11 6 0 -0.868393 -1.541084 0.287599 12 6 0 -1.382553 0.832748 1.042199 13 6 0 -2.976640 -0.398239 -0.489563 14 6 0 -0.781962 -2.492234 -0.908650 15 6 0 0.496943 -1.353660 0.898279 16 6 0 -3.934257 -0.760061 0.455889 17 6 0 -3.422260 -0.242398 -1.802745 18 6 0 2.666618 -0.934878 1.068266 19 6 0 -5.270398 -0.963014 0.158354 20 6 0 -4.754776 -0.437311 -2.155097 21 6 0 -3.298952 2.440001 1.411348 22 6 0 2.412615 -1.177112 2.390782 23 6 0 -5.654069 -0.794289 -1.163516 24 6 0 3.971122 -0.574311 0.481715 25 6 0 -2.987406 3.607759 -0.294702 26 6 0 5.155691 -0.667670 1.224264 27 6 0 4.030133 -0.128819 -0.844955 28 6 0 6.372315 -0.315692 0.661861 29 6 0 5.242497 0.224152 -1.418397 30 6 0 6.417059 0.132560 -0.663783 31 6 0 7.677350 0.496634 -1.253077 32 1 0 -1.521971 -1.972910 1.052887 33 1 0 -0.337309 1.141091 1.123186 34 1 0 -1.711336 0.407169 1.990213 35 1 0 -0.120404 -2.072930 -1.667332 36 1 0 -1.770854 -2.649581 -1.345242 37 1 0 -0.384171 -3.457684 -0.588960 38 1 0 -1.022315 1.238092 -1.344980 39 1 0 -2.696929 0.030374 -2.560240 40 1 0 -5.980193 -1.239409 0.927729 41 1 0 -5.097964 -0.317325 -3.175454 42 1 0 -3.666346 1.987480 2.321948 43 1 0 3.091414 -1.146306 3.230071 44 1 0 -3.109537 4.364479 -1.056168 45 1 0 5.133598 -1.029496 2.246477 46 1 0 3.112416 -0.061424 -1.417187 47 1 0 7.287289 -0.391067 1.238448 48 1 0 5.285687 0.571185 -2.444660 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.440658 0.000000 3 F 8.736126 4.679102 0.000000 4 O 4.534170 4.239699 6.295096 0.000000 5 N 4.973954 3.360607 6.046818 2.987868 0.000000 6 N 2.561325 5.338930 8.681764 3.079104 4.871723 7 N 5.886267 4.485425 6.303264 2.865095 1.348952 8 N 7.042359 4.500190 5.882693 4.818145 2.186606 9 N 9.346181 12.841942 15.735820 9.502357 11.240673 10 C 3.802981 2.864468 5.660959 1.406928 2.463495 11 C 2.835040 3.117690 6.350271 2.386741 3.818164 12 C 3.568975 2.874744 6.370273 2.405928 1.450604 13 C 4.988116 2.363907 4.129154 2.416504 2.827217 14 C 3.953943 4.147194 6.367173 2.812000 5.007620 15 C 1.745116 4.160755 7.818921 2.983003 4.306748 16 C 5.221572 1.351856 3.585097 3.725677 3.280666 17 C 6.217831 3.612166 3.610664 2.754273 3.636435 18 C 2.535402 6.256696 9.941082 4.325073 5.690285 19 C 6.532112 2.337270 2.342461 4.862366 4.316770 20 C 7.370786 4.107569 2.352033 4.143873 4.595885 21 C 5.817108 3.382309 5.776954 4.225582 1.341764 22 C 1.715684 6.006782 10.126253 5.049274 5.827837 23 C 7.476793 3.588654 1.339948 4.991889 4.853962 24 C 3.981631 7.637354 11.095534 5.128507 6.692493 25 C 7.008276 4.994222 6.175426 4.080714 2.086467 26 C 4.700071 8.728202 12.400352 6.498641 7.836049 27 C 4.972260 8.051838 11.023286 4.848800 6.780624 28 C 6.075207 10.002632 13.501923 7.427446 8.879018 29 C 6.289914 9.416383 12.243818 6.030430 7.959880 30 C 6.756830 10.310554 13.430048 7.225412 8.933133 31 C 8.190719 11.709326 14.695340 8.464028 10.194262 32 H 2.790381 2.391767 6.064476 3.303812 4.043097 33 H 3.268644 3.868033 7.411134 2.535199 2.078926 34 H 3.212471 2.281668 6.430737 3.349625 2.061106 35 H 4.398652 4.975758 6.909665 2.504747 5.189577 36 H 4.820167 3.965199 5.433694 3.114030 5.134246 37 H 3.893629 4.684432 7.064852 3.834068 5.915778 38 H 5.159883 4.537346 6.324106 0.973337 2.547248 39 H 6.417394 4.489178 4.495025 2.347186 3.912843 40 H 6.949016 2.580471 2.607907 5.832124 4.985047 41 H 8.323495 5.190468 2.589806 4.773579 5.427434 42 H 5.672893 2.962984 5.834197 4.872539 2.128780 43 H 2.452067 6.813036 11.085888 6.081361 6.625273 44 H 7.964913 5.993532 6.593768 4.684187 3.127184 45 H 4.426235 8.702378 12.637893 6.989910 8.068102 46 H 4.902429 7.426686 10.096264 3.918315 6.106905 47 H 6.777035 10.865254 14.498735 8.468163 9.793192 48 H 7.115846 9.893693 12.363052 6.196895 8.273889 6 7 8 9 10 6 N 0.000000 7 N 5.222174 0.000000 8 N 7.045446 2.254052 0.000000 9 N 7.614040 10.948258 13.037656 0.000000 10 C 3.211176 2.970050 4.411939 10.369624 0.000000 11 C 2.487609 4.469309 5.834283 10.044807 1.555687 12 C 3.585231 2.427221 3.601506 10.448593 1.547711 13 C 4.646851 3.294704 4.151209 11.794307 1.531806 14 C 2.991460 5.402003 6.896464 10.059918 2.546358 15 C 1.295877 4.945410 6.474274 8.868522 2.534083 16 C 5.513264 4.081174 4.240586 12.907218 2.561823 17 C 5.450213 3.622756 4.529286 12.158602 2.550989 18 C 1.380509 6.094821 7.847031 6.862773 4.403309 19 C 6.838963 4.972056 4.700809 14.197982 3.854756 20 C 6.787427 4.591445 4.964132 13.509639 3.842115 21 C 6.096299 2.198837 1.322343 12.504503 3.526216 22 C 2.315515 6.490860 7.942873 7.762791 4.759166 23 C 7.360807 5.159702 5.023810 14.444482 4.321016 24 C 2.460051 6.868807 8.783418 5.387891 5.523948 25 C 6.529271 1.322059 1.355390 12.099873 4.072634 26 C 3.739302 8.067792 9.894923 4.831470 6.813230 27 C 2.840583 6.688801 8.785113 4.832953 5.583550 28 C 4.877218 8.958177 10.874083 3.508884 7.918060 29 C 4.224865 7.734665 9.871514 3.509408 6.884147 30 C 5.070126 8.808469 10.862669 2.596039 7.947822 31 C 6.474220 9.967040 12.046912 1.157933 9.277730 32 H 3.328485 4.934665 5.913887 10.940370 2.141026 33 H 3.027432 2.720302 4.205269 9.475292 2.159024 34 H 3.988786 3.302257 3.914687 11.054429 2.200530 35 H 2.748229 5.334694 7.093134 9.266122 2.808906 36 H 4.030967 5.489907 6.788122 11.020485 2.767865 37 H 3.216055 6.408555 7.849259 10.085519 3.494190 38 H 3.795485 2.055780 4.154208 9.732382 1.936622 39 H 5.212395 3.581204 4.912551 11.444783 2.723619 40 H 7.581813 5.774843 5.181045 15.048141 4.715458 41 H 7.524154 5.207274 5.610399 13.910133 4.717704 42 H 6.394925 3.226222 2.154566 13.060060 3.916218 43 H 3.358237 7.321096 8.669682 7.726142 5.769651 44 H 7.263479 2.101868 2.150597 12.349503 4.910897 45 H 4.092024 8.461255 10.130271 5.636018 7.099436 46 H 2.467202 5.921874 8.080686 5.652868 4.798538 47 H 5.842343 9.916152 11.769796 3.487704 8.899977 48 H 4.860253 7.881223 10.081359 3.488091 7.217798 11 12 13 14 15 11 C 0.000000 12 C 2.543395 0.000000 13 C 2.520869 2.530363 0.000000 14 C 1.530741 3.901541 3.062199 0.000000 15 C 1.507383 2.886797 3.860663 2.489366 0.000000 16 C 3.168255 3.064636 1.393493 3.846992 4.492617 17 C 3.546598 3.661973 1.395461 3.582225 4.887800 18 C 3.670590 4.418254 5.878875 4.269223 2.216249 19 C 4.441679 4.372788 2.449508 4.860357 5.827720 20 C 4.721129 4.817431 2.436658 4.643231 6.143563 21 C 4.797860 2.528263 3.431173 6.003713 5.391096 22 C 3.914188 4.501279 6.160122 4.777146 2.434857 23 C 5.056297 5.075261 2.789210 5.165791 6.511440 24 C 4.938951 5.563793 7.017534 5.310683 3.584805 25 C 5.598202 3.473261 4.010748 6.515430 6.178961 26 C 6.158716 6.710666 8.315324 6.567654 4.720251 27 C 5.222330 5.812326 7.020952 5.361534 4.125836 28 C 7.353197 7.848665 9.419955 7.641173 5.971035 29 C 6.585549 7.093392 8.294837 6.628175 5.511511 30 C 7.535518 8.014648 9.410297 7.666512 6.300528 31 C 8.919400 9.352171 10.718734 8.978414 7.720761 32 H 1.095127 2.809140 2.640985 2.159846 2.117401 33 H 2.859077 1.092781 3.454934 4.186541 2.640141 34 H 2.721238 1.089930 2.898097 4.204008 3.028091 35 H 2.159654 4.168638 3.514231 1.090446 2.735110 36 H 2.170109 4.239961 2.693446 1.092373 3.443212 37 H 2.162448 4.697366 4.011357 1.092032 2.723079 38 H 3.226891 2.447998 2.688625 3.763440 3.749338 39 H 3.731382 3.917774 2.132991 3.571890 4.906906 40 H 5.160550 5.044327 3.426020 5.653624 6.478211 41 H 5.601749 5.737206 3.423532 5.338211 6.998020 42 H 4.941445 2.861272 3.751259 6.230913 5.524765 43 H 4.949148 5.359088 7.156575 5.826112 3.494499 44 H 6.457872 4.456315 4.798144 7.242505 7.037306 45 H 6.334257 6.883201 8.582561 6.862090 4.839554 46 H 4.576301 5.201237 6.168512 4.618834 3.724507 47 H 8.291068 8.757991 10.408378 8.610328 6.866665 48 H 7.056885 7.529411 8.545657 6.968518 6.149174 16 17 18 19 20 16 C 0.000000 17 C 2.373087 0.000000 18 C 6.631524 6.767324 0.000000 19 C 1.383832 2.789410 7.989052 0.000000 20 C 2.755843 1.392028 8.106463 2.427815 0.000000 21 C 3.399546 4.188181 6.862618 4.127602 4.808105 22 C 6.648348 7.246042 1.368299 8.003641 8.519614 23 C 2.362499 2.386245 8.615942 1.386727 1.385422 24 C 7.907603 7.745387 1.475053 9.255342 9.116625 25 C 4.531861 4.157764 7.379784 5.129257 4.790329 26 C 9.122833 9.106310 2.508230 10.484594 10.473324 27 C 8.094576 7.514548 2.483811 9.391613 8.887422 28 C 10.318203 10.100166 3.778987 11.671560 11.478772 29 C 9.417772 8.685817 3.763243 10.696563 10.046180 30 C 10.449889 9.912116 4.266758 11.767448 11.285330 31 C 11.803782 11.137758 5.704848 13.105987 12.499746 32 H 2.765237 3.841927 4.315324 3.983816 4.806273 33 H 4.122827 4.471246 3.651882 5.449177 5.722981 34 H 2.942440 4.211381 4.670927 4.230843 5.211456 35 H 4.558198 3.777756 4.067696 5.575615 4.938682 36 H 3.390379 2.954823 5.334453 4.165587 3.801815 37 H 4.579518 4.587082 4.291650 5.536883 5.538739 38 H 3.964234 2.856771 4.914649 5.015086 4.170675 39 H 3.354520 1.083656 6.547168 3.873024 2.148861 40 H 2.153663 3.872020 8.653314 1.082655 3.413037 41 H 3.838864 2.167470 8.870133 3.400136 1.083191 42 H 3.332107 4.695213 7.086489 3.994939 5.206556 43 H 7.563420 8.280956 2.213268 8.910047 9.542820 44 H 5.406237 4.677446 8.121599 5.875932 5.193423 45 H 9.246880 9.498338 2.735530 10.611682 10.839948 46 H 7.324760 6.548542 2.671916 8.577107 7.910658 47 H 11.254850 11.133975 4.655673 12.617022 12.511180 48 H 9.756679 8.769397 4.633400 10.980000 10.095139 21 22 23 24 25 21 C 0.000000 22 C 6.831163 0.000000 23 C 4.757850 8.823321 0.000000 24 C 7.924914 2.537095 9.767266 0.000000 25 C 2.090772 7.698508 5.219574 8.155589 0.000000 26 C 9.009639 3.024030 11.071063 1.401177 9.321833 27 C 8.087350 3.766334 9.712266 1.400713 7.969357 28 C 10.084095 4.405727 12.173536 2.421789 10.193765 29 C 9.266811 4.947890 10.947024 2.421644 8.968990 30 C 10.199574 5.203957 12.116968 2.791852 10.032805 31 C 11.461022 6.617897 13.394075 4.229958 11.150542 32 H 4.770737 4.231338 4.834856 5.697051 5.925146 33 H 3.246772 3.813522 6.102675 4.681524 3.888170 34 H 2.643485 4.435918 5.189861 5.960638 4.134364 35 H 6.320441 4.866925 5.701772 4.858482 6.509534 36 H 5.986461 5.798918 4.307492 6.372975 6.460490 37 H 6.876035 4.679944 5.932589 5.331863 7.535509 38 H 3.771605 5.620308 5.061289 5.617476 3.252689 39 H 4.684254 7.216514 3.372771 7.354049 4.244375 40 H 4.578318 8.519603 2.162821 9.983485 5.826332 41 H 5.646064 9.387812 2.141177 9.782088 5.306550 42 H 1.081178 6.853696 4.882392 8.263180 3.151686 43 H 7.550240 1.079872 9.793416 2.941858 8.483938 44 H 3.134985 8.548968 5.753179 8.768835 1.080451 45 H 9.156568 2.728802 11.316233 2.161696 9.690842 46 H 7.440657 4.029281 8.800722 2.146220 7.206296 47 H 10.959623 5.070324 13.168553 3.406345 11.131510 48 H 9.594649 5.890041 11.098834 3.406452 9.071227 26 27 28 29 30 26 C 0.000000 27 C 2.416383 0.000000 28 C 1.385771 2.791278 0.000000 29 C 2.790437 1.386813 2.428044 0.000000 30 C 2.407517 2.408020 1.400094 1.399081 0.000000 31 C 3.721772 3.722895 2.455601 2.455624 1.438107 32 H 6.806187 6.150474 8.075829 7.529432 8.390956 33 H 5.784020 4.955886 6.881431 6.199569 7.059170 34 H 6.992711 6.425724 8.223895 7.746477 8.555110 35 H 6.178451 4.656482 7.118175 5.839457 6.972067 36 H 7.649010 6.344760 8.705556 7.579630 8.674481 37 H 6.462354 5.534704 7.555578 6.775195 7.691045 38 H 6.957061 5.257918 7.818069 6.346757 7.551855 39 H 8.744906 6.944128 9.630830 8.023456 9.309768 40 H 11.154494 10.226556 12.389851 11.558334 12.574064 41 H 11.163230 9.422787 12.095135 10.502646 11.794348 42 H 9.278096 8.587420 10.432411 9.821761 10.678500 43 H 2.917806 4.303755 4.248521 5.302223 5.278022 44 H 9.941674 8.438556 10.712662 9.328986 10.431641 45 H 1.084585 3.403792 2.134231 3.874893 3.386334 46 H 3.394079 1.083604 3.874795 2.149139 3.394984 47 H 2.149517 3.875359 1.084118 3.408592 2.156378 48 H 3.874618 2.150693 3.408487 1.084211 2.154975 31 32 33 34 35 31 C 0.000000 32 H 9.800184 0.000000 33 H 8.384313 3.332472 0.000000 34 H 9.933497 2.564998 1.782786 0.000000 35 H 8.220659 3.061696 4.261921 4.696764 0.000000 36 H 9.958701 2.504166 4.745249 4.524657 1.777711 37 H 9.003655 2.488936 4.907379 4.832244 1.774825 38 H 8.731688 4.038558 2.563296 3.505523 3.446770 39 H 10.466697 4.295155 4.513217 4.671187 3.443786 40 H 13.939091 4.519894 6.127571 4.697152 6.462680 41 H 12.944756 5.779927 6.577927 6.219185 5.489325 42 H 11.986779 4.679054 3.638116 2.535645 6.706340 43 H 6.620323 5.167855 4.628963 5.197782 5.929499 44 H 11.461061 6.865201 4.777558 5.186107 7.123811 45 H 4.587660 6.827245 5.991999 6.998771 6.634092 46 H 4.601846 5.588612 4.449735 5.924402 3.815737 47 H 2.673548 8.952079 7.777872 9.065185 8.133027 48 H 2.673103 8.065325 6.683742 8.285731 6.068065 36 37 38 39 40 36 H 0.000000 37 H 1.774228 0.000000 38 H 3.959080 4.798865 0.000000 39 H 3.084801 4.626159 2.395782 0.000000 40 H 4.987336 6.207782 5.990307 4.955613 0.000000 41 H 4.456316 6.226689 4.730842 2.502868 4.297054 42 H 6.208342 6.992558 4.582450 5.348438 4.208390 43 H 6.843608 5.657486 6.598425 8.271469 9.359675 44 H 7.146515 8.296514 3.770173 4.606185 6.601521 45 H 7.949627 6.661949 7.479023 9.249054 11.193726 46 H 5.527211 4.944356 4.334738 5.921443 9.463711 47 H 9.686398 8.461375 8.853123 10.690756 13.298208 48 H 7.834337 7.198799 6.437776 8.001750 11.898375 41 42 43 44 45 41 H 0.000000 42 H 6.130505 0.000000 43 H 10.429951 7.504174 0.000000 44 H 5.510400 4.167953 9.337687 0.000000 45 H 11.601266 9.303056 2.269717 10.389981 0.000000 46 H 8.400436 8.008168 4.772256 7.644060 4.294738 47 H 13.148478 11.261154 4.705563 11.660809 2.462133 48 H 10.447187 10.240378 6.321961 9.316479 4.959040 46 47 48 46 H 0.000000 47 H 4.958894 0.000000 48 H 2.485760 4.300886 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2893852 0.0618055 0.0598614 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3108.1293671323 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : TetraHydroFuran, Eps= 7.425700 Eps(inf)= 1.974025 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-44069.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= 41270043. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 1876. Iteration 1 A*A^-1 deviation from orthogonality is 2.22D-15 for 3603 846. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 1876. Iteration 1 A^-1*A deviation from orthogonality is 2.44D-15 for 3368 2810. Error on total polarization charges = 0.00945 SCF Done: E(RM062X) = -1794.88001253 A.U. after 4 cycles NFock= 4 Conv=0.17D-08 -V/T= 2.0070 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000558 -0.000003114 -0.000001881 2 9 0.000000369 -0.000002430 -0.000000368 3 9 -0.000000164 0.000001266 0.000000055 4 8 -0.000000241 0.000001399 0.000000649 5 7 -0.000000160 -0.000001158 0.000003044 6 7 0.000000058 -0.000000159 -0.000001428 7 7 -0.000000235 0.000000206 0.000003695 8 7 -0.000000040 -0.000001365 0.000005091 9 7 -0.000000410 0.000002721 -0.000000338 10 6 -0.000000009 -0.000000007 0.000000098 11 6 0.000000115 -0.000000369 -0.000001645 12 6 0.000000167 -0.000001500 0.000001341 13 6 -0.000000040 0.000000347 0.000000190 14 6 0.000000028 0.000001018 -0.000002818 15 6 0.000000258 -0.000001138 -0.000001673 16 6 0.000000155 -0.000000860 -0.000000271 17 6 -0.000000261 0.000001925 0.000000403 18 6 0.000000341 -0.000001099 -0.000001428 19 6 0.000000043 -0.000000618 -0.000000247 20 6 -0.000000326 0.000002252 0.000000345 21 6 0.000000001 -0.000001870 0.000003590 22 6 0.000000469 -0.000002807 -0.000001724 23 6 -0.000000160 0.000000942 0.000000188 24 6 0.000000166 -0.000000313 -0.000001217 25 6 -0.000000387 0.000000160 0.000005049 26 6 0.000000155 -0.000001120 -0.000001565 27 6 -0.000000158 0.000001291 -0.000000681 28 6 0.000000086 -0.000000373 -0.000001190 29 6 -0.000000349 0.000002097 -0.000000562 30 6 -0.000000154 0.000001275 -0.000000798 31 6 -0.000000026 0.000002184 -0.000000657 32 1 0.000000320 -0.000001427 -0.000002035 33 1 0.000000111 -0.000001405 0.000001577 34 1 0.000000288 -0.000002581 0.000000882 35 1 -0.000000125 0.000002006 -0.000002399 36 1 -0.000000015 0.000001482 -0.000002828 37 1 0.000000172 0.000000656 -0.000004054 38 1 -0.000000329 0.000001552 0.000001790 39 1 -0.000000429 0.000002909 0.000000591 40 1 0.000000261 -0.000001612 -0.000000415 41 1 -0.000000512 0.000003475 0.000000554 42 1 0.000000262 -0.000003126 0.000003092 43 1 0.000000609 -0.000003739 -0.000001817 44 1 -0.000000509 0.000001037 0.000005962 45 1 0.000000454 -0.000002339 -0.000002004 46 1 -0.000000234 0.000001927 -0.000000495 47 1 0.000000264 -0.000000955 -0.000001556 48 1 -0.000000439 0.000003354 -0.000000092 ------------------------------------------------------------------- Cartesian Forces: Max 0.000005962 RMS 0.000001631 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000240 RMS 0.000000049 Search for a local minimum. Step number 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 60 DE= -3.82D-11 DEPred=-1.39D-12 R= 2.74D+01 Trust test= 2.74D+01 RLast= 3.20D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 -1 0 0 -1 0 -1 0 0 -1 -1 0 -1 0 0 -1 -1 0 0 ITU= -1 0 -1 -1 0 0 -1 0 0 -1 -1 -1 0 -1 0 0 -1 -1 0 -1 ITU= -1 0 0 0 0 0 -1 0 0 0 0 0 -1 1 1 0 1 0 0 0 Eigenvalues --- 0.00125 0.00265 0.00356 0.00492 0.00564 Eigenvalues --- 0.00911 0.00925 0.01292 0.01476 0.01499 Eigenvalues --- 0.01572 0.01821 0.01932 0.02087 0.02101 Eigenvalues --- 0.02147 0.02153 0.02182 0.02187 0.02195 Eigenvalues --- 0.02199 0.02204 0.02215 0.02237 0.02242 Eigenvalues --- 0.02269 0.02275 0.02282 0.02304 0.02484 Eigenvalues --- 0.02504 0.02619 0.02805 0.02934 0.04050 Eigenvalues --- 0.04884 0.05160 0.05283 0.05625 0.05648 Eigenvalues --- 0.05720 0.05836 0.06504 0.06707 0.07075 Eigenvalues --- 0.07733 0.08414 0.08518 0.09248 0.12445 Eigenvalues --- 0.13903 0.14926 0.15374 0.15931 0.15985 Eigenvalues --- 0.16000 0.16001 0.16004 0.16005 0.16009 Eigenvalues --- 0.16013 0.16043 0.16102 0.16243 0.17289 Eigenvalues --- 0.17487 0.19750 0.20434 0.21303 0.22028 Eigenvalues --- 0.22497 0.22742 0.23197 0.23882 0.24095 Eigenvalues --- 0.24204 0.24390 0.24897 0.24999 0.25109 Eigenvalues --- 0.25345 0.25488 0.25977 0.26746 0.27569 Eigenvalues --- 0.28234 0.28854 0.29627 0.30592 0.31528 Eigenvalues --- 0.32577 0.33569 0.33848 0.34117 0.34476 Eigenvalues --- 0.34564 0.34571 0.34697 0.34895 0.35134 Eigenvalues --- 0.35449 0.35475 0.35527 0.35579 0.35632 Eigenvalues --- 0.35655 0.35719 0.35928 0.36096 0.36307 Eigenvalues --- 0.37112 0.39453 0.40533 0.42105 0.42429 Eigenvalues --- 0.42948 0.43390 0.44329 0.45981 0.46273 Eigenvalues --- 0.46512 0.46900 0.47347 0.47477 0.47669 Eigenvalues --- 0.48015 0.48638 0.49624 0.50366 0.52367 Eigenvalues --- 0.52861 0.53266 0.54868 0.56597 0.60651 Eigenvalues --- 0.63701 0.65319 1.29061 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 60 59 58 57 56 55 54 53 52 51 RFO step: Lambda=-4.31603389D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.25327288D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00006567 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29779 0.00000 0.00000 -0.00000 -0.00000 3.29779 R2 3.24217 -0.00000 0.00000 -0.00000 -0.00000 3.24217 R3 2.55464 0.00000 0.00000 0.00000 0.00000 2.55464 R4 2.53213 -0.00000 0.00000 -0.00000 -0.00000 2.53213 R5 2.65871 -0.00000 0.00000 -0.00000 -0.00000 2.65871 R6 1.83934 0.00000 0.00000 -0.00000 -0.00000 1.83934 R7 2.54915 0.00000 0.00000 -0.00000 -0.00000 2.54915 R8 2.74124 0.00000 0.00000 0.00000 0.00000 2.74124 R9 2.53557 -0.00000 0.00000 0.00000 0.00000 2.53557 R10 2.44885 0.00000 0.00000 -0.00000 -0.00000 2.44885 R11 2.60878 0.00000 0.00000 0.00000 0.00000 2.60878 R12 2.49833 0.00000 0.00000 0.00000 0.00000 2.49833 R13 2.49887 -0.00000 0.00000 -0.00000 -0.00000 2.49887 R14 2.56132 -0.00000 0.00000 0.00000 0.00000 2.56132 R15 2.18818 -0.00000 0.00000 -0.00000 -0.00000 2.18818 R16 2.93982 -0.00000 0.00000 -0.00000 -0.00000 2.93982 R17 2.92475 -0.00000 0.00000 0.00000 0.00000 2.92475 R18 2.89469 -0.00000 0.00000 -0.00000 -0.00000 2.89469 R19 2.89268 0.00000 0.00000 0.00000 0.00000 2.89268 R20 2.84854 0.00000 0.00000 0.00000 0.00000 2.84854 R21 2.06949 0.00000 0.00000 0.00000 0.00000 2.06949 R22 2.06506 0.00000 0.00000 0.00000 0.00000 2.06506 R23 2.05967 -0.00000 0.00000 -0.00000 -0.00000 2.05967 R24 2.63332 -0.00000 0.00000 -0.00000 -0.00000 2.63332 R25 2.63704 0.00000 0.00000 -0.00000 -0.00000 2.63704 R26 2.06065 -0.00000 0.00000 -0.00000 -0.00000 2.06065 R27 2.06429 -0.00000 0.00000 0.00000 0.00000 2.06429 R28 2.06364 0.00000 0.00000 0.00000 0.00000 2.06364 R29 2.61506 0.00000 0.00000 -0.00000 -0.00000 2.61506 R30 2.63055 0.00000 0.00000 0.00000 0.00000 2.63055 R31 2.04781 0.00000 0.00000 0.00000 0.00000 2.04781 R32 2.58571 -0.00000 0.00000 0.00000 0.00000 2.58571 R33 2.78745 -0.00000 0.00000 0.00000 0.00000 2.78745 R34 2.62054 -0.00000 0.00000 -0.00000 -0.00000 2.62054 R35 2.04592 -0.00000 0.00000 -0.00000 -0.00000 2.04592 R36 2.61807 0.00000 0.00000 0.00000 0.00000 2.61807 R37 2.04693 0.00000 0.00000 0.00000 0.00000 2.04693 R38 2.04313 -0.00000 0.00000 -0.00000 -0.00000 2.04313 R39 2.04066 -0.00000 0.00000 -0.00000 -0.00000 2.04066 R40 2.64784 -0.00000 0.00000 0.00000 0.00000 2.64784 R41 2.64696 0.00000 0.00000 0.00000 0.00000 2.64696 R42 2.04176 0.00000 0.00000 0.00000 0.00000 2.04176 R43 2.61873 0.00000 0.00000 -0.00000 -0.00000 2.61873 R44 2.04957 -0.00000 0.00000 -0.00000 -0.00000 2.04957 R45 2.62070 0.00000 0.00000 0.00000 0.00000 2.62070 R46 2.04771 0.00000 0.00000 -0.00000 -0.00000 2.04771 R47 2.64579 0.00000 0.00000 0.00000 0.00000 2.64579 R48 2.04869 0.00000 0.00000 0.00000 0.00000 2.04869 R49 2.64388 0.00000 0.00000 -0.00000 -0.00000 2.64388 R50 2.04886 0.00000 0.00000 0.00000 0.00000 2.04886 R51 2.71763 0.00000 0.00000 0.00000 0.00000 2.71763 A1 1.56070 0.00000 0.00000 0.00000 0.00000 1.56070 A2 1.87626 0.00000 0.00000 -0.00000 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0.00000 0.00000 0.00000 1.92779 A22 1.89952 -0.00000 0.00000 0.00000 0.00000 1.89952 A23 1.87792 -0.00000 0.00000 -0.00000 -0.00000 1.87792 A24 1.89321 -0.00000 0.00000 -0.00000 -0.00000 1.89321 A25 1.95321 -0.00000 0.00000 0.00000 0.00000 1.95321 A26 1.91160 0.00000 0.00000 -0.00000 -0.00000 1.91160 A27 2.13273 0.00000 0.00000 0.00000 0.00000 2.13273 A28 2.11511 -0.00000 0.00000 -0.00000 -0.00000 2.11511 A29 2.03535 -0.00000 0.00000 -0.00000 -0.00000 2.03535 A30 1.91670 -0.00000 0.00000 0.00000 0.00000 1.91670 A31 1.92914 0.00000 0.00000 0.00000 0.00000 1.92914 A32 1.91892 0.00000 0.00000 0.00000 0.00000 1.91892 A33 1.90342 -0.00000 0.00000 -0.00000 -0.00000 1.90342 A34 1.89931 -0.00000 0.00000 -0.00000 -0.00000 1.89931 A35 1.89591 -0.00000 0.00000 -0.00000 -0.00000 1.89591 A36 1.98871 -0.00000 0.00000 -0.00000 -0.00000 1.98871 A37 2.11410 -0.00000 0.00000 0.00000 0.00000 2.11410 A38 2.18037 0.00000 0.00000 0.00000 0.00000 2.18037 A39 2.07456 -0.00000 0.00000 -0.00000 -0.00000 2.07456 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1.05604 0.00000 0.00000 0.00000 0.00000 1.05604 D12 3.12598 -0.00000 0.00000 0.00000 0.00000 3.12598 D13 1.96515 0.00000 0.00000 0.00000 0.00000 1.96515 D14 -2.24141 0.00000 0.00000 0.00000 0.00000 -2.24141 D15 -0.17148 0.00000 0.00000 0.00000 0.00000 -0.17147 D16 -0.02023 -0.00000 0.00000 -0.00000 -0.00000 -0.02023 D17 3.12802 0.00000 0.00000 0.00000 0.00000 3.12802 D18 -3.01888 -0.00000 0.00000 -0.00000 -0.00000 -3.01888 D19 0.12937 -0.00000 0.00000 0.00000 0.00000 0.12937 D20 -0.00433 -0.00000 0.00000 -0.00000 -0.00000 -0.00433 D21 3.13904 -0.00000 0.00000 -0.00001 -0.00001 3.13903 D22 -0.00073 0.00000 0.00000 0.00000 0.00000 -0.00073 D23 -3.13471 0.00000 0.00000 -0.00000 -0.00000 -3.13471 D24 -0.00427 -0.00000 0.00000 -0.00000 -0.00000 -0.00427 D25 3.13202 -0.00000 0.00000 -0.00000 -0.00000 3.13202 D26 0.01625 0.00000 0.00000 0.00000 0.00000 0.01625 D27 -3.13238 -0.00000 0.00000 -0.00000 -0.00000 -3.13238 D28 -0.00734 -0.00000 0.00000 -0.00000 -0.00000 -0.00734 D29 3.13967 -0.00000 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1.26008 D48 -3.04067 0.00000 0.00000 0.00000 0.00000 -3.04066 D49 0.10282 -0.00000 0.00000 0.00000 0.00000 0.10282 D50 1.18452 -0.00000 0.00000 0.00000 0.00000 1.18452 D51 -1.95519 -0.00000 0.00000 0.00000 0.00000 -1.95519 D52 -0.93424 0.00000 0.00000 0.00000 0.00000 -0.93423 D53 2.20925 0.00000 0.00000 0.00000 0.00000 2.20925 D54 1.10735 -0.00000 0.00000 -0.00000 -0.00000 1.10735 D55 -0.99353 -0.00000 0.00000 -0.00000 -0.00000 -0.99353 D56 -3.08649 -0.00000 0.00000 -0.00000 -0.00000 -3.08649 D57 -1.06053 0.00000 0.00000 -0.00000 -0.00000 -1.06053 D58 3.12178 0.00000 0.00000 -0.00000 -0.00000 3.12178 D59 1.02882 0.00000 0.00000 -0.00000 -0.00000 1.02881 D60 -3.12725 -0.00000 0.00000 -0.00000 -0.00000 -3.12725 D61 1.05506 -0.00000 0.00000 -0.00000 -0.00000 1.05506 D62 -1.03790 -0.00000 0.00000 -0.00000 -0.00000 -1.03790 D63 1.86212 -0.00000 0.00000 -0.00001 -0.00001 1.86211 D64 -1.28137 -0.00000 0.00000 -0.00000 -0.00000 -1.28137 D65 -2.25781 -0.00000 0.00000 -0.00001 -0.00001 -2.25782 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0.00000 0.00000 0.00000 -0.00732 D85 0.00540 0.00000 0.00000 -0.00000 -0.00000 0.00540 D86 -3.12624 -0.00000 0.00000 -0.00001 -0.00001 -3.12625 D87 3.13872 0.00000 0.00000 0.00000 0.00000 3.13872 D88 0.00708 -0.00000 0.00000 -0.00000 -0.00000 0.00707 D89 -2.95520 -0.00000 0.00000 -0.00011 -0.00011 -2.95531 D90 0.18652 -0.00000 0.00000 -0.00011 -0.00011 0.18641 D91 0.19498 -0.00000 0.00000 -0.00011 -0.00011 0.19486 D92 -2.94649 -0.00000 0.00000 -0.00011 -0.00011 -2.94660 D93 3.14089 0.00000 0.00000 0.00000 0.00000 3.14089 D94 -0.00129 0.00000 0.00000 -0.00000 -0.00000 -0.00129 D95 -0.00247 0.00000 0.00000 -0.00000 -0.00000 -0.00247 D96 3.13852 0.00000 0.00000 -0.00000 -0.00000 3.13852 D97 3.14013 -0.00000 0.00000 -0.00000 -0.00000 3.14013 D98 -0.00087 0.00000 0.00000 -0.00000 -0.00000 -0.00087 D99 -0.00175 0.00000 0.00000 0.00000 0.00000 -0.00175 D100 3.14044 0.00000 0.00000 0.00000 0.00000 3.14044 D101 -3.13318 0.00000 0.00000 -0.00000 -0.00000 -3.13319 D102 0.02184 -0.00000 0.00000 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0.00000 0.00000 -0.00457 D121 0.00277 0.00000 0.00000 -0.00000 -0.00000 0.00277 D122 3.14114 0.00000 0.00000 0.00000 0.00000 3.14114 D123 -3.14044 0.00000 0.00000 -0.00000 -0.00000 -3.14044 D124 -0.00206 0.00000 0.00000 0.00000 0.00000 -0.00206 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000429 0.000006 NO RMS Displacement 0.000066 0.000004 NO Predicted change in Energy=-3.555499D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.754064 -1.556158 2.612417 2 9 0 -3.553502 -0.916329 1.743560 3 9 0 -6.941334 -0.984592 -1.483192 4 8 0 -0.784393 0.301719 -1.226867 5 7 0 -2.197479 2.004081 0.781247 6 7 0 1.567658 -1.039563 0.239323 7 7 0 -1.989670 2.741077 -0.329304 8 7 0 -3.821822 3.467798 0.764245 9 7 0 8.692221 0.789767 -1.727338 10 6 0 -1.505907 -0.181828 -0.120050 11 6 0 -0.868393 -1.541084 0.287582 12 6 0 -1.382553 0.832738 1.042210 13 6 0 -2.976640 -0.398230 -0.489567 14 6 0 -0.781961 -2.492221 -0.908677 15 6 0 0.496943 -1.353666 0.898266 16 6 0 -3.934258 -0.760063 0.455879 17 6 0 -3.422258 -0.242376 -1.802748 18 6 0 2.666617 -0.934880 1.068260 19 6 0 -5.270398 -0.963012 0.158341 20 6 0 -4.754774 -0.437285 -2.155105 21 6 0 -3.298952 2.439983 1.411388 22 6 0 2.412610 -1.177122 2.390774 23 6 0 -5.654068 -0.794274 -1.163529 24 6 0 3.971123 -0.574313 0.481711 25 6 0 -2.987416 3.607761 -0.294650 26 6 0 5.155675 -0.667552 1.224301 27 6 0 4.030151 -0.128943 -0.844999 28 6 0 6.372300 -0.315579 0.661897 29 6 0 5.242516 0.224021 -1.418443 30 6 0 6.417062 0.132547 -0.663789 31 6 0 7.677355 0.496616 -1.253084 32 1 0 -1.521971 -1.972918 1.052865 33 1 0 -0.337309 1.141082 1.123198 34 1 0 -1.711331 0.407147 1.990220 35 1 0 -0.120402 -2.072908 -1.667354 36 1 0 -1.770852 -2.649565 -1.345271 37 1 0 -0.384168 -3.457674 -0.588997 38 1 0 -1.022320 1.238110 -1.344966 39 1 0 -2.696927 0.030405 -2.560240 40 1 0 -5.980195 -1.239415 0.927711 41 1 0 -5.097960 -0.317289 -3.175461 42 1 0 -3.666340 1.987452 2.321985 43 1 0 3.091406 -1.146328 3.230066 44 1 0 -3.109552 4.364491 -1.056107 45 1 0 5.133571 -1.029273 2.246550 46 1 0 3.112447 -0.061638 -1.417262 47 1 0 7.287262 -0.390860 1.238517 48 1 0 5.285721 0.570958 -2.444738 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.440655 0.000000 3 F 8.736124 4.679102 0.000000 4 O 4.534166 4.239698 6.295096 0.000000 5 N 4.973941 3.360601 6.046818 2.987870 0.000000 6 N 2.561324 5.338932 8.681764 3.079106 4.871725 7 N 5.886258 4.485416 6.303256 2.865097 1.348952 8 N 7.042344 4.500180 5.882695 4.818149 2.186606 9 N 9.346185 12.841948 15.735819 9.502361 11.240691 10 C 3.802976 2.864468 5.660959 1.406927 2.463495 11 C 2.835040 3.117691 6.350271 2.386742 3.818163 12 C 3.568964 2.874743 6.370274 2.405927 1.450604 13 C 4.988112 2.363907 4.129154 2.416503 2.827217 14 C 3.953946 4.147196 6.367173 2.812002 5.007621 15 C 1.745116 4.160756 7.818921 2.983004 4.306747 16 C 5.221569 1.351857 3.585097 3.725676 3.280663 17 C 6.217828 3.612165 3.610664 2.754272 3.636438 18 C 2.535403 6.256697 9.941082 4.325073 5.690281 19 C 6.532110 2.337271 2.342461 4.862365 4.316768 20 C 7.370783 4.107569 2.352033 4.143873 4.595888 21 C 5.817092 3.382302 5.776959 4.225585 1.341764 22 C 1.715683 6.006779 10.126251 5.049270 5.827826 23 C 7.476790 3.588654 1.339948 4.991889 4.853962 24 C 3.981632 7.637356 11.095534 5.128508 6.692494 25 C 7.008265 4.994211 6.175420 4.080718 2.086467 26 C 4.700071 8.728189 12.400350 6.498624 7.835994 27 C 4.972265 8.051857 11.023290 4.848827 6.780697 28 C 6.075207 10.002622 13.501920 7.427431 8.878974 29 C 6.289919 9.416400 12.243821 6.030454 7.959949 30 C 6.756834 10.310559 13.430048 7.225416 8.933146 31 C 8.190722 11.709331 14.695339 8.464032 10.194278 32 H 2.790381 2.391769 6.064476 3.303812 4.043094 33 H 3.268635 3.868034 7.411134 2.535196 2.078926 34 H 3.212455 2.281671 6.430743 3.349624 2.061105 35 H 4.398655 4.975759 6.909664 2.504749 5.189580 36 H 4.820170 3.965201 5.433695 3.114033 5.134248 37 H 3.893634 4.684435 7.064853 3.834070 5.915778 38 H 5.159879 4.537343 6.324100 0.973337 2.547251 39 H 6.417391 4.489178 4.495025 2.347186 3.912848 40 H 6.949015 2.580471 2.607907 5.832123 4.985043 41 H 8.323492 5.190469 2.589806 4.773579 5.427438 42 H 5.672873 2.962980 5.834209 4.872542 2.128780 43 H 2.452064 6.813032 11.085885 6.081358 6.625263 44 H 7.964903 5.993520 6.593758 4.684190 3.127184 45 H 4.426234 8.702355 12.637891 6.989882 8.068001 46 H 4.902435 7.426720 10.096272 3.918372 6.107041 47 H 6.777034 10.865235 14.498729 8.468139 9.793117 48 H 7.115852 9.893721 12.363057 6.196932 8.274001 6 7 8 9 10 6 N 0.000000 7 N 5.222180 0.000000 8 N 7.045448 2.254053 0.000000 9 N 7.614039 10.948283 13.037680 0.000000 10 C 3.211177 2.970049 4.411940 10.369628 0.000000 11 C 2.487609 4.469308 5.834282 10.044805 1.555687 12 C 3.585231 2.427221 3.601506 10.448603 1.547711 13 C 4.646852 3.294699 4.151210 11.794309 1.531805 14 C 2.991459 5.402004 6.896466 10.059909 2.546359 15 C 1.295877 4.945412 6.474273 8.868522 2.534083 16 C 5.513265 4.081166 4.240582 12.907222 2.561823 17 C 5.450214 3.622753 4.529293 12.158602 2.550988 18 C 1.380509 6.094822 7.847028 6.862775 4.403308 19 C 6.838965 4.972047 4.700805 14.197984 3.854756 20 C 6.787428 4.591441 4.964138 13.509638 3.842114 21 C 6.096300 2.198837 1.322343 12.504521 3.526217 22 C 2.315515 6.490854 7.942860 7.762796 4.759162 23 C 7.360808 5.159695 5.023812 14.444482 4.321016 24 C 2.460051 6.868814 8.783420 5.387892 5.523949 25 C 6.529277 1.322059 1.355390 12.099901 4.072634 26 C 3.739310 8.067739 9.894859 4.831471 6.813214 27 C 2.840573 6.688887 8.785198 4.832954 5.583573 28 C 4.877223 8.958135 10.874031 3.508884 7.918048 29 C 4.224857 7.734747 9.871598 3.509408 6.884167 30 C 5.070126 8.808488 10.862686 2.596039 7.947825 31 C 6.474219 9.967063 12.046934 1.157933 9.277734 32 H 3.328485 4.934662 5.913883 10.940369 2.141025 33 H 3.027432 2.720303 4.205269 9.475304 2.159023 34 H 3.988782 3.302257 3.914687 11.054435 2.200530 35 H 2.748230 5.334697 7.093138 9.266112 2.808907 36 H 4.030967 5.489908 6.788126 11.020476 2.767866 37 H 3.216054 6.408556 7.849260 10.085505 3.494191 38 H 3.795491 2.055783 4.154213 9.732395 1.936621 39 H 5.212396 3.581205 4.912561 11.444782 2.723619 40 H 7.581814 5.774833 5.181037 15.048144 4.715458 41 H 7.524154 5.207271 5.610408 13.910130 4.717704 42 H 6.394923 3.226222 2.154566 13.060073 3.916220 43 H 3.358237 7.321092 8.669669 7.726154 5.769647 44 H 7.263486 2.101868 2.150597 12.349536 4.910896 45 H 4.092041 8.461154 10.130150 5.636017 7.099410 46 H 2.467181 5.922032 8.080840 5.652868 4.798583 47 H 5.842351 9.916076 11.769703 3.487705 8.899956 48 H 4.860241 7.881357 10.081497 3.488092 7.217830 11 12 13 14 15 11 C 0.000000 12 C 2.543394 0.000000 13 C 2.520869 2.530363 0.000000 14 C 1.530741 3.901541 3.062200 0.000000 15 C 1.507383 2.886795 3.860663 2.489367 0.000000 16 C 3.168256 3.064636 1.393493 3.846994 4.492617 17 C 3.546597 3.661975 1.395461 3.582225 4.887799 18 C 3.670591 4.418249 5.878875 4.269225 2.216250 19 C 4.441680 4.372789 2.449508 4.860358 5.827721 20 C 4.721128 4.817433 2.436658 4.643230 6.143562 21 C 4.797859 2.528264 3.431176 6.003714 5.391093 22 C 3.914188 4.501269 6.160118 4.777148 2.434857 23 C 5.056297 5.075263 2.789211 5.165792 6.511440 24 C 4.938951 5.563793 7.017534 5.310683 3.584806 25 C 5.598202 3.473261 4.010745 6.515432 6.178962 26 C 6.158725 6.710622 8.315313 6.567689 4.720258 27 C 5.222319 5.812379 7.020967 5.361489 4.125831 28 C 7.353204 7.848631 9.419946 7.641199 5.971040 29 C 6.585540 7.093440 8.294850 6.628134 5.511506 30 C 7.535516 8.014655 9.410299 7.666506 6.300528 31 C 8.919399 9.352180 10.718736 8.978406 7.720762 32 H 1.095127 2.809138 2.640985 2.159847 2.117401 33 H 2.859076 1.092781 3.454933 4.186541 2.640140 34 H 2.721236 1.089930 2.898100 4.204006 3.028085 35 H 2.159654 4.168638 3.514231 1.090446 2.735111 36 H 2.170109 4.239961 2.693448 1.092373 3.443212 37 H 2.162448 4.697365 4.011358 1.092032 2.723079 38 H 3.226891 2.448000 2.688621 3.763442 3.749340 39 H 3.731381 3.917775 2.132991 3.571890 4.906905 40 H 5.160551 5.044328 3.426020 5.653625 6.478212 41 H 5.601748 5.737208 3.423532 5.338210 6.998019 42 H 4.941443 2.861271 3.751265 6.230914 5.524760 43 H 4.949147 5.359079 7.156571 5.826113 3.494499 44 H 6.457872 4.456315 4.798140 7.242508 7.037308 45 H 6.334278 6.883123 8.582545 6.862156 4.839568 46 H 4.576280 5.201339 6.168540 4.618745 3.724495 47 H 8.291079 8.757934 10.408362 8.610372 6.866672 48 H 7.056869 7.529489 8.545678 6.968451 6.149166 16 17 18 19 20 16 C 0.000000 17 C 2.373087 0.000000 18 C 6.631525 6.767323 0.000000 19 C 1.383832 2.789410 7.989052 0.000000 20 C 2.755843 1.392028 8.106462 2.427815 0.000000 21 C 3.399545 4.188189 6.862613 4.127603 4.808114 22 C 6.648345 7.246038 1.368299 8.003638 8.519611 23 C 2.362499 2.386245 8.615942 1.386727 1.385422 24 C 7.907604 7.745387 1.475053 9.255342 9.116625 25 C 4.531853 4.157764 7.379784 5.129247 4.790328 26 C 9.122824 9.106303 2.508231 10.484588 10.473319 27 C 8.094591 7.514557 2.483812 9.391623 8.887428 28 C 10.318195 10.100159 3.778988 11.671554 11.478767 29 C 9.417786 8.685824 3.763244 10.696573 10.046184 30 C 10.449892 9.912115 4.266759 11.767450 11.285330 31 C 11.803785 11.137758 5.704850 13.105989 12.499746 32 H 2.765238 3.841926 4.315325 3.983816 4.806273 33 H 4.122828 4.471245 3.651877 5.449178 5.722981 34 H 2.942445 4.211385 4.670918 4.230848 5.211461 35 H 4.558199 3.777755 4.067699 5.575615 4.938680 36 H 3.390381 2.954824 5.334455 4.165588 3.801815 37 H 4.579520 4.587082 4.291653 5.536885 5.538740 38 H 3.964230 2.856766 4.914652 5.015082 4.170670 39 H 3.354520 1.083656 6.547167 3.873024 2.148861 40 H 2.153663 3.872020 8.653314 1.082655 3.413037 41 H 3.838864 2.167470 8.870132 3.400136 1.083191 42 H 3.332111 4.695224 7.086480 3.994946 5.206569 43 H 7.563416 8.280953 2.213269 8.910044 9.542817 44 H 5.406227 4.677444 8.121601 5.875920 5.193419 45 H 9.246864 9.498328 2.735532 10.611672 10.839944 46 H 7.324787 6.548560 2.671916 8.577126 7.910669 47 H 11.254836 11.133964 4.655674 12.617011 12.511173 48 H 9.756700 8.769410 4.633401 10.980015 10.095146 21 22 23 24 25 21 C 0.000000 22 C 6.831149 0.000000 23 C 4.757855 8.823318 0.000000 24 C 7.924914 2.537097 9.767266 0.000000 25 C 2.090771 7.698500 5.219569 8.155596 0.000000 26 C 9.009578 3.024025 11.071059 1.401177 9.321773 27 C 8.087424 3.766343 9.712272 1.400713 7.969448 28 C 10.084046 4.405725 12.173531 2.421789 10.193718 29 C 9.266882 4.947899 10.947030 2.421645 8.969080 30 C 10.199586 5.203962 12.116969 2.791853 10.032826 31 C 11.461038 6.617902 13.394075 4.229960 11.150568 32 H 4.770734 4.231338 4.834856 5.697051 5.925142 33 H 3.246772 3.813512 6.102676 4.681524 3.888171 34 H 2.643485 4.435904 5.189867 5.960633 4.134363 35 H 6.320445 4.866928 5.701772 4.858482 6.509539 36 H 5.986464 5.798921 4.307493 6.372975 6.460492 37 H 6.876035 4.679949 5.932590 5.331861 7.535510 38 H 3.771609 5.620306 5.061284 5.617481 3.252693 39 H 4.684264 7.216511 3.372771 7.354049 4.244380 40 H 4.578316 8.519602 2.162821 9.983486 5.826321 41 H 5.646074 9.387809 2.141178 9.782087 5.306551 42 H 1.081178 6.853678 4.882403 8.263176 3.151685 43 H 7.550225 1.079872 9.793413 2.941863 8.483931 44 H 3.134985 8.548961 5.753169 8.768844 1.080451 45 H 9.156455 2.728788 11.316228 2.161697 9.690728 46 H 7.440793 4.029294 8.800734 2.146219 7.206461 47 H 10.959538 5.070318 13.168545 3.406345 11.131423 48 H 9.594767 5.890053 11.098844 3.406452 9.071375 26 27 28 29 30 26 C 0.000000 27 C 2.416382 0.000000 28 C 1.385770 2.791277 0.000000 29 C 2.790437 1.386813 2.428043 0.000000 30 C 2.407517 2.408020 1.400094 1.399081 0.000000 31 C 3.721772 3.722895 2.455602 2.455624 1.438107 32 H 6.806198 6.150463 8.075837 7.529422 8.390955 33 H 5.783965 4.955953 6.881389 6.199628 7.059178 34 H 6.992667 6.425767 8.223860 7.746516 8.555113 35 H 6.178486 4.656433 7.118202 5.839413 6.972060 36 H 7.649043 6.344718 8.705581 7.579591 8.674475 37 H 6.462406 5.534637 7.555618 6.775134 7.691035 38 H 6.957032 5.257972 7.818047 6.346806 7.551866 39 H 8.744899 6.944136 9.630823 8.023462 9.309767 40 H 11.154488 10.226567 12.389845 11.558345 12.574066 41 H 11.163226 9.422789 12.095131 10.502647 11.794346 42 H 9.278034 8.587485 10.432361 9.821823 10.678508 43 H 2.917795 4.303774 4.248518 5.302242 5.278032 44 H 9.941615 8.438654 10.712615 9.329085 10.431666 45 H 1.084585 3.403792 2.134229 3.874892 3.386333 46 H 3.394078 1.083604 3.874794 2.149139 3.394984 47 H 2.149516 3.875358 1.084118 3.408592 2.156379 48 H 3.874618 2.150693 3.408487 1.084211 2.154975 31 32 33 34 35 31 C 0.000000 32 H 9.800183 0.000000 33 H 8.384324 3.332472 0.000000 34 H 9.933501 2.564995 1.782786 0.000000 35 H 8.220650 3.061696 4.261920 4.696763 0.000000 36 H 9.958693 2.504166 4.745249 4.524658 1.777711 37 H 9.003642 2.488936 4.907378 4.832242 1.774824 38 H 8.731700 4.038557 2.563296 3.505525 3.446772 39 H 10.466696 4.295155 4.513216 4.671191 3.443784 40 H 13.939094 4.519895 6.127573 4.697158 6.462681 41 H 12.944754 5.779926 6.577926 6.219190 5.489323 42 H 11.986790 4.679051 3.638115 2.535644 6.706342 43 H 6.620334 5.167853 4.628955 5.197768 5.929502 44 H 11.461091 6.865197 4.777559 5.186107 7.123816 45 H 4.587659 6.827267 5.991901 6.998692 6.634158 46 H 4.601846 5.588591 4.449864 5.924486 3.815635 47 H 2.673548 8.952092 7.777803 9.065128 8.133072 48 H 2.673103 8.065308 6.683836 8.285796 6.067991 36 37 38 39 40 36 H 0.000000 37 H 1.774227 0.000000 38 H 3.959081 4.798866 0.000000 39 H 3.084802 4.626159 2.395778 0.000000 40 H 4.987337 6.207784 5.990302 4.955613 0.000000 41 H 4.456316 6.226688 4.730837 2.502868 4.297054 42 H 6.208346 6.992557 4.582454 5.348449 4.208395 43 H 6.843609 5.657489 6.598425 8.271466 9.359671 44 H 7.146517 8.296516 3.770177 4.606189 6.601507 45 H 7.949691 6.662049 7.478970 9.249045 11.193716 46 H 5.527130 4.944229 4.334843 5.921460 9.463730 47 H 9.686441 8.461441 8.853082 10.690745 13.298197 48 H 7.834272 7.198700 6.437854 8.001762 11.898391 41 42 43 44 45 41 H 0.000000 42 H 6.130519 0.000000 43 H 10.429947 7.504154 0.000000 44 H 5.510398 4.167953 9.337682 0.000000 45 H 11.601265 9.302943 2.269679 10.389866 0.000000 46 H 8.400441 8.008289 4.772280 7.644235 4.294738 47 H 13.148472 11.261068 4.705550 11.660720 2.462131 48 H 10.447189 10.240483 6.321985 9.316640 4.959040 46 47 48 46 H 0.000000 47 H 4.958893 0.000000 48 H 2.485760 4.300887 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2893852 0.0618053 0.0598615 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3108.1293339891 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : TetraHydroFuran, Eps= 7.425700 Eps(inf)= 1.974025 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-44069.chk" B after Tr= -0.000001 -0.000002 0.000001 Rot= 1.000000 -0.000002 -0.000000 0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 41270043. Iteration 1 A*A^-1 deviation from unit magnitude is 3.89D-15 for 487. Iteration 1 A*A^-1 deviation from orthogonality is 2.45D-15 for 2832 2649. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 3149. Iteration 1 A^-1*A deviation from orthogonality is 3.32D-15 for 1535 402. Error on total polarization charges = 0.00945 SCF Done: E(RM062X) = -1794.88001253 A.U. after 4 cycles NFock= 4 Conv=0.62D-08 -V/T= 2.0070 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000492 -0.000003230 -0.000001879 2 9 0.000000339 -0.000002431 -0.000000473 3 9 -0.000000241 0.000001249 0.000000038 4 8 -0.000000187 0.000001349 0.000000514 5 7 -0.000000132 -0.000001339 0.000002928 6 7 0.000000150 -0.000000352 -0.000001442 7 7 -0.000000248 0.000000303 0.000003737 8 7 -0.000000073 -0.000001231 0.000004834 9 7 -0.000000284 0.000002742 -0.000000397 10 6 0.000000116 0.000000013 0.000000255 11 6 0.000000186 -0.000000604 -0.000001564 12 6 0.000000085 -0.000001329 0.000001350 13 6 -0.000000169 0.000000321 0.000000161 14 6 -0.000000001 0.000001064 -0.000002781 15 6 0.000000265 -0.000000848 -0.000001679 16 6 0.000000222 -0.000000862 -0.000000068 17 6 -0.000000362 0.000001922 0.000000279 18 6 0.000000161 -0.000001125 -0.000001500 19 6 0.000000015 -0.000000620 -0.000000267 20 6 -0.000000314 0.000002264 0.000000373 21 6 0.000000139 -0.000001979 0.000003760 22 6 0.000000507 -0.000002685 -0.000001657 23 6 -0.000000020 0.000000973 0.000000136 24 6 0.000000104 -0.000000304 -0.000001288 25 6 -0.000000418 0.000000221 0.000005052 26 6 0.000000302 -0.000001115 -0.000001521 27 6 -0.000000167 0.000001313 -0.000000721 28 6 0.000000195 -0.000000329 -0.000001420 29 6 -0.000000231 0.000002136 -0.000000425 30 6 -0.000000097 0.000001217 -0.000000721 31 6 -0.000000386 0.000002131 -0.000000502 32 1 0.000000310 -0.000001452 -0.000002089 33 1 0.000000077 -0.000001395 0.000001601 34 1 0.000000267 -0.000002599 0.000000891 35 1 -0.000000106 0.000002023 -0.000002424 36 1 -0.000000021 0.000001504 -0.000002826 37 1 0.000000159 0.000000697 -0.000004055 38 1 -0.000000271 0.000001596 0.000001801 39 1 -0.000000430 0.000002877 0.000000626 40 1 0.000000270 -0.000001616 -0.000000371 41 1 -0.000000504 0.000003469 0.000000590 42 1 0.000000189 -0.000003166 0.000003182 43 1 0.000000646 -0.000003716 -0.000001840 44 1 -0.000000507 0.000001005 0.000005970 45 1 0.000000438 -0.000002422 -0.000002046 46 1 -0.000000228 0.000001970 -0.000000463 47 1 0.000000222 -0.000000990 -0.000001604 48 1 -0.000000458 0.000003381 -0.000000056 ------------------------------------------------------------------- Cartesian Forces: Max 0.000005970 RMS 0.000001633 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000192 RMS 0.000000044 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 61 DE= 2.32D-11 DEPred=-3.56D-11 R=-6.52D-01 Trust test=-6.52D-01 RLast= 2.23D-04 DXMaxT set to 5.00D-02 ITU= -1 0 -1 -1 0 0 -1 0 -1 0 0 -1 -1 0 -1 0 0 -1 -1 0 ITU= 0 -1 0 -1 -1 0 0 -1 0 0 -1 -1 -1 0 -1 0 0 -1 -1 0 ITU= -1 -1 0 0 0 0 0 -1 0 0 0 0 0 -1 1 1 0 1 0 0 ITU= 0 Eigenvalues --- 0.00157 0.00259 0.00341 0.00486 0.00566 Eigenvalues --- 0.00909 0.00926 0.01293 0.01465 0.01498 Eigenvalues --- 0.01577 0.01821 0.01929 0.02088 0.02101 Eigenvalues --- 0.02147 0.02153 0.02182 0.02187 0.02195 Eigenvalues --- 0.02199 0.02205 0.02215 0.02237 0.02243 Eigenvalues --- 0.02269 0.02275 0.02282 0.02303 0.02481 Eigenvalues --- 0.02503 0.02618 0.02804 0.02931 0.04052 Eigenvalues --- 0.04886 0.05161 0.05281 0.05626 0.05648 Eigenvalues --- 0.05720 0.05830 0.06441 0.06630 0.07057 Eigenvalues --- 0.07718 0.08413 0.08507 0.09248 0.12440 Eigenvalues --- 0.13851 0.14906 0.15385 0.15929 0.15986 Eigenvalues --- 0.16000 0.16001 0.16004 0.16005 0.16009 Eigenvalues --- 0.16012 0.16044 0.16102 0.16240 0.17295 Eigenvalues --- 0.17473 0.19691 0.20432 0.21326 0.22033 Eigenvalues --- 0.22493 0.22746 0.23192 0.23879 0.24082 Eigenvalues --- 0.24200 0.24387 0.24896 0.25000 0.25091 Eigenvalues --- 0.25334 0.25485 0.25979 0.26715 0.27575 Eigenvalues --- 0.28202 0.28845 0.29643 0.30598 0.31523 Eigenvalues --- 0.32595 0.33516 0.33853 0.34119 0.34476 Eigenvalues --- 0.34563 0.34571 0.34712 0.34894 0.35117 Eigenvalues --- 0.35455 0.35474 0.35525 0.35576 0.35633 Eigenvalues --- 0.35658 0.35716 0.35930 0.36097 0.36304 Eigenvalues --- 0.37125 0.39435 0.40510 0.42079 0.42424 Eigenvalues --- 0.42934 0.43402 0.44338 0.45987 0.46263 Eigenvalues --- 0.46510 0.46886 0.47352 0.47467 0.47658 Eigenvalues --- 0.48010 0.48574 0.49620 0.50396 0.52429 Eigenvalues --- 0.52861 0.53299 0.54860 0.56604 0.60611 Eigenvalues --- 0.63650 0.65309 1.29105 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 61 60 59 58 57 56 55 54 53 52 RFO step: Lambda=-3.52770535D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. 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: 0.52408 0.47592 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00003062 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29779 0.00000 0.00000 0.00000 0.00000 3.29779 R2 3.24217 0.00000 0.00000 0.00000 0.00000 3.24217 R3 2.55464 -0.00000 -0.00000 -0.00000 -0.00000 2.55464 R4 2.53213 0.00000 0.00000 0.00000 0.00000 2.53213 R5 2.65871 0.00000 0.00000 0.00000 0.00000 2.65871 R6 1.83934 0.00000 0.00000 0.00000 0.00000 1.83934 R7 2.54915 0.00000 0.00000 0.00000 0.00000 2.54915 R8 2.74124 0.00000 -0.00000 0.00000 0.00000 2.74124 R9 2.53557 0.00000 -0.00000 -0.00000 -0.00000 2.53557 R10 2.44885 -0.00000 0.00000 -0.00000 0.00000 2.44885 R11 2.60878 -0.00000 -0.00000 0.00000 -0.00000 2.60878 R12 2.49833 0.00000 -0.00000 0.00000 0.00000 2.49833 R13 2.49887 0.00000 0.00000 -0.00000 0.00000 2.49887 R14 2.56132 -0.00000 -0.00000 -0.00000 -0.00000 2.56132 R15 2.18818 0.00000 0.00000 0.00000 0.00000 2.18818 R16 2.93982 0.00000 0.00000 0.00000 0.00000 2.93982 R17 2.92475 0.00000 -0.00000 -0.00000 -0.00000 2.92475 R18 2.89469 0.00000 0.00000 0.00000 0.00000 2.89469 R19 2.89268 -0.00000 -0.00000 -0.00000 -0.00000 2.89268 R20 2.84854 -0.00000 -0.00000 0.00000 -0.00000 2.84854 R21 2.06949 -0.00000 -0.00000 -0.00000 -0.00000 2.06949 R22 2.06506 -0.00000 -0.00000 0.00000 0.00000 2.06506 R23 2.05967 0.00000 0.00000 -0.00000 0.00000 2.05967 R24 2.63332 -0.00000 0.00000 -0.00000 -0.00000 2.63332 R25 2.63704 0.00000 0.00000 0.00000 0.00000 2.63704 R26 2.06065 0.00000 0.00000 0.00000 0.00000 2.06065 R27 2.06429 -0.00000 -0.00000 -0.00000 -0.00000 2.06429 R28 2.06364 -0.00000 -0.00000 -0.00000 -0.00000 2.06364 R29 2.61506 0.00000 0.00000 0.00000 0.00000 2.61506 R30 2.63055 -0.00000 -0.00000 -0.00000 -0.00000 2.63055 R31 2.04781 -0.00000 -0.00000 -0.00000 -0.00000 2.04781 R32 2.58571 0.00000 -0.00000 -0.00000 -0.00000 2.58571 R33 2.78745 0.00000 -0.00000 0.00000 -0.00000 2.78745 R34 2.62054 -0.00000 0.00000 -0.00000 -0.00000 2.62053 R35 2.04592 0.00000 0.00000 -0.00000 0.00000 2.04592 R36 2.61807 -0.00000 -0.00000 0.00000 0.00000 2.61807 R37 2.04693 -0.00000 -0.00000 0.00000 -0.00000 2.04693 R38 2.04313 0.00000 0.00000 -0.00000 0.00000 2.04313 R39 2.04066 -0.00000 0.00000 -0.00000 0.00000 2.04066 R40 2.64784 0.00000 -0.00000 0.00000 -0.00000 2.64784 R41 2.64696 -0.00000 -0.00000 -0.00000 -0.00000 2.64696 R42 2.04176 -0.00000 -0.00000 -0.00000 -0.00000 2.04176 R43 2.61873 0.00000 0.00000 0.00000 0.00000 2.61873 R44 2.04957 -0.00000 0.00000 -0.00000 0.00000 2.04957 R45 2.62070 -0.00000 -0.00000 0.00000 -0.00000 2.62070 R46 2.04771 -0.00000 0.00000 -0.00000 0.00000 2.04771 R47 2.64579 -0.00000 -0.00000 0.00000 -0.00000 2.64579 R48 2.04869 -0.00000 -0.00000 0.00000 -0.00000 2.04869 R49 2.64388 -0.00000 0.00000 0.00000 0.00000 2.64388 R50 2.04886 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2.07632 0.00000 0.00000 0.00000 0.00000 2.07632 A74 2.10155 0.00000 0.00000 0.00000 0.00000 2.10155 A75 2.08706 -0.00000 -0.00000 -0.00000 -0.00000 2.08706 A76 2.10303 0.00000 0.00000 0.00000 0.00000 2.10303 A77 2.09307 -0.00000 -0.00000 -0.00000 -0.00000 2.09307 A78 2.08775 0.00000 -0.00000 0.00000 0.00000 2.08775 A79 2.10330 -0.00000 0.00000 -0.00000 -0.00000 2.10330 A80 2.09214 -0.00000 0.00000 -0.00000 -0.00000 2.09214 A81 2.09996 0.00000 0.00000 -0.00000 0.00000 2.09996 A82 2.09098 0.00000 -0.00000 0.00000 -0.00000 2.09098 A83 2.09224 -0.00000 -0.00000 -0.00000 -0.00000 2.09224 A84 3.14138 -0.00000 -0.00000 -0.00000 -0.00000 3.14138 A85 3.14152 0.00000 0.00000 0.00000 0.00000 3.14152 D1 0.00627 0.00000 0.00000 0.00000 0.00000 0.00627 D2 -3.13701 -0.00000 -0.00000 -0.00000 -0.00000 -3.13701 D3 -0.00628 0.00000 -0.00000 -0.00000 -0.00000 -0.00629 D4 3.12631 -0.00000 -0.00000 -0.00000 -0.00000 3.12630 D5 -2.89544 -0.00000 0.00000 -0.00000 0.00000 -2.89544 D6 -0.81657 0.00000 0.00000 0.00000 0.00000 -0.81657 D7 1.30604 0.00000 0.00000 0.00000 0.00000 1.30604 D8 3.02886 0.00000 0.00000 0.00001 0.00001 3.02886 D9 0.01436 -0.00000 -0.00000 -0.00000 -0.00000 0.01436 D10 -1.02058 -0.00000 -0.00000 0.00000 0.00000 -1.02058 D11 1.05604 0.00000 -0.00000 0.00000 0.00000 1.05605 D12 3.12598 -0.00000 -0.00000 0.00000 0.00000 3.12598 D13 1.96515 0.00000 -0.00000 0.00001 0.00001 1.96516 D14 -2.24141 0.00000 -0.00000 0.00001 0.00001 -2.24140 D15 -0.17147 0.00000 -0.00000 0.00001 0.00001 -0.17146 D16 -0.02023 0.00000 0.00000 0.00000 0.00000 -0.02023 D17 3.12802 0.00000 -0.00000 0.00000 0.00000 3.12802 D18 -3.01888 -0.00000 0.00000 -0.00001 -0.00001 -3.01889 D19 0.12937 -0.00000 -0.00000 -0.00001 -0.00001 0.12936 D20 -0.00433 -0.00000 0.00000 -0.00000 -0.00000 -0.00433 D21 3.13903 0.00000 0.00000 0.00000 0.00000 3.13903 D22 -0.00073 0.00000 -0.00000 0.00000 -0.00000 -0.00073 D23 -3.13471 -0.00000 0.00000 0.00000 0.00000 -3.13471 D24 -0.00427 0.00000 0.00000 0.00000 0.00000 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D43 1.25858 0.00000 -0.00000 -0.00000 -0.00000 1.25857 D44 -0.85231 -0.00000 -0.00000 -0.00000 -0.00000 -0.85231 D45 -0.83177 -0.00000 -0.00000 -0.00000 -0.00000 -0.83177 D46 -2.91222 -0.00000 -0.00000 -0.00000 -0.00000 -2.91222 D47 1.26008 -0.00000 -0.00000 -0.00000 -0.00000 1.26008 D48 -3.04066 -0.00000 -0.00000 -0.00000 -0.00000 -3.04066 D49 0.10282 -0.00000 -0.00000 0.00000 -0.00000 0.10282 D50 1.18452 0.00000 -0.00000 0.00000 -0.00000 1.18452 D51 -1.95519 0.00000 -0.00000 0.00000 -0.00000 -1.95519 D52 -0.93423 -0.00000 -0.00000 0.00000 -0.00000 -0.93423 D53 2.20925 -0.00000 -0.00000 0.00000 -0.00000 2.20925 D54 1.10735 0.00000 0.00000 -0.00000 -0.00000 1.10735 D55 -0.99353 0.00000 0.00000 -0.00000 -0.00000 -0.99353 D56 -3.08649 0.00000 0.00000 -0.00000 -0.00000 -3.08649 D57 -1.06053 -0.00000 0.00000 -0.00000 0.00000 -1.06053 D58 3.12178 -0.00000 0.00000 -0.00000 0.00000 3.12178 D59 1.02881 -0.00000 0.00000 -0.00000 0.00000 1.02881 D60 -3.12725 -0.00000 0.00000 -0.00000 -0.00000 -3.12725 D61 1.05506 -0.00000 0.00000 -0.00000 -0.00000 1.05506 D62 -1.03790 -0.00000 0.00000 -0.00000 -0.00000 -1.03790 D63 1.86211 0.00000 0.00000 -0.00000 0.00000 1.86211 D64 -1.28137 0.00000 0.00000 -0.00000 -0.00000 -1.28137 D65 -2.25782 0.00000 0.00000 -0.00000 0.00000 -2.25782 D66 0.88189 -0.00000 0.00000 -0.00000 -0.00000 0.88188 D67 -0.17280 0.00000 0.00000 -0.00000 0.00000 -0.17280 D68 2.96690 -0.00000 0.00000 -0.00000 -0.00000 2.96690 D69 0.00795 -0.00000 -0.00000 -0.00000 -0.00000 0.00795 D70 3.14096 0.00000 -0.00000 0.00000 0.00000 3.14096 D71 -3.13545 -0.00000 -0.00000 -0.00000 -0.00000 -3.13545 D72 -0.00244 -0.00000 -0.00000 -0.00000 -0.00000 -0.00244 D73 3.13989 -0.00000 0.00000 -0.00000 0.00000 3.13989 D74 0.00725 0.00000 0.00000 -0.00000 0.00000 0.00725 D75 0.00009 0.00000 0.00000 0.00000 0.00000 0.00009 D76 -3.13256 0.00000 0.00000 0.00000 0.00000 -3.13256 D77 3.13615 0.00000 0.00000 0.00000 0.00000 3.13615 D78 -0.00368 0.00000 0.00000 0.00000 0.00000 -0.00367 D79 0.00303 -0.00000 -0.00000 -0.00000 -0.00000 0.00303 D80 -3.13680 -0.00000 -0.00000 -0.00000 -0.00000 -3.13680 D81 0.00149 -0.00000 -0.00000 -0.00000 -0.00000 0.00149 D82 -3.13981 0.00000 -0.00000 -0.00000 -0.00000 -3.13981 D83 3.13398 -0.00000 -0.00000 -0.00000 -0.00000 3.13398 D84 -0.00732 -0.00000 -0.00000 -0.00000 -0.00000 -0.00732 D85 0.00540 -0.00000 0.00000 -0.00000 0.00000 0.00540 D86 -3.12625 -0.00000 0.00000 -0.00000 0.00000 -3.12625 D87 3.13872 0.00000 -0.00000 0.00000 -0.00000 3.13872 D88 0.00707 0.00000 0.00000 -0.00000 0.00000 0.00707 D89 -2.95531 0.00000 0.00005 0.00000 0.00005 -2.95526 D90 0.18641 0.00000 0.00005 0.00000 0.00005 0.18647 D91 0.19486 0.00000 0.00005 0.00000 0.00005 0.19492 D92 -2.94660 0.00000 0.00005 0.00000 0.00005 -2.94655 D93 3.14089 -0.00000 -0.00000 0.00000 0.00000 3.14089 D94 -0.00129 -0.00000 0.00000 0.00000 0.00000 -0.00129 D95 -0.00247 -0.00000 0.00000 0.00000 0.00000 -0.00247 D96 3.13852 0.00000 0.00000 0.00000 0.00000 3.13853 D97 3.14013 0.00000 0.00000 0.00000 0.00000 3.14013 D98 -0.00087 0.00000 0.00000 0.00000 0.00000 -0.00087 D99 -0.00175 -0.00000 -0.00000 -0.00000 -0.00000 -0.00175 D100 3.14044 -0.00000 -0.00000 -0.00000 -0.00000 3.14044 D101 -3.13319 -0.00000 0.00000 0.00000 0.00000 -3.13319 D102 0.02183 0.00000 0.00001 0.00000 0.00001 0.02183 D103 0.00828 -0.00000 0.00000 0.00000 0.00000 0.00828 D104 -3.11989 0.00000 0.00001 0.00000 0.00001 -3.11989 D105 3.13486 -0.00000 -0.00000 -0.00000 -0.00000 3.13486 D106 -0.00403 0.00000 -0.00000 -0.00000 -0.00000 -0.00403 D107 -0.00660 -0.00000 -0.00000 -0.00000 -0.00000 -0.00660 D108 3.13769 0.00000 -0.00000 0.00000 -0.00000 3.13769 D109 -0.00445 0.00000 -0.00000 0.00000 -0.00000 -0.00445 D110 -3.13934 0.00000 0.00000 0.00000 0.00000 -3.13934 D111 3.12389 -0.00000 -0.00000 -0.00000 -0.00000 3.12388 D112 -0.01100 -0.00000 -0.00000 -0.00000 -0.00000 -0.01101 D113 0.00115 0.00000 0.00000 0.00000 0.00000 0.00115 D114 -3.13882 0.00000 0.00000 0.00000 0.00000 -3.13882 D115 3.14000 -0.00000 0.00000 -0.00000 0.00000 3.14000 D116 0.00003 -0.00000 0.00000 -0.00000 0.00000 0.00003 D117 -0.00112 -0.00000 -0.00000 -0.00000 -0.00000 -0.00112 D118 -3.13950 -0.00000 0.00000 -0.00000 0.00000 -3.13950 D119 3.13381 -0.00000 -0.00000 -0.00000 -0.00000 3.13381 D120 -0.00457 -0.00000 -0.00000 -0.00000 -0.00000 -0.00457 D121 0.00277 -0.00000 0.00000 0.00000 0.00000 0.00277 D122 3.14114 -0.00000 -0.00000 0.00000 -0.00000 3.14114 D123 -3.14044 -0.00000 0.00000 0.00000 0.00000 -3.14044 D124 -0.00206 -0.00000 -0.00000 0.00000 -0.00000 -0.00206 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000199 0.000006 NO RMS Displacement 0.000031 0.000004 NO Predicted change in Energy=-2.206597D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.754065 -1.556146 2.612423 2 9 0 -3.553501 -0.916324 1.743564 3 9 0 -6.941335 -0.984606 -1.483185 4 8 0 -0.784394 0.301711 -1.226870 5 7 0 -2.197481 2.004085 0.781233 6 7 0 1.567658 -1.039563 0.239326 7 7 0 -1.989671 2.741074 -0.329323 8 7 0 -3.821816 3.467810 0.764226 9 7 0 8.692220 0.789773 -1.727334 10 6 0 -1.505908 -0.181830 -0.120051 11 6 0 -0.868393 -1.541083 0.287589 12 6 0 -1.382555 0.832743 1.042204 13 6 0 -2.976641 -0.398235 -0.489566 14 6 0 -0.781960 -2.492226 -0.908666 15 6 0 0.496943 -1.353661 0.898271 16 6 0 -3.934258 -0.760064 0.455883 17 6 0 -3.422260 -0.242389 -1.802748 18 6 0 2.666617 -0.934877 1.068263 19 6 0 -5.270398 -0.963017 0.158346 20 6 0 -4.754776 -0.437300 -2.155102 21 6 0 -3.298949 2.439997 1.411374 22 6 0 2.412612 -1.177113 2.390778 23 6 0 -5.654069 -0.794285 -1.163524 24 6 0 3.971123 -0.574312 0.481713 25 6 0 -2.987412 3.607763 -0.294671 26 6 0 5.155683 -0.667608 1.224284 27 6 0 4.030144 -0.128886 -0.844979 28 6 0 6.372308 -0.315634 0.661881 29 6 0 5.242509 0.224081 -1.418421 30 6 0 6.417062 0.132551 -0.663785 31 6 0 7.677354 0.496622 -1.253080 32 1 0 -1.521970 -1.972915 1.052873 33 1 0 -0.337311 1.141087 1.123193 34 1 0 -1.711336 0.407157 1.990216 35 1 0 -0.120402 -2.072916 -1.667345 36 1 0 -1.770852 -2.649572 -1.345259 37 1 0 -0.384167 -3.457677 -0.588982 38 1 0 -1.022319 1.238102 -1.344973 39 1 0 -2.696929 0.030389 -2.560241 40 1 0 -5.980194 -1.239417 0.927719 41 1 0 -5.097963 -0.317310 -3.175458 42 1 0 -3.666338 1.987472 2.321975 43 1 0 3.091408 -1.146312 3.230069 44 1 0 -3.109546 4.364489 -1.056132 45 1 0 5.133583 -1.029378 2.246516 46 1 0 3.112434 -0.061538 -1.417228 47 1 0 7.287275 -0.390959 1.238486 48 1 0 5.285707 0.571062 -2.444701 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.440655 0.000000 3 F 8.736123 4.679102 0.000000 4 O 4.534167 4.239699 6.295096 0.000000 5 N 4.973945 3.360604 6.046819 2.987870 0.000000 6 N 2.561325 5.338932 8.681765 3.079106 4.871727 7 N 5.886260 4.485419 6.303259 2.865096 1.348952 8 N 7.042347 4.500191 5.882709 4.818151 2.186606 9 N 9.346183 12.841947 15.735822 9.502362 11.240687 10 C 3.802977 2.864468 5.660959 1.406927 2.463495 11 C 2.835040 3.117690 6.350271 2.386741 3.818163 12 C 3.568967 2.874743 6.370274 2.405928 1.450604 13 C 4.988112 2.363907 4.129154 2.416504 2.827218 14 C 3.953946 4.147196 6.367173 2.812000 5.007620 15 C 1.745116 4.160755 7.818921 2.983003 4.306747 16 C 5.221569 1.351856 3.585097 3.725677 3.280665 17 C 6.217828 3.612166 3.610664 2.754273 3.636438 18 C 2.535402 6.256696 9.941082 4.325074 5.690284 19 C 6.532110 2.337270 2.342461 4.862366 4.316770 20 C 7.370783 4.107569 2.352033 4.143873 4.595888 21 C 5.817095 3.382312 5.776968 4.225587 1.341764 22 C 1.715684 6.006779 10.126251 5.049271 5.827830 23 C 7.476790 3.588654 1.339948 4.991889 4.853963 24 C 3.981631 7.637356 11.095535 5.128510 6.692496 25 C 7.008267 4.994219 6.175430 4.080719 2.086467 26 C 4.700071 8.728195 12.400352 6.498634 7.836022 27 C 4.972263 8.051850 11.023290 4.848817 6.780666 28 C 6.075207 10.002627 13.501923 7.427441 8.878998 29 C 6.289916 9.416394 12.243822 6.030446 7.959920 30 C 6.756832 10.310558 13.430050 7.225417 8.933144 31 C 8.190721 11.709330 14.695342 8.464033 10.194275 32 H 2.790381 2.391768 6.064476 3.303812 4.043096 33 H 3.268636 3.868033 7.411134 2.535199 2.078926 34 H 3.212461 2.281668 6.430740 3.349624 2.061105 35 H 4.398655 4.975759 6.909664 2.504747 5.189578 36 H 4.820170 3.965201 5.433694 3.114031 5.134247 37 H 3.893634 4.684434 7.064852 3.834068 5.915778 38 H 5.159879 4.537345 6.324104 0.973337 2.547250 39 H 6.417391 4.489178 4.495025 2.347186 3.912846 40 H 6.949013 2.580471 2.607907 5.832124 4.985046 41 H 8.323492 5.190468 2.589806 4.773579 5.427437 42 H 5.672878 2.962992 5.834218 4.872544 2.128780 43 H 2.452065 6.813033 11.085886 6.081359 6.625266 44 H 7.964905 5.993528 6.593770 4.684191 3.127184 45 H 4.426234 8.702366 12.637892 6.989897 8.068051 46 H 4.902433 7.426705 10.096271 3.918348 6.106981 47 H 6.777035 10.865244 14.498733 8.468153 9.793156 48 H 7.115849 9.893710 12.363057 6.196918 8.273953 6 7 8 9 10 6 N 0.000000 7 N 5.222180 0.000000 8 N 7.045450 2.254052 0.000000 9 N 7.614040 10.948279 13.037671 0.000000 10 C 3.211178 2.970049 4.411944 10.369628 0.000000 11 C 2.487609 4.469308 5.834286 10.044806 1.555688 12 C 3.585233 2.427222 3.601506 10.448602 1.547711 13 C 4.646853 3.294700 4.151219 11.794310 1.531806 14 C 2.991458 5.402002 6.896471 10.059912 2.546358 15 C 1.295877 4.945411 6.474274 8.868522 2.534083 16 C 5.513265 4.081168 4.240593 12.907222 2.561823 17 C 5.450215 3.622753 4.529301 12.158606 2.550989 18 C 1.380509 6.094824 7.847029 6.862774 4.403309 19 C 6.838965 4.972050 4.700819 14.197985 3.854756 20 C 6.787428 4.591442 4.964149 13.509641 3.842115 21 C 6.096302 2.198837 1.322343 12.504514 3.526221 22 C 2.315515 6.490857 7.942862 7.762794 4.759164 23 C 7.360808 5.159697 5.023826 14.444485 4.321016 24 C 2.460051 6.868815 8.783419 5.387892 5.523950 25 C 6.529277 1.322059 1.355390 12.099893 4.072636 26 C 3.739306 8.067768 9.894888 4.831470 6.813223 27 C 2.840578 6.688852 8.785160 4.832954 5.583565 28 C 4.877221 8.958160 10.874055 3.508884 7.918055 29 C 4.224861 7.734715 9.871561 3.509408 6.884160 30 C 5.070126 8.808485 10.862679 2.596039 7.947826 31 C 6.474220 9.967059 12.046925 1.157933 9.277734 32 H 3.328485 4.934663 5.913889 10.940370 2.141026 33 H 3.027435 2.720304 4.205267 9.475303 2.159024 34 H 3.988786 3.302257 3.914687 11.054436 2.200530 35 H 2.748229 5.334695 7.093141 9.266116 2.808906 36 H 4.030966 5.489906 6.788132 11.020479 2.767865 37 H 3.216052 6.408555 7.849265 10.085509 3.494191 38 H 3.795490 2.055781 4.154215 9.732393 1.936621 39 H 5.212397 3.581204 4.912567 11.444786 2.723619 40 H 7.581814 5.774837 5.181052 15.048144 4.715458 41 H 7.524155 5.207272 5.610418 13.910135 4.717704 42 H 6.394926 3.226222 2.154566 13.060066 3.916225 43 H 3.358237 7.321093 8.669670 7.726148 5.769648 44 H 7.263486 2.101868 2.150597 12.349527 4.910899 45 H 4.092033 8.461205 10.130205 5.636018 7.099423 46 H 2.467191 5.921963 8.080771 5.652868 4.798564 47 H 5.842347 9.916117 11.769746 3.487705 8.899967 48 H 4.860247 7.881301 10.081436 3.488091 7.217817 11 12 13 14 15 11 C 0.000000 12 C 2.543394 0.000000 13 C 2.520869 2.530363 0.000000 14 C 1.530741 3.901541 3.062199 0.000000 15 C 1.507383 2.886796 3.860663 2.489367 0.000000 16 C 3.168255 3.064636 1.393493 3.846993 4.492617 17 C 3.546598 3.661974 1.395461 3.582225 4.887800 18 C 3.670590 4.418253 5.878876 4.269223 2.216250 19 C 4.441680 4.372789 2.449508 4.860357 5.827720 20 C 4.721128 4.817432 2.436658 4.643230 6.143562 21 C 4.797863 2.528264 3.431183 6.003718 5.391095 22 C 3.914188 4.501273 6.160120 4.777148 2.434857 23 C 5.056296 5.075262 2.789211 5.165791 6.511440 24 C 4.938952 5.563795 7.017536 5.310682 3.584805 25 C 5.598204 3.473261 4.010751 6.515434 6.178962 26 C 6.158721 6.710645 8.315319 6.567671 4.720255 27 C 5.222325 5.812357 7.020962 5.361509 4.125833 28 C 7.353201 7.848650 9.419952 7.641186 5.971037 29 C 6.585544 7.093421 8.294846 6.628152 5.511509 30 C 7.535517 8.014655 9.410300 7.666508 6.300528 31 C 8.919400 9.352179 10.718738 8.978409 7.720762 32 H 1.095127 2.809139 2.640985 2.159847 2.117401 33 H 2.859077 1.092781 3.454934 4.186541 2.640140 34 H 2.721237 1.089930 2.898098 4.204007 3.028088 35 H 2.159654 4.168637 3.514231 1.090446 2.735111 36 H 2.170109 4.239961 2.693447 1.092373 3.443212 37 H 2.162448 4.697366 4.011357 1.092032 2.723079 38 H 3.226891 2.447999 2.688623 3.763440 3.749339 39 H 3.731381 3.917775 2.132991 3.571889 4.906906 40 H 5.160550 5.044327 3.426020 5.653625 6.478211 41 H 5.601748 5.737208 3.423532 5.338210 6.998019 42 H 4.941449 2.861272 3.751272 6.230920 5.524763 43 H 4.949147 5.359082 7.156572 5.826113 3.494499 44 H 6.457874 4.456315 4.798146 7.242509 7.037308 45 H 6.334268 6.883162 8.582553 6.862124 4.839561 46 H 4.576290 5.201295 6.168529 4.618786 3.724501 47 H 8.291074 8.757963 10.408371 8.610351 6.866669 48 H 7.056877 7.529456 8.545671 6.968481 6.149170 16 17 18 19 20 16 C 0.000000 17 C 2.373087 0.000000 18 C 6.631525 6.767324 0.000000 19 C 1.383832 2.789410 7.989052 0.000000 20 C 2.755843 1.392028 8.106463 2.427815 0.000000 21 C 3.399554 4.188195 6.862615 4.127613 4.808121 22 C 6.648345 7.246040 1.368299 8.003639 8.519612 23 C 2.362499 2.386245 8.615942 1.386727 1.385422 24 C 7.907605 7.745389 1.475053 9.255343 9.116626 25 C 4.531861 4.157771 7.379785 5.129257 4.790336 26 C 9.122829 9.106308 2.508231 10.484591 10.473322 27 C 8.094586 7.514555 2.483811 9.391620 8.887427 28 C 10.318200 10.100164 3.778988 11.671558 11.478771 29 C 9.417781 8.685823 3.763243 10.696570 10.046185 30 C 10.449892 9.912118 4.266759 11.767451 11.285332 31 C 11.803785 11.137761 5.704849 13.105990 12.499749 32 H 2.765237 3.841926 4.315324 3.983816 4.806272 33 H 4.122827 4.471246 3.651881 5.449177 5.722982 34 H 2.942441 4.211382 4.670924 4.230845 5.211458 35 H 4.558198 3.777755 4.067697 5.575615 4.938680 36 H 3.390380 2.954823 5.334454 4.165588 3.801814 37 H 4.579520 4.587081 4.291650 5.536884 5.538739 38 H 3.964232 2.856769 4.914652 5.015084 4.170673 39 H 3.354519 1.083656 6.547168 3.873024 2.148861 40 H 2.153663 3.872020 8.653314 1.082655 3.413037 41 H 3.838864 2.167470 8.870133 3.400136 1.083191 42 H 3.332121 4.695230 7.086483 3.994957 5.206576 43 H 7.563417 8.280954 2.213269 8.910044 9.542818 44 H 5.406235 4.677451 8.121601 5.875930 5.193428 45 H 9.246871 9.498334 2.735531 10.611677 10.839946 46 H 7.324776 6.548554 2.671916 8.577119 7.910667 47 H 11.254843 11.133971 4.655674 12.617017 12.511178 48 H 9.756692 8.769408 4.633401 10.980010 10.095146 21 22 23 24 25 21 C 0.000000 22 C 6.831152 0.000000 23 C 4.757864 8.823319 0.000000 24 C 7.924914 2.537096 9.767267 0.000000 25 C 2.090772 7.698502 5.219578 8.155595 0.000000 26 C 9.009606 3.024027 11.071061 1.401177 9.321803 27 C 8.087391 3.766339 9.712271 1.400713 7.969409 28 C 10.084069 4.405726 12.173535 2.421789 10.193743 29 C 9.266851 4.947894 10.947029 2.421645 8.969042 30 C 10.199582 5.203960 12.116970 2.791853 10.032820 31 C 11.461032 6.617900 13.394077 4.229959 11.150560 32 H 4.770740 4.231338 4.834855 5.697051 5.925147 33 H 3.246770 3.813515 6.102676 4.681527 3.888170 34 H 2.643484 4.435911 5.189863 5.960638 4.134363 35 H 6.320447 4.866927 5.701772 4.858481 6.509539 36 H 5.986469 5.798920 4.307492 6.372974 6.460495 37 H 6.876040 4.679948 5.932589 5.331860 7.535512 38 H 3.771610 5.620307 5.061287 5.617481 3.252694 39 H 4.684267 7.216512 3.372771 7.354051 4.244383 40 H 4.578327 8.519601 2.162821 9.983486 5.826331 41 H 5.646080 9.387810 2.141178 9.782089 5.306558 42 H 1.081178 6.853682 4.882412 8.263177 3.151685 43 H 7.550227 1.079872 9.793414 2.941860 8.483931 44 H 3.134985 8.548963 5.753180 8.768842 1.080450 45 H 9.156507 2.728795 11.316230 2.161696 9.690783 46 H 7.440732 4.029288 8.800730 2.146219 7.206388 47 H 10.959577 5.070321 13.168550 3.406345 11.131466 48 H 9.594715 5.890047 11.098842 3.406452 9.071311 26 27 28 29 30 26 C 0.000000 27 C 2.416383 0.000000 28 C 1.385770 2.791278 0.000000 29 C 2.790437 1.386813 2.428044 0.000000 30 C 2.407517 2.408020 1.400094 1.399081 0.000000 31 C 3.721772 3.722895 2.455602 2.455624 1.438107 32 H 6.806192 6.150468 8.075833 7.529427 8.390956 33 H 5.783993 4.955925 6.881412 6.199604 7.059178 34 H 6.992690 6.425750 8.223879 7.746501 8.555115 35 H 6.178469 4.656455 7.118189 5.839433 6.972063 36 H 7.649027 6.344737 8.705569 7.579608 8.674477 37 H 6.462380 5.534666 7.555597 6.775160 7.691037 38 H 6.957048 5.257950 7.818060 6.346787 7.551865 39 H 8.744904 6.944135 9.630829 8.023462 9.309770 40 H 11.154490 10.226563 12.389848 11.558341 12.574066 41 H 11.163229 9.422790 12.095135 10.502649 11.794350 42 H 9.278061 8.587455 10.432382 9.821795 10.678504 43 H 2.917800 4.303765 4.248519 5.302233 5.278027 44 H 9.941645 8.438613 10.712641 9.329044 10.431659 45 H 1.084585 3.403792 2.134230 3.874893 3.386333 46 H 3.394079 1.083604 3.874795 2.149139 3.394984 47 H 2.149517 3.875359 1.084118 3.408592 2.156378 48 H 3.874618 2.150693 3.408487 1.084211 2.154975 31 32 33 34 35 31 C 0.000000 32 H 9.800184 0.000000 33 H 8.384323 3.332472 0.000000 34 H 9.933503 2.564997 1.782786 0.000000 35 H 8.220654 3.061696 4.261921 4.696763 0.000000 36 H 9.958696 2.504166 4.745249 4.524657 1.777711 37 H 9.003645 2.488936 4.907379 4.832243 1.774824 38 H 8.731699 4.038558 2.563297 3.505524 3.446769 39 H 10.466700 4.295154 4.513217 4.671189 3.443784 40 H 13.939094 4.519894 6.127572 4.697153 6.462680 41 H 12.944758 5.779926 6.577927 6.219187 5.489323 42 H 11.986784 4.679058 3.638112 2.535644 6.706346 43 H 6.620329 5.167854 4.628957 5.197774 5.929501 44 H 11.461083 6.865201 4.777558 5.186107 7.123815 45 H 4.587660 6.827256 5.991949 6.998731 6.634127 46 H 4.601846 5.588601 4.449807 5.924449 3.815682 47 H 2.673548 8.952086 7.777838 9.065158 8.133051 48 H 2.673103 8.065316 6.683796 8.285769 6.068025 36 37 38 39 40 36 H 0.000000 37 H 1.774228 0.000000 38 H 3.959080 4.798865 0.000000 39 H 3.084800 4.626158 2.395781 0.000000 40 H 4.987336 6.207783 5.990305 4.955613 0.000000 41 H 4.456315 6.226687 4.730841 2.502868 4.297054 42 H 6.208353 6.992564 4.582455 5.348453 4.208407 43 H 6.843610 5.657489 6.598424 8.271467 9.359671 44 H 7.146520 8.296517 3.770178 4.606193 6.601518 45 H 7.949660 6.662000 7.478997 9.249051 11.193720 46 H 5.527167 4.944286 4.334798 5.921455 9.463723 47 H 9.686420 8.461408 8.853104 10.690752 13.298202 48 H 7.834302 7.198744 6.437821 8.001760 11.898386 41 42 43 44 45 41 H 0.000000 42 H 6.130525 0.000000 43 H 10.429949 7.504157 0.000000 44 H 5.510407 4.167953 9.337681 0.000000 45 H 11.601266 9.302993 2.269697 10.389921 0.000000 46 H 8.400441 8.008234 4.772268 7.644158 4.294738 47 H 13.148477 11.261106 4.705556 11.660765 2.462132 48 H 10.447192 10.240436 6.321973 9.316571 4.959040 46 47 48 46 H 0.000000 47 H 4.958894 0.000000 48 H 2.485760 4.300887 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2893850 0.0618054 0.0598615 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3108.1289621045 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : TetraHydroFuran, Eps= 7.425700 Eps(inf)= 1.974025 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-44069.chk" B after Tr= 0.000000 0.000001 -0.000000 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= 41270043. Iteration 1 A*A^-1 deviation from unit magnitude is 4.22D-15 for 241. Iteration 1 A*A^-1 deviation from orthogonality is 2.40D-15 for 1343 232. Iteration 1 A^-1*A deviation from unit magnitude is 4.44D-15 for 241. Iteration 1 A^-1*A deviation from orthogonality is 2.00D-15 for 3009 301. Error on total polarization charges = 0.00945 SCF Done: E(RM062X) = -1794.88001253 A.U. after 3 cycles NFock= 3 Conv=0.87D-08 -V/T= 2.0070 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000553 -0.000003163 -0.000001872 2 9 0.000000350 -0.000002422 -0.000000406 3 9 -0.000000234 0.000001253 0.000000047 4 8 -0.000000270 0.000001476 0.000000642 5 7 -0.000000173 -0.000000897 0.000002780 6 7 0.000000048 -0.000000175 -0.000001398 7 7 -0.000000364 0.000000122 0.000004093 8 7 -0.000000448 -0.000001145 0.000005154 9 7 -0.000000446 0.000002724 -0.000000325 10 6 -0.000000122 0.000000038 0.000000150 11 6 0.000000122 -0.000000417 -0.000001650 12 6 0.000000046 -0.000001314 0.000001365 13 6 -0.000000118 0.000000314 0.000000038 14 6 0.000000043 0.000001033 -0.000002831 15 6 0.000000411 -0.000001086 -0.000001684 16 6 0.000000261 -0.000000837 -0.000000288 17 6 -0.000000174 0.000001915 0.000000571 18 6 0.000000149 -0.000001145 -0.000001583 19 6 0.000000083 -0.000000635 -0.000000139 20 6 -0.000000301 0.000002259 0.000000334 21 6 0.000000382 -0.000002348 0.000003681 22 6 0.000000484 -0.000002770 -0.000001637 23 6 -0.000000127 0.000000969 0.000000090 24 6 0.000000220 -0.000000288 -0.000001216 25 6 0.000000022 0.000000030 0.000004721 26 6 0.000000181 -0.000001112 -0.000001545 27 6 -0.000000194 0.000001275 -0.000000669 28 6 0.000000074 -0.000000372 -0.000001128 29 6 -0.000000362 0.000002083 -0.000000603 30 6 -0.000000226 0.000001261 -0.000000782 31 6 0.000000085 0.000002195 -0.000000707 32 1 0.000000333 -0.000001448 -0.000002036 33 1 0.000000075 -0.000001444 0.000001574 34 1 0.000000320 -0.000002585 0.000000882 35 1 -0.000000136 0.000001993 -0.000002384 36 1 -0.000000005 0.000001491 -0.000002819 37 1 0.000000165 0.000000665 -0.000004051 38 1 -0.000000279 0.000001483 0.000001787 39 1 -0.000000469 0.000002895 0.000000605 40 1 0.000000233 -0.000001619 -0.000000403 41 1 -0.000000521 0.000003473 0.000000560 42 1 0.000000197 -0.000003096 0.000003123 43 1 0.000000620 -0.000003731 -0.000001807 44 1 -0.000000568 0.000001114 0.000005932 45 1 0.000000450 -0.000002318 -0.000002009 46 1 -0.000000219 0.000001897 -0.000000499 47 1 0.000000274 -0.000000919 -0.000001556 48 1 -0.000000425 0.000003327 -0.000000103 ------------------------------------------------------------------- Cartesian Forces: Max 0.000005932 RMS 0.000001631 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000303 RMS 0.000000075 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 62 DE= -3.77D-11 DEPred=-2.21D-11 R= 1.71D+00 Trust test= 1.71D+00 RLast= 1.10D-04 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 -1 0 0 -1 0 -1 0 0 -1 -1 0 -1 0 0 -1 -1 ITU= 0 0 -1 0 -1 -1 0 0 -1 0 0 -1 -1 -1 0 -1 0 0 -1 -1 ITU= 0 -1 -1 0 0 0 0 0 -1 0 0 0 0 0 -1 1 1 0 1 0 ITU= 0 0 Eigenvalues --- 0.00051 0.00280 0.00396 0.00508 0.00571 Eigenvalues --- 0.00919 0.00941 0.01316 0.01492 0.01523 Eigenvalues --- 0.01586 0.01821 0.01934 0.02089 0.02101 Eigenvalues --- 0.02148 0.02155 0.02184 0.02187 0.02195 Eigenvalues --- 0.02200 0.02205 0.02215 0.02237 0.02254 Eigenvalues --- 0.02270 0.02279 0.02283 0.02305 0.02495 Eigenvalues --- 0.02508 0.02622 0.02807 0.02982 0.04053 Eigenvalues --- 0.04887 0.05166 0.05283 0.05630 0.05651 Eigenvalues --- 0.05720 0.05831 0.06627 0.06840 0.07143 Eigenvalues --- 0.07769 0.08419 0.08542 0.09264 0.12503 Eigenvalues --- 0.14090 0.15085 0.15466 0.15934 0.15985 Eigenvalues --- 0.16000 0.16001 0.16004 0.16006 0.16010 Eigenvalues --- 0.16014 0.16044 0.16105 0.16249 0.17304 Eigenvalues --- 0.17548 0.19946 0.20451 0.21522 0.22033 Eigenvalues --- 0.22517 0.22747 0.23214 0.23890 0.24098 Eigenvalues --- 0.24201 0.24466 0.24902 0.25000 0.25139 Eigenvalues --- 0.25342 0.25502 0.25983 0.26753 0.27578 Eigenvalues --- 0.28380 0.28869 0.29637 0.30642 0.31541 Eigenvalues --- 0.32633 0.33612 0.33884 0.34131 0.34520 Eigenvalues --- 0.34570 0.34571 0.34769 0.34893 0.35157 Eigenvalues --- 0.35461 0.35475 0.35532 0.35574 0.35635 Eigenvalues --- 0.35672 0.35717 0.35929 0.36097 0.36327 Eigenvalues --- 0.37169 0.39702 0.40655 0.42172 0.42437 Eigenvalues --- 0.42978 0.43456 0.44373 0.46013 0.46312 Eigenvalues --- 0.46585 0.47029 0.47358 0.47510 0.47720 Eigenvalues --- 0.48056 0.48679 0.49633 0.50671 0.52454 Eigenvalues --- 0.52859 0.53377 0.54901 0.56617 0.60837 Eigenvalues --- 0.63693 0.65529 1.29173 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 62 61 60 59 58 57 56 55 54 53 RFO step: Lambda=-1.20089585D-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: 0.34990 0.65010 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00002186 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29779 0.00000 -0.00000 0.00000 -0.00000 3.29779 R2 3.24217 -0.00000 -0.00000 0.00000 -0.00000 3.24217 R3 2.55464 0.00000 0.00000 -0.00000 0.00000 2.55464 R4 2.53213 0.00000 -0.00000 0.00000 -0.00000 2.53213 R5 2.65871 -0.00000 -0.00000 0.00000 -0.00000 2.65871 R6 1.83934 -0.00000 -0.00000 0.00000 -0.00000 1.83934 R7 2.54915 -0.00000 -0.00000 -0.00000 -0.00000 2.54915 R8 2.74124 -0.00000 -0.00000 -0.00000 -0.00000 2.74124 R9 2.53557 -0.00000 0.00000 -0.00000 -0.00000 2.53557 R10 2.44885 -0.00000 -0.00000 -0.00000 -0.00000 2.44885 R11 2.60878 -0.00000 0.00000 -0.00000 0.00000 2.60878 R12 2.49833 -0.00000 -0.00000 -0.00000 -0.00000 2.49833 R13 2.49887 0.00000 -0.00000 0.00000 0.00000 2.49887 R14 2.56132 0.00000 0.00000 0.00000 0.00000 2.56132 R15 2.18818 -0.00000 -0.00000 0.00000 -0.00000 2.18818 R16 2.93982 0.00000 -0.00000 0.00000 0.00000 2.93982 R17 2.92475 0.00000 0.00000 0.00000 0.00000 2.92475 R18 2.89469 -0.00000 -0.00000 0.00000 -0.00000 2.89469 R19 2.89268 0.00000 0.00000 -0.00000 -0.00000 2.89268 R20 2.84854 0.00000 0.00000 0.00000 0.00000 2.84854 R21 2.06949 0.00000 0.00000 -0.00000 0.00000 2.06949 R22 2.06506 -0.00000 -0.00000 -0.00000 -0.00000 2.06506 R23 2.05967 -0.00000 -0.00000 -0.00000 -0.00000 2.05967 R24 2.63332 -0.00000 0.00000 -0.00000 -0.00000 2.63332 R25 2.63704 -0.00000 -0.00000 -0.00000 -0.00000 2.63704 R26 2.06065 -0.00000 -0.00000 0.00000 0.00000 2.06065 R27 2.06429 -0.00000 0.00000 -0.00000 -0.00000 2.06429 R28 2.06364 0.00000 0.00000 -0.00000 -0.00000 2.06364 R29 2.61506 0.00000 -0.00000 0.00000 -0.00000 2.61506 R30 2.63055 0.00000 0.00000 -0.00000 0.00000 2.63055 R31 2.04781 -0.00000 0.00000 -0.00000 -0.00000 2.04781 R32 2.58571 0.00000 0.00000 0.00000 0.00000 2.58571 R33 2.78745 0.00000 0.00000 0.00000 0.00000 2.78745 R34 2.62053 0.00000 0.00000 -0.00000 0.00000 2.62054 R35 2.04592 0.00000 -0.00000 0.00000 0.00000 2.04592 R36 2.61807 0.00000 -0.00000 0.00000 -0.00000 2.61807 R37 2.04693 0.00000 0.00000 -0.00000 0.00000 2.04693 R38 2.04313 -0.00000 -0.00000 0.00000 0.00000 2.04313 R39 2.04066 -0.00000 -0.00000 -0.00000 -0.00000 2.04066 R40 2.64784 -0.00000 0.00000 0.00000 0.00000 2.64784 R41 2.64696 0.00000 0.00000 -0.00000 0.00000 2.64696 R42 2.04176 0.00000 0.00000 0.00000 0.00000 2.04176 R43 2.61873 0.00000 -0.00000 0.00000 -0.00000 2.61873 R44 2.04957 -0.00000 -0.00000 -0.00000 -0.00000 2.04957 R45 2.62070 0.00000 0.00000 0.00000 0.00000 2.62070 R46 2.04771 -0.00000 -0.00000 -0.00000 -0.00000 2.04771 R47 2.64579 0.00000 0.00000 -0.00000 0.00000 2.64579 R48 2.04869 0.00000 0.00000 -0.00000 -0.00000 2.04869 R49 2.64388 0.00000 -0.00000 0.00000 -0.00000 2.64388 R50 2.04886 0.00000 -0.00000 0.00000 0.00000 2.04886 R51 2.71763 0.00000 0.00000 0.00000 0.00000 2.71763 A1 1.56070 -0.00000 0.00000 -0.00000 -0.00000 1.56070 A2 1.87626 0.00000 -0.00000 0.00000 0.00000 1.87626 A3 2.09755 0.00000 -0.00000 0.00000 -0.00000 2.09755 A4 1.91305 0.00000 -0.00000 0.00000 0.00000 1.91305 A5 2.26402 -0.00000 -0.00000 0.00000 -0.00000 2.26402 A6 1.95065 -0.00000 0.00000 -0.00000 0.00000 1.95065 A7 1.79294 0.00000 -0.00000 0.00000 0.00000 1.79294 A8 1.79177 -0.00000 -0.00000 0.00000 -0.00000 1.79177 A9 1.87158 0.00000 0.00000 -0.00000 -0.00000 1.87158 A10 1.90138 0.00000 -0.00000 0.00000 -0.00000 1.90138 A11 1.92961 -0.00000 -0.00000 0.00000 0.00000 1.92961 A12 1.92125 -0.00000 -0.00000 0.00000 -0.00000 1.92125 A13 1.91053 0.00000 0.00000 -0.00000 0.00000 1.91053 A14 1.92867 0.00000 0.00000 -0.00000 0.00000 1.92867 A15 1.94042 0.00000 0.00000 -0.00000 0.00000 1.94042 A16 1.94841 -0.00000 0.00000 -0.00000 -0.00000 1.94841 A17 1.85779 -0.00000 -0.00000 0.00000 -0.00000 1.85779 A18 1.92060 0.00000 -0.00000 -0.00000 -0.00000 1.92060 A19 1.91218 -0.00000 0.00000 0.00000 0.00000 1.91218 A20 1.88230 0.00000 -0.00000 0.00000 0.00000 1.88230 A21 1.92779 0.00000 -0.00000 0.00000 -0.00000 1.92779 A22 1.89952 -0.00000 0.00000 -0.00000 0.00000 1.89952 A23 1.87792 -0.00000 0.00000 -0.00000 0.00000 1.87792 A24 1.89321 -0.00000 -0.00000 0.00000 -0.00000 1.89321 A25 1.95321 -0.00000 0.00000 -0.00000 0.00000 1.95321 A26 1.91160 0.00000 0.00000 -0.00000 -0.00000 1.91160 A27 2.13273 -0.00000 0.00000 -0.00000 -0.00000 2.13273 A28 2.11511 -0.00000 -0.00000 0.00000 0.00000 2.11511 A29 2.03535 0.00000 -0.00000 0.00000 -0.00000 2.03535 A30 1.91670 0.00000 0.00000 -0.00000 0.00000 1.91670 A31 1.92914 -0.00000 0.00000 -0.00000 0.00000 1.92914 A32 1.91892 0.00000 0.00000 0.00000 0.00000 1.91892 A33 1.90342 -0.00000 -0.00000 -0.00000 -0.00000 1.90342 A34 1.89931 -0.00000 -0.00000 0.00000 -0.00000 1.89931 A35 1.89591 -0.00000 -0.00000 0.00000 -0.00000 1.89591 A36 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Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000145 0.000006 NO RMS Displacement 0.000022 0.000004 NO Predicted change in Energy=-4.112524D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.754065 -1.556148 2.612421 2 9 0 -3.553503 -0.916332 1.743560 3 9 0 -6.941332 -0.984602 -1.483195 4 8 0 -0.784393 0.301720 -1.226864 5 7 0 -2.197485 2.004083 0.781244 6 7 0 1.567659 -1.039562 0.239324 7 7 0 -1.989673 2.741078 -0.329307 8 7 0 -3.821825 3.467803 0.764240 9 7 0 8.692223 0.789761 -1.727341 10 6 0 -1.505908 -0.181827 -0.120048 11 6 0 -0.868392 -1.541081 0.287586 12 6 0 -1.382558 0.832741 1.042211 13 6 0 -2.976640 -0.398232 -0.489567 14 6 0 -0.781959 -2.492219 -0.908673 15 6 0 0.496944 -1.353661 0.898269 16 6 0 -3.934258 -0.760066 0.455879 17 6 0 -3.422258 -0.242379 -1.802748 18 6 0 2.666618 -0.934877 1.068261 19 6 0 -5.270398 -0.963019 0.158339 20 6 0 -4.754773 -0.437290 -2.155106 21 6 0 -3.298957 2.439988 1.411384 22 6 0 2.412612 -1.177114 2.390776 23 6 0 -5.654067 -0.794281 -1.163531 24 6 0 3.971124 -0.574313 0.481711 25 6 0 -2.987417 3.607764 -0.294654 26 6 0 5.155679 -0.667571 1.224294 27 6 0 4.030151 -0.128928 -0.844994 28 6 0 6.372304 -0.315599 0.661890 29 6 0 5.242516 0.224036 -1.418438 30 6 0 6.417064 0.132544 -0.663790 31 6 0 7.677357 0.496612 -1.253086 32 1 0 -1.521969 -1.972916 1.052869 33 1 0 -0.337314 1.141086 1.123203 34 1 0 -1.711339 0.407150 1.990221 35 1 0 -0.120401 -2.072906 -1.667350 36 1 0 -1.770851 -2.649564 -1.345266 37 1 0 -0.384165 -3.457671 -0.588992 38 1 0 -1.022319 1.238112 -1.344963 39 1 0 -2.696926 0.030404 -2.560239 40 1 0 -5.980194 -1.239423 0.927709 41 1 0 -5.097958 -0.317295 -3.175462 42 1 0 -3.666347 1.987457 2.321981 43 1 0 3.091408 -1.146317 3.230067 44 1 0 -3.109551 4.364494 -1.056112 45 1 0 5.133576 -1.029306 2.246539 46 1 0 3.112444 -0.061609 -1.417252 47 1 0 7.287268 -0.390894 1.238505 48 1 0 5.285718 0.570985 -2.444729 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.440657 0.000000 3 F 8.736125 4.679102 0.000000 4 O 4.534163 4.239699 6.295096 0.000000 5 N 4.973942 3.360604 6.046819 2.987870 0.000000 6 N 2.561325 5.338934 8.681764 3.079106 4.871730 7 N 5.886256 4.485420 6.303259 2.865096 1.348952 8 N 7.042345 4.500189 5.882703 4.818150 2.186606 9 N 9.346184 12.841951 15.735820 9.502363 11.240699 10 C 3.802976 2.864468 5.660959 1.406927 2.463495 11 C 2.835040 3.117690 6.350271 2.386741 3.818163 12 C 3.568964 2.874743 6.370274 2.405928 1.450604 13 C 4.988112 2.363907 4.129154 2.416504 2.827218 14 C 3.953947 4.147193 6.367171 2.812001 5.007620 15 C 1.745116 4.160757 7.818921 2.983002 4.306748 16 C 5.221570 1.351856 3.585097 3.725677 3.280665 17 C 6.217828 3.612165 3.610664 2.754273 3.636437 18 C 2.535403 6.256699 9.941082 4.325072 5.690286 19 C 6.532112 2.337270 2.342461 4.862365 4.316770 20 C 7.370784 4.107569 2.352033 4.143873 4.595887 21 C 5.817093 3.382310 5.776963 4.225586 1.341764 22 C 1.715684 6.006782 10.126252 5.049268 5.827829 23 C 7.476791 3.588654 1.339948 4.991889 4.853962 24 C 3.981632 7.637359 11.095535 5.128509 6.692501 25 C 7.008264 4.994219 6.175427 4.080718 2.086467 26 C 4.700071 8.728194 12.400351 6.498627 7.836009 27 C 4.972264 8.051858 11.023290 4.848825 6.780695 28 C 6.075207 10.002627 13.501921 7.427435 8.878989 29 C 6.289918 9.416402 12.243821 6.030453 7.959948 30 C 6.756833 10.310562 13.430048 7.225417 8.933154 31 C 8.190722 11.709334 14.695340 8.464034 10.194285 32 H 2.790382 2.391768 6.064477 3.303812 4.043095 33 H 3.268631 3.868034 7.411134 2.535198 2.078926 34 H 3.212459 2.281669 6.430740 3.349624 2.061105 35 H 4.398656 4.975757 6.909661 2.504748 5.189579 36 H 4.820171 3.965197 5.433692 3.114033 5.134247 37 H 3.893636 4.684432 7.064851 3.834069 5.915778 38 H 5.159876 4.537345 6.324103 0.973337 2.547251 39 H 6.417390 4.489178 4.495025 2.347187 3.912846 40 H 6.949016 2.580471 2.607907 5.832124 4.985045 41 H 8.323492 5.190468 2.589806 4.773579 5.427436 42 H 5.672877 2.962988 5.834212 4.872543 2.128780 43 H 2.452065 6.813035 11.085887 6.081355 6.625265 44 H 7.964902 5.993528 6.593767 4.684191 3.127184 45 H 4.426234 8.702361 12.637892 6.989886 8.068022 46 H 4.902435 7.426718 10.096271 3.918366 6.107030 47 H 6.777034 10.865242 14.498731 8.468144 9.793137 48 H 7.115851 9.893721 12.363056 6.196930 8.273995 6 7 8 9 10 6 N 0.000000 7 N 5.222183 0.000000 8 N 7.045453 2.254052 0.000000 9 N 7.614040 10.948289 13.037686 0.000000 10 C 3.211179 2.970049 4.411942 10.369631 0.000000 11 C 2.487609 4.469308 5.834285 10.044805 1.555688 12 C 3.585237 2.427221 3.601506 10.448611 1.547711 13 C 4.646853 3.294701 4.151216 11.794311 1.531806 14 C 2.991457 5.402003 6.896469 10.059907 2.546359 15 C 1.295877 4.945411 6.474275 8.868522 2.534083 16 C 5.513266 4.081169 4.240590 12.907224 2.561823 17 C 5.450214 3.622754 4.529297 12.158604 2.550989 18 C 1.380509 6.094825 7.847032 6.862775 4.403310 19 C 6.838965 4.972051 4.700815 14.197986 3.854756 20 C 6.787427 4.591443 4.964144 13.509638 3.842115 21 C 6.096306 2.198837 1.322343 12.504528 3.526219 22 C 2.315515 6.490854 7.942863 7.762795 4.759163 23 C 7.360808 5.159697 5.023820 14.444483 4.321016 24 C 2.460051 6.868819 8.783426 5.387892 5.523951 25 C 6.529280 1.322059 1.355390 12.099906 4.072636 26 C 3.739309 8.067752 9.894874 4.831471 6.813218 27 C 2.840575 6.688882 8.785193 4.832954 5.583573 28 C 4.877222 8.958148 10.874046 3.508884 7.918052 29 C 4.224858 7.734744 9.871594 3.509408 6.884168 30 C 5.070126 8.808494 10.862691 2.596039 7.947828 31 C 6.474220 9.967069 12.046939 1.157933 9.277737 32 H 3.328485 4.934663 5.913887 10.940369 2.141026 33 H 3.027440 2.720303 4.205268 9.475314 2.159024 34 H 3.988790 3.302257 3.914687 11.054445 2.200530 35 H 2.748228 5.334696 7.093139 9.266111 2.808906 36 H 4.030965 5.489907 6.788128 11.020474 2.767866 37 H 3.216050 6.408555 7.849263 10.085501 3.494191 38 H 3.795491 2.055782 4.154214 9.732397 1.936621 39 H 5.212395 3.581204 4.912563 11.444783 2.723619 40 H 7.581815 5.774837 5.181048 15.048146 4.715458 41 H 7.524154 5.207272 5.610412 13.910130 4.717704 42 H 6.394930 3.226222 2.154566 13.060082 3.916223 43 H 3.358237 7.321091 8.669671 7.726151 5.769647 44 H 7.263489 2.101868 2.150597 12.349540 4.910898 45 H 4.092038 8.461173 10.130173 5.636017 7.099415 46 H 2.467185 5.922016 8.080825 5.652868 4.798580 47 H 5.842350 9.916094 11.769724 3.487705 8.899961 48 H 4.860243 7.881347 10.081486 3.488092 7.217829 11 12 13 14 15 11 C 0.000000 12 C 2.543394 0.000000 13 C 2.520869 2.530363 0.000000 14 C 1.530741 3.901541 3.062198 0.000000 15 C 1.507383 2.886797 3.860663 2.489367 0.000000 16 C 3.168255 3.064636 1.393493 3.846991 4.492618 17 C 3.546598 3.661974 1.395461 3.582224 4.887799 18 C 3.670591 4.418255 5.878876 4.269223 2.216250 19 C 4.441680 4.372789 2.449508 4.860355 5.827721 20 C 4.721128 4.817432 2.436658 4.643229 6.143562 21 C 4.797862 2.528264 3.431180 6.003716 5.391096 22 C 3.914188 4.501272 6.160119 4.777148 2.434857 23 C 5.056296 5.075262 2.789211 5.165790 6.511440 24 C 4.938951 5.563800 7.017536 5.310680 3.584805 25 C 5.598203 3.473261 4.010750 6.515433 6.178962 26 C 6.158724 6.710636 8.315316 6.567681 4.720257 27 C 5.222321 5.812380 7.020966 5.361492 4.125831 28 C 7.353203 7.848644 9.419949 7.641192 5.971039 29 C 6.585541 7.093442 8.294850 6.628137 5.511507 30 C 7.535517 8.014663 9.410301 7.666504 6.300528 31 C 8.919399 9.352188 10.718738 8.978405 7.720762 32 H 1.095127 2.809138 2.640986 2.159847 2.117401 33 H 2.859077 1.092781 3.454934 4.186542 2.640141 34 H 2.721237 1.089930 2.898098 4.204007 3.028090 35 H 2.159654 4.168638 3.514229 1.090446 2.735111 36 H 2.170109 4.239961 2.693445 1.092373 3.443212 37 H 2.162448 4.697366 4.011356 1.092032 2.723079 38 H 3.226891 2.448000 2.688623 3.763441 3.749338 39 H 3.731382 3.917775 2.132991 3.571890 4.906905 40 H 5.160550 5.044327 3.426020 5.653622 6.478213 41 H 5.601748 5.737207 3.423532 5.338209 6.998019 42 H 4.941447 2.861272 3.751268 6.230916 5.524764 43 H 4.949147 5.359082 7.156572 5.826113 3.494499 44 H 6.457874 4.456315 4.798145 7.242509 7.037307 45 H 6.334274 6.883140 8.582548 6.862144 4.839565 46 H 4.576284 5.201333 6.168538 4.618755 3.724497 47 H 8.291077 8.757950 10.408366 8.610363 6.866671 48 H 7.056872 7.529487 8.545678 6.968457 6.149167 16 17 18 19 20 16 C 0.000000 17 C 2.373087 0.000000 18 C 6.631526 6.767323 0.000000 19 C 1.383832 2.789410 7.989054 0.000000 20 C 2.755843 1.392028 8.106462 2.427815 0.000000 21 C 3.399551 4.188191 6.862618 4.127609 4.808116 22 C 6.648347 7.246039 1.368299 8.003640 8.519612 23 C 2.362499 2.386245 8.615942 1.386727 1.385422 24 C 7.907606 7.745387 1.475053 9.255344 9.116625 25 C 4.531860 4.157768 7.379786 5.129256 4.790333 26 C 9.122827 9.106304 2.508231 10.484590 10.473320 27 C 8.094591 7.514556 2.483811 9.391623 8.887427 28 C 10.318198 10.100161 3.778988 11.671557 11.478768 29 C 9.417786 8.685824 3.763243 10.696573 10.046184 30 C 10.449894 9.912116 4.266759 11.767452 11.285330 31 C 11.803787 11.137759 5.704850 13.105991 12.499746 32 H 2.765238 3.841927 4.315325 3.983817 4.806274 33 H 4.122827 4.471246 3.651883 5.449177 5.722981 34 H 2.942443 4.211383 4.670927 4.230846 5.211459 35 H 4.558196 3.777753 4.067697 5.575613 4.938678 36 H 3.390377 2.954823 5.334454 4.165585 3.801814 37 H 4.579518 4.587081 4.291650 5.536882 5.538738 38 H 3.964232 2.856768 4.914650 5.015084 4.170673 39 H 3.354519 1.083656 6.547166 3.873024 2.148861 40 H 2.153663 3.872020 8.653316 1.082655 3.413037 41 H 3.838864 2.167470 8.870132 3.400136 1.083191 42 H 3.332117 4.695226 7.086487 3.994952 5.206571 43 H 7.563419 8.280953 2.213269 8.910046 9.542818 44 H 5.406234 4.677449 8.121602 5.875929 5.193426 45 H 9.246868 9.498330 2.735532 10.611675 10.839944 46 H 7.324785 6.548558 2.671916 8.577125 7.910668 47 H 11.254840 11.133967 4.655674 12.617014 12.511174 48 H 9.756699 8.769410 4.633401 10.980015 10.095145 21 22 23 24 25 21 C 0.000000 22 C 6.831153 0.000000 23 C 4.757859 8.823319 0.000000 24 C 7.924921 2.537096 9.767267 0.000000 25 C 2.090772 7.698500 5.219576 8.155600 0.000000 26 C 9.009594 3.024026 11.071060 1.401178 9.321787 27 C 8.087421 3.766342 9.712272 1.400713 7.969442 28 C 10.084061 4.405725 12.173533 2.421790 10.193731 29 C 9.266881 4.947897 10.947030 2.421645 8.969075 30 C 10.199593 5.203961 12.116970 2.791853 10.032831 31 C 11.461046 6.617901 13.394076 4.229960 11.150572 32 H 4.770737 4.231338 4.834857 5.697051 5.925145 33 H 3.246771 3.813514 6.102676 4.681533 3.888170 34 H 2.643485 4.435911 5.189864 5.960643 4.134363 35 H 6.320445 4.866928 5.701769 4.858479 6.509538 36 H 5.986465 5.798920 4.307490 6.372973 6.460494 37 H 6.876038 4.679949 5.932588 5.331857 7.535511 38 H 3.771610 5.620303 5.061287 5.617481 3.252694 39 H 4.684264 7.216510 3.372771 7.354048 4.244381 40 H 4.578323 8.519604 2.162821 9.983488 5.826330 41 H 5.646076 9.387809 2.141178 9.782087 5.306555 42 H 1.081178 6.853684 4.882406 8.263185 3.151686 43 H 7.550229 1.079872 9.793415 2.941862 8.483930 44 H 3.134985 8.548961 5.753178 8.768846 1.080451 45 H 9.156478 2.728790 11.316229 2.161696 9.690749 46 H 7.440782 4.029292 8.800733 2.146219 7.206444 47 H 10.959559 5.070319 13.168547 3.406345 11.131442 48 H 9.594760 5.890051 11.098843 3.406452 9.071363 26 27 28 29 30 26 C 0.000000 27 C 2.416383 0.000000 28 C 1.385770 2.791277 0.000000 29 C 2.790437 1.386813 2.428043 0.000000 30 C 2.407517 2.408020 1.400094 1.399081 0.000000 31 C 3.721772 3.722895 2.455602 2.455624 1.438107 32 H 6.806196 6.150464 8.075835 7.529423 8.390955 33 H 5.783981 4.955954 6.881404 6.199631 7.059188 34 H 6.992683 6.425771 8.223875 7.746521 8.555123 35 H 6.178479 4.656437 7.118196 5.839416 6.972058 36 H 7.649036 6.344722 8.705575 7.579594 8.674473 37 H 6.462394 5.534641 7.555607 6.775137 7.691031 38 H 6.957037 5.257967 7.818052 6.346802 7.551867 39 H 8.744899 6.944135 9.630824 8.023461 9.309767 40 H 11.154491 10.226568 12.389848 11.558345 12.574068 41 H 11.163226 9.422788 12.095131 10.502646 11.794346 42 H 9.278051 8.587485 10.432377 9.821824 10.678517 43 H 2.917796 4.303771 4.248518 5.302239 5.278030 44 H 9.941627 8.438646 10.712627 9.329078 10.431669 45 H 1.084585 3.403792 2.134230 3.874892 3.386333 46 H 3.394078 1.083604 3.874795 2.149139 3.394984 47 H 2.149517 3.875359 1.084118 3.408592 2.156379 48 H 3.874618 2.150693 3.408487 1.084211 2.154975 31 32 33 34 35 31 C 0.000000 32 H 9.800183 0.000000 33 H 8.384333 3.332471 0.000000 34 H 9.933512 2.564996 1.782786 0.000000 35 H 8.220649 3.061696 4.261922 4.696763 0.000000 36 H 9.958692 2.504166 4.745250 4.524656 1.777711 37 H 9.003638 2.488936 4.907379 4.832243 1.774824 38 H 8.731702 4.038558 2.563297 3.505524 3.446770 39 H 10.466696 4.295156 4.513217 4.671189 3.443783 40 H 13.939096 4.519895 6.127572 4.697154 6.462677 41 H 12.944753 5.779928 6.577927 6.219187 5.489321 42 H 11.986798 4.679055 3.638114 2.535644 6.706344 43 H 6.620332 5.167854 4.628956 5.197775 5.929501 44 H 11.461095 6.865200 4.777558 5.186107 7.123815 45 H 4.587659 6.827264 5.991922 6.998712 6.634147 46 H 4.601846 5.588594 4.449856 5.924483 3.815646 47 H 2.673548 8.952090 7.777822 9.065146 8.133063 48 H 2.673103 8.065311 6.683835 8.285797 6.067999 36 37 38 39 40 36 H 0.000000 37 H 1.774228 0.000000 38 H 3.959081 4.798865 0.000000 39 H 3.084802 4.626158 2.395780 0.000000 40 H 4.987333 6.207781 5.990305 4.955613 0.000000 41 H 4.456315 6.226687 4.730840 2.502868 4.297054 42 H 6.208347 6.992561 4.582454 5.348450 4.208402 43 H 6.843610 5.657489 6.598421 8.271465 9.359674 44 H 7.146519 8.296517 3.770177 4.606191 6.601517 45 H 7.949679 6.662031 7.478978 9.249046 11.193719 46 H 5.527139 4.944242 4.334832 5.921458 9.463729 47 H 9.686432 8.461427 8.853090 10.690747 13.298201 48 H 7.834279 7.198709 6.437847 8.001761 11.898391 41 42 43 44 45 41 H 0.000000 42 H 6.130520 0.000000 43 H 10.429948 7.504160 0.000000 44 H 5.510404 4.167953 9.337680 0.000000 45 H 11.601265 9.302967 2.269685 10.389885 0.000000 46 H 8.400439 8.008280 4.772276 7.644215 4.294738 47 H 13.148473 11.261090 4.705552 11.660738 2.462131 48 H 10.447188 10.240478 6.321980 9.316625 4.959040 46 47 48 46 H 0.000000 47 H 4.958894 0.000000 48 H 2.485760 4.300887 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2893850 0.0618053 0.0598615 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3108.1289069165 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : TetraHydroFuran, Eps= 7.425700 Eps(inf)= 1.974025 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-44069.chk" B after Tr= 0.000000 -0.000001 -0.000000 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= 41270043. Iteration 1 A*A^-1 deviation from unit magnitude is 4.00D-15 for 2217. Iteration 1 A*A^-1 deviation from orthogonality is 4.01D-15 for 1309 824. Iteration 1 A^-1*A deviation from unit magnitude is 4.00D-15 for 2217. Iteration 1 A^-1*A deviation from orthogonality is 2.28D-15 for 1471 492. Error on total polarization charges = 0.00945 SCF Done: E(RM062X) = -1794.88001253 A.U. after 4 cycles NFock= 4 Conv=0.40D-08 -V/T= 2.0070 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000506 -0.000003114 -0.000001906 2 9 0.000000353 -0.000002410 -0.000000432 3 9 -0.000000175 0.000001261 0.000000061 4 8 -0.000000241 0.000001387 0.000000583 5 7 0.000000028 -0.000001252 0.000002911 6 7 0.000000209 -0.000000180 -0.000001388 7 7 -0.000000257 0.000000259 0.000003748 8 7 -0.000000068 -0.000001202 0.000004891 9 7 -0.000000318 0.000002754 -0.000000380 10 6 0.000000050 0.000000009 0.000000200 11 6 0.000000193 -0.000000466 -0.000001613 12 6 0.000000099 -0.000001411 0.000001318 13 6 -0.000000043 0.000000373 0.000000156 14 6 0.000000032 0.000001043 -0.000002807 15 6 0.000000156 -0.000001138 -0.000001617 16 6 0.000000120 -0.000000907 -0.000000060 17 6 -0.000000348 0.000001942 0.000000297 18 6 0.000000305 -0.000001138 -0.000001460 19 6 0.000000054 -0.000000613 -0.000000249 20 6 -0.000000344 0.000002242 0.000000382 21 6 0.000000000 -0.000001912 0.000003623 22 6 0.000000515 -0.000002738 -0.000001802 23 6 -0.000000093 0.000000970 0.000000104 24 6 0.000000048 -0.000000300 -0.000001267 25 6 -0.000000445 0.000000104 0.000005126 26 6 0.000000220 -0.000001143 -0.000001591 27 6 -0.000000136 0.000001326 -0.000000629 28 6 0.000000164 -0.000000352 -0.000001328 29 6 -0.000000304 0.000002126 -0.000000492 30 6 -0.000000148 0.000001254 -0.000000748 31 6 -0.000000244 0.000002119 -0.000000566 32 1 0.000000327 -0.000001440 -0.000002060 33 1 0.000000098 -0.000001408 0.000001572 34 1 0.000000279 -0.000002607 0.000000904 35 1 -0.000000120 0.000002006 -0.000002407 36 1 -0.000000033 0.000001483 -0.000002830 37 1 0.000000169 0.000000670 -0.000004051 38 1 -0.000000317 0.000001572 0.000001810 39 1 -0.000000409 0.000002901 0.000000594 40 1 0.000000261 -0.000001612 -0.000000403 41 1 -0.000000498 0.000003467 0.000000586 42 1 0.000000218 -0.000003162 0.000003178 43 1 0.000000625 -0.000003721 -0.000001808 44 1 -0.000000501 0.000001004 0.000005983 45 1 0.000000451 -0.000002401 -0.000001996 46 1 -0.000000225 0.000001959 -0.000000482 47 1 0.000000232 -0.000000988 -0.000001588 48 1 -0.000000444 0.000003382 -0.000000069 ------------------------------------------------------------------- Cartesian Forces: Max 0.000005983 RMS 0.000001632 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000128 RMS 0.000000027 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 63 DE= -2.18D-11 DEPred=-4.11D-11 R= 5.31D-01 Trust test= 5.31D-01 RLast= 7.24D-05 DXMaxT set to 5.00D-02 ITU= 0 0 -1 0 -1 -1 0 0 -1 0 -1 0 0 -1 -1 0 -1 0 0 -1 ITU= -1 0 0 -1 0 -1 -1 0 0 -1 0 0 -1 -1 -1 0 -1 0 0 -1 ITU= -1 0 -1 -1 0 0 0 0 0 -1 0 0 0 0 0 -1 1 1 0 1 ITU= 0 0 0 Eigenvalues --- 0.00101 0.00262 0.00342 0.00485 0.00567 Eigenvalues --- 0.00923 0.00928 0.01300 0.01472 0.01502 Eigenvalues --- 0.01584 0.01821 0.01928 0.02091 0.02101 Eigenvalues --- 0.02147 0.02153 0.02183 0.02187 0.02195 Eigenvalues --- 0.02199 0.02205 0.02215 0.02237 0.02253 Eigenvalues --- 0.02270 0.02277 0.02282 0.02302 0.02485 Eigenvalues --- 0.02504 0.02618 0.02801 0.02953 0.04051 Eigenvalues --- 0.04885 0.05166 0.05284 0.05629 0.05652 Eigenvalues --- 0.05719 0.05828 0.06465 0.06605 0.07073 Eigenvalues --- 0.07723 0.08414 0.08493 0.09248 0.12463 Eigenvalues --- 0.13894 0.14866 0.15426 0.15932 0.15985 Eigenvalues --- 0.16000 0.16001 0.16004 0.16006 0.16010 Eigenvalues --- 0.16015 0.16044 0.16101 0.16238 0.17296 Eigenvalues --- 0.17497 0.19584 0.20446 0.21512 0.22037 Eigenvalues --- 0.22509 0.22756 0.23187 0.23870 0.24083 Eigenvalues --- 0.24198 0.24420 0.24898 0.25000 0.25084 Eigenvalues --- 0.25333 0.25468 0.25985 0.26694 0.27574 Eigenvalues --- 0.28165 0.28831 0.29649 0.30651 0.31523 Eigenvalues --- 0.32631 0.33501 0.33899 0.34118 0.34494 Eigenvalues --- 0.34564 0.34570 0.34769 0.34892 0.35121 Eigenvalues --- 0.35465 0.35474 0.35517 0.35576 0.35633 Eigenvalues --- 0.35683 0.35711 0.35936 0.36098 0.36304 Eigenvalues --- 0.37141 0.39566 0.40486 0.42076 0.42423 Eigenvalues --- 0.42951 0.43426 0.44354 0.45976 0.46205 Eigenvalues --- 0.46541 0.46914 0.47374 0.47476 0.47649 Eigenvalues --- 0.47939 0.48498 0.49629 0.50430 0.52402 Eigenvalues --- 0.52861 0.53296 0.54874 0.56609 0.60644 Eigenvalues --- 0.63607 0.65312 1.29237 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 63 62 61 60 59 58 57 56 55 54 RFO step: Lambda=-1.41892144D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. 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: 0.72842 0.27158 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00000501 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29779 -0.00000 0.00000 0.00000 0.00000 3.29779 R2 3.24217 0.00000 0.00000 0.00000 0.00000 3.24217 R3 2.55464 -0.00000 -0.00000 0.00000 -0.00000 2.55464 R4 2.53213 -0.00000 0.00000 0.00000 0.00000 2.53213 R5 2.65871 0.00000 0.00000 -0.00000 0.00000 2.65871 R6 1.83934 0.00000 0.00000 0.00000 0.00000 1.83934 R7 2.54915 0.00000 0.00000 -0.00000 -0.00000 2.54915 R8 2.74124 0.00000 0.00000 0.00000 0.00000 2.74124 R9 2.53557 0.00000 0.00000 -0.00000 -0.00000 2.53557 R10 2.44885 0.00000 0.00000 -0.00000 0.00000 2.44885 R11 2.60878 -0.00000 -0.00000 -0.00000 -0.00000 2.60878 R12 2.49833 0.00000 0.00000 -0.00000 -0.00000 2.49833 R13 2.49887 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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=-3.824948D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.754065 -1.556144 2.612422 2 9 0 -3.553503 -0.916332 1.743561 3 9 0 -6.941333 -0.984603 -1.483193 4 8 0 -0.784393 0.301718 -1.226866 5 7 0 -2.197484 2.004083 0.781242 6 7 0 1.567659 -1.039563 0.239324 7 7 0 -1.989673 2.741077 -0.329310 8 7 0 -3.821822 3.467805 0.764237 9 7 0 8.692223 0.789763 -1.727339 10 6 0 -1.505908 -0.181828 -0.120049 11 6 0 -0.868392 -1.541082 0.287587 12 6 0 -1.382558 0.832740 1.042210 13 6 0 -2.976641 -0.398233 -0.489567 14 6 0 -0.781959 -2.492221 -0.908672 15 6 0 0.496944 -1.353661 0.898269 16 6 0 -3.934258 -0.760067 0.455880 17 6 0 -3.422259 -0.242381 -1.802748 18 6 0 2.666618 -0.934876 1.068261 19 6 0 -5.270398 -0.963019 0.158340 20 6 0 -4.754774 -0.437292 -2.155105 21 6 0 -3.298955 2.439990 1.411382 22 6 0 2.412611 -1.177111 2.390776 23 6 0 -5.654068 -0.794282 -1.163529 24 6 0 3.971124 -0.574313 0.481711 25 6 0 -2.987416 3.607764 -0.294658 26 6 0 5.155680 -0.667579 1.224292 27 6 0 4.030149 -0.128918 -0.844990 28 6 0 6.372305 -0.315608 0.661888 29 6 0 5.242514 0.224046 -1.418435 30 6 0 6.417064 0.132545 -0.663789 31 6 0 7.677357 0.496613 -1.253084 32 1 0 -1.521969 -1.972916 1.052870 33 1 0 -0.337314 1.141086 1.123201 34 1 0 -1.711340 0.407151 1.990220 35 1 0 -0.120402 -2.072907 -1.667350 36 1 0 -1.770851 -2.649567 -1.345265 37 1 0 -0.384164 -3.457672 -0.588991 38 1 0 -1.022319 1.238110 -1.344965 39 1 0 -2.696927 0.030401 -2.560239 40 1 0 -5.980194 -1.239423 0.927711 41 1 0 -5.097960 -0.317297 -3.175461 42 1 0 -3.666345 1.987461 2.321980 43 1 0 3.091408 -1.146311 3.230068 44 1 0 -3.109549 4.364493 -1.056116 45 1 0 5.133577 -1.029323 2.246533 46 1 0 3.112442 -0.061593 -1.417247 47 1 0 7.287269 -0.390910 1.238501 48 1 0 5.285716 0.571002 -2.444723 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.440655 0.000000 3 F 8.736124 4.679102 0.000000 4 O 4.534163 4.239699 6.295096 0.000000 5 N 4.973940 3.360605 6.046818 2.987870 0.000000 6 N 2.561325 5.338934 8.681765 3.079107 4.871730 7 N 5.886254 4.485421 6.303259 2.865096 1.348952 8 N 7.042343 4.500192 5.882706 4.818150 2.186606 9 N 9.346184 12.841951 15.735821 9.502363 11.240697 10 C 3.802975 2.864468 5.660959 1.406927 2.463495 11 C 2.835040 3.117690 6.350271 2.386741 3.818164 12 C 3.568962 2.874743 6.370273 2.405928 1.450604 13 C 4.988111 2.363907 4.129154 2.416504 2.827218 14 C 3.953948 4.147194 6.367172 2.812001 5.007620 15 C 1.745116 4.160756 7.818921 2.983002 4.306748 16 C 5.221569 1.351856 3.585097 3.725677 3.280665 17 C 6.217827 3.612166 3.610664 2.754273 3.636437 18 C 2.535403 6.256698 9.941082 4.325072 5.690286 19 C 6.532110 2.337270 2.342461 4.862366 4.316770 20 C 7.370783 4.107569 2.352033 4.143873 4.595886 21 C 5.817091 3.382312 5.776965 4.225586 1.341764 22 C 1.715684 6.006780 10.126252 5.049268 5.827827 23 C 7.476790 3.588654 1.339948 4.991889 4.853962 24 C 3.981632 7.637358 11.095535 5.128509 6.692500 25 C 7.008262 4.994220 6.175429 4.080718 2.086467 26 C 4.700071 8.728194 12.400351 6.498629 7.836012 27 C 4.972263 8.051856 11.023290 4.848824 6.780689 28 C 6.075207 10.002627 13.501922 7.427436 8.878992 29 C 6.289917 9.416400 12.243822 6.030452 7.959943 30 C 6.756833 10.310561 13.430049 7.225418 8.933152 31 C 8.190722 11.709334 14.695341 8.464034 10.194284 32 H 2.790382 2.391768 6.064477 3.303812 4.043096 33 H 3.268629 3.868033 7.411134 2.535199 2.078926 34 H 3.212457 2.281669 6.430739 3.349624 2.061105 35 H 4.398657 4.975757 6.909662 2.504747 5.189578 36 H 4.820171 3.965198 5.433693 3.114033 5.134247 37 H 3.893638 4.684433 7.064852 3.834069 5.915778 38 H 5.159875 4.537345 6.324104 0.973337 2.547250 39 H 6.417390 4.489178 4.495025 2.347186 3.912845 40 H 6.949014 2.580471 2.607907 5.832124 4.985046 41 H 8.323492 5.190468 2.589806 4.773579 5.427436 42 H 5.672875 2.962991 5.834214 4.872544 2.128780 43 H 2.452065 6.813034 11.085886 6.081355 6.625263 44 H 7.964899 5.993530 6.593769 4.684191 3.127184 45 H 4.426234 8.702362 12.637892 6.989889 8.068029 46 H 4.902434 7.426716 10.096271 3.918362 6.107019 47 H 6.777034 10.865242 14.498732 8.468146 9.793142 48 H 7.115851 9.893719 12.363057 6.196928 8.273987 6 7 8 9 10 6 N 0.000000 7 N 5.222183 0.000000 8 N 7.045453 2.254052 0.000000 9 N 7.614040 10.948288 13.037683 0.000000 10 C 3.211179 2.970049 4.411943 10.369631 0.000000 11 C 2.487609 4.469308 5.834286 10.044806 1.555688 12 C 3.585237 2.427221 3.601506 10.448610 1.547711 13 C 4.646853 3.294701 4.151217 11.794312 1.531806 14 C 2.991457 5.402003 6.896470 10.059908 2.546359 15 C 1.295877 4.945411 6.474275 8.868522 2.534083 16 C 5.513266 4.081169 4.240593 12.907224 2.561823 17 C 5.450215 3.622753 4.529298 12.158605 2.550989 18 C 1.380509 6.094824 7.847031 6.862775 4.403310 19 C 6.838965 4.972051 4.700818 14.197986 3.854756 20 C 6.787428 4.591442 4.964146 13.509640 3.842115 21 C 6.096305 2.198837 1.322343 12.504526 3.526220 22 C 2.315515 6.490853 7.942860 7.762795 4.759162 23 C 7.360808 5.159697 5.023823 14.444484 4.321016 24 C 2.460051 6.868818 8.783424 5.387892 5.523951 25 C 6.529280 1.322059 1.355390 12.099904 4.072636 26 C 3.739308 8.067756 9.894877 4.831471 6.813219 27 C 2.840575 6.688875 8.785186 4.832954 5.583572 28 C 4.877222 8.958151 10.874048 3.508884 7.918053 29 C 4.224859 7.734738 9.871587 3.509408 6.884166 30 C 5.070126 8.808492 10.862689 2.596040 7.947828 31 C 6.474220 9.967067 12.046937 1.157933 9.277737 32 H 3.328485 4.934663 5.913889 10.940369 2.141026 33 H 3.027440 2.720303 4.205267 9.475313 2.159024 34 H 3.988790 3.302257 3.914687 11.054445 2.200530 35 H 2.748228 5.334695 7.093139 9.266112 2.808905 36 H 4.030966 5.489907 6.788131 11.020475 2.767866 37 H 3.216049 6.408555 7.849264 10.085502 3.494191 38 H 3.795491 2.055782 4.154214 9.732397 1.936621 39 H 5.212396 3.581203 4.912563 11.444784 2.723619 40 H 7.581815 5.774837 5.181051 15.048146 4.715458 41 H 7.524155 5.207271 5.610414 13.910132 4.717704 42 H 6.394930 3.226222 2.154566 13.060079 3.916224 43 H 3.358236 7.321088 8.669667 7.726150 5.769646 44 H 7.263488 2.101868 2.150597 12.349537 4.910898 45 H 4.092037 8.461180 10.130180 5.636018 7.099417 46 H 2.467186 5.922004 8.080813 5.652868 4.798577 47 H 5.842349 9.916099 11.769729 3.487705 8.899963 48 H 4.860245 7.881337 10.081475 3.488092 7.217827 11 12 13 14 15 11 C 0.000000 12 C 2.543395 0.000000 13 C 2.520869 2.530363 0.000000 14 C 1.530741 3.901541 3.062199 0.000000 15 C 1.507383 2.886797 3.860663 2.489367 0.000000 16 C 3.168255 3.064636 1.393493 3.846992 4.492617 17 C 3.546598 3.661974 1.395461 3.582225 4.887800 18 C 3.670591 4.418254 5.878876 4.269223 2.216250 19 C 4.441680 4.372789 2.449508 4.860356 5.827721 20 C 4.721129 4.817431 2.436658 4.643230 6.143563 21 C 4.797863 2.528264 3.431181 6.003717 5.391096 22 C 3.914188 4.501271 6.160119 4.777149 2.434857 23 C 5.056297 5.075262 2.789211 5.165790 6.511440 24 C 4.938951 5.563799 7.017536 5.310681 3.584805 25 C 5.598204 3.473261 4.010751 6.515433 6.178962 26 C 6.158723 6.710638 8.315317 6.567679 4.720256 27 C 5.222322 5.812376 7.020966 5.361496 4.125832 28 C 7.353202 7.848646 9.419950 7.641191 5.971038 29 C 6.585542 7.093438 8.294850 6.628140 5.511507 30 C 7.535517 8.014662 9.410301 7.666505 6.300528 31 C 8.919400 9.352187 10.718739 8.978405 7.720762 32 H 1.095127 2.809139 2.640986 2.159847 2.117401 33 H 2.859077 1.092781 3.454934 4.186542 2.640140 34 H 2.721237 1.089930 2.898098 4.204007 3.028090 35 H 2.159654 4.168638 3.514229 1.090446 2.735111 36 H 2.170109 4.239961 2.693446 1.092373 3.443212 37 H 2.162448 4.697366 4.011357 1.092032 2.723079 38 H 3.226891 2.447999 2.688623 3.763441 3.749338 39 H 3.731382 3.917774 2.132991 3.571890 4.906905 40 H 5.160550 5.044327 3.426020 5.653623 6.478212 41 H 5.601749 5.737207 3.423532 5.338210 6.998019 42 H 4.941448 2.861272 3.751270 6.230918 5.524764 43 H 4.949147 5.359080 7.156571 5.826114 3.494499 44 H 6.457874 4.456315 4.798146 7.242509 7.037307 45 H 6.334272 6.883145 8.582549 6.862139 4.839564 46 H 4.576285 5.201325 6.168537 4.618762 3.724498 47 H 8.291076 8.757954 10.408368 8.610360 6.866671 48 H 7.056874 7.529481 8.545677 6.968462 6.149168 16 17 18 19 20 16 C 0.000000 17 C 2.373087 0.000000 18 C 6.631526 6.767323 0.000000 19 C 1.383832 2.789410 7.989053 0.000000 20 C 2.755843 1.392028 8.106463 2.427815 0.000000 21 C 3.399553 4.188192 6.862617 4.127611 4.808117 22 C 6.648346 7.246039 1.368299 8.003639 8.519611 23 C 2.362499 2.386245 8.615942 1.386727 1.385422 24 C 7.907606 7.745388 1.475053 9.255344 9.116625 25 C 4.531861 4.157769 7.379785 5.129257 4.790334 26 C 9.122827 9.106305 2.508231 10.484591 10.473321 27 C 8.094590 7.514556 2.483811 9.391623 8.887427 28 C 10.318199 10.100162 3.778988 11.671557 11.478769 29 C 9.417785 8.685824 3.763243 10.696573 10.046184 30 C 10.449894 9.912117 4.266759 11.767452 11.285331 31 C 11.803787 11.137760 5.704850 13.105991 12.499747 32 H 2.765237 3.841927 4.315325 3.983817 4.806274 33 H 4.122827 4.471246 3.651883 5.449177 5.722981 34 H 2.942442 4.211382 4.670927 4.230844 5.211458 35 H 4.558196 3.777753 4.067698 5.575613 4.938678 36 H 3.390378 2.954824 5.334454 4.165586 3.801815 37 H 4.579519 4.587082 4.291649 5.536883 5.538739 38 H 3.964232 2.856768 4.914650 5.015084 4.170673 39 H 3.354519 1.083656 6.547167 3.873024 2.148861 40 H 2.153663 3.872020 8.653315 1.082655 3.413037 41 H 3.838864 2.167470 8.870132 3.400136 1.083191 42 H 3.332119 4.695227 7.086486 3.994954 5.206572 43 H 7.563417 8.280953 2.213269 8.910045 9.542817 44 H 5.406236 4.677449 8.121601 5.875931 5.193427 45 H 9.246868 9.498331 2.735532 10.611675 10.839945 46 H 7.324783 6.548558 2.671916 8.577124 7.910668 47 H 11.254841 11.133968 4.655674 12.617015 12.511175 48 H 9.756698 8.769410 4.633401 10.980014 10.095146 21 22 23 24 25 21 C 0.000000 22 C 6.831151 0.000000 23 C 4.757861 8.823319 0.000000 24 C 7.924920 2.537096 9.767267 0.000000 25 C 2.090772 7.698498 5.219577 8.155598 0.000000 26 C 9.009597 3.024026 11.071060 1.401177 9.321790 27 C 8.087415 3.766341 9.712272 1.400713 7.969434 28 C 10.084063 4.405726 12.173533 2.421790 10.193733 29 C 9.266875 4.947896 10.947030 2.421645 8.969068 30 C 10.199591 5.203961 12.116970 2.791853 10.032828 31 C 11.461043 6.617901 13.394077 4.229960 11.150570 32 H 4.770739 4.231338 4.834857 5.697050 5.925146 33 H 3.246770 3.813512 6.102676 4.681532 3.888170 34 H 2.643485 4.435910 5.189863 5.960642 4.134363 35 H 6.320446 4.866929 5.701769 4.858480 6.509538 36 H 5.986467 5.798921 4.307491 6.372973 6.460495 37 H 6.876039 4.679949 5.932590 5.331857 7.535512 38 H 3.771609 5.620303 5.061287 5.617481 3.252693 39 H 4.684265 7.216511 3.372771 7.354049 4.244381 40 H 4.578326 8.519602 2.162821 9.983487 5.826332 41 H 5.646077 9.387809 2.141178 9.782088 5.306555 42 H 1.081178 6.853682 4.882408 8.263184 3.151685 43 H 7.550225 1.079872 9.793414 2.941861 8.483927 44 H 3.134985 8.548959 5.753180 8.768845 1.080451 45 H 9.156484 2.728791 11.316229 2.161696 9.690756 46 H 7.440771 4.029291 8.800733 2.146219 7.206431 47 H 10.959563 5.070320 13.168548 3.406345 11.131447 48 H 9.594751 5.890050 11.098844 3.406452 9.071351 26 27 28 29 30 26 C 0.000000 27 C 2.416383 0.000000 28 C 1.385770 2.791278 0.000000 29 C 2.790437 1.386813 2.428044 0.000000 30 C 2.407517 2.408020 1.400094 1.399081 0.000000 31 C 3.721773 3.722896 2.455602 2.455624 1.438107 32 H 6.806195 6.150465 8.075835 7.529424 8.390955 33 H 5.783984 4.955949 6.881407 6.199626 7.059187 34 H 6.992685 6.425767 8.223877 7.746518 8.555122 35 H 6.178477 4.656441 7.118195 5.839420 6.972060 36 H 7.649034 6.344726 8.705574 7.579597 8.674474 37 H 6.462390 5.534646 7.555603 6.775141 7.691031 38 H 6.957040 5.257963 7.818054 6.346799 7.551867 39 H 8.744901 6.944135 9.630825 8.023462 9.309768 40 H 11.154490 10.226567 12.389848 11.558345 12.574068 41 H 11.163227 9.422789 12.095132 10.502647 11.794347 42 H 9.278054 8.587478 10.432379 9.821818 10.678514 43 H 2.917797 4.303769 4.248518 5.302237 5.278029 44 H 9.941631 8.438638 10.712630 9.329070 10.431666 45 H 1.084585 3.403792 2.134230 3.874892 3.386333 46 H 3.394078 1.083604 3.874795 2.149139 3.394984 47 H 2.149517 3.875359 1.084118 3.408592 2.156379 48 H 3.874618 2.150693 3.408487 1.084211 2.154975 31 32 33 34 35 31 C 0.000000 32 H 9.800183 0.000000 33 H 8.384332 3.332471 0.000000 34 H 9.933511 2.564996 1.782786 0.000000 35 H 8.220650 3.061696 4.261922 4.696763 0.000000 36 H 9.958693 2.504166 4.745250 4.524657 1.777711 37 H 9.003639 2.488937 4.907379 4.832243 1.774824 38 H 8.731702 4.038558 2.563297 3.505524 3.446770 39 H 10.466698 4.295156 4.513217 4.671188 3.443783 40 H 13.939096 4.519894 6.127572 4.697153 6.462678 41 H 12.944755 5.779928 6.577927 6.219186 5.489321 42 H 11.986796 4.679057 3.638113 2.535644 6.706345 43 H 6.620331 5.167854 4.628953 5.197773 5.929503 44 H 11.461092 6.865201 4.777558 5.186107 7.123815 45 H 4.587659 6.827262 5.991928 6.998717 6.634143 46 H 4.601846 5.588596 4.449846 5.924476 3.815655 47 H 2.673548 8.952088 7.777826 9.065150 8.133061 48 H 2.673103 8.065312 6.683828 8.285792 6.068005 36 37 38 39 40 36 H 0.000000 37 H 1.774228 0.000000 38 H 3.959081 4.798865 0.000000 39 H 3.084803 4.626159 2.395780 0.000000 40 H 4.987334 6.207782 5.990305 4.955613 0.000000 41 H 4.456316 6.226689 4.730840 2.502868 4.297054 42 H 6.208350 6.992563 4.582454 5.348450 4.208404 43 H 6.843610 5.657491 6.598419 8.271465 9.359673 44 H 7.146520 8.296517 3.770177 4.606191 6.601519 45 H 7.949675 6.662023 7.478982 9.249047 11.193719 46 H 5.527146 4.944251 4.334824 5.921458 9.463728 47 H 9.686429 8.461421 8.853093 10.690749 13.298201 48 H 7.834284 7.198715 6.437842 8.001761 11.898390 41 42 43 44 45 41 H 0.000000 42 H 6.130521 0.000000 43 H 10.429947 7.504157 0.000000 44 H 5.510405 4.167953 9.337676 0.000000 45 H 11.601265 9.302973 2.269688 10.389893 0.000000 46 H 8.400440 8.008270 4.772273 7.644202 4.294738 47 H 13.148474 11.261094 4.705553 11.660744 2.462131 48 H 10.447190 10.240469 6.321978 9.316613 4.959040 46 47 48 46 H 0.000000 47 H 4.958894 0.000000 48 H 2.485760 4.300887 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2893850 0.0618053 0.0598615 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3108.1289267505 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : TetraHydroFuran, Eps= 7.425700 Eps(inf)= 1.974025 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-44069.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= 41270043. Iteration 1 A*A^-1 deviation from unit magnitude is 3.44D-15 for 2394. Iteration 1 A*A^-1 deviation from orthogonality is 2.92D-15 for 3344 2821. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 2063. Iteration 1 A^-1*A deviation from orthogonality is 2.11D-15 for 2993 210. Error on total polarization charges = 0.00945 SCF Done: E(RM062X) = -1794.88001253 A.U. after 2 cycles NFock= 2 Conv=0.85D-08 -V/T= 2.0070 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000523 -0.000003192 -0.000001935 2 9 0.000000352 -0.000002423 -0.000000437 3 9 -0.000000135 0.000001261 0.000000072 4 8 -0.000000218 0.000001365 0.000000585 5 7 0.000000090 -0.000001288 0.000002982 6 7 0.000000270 -0.000000197 -0.000001418 7 7 -0.000000161 0.000000353 0.000003664 8 7 0.000000024 -0.000001288 0.000004834 9 7 -0.000000328 0.000002755 -0.000000382 10 6 0.000000077 0.000000001 0.000000177 11 6 0.000000202 -0.000000470 -0.000001615 12 6 0.000000111 -0.000001438 0.000001338 13 6 0.000000009 0.000000379 0.000000145 14 6 0.000000032 0.000001037 -0.000002805 15 6 0.000000081 -0.000001055 -0.000001535 16 6 0.000000020 -0.000000922 -0.000000012 17 6 -0.000000370 0.000001936 0.000000246 18 6 0.000000329 -0.000001080 -0.000001465 19 6 0.000000101 -0.000000612 -0.000000234 20 6 -0.000000378 0.000002237 0.000000412 21 6 -0.000000169 -0.000001839 0.000003624 22 6 0.000000519 -0.000002737 -0.000001827 23 6 -0.000000114 0.000000976 0.000000060 24 6 0.000000035 -0.000000303 -0.000001278 25 6 -0.000000571 0.000000113 0.000005204 26 6 0.000000149 -0.000001079 -0.000001590 27 6 -0.000000142 0.000001230 -0.000000591 28 6 0.000000141 -0.000000347 -0.000001158 29 6 -0.000000411 0.000002070 -0.000000576 30 6 -0.000000197 0.000001250 -0.000000748 31 6 -0.000000082 0.000002149 -0.000000633 32 1 0.000000321 -0.000001431 -0.000002058 33 1 0.000000105 -0.000001401 0.000001561 34 1 0.000000279 -0.000002593 0.000000909 35 1 -0.000000113 0.000002013 -0.000002409 36 1 -0.000000039 0.000001491 -0.000002834 37 1 0.000000160 0.000000673 -0.000004044 38 1 -0.000000330 0.000001593 0.000001809 39 1 -0.000000400 0.000002904 0.000000597 40 1 0.000000257 -0.000001613 -0.000000410 41 1 -0.000000494 0.000003469 0.000000588 42 1 0.000000232 -0.000003177 0.000003180 43 1 0.000000616 -0.000003741 -0.000001806 44 1 -0.000000476 0.000000983 0.000005981 45 1 0.000000459 -0.000002339 -0.000001991 46 1 -0.000000200 0.000001919 -0.000000498 47 1 0.000000254 -0.000000933 -0.000001576 48 1 -0.000000418 0.000003341 -0.000000102 ------------------------------------------------------------------- Cartesian Forces: Max 0.000005981 RMS 0.000001630 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 0.000000061 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 64 DE= 4.50D-11 DEPred=-3.82D-12 R=-1.18D+01 Trust test=-1.18D+01 RLast= 2.09D-05 DXMaxT set to 5.00D-02 ITU= -1 0 0 -1 0 -1 -1 0 0 -1 0 -1 0 0 -1 -1 0 -1 0 0 ITU= -1 -1 0 0 -1 0 -1 -1 0 0 -1 0 0 -1 -1 -1 0 -1 0 0 ITU= -1 -1 0 -1 -1 0 0 0 0 0 -1 0 0 0 0 0 -1 1 1 0 ITU= 1 0 0 0 Eigenvalues --- 0.00047 0.00278 0.00394 0.00515 0.00570 Eigenvalues --- 0.00926 0.00943 0.01320 0.01491 0.01517 Eigenvalues --- 0.01584 0.01821 0.01931 0.02090 0.02101 Eigenvalues --- 0.02147 0.02154 0.02185 0.02187 0.02195 Eigenvalues --- 0.02200 0.02205 0.02215 0.02237 0.02257 Eigenvalues --- 0.02271 0.02280 0.02283 0.02304 0.02496 Eigenvalues --- 0.02508 0.02620 0.02806 0.02996 0.04055 Eigenvalues --- 0.04889 0.05171 0.05286 0.05632 0.05653 Eigenvalues --- 0.05720 0.05832 0.06649 0.06830 0.07187 Eigenvalues --- 0.07791 0.08424 0.08523 0.09259 0.12508 Eigenvalues --- 0.13977 0.15061 0.15474 0.15944 0.15988 Eigenvalues --- 0.16000 0.16001 0.16005 0.16006 0.16013 Eigenvalues --- 0.16017 0.16044 0.16102 0.16241 0.17311 Eigenvalues --- 0.17580 0.19811 0.20451 0.21584 0.22037 Eigenvalues --- 0.22522 0.22741 0.23213 0.23901 0.24087 Eigenvalues --- 0.24208 0.24462 0.24902 0.25000 0.25105 Eigenvalues --- 0.25357 0.25497 0.25987 0.26719 0.27572 Eigenvalues --- 0.28286 0.28846 0.29648 0.30679 0.31546 Eigenvalues --- 0.32622 0.33568 0.33909 0.34132 0.34501 Eigenvalues --- 0.34569 0.34571 0.34774 0.34897 0.35193 Eigenvalues --- 0.35467 0.35474 0.35528 0.35571 0.35635 Eigenvalues --- 0.35677 0.35715 0.35944 0.36099 0.36320 Eigenvalues --- 0.37198 0.39718 0.40557 0.42152 0.42433 Eigenvalues --- 0.43009 0.43447 0.44431 0.45956 0.46216 Eigenvalues --- 0.46581 0.46844 0.47362 0.47511 0.47629 Eigenvalues --- 0.48015 0.48664 0.49641 0.50621 0.52444 Eigenvalues --- 0.52868 0.53523 0.54900 0.56619 0.60724 Eigenvalues --- 0.63653 0.65429 1.29203 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 64 63 62 61 60 59 58 57 56 55 RFO step: Lambda=-9.12686250D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. 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: 0.29403 0.70597 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00000421 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29779 -0.00000 -0.00000 -0.00000 -0.00000 3.29779 R2 3.24217 0.00000 -0.00000 0.00000 0.00000 3.24217 R3 2.55464 -0.00000 0.00000 -0.00000 -0.00000 2.55464 R4 2.53213 -0.00000 -0.00000 -0.00000 -0.00000 2.53213 R5 2.65871 0.00000 -0.00000 0.00000 0.00000 2.65871 R6 1.83934 0.00000 -0.00000 0.00000 0.00000 1.83934 R7 2.54915 0.00000 0.00000 0.00000 0.00000 2.54915 R8 2.74124 0.00000 -0.00000 0.00000 0.00000 2.74124 R9 2.53557 0.00000 0.00000 0.00000 0.00000 2.53557 R10 2.44885 0.00000 -0.00000 0.00000 0.00000 2.44885 R11 2.60878 -0.00000 0.00000 -0.00000 -0.00000 2.60878 R12 2.49833 0.00000 0.00000 0.00000 0.00000 2.49833 R13 2.49887 -0.00000 -0.00000 -0.00000 -0.00000 2.49887 R14 2.56132 -0.00000 0.00000 -0.00000 -0.00000 2.56132 R15 2.18818 0.00000 0.00000 0.00000 0.00000 2.18818 R16 2.93982 0.00000 -0.00000 0.00000 -0.00000 2.93982 R17 2.92475 0.00000 0.00000 -0.00000 0.00000 2.92475 R18 2.89469 0.00000 -0.00000 0.00000 0.00000 2.89469 R19 2.89268 0.00000 -0.00000 -0.00000 -0.00000 2.89268 R20 2.84854 -0.00000 0.00000 -0.00000 -0.00000 2.84854 R21 2.06949 -0.00000 -0.00000 -0.00000 -0.00000 2.06949 R22 2.06506 0.00000 -0.00000 0.00000 0.00000 2.06506 R23 2.05967 0.00000 -0.00000 0.00000 0.00000 2.05967 R24 2.63332 0.00000 0.00000 0.00000 0.00000 2.63332 R25 2.63704 0.00000 -0.00000 0.00000 0.00000 2.63704 R26 2.06065 0.00000 0.00000 0.00000 0.00000 2.06065 R27 2.06429 0.00000 -0.00000 0.00000 0.00000 2.06429 R28 2.06364 -0.00000 -0.00000 -0.00000 -0.00000 2.06364 R29 2.61506 -0.00000 -0.00000 -0.00000 -0.00000 2.61506 R30 2.63055 -0.00000 0.00000 -0.00000 -0.00000 2.63055 R31 2.04781 0.00000 -0.00000 0.00000 0.00000 2.04781 R32 2.58571 -0.00000 0.00000 -0.00000 -0.00000 2.58571 R33 2.78745 -0.00000 0.00000 -0.00000 -0.00000 2.78745 R34 2.62053 -0.00000 0.00000 -0.00000 0.00000 2.62053 R35 2.04592 -0.00000 0.00000 -0.00000 -0.00000 2.04592 R36 2.61807 -0.00000 -0.00000 -0.00000 -0.00000 2.61807 R37 2.04693 -0.00000 0.00000 -0.00000 -0.00000 2.04693 R38 2.04313 0.00000 -0.00000 0.00000 0.00000 2.04313 R39 2.04066 -0.00000 -0.00000 -0.00000 -0.00000 2.04066 R40 2.64784 -0.00000 0.00000 -0.00000 0.00000 2.64784 R41 2.64696 -0.00000 0.00000 -0.00000 -0.00000 2.64696 R42 2.04176 -0.00000 0.00000 -0.00000 -0.00000 2.04176 R43 2.61873 0.00000 -0.00000 0.00000 -0.00000 2.61873 R44 2.04957 -0.00000 -0.00000 0.00000 -0.00000 2.04957 R45 2.62070 0.00000 0.00000 -0.00000 -0.00000 2.62070 R46 2.04771 -0.00000 -0.00000 -0.00000 -0.00000 2.04771 R47 2.64579 0.00000 -0.00000 0.00000 0.00000 2.64579 R48 2.04869 0.00000 -0.00000 0.00000 -0.00000 2.04869 R49 2.64388 0.00000 -0.00000 0.00000 0.00000 2.64388 R50 2.04886 0.00000 -0.00000 0.00000 0.00000 2.04886 R51 2.71763 0.00000 -0.00000 0.00000 0.00000 2.71763 A1 1.56070 -0.00000 0.00000 -0.00000 0.00000 1.56070 A2 1.87626 -0.00000 0.00000 -0.00000 -0.00000 1.87626 A3 2.09755 0.00000 -0.00000 0.00000 -0.00000 2.09755 A4 1.91305 -0.00000 0.00000 -0.00000 -0.00000 1.91305 A5 2.26402 -0.00000 -0.00000 0.00000 -0.00000 2.26402 A6 1.95065 0.00000 -0.00000 0.00000 0.00000 1.95065 A7 1.79294 -0.00000 -0.00000 -0.00000 -0.00000 1.79294 A8 1.79177 0.00000 0.00000 0.00000 0.00000 1.79177 A9 1.87158 0.00000 0.00000 0.00000 0.00000 1.87158 A10 1.90138 0.00000 -0.00000 0.00000 0.00000 1.90138 A11 1.92961 -0.00000 -0.00000 -0.00000 -0.00000 1.92961 A12 1.92125 -0.00000 -0.00000 0.00000 0.00000 1.92125 A13 1.91053 0.00000 -0.00000 0.00000 0.00000 1.91053 A14 1.92867 -0.00000 0.00000 -0.00000 -0.00000 1.92867 A15 1.94042 0.00000 0.00000 -0.00000 -0.00000 1.94042 A16 1.94841 -0.00000 0.00000 -0.00000 -0.00000 1.94841 A17 1.85779 -0.00000 -0.00000 0.00000 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0.00000 1.92546 A55 2.13947 -0.00000 0.00000 -0.00000 -0.00000 2.13947 A56 2.21823 0.00000 0.00000 0.00000 0.00000 2.21823 A57 1.92136 0.00000 -0.00000 0.00000 0.00000 1.92136 A58 2.11011 -0.00000 -0.00000 -0.00000 -0.00000 2.11011 A59 2.25167 -0.00000 0.00000 -0.00000 0.00000 2.25167 A60 2.06680 -0.00000 -0.00000 -0.00000 -0.00000 2.06680 A61 2.08225 -0.00000 0.00000 -0.00000 0.00000 2.08225 A62 2.13413 0.00000 -0.00000 0.00000 0.00000 2.13413 A63 2.11840 -0.00000 0.00000 -0.00000 0.00000 2.11840 A64 2.08476 -0.00000 0.00000 0.00000 0.00000 2.08476 A65 2.08003 0.00000 -0.00000 -0.00000 -0.00000 2.08003 A66 2.00136 0.00000 -0.00000 0.00000 0.00000 2.00136 A67 2.12466 -0.00000 -0.00000 -0.00000 -0.00000 2.12466 A68 2.15715 -0.00000 0.00000 0.00000 0.00000 2.15715 A69 2.10624 0.00000 0.00000 0.00000 0.00000 2.10624 A70 2.09957 0.00000 0.00000 0.00000 0.00000 2.09957 A71 2.07730 -0.00000 -0.00000 -0.00000 -0.00000 2.07730 A72 2.10530 0.00000 0.00000 0.00000 0.00000 2.10530 A73 2.07632 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0.00000 -0.81657 D7 1.30604 -0.00000 -0.00000 0.00000 0.00000 1.30604 D8 3.02886 -0.00000 -0.00000 -0.00000 -0.00000 3.02886 D9 0.01436 -0.00000 0.00000 0.00000 0.00000 0.01436 D10 -1.02058 -0.00000 -0.00000 -0.00000 -0.00000 -1.02058 D11 1.05604 -0.00000 -0.00000 -0.00000 -0.00000 1.05604 D12 3.12598 -0.00000 -0.00000 -0.00000 -0.00000 3.12598 D13 1.96516 -0.00000 -0.00000 -0.00000 -0.00000 1.96516 D14 -2.24141 -0.00000 -0.00000 -0.00000 -0.00000 -2.24141 D15 -0.17147 -0.00000 -0.00000 -0.00000 -0.00000 -0.17147 D16 -0.02023 0.00000 -0.00000 0.00000 -0.00000 -0.02023 D17 3.12802 0.00000 0.00000 -0.00000 0.00000 3.12802 D18 -3.01889 0.00000 0.00000 0.00000 0.00000 -3.01889 D19 0.12936 -0.00000 0.00000 0.00000 0.00000 0.12937 D20 -0.00433 -0.00000 -0.00000 0.00000 -0.00000 -0.00433 D21 3.13903 -0.00000 0.00000 -0.00000 -0.00000 3.13903 D22 -0.00073 0.00000 0.00000 -0.00000 0.00000 -0.00073 D23 -3.13471 0.00000 -0.00000 -0.00000 -0.00000 -3.13471 D24 -0.00427 0.00000 0.00000 -0.00000 -0.00000 -0.00427 D25 3.13202 -0.00000 -0.00000 0.00000 -0.00000 3.13202 D26 0.01625 -0.00000 0.00000 -0.00000 0.00000 0.01625 D27 -3.13238 0.00000 -0.00000 0.00000 -0.00000 -3.13238 D28 -0.00734 -0.00000 -0.00000 0.00000 -0.00000 -0.00734 D29 3.13967 0.00000 -0.00000 0.00000 0.00000 3.13967 D30 -0.92326 -0.00000 -0.00000 0.00000 -0.00000 -0.92326 D31 1.22878 0.00000 -0.00000 0.00000 -0.00000 1.22878 D32 -3.00466 -0.00000 -0.00000 0.00000 -0.00000 -3.00466 D33 -2.98930 -0.00000 -0.00000 0.00000 -0.00000 -2.98930 D34 -0.83726 -0.00000 -0.00000 0.00000 -0.00000 -0.83726 D35 1.21249 -0.00000 -0.00000 0.00000 -0.00000 1.21249 D36 1.17066 0.00000 -0.00000 0.00000 -0.00000 1.17066 D37 -2.96048 0.00000 -0.00000 0.00000 -0.00000 -2.96048 D38 -0.91074 -0.00000 -0.00000 0.00000 -0.00000 -0.91074 D39 1.29141 0.00000 0.00000 -0.00000 -0.00000 1.29141 D40 -0.78904 -0.00000 0.00000 -0.00000 0.00000 -0.78904 D41 -2.89992 -0.00000 0.00000 -0.00000 -0.00000 -2.89992 D42 -2.94416 0.00000 0.00000 -0.00000 0.00000 -2.94416 D43 1.25857 -0.00000 0.00000 -0.00000 0.00000 1.25857 D44 -0.85231 -0.00000 0.00000 -0.00000 0.00000 -0.85231 D45 -0.83177 0.00000 0.00000 -0.00000 0.00000 -0.83177 D46 -2.91222 0.00000 0.00000 -0.00000 0.00000 -2.91222 D47 1.26008 0.00000 0.00000 -0.00000 0.00000 1.26008 D48 -3.04067 0.00000 0.00000 -0.00000 -0.00000 -3.04067 D49 0.10282 -0.00000 0.00000 -0.00000 -0.00000 0.10282 D50 1.18452 -0.00000 0.00000 -0.00000 -0.00000 1.18452 D51 -1.95519 -0.00000 0.00000 -0.00000 -0.00000 -1.95519 D52 -0.93424 0.00000 0.00000 -0.00000 -0.00000 -0.93424 D53 2.20925 0.00000 0.00000 -0.00000 -0.00000 2.20925 D54 1.10735 -0.00000 0.00000 -0.00000 0.00000 1.10735 D55 -0.99353 -0.00000 0.00000 -0.00000 0.00000 -0.99353 D56 -3.08649 -0.00000 0.00000 -0.00000 0.00000 -3.08649 D57 -1.06053 0.00000 0.00000 -0.00000 0.00000 -1.06053 D58 3.12178 0.00000 0.00000 -0.00000 0.00000 3.12178 D59 1.02881 0.00000 0.00000 -0.00000 0.00000 1.02881 D60 -3.12725 -0.00000 0.00000 -0.00000 0.00000 -3.12725 D61 1.05506 -0.00000 0.00000 -0.00000 0.00000 1.05506 D62 -1.03790 -0.00000 0.00000 -0.00000 0.00000 -1.03790 D63 1.86211 -0.00000 0.00000 -0.00000 -0.00000 1.86211 D64 -1.28137 -0.00000 0.00000 -0.00000 -0.00000 -1.28137 D65 -2.25783 -0.00000 0.00000 -0.00000 -0.00000 -2.25783 D66 0.88188 -0.00000 0.00000 -0.00000 -0.00000 0.88188 D67 -0.17281 -0.00000 0.00000 -0.00000 -0.00000 -0.17281 D68 2.96690 -0.00000 0.00000 -0.00000 -0.00000 2.96690 D69 0.00795 -0.00000 -0.00000 0.00000 0.00000 0.00795 D70 3.14096 -0.00000 0.00000 -0.00000 -0.00000 3.14096 D71 -3.13545 0.00000 -0.00000 0.00000 0.00000 -3.13545 D72 -0.00244 0.00000 -0.00000 0.00000 0.00000 -0.00244 D73 3.13989 0.00000 -0.00000 0.00000 0.00000 3.13989 D74 0.00725 0.00000 -0.00000 0.00000 0.00000 0.00725 D75 0.00009 0.00000 0.00000 -0.00000 -0.00000 0.00009 D76 -3.13256 -0.00000 0.00000 -0.00000 0.00000 -3.13256 D77 3.13615 -0.00000 0.00000 -0.00000 -0.00000 3.13615 D78 -0.00367 -0.00000 0.00000 -0.00000 -0.00000 -0.00367 D79 0.00303 -0.00000 0.00000 0.00000 0.00000 0.00303 D80 -3.13680 -0.00000 0.00000 -0.00000 -0.00000 -3.13680 D81 0.00149 -0.00000 -0.00000 0.00000 -0.00000 0.00149 D82 -3.13981 -0.00000 -0.00000 0.00000 0.00000 -3.13981 D83 3.13398 0.00000 -0.00000 -0.00000 -0.00000 3.13398 D84 -0.00732 0.00000 0.00000 -0.00000 -0.00000 -0.00732 D85 0.00540 0.00000 -0.00000 0.00000 -0.00000 0.00540 D86 -3.12625 -0.00000 -0.00000 0.00000 -0.00000 -3.12625 D87 3.13872 0.00000 0.00000 -0.00000 0.00000 3.13872 D88 0.00707 -0.00000 -0.00000 -0.00000 -0.00000 0.00707 D89 -2.95528 -0.00000 -0.00001 0.00000 -0.00001 -2.95529 D90 0.18644 -0.00000 -0.00001 0.00000 -0.00001 0.18643 D91 0.19489 -0.00000 -0.00001 0.00000 -0.00001 0.19488 D92 -2.94657 -0.00000 -0.00001 0.00000 -0.00001 -2.94658 D93 3.14089 0.00000 -0.00000 -0.00000 -0.00000 3.14089 D94 -0.00129 0.00000 0.00000 -0.00000 -0.00000 -0.00129 D95 -0.00247 0.00000 -0.00000 -0.00000 -0.00000 -0.00247 D96 3.13853 -0.00000 0.00000 -0.00000 -0.00000 3.13853 D97 3.14013 0.00000 0.00000 -0.00000 0.00000 3.14013 D98 -0.00087 0.00000 0.00000 0.00000 0.00000 -0.00087 D99 -0.00175 0.00000 0.00000 0.00000 0.00000 -0.00175 D100 3.14044 0.00000 -0.00000 0.00000 -0.00000 3.14044 D101 -3.13319 0.00000 -0.00000 0.00000 -0.00000 -3.13319 D102 0.02183 -0.00000 -0.00000 0.00000 -0.00000 0.02183 D103 0.00828 0.00000 -0.00000 0.00000 -0.00000 0.00828 D104 -3.11989 -0.00000 -0.00000 0.00000 -0.00000 -3.11989 D105 3.13486 0.00000 0.00000 0.00000 0.00000 3.13486 D106 -0.00403 -0.00000 0.00000 -0.00000 0.00000 -0.00403 D107 -0.00660 0.00000 0.00000 0.00000 0.00000 -0.00660 D108 3.13769 -0.00000 0.00000 -0.00000 0.00000 3.13769 D109 -0.00445 -0.00000 0.00000 -0.00000 0.00000 -0.00445 D110 -3.13934 -0.00000 -0.00000 -0.00000 -0.00000 -3.13934 D111 3.12389 -0.00000 0.00000 -0.00000 0.00000 3.12389 D112 -0.01100 0.00000 0.00000 -0.00000 0.00000 -0.01100 D113 0.00115 -0.00000 -0.00000 -0.00000 -0.00000 0.00115 D114 -3.13882 -0.00000 -0.00000 -0.00000 -0.00000 -3.13882 D115 3.14000 0.00000 -0.00000 0.00000 -0.00000 3.14000 D116 0.00003 0.00000 -0.00000 0.00000 -0.00000 0.00003 D117 -0.00112 0.00000 0.00000 0.00000 0.00000 -0.00112 D118 -3.13950 0.00000 -0.00000 0.00000 -0.00000 -3.13950 D119 3.13381 0.00000 0.00000 -0.00000 0.00000 3.13381 D120 -0.00457 0.00000 0.00000 -0.00000 0.00000 -0.00457 D121 0.00277 0.00000 -0.00000 0.00000 -0.00000 0.00277 D122 3.14114 0.00000 0.00000 0.00000 0.00000 3.14114 D123 -3.14044 0.00000 -0.00000 0.00000 -0.00000 -3.14044 D124 -0.00206 0.00000 0.00000 0.00000 0.00000 -0.00206 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000028 0.000006 NO RMS Displacement 0.000004 0.000004 NO Predicted change in Energy=-7.828984D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.754065 -1.556144 2.612421 2 9 0 -3.553503 -0.916334 1.743560 3 9 0 -6.941333 -0.984602 -1.483194 4 8 0 -0.784393 0.301720 -1.226864 5 7 0 -2.197485 2.004082 0.781244 6 7 0 1.567660 -1.039562 0.239324 7 7 0 -1.989673 2.741078 -0.329307 8 7 0 -3.821825 3.467802 0.764238 9 7 0 8.692224 0.789759 -1.727341 10 6 0 -1.505908 -0.181827 -0.120048 11 6 0 -0.868392 -1.541081 0.287586 12 6 0 -1.382558 0.832740 1.042211 13 6 0 -2.976640 -0.398232 -0.489567 14 6 0 -0.781958 -2.492219 -0.908673 15 6 0 0.496944 -1.353660 0.898269 16 6 0 -3.934258 -0.760067 0.455879 17 6 0 -3.422258 -0.242378 -1.802748 18 6 0 2.666618 -0.934876 1.068261 19 6 0 -5.270398 -0.963020 0.158340 20 6 0 -4.754773 -0.437290 -2.155105 21 6 0 -3.298958 2.439988 1.411383 22 6 0 2.412612 -1.177111 2.390776 23 6 0 -5.654067 -0.794281 -1.163530 24 6 0 3.971124 -0.574313 0.481711 25 6 0 -2.987417 3.607764 -0.294655 26 6 0 5.155679 -0.667573 1.224294 27 6 0 4.030151 -0.128926 -0.844993 28 6 0 6.372305 -0.315602 0.661890 29 6 0 5.242516 0.224037 -1.418438 30 6 0 6.417065 0.132543 -0.663790 31 6 0 7.677357 0.496610 -1.253086 32 1 0 -1.521969 -1.972917 1.052869 33 1 0 -0.337315 1.141086 1.123203 34 1 0 -1.711340 0.407150 1.990221 35 1 0 -0.120401 -2.072905 -1.667351 36 1 0 -1.770850 -2.649564 -1.345266 37 1 0 -0.384164 -3.457671 -0.588993 38 1 0 -1.022319 1.238112 -1.344963 39 1 0 -2.696927 0.030405 -2.560239 40 1 0 -5.980194 -1.239425 0.927710 41 1 0 -5.097959 -0.317293 -3.175461 42 1 0 -3.666349 1.987457 2.321980 43 1 0 3.091408 -1.146312 3.230068 44 1 0 -3.109550 4.364494 -1.056112 45 1 0 5.133576 -1.029310 2.246538 46 1 0 3.112444 -0.061606 -1.417251 47 1 0 7.287268 -0.390898 1.238504 48 1 0 5.285718 0.570988 -2.444728 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.440655 0.000000 3 F 8.736124 4.679102 0.000000 4 O 4.534162 4.239699 6.295096 0.000000 5 N 4.973939 3.360605 6.046818 2.987870 0.000000 6 N 2.561325 5.338934 8.681765 3.079107 4.871731 7 N 5.886254 4.485422 6.303260 2.865096 1.348952 8 N 7.042343 4.500191 5.882702 4.818149 2.186606 9 N 9.346185 12.841952 15.735821 9.502364 11.240700 10 C 3.802974 2.864468 5.660959 1.406927 2.463495 11 C 2.835040 3.117690 6.350271 2.386741 3.818164 12 C 3.568962 2.874744 6.370273 2.405928 1.450604 13 C 4.988111 2.363907 4.129154 2.416504 2.827217 14 C 3.953949 4.147193 6.367172 2.812001 5.007620 15 C 1.745116 4.160756 7.818921 2.983002 4.306748 16 C 5.221569 1.351856 3.585097 3.725677 3.280665 17 C 6.217827 3.612166 3.610664 2.754273 3.636436 18 C 2.535403 6.256699 9.941083 4.325072 5.690286 19 C 6.532110 2.337270 2.342461 4.862366 4.316770 20 C 7.370783 4.107569 2.352033 4.143873 4.595886 21 C 5.817092 3.382311 5.776962 4.225585 1.341764 22 C 1.715684 6.006781 10.126252 5.049267 5.827828 23 C 7.476791 3.588654 1.339948 4.991889 4.853962 24 C 3.981632 7.637359 11.095535 5.128509 6.692502 25 C 7.008262 4.994221 6.175427 4.080718 2.086468 26 C 4.700071 8.728194 12.400351 6.498628 7.836010 27 C 4.972264 8.051858 11.023290 4.848826 6.780695 28 C 6.075207 10.002627 13.501922 7.427436 8.878991 29 C 6.289918 9.416402 12.243822 6.030453 7.959948 30 C 6.756833 10.310562 13.430049 7.225418 8.933154 31 C 8.190722 11.709335 14.695341 8.464035 10.194287 32 H 2.790382 2.391767 6.064477 3.303812 4.043096 33 H 3.268628 3.868033 7.411134 2.535199 2.078926 34 H 3.212457 2.281669 6.430739 3.349624 2.061105 35 H 4.398657 4.975757 6.909662 2.504747 5.189578 36 H 4.820172 3.965197 5.433693 3.114032 5.134247 37 H 3.893639 4.684432 7.064852 3.834069 5.915778 38 H 5.159874 4.537345 6.324104 0.973337 2.547250 39 H 6.417390 4.489178 4.495025 2.347186 3.912844 40 H 6.949015 2.580471 2.607907 5.832124 4.985046 41 H 8.323492 5.190469 2.589806 4.773579 5.427435 42 H 5.672876 2.962989 5.834210 4.872543 2.128780 43 H 2.452065 6.813034 11.085886 6.081355 6.625263 44 H 7.964899 5.993530 6.593768 4.684190 3.127184 45 H 4.426234 8.702361 12.637892 6.989887 8.068024 46 H 4.902434 7.426718 10.096272 3.918366 6.107029 47 H 6.777034 10.865242 14.498731 8.468145 9.793139 48 H 7.115851 9.893721 12.363057 6.196931 8.273995 6 7 8 9 10 6 N 0.000000 7 N 5.222183 0.000000 8 N 7.045454 2.254052 0.000000 9 N 7.614040 10.948290 13.037688 0.000000 10 C 3.211180 2.970050 4.411942 10.369632 0.000000 11 C 2.487609 4.469309 5.834285 10.044805 1.555688 12 C 3.585238 2.427222 3.601506 10.448612 1.547711 13 C 4.646854 3.294701 4.151215 11.794312 1.531806 14 C 2.991457 5.402003 6.896468 10.059907 2.546358 15 C 1.295877 4.945411 6.474275 8.868522 2.534083 16 C 5.513267 4.081170 4.240591 12.907225 2.561823 17 C 5.450215 3.622753 4.529295 12.158605 2.550989 18 C 1.380509 6.094824 7.847032 6.862775 4.403310 19 C 6.838966 4.972052 4.700815 14.197987 3.854756 20 C 6.787428 4.591442 4.964142 13.509640 3.842115 21 C 6.096307 2.198837 1.322343 12.504530 3.526219 22 C 2.315515 6.490852 7.942861 7.762795 4.759162 23 C 7.360808 5.159698 5.023819 14.444484 4.321016 24 C 2.460051 6.868818 8.783426 5.387892 5.523951 25 C 6.529280 1.322059 1.355390 12.099907 4.072636 26 C 3.739308 8.067753 9.894876 4.831471 6.813219 27 C 2.840575 6.688881 8.785193 4.832954 5.583573 28 C 4.877222 8.958149 10.874048 3.508884 7.918053 29 C 4.224858 7.734743 9.871594 3.509408 6.884168 30 C 5.070126 8.808494 10.862692 2.596040 7.947829 31 C 6.474220 9.967069 12.046941 1.157933 9.277738 32 H 3.328485 4.934663 5.913888 10.940369 2.141026 33 H 3.027441 2.720303 4.205268 9.475315 2.159024 34 H 3.988791 3.302257 3.914687 11.054447 2.200530 35 H 2.748228 5.334695 7.093138 9.266110 2.808905 36 H 4.030965 5.489907 6.788128 11.020474 2.767866 37 H 3.216049 6.408555 7.849263 10.085500 3.494191 38 H 3.795491 2.055782 4.154213 9.732398 1.936621 39 H 5.212397 3.581203 4.912560 11.444784 2.723619 40 H 7.581815 5.774838 5.181049 15.048147 4.715458 41 H 7.524155 5.207271 5.610410 13.910132 4.717704 42 H 6.394931 3.226222 2.154566 13.060084 3.916222 43 H 3.358236 7.321088 8.669669 7.726151 5.769646 44 H 7.263489 2.101868 2.150597 12.349540 4.910898 45 H 4.092038 8.461175 10.130175 5.636018 7.099416 46 H 2.467185 5.922015 8.080824 5.652868 4.798580 47 H 5.842350 9.916095 11.769726 3.487705 8.899962 48 H 4.860244 7.881346 10.081486 3.488092 7.217829 11 12 13 14 15 11 C 0.000000 12 C 2.543395 0.000000 13 C 2.520869 2.530363 0.000000 14 C 1.530741 3.901541 3.062199 0.000000 15 C 1.507383 2.886797 3.860663 2.489367 0.000000 16 C 3.168255 3.064636 1.393493 3.846992 4.492618 17 C 3.546598 3.661973 1.395461 3.582225 4.887800 18 C 3.670591 4.418255 5.878876 4.269223 2.216250 19 C 4.441680 4.372789 2.449508 4.860356 5.827721 20 C 4.721129 4.817431 2.436658 4.643230 6.143563 21 C 4.797862 2.528264 3.431179 6.003716 5.391096 22 C 3.914188 4.501271 6.160119 4.777149 2.434857 23 C 5.056297 5.075262 2.789211 5.165790 6.511441 24 C 4.938951 5.563800 7.017536 5.310680 3.584805 25 C 5.598204 3.473261 4.010750 6.515432 6.178962 26 C 6.158723 6.710637 8.315316 6.567680 4.720257 27 C 5.222321 5.812380 7.020967 5.361492 4.125832 28 C 7.353203 7.848646 9.419950 7.641192 5.971039 29 C 6.585541 7.093442 8.294851 6.628137 5.511507 30 C 7.535517 8.014664 9.410301 7.666503 6.300528 31 C 8.919399 9.352189 10.718739 8.978404 7.720762 32 H 1.095127 2.809138 2.640986 2.159847 2.117401 33 H 2.859077 1.092781 3.454934 4.186542 2.640141 34 H 2.721237 1.089930 2.898098 4.204007 3.028090 35 H 2.159654 4.168638 3.514229 1.090446 2.735111 36 H 2.170109 4.239961 2.693446 1.092373 3.443212 37 H 2.162448 4.697366 4.011357 1.092032 2.723079 38 H 3.226891 2.447999 2.688623 3.763441 3.749338 39 H 3.731382 3.917774 2.132991 3.571890 4.906905 40 H 5.160550 5.044327 3.426020 5.653623 6.478212 41 H 5.601749 5.737207 3.423532 5.338210 6.998019 42 H 4.941447 2.861272 3.751267 6.230916 5.524765 43 H 4.949147 5.359080 7.156571 5.826114 3.494499 44 H 6.457874 4.456315 4.798145 7.242508 7.037307 45 H 6.334274 6.883142 8.582548 6.862143 4.839565 46 H 4.576284 5.201333 6.168539 4.618756 3.724497 47 H 8.291077 8.757952 10.408367 8.610362 6.866671 48 H 7.056872 7.529487 8.545678 6.968457 6.149167 16 17 18 19 20 16 C 0.000000 17 C 2.373087 0.000000 18 C 6.631526 6.767323 0.000000 19 C 1.383832 2.789410 7.989054 0.000000 20 C 2.755843 1.392028 8.106463 2.427815 0.000000 21 C 3.399551 4.188189 6.862619 4.127609 4.808114 22 C 6.648346 7.246039 1.368299 8.003639 8.519611 23 C 2.362499 2.386245 8.615943 1.386727 1.385422 24 C 7.907606 7.745388 1.475053 9.255344 9.116625 25 C 4.531861 4.157767 7.379786 5.129257 4.790333 26 C 9.122827 9.106305 2.508231 10.484590 10.473320 27 C 8.094592 7.514557 2.483811 9.391624 8.887428 28 C 10.318199 10.100162 3.778988 11.671557 11.478769 29 C 9.417787 8.685825 3.763243 10.696574 10.046185 30 C 10.449894 9.912117 4.266759 11.767452 11.285331 31 C 11.803788 11.137760 5.704850 13.105991 12.499747 32 H 2.765237 3.841928 4.315325 3.983817 4.806274 33 H 4.122827 4.471246 3.651884 5.449177 5.722981 34 H 2.942442 4.211382 4.670928 4.230844 5.211457 35 H 4.558196 3.777754 4.067697 5.575613 4.938679 36 H 3.390377 2.954824 5.334454 4.165585 3.801815 37 H 4.579518 4.587082 4.291649 5.536883 5.538739 38 H 3.964233 2.856769 4.914650 5.015085 4.170673 39 H 3.354520 1.083656 6.547167 3.873024 2.148861 40 H 2.153663 3.872020 8.653316 1.082655 3.413037 41 H 3.838864 2.167470 8.870133 3.400136 1.083191 42 H 3.332116 4.695223 7.086488 3.994950 5.206568 43 H 7.563418 8.280953 2.213269 8.910045 9.542817 44 H 5.406236 4.677448 8.121601 5.875930 5.193425 45 H 9.246868 9.498330 2.735532 10.611675 10.839945 46 H 7.324785 6.548559 2.671916 8.577125 7.910669 47 H 11.254841 11.133968 4.655674 12.617015 12.511175 48 H 9.756700 8.769411 4.633401 10.980015 10.095146 21 22 23 24 25 21 C 0.000000 22 C 6.831152 0.000000 23 C 4.757858 8.823319 0.000000 24 C 7.924922 2.537096 9.767267 0.000000 25 C 2.090771 7.698498 5.219576 8.155600 0.000000 26 C 9.009596 3.024026 11.071060 1.401177 9.321788 27 C 8.087421 3.766341 9.712273 1.400713 7.969441 28 C 10.084063 4.405725 12.173533 2.421790 10.193732 29 C 9.266882 4.947897 10.947030 2.421645 8.969074 30 C 10.199595 5.203961 12.116970 2.791853 10.032831 31 C 11.461047 6.617901 13.394077 4.229960 11.150573 32 H 4.770738 4.231339 4.834857 5.697050 5.925146 33 H 3.246771 3.813512 6.102675 4.681533 3.888170 34 H 2.643485 4.435911 5.189863 5.960644 4.134364 35 H 6.320445 4.866929 5.701769 4.858479 6.509537 36 H 5.986465 5.798921 4.307491 6.372973 6.460494 37 H 6.876038 4.679950 5.932589 5.331856 7.535511 38 H 3.771609 5.620302 5.061287 5.617481 3.252693 39 H 4.684262 7.216510 3.372771 7.354049 4.244379 40 H 4.578323 8.519603 2.162821 9.983487 5.826331 41 H 5.646073 9.387809 2.141177 9.782088 5.306553 42 H 1.081178 6.853684 4.882404 8.263186 3.151685 43 H 7.550227 1.079872 9.793414 2.941862 8.483927 44 H 3.134985 8.548958 5.753179 8.768846 1.080450 45 H 9.156480 2.728791 11.316229 2.161696 9.690751 46 H 7.440781 4.029292 8.800734 2.146219 7.206442 47 H 10.959561 5.070319 13.168548 3.406345 11.131444 48 H 9.594760 5.890050 11.098844 3.406452 9.071361 26 27 28 29 30 26 C 0.000000 27 C 2.416382 0.000000 28 C 1.385770 2.791277 0.000000 29 C 2.790437 1.386813 2.428044 0.000000 30 C 2.407517 2.408020 1.400094 1.399081 0.000000 31 C 3.721773 3.722896 2.455602 2.455624 1.438107 32 H 6.806195 6.150464 8.075835 7.529423 8.390955 33 H 5.783982 4.955954 6.881406 6.199632 7.059189 34 H 6.992684 6.425771 8.223877 7.746522 8.555124 35 H 6.178478 4.656437 7.118195 5.839416 6.972058 36 H 7.649035 6.344722 8.705574 7.579594 8.674473 37 H 6.462393 5.534641 7.555605 6.775136 7.691030 38 H 6.957038 5.257967 7.818053 6.346803 7.551868 39 H 8.744900 6.944136 9.630825 8.023463 9.309768 40 H 11.154490 10.226568 12.389848 11.558345 12.574068 41 H 11.163227 9.422789 12.095132 10.502647 11.794347 42 H 9.278053 8.587485 10.432380 9.821825 10.678518 43 H 2.917797 4.303770 4.248518 5.302238 5.278029 44 H 9.941628 8.438645 10.712628 9.329077 10.431669 45 H 1.084585 3.403792 2.134230 3.874892 3.386333 46 H 3.394078 1.083604 3.874795 2.149139 3.394984 47 H 2.149517 3.875359 1.084118 3.408592 2.156379 48 H 3.874618 2.150693 3.408487 1.084211 2.154975 31 32 33 34 35 31 C 0.000000 32 H 9.800183 0.000000 33 H 8.384335 3.332471 0.000000 34 H 9.933513 2.564996 1.782786 0.000000 35 H 8.220648 3.061696 4.261922 4.696764 0.000000 36 H 9.958691 2.504166 4.745250 4.524657 1.777711 37 H 9.003637 2.488937 4.907379 4.832243 1.774824 38 H 8.731703 4.038558 2.563297 3.505524 3.446770 39 H 10.466698 4.295156 4.513217 4.671188 3.443783 40 H 13.939096 4.519894 6.127572 4.697153 6.462678 41 H 12.944755 5.779928 6.577927 6.219186 5.489322 42 H 11.986800 4.679056 3.638114 2.535644 6.706343 43 H 6.620332 5.167854 4.628953 5.197774 5.929503 44 H 11.461095 6.865201 4.777558 5.186107 7.123814 45 H 4.587659 6.827263 5.991924 6.998714 6.634146 46 H 4.601846 5.588594 4.449856 5.924483 3.815647 47 H 2.673548 8.952089 7.777824 9.065148 8.133062 48 H 2.673103 8.065311 6.683835 8.285798 6.067999 36 37 38 39 40 36 H 0.000000 37 H 1.774228 0.000000 38 H 3.959081 4.798865 0.000000 39 H 3.084803 4.626159 2.395780 0.000000 40 H 4.987333 6.207782 5.990305 4.955613 0.000000 41 H 4.456316 6.226689 4.730840 2.502868 4.297054 42 H 6.208347 6.992561 4.582453 5.348447 4.208401 43 H 6.843610 5.657491 6.598419 8.271465 9.359673 44 H 7.146519 8.296516 3.770177 4.606189 6.601519 45 H 7.949678 6.662029 7.478979 9.249047 11.193719 46 H 5.527140 4.944243 4.334831 5.921459 9.463729 47 H 9.686431 8.461425 8.853091 10.690748 13.298201 48 H 7.834279 7.198708 6.437847 8.001762 11.898391 41 42 43 44 45 41 H 0.000000 42 H 6.130517 0.000000 43 H 10.429947 7.504159 0.000000 44 H 5.510403 4.167953 9.337676 0.000000 45 H 11.601265 9.302970 2.269686 10.389887 0.000000 46 H 8.400441 8.008280 4.772275 7.644213 4.294738 47 H 13.148474 11.261093 4.705552 11.660740 2.462131 48 H 10.447190 10.240478 6.321980 9.316624 4.959040 46 47 48 46 H 0.000000 47 H 4.958894 0.000000 48 H 2.485760 4.300887 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2893851 0.0618053 0.0598615 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3108.1289359824 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : TetraHydroFuran, Eps= 7.425700 Eps(inf)= 1.974025 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-44069.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= 41270043. Iteration 1 A*A^-1 deviation from unit magnitude is 4.00D-15 for 742. Iteration 1 A*A^-1 deviation from orthogonality is 2.89D-15 for 3678 241. Iteration 1 A^-1*A deviation from unit magnitude is 4.00D-15 for 742. Iteration 1 A^-1*A deviation from orthogonality is 1.78D-15 for 2275 86. Error on total polarization charges = 0.00945 SCF Done: E(RM062X) = -1794.88001253 A.U. after 3 cycles NFock= 3 Conv=0.61D-08 -V/T= 2.0070 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=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 -0.000003155 -0.000001905 2 9 0.000000347 -0.000002415 -0.000000432 3 9 -0.000000197 0.000001257 0.000000059 4 8 -0.000000246 0.000001412 0.000000616 5 7 -0.000000092 -0.000001103 0.000002908 6 7 0.000000081 -0.000000246 -0.000001469 7 7 -0.000000257 0.000000203 0.000003801 8 7 -0.000000131 -0.000001218 0.000005028 9 7 -0.000000335 0.000002759 -0.000000371 10 6 -0.000000011 0.000000008 0.000000165 11 6 0.000000167 -0.000000456 -0.000001631 12 6 0.000000088 -0.000001386 0.000001347 13 6 -0.000000087 0.000000340 0.000000098 14 6 0.000000033 0.000001038 -0.000002818 15 6 0.000000271 -0.000001045 -0.000001619 16 6 0.000000170 -0.000000873 -0.000000165 17 6 -0.000000266 0.000001920 0.000000420 18 6 0.000000185 -0.000001128 -0.000001485 19 6 0.000000086 -0.000000618 -0.000000196 20 6 -0.000000321 0.000002252 0.000000370 21 6 0.000000091 -0.000002059 0.000003677 22 6 0.000000478 -0.000002756 -0.000001651 23 6 -0.000000123 0.000000966 0.000000096 24 6 0.000000137 -0.000000303 -0.000001247 25 6 -0.000000324 0.000000084 0.000004983 26 6 0.000000303 -0.000001153 -0.000001542 27 6 -0.000000131 0.000001357 -0.000000745 28 6 0.000000154 -0.000000323 -0.000001447 29 6 -0.000000138 0.000002140 -0.000000432 30 6 -0.000000050 0.000001300 -0.000000824 31 6 -0.000000445 0.000002043 -0.000000469 32 1 0.000000333 -0.000001437 -0.000002055 33 1 0.000000086 -0.000001412 0.000001572 34 1 0.000000296 -0.000002583 0.000000887 35 1 -0.000000128 0.000002001 -0.000002394 36 1 -0.000000016 0.000001490 -0.000002822 37 1 0.000000165 0.000000670 -0.000004049 38 1 -0.000000302 0.000001546 0.000001790 39 1 -0.000000434 0.000002892 0.000000607 40 1 0.000000245 -0.000001613 -0.000000403 41 1 -0.000000511 0.000003468 0.000000567 42 1 0.000000232 -0.000003126 0.000003139 43 1 0.000000622 -0.000003727 -0.000001802 44 1 -0.000000514 0.000001047 0.000005946 45 1 0.000000441 -0.000002397 -0.000002006 46 1 -0.000000254 0.000001960 -0.000000478 47 1 0.000000212 -0.000000995 -0.000001580 48 1 -0.000000469 0.000003375 -0.000000041 ------------------------------------------------------------------- Cartesian Forces: Max 0.000005946 RMS 0.000001631 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000201 RMS 0.000000030 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 65 DE= -1.32D-11 DEPred=-7.83D-12 R= 1.68D+00 Trust test= 1.68D+00 RLast= 1.46D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 0 0 -1 0 -1 -1 0 0 -1 0 -1 0 0 -1 -1 0 -1 0 ITU= 0 -1 -1 0 0 -1 0 -1 -1 0 0 -1 0 0 -1 -1 -1 0 -1 0 ITU= 0 -1 -1 0 -1 -1 0 0 0 0 0 -1 0 0 0 0 0 -1 1 1 ITU= 0 1 0 0 0 Eigenvalues --- 0.00102 0.00263 0.00343 0.00489 0.00568 Eigenvalues --- 0.00924 0.00935 0.01298 0.01471 0.01501 Eigenvalues --- 0.01581 0.01821 0.01928 0.02092 0.02101 Eigenvalues --- 0.02147 0.02153 0.02183 0.02187 0.02195 Eigenvalues --- 0.02199 0.02205 0.02215 0.02237 0.02254 Eigenvalues --- 0.02270 0.02278 0.02282 0.02300 0.02485 Eigenvalues --- 0.02504 0.02617 0.02802 0.02961 0.04052 Eigenvalues --- 0.04883 0.05174 0.05285 0.05631 0.05651 Eigenvalues --- 0.05720 0.05830 0.06467 0.06593 0.07054 Eigenvalues --- 0.07735 0.08409 0.08497 0.09248 0.12458 Eigenvalues --- 0.13864 0.14874 0.15427 0.15932 0.15987 Eigenvalues --- 0.16000 0.16001 0.16004 0.16006 0.16010 Eigenvalues --- 0.16015 0.16045 0.16100 0.16230 0.17298 Eigenvalues --- 0.17498 0.19535 0.20453 0.21593 0.22034 Eigenvalues --- 0.22510 0.22748 0.23184 0.23876 0.24077 Eigenvalues --- 0.24206 0.24413 0.24895 0.24999 0.25065 Eigenvalues --- 0.25343 0.25466 0.25986 0.26638 0.27566 Eigenvalues --- 0.28173 0.28810 0.29640 0.30693 0.31517 Eigenvalues --- 0.32655 0.33490 0.33905 0.34120 0.34476 Eigenvalues --- 0.34563 0.34570 0.34746 0.34894 0.35112 Eigenvalues --- 0.35468 0.35474 0.35521 0.35568 0.35632 Eigenvalues --- 0.35671 0.35709 0.35945 0.36098 0.36314 Eigenvalues --- 0.37136 0.39478 0.40471 0.42052 0.42434 Eigenvalues --- 0.42953 0.43480 0.44344 0.45990 0.46187 Eigenvalues --- 0.46524 0.46857 0.47355 0.47481 0.47608 Eigenvalues --- 0.47984 0.48420 0.49632 0.50355 0.52494 Eigenvalues --- 0.52869 0.53335 0.54852 0.56618 0.60590 Eigenvalues --- 0.63576 0.65286 1.29204 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 65 64 63 62 61 60 59 58 57 56 RFO step: Lambda=-2.09342582D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. 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: 0.67357 0.32643 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00000165 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29779 0.00000 0.00000 -0.00000 0.00000 3.29779 R2 3.24217 -0.00000 -0.00000 0.00000 0.00000 3.24217 R3 2.55464 -0.00000 0.00000 -0.00000 -0.00000 2.55464 R4 2.53213 0.00000 0.00000 0.00000 0.00000 2.53213 R5 2.65871 0.00000 -0.00000 0.00000 0.00000 2.65871 R6 1.83934 -0.00000 -0.00000 0.00000 0.00000 1.83934 R7 2.54915 -0.00000 -0.00000 0.00000 -0.00000 2.54915 R8 2.74124 -0.00000 -0.00000 0.00000 -0.00000 2.74124 R9 2.53557 -0.00000 -0.00000 0.00000 -0.00000 2.53557 R10 2.44885 -0.00000 -0.00000 0.00000 0.00000 2.44885 R11 2.60878 0.00000 0.00000 -0.00000 0.00000 2.60878 R12 2.49833 -0.00000 -0.00000 0.00000 0.00000 2.49833 R13 2.49887 0.00000 0.00000 -0.00000 0.00000 2.49887 R14 2.56132 0.00000 0.00000 -0.00000 -0.00000 2.56132 R15 2.18818 0.00000 -0.00000 0.00000 0.00000 2.18818 R16 2.93982 0.00000 0.00000 0.00000 0.00000 2.93982 R17 2.92475 -0.00000 -0.00000 -0.00000 -0.00000 2.92475 R18 2.89469 -0.00000 -0.00000 0.00000 0.00000 2.89469 R19 2.89268 -0.00000 0.00000 -0.00000 -0.00000 2.89268 R20 2.84854 -0.00000 0.00000 -0.00000 -0.00000 2.84854 R21 2.06949 -0.00000 0.00000 -0.00000 -0.00000 2.06949 R22 2.06506 -0.00000 -0.00000 0.00000 0.00000 2.06506 R23 2.05967 -0.00000 -0.00000 -0.00000 -0.00000 2.05967 R24 2.63332 -0.00000 -0.00000 0.00000 -0.00000 2.63332 R25 2.63704 -0.00000 -0.00000 0.00000 -0.00000 2.63704 R26 2.06065 -0.00000 -0.00000 -0.00000 -0.00000 2.06065 R27 2.06429 -0.00000 -0.00000 -0.00000 -0.00000 2.06429 R28 2.06364 -0.00000 0.00000 -0.00000 -0.00000 2.06364 R29 2.61506 0.00000 0.00000 -0.00000 0.00000 2.61506 R30 2.63055 0.00000 0.00000 -0.00000 -0.00000 2.63055 R31 2.04781 -0.00000 -0.00000 0.00000 -0.00000 2.04781 R32 2.58571 0.00000 0.00000 0.00000 0.00000 2.58571 R33 2.78745 0.00000 0.00000 0.00000 0.00000 2.78745 R34 2.62053 -0.00000 -0.00000 -0.00000 -0.00000 2.62053 R35 2.04592 0.00000 0.00000 -0.00000 0.00000 2.04592 R36 2.61807 0.00000 0.00000 -0.00000 -0.00000 2.61807 R37 2.04693 0.00000 0.00000 -0.00000 0.00000 2.04693 R38 2.04313 -0.00000 -0.00000 0.00000 -0.00000 2.04313 R39 2.04066 0.00000 0.00000 -0.00000 -0.00000 2.04066 R40 2.64784 0.00000 -0.00000 0.00000 0.00000 2.64784 R41 2.64696 0.00000 0.00000 -0.00000 0.00000 2.64696 R42 2.04176 0.00000 0.00000 -0.00000 0.00000 2.04176 R43 2.61873 -0.00000 0.00000 0.00000 0.00000 2.61873 R44 2.04957 -0.00000 0.00000 -0.00000 -0.00000 2.04957 R45 2.62070 0.00000 0.00000 0.00000 0.00000 2.62070 R46 2.04771 0.00000 0.00000 0.00000 0.00000 2.04771 R47 2.64579 -0.00000 -0.00000 -0.00000 -0.00000 2.64579 R48 2.04869 -0.00000 0.00000 -0.00000 -0.00000 2.04869 R49 2.64388 -0.00000 -0.00000 -0.00000 -0.00000 2.64388 R50 2.04886 -0.00000 -0.00000 -0.00000 -0.00000 2.04886 R51 2.71763 -0.00000 -0.00000 -0.00000 -0.00000 2.71763 A1 1.56070 0.00000 -0.00000 0.00000 -0.00000 1.56070 A2 1.87626 0.00000 0.00000 0.00000 0.00000 1.87626 A3 2.09755 -0.00000 0.00000 0.00000 0.00000 2.09755 A4 1.91305 0.00000 0.00000 0.00000 0.00000 1.91305 A5 2.26402 0.00000 0.00000 0.00000 0.00000 2.26402 A6 1.95065 -0.00000 -0.00000 -0.00000 -0.00000 1.95065 A7 1.79294 -0.00000 0.00000 -0.00000 -0.00000 1.79294 A8 1.79177 0.00000 -0.00000 0.00000 0.00000 1.79177 A9 1.87158 -0.00000 -0.00000 -0.00000 -0.00000 1.87158 A10 1.90138 -0.00000 -0.00000 0.00000 0.00000 1.90138 A11 1.92961 0.00000 0.00000 -0.00000 -0.00000 1.92961 A12 1.92125 0.00000 -0.00000 0.00000 0.00000 1.92125 A13 1.91053 -0.00000 -0.00000 -0.00000 -0.00000 1.91053 A14 1.92867 -0.00000 0.00000 -0.00000 -0.00000 1.92867 A15 1.94042 -0.00000 0.00000 -0.00000 -0.00000 1.94042 A16 1.94841 0.00000 0.00000 -0.00000 -0.00000 1.94841 A17 1.85779 0.00000 0.00000 0.00000 0.00000 1.85779 A18 1.92060 -0.00000 -0.00000 0.00000 0.00000 1.92060 A19 1.91218 0.00000 -0.00000 -0.00000 -0.00000 1.91218 A20 1.88230 -0.00000 -0.00000 0.00000 0.00000 1.88230 A21 1.92779 -0.00000 0.00000 0.00000 0.00000 1.92779 A22 1.89952 -0.00000 0.00000 -0.00000 -0.00000 1.89952 A23 1.87792 0.00000 -0.00000 -0.00000 -0.00000 1.87792 A24 1.89321 -0.00000 -0.00000 0.00000 0.00000 1.89321 A25 1.95321 0.00000 -0.00000 -0.00000 -0.00000 1.95321 A26 1.91160 -0.00000 -0.00000 -0.00000 -0.00000 1.91160 A27 2.13273 -0.00000 -0.00000 0.00000 -0.00000 2.13273 A28 2.11511 0.00000 0.00000 -0.00000 -0.00000 2.11511 A29 2.03535 0.00000 0.00000 0.00000 0.00000 2.03535 A30 1.91670 0.00000 0.00000 -0.00000 -0.00000 1.91670 A31 1.92914 -0.00000 0.00000 -0.00000 -0.00000 1.92914 A32 1.91892 -0.00000 0.00000 -0.00000 -0.00000 1.91892 A33 1.90342 0.00000 0.00000 0.00000 0.00000 1.90342 A34 1.89931 -0.00000 -0.00000 0.00000 0.00000 1.89931 A35 1.89591 0.00000 -0.00000 0.00000 0.00000 1.89591 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D116 0.00003 -0.00000 0.00000 -0.00000 -0.00000 0.00003 D117 -0.00112 -0.00000 -0.00000 -0.00000 -0.00000 -0.00112 D118 -3.13950 -0.00000 0.00000 -0.00000 -0.00000 -3.13950 D119 3.13381 -0.00000 -0.00000 -0.00000 -0.00000 3.13381 D120 -0.00457 -0.00000 -0.00000 -0.00000 -0.00000 -0.00457 D121 0.00277 -0.00000 0.00000 0.00000 0.00000 0.00277 D122 3.14114 -0.00000 -0.00000 0.00000 0.00000 3.14114 D123 -3.14044 -0.00000 0.00000 0.00000 0.00000 -3.14044 D124 -0.00206 -0.00000 -0.00000 0.00000 0.00000 -0.00206 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000008 0.000006 NO RMS Displacement 0.000002 0.000004 YES Predicted change in Energy=-1.435503D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.754064 -1.556144 2.612421 2 9 0 -3.553502 -0.916333 1.743561 3 9 0 -6.941333 -0.984602 -1.483193 4 8 0 -0.784393 0.301719 -1.226865 5 7 0 -2.197485 2.004082 0.781243 6 7 0 1.567660 -1.039563 0.239324 7 7 0 -1.989673 2.741077 -0.329309 8 7 0 -3.821823 3.467804 0.764239 9 7 0 8.692223 0.789761 -1.727339 10 6 0 -1.505908 -0.181828 -0.120049 11 6 0 -0.868392 -1.541082 0.287585 12 6 0 -1.382558 0.832740 1.042210 13 6 0 -2.976641 -0.398233 -0.489567 14 6 0 -0.781958 -2.492219 -0.908674 15 6 0 0.496944 -1.353661 0.898269 16 6 0 -3.934258 -0.760067 0.455880 17 6 0 -3.422259 -0.242380 -1.802748 18 6 0 2.666618 -0.934877 1.068261 19 6 0 -5.270398 -0.963020 0.158340 20 6 0 -4.754774 -0.437291 -2.155105 21 6 0 -3.298955 2.439989 1.411384 22 6 0 2.412611 -1.177111 2.390776 23 6 0 -5.654068 -0.794282 -1.163529 24 6 0 3.971124 -0.574313 0.481711 25 6 0 -2.987417 3.607764 -0.294656 26 6 0 5.155679 -0.667575 1.224294 27 6 0 4.030150 -0.128924 -0.844992 28 6 0 6.372305 -0.315603 0.661890 29 6 0 5.242516 0.224040 -1.418436 30 6 0 6.417064 0.132544 -0.663789 31 6 0 7.677357 0.496612 -1.253084 32 1 0 -1.521969 -1.972917 1.052868 33 1 0 -0.337315 1.141086 1.123202 34 1 0 -1.711340 0.407150 1.990220 35 1 0 -0.120401 -2.072905 -1.667351 36 1 0 -1.770850 -2.649565 -1.345267 37 1 0 -0.384164 -3.457671 -0.588994 38 1 0 -1.022319 1.238111 -1.344964 39 1 0 -2.696927 0.030403 -2.560239 40 1 0 -5.980194 -1.239424 0.927711 41 1 0 -5.097960 -0.317295 -3.175460 42 1 0 -3.666345 1.987460 2.321981 43 1 0 3.091407 -1.146311 3.230068 44 1 0 -3.109550 4.364493 -1.056114 45 1 0 5.133576 -1.029314 2.246537 46 1 0 3.112444 -0.061602 -1.417250 47 1 0 7.287268 -0.390901 1.238504 48 1 0 5.285718 0.570992 -2.444726 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.440654 0.000000 3 F 8.736124 4.679102 0.000000 4 O 4.534163 4.239699 6.295096 0.000000 5 N 4.973939 3.360605 6.046818 2.987870 0.000000 6 N 2.561325 5.338934 8.681765 3.079108 4.871731 7 N 5.886254 4.485421 6.303259 2.865096 1.348952 8 N 7.042342 4.500192 5.882705 4.818150 2.186606 9 N 9.346184 12.841951 15.735821 9.502364 11.240698 10 C 3.802974 2.864468 5.660959 1.406927 2.463495 11 C 2.835040 3.117690 6.350271 2.386741 3.818164 12 C 3.568962 2.874743 6.370273 2.405928 1.450604 13 C 4.988111 2.363907 4.129154 2.416504 2.827217 14 C 3.953949 4.147194 6.367172 2.812000 5.007620 15 C 1.745116 4.160756 7.818921 2.983002 4.306748 16 C 5.221568 1.351856 3.585097 3.725677 3.280665 17 C 6.217827 3.612166 3.610664 2.754273 3.636437 18 C 2.535403 6.256698 9.941082 4.325073 5.690286 19 C 6.532110 2.337270 2.342461 4.862366 4.316769 20 C 7.370783 4.107569 2.352033 4.143873 4.595886 21 C 5.817091 3.382312 5.776965 4.225586 1.341764 22 C 1.715684 6.006780 10.126252 5.049268 5.827827 23 C 7.476790 3.588654 1.339948 4.991889 4.853962 24 C 3.981632 7.637358 11.095535 5.128510 6.692501 25 C 7.008261 4.994220 6.175428 4.080718 2.086467 26 C 4.700071 8.728194 12.400351 6.498629 7.836011 27 C 4.972264 8.051858 11.023291 4.848826 6.780693 28 C 6.075207 10.002626 13.501922 7.427436 8.878991 29 C 6.289918 9.416401 12.243822 6.030453 7.959946 30 C 6.756833 10.310562 13.430050 7.225418 8.933153 31 C 8.190722 11.709334 14.695341 8.464035 10.194285 32 H 2.790382 2.391768 6.064477 3.303812 4.043096 33 H 3.268629 3.868033 7.411134 2.535199 2.078925 34 H 3.212456 2.281669 6.430739 3.349624 2.061105 35 H 4.398657 4.975758 6.909663 2.504747 5.189578 36 H 4.820172 3.965198 5.433693 3.114031 5.134247 37 H 3.893639 4.684433 7.064852 3.834068 5.915778 38 H 5.159874 4.537345 6.324104 0.973337 2.547250 39 H 6.417390 4.489178 4.495025 2.347186 3.912845 40 H 6.949014 2.580471 2.607907 5.832124 4.985045 41 H 8.323492 5.190468 2.589806 4.773579 5.427435 42 H 5.672875 2.962991 5.834214 4.872544 2.128780 43 H 2.452065 6.813033 11.085886 6.081355 6.625262 44 H 7.964899 5.993529 6.593769 4.684191 3.127184 45 H 4.426234 8.702361 12.637892 6.989888 8.068025 46 H 4.902434 7.426717 10.096272 3.918366 6.107026 47 H 6.777034 10.865241 14.498732 8.468146 9.793139 48 H 7.115851 9.893720 12.363058 6.196930 8.273992 6 7 8 9 10 6 N 0.000000 7 N 5.222184 0.000000 8 N 7.045454 2.254052 0.000000 9 N 7.614040 10.948289 13.037685 0.000000 10 C 3.211180 2.970049 4.411943 10.369631 0.000000 11 C 2.487609 4.469308 5.834286 10.044805 1.555688 12 C 3.585238 2.427222 3.601506 10.448611 1.547711 13 C 4.646854 3.294701 4.151217 11.794312 1.531806 14 C 2.991456 5.402002 6.896470 10.059907 2.546358 15 C 1.295877 4.945411 6.474275 8.868522 2.534083 16 C 5.513267 4.081169 4.240593 12.907224 2.561823 17 C 5.450215 3.622753 4.529298 12.158605 2.550989 18 C 1.380509 6.094825 7.847031 6.862775 4.403310 19 C 6.838966 4.972051 4.700817 14.197987 3.854756 20 C 6.787429 4.591442 4.964145 13.509640 3.842115 21 C 6.096306 2.198837 1.322343 12.504527 3.526220 22 C 2.315515 6.490852 7.942860 7.762795 4.759162 23 C 7.360809 5.159697 5.023822 14.444485 4.321016 24 C 2.460051 6.868818 8.783425 5.387892 5.523951 25 C 6.529281 1.322059 1.355390 12.099905 4.072636 26 C 3.739308 8.067754 9.894875 4.831471 6.813219 27 C 2.840575 6.688880 8.785190 4.832954 5.583573 28 C 4.877222 8.958150 10.874046 3.508884 7.918053 29 C 4.224858 7.734742 9.871591 3.509408 6.884168 30 C 5.070126 8.808494 10.862690 2.596040 7.947828 31 C 6.474220 9.967069 12.046938 1.157933 9.277737 32 H 3.328484 4.934663 5.913889 10.940369 2.141026 33 H 3.027441 2.720303 4.205267 9.475314 2.159024 34 H 3.988791 3.302257 3.914687 11.054445 2.200530 35 H 2.748227 5.334694 7.093139 9.266111 2.808905 36 H 4.030965 5.489907 6.788130 11.020474 2.767865 37 H 3.216049 6.408555 7.849264 10.085500 3.494191 38 H 3.795492 2.055781 4.154214 9.732398 1.936621 39 H 5.212397 3.581203 4.912563 11.444785 2.723619 40 H 7.581815 5.774837 5.181051 15.048147 4.715458 41 H 7.524155 5.207271 5.610414 13.910133 4.717704 42 H 6.394931 3.226222 2.154566 13.060080 3.916224 43 H 3.358236 7.321088 8.669667 7.726151 5.769646 44 H 7.263489 2.101868 2.150597 12.349539 4.910898 45 H 4.092037 8.461177 10.130175 5.636018 7.099416 46 H 2.467186 5.922012 8.080821 5.652868 4.798579 47 H 5.842349 9.916096 11.769726 3.487705 8.899962 48 H 4.860244 7.881344 10.081482 3.488091 7.217829 11 12 13 14 15 11 C 0.000000 12 C 2.543395 0.000000 13 C 2.520869 2.530363 0.000000 14 C 1.530741 3.901541 3.062199 0.000000 15 C 1.507383 2.886797 3.860663 2.489367 0.000000 16 C 3.168255 3.064636 1.393493 3.846992 4.492617 17 C 3.546598 3.661974 1.395461 3.582225 4.887800 18 C 3.670591 4.418255 5.878876 4.269223 2.216250 19 C 4.441680 4.372789 2.449508 4.860356 5.827721 20 C 4.721129 4.817431 2.436658 4.643230 6.143563 21 C 4.797863 2.528264 3.431181 6.003717 5.391096 22 C 3.914188 4.501271 6.160118 4.777149 2.434857 23 C 5.056297 5.075262 2.789211 5.165791 6.511440 24 C 4.938951 5.563800 7.017536 5.310680 3.584805 25 C 5.598204 3.473261 4.010750 6.515433 6.178962 26 C 6.158723 6.710637 8.315317 6.567680 4.720257 27 C 5.222321 5.812378 7.020967 5.361493 4.125832 28 C 7.353203 7.848645 9.419950 7.641191 5.971039 29 C 6.585542 7.093441 8.294851 6.628137 5.511507 30 C 7.535517 8.014663 9.410301 7.666504 6.300528 31 C 8.919399 9.352188 10.718739 8.978404 7.720762 32 H 1.095127 2.809139 2.640986 2.159847 2.117401 33 H 2.859077 1.092781 3.454934 4.186542 2.640141 34 H 2.721237 1.089930 2.898098 4.204007 3.028090 35 H 2.159654 4.168638 3.514230 1.090446 2.735111 36 H 2.170109 4.239961 2.693446 1.092373 3.443212 37 H 2.162448 4.697366 4.011357 1.092032 2.723079 38 H 3.226891 2.447999 2.688624 3.763440 3.749338 39 H 3.731382 3.917774 2.132991 3.571890 4.906905 40 H 5.160550 5.044327 3.426020 5.653624 6.478212 41 H 5.601749 5.737207 3.423532 5.338210 6.998019 42 H 4.941449 2.861272 3.751270 6.230919 5.524764 43 H 4.949147 5.359079 7.156571 5.826115 3.494499 44 H 6.457874 4.456315 4.798145 7.242508 7.037307 45 H 6.334273 6.883142 8.582549 6.862142 4.839565 46 H 4.576284 5.201330 6.168539 4.618757 3.724498 47 H 8.291077 8.757952 10.408367 8.610362 6.866671 48 H 7.056873 7.529485 8.545678 6.968459 6.149168 16 17 18 19 20 16 C 0.000000 17 C 2.373087 0.000000 18 C 6.631526 6.767324 0.000000 19 C 1.383832 2.789410 7.989053 0.000000 20 C 2.755843 1.392028 8.106463 2.427815 0.000000 21 C 3.399553 4.188192 6.862618 4.127611 4.808117 22 C 6.648345 7.246038 1.368299 8.003639 8.519611 23 C 2.362499 2.386245 8.615942 1.386727 1.385422 24 C 7.907606 7.745388 1.475053 9.255344 9.116626 25 C 4.531861 4.157769 7.379786 5.129257 4.790334 26 C 9.122827 9.106305 2.508231 10.484590 10.473321 27 C 8.094591 7.514557 2.483811 9.391624 8.887428 28 C 10.318199 10.100162 3.778988 11.671557 11.478769 29 C 9.417786 8.685825 3.763243 10.696574 10.046185 30 C 10.449894 9.912118 4.266759 11.767453 11.285332 31 C 11.803788 11.137761 5.704850 13.105991 12.499748 32 H 2.765237 3.841927 4.315325 3.983816 4.806273 33 H 4.122827 4.471246 3.651883 5.449177 5.722981 34 H 2.942441 4.211382 4.670927 4.230844 5.211457 35 H 4.558197 3.777754 4.067697 5.575614 4.938679 36 H 3.390378 2.954823 5.334454 4.165586 3.801815 37 H 4.579519 4.587082 4.291650 5.536884 5.538739 38 H 3.964233 2.856769 4.914650 5.015085 4.170674 39 H 3.354520 1.083656 6.547167 3.873024 2.148861 40 H 2.153663 3.872020 8.653315 1.082655 3.413037 41 H 3.838864 2.167470 8.870133 3.400136 1.083191 42 H 3.332119 4.695227 7.086486 3.994954 5.206572 43 H 7.563417 8.280952 2.213269 8.910045 9.542817 44 H 5.406236 4.677449 8.121601 5.875930 5.193426 45 H 9.246868 9.498331 2.735532 10.611675 10.839945 46 H 7.324785 6.548559 2.671916 8.577125 7.910669 47 H 11.254841 11.133968 4.655674 12.617015 12.511176 48 H 9.756700 8.769411 4.633401 10.980015 10.095147 21 22 23 24 25 21 C 0.000000 22 C 6.831150 0.000000 23 C 4.757861 8.823318 0.000000 24 C 7.924920 2.537096 9.767267 0.000000 25 C 2.090771 7.698498 5.219577 8.155599 0.000000 26 C 9.009595 3.024026 11.071060 1.401177 9.321788 27 C 8.087419 3.766341 9.712273 1.400713 7.969439 28 C 10.084062 4.405725 12.173534 2.421790 10.193732 29 C 9.266879 4.947897 10.947031 2.421645 8.969072 30 C 10.199592 5.203961 12.116971 2.791853 10.032830 31 C 11.461044 6.617901 13.394078 4.229960 11.150572 32 H 4.770740 4.231339 4.834856 5.697050 5.925147 33 H 3.246770 3.813511 6.102676 4.681532 3.888170 34 H 2.643485 4.435910 5.189862 5.960643 4.134363 35 H 6.320446 4.866929 5.701770 4.858479 6.509538 36 H 5.986467 5.798921 4.307492 6.372973 6.460494 37 H 6.876039 4.679950 5.932590 5.331856 7.535512 38 H 3.771609 5.620302 5.061288 5.617481 3.252693 39 H 4.684264 7.216510 3.372771 7.354050 4.244381 40 H 4.578325 8.519602 2.162821 9.983487 5.826331 41 H 5.646076 9.387809 2.141177 9.782088 5.306555 42 H 1.081178 6.853681 4.882408 8.263184 3.151685 43 H 7.550225 1.079872 9.793413 2.941862 8.483926 44 H 3.134985 8.548958 5.753179 8.768846 1.080450 45 H 9.156480 2.728791 11.316229 2.161696 9.690752 46 H 7.440778 4.029291 8.800734 2.146219 7.206439 47 H 10.959560 5.070319 13.168548 3.406345 11.131444 48 H 9.594757 5.890050 11.098845 3.406452 9.071359 26 27 28 29 30 26 C 0.000000 27 C 2.416383 0.000000 28 C 1.385770 2.791277 0.000000 29 C 2.790437 1.386813 2.428043 0.000000 30 C 2.407517 2.408020 1.400094 1.399081 0.000000 31 C 3.721773 3.722895 2.455602 2.455624 1.438107 32 H 6.806195 6.150465 8.075835 7.529424 8.390955 33 H 5.783983 4.955952 6.881406 6.199629 7.059188 34 H 6.992684 6.425769 8.223876 7.746520 8.555123 35 H 6.178478 4.656438 7.118195 5.839417 6.972058 36 H 7.649035 6.344723 8.705574 7.579594 8.674473 37 H 6.462392 5.534642 7.555605 6.775138 7.691030 38 H 6.957039 5.257966 7.818053 6.346802 7.551868 39 H 8.744901 6.944136 9.630826 8.023463 9.309769 40 H 11.154490 10.226568 12.389848 11.558345 12.574068 41 H 11.163228 9.422790 12.095133 10.502648 11.794348 42 H 9.278052 8.587482 10.432377 9.821822 10.678515 43 H 2.917797 4.303769 4.248518 5.302237 5.278029 44 H 9.941629 8.438643 10.712629 9.329075 10.431668 45 H 1.084585 3.403792 2.134230 3.874892 3.386333 46 H 3.394078 1.083604 3.874795 2.149139 3.394984 47 H 2.149517 3.875359 1.084118 3.408592 2.156379 48 H 3.874618 2.150693 3.408487 1.084211 2.154975 31 32 33 34 35 31 C 0.000000 32 H 9.800183 0.000000 33 H 8.384333 3.332472 0.000000 34 H 9.933512 2.564997 1.782786 0.000000 35 H 8.220649 3.061696 4.261922 4.696763 0.000000 36 H 9.958692 2.504166 4.745250 4.524657 1.777711 37 H 9.003638 2.488936 4.907379 4.832244 1.774824 38 H 8.731703 4.038558 2.563297 3.505524 3.446769 39 H 10.466699 4.295155 4.513217 4.671188 3.443783 40 H 13.939096 4.519894 6.127571 4.697153 6.462679 41 H 12.944756 5.779927 6.577927 6.219186 5.489322 42 H 11.986797 4.679058 3.638113 2.535644 6.706345 43 H 6.620331 5.167854 4.628953 5.197773 5.929503 44 H 11.461094 6.865201 4.777558 5.186107 7.123814 45 H 4.587659 6.827263 5.991925 6.998714 6.634145 46 H 4.601846 5.588595 4.449853 5.924481 3.815649 47 H 2.673548 8.952089 7.777824 9.065148 8.133062 48 H 2.673103 8.065311 6.683832 8.285796 6.068000 36 37 38 39 40 36 H 0.000000 37 H 1.774228 0.000000 38 H 3.959080 4.798865 0.000000 39 H 3.084802 4.626158 2.395780 0.000000 40 H 4.987335 6.207783 5.990305 4.955613 0.000000 41 H 4.456316 6.226688 4.730841 2.502868 4.297054 42 H 6.208350 6.992563 4.582454 5.348450 4.208404 43 H 6.843611 5.657492 6.598419 8.271465 9.359672 44 H 7.146519 8.296517 3.770177 4.606191 6.601519 45 H 7.949677 6.662027 7.478980 9.249047 11.193718 46 H 5.527141 4.944245 4.334829 5.921459 9.463729 47 H 9.686431 8.461424 8.853092 10.690749 13.298201 48 H 7.834280 7.198710 6.437846 8.001763 11.898391 41 42 43 44 45 41 H 0.000000 42 H 6.130521 0.000000 43 H 10.429947 7.504156 0.000000 44 H 5.510404 4.167953 9.337676 0.000000 45 H 11.601265 9.302969 2.269686 10.389889 0.000000 46 H 8.400442 8.008276 4.772274 7.644210 4.294738 47 H 13.148475 11.261091 4.705552 11.660741 2.462131 48 H 10.447191 10.240475 6.321979 9.316621 4.959039 46 47 48 46 H 0.000000 47 H 4.958894 0.000000 48 H 2.485760 4.300887 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2893851 0.0618053 0.0598615 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3108.1289036386 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : TetraHydroFuran, Eps= 7.425700 Eps(inf)= 1.974025 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-44069.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= 41270043. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 1275. Iteration 1 A*A^-1 deviation from orthogonality is 2.36D-15 for 1471 492. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 1275. Iteration 1 A^-1*A deviation from orthogonality is 2.78D-15 for 2312 1686. Error on total polarization charges = 0.00945 SCF Done: E(RM062X) = -1794.88001253 A.U. after 1 cycles NFock= 1 Conv=0.75D-08 -V/T= 2.0070 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000584 -0.000003128 -0.000001878 2 9 0.000000344 -0.000002462 -0.000000395 3 9 -0.000000206 0.000001252 0.000000034 4 8 -0.000000228 0.000001464 0.000000645 5 7 -0.000000103 -0.000001007 0.000002980 6 7 -0.000000022 -0.000000128 -0.000001426 7 7 -0.000000132 0.000000355 0.000004009 8 7 -0.000000383 -0.000001417 0.000004960 9 7 -0.000000405 0.000002688 -0.000000374 10 6 -0.000000085 0.000000002 0.000000108 11 6 0.000000136 -0.000000436 -0.000001637 12 6 0.000000097 -0.000001387 0.000001364 13 6 -0.000000106 0.000000337 0.000000077 14 6 0.000000033 0.000001032 -0.000002814 15 6 0.000000410 -0.000001106 -0.000001693 16 6 0.000000215 -0.000000843 -0.000000266 17 6 -0.000000219 0.000001946 0.000000512 18 6 0.000000111 -0.000001153 -0.000001508 19 6 0.000000089 -0.000000661 -0.000000170 20 6 -0.000000298 0.000002281 0.000000352 21 6 0.000000091 -0.000002188 0.000003577 22 6 0.000000471 -0.000002809 -0.000001609 23 6 -0.000000136 0.000000960 0.000000107 24 6 0.000000225 -0.000000279 -0.000001214 25 6 -0.000000164 0.000000147 0.000004917 26 6 0.000000309 -0.000001051 -0.000001495 27 6 -0.000000148 0.000001294 -0.000000804 28 6 0.000000088 -0.000000292 -0.000001335 29 6 -0.000000198 0.000002046 -0.000000506 30 6 -0.000000130 0.000001268 -0.000000795 31 6 -0.000000204 0.000002139 -0.000000555 32 1 0.000000329 -0.000001433 -0.000002039 33 1 0.000000094 -0.000001422 0.000001574 34 1 0.000000303 -0.000002588 0.000000885 35 1 -0.000000133 0.000001997 -0.000002391 36 1 -0.000000012 0.000001485 -0.000002820 37 1 0.000000166 0.000000668 -0.000004048 38 1 -0.000000303 0.000001511 0.000001799 39 1 -0.000000456 0.000002912 0.000000611 40 1 0.000000237 -0.000001629 -0.000000410 41 1 -0.000000517 0.000003482 0.000000560 42 1 0.000000208 -0.000003137 0.000003086 43 1 0.000000623 -0.000003741 -0.000001809 44 1 -0.000000524 0.000001073 0.000005952 45 1 0.000000434 -0.000002334 -0.000001997 46 1 -0.000000252 0.000001913 -0.000000484 47 1 0.000000229 -0.000000949 -0.000001563 48 1 -0.000000460 0.000003326 -0.000000074 ------------------------------------------------------------------- Cartesian Forces: Max 0.000005952 RMS 0.000001631 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000506 RMS 0.000000118 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 66 DE= -9.55D-12 DEPred=-1.44D-12 R= 6.65D+00 Trust test= 6.65D+00 RLast= 7.67D-06 DXMaxT set to 5.00D-02 ITU= 0 0 -1 0 0 -1 0 -1 -1 0 0 -1 0 -1 0 0 -1 -1 0 -1 ITU= 0 0 -1 -1 0 0 -1 0 -1 -1 0 0 -1 0 0 -1 -1 -1 0 -1 ITU= 0 0 -1 -1 0 -1 -1 0 0 0 0 0 -1 0 0 0 0 0 -1 1 ITU= 1 0 1 0 0 0 Eigenvalues --- -1.22890 0.00000 0.00288 0.00390 0.00461 Eigenvalues --- 0.00785 0.00930 0.01045 0.01394 0.01506 Eigenvalues --- 0.01580 0.01672 0.01859 0.02004 0.02089 Eigenvalues --- 0.02101 0.02148 0.02153 0.02184 0.02188 Eigenvalues --- 0.02199 0.02204 0.02207 0.02218 0.02238 Eigenvalues --- 0.02262 0.02272 0.02282 0.02298 0.02372 Eigenvalues --- 0.02495 0.02518 0.02699 0.02869 0.03183 Eigenvalues --- 0.04048 0.04895 0.05224 0.05438 0.05637 Eigenvalues --- 0.05722 0.05804 0.05854 0.06852 0.07221 Eigenvalues --- 0.07840 0.08235 0.08425 0.09275 0.10539 Eigenvalues --- 0.12965 0.14168 0.15293 0.15933 0.15991 Eigenvalues --- 0.16000 0.16001 0.16004 0.16006 0.16008 Eigenvalues --- 0.16015 0.16046 0.16095 0.16230 0.17097 Eigenvalues --- 0.17407 0.19059 0.19951 0.20484 0.22013 Eigenvalues --- 0.22343 0.22703 0.23103 0.23752 0.23971 Eigenvalues --- 0.24194 0.24308 0.24729 0.24902 0.24999 Eigenvalues --- 0.25342 0.25381 0.25886 0.26631 0.27101 Eigenvalues --- 0.27586 0.28838 0.29641 0.29975 0.31458 Eigenvalues --- 0.31576 0.33023 0.33908 0.34101 0.34511 Eigenvalues --- 0.34549 0.34570 0.34774 0.34887 0.34966 Eigenvalues --- 0.35352 0.35475 0.35498 0.35558 0.35626 Eigenvalues --- 0.35670 0.35713 0.35936 0.36055 0.36287 Eigenvalues --- 0.37154 0.39683 0.40050 0.41580 0.42435 Eigenvalues --- 0.42634 0.43472 0.44282 0.45112 0.45962 Eigenvalues --- 0.46480 0.46803 0.47179 0.47436 0.47608 Eigenvalues --- 0.47835 0.48049 0.49596 0.51165 0.52417 Eigenvalues --- 0.52850 0.53516 0.54427 0.56643 0.60799 Eigenvalues --- 0.61018 0.65855 1.27824 Eigenvalue 2 is 2.21D-06 Eigenvector: D14 D15 D13 D19 D90 1 -0.39746 -0.39736 -0.35210 0.28151 -0.26460 D89 D92 D91 D18 D8 1 -0.26354 -0.25497 -0.25391 0.20757 -0.19866 Use linear search instead of GDIIS. RFO step: Lambda=-1.22889799D+00 EMin=-1.22889798D+00 I= 1 Eig= -1.23D+00 Dot1= 1.26D-07 I= 1 Stepn= 1.25D-01 RXN= 1.25D-01 EDone=F Mixed 1 eigenvectors in step. Raw Step.Grad= 1.26D-07. RFO eigenvector is Hessian eigenvector with negative curvature. Taking step of 1.25D-01 in eigenvector direction(s). Step.Grad= 9.72D-09. Skip linear search -- no minimum in search direction. Maximum step size ( 0.050) exceeded in Quadratic search. -- Step size not scaled. Iteration 1 RMS(Cart)= 0.04537452 RMS(Int)= 0.00046879 Iteration 2 RMS(Cart)= 0.00084416 RMS(Int)= 0.00002685 Iteration 3 RMS(Cart)= 0.00000038 RMS(Int)= 0.00002685 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29779 0.00000 0.00000 -0.01747 -0.01748 3.28031 R2 3.24217 0.00000 0.00000 0.02082 0.02082 3.26300 R3 2.55464 0.00000 0.00000 -0.00236 -0.00236 2.55227 R4 2.53213 0.00000 0.00000 0.01380 0.01380 2.54593 R5 2.65871 -0.00000 0.00000 0.01297 0.01297 2.67168 R6 1.83934 -0.00000 0.00000 0.00428 0.00428 1.84362 R7 2.54915 -0.00000 0.00000 -0.00941 -0.00937 2.53978 R8 2.74124 -0.00000 0.00000 -0.00906 -0.00906 2.73218 R9 2.53557 -0.00000 0.00000 -0.01702 -0.01701 2.51856 R10 2.44885 -0.00000 0.00000 -0.01979 -0.01980 2.42905 R11 2.60878 -0.00000 0.00000 -0.01757 -0.01756 2.59122 R12 2.49833 -0.00000 0.00000 0.01564 0.01564 2.51397 R13 2.49887 0.00000 0.00000 -0.00491 -0.00494 2.49393 R14 2.56132 0.00000 0.00000 -0.01628 -0.01631 2.54500 R15 2.18818 -0.00000 0.00000 -0.01074 -0.01074 2.17744 R16 2.93982 0.00000 0.00000 0.00677 0.00677 2.94660 R17 2.92475 0.00000 0.00000 -0.00826 -0.00826 2.91649 R18 2.89469 -0.00000 0.00000 0.01169 0.01169 2.90638 R19 2.89268 -0.00000 0.00000 0.01373 0.01373 2.90641 R20 2.84854 -0.00000 0.00000 0.00388 0.00388 2.85242 R21 2.06949 0.00000 0.00000 0.00382 0.00382 2.07331 R22 2.06506 0.00000 0.00000 -0.00068 -0.00068 2.06437 R23 2.05967 -0.00000 0.00000 0.00021 0.00021 2.05987 R24 2.63332 -0.00000 0.00000 0.00323 0.00324 2.63656 R25 2.63704 -0.00000 0.00000 -0.01307 -0.01307 2.62397 R26 2.06065 -0.00000 0.00000 -0.00087 -0.00087 2.05978 R27 2.06429 -0.00000 0.00000 -0.00085 -0.00085 2.06344 R28 2.06364 0.00000 0.00000 -0.00417 -0.00417 2.05947 R29 2.61506 0.00000 0.00000 0.00398 0.00398 2.61905 R30 2.63055 0.00000 0.00000 0.00529 0.00528 2.63583 R31 2.04781 -0.00000 0.00000 -0.00068 -0.00068 2.04713 R32 2.58571 0.00000 0.00000 0.01431 0.01433 2.60004 R33 2.78745 0.00000 0.00000 0.01657 0.01657 2.80401 R34 2.62053 0.00000 0.00000 -0.00109 -0.00109 2.61945 R35 2.04592 0.00000 0.00000 0.00227 0.00227 2.04819 R36 2.61807 0.00000 0.00000 -0.00233 -0.00234 2.61573 R37 2.04693 0.00000 0.00000 0.00002 0.00002 2.04696 R38 2.04313 -0.00000 0.00000 -0.00153 -0.00153 2.04160 R39 2.04066 -0.00000 0.00000 0.00191 0.00191 2.04257 R40 2.64784 0.00000 0.00000 0.00728 0.00728 2.65512 R41 2.64696 0.00000 0.00000 0.01549 0.01549 2.66245 R42 2.04176 0.00000 0.00000 0.00028 0.00028 2.04203 R43 2.61873 0.00000 0.00000 -0.01804 -0.01804 2.60068 R44 2.04957 -0.00000 0.00000 0.00474 0.00474 2.05431 R45 2.62070 -0.00000 0.00000 -0.00438 -0.00437 2.61632 R46 2.04771 0.00000 0.00000 -0.00283 -0.00283 2.04488 R47 2.64579 0.00000 0.00000 0.01075 0.01075 2.65655 R48 2.04869 -0.00000 0.00000 0.00428 0.00428 2.05296 R49 2.64388 -0.00000 0.00000 -0.00646 -0.00645 2.63743 R50 2.04886 -0.00000 0.00000 0.00554 0.00554 2.05440 R51 2.71763 -0.00000 0.00000 -0.00453 -0.00453 2.71310 A1 1.56070 -0.00000 0.00000 0.00269 0.00267 1.56337 A2 1.87626 0.00000 0.00000 -0.00486 -0.00486 1.87141 A3 2.09755 0.00000 0.00000 -0.00334 -0.00336 2.09419 A4 1.91305 0.00000 0.00000 0.01442 0.01446 1.92750 A5 2.26402 -0.00000 0.00000 -0.01034 -0.01036 2.25366 A6 1.95065 0.00000 0.00000 0.00768 0.00767 1.95833 A7 1.79294 0.00000 0.00000 -0.02351 -0.02346 1.76948 A8 1.79177 -0.00000 0.00000 -0.01092 -0.01102 1.78075 A9 1.87158 0.00000 0.00000 0.00482 0.00479 1.87637 A10 1.90138 0.00000 0.00000 0.00950 0.00943 1.91081 A11 1.92961 -0.00000 0.00000 -0.00571 -0.00570 1.92391 A12 1.92125 -0.00000 0.00000 0.00231 0.00229 1.92354 A13 1.91053 0.00000 0.00000 0.00621 0.00621 1.91674 A14 1.92867 -0.00000 0.00000 -0.01644 -0.01643 1.91224 A15 1.94042 0.00000 0.00000 0.00151 0.00152 1.94194 A16 1.94841 -0.00000 0.00000 0.00491 0.00491 1.95332 A17 1.85779 -0.00000 0.00000 -0.00294 -0.00294 1.85485 A18 1.92060 -0.00000 0.00000 -0.00469 -0.00470 1.91590 A19 1.91218 -0.00000 0.00000 -0.00017 -0.00017 1.91201 A20 1.88230 0.00000 0.00000 0.00142 0.00142 1.88372 A21 1.92779 -0.00000 0.00000 -0.01584 -0.01587 1.91191 A22 1.89952 0.00000 0.00000 0.00470 0.00477 1.90429 A23 1.87792 0.00000 0.00000 0.00443 0.00427 1.88219 A24 1.89321 0.00000 0.00000 0.01767 0.01773 1.91094 A25 1.95321 -0.00000 0.00000 -0.00938 -0.00942 1.94379 A26 1.91160 -0.00000 0.00000 -0.00143 -0.00141 1.91019 A27 2.13273 0.00000 0.00000 -0.01438 -0.01438 2.11835 A28 2.11511 -0.00000 0.00000 0.00182 0.00182 2.11693 A29 2.03535 0.00000 0.00000 0.01256 0.01257 2.04791 A30 1.91670 0.00000 0.00000 -0.00612 -0.00612 1.91058 A31 1.92914 -0.00000 0.00000 -0.00080 -0.00080 1.92834 A32 1.91892 -0.00000 0.00000 0.00532 0.00533 1.92424 A33 1.90342 0.00000 0.00000 0.00210 0.00209 1.90551 A34 1.89931 -0.00000 0.00000 0.00064 0.00065 1.89996 A35 1.89591 0.00000 0.00000 -0.00108 -0.00108 1.89483 A36 1.98871 0.00000 0.00000 0.00426 0.00423 1.99294 A37 2.11410 0.00000 0.00000 0.00551 0.00552 2.11962 A38 2.18037 -0.00000 0.00000 -0.00978 -0.00977 2.17060 A39 2.07456 0.00000 0.00000 0.00747 0.00746 2.08202 A40 2.04856 -0.00000 0.00000 0.00355 0.00354 2.05211 A41 2.16003 0.00000 0.00000 -0.01101 -0.01099 2.14904 A42 2.12733 0.00000 0.00000 -0.00279 -0.00280 2.12453 A43 2.06255 -0.00000 0.00000 -0.00914 -0.00914 2.05341 A44 2.09328 -0.00000 0.00000 0.01195 0.01195 2.10523 A45 2.00332 -0.00000 0.00000 0.00395 0.00397 2.00729 A46 2.07576 -0.00000 0.00000 -0.00368 -0.00369 2.07207 A47 2.20407 0.00000 0.00000 -0.00024 -0.00025 2.20382 A48 2.04232 -0.00000 0.00000 -0.00063 -0.00062 2.04170 A49 2.11491 0.00000 0.00000 -0.01057 -0.01057 2.10434 A50 2.12595 0.00000 0.00000 0.01119 0.01119 2.13714 A51 2.06721 -0.00000 0.00000 -0.00520 -0.00522 2.06199 A52 2.12494 0.00000 0.00000 0.00185 0.00185 2.12679 A53 2.09104 -0.00000 0.00000 0.00336 0.00337 2.09440 A54 1.92546 -0.00000 0.00000 0.00397 0.00390 1.92937 A55 2.13947 0.00000 0.00000 0.01464 0.01461 2.15408 A56 2.21823 -0.00000 0.00000 -0.01851 -0.01854 2.19970 A57 1.92136 -0.00000 0.00000 -0.01864 -0.01863 1.90273 A58 2.11011 0.00000 0.00000 0.01795 0.01793 2.12804 A59 2.25167 0.00000 0.00000 0.00077 0.00075 2.25241 A60 2.06680 0.00000 0.00000 -0.00366 -0.00366 2.06315 A61 2.08225 -0.00000 0.00000 -0.00342 -0.00341 2.07884 A62 2.13413 -0.00000 0.00000 0.00708 0.00707 2.14120 A63 2.11840 0.00000 0.00000 -0.00272 -0.00272 2.11568 A64 2.08476 -0.00000 0.00000 0.00238 0.00238 2.08714 A65 2.08003 -0.00000 0.00000 0.00034 0.00033 2.08036 A66 2.00136 -0.00000 0.00000 0.01629 0.01624 2.01760 A67 2.12466 0.00000 0.00000 -0.00589 -0.00590 2.11876 A68 2.15715 0.00000 0.00000 -0.01034 -0.01035 2.14680 A69 2.10624 -0.00000 0.00000 -0.00095 -0.00097 2.10527 A70 2.09957 0.00000 0.00000 -0.00125 -0.00124 2.09833 A71 2.07730 0.00000 0.00000 0.00220 0.00220 2.07950 A72 2.10530 0.00000 0.00000 -0.00745 -0.00745 2.09785 A73 2.07632 -0.00000 0.00000 0.00563 0.00563 2.08195 A74 2.10155 0.00000 0.00000 0.00183 0.00183 2.10338 A75 2.08706 0.00000 0.00000 0.00466 0.00465 2.09171 A76 2.10303 -0.00000 0.00000 -0.00519 -0.00519 2.09784 A77 2.09307 -0.00000 0.00000 0.00053 0.00053 2.09360 A78 2.08775 -0.00000 0.00000 0.00710 0.00712 2.09486 A79 2.10330 -0.00000 0.00000 -0.00886 -0.00887 2.09442 A80 2.09214 0.00000 0.00000 0.00176 0.00175 2.09390 A81 2.09996 0.00000 0.00000 -0.00370 -0.00369 2.09627 A82 2.09098 0.00000 0.00000 0.00891 0.00890 2.09988 A83 2.09224 -0.00000 0.00000 -0.00521 -0.00522 2.08702 A84 3.14138 0.00000 0.00000 0.00253 0.00253 3.14391 A85 3.14152 0.00000 0.00000 0.01437 0.01437 3.15588 D1 0.00627 0.00000 0.00000 0.00663 0.00667 0.01294 D2 -3.13701 0.00000 0.00000 0.00194 0.00193 -3.13508 D3 -0.00629 -0.00000 0.00000 -0.00619 -0.00616 -0.01245 D4 3.12631 0.00000 0.00000 0.00091 0.00098 3.12728 D5 -2.89544 0.00000 0.00000 0.00103 0.00100 -2.89444 D6 -0.81657 0.00000 0.00000 0.01169 0.01173 -0.80484 D7 1.30604 -0.00000 0.00000 -0.00616 -0.00616 1.29988 D8 3.02886 -0.00000 0.00000 0.00158 0.00158 3.03044 D9 0.01436 -0.00000 0.00000 -0.00320 -0.00324 0.01112 D10 -1.02058 -0.00000 0.00000 -0.01906 -0.01905 -1.03963 D11 1.05604 -0.00000 0.00000 -0.00401 -0.00401 1.05204 D12 3.12598 -0.00000 0.00000 -0.00067 -0.00064 3.12534 D13 1.96516 -0.00000 0.00000 -0.01103 -0.01105 1.95411 D14 -2.24141 -0.00000 0.00000 0.00401 0.00399 -2.23741 D15 -0.17147 -0.00000 0.00000 0.00736 0.00736 -0.16410 D16 -0.02023 0.00000 0.00000 0.01161 0.01167 -0.00856 D17 3.12802 -0.00000 0.00000 -0.00439 -0.00447 3.12355 D18 -3.01889 0.00000 0.00000 0.00528 0.00533 -3.01356 D19 0.12936 0.00000 0.00000 -0.01073 -0.01081 0.11855 D20 -0.00433 0.00000 0.00000 -0.00496 -0.00499 -0.00932 D21 3.13903 0.00000 0.00000 -0.00008 -0.00011 3.13892 D22 -0.00073 -0.00000 0.00000 -0.00011 -0.00015 -0.00088 D23 -3.13471 -0.00000 0.00000 -0.00547 -0.00549 -3.14020 D24 -0.00427 -0.00000 0.00000 -0.00635 -0.00637 -0.01064 D25 3.13202 0.00000 0.00000 0.00509 0.00508 3.13710 D26 0.01625 -0.00000 0.00000 -0.01461 -0.01451 0.00174 D27 -3.13238 0.00000 0.00000 0.00247 0.00231 -3.13007 D28 -0.00734 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0.00128 -3.14147 D101 -3.13319 -0.00000 0.00000 -0.00322 -0.00322 -3.13641 D102 0.02183 -0.00000 0.00000 -0.00286 -0.00286 0.01897 D103 0.00828 -0.00000 0.00000 0.00042 0.00041 0.00869 D104 -3.11989 -0.00000 0.00000 0.00077 0.00077 -3.11912 D105 3.13486 0.00000 0.00000 0.00556 0.00556 3.14043 D106 -0.00403 0.00000 0.00000 0.00116 0.00116 -0.00287 D107 -0.00660 0.00000 0.00000 0.00200 0.00200 -0.00461 D108 3.13769 -0.00000 0.00000 -0.00240 -0.00240 3.13528 D109 -0.00445 -0.00000 0.00000 -0.00189 -0.00189 -0.00634 D110 -3.13934 0.00000 0.00000 -0.00055 -0.00055 -3.13989 D111 3.12389 -0.00000 0.00000 -0.00227 -0.00227 3.12161 D112 -0.01100 -0.00000 0.00000 -0.00093 -0.00093 -0.01194 D113 0.00115 -0.00000 0.00000 -0.00288 -0.00287 -0.00173 D114 -3.13882 -0.00000 0.00000 -0.00304 -0.00303 3.14133 D115 3.14000 0.00000 0.00000 0.00159 0.00159 3.14159 D116 0.00003 0.00000 0.00000 0.00143 0.00143 0.00146 D117 -0.00112 0.00000 0.00000 0.00100 0.00101 -0.00011 D118 -3.13950 0.00000 0.00000 0.00184 0.00185 -3.13765 D119 3.13381 -0.00000 0.00000 -0.00035 -0.00035 3.13346 D120 -0.00457 0.00000 0.00000 0.00048 0.00049 -0.00408 D121 0.00277 0.00000 0.00000 0.00137 0.00138 0.00414 D122 3.14114 -0.00000 0.00000 0.00056 0.00057 -3.14147 D123 -3.14044 0.00000 0.00000 0.00152 0.00153 -3.13891 D124 -0.00206 -0.00000 0.00000 0.00072 0.00072 -0.00134 Item Value Threshold Converged? Maximum Force 0.000001 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.185931 0.000006 NO RMS Displacement 0.045509 0.000004 NO Predicted change in Energy=-9.600753D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.759385 -1.539013 2.635143 2 9 0 -3.545070 -0.921660 1.737865 3 9 0 -6.920789 -0.955912 -1.511406 4 8 0 -0.763350 0.341624 -1.204985 5 7 0 -2.244845 1.986650 0.785970 6 7 0 1.574242 -1.031636 0.274542 7 7 0 -2.011450 2.734934 -0.305779 8 7 0 -3.915949 3.385642 0.734085 9 7 0 8.679576 0.708570 -1.798301 10 6 0 -1.493269 -0.160396 -0.103170 11 6 0 -0.850693 -1.521420 0.304310 12 6 0 -1.409932 0.840603 1.068565 13 6 0 -2.965340 -0.374827 -0.493605 14 6 0 -0.745982 -2.471730 -0.900435 15 6 0 0.510943 -1.336987 0.929069 16 6 0 -3.920272 -0.750215 0.451800 17 6 0 -3.397035 -0.201700 -1.801934 18 6 0 2.671469 -0.923559 1.089798 19 6 0 -5.255695 -0.951938 0.140703 20 6 0 -4.729604 -0.394332 -2.166191 21 6 0 -3.370414 2.375238 1.384595 22 6 0 2.429903 -1.156457 2.424135 23 6 0 -5.628527 -0.765708 -1.181313 24 6 0 3.979309 -0.573580 0.482516 25 6 0 -3.049258 3.566872 -0.280686 26 6 0 5.170920 -0.654927 1.222482 27 6 0 4.032346 -0.155501 -0.861888 28 6 0 6.376573 -0.321504 0.648707 29 6 0 5.245626 0.175433 -1.440914 30 6 0 6.421034 0.097575 -0.692421 31 6 0 7.673882 0.443169 -1.302498 32 1 0 -1.513016 -1.959769 1.061222 33 1 0 -0.376478 1.172657 1.191426 34 1 0 -1.760404 0.393330 1.998780 35 1 0 -0.076876 -2.041363 -1.645520 36 1 0 -1.728792 -2.629389 -1.349351 37 1 0 -0.349174 -3.436881 -0.586201 38 1 0 -1.011368 1.278984 -1.312873 39 1 0 -2.658678 0.084061 -2.541323 40 1 0 -5.963273 -1.240426 0.909369 41 1 0 -5.068497 -0.260633 -3.186291 42 1 0 -3.764736 1.904522 2.273488 43 1 0 3.118127 -1.122349 3.256894 44 1 0 -3.177955 4.329284 -1.035572 45 1 0 5.151960 -0.995489 2.254678 46 1 0 3.116205 -0.097974 -1.434887 47 1 0 7.293938 -0.388465 1.226793 48 1 0 5.282883 0.497409 -2.478615 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.440109 0.000000 3 F 8.747510 4.685553 0.000000 4 O 4.538954 4.241960 6.300123 0.000000 5 N 4.987498 3.324899 5.983399 2.977388 0.000000 6 N 2.548305 5.325483 8.681065 3.088556 4.894592 7 N 5.881595 4.460847 6.259193 2.845040 1.343993 8 N 7.051595 4.438240 5.737629 4.792172 2.180014 9 N 9.350748 12.829813 15.691533 9.468660 11.298448 10 C 3.804391 2.859864 5.663386 1.413790 2.442384 11 C 2.832921 3.110380 6.361029 2.399278 3.805550 12 C 3.580876 2.848219 6.344546 2.415797 1.445809 13 C 5.001796 2.369509 4.125428 2.422421 2.780827 14 C 3.954289 4.147076 6.387427 2.829843 4.996769 15 C 1.735865 4.156668 7.831460 2.999291 4.319885 16 C 5.223828 1.350605 3.591600 3.728700 3.226322 17 C 6.225101 3.615305 3.615257 2.754605 3.579618 18 C 2.534352 6.250228 9.938748 4.320266 5.721168 19 C 6.538201 2.340530 2.345638 4.864703 4.256393 20 C 7.381877 4.113739 2.354868 4.146893 4.534133 21 C 5.825845 3.320367 5.664675 4.199797 1.332764 22 C 1.726703 6.018837 10.147124 5.060793 5.866513 23 C 7.481227 3.589808 1.347249 4.989659 4.784870 24 C 3.991713 7.636318 11.087562 5.116451 6.736984 25 C 7.005561 4.946443 6.079391 4.059794 2.069285 26 C 4.715809 8.735288 12.400571 6.488549 7.884291 27 C 4.985539 8.047544 11.001532 4.833586 6.834279 28 C 6.081205 9.999273 13.486601 7.406377 8.926100 29 C 6.299200 9.411939 12.219106 6.015902 8.021637 30 C 6.767966 10.308655 13.408385 7.206778 8.991757 31 C 8.200264 11.703481 14.663066 8.438407 10.253057 32 H 2.796081 2.380076 6.072079 3.315736 4.023128 33 H 3.275310 3.837282 7.393518 2.565750 2.077925 34 H 3.238556 2.232109 6.385251 3.355726 2.060159 35 H 4.390417 4.972867 6.930753 2.518719 5.180456 36 H 4.822461 3.968137 5.457437 3.127274 5.112115 37 H 3.899726 4.684163 7.085008 3.851174 5.906870 38 H 5.163671 4.535360 6.321031 0.975600 2.535232 39 H 6.411967 4.484263 4.506425 2.333325 3.855124 40 H 6.947055 2.575989 2.618766 5.832030 4.925034 41 H 8.335919 5.196643 2.592227 4.777298 5.366763 42 H 5.697052 2.884866 5.698086 4.852910 2.128267 43 H 2.474641 6.837099 11.115045 6.092409 6.673291 44 H 7.963272 5.949718 6.493730 4.664809 3.110731 45 H 4.442396 8.712685 12.646589 6.981979 8.109437 46 H 4.918978 7.424110 10.073885 3.911145 6.165932 47 H 6.782890 10.864143 14.487173 8.447867 9.839912 48 H 7.124574 9.885607 12.327905 6.180885 8.339187 6 7 8 9 10 6 N 0.000000 7 N 5.232686 0.000000 8 N 7.061566 2.265360 0.000000 9 N 7.603339 10.983251 13.123527 0.000000 10 C 3.211129 2.948304 4.375472 10.349655 0.000000 11 C 2.474083 4.453775 5.801703 10.010987 1.559272 12 C 3.611238 2.416430 3.587370 10.489734 1.543342 13 C 4.650726 3.258190 4.068416 11.767754 1.537989 14 C 2.972858 5.391138 6.857780 9.988074 2.556626 15 C 1.285399 4.946499 6.476003 8.851521 2.542981 16 C 5.504571 4.045218 4.145481 12.882049 2.558558 17 C 5.451068 3.575212 4.423763 12.110869 2.551829 18 C 1.371214 6.104255 7.879709 6.863113 4.398935 19 C 6.831713 4.931277 4.578386 14.167173 3.852513 20 C 6.789832 4.543325 4.833408 13.459489 3.845081 21 C 6.106442 2.198529 1.319730 12.574215 3.488059 22 C 2.316999 6.505456 7.984784 7.769537 4.771864 23 C 7.353239 5.109237 4.882149 14.397083 4.316150 24 C 2.457115 6.888894 8.835940 5.379456 5.519317 25 C 6.544563 1.330337 1.346759 12.167111 4.042912 26 C 3.738528 8.087841 9.956702 4.826482 6.812733 27 C 2.846289 6.722450 8.846594 4.818738 5.577464 28 C 4.868950 8.978407 10.940121 3.514645 7.907319 29 C 4.228341 7.778478 9.948393 3.493419 6.878593 30 C 5.069667 8.843751 10.940728 2.587914 7.940401 31 C 6.470527 10.002564 12.129716 1.152249 9.264953 32 H 3.318352 4.915014 5.869797 10.917227 2.143348 33 H 3.083000 2.712096 4.199324 9.548087 2.168001 34 H 4.015394 3.295015 3.898686 11.113523 2.190015 35 H 2.726239 5.324518 7.060693 9.179375 2.814792 36 H 4.012465 5.472193 6.730896 10.939728 2.775674 37 H 3.197751 6.397898 7.811009 10.008610 3.503945 38 H 3.813690 2.033271 4.130937 9.719846 1.940986 39 H 5.204948 3.527561 4.817620 11.379723 2.713398 40 H 7.567082 5.735589 5.061893 15.018092 4.708783 41 H 7.529793 5.159100 5.476590 13.851909 4.722069 42 H 6.412604 3.227416 2.141574 13.148029 3.882260 43 H 3.359499 7.340560 8.727244 7.735436 5.786222 44 H 7.282804 2.106012 2.137004 12.421448 4.885158 45 H 4.089292 8.472687 10.184963 5.636891 7.100415 46 H 2.484255 5.965995 8.141942 5.633265 4.798398 47 H 5.833984 9.934517 11.838421 3.503523 8.890210 48 H 4.865374 7.933159 10.162767 3.470582 7.210526 11 12 13 14 15 11 C 0.000000 12 C 2.544795 0.000000 13 C 2.534378 2.517328 0.000000 14 C 1.538007 3.910158 3.080269 0.000000 15 C 1.509434 2.907080 3.877408 2.492907 0.000000 16 C 3.168411 3.035277 1.395207 3.855939 4.495304 17 C 3.558340 3.643451 1.388545 3.604693 4.900974 18 C 3.657875 4.446408 5.880636 4.246979 2.205590 19 C 4.444673 4.343273 2.445635 4.871472 5.833000 20 C 4.734940 4.796763 2.431163 4.667650 6.158942 21 C 4.764447 2.509676 3.354785 5.966750 5.390088 22 C 3.922902 4.535433 6.183267 4.782150 2.439307 23 C 5.060225 5.043683 2.778183 5.179638 6.517144 24 C 4.925351 5.602435 7.015730 5.276733 3.579353 25 C 5.573744 3.455490 3.948338 6.492602 6.179513 26 C 6.152534 6.750401 8.319984 6.543492 4.718759 27 C 5.202867 5.859800 7.010802 5.310257 4.123556 28 C 7.334288 7.883935 9.411645 7.599613 5.959482 29 C 6.564314 7.143975 8.283727 6.572591 5.506492 30 C 7.516158 8.060842 9.400356 7.616477 6.294154 31 C 8.894371 9.396572 10.701237 8.919216 7.710807 32 H 1.097150 2.802278 2.653068 2.167613 2.121729 33 H 2.875744 1.092420 3.454887 4.218290 2.674820 34 H 2.713867 1.090039 2.872964 4.200366 3.049147 35 H 2.161243 4.177202 3.528098 1.089986 2.733163 36 H 2.175603 4.241324 2.710056 1.091923 3.446434 37 H 2.171065 4.707475 4.028532 1.089824 2.728626 38 H 3.237802 2.454033 2.687805 3.782643 3.766569 39 H 3.734167 3.893971 2.120794 3.589287 4.910142 40 H 5.155922 5.008886 3.421287 5.657882 6.474966 41 H 5.618162 5.718533 3.418606 5.366396 7.016044 42 H 4.909825 2.851117 3.673047 6.191788 5.531390 43 H 4.962715 5.398637 7.185652 5.834000 3.501750 44 H 6.437559 4.441193 4.740000 7.224025 7.040910 45 H 6.333433 6.916395 8.592370 6.849799 4.838688 46 H 4.559308 5.256816 6.160183 4.564740 3.729723 47 H 8.274634 8.791643 10.402535 8.573529 6.855462 48 H 7.031436 7.582482 8.528437 6.903162 6.143999 16 17 18 19 20 16 C 0.000000 17 C 2.377805 0.000000 18 C 6.624812 6.760912 0.000000 19 C 1.385939 2.791292 7.983828 0.000000 20 C 2.763249 1.394823 8.102927 2.430937 0.000000 21 C 3.307704 4.098205 6.890088 4.021399 4.703828 22 C 6.661821 7.261158 1.375882 8.020243 8.538763 23 C 2.363352 2.383869 8.606555 1.386151 1.384184 24 C 7.901615 7.730942 1.483820 9.249070 9.104557 25 C 4.464576 4.078882 7.400602 5.046343 4.697854 26 C 9.124297 9.097382 2.517345 10.486790 10.467636 27 C 8.082301 7.488760 2.500195 9.375884 8.861717 28 C 10.307647 10.076875 3.779528 11.660410 11.457580 29 C 9.404939 8.658415 3.773403 10.679429 10.017778 30 C 10.438898 9.885093 4.275308 11.753364 11.258361 31 C 11.786693 11.100924 5.710969 13.084461 12.461696 32 H 2.762118 3.852012 4.310970 3.983807 4.818010 33 H 4.099141 4.469097 3.700598 5.424452 5.716533 34 H 2.892382 4.180676 4.711894 4.180820 5.175282 35 H 4.564812 3.798985 4.035449 5.585482 4.963033 36 H 3.402650 2.980192 5.312400 4.180090 3.829828 37 H 4.587850 4.608021 4.272007 5.547727 5.562521 38 H 3.961495 2.850090 4.918059 5.010410 4.165743 39 H 3.353568 1.083295 6.527694 3.874410 2.158314 40 H 2.150240 3.875009 8.642437 1.083855 3.420071 41 H 3.846272 2.171106 8.867439 3.403209 1.083203 42 H 3.223410 4.602221 7.129088 3.864078 5.091802 43 H 7.585915 8.299800 2.221560 8.936475 9.566961 44 H 5.344588 4.600557 8.144035 5.795855 5.098869 45 H 9.252887 9.495868 2.741342 10.620266 10.842084 46 H 7.314166 6.524399 2.693217 8.561568 7.885389 47 H 11.246776 11.113279 4.655353 12.609138 12.493116 48 H 9.738683 8.734279 4.644588 10.955503 10.056973 21 22 23 24 25 21 C 0.000000 22 C 6.870021 0.000000 23 C 4.642036 8.836868 0.000000 24 C 7.970427 2.551527 9.752731 0.000000 25 C 2.072751 7.723154 5.122012 8.193081 0.000000 26 C 9.064357 3.034580 11.064292 1.405028 9.362395 27 C 8.139545 3.790472 9.685394 1.408909 8.021407 28 C 10.139907 4.407437 12.151902 2.416203 10.238630 29 C 9.330530 4.963953 10.917891 2.421603 9.036210 30 C 10.265194 5.216766 12.090335 2.791585 10.094156 31 C 11.529521 6.629172 13.357776 4.227283 11.215497 32 H 4.727238 4.248465 4.836546 5.694037 5.891054 33 H 3.232208 3.849691 6.080392 4.746028 3.878548 34 H 2.626274 4.487922 5.139916 6.014838 4.114423 35 H 6.287715 4.860976 5.715210 4.809944 6.492313 36 H 5.934280 5.805468 4.325446 6.337547 6.424899 37 H 6.840516 4.688893 5.946503 5.298718 7.512413 38 H 3.747427 5.633733 5.051359 5.618031 3.233085 39 H 4.600966 7.217223 3.375165 7.323863 4.170492 40 H 4.474571 8.529183 2.169877 9.974058 5.746115 41 H 5.542950 9.407729 2.142118 9.768361 5.212452 42 H 1.080367 6.911283 4.747578 8.325791 3.130354 43 H 7.605248 1.080881 9.814726 2.956341 8.517037 44 H 3.116496 8.573856 5.655571 8.807332 1.080596 45 H 9.205960 2.732072 11.317143 2.166489 9.721275 46 H 7.492829 4.059981 8.773854 2.155826 7.264724 47 H 11.017775 5.067768 13.150338 3.402202 11.175817 48 H 9.660755 5.908614 11.060620 3.408022 9.147517 26 27 28 29 30 26 C 0.000000 27 C 2.427009 0.000000 28 C 1.376223 2.793717 0.000000 29 C 2.790835 1.384499 2.427449 0.000000 30 C 2.407467 2.408027 1.405784 1.395668 0.000000 31 C 3.721043 3.716629 2.464739 2.446890 1.435709 32 H 6.812020 6.140422 8.068439 7.516583 8.381950 33 H 5.840775 5.041610 6.937634 6.287426 7.135184 34 H 7.052995 6.483872 8.279136 7.807908 8.617770 35 H 6.138974 4.588710 7.061756 5.769321 6.906973 36 H 7.623572 6.288756 8.661149 7.517839 8.619022 37 H 6.440655 5.480983 7.514402 6.714248 7.638021 38 H 6.956201 5.263097 7.809676 6.354856 7.551244 39 H 8.718654 6.902731 9.590440 7.981056 9.266055 40 H 11.153973 10.209154 12.376759 11.539840 12.558943 41 H 11.155196 9.393575 12.070648 10.469843 11.762526 42 H 9.354215 8.652673 10.509103 9.898138 10.761579 43 H 2.927674 4.328389 4.249878 5.317884 5.290982 44 H 9.982228 8.493050 10.758979 9.400824 10.495985 45 H 1.087092 3.416445 2.129102 3.877787 3.389798 46 H 3.404947 1.082105 3.875736 2.146909 3.392843 47 H 2.139679 3.880056 1.086381 3.410312 2.163696 48 H 3.877955 2.145679 3.412758 1.087142 2.155398 31 32 33 34 35 31 C 0.000000 32 H 9.785724 0.000000 33 H 8.459321 3.334781 0.000000 34 H 9.995333 2.545053 1.781691 0.000000 35 H 8.146460 3.065226 4.297435 4.694989 0.000000 36 H 9.892072 2.511137 4.768632 4.510855 1.778291 37 H 8.940766 2.500079 4.940500 4.831586 1.773068 38 H 8.725381 4.046912 2.585712 3.508915 3.465348 39 H 10.412754 4.297454 4.508535 4.638435 3.462021 40 H 13.917574 4.510576 6.092192 4.638975 6.466733 41 H 12.900087 5.793951 6.575239 6.185152 5.519172 42 H 12.073327 4.633851 3.631360 2.525175 6.673001 43 H 6.632783 5.193240 4.663205 5.261198 5.923368 44 H 11.529766 6.835258 4.772011 5.168024 7.111531 45 H 4.591659 6.839304 6.032825 7.055145 6.606521 46 H 4.591599 5.579116 4.550919 5.984377 3.743914 47 H 2.689477 8.947561 7.827748 9.120761 8.081531 48 H 2.665159 8.046888 6.778903 8.346603 5.988858 36 37 38 39 40 36 H 0.000000 37 H 1.771380 0.000000 38 H 3.973840 4.817254 0.000000 39 H 3.106171 4.642557 2.377090 0.000000 40 H 4.996185 6.211220 5.983908 4.958013 0.000000 41 H 4.487648 6.254680 4.726564 2.518338 4.305235 42 H 6.150316 6.955176 4.564462 5.264964 4.072479 43 H 6.854289 5.669975 6.610742 8.273223 9.380653 44 H 7.114891 8.277515 3.751710 4.534187 6.523992 45 H 7.937468 6.655333 7.475778 9.228928 11.199029 46 H 5.467118 4.886453 4.352903 5.882738 9.446569 47 H 9.647171 8.425968 8.843551 10.652536 13.288350 48 H 7.759876 7.126003 6.448830 7.952558 11.873269 41 42 43 44 45 41 H 0.000000 42 H 6.016384 0.000000 43 H 10.453612 7.583063 0.000000 44 H 5.409906 4.144111 9.369430 0.000000 45 H 11.601805 9.376453 2.270904 10.419521 0.000000 46 H 8.371572 8.069039 4.802308 7.705616 4.308448 47 H 13.127126 11.342293 4.700775 11.706237 2.452162 48 H 10.403196 10.316096 6.340808 9.399543 4.964871 46 47 48 46 H 0.000000 47 H 4.962094 0.000000 48 H 2.477567 4.308034 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2921541 0.0617220 0.0599038 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3112.0571325042 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : TetraHydroFuran, Eps= 7.425700 Eps(inf)= 1.974025 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.75D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-44069.chk" B after Tr= -0.000824 -0.003044 -0.002372 Rot= 0.999999 0.001068 -0.000269 0.000401 Ang= 0.13 deg. ExpMin= 1.17D-01 ExpMax= 2.19D+04 ExpMxC= 3.30D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 1009 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 1009 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40715568. Iteration 1 A*A^-1 deviation from unit magnitude is 4.22D-15 for 1634. Iteration 1 A*A^-1 deviation from orthogonality is 1.98D-15 for 2809 2629. Iteration 1 A^-1*A deviation from unit magnitude is 4.22D-15 for 1634. Iteration 1 A^-1*A deviation from orthogonality is 3.33D-15 for 3653 241. Error on total polarization charges = 0.00945 SCF Done: E(RM062X) = -1794.87817890 A.U. after 11 cycles NFock= 11 Conv=0.82D-08 -V/T= 2.0069 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.005290469 0.001078079 0.005647465 2 9 -0.000497058 -0.000296406 0.000012640 3 9 0.005080063 0.000742600 0.001360620 4 8 -0.001853453 -0.000317954 0.004321452 5 7 0.008243016 -0.005098579 0.004815442 6 7 0.006893837 0.003361277 -0.010233428 7 7 -0.010610419 0.008111300 0.002120909 8 7 0.000406951 0.002169714 0.000717263 9 7 0.012671763 0.003876683 -0.006140655 10 6 0.000815315 -0.001830933 -0.005042054 11 6 -0.001535304 -0.001960681 -0.001733574 12 6 0.001779328 -0.001790155 0.001051386 13 6 0.005999448 -0.002666291 0.007977985 14 6 -0.001046872 0.003990313 0.002161571 15 6 -0.012384146 -0.002287587 0.001303067 16 6 -0.003553837 -0.000527829 -0.004809400 17 6 -0.002940183 0.000110759 -0.003455648 18 6 0.009740012 0.001039091 0.006584098 19 6 0.002829412 0.000023906 0.003364004 20 6 0.002290871 0.000494633 0.000574875 21 6 -0.007204355 -0.002273145 0.006323294 22 6 -0.004059471 -0.000282658 -0.007990449 23 6 -0.006689394 -0.000966350 -0.002045458 24 6 -0.002815173 0.000529978 -0.002301904 25 6 0.005371100 0.004087220 -0.012992450 26 6 -0.009678969 -0.001884413 0.002135770 27 6 -0.000849926 -0.003495039 0.009992030 28 6 0.009566683 0.002797360 -0.005283812 29 6 -0.000574582 0.001630308 -0.005003687 30 6 -0.000602546 -0.001133662 0.005057366 31 6 -0.010843153 -0.004168646 0.006213923 32 1 0.000822438 0.000376870 -0.001005432 33 1 0.000408536 -0.000185133 -0.000816051 34 1 0.000478663 0.000733603 0.000013519 35 1 0.000065639 -0.000015897 -0.000427888 36 1 -0.000309968 0.000221007 -0.000163990 37 1 0.000639296 -0.000966850 0.000969295 38 1 0.000734415 -0.002030529 0.000194330 39 1 -0.000730215 -0.000070237 -0.001118695 40 1 -0.000401409 0.000226727 -0.001446461 41 1 -0.000095990 -0.000080407 0.000169545 42 1 0.001438284 -0.001523312 0.000690884 43 1 -0.001477000 -0.000329315 -0.000128218 44 1 0.000629563 0.000092903 -0.000427613 45 1 -0.000103445 0.000606650 -0.001643017 46 1 -0.001060792 -0.000020050 -0.000018353 47 1 -0.000822610 0.000328390 -0.001351830 48 1 0.000545170 -0.000427309 0.001807335 ------------------------------------------------------------------- Cartesian Forces: Max 0.012992450 RMS 0.004090217 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.014594296 RMS 0.002437690 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 -- RFO/linear search Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 67 63 ITU= 0 0 0 -1 0 0 -1 0 -1 -1 0 0 -1 0 -1 0 0 -1 -1 0 ITU= -1 0 0 -1 -1 0 0 -1 0 -1 -1 0 0 -1 0 0 -1 -1 -1 0 ITU= -1 0 0 -1 -1 0 -1 -1 0 0 0 0 0 -1 0 0 0 0 0 -1 ITU= 1 1 0 1 0 0 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00001 0.00243 0.00292 0.00479 0.00578 Eigenvalues --- 0.00839 0.00955 0.01293 0.01442 0.01490 Eigenvalues --- 0.01562 0.01827 0.01913 0.02088 0.02099 Eigenvalues --- 0.02147 0.02151 0.02173 0.02184 0.02199 Eigenvalues --- 0.02201 0.02204 0.02214 0.02233 0.02255 Eigenvalues --- 0.02269 0.02276 0.02281 0.02305 0.02478 Eigenvalues --- 0.02502 0.02597 0.02785 0.02891 0.03979 Eigenvalues --- 0.04823 0.05180 0.05362 0.05629 0.05649 Eigenvalues --- 0.05736 0.05838 0.06320 0.06728 0.06962 Eigenvalues --- 0.07411 0.08320 0.08438 0.09133 0.11983 Eigenvalues --- 0.13177 0.14627 0.15392 0.15932 0.15986 Eigenvalues --- 0.16001 0.16003 0.16004 0.16007 0.16009 Eigenvalues --- 0.16015 0.16047 0.16081 0.16219 0.17170 Eigenvalues --- 0.17423 0.18746 0.20529 0.21418 0.22012 Eigenvalues --- 0.22519 0.22690 0.23199 0.23820 0.24108 Eigenvalues --- 0.24186 0.24310 0.24878 0.24890 0.25058 Eigenvalues --- 0.25289 0.25364 0.25915 0.26644 0.27651 Eigenvalues --- 0.27984 0.28511 0.29580 0.30769 0.31476 Eigenvalues --- 0.32131 0.33784 0.33987 0.34081 0.34490 Eigenvalues --- 0.34577 0.34583 0.34725 0.34901 0.35232 Eigenvalues --- 0.35469 0.35474 0.35520 0.35537 0.35619 Eigenvalues --- 0.35676 0.35709 0.35915 0.36098 0.36331 Eigenvalues --- 0.36875 0.39320 0.40838 0.42171 0.42492 Eigenvalues --- 0.42742 0.43456 0.44125 0.45624 0.46072 Eigenvalues --- 0.46141 0.46700 0.47215 0.47448 0.47633 Eigenvalues --- 0.48034 0.48953 0.49400 0.50347 0.52441 Eigenvalues --- 0.53011 0.53034 0.54394 0.56541 0.60441 Eigenvalues --- 0.61793 0.66770 1.29351 RFO step: Lambda=-3.62987676D-03 EMin= 6.45419092D-06 Skip linear search -- no minimum in search direction. Maximum step size ( 0.050) exceeded in Quadratic search. -- Step size scaled by 0.486 Iteration 1 RMS(Cart)= 0.02002680 RMS(Int)= 0.00010016 Iteration 2 RMS(Cart)= 0.00017552 RMS(Int)= 0.00000564 Iteration 3 RMS(Cart)= 0.00000002 RMS(Int)= 0.00000564 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28031 0.00347 0.00000 0.00806 0.00805 3.28836 R2 3.26300 -0.00412 0.00000 -0.00997 -0.00996 3.25303 R3 2.55227 -0.00009 0.00000 0.00105 0.00105 2.55333 R4 2.54593 -0.00531 0.00000 -0.00666 -0.00666 2.53927 R5 2.67168 -0.00493 0.00000 -0.00622 -0.00622 2.66545 R6 1.84362 -0.00216 0.00000 -0.00206 -0.00206 1.84155 R7 2.53978 0.00704 0.00000 0.00455 0.00456 2.54434 R8 2.73218 0.00517 0.00000 0.00435 0.00435 2.73653 R9 2.51856 0.00571 0.00000 0.00816 0.00816 2.52672 R10 2.42905 0.01285 0.00000 0.00978 0.00978 2.43883 R11 2.59122 0.00566 0.00000 0.00835 0.00836 2.59958 R12 2.51397 -0.00503 0.00000 -0.00743 -0.00743 2.50655 R13 2.49393 0.00806 0.00000 0.00256 0.00255 2.49648 R14 2.54500 0.00587 0.00000 0.00773 0.00773 2.55273 R15 2.17744 0.01459 0.00000 0.00528 0.00528 2.18271 R16 2.94660 -0.00368 0.00000 -0.00339 -0.00339 2.94321 R17 2.91649 0.00398 0.00000 0.00399 0.00399 2.92049 R18 2.90638 -0.00096 0.00000 -0.00540 -0.00540 2.90098 R19 2.90641 -0.00403 0.00000 -0.00652 -0.00652 2.89989 R20 2.85242 -0.00091 0.00000 -0.00177 -0.00177 2.85065 R21 2.07331 -0.00134 0.00000 -0.00189 -0.00189 2.07142 R22 2.06437 0.00024 0.00000 0.00033 0.00033 2.06471 R23 2.05987 -0.00044 0.00000 -0.00013 -0.00013 2.05975 R24 2.63656 0.00021 0.00000 -0.00138 -0.00138 2.63518 R25 2.62397 0.00504 0.00000 0.00624 0.00624 2.63021 R26 2.05978 0.00032 0.00000 0.00042 0.00042 2.06020 R27 2.06344 0.00031 0.00000 0.00038 0.00038 2.06382 R28 2.05947 0.00137 0.00000 0.00199 0.00199 2.06146 R29 2.61905 -0.00174 0.00000 -0.00203 -0.00203 2.61702 R30 2.63583 -0.00166 0.00000 -0.00246 -0.00247 2.63337 R31 2.04713 0.00025 0.00000 0.00033 0.00033 2.04746 R32 2.60004 -0.00554 0.00000 -0.00686 -0.00686 2.59318 R33 2.80401 -0.00578 0.00000 -0.00790 -0.00790 2.79612 R34 2.61945 0.00015 0.00000 0.00063 0.00063 2.62007 R35 2.04819 -0.00082 0.00000 -0.00108 -0.00108 2.04711 R36 2.61573 -0.00025 0.00000 0.00102 0.00102 2.61675 R37 2.04696 -0.00014 0.00000 -0.00000 -0.00000 2.04695 R38 2.04160 0.00070 0.00000 0.00072 0.00072 2.04232 R39 2.04257 -0.00105 0.00000 -0.00095 -0.00095 2.04162 R40 2.65512 -0.00266 0.00000 -0.00344 -0.00344 2.65168 R41 2.66245 -0.00789 0.00000 -0.00749 -0.00749 2.65496 R42 2.04203 0.00029 0.00000 -0.00013 -0.00013 2.04190 R43 2.60068 0.00817 0.00000 0.00864 0.00864 2.60932 R44 2.05431 -0.00175 0.00000 -0.00233 -0.00233 2.05198 R45 2.61632 0.00320 0.00000 0.00215 0.00215 2.61847 R46 2.04488 0.00091 0.00000 0.00131 0.00131 2.04619 R47 2.65655 -0.00462 0.00000 -0.00509 -0.00509 2.65146 R48 2.05296 -0.00144 0.00000 -0.00206 -0.00206 2.05090 R49 2.63743 0.00226 0.00000 0.00306 0.00306 2.64049 R50 2.05440 -0.00183 0.00000 -0.00265 -0.00265 2.05175 R51 2.71310 0.00149 0.00000 0.00206 0.00206 2.71516 A1 1.56337 0.00021 0.00000 -0.00117 -0.00118 1.56219 A2 1.87141 0.00028 0.00000 0.00216 0.00216 1.87357 A3 2.09419 0.00326 0.00000 0.00173 0.00173 2.09592 A4 1.92750 -0.00531 0.00000 -0.00692 -0.00691 1.92059 A5 2.25366 0.00207 0.00000 0.00497 0.00497 2.25863 A6 1.95833 -0.00349 0.00000 -0.00375 -0.00375 1.95457 A7 1.76948 0.00946 0.00000 0.01120 0.01121 1.78069 A8 1.78075 0.00471 0.00000 0.00536 0.00534 1.78609 A9 1.87637 0.00004 0.00000 -0.00210 -0.00211 1.87426 A10 1.91081 -0.00142 0.00000 -0.00453 -0.00454 1.90627 A11 1.92391 0.00017 0.00000 0.00244 0.00244 1.92636 A12 1.92354 -0.00030 0.00000 -0.00091 -0.00092 1.92262 A13 1.91674 -0.00178 0.00000 -0.00297 -0.00297 1.91377 A14 1.91224 0.00322 0.00000 0.00784 0.00784 1.92008 A15 1.94194 -0.00036 0.00000 -0.00077 -0.00077 1.94117 A16 1.95332 -0.00108 0.00000 -0.00215 -0.00215 1.95117 A17 1.85485 0.00055 0.00000 0.00146 0.00146 1.85631 A18 1.91590 0.00109 0.00000 0.00220 0.00219 1.91810 A19 1.91201 -0.00023 0.00000 0.00006 0.00006 1.91208 A20 1.88372 0.00003 0.00000 -0.00083 -0.00083 1.88289 A21 1.91191 0.00641 0.00000 0.00765 0.00764 1.91956 A22 1.90429 -0.00173 0.00000 -0.00210 -0.00208 1.90220 A23 1.88219 -0.00222 0.00000 -0.00219 -0.00222 1.87997 A24 1.91094 -0.00263 0.00000 -0.00836 -0.00835 1.90259 A25 1.94379 -0.00074 0.00000 0.00430 0.00429 1.94808 A26 1.91019 0.00091 0.00000 0.00072 0.00073 1.91092 A27 2.11835 0.00474 0.00000 0.00688 0.00688 2.12523 A28 2.11693 -0.00160 0.00000 -0.00091 -0.00092 2.11601 A29 2.04791 -0.00313 0.00000 -0.00597 -0.00596 2.04195 A30 1.91058 0.00054 0.00000 0.00276 0.00277 1.91335 A31 1.92834 -0.00013 0.00000 0.00035 0.00035 1.92869 A32 1.92424 -0.00094 0.00000 -0.00257 -0.00257 1.92167 A33 1.90551 -0.00017 0.00000 -0.00098 -0.00098 1.90453 A34 1.89996 0.00020 0.00000 -0.00021 -0.00020 1.89976 A35 1.89483 0.00051 0.00000 0.00061 0.00061 1.89544 A36 1.99294 -0.00216 0.00000 -0.00202 -0.00202 1.99092 A37 2.11962 -0.00050 0.00000 -0.00266 -0.00266 2.11697 A38 2.17060 0.00266 0.00000 0.00469 0.00469 2.17529 A39 2.08202 -0.00033 0.00000 -0.00348 -0.00348 2.07854 A40 2.05211 -0.00171 0.00000 -0.00168 -0.00168 2.05042 A41 2.14904 0.00204 0.00000 0.00516 0.00516 2.15420 A42 2.12453 0.00067 0.00000 0.00135 0.00135 2.12587 A43 2.05341 0.00100 0.00000 0.00420 0.00420 2.05761 A44 2.10523 -0.00167 0.00000 -0.00555 -0.00555 2.09967 A45 2.00729 0.00008 0.00000 -0.00185 -0.00185 2.00544 A46 2.07207 0.00076 0.00000 0.00184 0.00184 2.07391 A47 2.20382 -0.00084 0.00000 0.00001 0.00001 2.20383 A48 2.04170 0.00042 0.00000 0.00033 0.00033 2.04203 A49 2.10434 0.00110 0.00000 0.00502 0.00502 2.10936 A50 2.13714 -0.00152 0.00000 -0.00535 -0.00535 2.13179 A51 2.06199 0.00072 0.00000 0.00244 0.00244 2.06443 A52 2.12679 -0.00020 0.00000 -0.00087 -0.00087 2.12592 A53 2.09440 -0.00052 0.00000 -0.00158 -0.00157 2.09283 A54 1.92937 -0.00260 0.00000 -0.00191 -0.00192 1.92745 A55 2.15408 -0.00082 0.00000 -0.00667 -0.00668 2.14740 A56 2.19970 0.00342 0.00000 0.00864 0.00864 2.20834 A57 1.90273 0.00537 0.00000 0.00885 0.00885 1.91158 A58 2.12804 -0.00381 0.00000 -0.00859 -0.00859 2.11945 A59 2.25241 -0.00156 0.00000 -0.00027 -0.00027 2.25214 A60 2.06315 0.00028 0.00000 0.00164 0.00164 2.06479 A61 2.07884 0.00044 0.00000 0.00167 0.00167 2.08051 A62 2.14120 -0.00072 0.00000 -0.00331 -0.00331 2.13789 A63 2.11568 0.00080 0.00000 0.00130 0.00130 2.11698 A64 2.08714 -0.00112 0.00000 -0.00110 -0.00110 2.08604 A65 2.08036 0.00032 0.00000 -0.00020 -0.00020 2.08016 A66 2.01760 -0.00625 0.00000 -0.00774 -0.00775 2.00986 A67 2.11876 0.00242 0.00000 0.00266 0.00266 2.12142 A68 2.14680 0.00384 0.00000 0.00511 0.00511 2.15191 A69 2.10527 0.00049 0.00000 0.00053 0.00053 2.10580 A70 2.09833 -0.00037 0.00000 0.00062 0.00062 2.09895 A71 2.07950 -0.00011 0.00000 -0.00115 -0.00115 2.07835 A72 2.09785 0.00157 0.00000 0.00355 0.00355 2.10140 A73 2.08195 -0.00134 0.00000 -0.00267 -0.00267 2.07928 A74 2.10338 -0.00023 0.00000 -0.00088 -0.00088 2.10250 A75 2.09171 -0.00139 0.00000 -0.00223 -0.00224 2.08948 A76 2.09784 0.00146 0.00000 0.00249 0.00249 2.10033 A77 2.09360 -0.00006 0.00000 -0.00025 -0.00025 2.09336 A78 2.09486 -0.00067 0.00000 -0.00332 -0.00332 2.09154 A79 2.09442 0.00097 0.00000 0.00410 0.00410 2.09853 A80 2.09390 -0.00030 0.00000 -0.00078 -0.00078 2.09312 A81 2.09627 -0.00031 0.00000 0.00168 0.00168 2.09796 A82 2.09988 -0.00117 0.00000 -0.00420 -0.00420 2.09568 A83 2.08702 0.00148 0.00000 0.00253 0.00252 2.08955 A84 3.14391 0.00004 0.00000 -0.00102 -0.00102 3.14289 A85 3.15588 -0.00093 0.00000 -0.00674 -0.00674 3.14914 D1 0.01294 -0.00041 0.00000 -0.00302 -0.00301 0.00994 D2 -3.13508 -0.00020 0.00000 -0.00166 -0.00166 -3.13675 D3 -0.01245 0.00032 0.00000 0.00297 0.00298 -0.00947 D4 3.12728 0.00005 0.00000 -0.00000 0.00001 3.12729 D5 -2.89444 -0.00023 0.00000 -0.00049 -0.00050 -2.89494 D6 -0.80484 -0.00137 0.00000 -0.00538 -0.00537 -0.81021 D7 1.29988 0.00181 0.00000 0.00297 0.00297 1.30285 D8 3.03044 0.00008 0.00000 0.00019 0.00019 3.03063 D9 0.01112 -0.00014 0.00000 0.00145 0.00145 0.01256 D10 -1.03963 0.00080 0.00000 0.00887 0.00887 -1.03077 D11 1.05204 0.00042 0.00000 0.00200 0.00200 1.05403 D12 3.12534 -0.00073 0.00000 0.00044 0.00045 3.12579 D13 1.95411 0.00053 0.00000 0.00634 0.00634 1.96044 D14 -2.23741 0.00014 0.00000 -0.00053 -0.00053 -2.23794 D15 -0.16410 -0.00101 0.00000 -0.00208 -0.00208 -0.16618 D16 -0.00856 -0.00039 0.00000 -0.00510 -0.00509 -0.01366 D17 3.12355 0.00033 0.00000 0.00200 0.00199 3.12554 D18 -3.01356 -0.00067 0.00000 -0.00327 -0.00326 -3.01682 D19 0.11855 0.00005 0.00000 0.00384 0.00382 0.12237 D20 -0.00932 0.00032 0.00000 0.00204 0.00203 -0.00729 D21 3.13892 0.00012 0.00000 0.00067 0.00066 3.13958 D22 -0.00088 0.00000 0.00000 0.00049 0.00048 -0.00040 D23 -3.14020 0.00007 0.00000 0.00219 0.00218 -3.13802 D24 -0.01064 0.00073 0.00000 0.00275 0.00275 -0.00789 D25 3.13710 -0.00025 0.00000 -0.00212 -0.00212 3.13498 D26 0.00174 0.00082 0.00000 0.00627 0.00629 0.00803 D27 -3.13007 0.00011 0.00000 -0.00096 -0.00099 -3.13106 D28 0.00590 -0.00101 0.00000 -0.00573 -0.00573 0.00017 D29 3.14123 -0.00001 0.00000 -0.00078 -0.00078 3.14045 D30 -0.92437 -0.00049 0.00000 -0.00034 -0.00034 -0.92471 D31 1.22625 -0.00013 0.00000 0.00039 0.00039 1.22664 D32 -3.00461 -0.00035 0.00000 -0.00088 -0.00088 -3.00550 D33 -3.00585 0.00137 0.00000 0.00691 0.00691 -2.99895 D34 -0.85523 0.00173 0.00000 0.00763 0.00763 -0.84760 D35 1.19709 0.00151 0.00000 0.00636 0.00636 1.20345 D36 1.16905 -0.00129 0.00000 -0.00034 -0.00034 1.16871 D37 -2.96352 -0.00093 0.00000 0.00039 0.00039 -2.96313 D38 -0.91119 -0.00115 0.00000 -0.00088 -0.00088 -0.91207 D39 1.28880 0.00054 0.00000 0.00103 0.00100 1.28981 D40 -0.79879 0.00035 0.00000 0.00403 0.00403 -0.79476 D41 -2.91375 0.00146 0.00000 0.00594 0.00595 -2.90780 D42 -2.93398 -0.00045 0.00000 -0.00483 -0.00484 -2.93882 D43 1.26161 -0.00064 0.00000 -0.00182 -0.00182 1.25980 D44 -0.85335 0.00047 0.00000 0.00009 0.00010 -0.85324 D45 -0.82301 -0.00078 0.00000 -0.00405 -0.00406 -0.82707 D46 -2.91060 -0.00097 0.00000 -0.00105 -0.00104 -2.91164 D47 1.25762 0.00013 0.00000 0.00087 0.00088 1.25851 D48 -3.03952 -0.00083 0.00000 -0.00105 -0.00106 -3.04058 D49 0.10152 -0.00066 0.00000 -0.00015 -0.00016 0.10136 D50 1.17943 0.00011 0.00000 0.00186 0.00186 1.18129 D51 -1.96272 0.00028 0.00000 0.00276 0.00276 -1.95996 D52 -0.93566 -0.00044 0.00000 -0.00012 -0.00011 -0.93577 D53 2.20538 -0.00026 0.00000 0.00078 0.00079 2.20617 D54 1.10939 -0.00037 0.00000 -0.00030 -0.00030 1.10909 D55 -0.98964 -0.00043 0.00000 -0.00108 -0.00108 -0.99072 D56 -3.08417 -0.00038 0.00000 -0.00041 -0.00041 -3.08458 D57 -1.06249 0.00048 0.00000 0.00142 0.00142 -1.06107 D58 3.12167 0.00043 0.00000 0.00064 0.00064 3.12231 D59 1.02714 0.00048 0.00000 0.00131 0.00131 1.02845 D60 -3.12802 -0.00006 0.00000 0.00108 0.00108 -3.12694 D61 1.05614 -0.00011 0.00000 0.00030 0.00030 1.05644 D62 -1.03839 -0.00006 0.00000 0.00097 0.00097 -1.03742 D63 1.85600 0.00007 0.00000 0.00338 0.00338 1.85938 D64 -1.29271 0.00028 0.00000 0.00484 0.00484 -1.28786 D65 -2.26192 -0.00037 0.00000 0.00247 0.00247 -2.25945 D66 0.87256 -0.00016 0.00000 0.00394 0.00394 0.87649 D67 -0.17896 -0.00001 0.00000 0.00331 0.00331 -0.17565 D68 2.95552 0.00020 0.00000 0.00478 0.00478 2.96030 D69 0.00637 -0.00004 0.00000 0.00058 0.00058 0.00695 D70 3.14052 -0.00003 0.00000 0.00015 0.00015 3.14067 D71 -3.13469 -0.00021 0.00000 -0.00029 -0.00029 -3.13497 D72 -0.00055 -0.00020 0.00000 -0.00071 -0.00071 -0.00126 D73 3.14106 0.00002 0.00000 -0.00048 -0.00047 3.14058 D74 0.00670 0.00001 0.00000 0.00025 0.00025 0.00696 D75 -0.00107 0.00019 0.00000 0.00039 0.00039 -0.00068 D76 -3.13542 0.00018 0.00000 0.00111 0.00111 -3.13431 D77 3.13575 0.00011 0.00000 0.00019 0.00019 3.13594 D78 -0.00408 0.00007 0.00000 0.00016 0.00016 -0.00392 D79 0.00149 0.00009 0.00000 0.00062 0.00062 0.00211 D80 -3.13834 0.00006 0.00000 0.00058 0.00059 -3.13776 D81 0.00163 -0.00008 0.00000 0.00000 0.00000 0.00163 D82 -3.14072 -0.00004 0.00000 0.00041 0.00041 -3.14031 D83 3.13577 -0.00005 0.00000 -0.00070 -0.00070 3.13507 D84 -0.00658 -0.00001 0.00000 -0.00029 -0.00029 -0.00687 D85 0.01036 -0.00026 0.00000 -0.00262 -0.00262 0.00774 D86 -3.12919 0.00003 0.00000 0.00064 0.00065 -3.12855 D87 -3.13370 -0.00033 0.00000 -0.00446 -0.00446 -3.13817 D88 0.00993 -0.00004 0.00000 -0.00120 -0.00120 0.00873 D89 -2.96361 -0.00008 0.00000 -0.00049 -0.00049 -2.96410 D90 0.17447 -0.00002 0.00000 0.00108 0.00108 0.17555 D91 0.18054 -0.00000 0.00000 0.00141 0.00142 0.18196 D92 -2.96457 0.00006 0.00000 0.00299 0.00299 -2.96157 D93 3.14102 -0.00002 0.00000 -0.00013 -0.00013 3.14089 D94 -0.00088 0.00003 0.00000 -0.00019 -0.00019 -0.00107 D95 -0.00237 0.00002 0.00000 -0.00008 -0.00008 -0.00246 D96 3.13891 0.00007 0.00000 -0.00015 -0.00014 3.13877 D97 3.14066 0.00001 0.00000 -0.00017 -0.00017 3.14049 D98 -0.00062 -0.00003 0.00000 -0.00010 -0.00010 -0.00073 D99 -0.00018 -0.00003 0.00000 -0.00057 -0.00057 -0.00076 D100 -3.14147 -0.00008 0.00000 -0.00051 -0.00051 3.14121 D101 -3.13641 0.00003 0.00000 0.00119 0.00119 -3.13522 D102 0.01897 0.00001 0.00000 0.00087 0.00087 0.01984 D103 0.00869 -0.00003 0.00000 -0.00038 -0.00038 0.00831 D104 -3.11912 -0.00005 0.00000 -0.00070 -0.00070 -3.11982 D105 3.14043 -0.00010 0.00000 -0.00237 -0.00237 3.13806 D106 -0.00287 0.00002 0.00000 -0.00030 -0.00030 -0.00316 D107 -0.00461 -0.00004 0.00000 -0.00083 -0.00083 -0.00543 D108 3.13528 0.00008 0.00000 0.00125 0.00125 3.13653 D109 -0.00634 0.00005 0.00000 0.00105 0.00105 -0.00529 D110 -3.13989 0.00002 0.00000 0.00027 0.00028 -3.13961 D111 3.12161 0.00007 0.00000 0.00138 0.00138 3.12300 D112 -0.01194 0.00004 0.00000 0.00061 0.00061 -0.01133 D113 -0.00173 0.00008 0.00000 0.00134 0.00134 -0.00039 D114 3.14133 0.00006 0.00000 0.00138 0.00138 -3.14047 D115 3.14159 -0.00004 0.00000 -0.00076 -0.00076 3.14083 D116 0.00146 -0.00006 0.00000 -0.00072 -0.00072 0.00074 D117 -0.00011 -0.00001 0.00000 -0.00054 -0.00054 -0.00065 D118 -3.13765 -0.00001 0.00000 -0.00099 -0.00099 -3.13864 D119 3.13346 0.00003 0.00000 0.00024 0.00024 3.13371 D120 -0.00408 0.00003 0.00000 -0.00020 -0.00020 -0.00428 D121 0.00414 -0.00006 0.00000 -0.00067 -0.00066 0.00348 D122 -3.14147 -0.00006 0.00000 -0.00024 -0.00024 3.14148 D123 -3.13891 -0.00004 0.00000 -0.00070 -0.00070 -3.13962 D124 -0.00134 -0.00004 0.00000 -0.00028 -0.00028 -0.00162 Item Value Threshold Converged? Maximum Force 0.014594 0.000002 NO RMS Force 0.002438 0.000001 NO Maximum Displacement 0.081968 0.000006 NO RMS Displacement 0.020041 0.000004 NO Predicted change in Energy=-4.923801D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.757895 -1.546739 2.624157 2 9 0 -3.550147 -0.922161 1.739511 3 9 0 -6.929528 -0.971167 -1.501116 4 8 0 -0.773646 0.324787 -1.213966 5 7 0 -2.224845 1.995280 0.785436 6 7 0 1.571641 -1.034102 0.257597 7 7 0 -2.003386 2.739017 -0.314845 8 7 0 -3.874291 3.425184 0.751159 9 7 0 8.687467 0.742946 -1.766633 10 6 0 -1.499603 -0.169602 -0.110304 11 6 0 -0.858816 -1.529519 0.296826 12 6 0 -1.398599 0.837566 1.057533 13 6 0 -2.970760 -0.385790 -0.491858 14 6 0 -0.762885 -2.480002 -0.904110 15 6 0 0.504759 -1.343487 0.914582 16 6 0 -3.927298 -0.756570 0.452663 17 6 0 -3.408466 -0.219435 -1.802574 18 6 0 2.669909 -0.928174 1.079157 19 6 0 -5.262658 -0.959530 0.146932 20 6 0 -4.740685 -0.413728 -2.162202 21 6 0 -3.339289 2.406034 1.399509 22 6 0 2.422757 -1.166284 2.407801 23 6 0 -5.640014 -0.780213 -1.175106 24 6 0 3.976336 -0.573917 0.481590 25 6 0 -3.022230 3.587771 -0.284383 26 6 0 5.163981 -0.656526 1.224330 27 6 0 4.033100 -0.148261 -0.856117 28 6 0 6.375125 -0.315480 0.655637 29 6 0 5.246207 0.191981 -1.432829 30 6 0 6.420609 0.111991 -0.679975 31 6 0 7.677183 0.465259 -1.280488 32 1 0 -1.516509 -1.965164 1.057873 33 1 0 -0.359515 1.158912 1.161507 34 1 0 -1.739492 0.399961 1.995792 35 1 0 -0.097192 -2.054698 -1.655460 36 1 0 -1.748589 -2.637178 -1.347305 37 1 0 -0.365809 -3.445432 -0.587424 38 1 0 -1.017571 1.261583 -1.326122 39 1 0 -2.675967 0.061863 -2.549720 40 1 0 -5.971552 -1.243830 0.915142 41 1 0 -5.081153 -0.285415 -3.182469 42 1 0 -3.721360 1.943479 2.298442 43 1 0 3.106787 -1.134900 3.243465 44 1 0 -3.147627 4.347948 -1.041976 45 1 0 5.142912 -1.002651 2.253331 46 1 0 3.116733 -0.089348 -1.429920 47 1 0 7.290831 -0.383035 1.234234 48 1 0 5.286848 0.521589 -2.466531 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.442063 0.000000 3 F 8.743319 4.682337 0.000000 4 O 4.536454 4.241092 6.297367 0.000000 5 N 4.982322 3.343373 6.013499 2.982304 0.000000 6 N 2.554522 5.333040 8.681411 3.084225 4.885598 7 N 5.884736 4.474044 6.280094 2.854678 1.346405 8 N 7.048780 4.470047 5.808194 4.805016 2.183226 9 N 9.348786 12.838412 15.713027 9.486462 11.276522 10 C 3.803956 2.862323 5.662239 1.410498 2.452558 11 C 2.833817 3.113437 6.355934 2.393365 3.811691 12 C 3.576267 2.861974 6.356837 2.411061 1.448110 13 C 4.996021 2.366937 4.127119 2.419436 2.803099 14 C 3.953785 4.145411 6.376557 2.821873 5.002004 15 C 1.740125 4.159361 7.825780 2.991349 4.314485 16 C 5.224058 1.351163 3.588411 3.727265 3.252962 17 C 6.222238 3.613899 3.613012 2.754072 3.606067 18 C 2.534846 6.255014 9.940264 4.322776 5.708894 19 C 6.536706 2.338888 2.344068 4.863408 4.285662 20 C 7.377489 4.110870 2.353466 4.145113 4.563042 21 C 5.823324 3.352155 5.719172 4.212406 1.337082 22 C 1.721430 6.015131 10.138192 5.055441 5.850450 23 C 7.480321 3.589246 1.343723 4.990398 4.817724 24 C 3.986895 7.638821 11.091745 5.122978 6.719207 25 C 7.008006 4.971351 6.126283 4.070297 2.077586 26 C 4.708034 8.733385 12.400807 6.493357 7.862535 27 C 4.979460 8.052444 11.012376 4.843206 6.815523 28 C 6.078185 10.002693 13.494269 7.416891 8.905950 29 C 6.295016 9.417054 12.231357 6.025294 7.999326 30 C 6.762766 10.312098 13.419153 7.217183 8.968728 31 C 8.195787 11.708897 14.678828 8.452258 10.230307 32 H 2.793069 2.384989 6.069369 3.310132 4.032503 33 H 3.272384 3.852932 7.402153 2.551498 2.078557 34 H 3.228223 2.256581 6.406624 3.352768 2.060479 35 H 4.393667 4.973064 6.919442 2.512858 5.185287 36 H 4.821206 3.964257 5.444390 3.121142 5.122018 37 H 3.896408 4.682044 7.073841 3.843623 5.911185 38 H 5.161750 4.536606 6.321949 0.974508 2.540571 39 H 6.414672 4.486647 4.501056 2.339272 3.881350 40 H 6.949672 2.578033 2.613497 5.831970 4.954439 41 H 8.330805 5.193776 2.591080 4.775140 5.394843 42 H 5.687833 2.924655 5.764039 4.862735 2.128715 43 H 2.463828 6.828024 11.102499 6.087457 6.653288 44 H 7.964984 5.972666 6.542673 4.674526 3.118655 45 H 4.434176 8.708603 12.642811 6.984976 8.088643 46 H 4.911583 7.428740 10.085139 3.918316 6.147027 47 H 6.779774 10.866130 14.492986 8.457570 9.818650 48 H 7.120709 9.892810 12.345047 6.191708 8.317006 6 7 8 9 10 6 N 0.000000 7 N 5.229238 0.000000 8 N 7.055991 2.259973 0.000000 9 N 7.608573 10.972070 13.089364 0.000000 10 C 3.211736 2.959003 4.393603 10.361108 0.000000 11 C 2.480745 4.461455 5.817955 10.027635 1.557478 12 C 3.600744 2.421716 3.594258 10.474425 1.545455 13 C 4.649236 3.275907 4.109134 11.781908 1.535130 14 C 2.981644 5.396687 6.876917 10.022000 2.551633 15 C 1.290575 4.946627 6.476342 8.859956 2.538870 16 C 5.509392 4.063205 4.192730 12.895973 2.560306 17 C 5.450637 3.597224 4.474572 12.134210 2.551474 18 C 1.375636 6.101739 7.866757 6.863101 4.401713 19 C 6.835601 4.951297 4.638789 14.183305 3.853666 20 C 6.788649 4.565670 4.896485 13.483681 3.843761 21 C 6.103747 2.198755 1.321080 12.547238 3.506833 22 C 2.316301 6.500379 7.967363 7.766443 4.766460 23 C 7.356973 5.133234 4.951125 14.420354 4.318524 24 C 2.458557 6.882362 8.814637 5.383622 5.522655 25 C 6.539044 1.326407 1.350848 12.141132 4.057899 26 C 3.739258 8.078981 9.928475 4.829009 6.813347 27 C 2.843213 6.713309 8.824947 4.825600 5.582786 28 C 4.873224 8.970576 10.911105 3.512062 7.913235 29 C 4.226495 7.764913 9.920025 3.501036 6.883732 30 C 5.070017 8.831664 10.909188 2.591828 7.945664 31 C 6.472360 9.990789 12.096500 1.155041 9.272852 32 H 3.323249 4.924502 5.891440 10.928532 2.142187 33 H 3.058713 2.716369 4.202146 9.518136 2.163851 34 H 4.005178 3.298465 3.906208 11.090308 2.194900 35 H 2.736130 5.330152 7.077245 9.220054 2.812090 36 H 4.021130 5.480362 6.758283 10.977811 2.771479 37 H 3.206600 6.403387 7.829855 10.044642 3.499171 38 H 3.805568 2.043851 4.142116 9.728863 1.938778 39 H 5.208103 3.551645 4.862480 11.410729 2.718117 40 H 7.574701 5.755196 5.121044 15.034161 4.712094 41 H 7.526901 5.181033 5.540621 13.879373 4.720075 42 H 6.406785 3.227008 2.147772 13.112784 3.899150 43 H 3.358905 7.333667 8.702955 7.731195 5.779135 44 H 7.275084 2.103965 2.143564 12.393169 4.898189 45 H 4.091200 8.465529 10.157372 5.636584 7.099560 46 H 2.475396 5.954718 8.123021 5.642620 4.801915 47 H 5.838394 9.926194 11.806602 3.496230 8.895227 48 H 4.862491 7.917971 10.134637 3.478946 7.217027 11 12 13 14 15 11 C 0.000000 12 C 2.544235 0.000000 13 C 2.527934 2.523669 0.000000 14 C 1.534558 3.906204 3.070894 0.000000 15 C 1.508498 2.898309 3.869688 2.491230 0.000000 16 C 3.168173 3.049829 1.394475 3.850267 4.494548 17 C 3.553099 3.651990 1.391847 3.593953 4.894870 18 C 3.664090 4.435207 5.880427 4.257416 2.210757 19 C 4.443105 4.357718 2.447453 4.864615 5.830935 20 C 4.728713 4.806452 2.433817 4.655661 6.151889 21 C 4.780924 2.518595 3.392251 5.984803 5.391731 22 C 3.918785 4.521217 6.173105 4.779427 2.437175 23 C 5.058448 5.058803 2.783399 5.171954 6.514776 24 C 4.932140 5.586941 7.017488 5.292782 3.582118 25 C 5.586128 3.464181 3.979307 6.504350 6.180167 26 C 6.156010 6.732576 8.318210 6.556147 4.719768 27 C 5.212293 5.842710 7.017348 5.332992 4.124698 28 C 7.343877 7.869041 9.416329 7.620312 5.965320 29 C 6.574692 7.125456 8.290826 6.597593 5.509023 30 C 7.525870 8.042724 9.406434 7.640109 6.297485 31 C 8.906758 9.379487 10.710972 8.947121 7.715800 32 H 1.096147 2.805208 2.647817 2.163882 2.119560 33 H 2.867862 1.092597 3.455188 4.203710 2.658936 34 H 2.717530 1.089971 2.884758 4.202068 3.040606 35 H 2.160394 4.173629 3.520883 1.090210 2.733730 36 H 2.172964 4.240234 2.700785 1.092125 3.444901 37 H 2.166951 4.702830 4.019492 1.090878 2.726185 38 H 3.232556 2.450875 2.687896 3.773913 3.758275 39 H 3.733278 3.904569 2.126522 3.581759 4.908504 40 H 5.157907 5.026369 3.423540 5.654025 6.477077 41 H 5.610830 5.727120 3.420997 5.352996 7.007692 42 H 4.925682 2.856242 3.711424 6.210965 5.529855 43 H 4.956250 5.382139 7.172892 5.829755 3.498251 44 H 6.447920 4.448576 4.768877 7.233734 7.039920 45 H 6.334527 6.899833 8.587681 6.857874 4.839513 46 H 4.567355 5.237826 6.166475 4.587281 3.727193 47 H 8.283110 8.776518 10.405751 8.592563 6.861153 48 H 7.043605 7.563998 8.538781 6.931810 6.146447 16 17 18 19 20 16 C 0.000000 17 C 2.375667 0.000000 18 C 6.629108 6.764120 0.000000 19 C 1.384865 2.790402 7.987218 0.000000 20 C 2.759830 1.393518 8.104812 2.429497 0.000000 21 C 3.353258 4.141402 6.879682 4.073735 4.754026 22 C 6.656848 7.254443 1.372252 8.013731 8.530310 23 C 2.362962 2.384952 8.611528 1.386484 1.384724 24 C 7.905797 7.738111 1.479640 9.253092 9.110530 25 C 4.498410 4.116904 7.392797 5.087583 4.742499 26 C 9.124518 9.101651 2.513019 10.486535 10.470433 27 C 8.090172 7.501850 2.492357 9.384849 8.874438 28 C 10.313858 10.088145 3.779337 11.666686 11.467829 29 C 9.413184 8.672332 3.768572 10.689147 10.031794 30 C 10.445882 9.898524 4.271328 11.761406 11.271552 31 C 11.796638 11.119037 5.708097 13.096070 12.480124 32 H 2.763853 3.848276 4.312991 3.984313 4.813643 33 H 4.111034 4.470091 3.679690 5.436724 5.719694 34 H 2.916386 4.194843 4.695421 4.204664 5.192126 35 H 4.560595 3.788716 4.050189 5.579431 4.950919 36 H 3.394605 2.967818 5.322737 4.170843 3.815813 37 H 4.582135 4.597979 4.281315 5.540589 5.550739 38 H 3.962768 2.852508 4.917104 5.012385 4.167407 39 H 3.354097 1.083472 6.536613 3.873777 2.153931 40 H 2.151809 3.873599 8.648779 1.083283 3.416745 41 H 3.842857 2.169411 8.868684 3.401806 1.083202 42 H 3.277129 4.646980 7.112058 3.928365 5.147115 43 H 7.576943 8.291508 2.217618 8.925631 9.556367 44 H 5.375681 4.637622 8.135134 5.835767 5.144541 45 H 9.250495 9.496834 2.738608 10.616716 10.841091 46 H 7.321727 6.537126 2.683049 8.570757 7.898132 47 H 11.251524 11.123126 4.655550 12.613670 12.501764 48 H 9.749660 8.752054 4.639191 10.968865 10.075657 21 22 23 24 25 21 C 0.000000 22 C 6.854144 0.000000 23 C 4.698313 8.831453 0.000000 24 C 7.952424 2.544562 9.760194 0.000000 25 C 2.081471 7.713416 5.169668 8.178403 0.000000 26 C 9.039666 3.028987 11.067922 1.403207 9.343678 27 C 8.121847 3.779251 9.698982 1.404944 8.003905 28 C 10.115820 4.406263 12.162695 2.418940 10.219064 29 C 9.307788 4.956531 10.932584 2.421606 9.012068 30 C 10.239263 5.210679 12.103711 2.791805 10.069992 31 C 11.502680 6.623775 13.375726 4.228602 11.190163 32 H 4.748328 4.240086 4.836693 5.695525 5.907955 33 H 3.238983 3.834165 6.091275 4.718536 3.883298 34 H 2.634243 4.466228 5.163475 5.992656 4.123924 35 H 6.304138 4.863076 5.707707 4.832528 6.501781 36 H 5.958968 5.802110 4.315224 6.354264 6.442201 37 H 6.857780 4.684228 5.938519 5.314378 7.524251 38 H 3.758884 5.627840 5.055563 5.619251 3.242689 39 H 4.640209 7.216810 3.374052 7.337996 4.205196 40 H 4.526028 8.526340 2.166563 9.979840 5.786340 41 H 5.592183 9.398708 2.141648 9.774797 5.257341 42 H 1.080748 6.887145 4.813030 8.300166 3.140615 43 H 7.582235 1.080378 9.805922 2.949368 8.503775 44 H 3.125477 8.563697 5.703310 8.791863 1.080528 45 H 9.181279 2.729447 11.317029 2.164204 9.704716 46 H 7.477488 4.045924 8.787653 2.151185 7.247091 47 H 10.991163 5.068420 13.159385 3.404231 11.154942 48 H 9.638861 5.900089 11.079656 3.407198 9.121624 26 27 28 29 30 26 C 0.000000 27 C 2.421877 0.000000 28 C 1.380794 2.792569 0.000000 29 C 2.790560 1.385637 2.427687 0.000000 30 C 2.407512 2.408102 1.403090 1.397286 0.000000 31 C 3.721384 3.719655 2.460384 2.451027 1.436799 32 H 6.809492 6.145133 8.072244 7.522712 8.386449 33 H 5.814531 5.007453 6.912677 6.252172 7.103322 34 H 7.026326 6.461947 8.255596 7.784516 8.592433 35 H 6.158573 4.618741 7.089213 5.800780 6.937424 36 H 7.636748 6.313787 8.683132 7.545769 8.645175 37 H 6.452831 5.503993 7.535382 6.740935 7.662851 38 H 6.956690 5.264774 7.814502 6.355340 7.554177 39 H 8.730655 6.922718 9.609317 8.001576 9.286881 40 H 11.155295 10.219134 12.384248 11.550439 12.567748 41 H 11.158870 9.407461 12.082146 10.485395 11.777560 42 H 9.320034 8.628921 10.475720 9.869518 10.727761 43 H 2.921951 4.317185 4.248568 5.310882 5.284841 44 H 9.963119 8.474272 10.738354 9.374502 10.470221 45 H 1.085858 3.410327 2.131473 3.876286 3.388100 46 H 3.399700 1.082797 3.875281 2.147979 3.393899 47 H 2.144385 3.877821 1.085291 3.409452 2.160217 48 H 3.876275 2.148026 3.410713 1.085740 2.155218 31 32 33 34 35 31 C 0.000000 32 H 9.792796 0.000000 33 H 8.428109 3.333050 0.000000 34 H 9.970559 2.554061 1.782238 0.000000 35 H 8.181179 3.063438 4.281519 4.696183 0.000000 36 H 9.923445 2.508056 4.757516 4.516701 1.778019 37 H 8.970148 2.494456 4.925320 4.831879 1.773977 38 H 8.731263 4.042805 2.575244 3.506947 3.457351 39 H 10.438458 4.297431 4.510285 4.653276 3.453927 40 H 13.929456 4.515319 6.109731 4.666925 6.463249 41 H 12.921152 5.788674 6.576478 6.200873 5.504723 42 H 12.038300 4.655950 3.634579 2.530187 6.689794 43 H 6.626853 5.180831 4.648803 5.234396 5.925451 44 H 11.502551 6.850204 4.774815 5.176629 7.118665 45 H 4.589680 6.833991 6.011750 7.028593 6.621491 46 H 4.596479 5.583434 4.511979 5.963040 3.773962 47 H 2.681921 8.950054 7.804530 9.096141 8.107261 48 H 2.669002 8.055497 6.741681 8.324457 6.023536 36 37 38 39 40 36 H 0.000000 37 H 1.772787 0.000000 38 H 3.966758 4.808998 0.000000 39 H 3.096878 4.635575 2.384701 0.000000 40 H 4.989338 6.207182 5.986843 4.956912 0.000000 41 H 4.472650 6.241349 4.727782 2.511153 4.301370 42 H 6.177840 6.973400 4.573065 5.304526 4.139544 43 H 6.848845 5.663320 6.605648 8.272453 9.372790 44 H 7.130394 8.287455 3.760789 4.567962 6.562991 45 H 7.945379 6.662062 7.476014 9.237822 11.197331 46 H 5.492688 4.909297 4.350662 5.901881 9.456694 47 H 9.667296 8.445167 8.848148 10.670207 13.294118 48 H 7.792808 7.156873 6.449327 7.976509 11.887135 41 42 43 44 45 41 H 0.000000 42 H 6.071028 0.000000 43 H 10.443017 7.549376 0.000000 44 H 5.457864 4.155602 9.356513 0.000000 45 H 11.601459 9.341147 2.267964 10.402932 0.000000 46 H 8.385416 8.049385 4.788926 7.686502 4.301844 47 H 13.137076 11.305466 4.701971 11.684380 2.456835 48 H 10.423976 10.289536 6.332510 9.370740 4.961968 46 47 48 46 H 0.000000 47 H 4.960551 0.000000 48 H 2.481372 4.304644 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2907548 0.0617294 0.0598738 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3109.9050623864 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : TetraHydroFuran, Eps= 7.425700 Eps(inf)= 1.974025 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.75D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-44069.chk" B after Tr= 0.000478 0.001119 0.000887 Rot= 1.000000 -0.000558 0.000123 -0.000185 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= 1009 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 1009 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= 41003427. Iteration 1 A*A^-1 deviation from unit magnitude is 3.66D-15 for 541. Iteration 1 A*A^-1 deviation from orthogonality is 3.11D-15 for 3480 802. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 378. Iteration 1 A^-1*A deviation from orthogonality is 3.57D-15 for 814 242. Error on total polarization charges = 0.00945 SCF Done: E(RM062X) = -1794.87951608 A.U. after 10 cycles NFock= 10 Conv=0.90D-08 -V/T= 2.0070 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.002817490 0.000582083 0.002957610 2 9 -0.000218335 -0.000137633 0.000022337 3 9 0.002649565 0.000396330 0.000696107 4 8 -0.000925014 -0.000171914 0.002302716 5 7 0.004251905 -0.002632422 0.002461849 6 7 0.003394838 0.001748588 -0.005175998 7 7 -0.005505822 0.004344096 0.001248109 8 7 0.000360941 0.001120075 0.000425353 9 7 0.006407111 0.002040445 -0.003017922 10 6 0.000331070 -0.000914593 -0.002680308 11 6 -0.000766098 -0.001020812 -0.000917115 12 6 0.000860069 -0.001000950 0.000518441 13 6 0.003128328 -0.001342361 0.004222664 14 6 -0.000521503 0.002123472 0.001151330 15 6 -0.006246371 -0.001174595 0.000510379 16 6 -0.001787599 -0.000263116 -0.002561710 17 6 -0.001528319 0.000050706 -0.001747113 18 6 0.005070272 0.000488604 0.003442348 19 6 0.001439435 0.000021176 0.001711045 20 6 0.001240311 0.000276758 0.000287182 21 6 -0.003761803 -0.001092134 0.003185170 22 6 -0.002167030 -0.000125119 -0.004187846 23 6 -0.003520736 -0.000534612 -0.001000854 24 6 -0.001487153 0.000285854 -0.001208200 25 6 0.002735363 0.001879190 -0.006808607 26 6 -0.004988441 -0.000989173 0.001034885 27 6 -0.000415087 -0.001853202 0.005222609 28 6 0.004921521 0.001483284 -0.002729061 29 6 -0.000318278 0.000874843 -0.002619882 30 6 -0.000360383 -0.000627532 0.002673753 31 6 -0.005434431 -0.002184568 0.003042052 32 1 0.000403037 0.000193116 -0.000523222 33 1 0.000204079 -0.000092955 -0.000435301 34 1 0.000250728 0.000355104 0.000027601 35 1 0.000033629 -0.000021943 -0.000234586 36 1 -0.000162864 0.000105793 -0.000087838 37 1 0.000339356 -0.000498360 0.000495374 38 1 0.000393872 -0.001050080 0.000089411 39 1 -0.000410625 -0.000053270 -0.000594672 40 1 -0.000211471 0.000116959 -0.000761987 41 1 -0.000048641 -0.000042578 0.000092758 42 1 0.000762977 -0.000799282 0.000353011 43 1 -0.000778241 -0.000168404 -0.000056770 44 1 0.000314917 0.000048361 -0.000209192 45 1 -0.000047589 0.000319437 -0.000845059 46 1 -0.000561626 -0.000010390 -0.000015871 47 1 -0.000429358 0.000174741 -0.000703022 48 1 0.000292003 -0.000227018 0.000948041 ------------------------------------------------------------------- Cartesian Forces: Max 0.006808607 RMS 0.002109466 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.007364081 RMS 0.001250449 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 -- RFO/linear search Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 67 68 63 DE= 4.96D-04 DEPred=-4.92D-04 R=-1.01D+00 Trust test=-1.01D+00 RLast= 6.99D-02 DXMaxT set to 5.00D-02 ITU= -1 0 0 0 -1 0 0 -1 0 -1 -1 0 0 -1 0 -1 0 0 -1 -1 ITU= 0 -1 0 0 -1 -1 0 0 -1 0 -1 -1 0 0 -1 0 0 -1 -1 -1 ITU= 0 -1 0 0 -1 -1 0 -1 -1 0 0 0 0 0 -1 0 0 0 0 0 ITU= -1 1 1 0 1 0 0 0 Use linear search instead of GDIIS. Skip linear search -- no minimum in search direction. Steepest descent instead of Quadratic search. Steepest descent step scaled to max of 0.05000. Iteration 1 RMS(Cart)= 0.03296404 RMS(Int)= 0.00021328 Iteration 2 RMS(Cart)= 0.00054456 RMS(Int)= 0.00001890 Iteration 3 RMS(Cart)= 0.00000015 RMS(Int)= 0.00001890 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28836 0.00183 0.00000 0.01241 0.01240 3.30076 R2 3.25303 -0.00221 0.00000 -0.01502 -0.01503 3.23800 R3 2.55333 -0.00002 0.00000 -0.00016 -0.00016 2.55317 R4 2.53927 -0.00277 0.00000 -0.01879 -0.01879 2.52048 R5 2.66545 -0.00257 0.00000 -0.01746 -0.01746 2.64799 R6 1.84155 -0.00112 0.00000 -0.00760 -0.00760 1.83395 R7 2.54434 0.00359 0.00000 0.02437 0.02444 2.56878 R8 2.73653 0.00266 0.00000 0.01805 0.01805 2.75458 R9 2.52672 0.00288 0.00000 0.01957 0.01964 2.54636 R10 2.43883 0.00643 0.00000 0.04364 0.04364 2.48247 R11 2.59958 0.00291 0.00000 0.01974 0.01974 2.61932 R12 2.50655 -0.00270 0.00000 -0.01837 -0.01839 2.48816 R13 2.49648 0.00407 0.00000 0.02765 0.02762 2.52410 R14 2.55273 0.00299 0.00000 0.02033 0.02025 2.57298 R15 2.18271 0.00736 0.00000 0.05000 0.05000 2.23271 R16 2.94321 -0.00194 0.00000 -0.01320 -0.01320 2.93001 R17 2.92049 0.00198 0.00000 0.01347 0.01347 2.93396 R18 2.90098 -0.00058 0.00000 -0.00393 -0.00393 2.89704 R19 2.89989 -0.00212 0.00000 -0.01439 -0.01439 2.88550 R20 2.85065 -0.00051 0.00000 -0.00348 -0.00348 2.84717 R21 2.07142 -0.00068 0.00000 -0.00462 -0.00462 2.06679 R22 2.06471 0.00013 0.00000 0.00085 0.00085 2.06556 R23 2.05975 -0.00020 0.00000 -0.00135 -0.00135 2.05840 R24 2.63518 0.00002 0.00000 0.00017 0.00017 2.63535 R25 2.63021 0.00259 0.00000 0.01758 0.01758 2.64779 R26 2.06020 0.00017 0.00000 0.00117 0.00117 2.06136 R27 2.06382 0.00017 0.00000 0.00113 0.00113 2.06495 R28 2.06146 0.00071 0.00000 0.00482 0.00482 2.06628 R29 2.61702 -0.00086 0.00000 -0.00585 -0.00585 2.61117 R30 2.63337 -0.00088 0.00000 -0.00598 -0.00599 2.62738 R31 2.04746 0.00012 0.00000 0.00081 0.00081 2.04827 R32 2.59318 -0.00291 0.00000 -0.01973 -0.01973 2.57345 R33 2.79612 -0.00304 0.00000 -0.02063 -0.02063 2.77549 R34 2.62007 0.00004 0.00000 0.00028 0.00028 2.62035 R35 2.04711 -0.00043 0.00000 -0.00294 -0.00294 2.04417 R36 2.61675 -0.00010 0.00000 -0.00067 -0.00067 2.61608 R37 2.04695 -0.00008 0.00000 -0.00052 -0.00052 2.04643 R38 2.04232 0.00036 0.00000 0.00246 0.00246 2.04478 R39 2.04162 -0.00054 0.00000 -0.00367 -0.00367 2.03795 R40 2.65168 -0.00140 0.00000 -0.00953 -0.00954 2.64214 R41 2.65496 -0.00412 0.00000 -0.02801 -0.02802 2.62694 R42 2.04190 0.00015 0.00000 0.00100 0.00100 2.04290 R43 2.60932 0.00418 0.00000 0.02837 0.02837 2.63769 R44 2.05198 -0.00090 0.00000 -0.00611 -0.00611 2.04586 R45 2.61847 0.00164 0.00000 0.01115 0.01116 2.62963 R46 2.04619 0.00048 0.00000 0.00328 0.00328 2.04947 R47 2.65146 -0.00244 0.00000 -0.01654 -0.01653 2.63492 R48 2.05090 -0.00075 0.00000 -0.00508 -0.00508 2.04583 R49 2.64049 0.00116 0.00000 0.00790 0.00791 2.64840 R50 2.05175 -0.00096 0.00000 -0.00653 -0.00653 2.04522 R51 2.71516 0.00080 0.00000 0.00546 0.00546 2.72062 A1 1.56219 0.00008 0.00000 0.00054 0.00052 1.56272 A2 1.87357 0.00019 0.00000 0.00130 0.00130 1.87487 A3 2.09592 0.00165 0.00000 0.01123 0.01117 2.10709 A4 1.92059 -0.00274 0.00000 -0.01862 -0.01850 1.90209 A5 2.25863 0.00110 0.00000 0.00744 0.00738 2.26601 A6 1.95457 -0.00179 0.00000 -0.01214 -0.01213 1.94244 A7 1.78069 0.00490 0.00000 0.03330 0.03338 1.81407 A8 1.78609 0.00242 0.00000 0.01640 0.01625 1.80234 A9 1.87426 -0.00003 0.00000 -0.00021 -0.00022 1.87404 A10 1.90627 -0.00071 0.00000 -0.00483 -0.00485 1.90142 A11 1.92636 0.00014 0.00000 0.00096 0.00096 1.92731 A12 1.92262 -0.00015 0.00000 -0.00104 -0.00104 1.92158 A13 1.91377 -0.00088 0.00000 -0.00601 -0.00601 1.90776 A14 1.92008 0.00159 0.00000 0.01082 0.01083 1.93091 A15 1.94117 -0.00016 0.00000 -0.00112 -0.00111 1.94006 A16 1.95117 -0.00059 0.00000 -0.00403 -0.00403 1.94714 A17 1.85631 0.00028 0.00000 0.00193 0.00192 1.85824 A18 1.91810 0.00057 0.00000 0.00384 0.00384 1.92194 A19 1.91208 -0.00012 0.00000 -0.00083 -0.00083 1.91124 A20 1.88289 0.00003 0.00000 0.00018 0.00018 1.88307 A21 1.91956 0.00324 0.00000 0.02203 0.02204 1.94160 A22 1.90220 -0.00087 0.00000 -0.00589 -0.00585 1.89635 A23 1.87997 -0.00113 0.00000 -0.00767 -0.00770 1.87227 A24 1.90259 -0.00134 0.00000 -0.00909 -0.00907 1.89352 A25 1.94808 -0.00037 0.00000 -0.00254 -0.00255 1.94553 A26 1.91092 0.00046 0.00000 0.00313 0.00308 1.91400 A27 2.12523 0.00237 0.00000 0.01606 0.01606 2.14128 A28 2.11601 -0.00075 0.00000 -0.00506 -0.00507 2.11094 A29 2.04195 -0.00162 0.00000 -0.01100 -0.01099 2.03096 A30 1.91335 0.00030 0.00000 0.00206 0.00206 1.91540 A31 1.92869 -0.00006 0.00000 -0.00042 -0.00042 1.92827 A32 1.92167 -0.00049 0.00000 -0.00332 -0.00332 1.91836 A33 1.90453 -0.00010 0.00000 -0.00066 -0.00066 1.90388 A34 1.89976 0.00009 0.00000 0.00060 0.00060 1.90036 A35 1.89544 0.00026 0.00000 0.00177 0.00177 1.89720 A36 1.99092 -0.00110 0.00000 -0.00748 -0.00749 1.98343 A37 2.11697 -0.00025 0.00000 -0.00170 -0.00170 2.11527 A38 2.17529 0.00135 0.00000 0.00919 0.00919 2.18448 A39 2.07854 -0.00023 0.00000 -0.00157 -0.00157 2.07697 A40 2.05042 -0.00085 0.00000 -0.00578 -0.00579 2.04464 A41 2.15420 0.00108 0.00000 0.00735 0.00736 2.16155 A42 2.12587 0.00034 0.00000 0.00232 0.00231 2.12819 A43 2.05761 0.00056 0.00000 0.00378 0.00378 2.06139 A44 2.09967 -0.00090 0.00000 -0.00609 -0.00609 2.09358 A45 2.00544 0.00004 0.00000 0.00024 0.00025 2.00569 A46 2.07391 0.00036 0.00000 0.00246 0.00245 2.07636 A47 2.20383 -0.00040 0.00000 -0.00270 -0.00270 2.20113 A48 2.04203 0.00021 0.00000 0.00140 0.00140 2.04344 A49 2.10936 0.00059 0.00000 0.00397 0.00397 2.11334 A50 2.13179 -0.00079 0.00000 -0.00537 -0.00537 2.12641 A51 2.06443 0.00039 0.00000 0.00264 0.00263 2.06706 A52 2.12592 -0.00011 0.00000 -0.00076 -0.00075 2.12517 A53 2.09283 -0.00028 0.00000 -0.00188 -0.00188 2.09095 A54 1.92745 -0.00134 0.00000 -0.00908 -0.00905 1.91840 A55 2.14740 -0.00045 0.00000 -0.00304 -0.00306 2.14434 A56 2.20834 0.00179 0.00000 0.01213 0.01211 2.22045 A57 1.91158 0.00278 0.00000 0.01886 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-0.00050 0.00000 -0.00340 -0.00337 -2.91501 D47 1.25851 0.00006 0.00000 0.00040 0.00041 1.25892 D48 -3.04058 -0.00043 0.00000 -0.00291 -0.00292 -3.04350 D49 0.10136 -0.00034 0.00000 -0.00232 -0.00233 0.09903 D50 1.18129 0.00007 0.00000 0.00044 0.00044 1.18173 D51 -1.95996 0.00015 0.00000 0.00103 0.00103 -1.95893 D52 -0.93577 -0.00019 0.00000 -0.00132 -0.00130 -0.93707 D53 2.20617 -0.00011 0.00000 -0.00073 -0.00071 2.20546 D54 1.10909 -0.00021 0.00000 -0.00140 -0.00140 1.10770 D55 -0.99072 -0.00024 0.00000 -0.00163 -0.00163 -0.99235 D56 -3.08458 -0.00021 0.00000 -0.00143 -0.00143 -3.08601 D57 -1.06107 0.00027 0.00000 0.00180 0.00181 -1.05926 D58 3.12231 0.00023 0.00000 0.00157 0.00157 3.12388 D59 1.02845 0.00026 0.00000 0.00177 0.00177 1.03022 D60 -3.12694 -0.00003 0.00000 -0.00021 -0.00021 -3.12715 D61 1.05644 -0.00007 0.00000 -0.00045 -0.00045 1.05599 D62 -1.03742 -0.00004 0.00000 -0.00025 -0.00025 -1.03767 D63 1.85938 0.00002 0.00000 0.00012 0.00012 1.85950 D64 -1.28786 0.00015 0.00000 0.00099 0.00099 -1.28687 D65 -2.25945 -0.00020 0.00000 -0.00137 -0.00138 -2.26083 D66 0.87649 -0.00007 0.00000 -0.00051 -0.00051 0.87598 D67 -0.17565 -0.00001 0.00000 -0.00007 -0.00006 -0.17571 D68 2.96030 0.00012 0.00000 0.00080 0.00080 2.96110 D69 0.00695 -0.00001 0.00000 -0.00010 -0.00010 0.00685 D70 3.14067 -0.00002 0.00000 -0.00014 -0.00014 3.14053 D71 -3.13497 -0.00010 0.00000 -0.00067 -0.00067 -3.13564 D72 -0.00126 -0.00010 0.00000 -0.00070 -0.00070 -0.00196 D73 3.14058 0.00001 0.00000 0.00010 0.00011 3.14069 D74 0.00696 0.00001 0.00000 0.00009 0.00009 0.00705 D75 -0.00068 0.00010 0.00000 0.00066 0.00066 -0.00002 D76 -3.13431 0.00010 0.00000 0.00065 0.00065 -3.13366 D77 3.13594 0.00005 0.00000 0.00033 0.00033 3.13627 D78 -0.00392 0.00003 0.00000 0.00022 0.00022 -0.00370 D79 0.00211 0.00005 0.00000 0.00034 0.00035 0.00245 D80 -3.13776 0.00004 0.00000 0.00024 0.00024 -3.13752 D81 0.00163 -0.00004 0.00000 -0.00027 -0.00028 0.00136 D82 -3.14031 -0.00002 0.00000 -0.00012 -0.00012 -3.14043 D83 3.13507 -0.00003 0.00000 -0.00022 -0.00022 3.13485 D84 -0.00687 -0.00001 0.00000 -0.00007 -0.00007 -0.00694 D85 0.00774 -0.00013 0.00000 -0.00088 -0.00088 0.00686 D86 -3.12855 0.00003 0.00000 0.00021 0.00021 -3.12834 D87 -3.13817 -0.00018 0.00000 -0.00125 -0.00125 -3.13941 D88 0.00873 -0.00002 0.00000 -0.00016 -0.00015 0.00858 D89 -2.96410 -0.00004 0.00000 -0.00028 -0.00028 -2.96438 D90 0.17555 -0.00001 0.00000 -0.00005 -0.00006 0.17550 D91 0.18196 0.00001 0.00000 0.00010 0.00010 0.18206 D92 -2.96157 0.00005 0.00000 0.00033 0.00033 -2.96125 D93 3.14089 -0.00001 0.00000 -0.00005 -0.00005 3.14084 D94 -0.00107 0.00001 0.00000 0.00009 0.00009 -0.00098 D95 -0.00246 0.00001 0.00000 0.00007 0.00007 -0.00238 D96 3.13877 0.00003 0.00000 0.00021 0.00021 3.13898 D97 3.14049 0.00000 0.00000 0.00002 0.00002 3.14052 D98 -0.00073 -0.00002 0.00000 -0.00012 -0.00012 -0.00085 D99 -0.00076 -0.00002 0.00000 -0.00013 -0.00013 -0.00088 D100 3.14121 -0.00004 0.00000 -0.00027 -0.00027 3.14094 D101 -3.13522 0.00002 0.00000 0.00012 0.00012 -3.13510 D102 0.01984 0.00001 0.00000 0.00004 0.00004 0.01988 D103 0.00831 -0.00001 0.00000 -0.00010 -0.00010 0.00821 D104 -3.11982 -0.00003 0.00000 -0.00018 -0.00018 -3.12000 D105 3.13806 -0.00005 0.00000 -0.00037 -0.00037 3.13769 D106 -0.00316 0.00001 0.00000 0.00005 0.00005 -0.00312 D107 -0.00543 -0.00002 0.00000 -0.00014 -0.00014 -0.00558 D108 3.13653 0.00004 0.00000 0.00027 0.00027 3.13680 D109 -0.00529 0.00003 0.00000 0.00019 0.00019 -0.00510 D110 -3.13961 0.00001 0.00000 0.00006 0.00006 -3.13955 D111 3.12300 0.00004 0.00000 0.00026 0.00026 3.12326 D112 -0.01133 0.00002 0.00000 0.00013 0.00013 -0.01119 D113 -0.00039 0.00004 0.00000 0.00029 0.00029 -0.00010 D114 -3.14047 0.00003 0.00000 0.00022 0.00022 -3.14025 D115 3.14083 -0.00002 0.00000 -0.00013 -0.00013 3.14070 D116 0.00074 -0.00003 0.00000 -0.00020 -0.00020 0.00054 D117 -0.00065 -0.00000 0.00000 -0.00002 -0.00002 -0.00067 D118 -3.13864 -0.00000 0.00000 -0.00003 -0.00003 -3.13867 D119 3.13371 0.00002 0.00000 0.00013 0.00013 3.13383 D120 -0.00428 0.00002 0.00000 0.00011 0.00011 -0.00417 D121 0.00348 -0.00003 0.00000 -0.00022 -0.00022 0.00326 D122 3.14148 -0.00003 0.00000 -0.00023 -0.00023 3.14125 D123 -3.13962 -0.00002 0.00000 -0.00015 -0.00015 -3.13977 D124 -0.00162 -0.00002 0.00000 -0.00016 -0.00016 -0.00177 Item Value Threshold Converged? Maximum Force 0.007364 0.000002 NO RMS Force 0.001250 0.000001 NO Maximum Displacement 0.132229 0.000006 NO RMS Displacement 0.032999 0.000004 NO Predicted change in Energy=-3.096989D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.764377 -1.534012 2.601512 2 9 0 -3.576237 -0.938829 1.738574 3 9 0 -6.936634 -1.011338 -1.500705 4 8 0 -0.800741 0.301153 -1.227642 5 7 0 -2.210434 2.016611 0.799716 6 7 0 1.579943 -1.028601 0.214799 7 7 0 -2.015746 2.782570 -0.306273 8 7 0 -3.835627 3.494686 0.798492 9 7 0 8.746982 0.755280 -1.733810 10 6 0 -1.512442 -0.183105 -0.121977 11 6 0 -0.872312 -1.535518 0.284529 12 6 0 -1.389777 0.836599 1.042357 13 6 0 -2.983529 -0.408826 -0.489663 14 6 0 -0.792111 -2.487443 -0.906673 15 6 0 0.495316 -1.342124 0.886371 16 6 0 -3.946265 -0.778611 0.449068 17 6 0 -3.428977 -0.250941 -1.808705 18 6 0 2.677939 -0.920771 1.053849 19 6 0 -5.277878 -0.987017 0.144666 20 6 0 -4.757819 -0.451382 -2.165182 21 6 0 -3.311671 2.449504 1.444359 22 6 0 2.419208 -1.154438 2.370282 23 6 0 -5.657331 -0.815852 -1.178006 24 6 0 3.982375 -0.570492 0.476874 25 6 0 -3.003082 3.652787 -0.267215 26 6 0 5.158326 -0.650999 1.228874 27 6 0 4.050062 -0.151477 -0.846861 28 6 0 6.389223 -0.307044 0.667748 29 6 0 5.269574 0.192088 -1.422306 30 6 0 6.443074 0.115354 -0.659983 31 6 0 7.708624 0.468726 -1.248382 32 1 0 -1.519894 -1.966407 1.053393 33 1 0 -0.344986 1.147752 1.122038 34 1 0 -1.716507 0.404120 1.987179 35 1 0 -0.135272 -2.068076 -1.669954 36 1 0 -1.784011 -2.646064 -1.336813 37 1 0 -0.390691 -3.452572 -0.585782 38 1 0 -1.043189 1.233693 -1.343530 39 1 0 -2.702598 0.028828 -2.562986 40 1 0 -5.988144 -1.269676 0.910016 41 1 0 -5.098857 -0.329604 -3.185766 42 1 0 -3.681248 1.987657 2.350418 43 1 0 3.097822 -1.120171 3.207736 44 1 0 -3.123449 4.417921 -1.021380 45 1 0 5.125862 -0.994536 2.255033 46 1 0 3.134644 -0.095624 -1.425737 47 1 0 7.298844 -0.371888 1.251201 48 1 0 5.316866 0.518925 -2.452975 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.465405 0.000000 3 F 8.741107 4.668025 0.000000 4 O 4.525466 4.247278 6.280636 0.000000 5 N 4.970200 3.388436 6.066084 3.006694 0.000000 6 N 2.572350 5.377373 8.687655 3.084888 4.897183 7 N 5.900608 4.523863 6.327365 2.912489 1.359341 8 N 7.049732 4.539503 5.933532 4.849166 2.196807 9 N 9.367916 12.914689 15.784521 9.571909 11.317008 10 C 3.798190 2.879587 5.657626 1.401256 2.485047 11 C 2.836752 3.127539 6.343330 2.380156 3.830614 12 C 3.562462 2.901288 6.375709 2.405527 1.457663 13 C 4.986803 2.365850 4.124593 2.411068 2.853580 14 C 3.954623 4.140881 6.347198 2.807020 5.020946 15 C 1.746689 4.179287 7.812902 2.974755 4.313895 16 C 5.233908 1.351079 3.577441 3.724456 3.308977 17 C 6.219365 3.616360 3.602323 2.747739 3.664764 18 C 2.536344 6.291573 9.948566 4.335840 5.708677 19 C 6.545544 2.332048 2.336516 4.856683 4.342820 20 C 7.374829 4.107681 2.345702 4.135669 4.622854 21 C 5.815631 3.411357 5.813019 4.249679 1.347473 22 C 1.713478 6.032487 10.126046 5.043002 5.827162 23 C 7.485910 3.585041 1.333779 4.983637 4.880096 24 C 3.974666 7.672039 11.105401 5.152022 6.719242 25 C 7.023263 5.043276 6.224821 4.123855 2.108010 26 C 4.687284 8.754156 12.404375 6.515484 7.848499 27 C 4.959678 8.091034 11.039672 4.886732 6.826831 28 C 6.073202 10.042720 13.519493 7.460428 8.909034 29 C 6.282303 9.461423 12.265639 6.074414 8.013538 30 C 6.753174 10.356205 13.453358 7.268398 8.979348 31 C 8.188724 11.758027 14.722019 8.511039 10.245895 32 H 2.793123 2.398736 6.064375 3.295774 4.050386 33 H 3.257512 3.895500 7.415543 2.538786 2.082956 34 H 3.207576 2.307360 6.435728 3.344294 2.062562 35 H 4.397728 4.973279 6.885047 2.500347 5.204828 36 H 4.820928 3.947750 5.408208 3.108830 5.146564 37 H 3.895368 4.676456 7.045998 3.830218 5.928155 38 H 5.146926 4.542637 6.308531 0.970486 2.562991 39 H 6.413612 4.494777 4.487477 2.339736 3.937165 40 H 6.966173 2.571626 2.603449 5.826340 5.008287 41 H 8.325905 5.190245 2.584882 4.765071 5.452685 42 H 5.677040 2.991604 5.867082 4.893274 2.137477 43 H 2.446168 6.836256 11.084745 6.073840 6.619331 44 H 7.979100 6.042940 6.651841 4.731310 3.149012 45 H 4.408359 8.717589 12.633672 6.995173 8.062642 46 H 4.889361 7.467247 10.113100 3.960293 6.163119 47 H 6.772971 10.900750 14.513123 8.497112 9.815046 48 H 7.105458 9.938884 12.385346 6.242914 8.335664 6 7 8 9 10 6 N 0.000000 7 N 5.265503 0.000000 8 N 7.080199 2.244901 0.000000 9 N 7.638440 11.044640 13.123984 0.000000 10 C 3.223527 3.013720 4.446414 10.427576 0.000000 11 C 2.505071 4.505815 5.860746 10.092188 1.550494 12 C 3.603201 2.448968 3.620370 10.510356 1.552584 13 C 4.658934 3.339947 4.197954 11.853604 1.533050 14 C 3.002092 5.443418 6.925059 10.109090 2.538621 15 C 1.313667 4.974026 6.493036 8.908111 2.528078 16 C 5.536818 4.120614 4.288986 12.970594 2.569867 17 C 5.457893 3.668340 4.581764 12.217695 2.553969 18 C 1.386084 6.131505 7.873247 6.885744 4.414296 19 C 6.858306 5.005461 4.753235 14.256962 3.859519 20 C 6.794462 4.629574 5.020483 13.565462 3.844363 21 C 6.126738 2.203421 1.335695 12.585002 3.552642 22 C 2.316528 6.506366 7.950336 7.780188 4.755282 23 C 7.373148 5.193236 5.079950 14.500401 4.323850 24 C 2.459721 6.916198 8.817611 5.417220 5.540911 25 C 6.569007 1.316676 1.361564 12.190589 4.117908 26 C 3.738416 8.100209 9.912776 4.861437 6.822233 27 C 2.828066 6.759800 8.842272 4.865177 5.609626 28 C 4.884156 9.007660 10.909528 3.529170 7.941998 29 C 4.217058 7.812299 9.936991 3.536465 6.915733 30 C 5.071876 8.876418 10.917817 2.621183 7.979271 31 C 6.476389 10.040160 12.108504 1.181500 9.312450 32 H 3.345401 4.964609 5.937266 10.981113 2.135817 33 H 3.043836 2.739369 4.218692 9.538017 2.163725 34 H 4.007568 3.317604 3.931317 11.110971 2.198867 35 H 2.752230 5.378157 7.122512 9.320400 2.801061 36 H 4.042261 5.530441 6.817438 11.073778 2.759663 37 H 3.224897 6.449490 7.877067 10.125268 3.487528 38 H 3.798314 2.102568 4.183068 9.809620 1.928654 39 H 5.212907 3.625964 4.959381 11.502528 2.723952 40 H 7.603774 5.803447 5.229236 15.106760 4.719910 41 H 7.527204 5.242392 5.665267 13.963968 4.719177 42 H 6.429526 3.234778 2.168743 13.140037 3.940642 43 H 3.357084 7.329954 8.670299 7.736227 5.763646 44 H 7.301687 2.100656 2.161364 12.443055 4.957188 45 H 4.091119 8.475222 10.128323 5.664383 7.097582 46 H 2.445179 6.005308 8.149982 5.684830 4.827302 47 H 5.849037 9.956803 11.795414 3.503983 8.919642 48 H 4.845250 7.968665 10.158509 3.512657 7.250230 11 12 13 14 15 11 C 0.000000 12 C 2.543425 0.000000 13 C 2.515163 2.537364 0.000000 14 C 1.526943 3.899381 3.049075 0.000000 15 C 1.506659 2.885262 3.855759 2.486811 0.000000 16 C 3.170043 3.081644 1.394567 3.834949 4.498491 17 C 3.545180 3.670100 1.401150 3.573326 4.884074 18 C 3.684298 4.431117 5.890394 4.282447 2.229222 19 C 4.441782 4.387341 2.449636 4.845482 5.831466 20 C 4.719491 4.826065 2.440753 4.632086 6.140099 21 C 4.814154 2.541013 3.466723 6.020712 5.401939 22 C 3.915315 4.498442 6.158310 4.777855 2.436920 23 C 5.055031 5.086514 2.790825 5.151525 6.511043 24 C 4.953408 5.582086 7.034497 5.327721 3.594814 25 C 5.635877 3.499807 4.067747 6.557417 6.206342 26 C 6.167881 6.717543 8.324772 6.583372 4.726376 27 C 5.236924 5.842712 7.047355 5.376518 4.130127 28 C 7.374679 7.871537 9.444493 7.668409 5.988099 29 C 6.604595 7.130001 8.327343 6.647540 5.520628 30 C 7.558595 8.048087 9.442702 7.693069 6.315955 31 C 8.944231 9.389553 10.754901 9.006564 7.737452 32 H 1.093701 2.806046 2.636154 2.154763 2.116293 33 H 2.859970 1.093048 3.461564 4.186911 2.638394 34 H 2.715488 1.089257 2.898443 4.194046 3.025443 35 H 2.155655 4.167439 3.501252 1.090827 2.731198 36 H 2.166392 4.236131 2.676142 1.092725 3.440659 37 H 2.159744 4.695316 3.999555 1.093427 2.721439 38 H 3.216878 2.443412 2.681768 3.755095 3.738220 39 H 3.729003 3.921032 2.137553 3.567205 4.899410 40 H 5.160779 5.059534 3.424598 5.637559 6.483907 41 H 5.600076 5.744068 3.427806 5.329033 6.993015 42 H 4.956892 2.878680 3.781005 6.243578 5.538462 43 H 4.947688 5.353164 7.152594 5.824892 3.494430 44 H 6.497418 4.482242 4.857961 7.289193 7.064919 45 H 6.336690 6.875841 8.581296 6.873686 4.841075 46 H 4.588463 5.237452 6.197287 4.627053 3.723661 47 H 8.310011 8.774747 10.428766 8.636871 6.882039 48 H 7.072523 7.569499 8.579736 6.982041 6.153217 16 17 18 19 20 16 C 0.000000 17 C 2.375618 0.000000 18 C 6.653274 6.777707 0.000000 19 C 1.381770 2.788530 8.007873 0.000000 20 C 2.756810 1.390350 8.116217 2.427501 0.000000 21 C 3.437156 4.229490 6.883798 4.167115 4.851316 22 C 6.659696 7.244411 1.361813 8.014146 8.519062 23 C 2.361463 2.383793 8.629538 1.386630 1.384369 24 C 7.931420 7.762353 1.468724 9.275567 9.131573 25 C 4.586932 4.218610 7.411926 5.183833 4.850318 26 C 9.138817 9.117494 2.501146 10.497751 10.482814 27 C 8.124899 7.541290 2.467232 9.417628 8.911042 28 C 10.348551 10.125859 3.781450 11.698600 11.502298 29 C 9.453888 8.718393 3.753182 10.728208 10.075442 30 C 10.486541 9.945407 4.264624 11.800144 11.315777 31 C 11.843717 11.174884 5.704276 13.141880 12.533926 32 H 2.768274 3.844349 4.326102 3.988412 4.810268 33 H 4.139200 4.478459 3.663538 5.463142 5.730282 34 H 2.955750 4.215494 4.683759 4.244230 5.217620 35 H 4.547158 3.764269 4.080389 5.559490 4.922081 36 H 3.369287 2.943672 5.347981 4.141777 3.787658 37 H 4.567613 4.580083 4.302893 5.522419 5.529326 38 H 3.961140 2.848247 4.923001 5.007881 4.160897 39 H 3.357251 1.083899 6.552359 3.872388 2.147739 40 H 2.150089 3.870219 8.674296 1.081727 3.411766 41 H 3.839543 2.165868 8.877070 3.399414 1.082926 42 H 3.367135 4.730038 7.111913 4.032773 5.243906 43 H 7.572719 8.277641 2.203473 8.919220 9.540787 44 H 5.462892 4.744629 8.152565 5.934188 5.262087 45 H 9.252655 9.500114 2.727748 10.615626 10.840685 46 H 7.356673 6.576618 2.652884 8.604143 7.935005 47 H 11.281016 11.156334 4.657573 12.640283 12.531604 48 H 9.793419 8.803269 4.618926 11.012003 10.125393 21 22 23 24 25 21 C 0.000000 22 C 6.832913 0.000000 23 C 4.800153 8.828107 0.000000 24 C 7.953585 2.523782 9.783801 0.000000 25 C 2.114853 7.711487 5.276677 8.196729 0.000000 26 C 9.022217 3.009823 11.081457 1.398158 9.347162 27 C 8.136946 3.743745 9.735735 1.390119 8.034628 28 C 10.114793 4.402013 12.197752 2.428735 10.235713 29 C 9.324777 4.931678 10.976014 2.417704 9.041433 30 C 10.248491 5.194842 12.147234 2.796045 10.094432 31 C 11.516129 6.611150 13.427727 4.235730 11.217913 32 H 4.781588 4.232022 4.839556 5.705780 5.959798 33 H 3.255714 3.807749 6.112852 4.700494 3.907774 34 H 2.650057 4.436215 5.199695 5.975629 4.158294 35 H 6.340109 4.866581 5.683591 4.879206 6.551357 36 H 6.002788 5.799530 4.286899 6.391296 6.504283 37 H 6.891160 4.681373 5.919504 5.344092 7.577083 38 H 3.794276 5.611039 5.051568 5.641387 3.294184 39 H 4.721171 7.209032 3.370772 7.368093 4.300458 40 H 4.613169 8.534003 2.162228 10.004385 5.875977 41 H 5.688192 9.384631 2.139960 9.794985 5.363734 42 H 1.082050 6.862122 4.920807 8.293697 3.175621 43 H 7.545441 1.078435 9.796941 2.922703 8.489844 44 H 3.160690 8.560117 5.816998 8.810321 1.081057 45 H 9.149348 2.713822 11.317904 2.156206 9.697375 46 H 7.501340 4.005333 8.824904 2.136369 7.284534 47 H 10.980920 5.067108 13.189414 3.411450 11.163927 48 H 9.662711 5.870295 11.128350 3.398780 9.155335 26 27 28 29 30 26 C 0.000000 27 C 2.405504 0.000000 28 C 1.395806 2.791042 0.000000 29 C 2.784228 1.391540 2.423029 0.000000 30 C 2.409493 2.415084 1.394342 1.401473 0.000000 31 C 3.727545 3.732418 2.452384 2.460842 1.439688 32 H 6.808797 6.158681 8.090510 7.542219 8.407036 33 H 5.790799 4.988085 6.904518 6.237809 7.093602 34 H 6.996544 6.449324 8.243149 7.776559 8.583100 35 H 6.199475 4.676308 7.150883 5.863620 7.004431 36 H 7.665447 6.363916 8.734474 7.603649 8.704508 37 H 6.475598 5.539465 7.578450 6.783945 7.709471 38 H 6.973386 5.301564 7.852379 6.398604 7.600135 39 H 8.754113 6.969649 9.654618 8.055019 9.341960 40 H 11.168179 10.251953 12.417107 11.589335 12.606283 41 H 11.171488 9.444835 12.117180 10.530257 11.823440 42 H 9.292924 8.635487 10.464770 9.877992 10.727065 43 H 2.895116 4.276084 4.236277 5.279756 5.260845 44 H 9.967215 8.507003 10.754969 9.405383 10.495763 45 H 1.082624 3.389667 2.142009 3.866724 3.385886 46 H 3.383886 1.084530 3.875521 2.154232 3.402440 47 H 2.158754 3.873633 1.082605 3.403475 2.149970 48 H 3.866505 2.152634 3.401630 1.082283 2.155466 31 32 33 34 35 31 C 0.000000 32 H 9.818024 0.000000 33 H 8.422624 3.329130 0.000000 34 H 9.965245 2.555388 1.783964 0.000000 35 H 8.254683 3.056818 4.263888 4.688995 0.000000 36 H 9.990989 2.498955 4.744447 4.511884 1.778593 37 H 9.022999 2.484085 4.907312 4.822031 1.776934 38 H 8.785696 4.026553 2.563962 3.497881 3.439847 39 H 10.503106 4.296271 4.515498 4.670891 3.433026 40 H 13.974339 4.524516 6.142812 4.712616 6.445913 41 H 12.977763 5.784338 6.583239 6.223986 5.473312 42 H 12.041083 4.689173 3.653082 2.549459 6.722076 43 H 6.606139 5.165328 4.620231 5.195285 5.928177 44 H 11.531759 6.901863 4.796676 5.209752 7.170635 45 H 4.591918 6.823089 5.983582 6.988991 6.651131 46 H 4.612075 5.595591 4.488314 5.952428 3.826560 47 H 2.668794 8.963915 7.794493 9.078568 8.165555 48 H 2.678446 8.075443 6.725526 8.318442 6.085352 36 37 38 39 40 36 H 0.000000 37 H 1.776470 0.000000 38 H 3.949858 4.791765 0.000000 39 H 3.082587 4.623245 2.385877 0.000000 40 H 4.961593 6.191439 5.983135 4.954055 0.000000 41 H 4.446663 6.219298 4.720823 2.501676 4.295346 42 H 6.218242 7.003222 4.601420 5.379247 4.243435 43 H 6.842044 5.656906 6.588071 8.262343 9.373187 44 H 7.196768 8.342803 3.817141 4.670953 6.654737 45 H 7.960857 6.674168 7.481434 9.249074 11.198477 46 H 5.541283 4.939899 4.384989 5.948295 9.489963 47 H 9.714317 8.484932 8.882569 10.711556 13.321654 48 H 7.854007 7.199680 6.495541 8.035178 11.929461 41 42 43 44 45 41 H 0.000000 42 H 6.166736 0.000000 43 H 10.425325 7.506622 0.000000 44 H 5.579049 4.193608 9.341311 0.000000 45 H 11.601263 9.298804 2.244187 10.396187 0.000000 46 H 8.422766 8.065717 4.745537 7.726533 4.280310 47 H 13.167818 11.284421 4.694310 11.693206 2.473302 48 H 10.475889 10.305135 6.297177 9.406941 4.948978 46 47 48 46 H 0.000000 47 H 4.958112 0.000000 48 H 2.488972 4.294497 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2878632 0.0613368 0.0595489 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3101.1796877745 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : TetraHydroFuran, Eps= 7.425700 Eps(inf)= 1.974025 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.75D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-44069.chk" B after Tr= 0.002516 0.002154 -0.000447 Rot= 1.000000 -0.000700 0.000158 -0.000233 Ang= -0.09 deg. ExpMin= 1.17D-01 ExpMax= 2.19D+04 ExpMxC= 3.30D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 1009 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 1009 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 41181075. Iteration 1 A*A^-1 deviation from unit magnitude is 3.11D-15 for 1100. Iteration 1 A*A^-1 deviation from orthogonality is 2.44D-15 for 1340 230. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 239. Iteration 1 A^-1*A deviation from orthogonality is 3.56D-15 for 1467 493. Error on total polarization charges = 0.00945 SCF Done: E(RM062X) = -1794.87705340 A.U. after 11 cycles NFock= 11 Conv=0.92D-08 -V/T= 2.0071 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.001233639 0.000278889 -0.002574746 2 9 0.001311959 0.000302880 0.000648191 3 9 -0.005238746 -0.000762168 -0.001404404 4 8 0.002339931 0.000024197 -0.002076666 5 7 -0.005402230 0.007047884 -0.005075310 6 7 -0.013240604 -0.004189611 0.011628604 7 7 0.009378093 -0.010240472 0.000404719 8 7 0.003565413 -0.007210058 0.005885004 9 7 -0.048113567 -0.013162066 0.022627573 10 6 -0.004290302 0.002970038 0.002843780 11 6 0.001909638 0.000184119 0.001246140 12 6 -0.002125742 0.002064051 -0.001973228 13 6 -0.002639805 0.001092850 -0.003496032 14 6 0.000566990 -0.001836559 -0.001415140 15 6 0.017010407 0.003701076 -0.006278919 16 6 0.002711319 0.000711969 -0.000275920 17 6 0.002708114 -0.000083653 0.004129101 18 6 -0.007127310 -0.000871474 -0.005570751 19 6 -0.000936321 0.000004586 -0.001215369 20 6 0.000391151 0.000182408 -0.000557781 21 6 -0.000447950 0.009922431 -0.012880386 22 6 -0.000527540 -0.001044583 0.005787448 23 6 0.003086118 0.000191738 0.002016782 24 6 0.001710258 -0.001328476 0.004764644 25 6 -0.004454374 -0.006524070 0.011644762 26 6 0.009304495 0.002003588 -0.002359628 27 6 0.004397202 0.003994983 -0.011185748 28 6 -0.008290175 -0.003330250 0.006966610 29 6 -0.002462456 -0.001007683 0.002380491 30 6 -0.000732454 0.001583980 -0.004992217 31 6 0.046286671 0.012682986 -0.022289143 32 1 -0.000362969 -0.000303473 0.000924101 33 1 -0.000248613 -0.000209698 -0.000045343 34 1 -0.000163456 0.000069553 0.000815403 35 1 -0.000137931 -0.000365889 -0.000001587 36 1 0.000349827 -0.000160966 0.000015360 37 1 -0.000344530 0.000797433 -0.000489019 38 1 -0.000314210 0.002737808 -0.000768758 39 1 -0.000150527 -0.000150314 0.000147841 40 1 -0.000523255 -0.000161203 0.000376772 41 1 -0.000062525 0.000007420 -0.000199588 42 1 0.000098132 0.000686648 -0.000708679 43 1 0.000570311 0.000016398 0.000999086 44 1 -0.000197429 -0.000358297 0.000700683 45 1 0.000602911 -0.000320334 0.001228449 46 1 0.000910972 0.000187591 -0.000136973 47 1 0.000497262 -0.000249645 0.001024997 48 1 0.000061487 0.000423437 -0.001235208 ------------------------------------------------------------------- Cartesian Forces: Max 0.048113567 RMS 0.007499995 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.054773896 RMS 0.004267538 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 -- RFO/linear search Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 67 68 69 63 ITU= 0 -1 0 0 0 -1 0 0 -1 0 -1 -1 0 0 -1 0 -1 0 0 -1 ITU= -1 0 -1 0 0 -1 -1 0 0 -1 0 -1 -1 0 0 -1 0 0 -1 -1 ITU= -1 0 -1 0 0 -1 -1 0 -1 -1 0 0 0 0 0 -1 0 0 0 0 ITU= 0 -1 1 1 0 1 0 0 0 Use linear search instead of GDIIS. Skip linear search -- no minimum in search direction. Steepest descent instead of Quadratic search. Steepest descent step scaled to max of 0.05000. Iteration 1 RMS(Cart)= 0.00905147 RMS(Int)= 0.00001149 Iteration 2 RMS(Cart)= 0.00002591 RMS(Int)= 0.00000201 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000201 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30076 -0.00131 0.00000 -0.00119 -0.00119 3.29957 R2 3.23800 -0.00073 0.00000 -0.00067 -0.00067 3.23734 R3 2.55317 0.00094 0.00000 0.00086 0.00086 2.55403 R4 2.52048 0.00548 0.00000 0.00500 0.00500 2.52548 R5 2.64799 0.00423 0.00000 0.00386 0.00386 2.65185 R6 1.83395 0.00280 0.00000 0.00256 0.00256 1.83651 R7 2.56878 -0.01191 0.00000 -0.01087 -0.01086 2.55792 R8 2.75458 -0.00682 0.00000 -0.00623 -0.00623 2.74836 R9 2.54636 -0.00453 0.00000 -0.00414 -0.00413 2.54223 R10 2.48247 -0.01814 0.00000 -0.01656 -0.01655 2.46592 R11 2.61932 -0.00405 0.00000 -0.00370 -0.00370 2.61562 R12 2.48816 0.00287 0.00000 0.00262 0.00261 2.49077 R13 2.52410 -0.01681 0.00000 -0.01535 -0.01535 2.50875 R14 2.57298 -0.00475 0.00000 -0.00433 -0.00434 2.56864 R15 2.23271 -0.05477 0.00000 -0.05000 -0.05000 2.18271 R16 2.93001 0.00297 0.00000 0.00271 0.00271 2.93272 R17 2.93396 -0.00406 0.00000 -0.00371 -0.00371 2.93025 R18 2.89704 -0.00087 0.00000 -0.00079 -0.00079 2.89625 R19 2.88550 0.00247 0.00000 0.00225 0.00225 2.88776 R20 2.84717 -0.00010 0.00000 -0.00009 -0.00009 2.84708 R21 2.06679 0.00099 0.00000 0.00090 0.00090 2.06769 R22 2.06556 -0.00030 0.00000 -0.00027 -0.00027 2.06529 R23 2.05840 0.00073 0.00000 0.00066 0.00066 2.05906 R24 2.63535 -0.00187 0.00000 -0.00170 -0.00170 2.63365 R25 2.64779 -0.00433 0.00000 -0.00395 -0.00395 2.64384 R26 2.06136 -0.00023 0.00000 -0.00021 -0.00021 2.06116 R27 2.06495 -0.00030 0.00000 -0.00028 -0.00028 2.06468 R28 2.06628 -0.00097 0.00000 -0.00089 -0.00089 2.06539 R29 2.61117 0.00217 0.00000 0.00198 0.00198 2.61314 R30 2.62738 0.00129 0.00000 0.00118 0.00118 2.62856 R31 2.04827 -0.00024 0.00000 -0.00022 -0.00022 2.04805 R32 2.57345 0.00513 0.00000 0.00468 0.00468 2.57814 R33 2.77549 0.00531 0.00000 0.00485 0.00485 2.78034 R34 2.62035 0.00011 0.00000 0.00010 0.00010 2.62045 R35 2.04417 0.00065 0.00000 0.00060 0.00060 2.04476 R36 2.61608 0.00156 0.00000 0.00143 0.00143 2.61751 R37 2.04643 0.00021 0.00000 0.00019 0.00019 2.04662 R38 2.04478 -0.00092 0.00000 -0.00084 -0.00084 2.04394 R39 2.03795 0.00114 0.00000 0.00104 0.00104 2.03898 R40 2.64214 0.00245 0.00000 0.00224 0.00224 2.64437 R41 2.62694 0.01019 0.00000 0.00931 0.00931 2.63625 R42 2.04290 -0.00072 0.00000 -0.00065 -0.00065 2.04225 R43 2.63769 -0.00880 0.00000 -0.00803 -0.00803 2.62966 R44 2.04586 0.00125 0.00000 0.00114 0.00114 2.04700 R45 2.62963 -0.00500 0.00000 -0.00457 -0.00457 2.62506 R46 2.04947 -0.00069 0.00000 -0.00063 -0.00063 2.04884 R47 2.63492 0.00536 0.00000 0.00489 0.00490 2.63982 R48 2.04583 0.00099 0.00000 0.00090 0.00090 2.04673 R49 2.64840 -0.00158 0.00000 -0.00144 -0.00144 2.64696 R50 2.04522 0.00131 0.00000 0.00119 0.00119 2.04641 R51 2.72062 -0.00186 0.00000 -0.00170 -0.00170 2.71892 A1 1.56272 -0.00116 0.00000 -0.00106 -0.00106 1.56166 A2 1.87487 0.00107 0.00000 0.00098 0.00098 1.87585 A3 2.10709 -0.00540 0.00000 -0.00493 -0.00493 2.10215 A4 1.90209 0.00546 0.00000 0.00499 0.00500 1.90709 A5 2.26601 -0.00011 0.00000 -0.00010 -0.00011 2.26590 A6 1.94244 0.00279 0.00000 0.00255 0.00255 1.94499 A7 1.81407 -0.01053 0.00000 -0.00961 -0.00961 1.80446 A8 1.80234 -0.00510 0.00000 -0.00466 -0.00467 1.79766 A9 1.87404 -0.00003 0.00000 -0.00002 -0.00002 1.87402 A10 1.90142 -0.00007 0.00000 -0.00007 -0.00007 1.90135 A11 1.92731 0.00061 0.00000 0.00056 0.00056 1.92787 A12 1.92158 0.00025 0.00000 0.00023 0.00023 1.92181 A13 1.90776 0.00061 0.00000 0.00055 0.00055 1.90831 A14 1.93091 -0.00132 0.00000 -0.00121 -0.00121 1.92970 A15 1.94006 0.00012 0.00000 0.00011 0.00011 1.94017 A16 1.94714 0.00035 0.00000 0.00032 0.00032 1.94746 A17 1.85824 -0.00011 0.00000 -0.00010 -0.00010 1.85814 A18 1.92194 -0.00036 0.00000 -0.00033 -0.00033 1.92161 A19 1.91124 0.00016 0.00000 0.00015 0.00015 1.91139 A20 1.88307 -0.00016 0.00000 -0.00015 -0.00015 1.88292 A21 1.94160 -0.00609 0.00000 -0.00556 -0.00556 1.93604 A22 1.89635 0.00172 0.00000 0.00157 0.00157 1.89792 A23 1.87227 0.00189 0.00000 0.00173 0.00173 1.87400 A24 1.89352 0.00122 0.00000 0.00111 0.00111 1.89463 A25 1.94553 0.00213 0.00000 0.00194 0.00194 1.94748 A26 1.91400 -0.00086 0.00000 -0.00078 -0.00079 1.91321 A27 2.14128 -0.00295 0.00000 -0.00269 -0.00269 2.13859 A28 2.11094 0.00161 0.00000 0.00147 0.00147 2.11241 A29 2.03096 0.00134 0.00000 0.00122 0.00122 2.03218 A30 1.91540 0.00038 0.00000 0.00035 0.00035 1.91575 A31 1.92827 0.00022 0.00000 0.00020 0.00020 1.92847 A32 1.91836 0.00016 0.00000 0.00014 0.00014 1.91850 A33 1.90388 -0.00024 0.00000 -0.00022 -0.00022 1.90366 A34 1.90036 -0.00029 0.00000 -0.00027 -0.00027 1.90009 A35 1.89720 -0.00024 0.00000 -0.00022 -0.00022 1.89699 A36 1.98343 0.00332 0.00000 0.00303 0.00303 1.98646 A37 2.11527 -0.00055 0.00000 -0.00050 -0.00051 2.11476 A38 2.18448 -0.00277 0.00000 -0.00252 -0.00253 2.18196 A39 2.07697 -0.00145 0.00000 -0.00132 -0.00132 2.07564 A40 2.04464 0.00149 0.00000 0.00136 0.00136 2.04600 A41 2.16155 -0.00004 0.00000 -0.00004 -0.00004 2.16152 A42 2.12819 -0.00003 0.00000 -0.00003 -0.00003 2.12816 A43 2.06139 0.00002 0.00000 0.00002 0.00002 2.06141 A44 2.09358 0.00001 0.00000 0.00001 0.00001 2.09359 A45 2.00569 -0.00095 0.00000 -0.00087 -0.00087 2.00482 A46 2.07636 -0.00034 0.00000 -0.00031 -0.00031 2.07605 A47 2.20113 0.00129 0.00000 0.00118 0.00118 2.20230 A48 2.04344 -0.00035 0.00000 -0.00032 -0.00032 2.04312 A49 2.11334 0.00030 0.00000 0.00028 0.00028 2.11361 A50 2.12641 0.00004 0.00000 0.00004 0.00004 2.12645 A51 2.06706 0.00027 0.00000 0.00024 0.00024 2.06730 A52 2.12517 -0.00013 0.00000 -0.00012 -0.00012 2.12505 A53 2.09095 -0.00013 0.00000 -0.00012 -0.00012 2.09083 A54 1.91840 0.00352 0.00000 0.00321 0.00322 1.92162 A55 2.14434 -0.00139 0.00000 -0.00127 -0.00127 2.14307 A56 2.22045 -0.00213 0.00000 -0.00194 -0.00195 2.21850 A57 1.93045 -0.00400 0.00000 -0.00365 -0.00365 1.92680 A58 2.10594 0.00181 0.00000 0.00165 0.00165 2.10759 A59 2.24678 0.00219 0.00000 0.00200 0.00200 2.24878 A60 2.06595 0.00070 0.00000 0.00064 0.00064 2.06659 A61 2.08207 0.00048 0.00000 0.00044 0.00044 2.08251 A62 2.13517 -0.00118 0.00000 -0.00108 -0.00108 2.13409 A63 2.11995 -0.00058 0.00000 -0.00053 -0.00053 2.11942 A64 2.08198 0.00123 0.00000 0.00112 0.00113 2.08311 A65 2.08125 -0.00065 0.00000 -0.00059 -0.00059 2.08065 A66 1.98777 0.00664 0.00000 0.00606 0.00605 1.99382 A67 2.13007 -0.00295 0.00000 -0.00269 -0.00268 2.12739 A68 2.16534 -0.00369 0.00000 -0.00337 -0.00337 2.16198 A69 2.10748 -0.00051 0.00000 -0.00047 -0.00047 2.10702 A70 2.09769 0.00092 0.00000 0.00084 0.00084 2.09853 A71 2.07794 -0.00040 0.00000 -0.00037 -0.00037 2.07757 A72 2.10700 -0.00050 0.00000 -0.00046 -0.00046 2.10654 A73 2.07452 0.00091 0.00000 0.00083 0.00083 2.07535 A74 2.10166 -0.00041 0.00000 -0.00037 -0.00037 2.10129 A75 2.08462 0.00089 0.00000 0.00082 0.00082 2.08544 A76 2.10544 -0.00109 0.00000 -0.00099 -0.00099 2.10444 A77 2.09311 0.00019 0.00000 0.00018 0.00018 2.09328 A78 2.08905 -0.00097 0.00000 -0.00089 -0.00089 2.08816 A79 2.10211 0.00050 0.00000 0.00045 0.00045 2.10256 A80 2.09203 0.00048 0.00000 0.00044 0.00044 2.09247 A81 2.09694 0.00174 0.00000 0.00159 0.00159 2.09853 A82 2.09149 -0.00037 0.00000 -0.00033 -0.00034 2.09115 A83 2.09475 -0.00137 0.00000 -0.00125 -0.00125 2.09349 A84 3.14293 -0.00021 0.00000 -0.00019 -0.00019 3.14274 A85 3.14580 -0.00026 0.00000 -0.00024 -0.00024 3.14556 D1 0.00846 -0.00007 0.00000 -0.00006 -0.00006 0.00840 D2 -3.13740 -0.00002 0.00000 -0.00002 -0.00002 -3.13742 D3 -0.00830 0.00012 0.00000 0.00011 0.00011 -0.00820 D4 3.12749 -0.00000 0.00000 -0.00000 -0.00000 3.12748 D5 -2.89561 0.00030 0.00000 0.00027 0.00027 -2.89534 D6 -0.81493 0.00054 0.00000 0.00049 0.00049 -0.81443 D7 1.30904 -0.00077 0.00000 -0.00070 -0.00070 1.30834 D8 3.03084 0.00003 0.00000 0.00003 0.00003 3.03087 D9 0.01205 0.00028 0.00000 0.00026 0.00026 0.01231 D10 -1.02789 0.00055 0.00000 0.00050 0.00050 -1.02739 D11 1.05543 -0.00055 0.00000 -0.00050 -0.00050 1.05493 D12 3.12335 0.00041 0.00000 0.00037 0.00037 3.12372 D13 1.96228 0.00054 0.00000 0.00050 0.00050 1.96278 D14 -2.23759 -0.00055 0.00000 -0.00050 -0.00051 -2.23809 D15 -0.16966 0.00040 0.00000 0.00037 0.00037 -0.16930 D16 -0.01518 -0.00062 0.00000 -0.00057 -0.00057 -0.01575 D17 3.12676 -0.00024 0.00000 -0.00022 -0.00022 3.12654 D18 -3.01921 0.00009 0.00000 0.00008 0.00008 -3.01913 D19 0.12273 0.00047 0.00000 0.00043 0.00043 0.12316 D20 -0.00610 0.00005 0.00000 0.00004 0.00004 -0.00605 D21 3.13996 -0.00000 0.00000 -0.00000 -0.00000 3.13996 D22 -0.00051 0.00001 0.00000 0.00001 0.00001 -0.00050 D23 -3.13778 0.00005 0.00000 0.00005 0.00005 -3.13773 D24 -0.00515 0.00001 0.00000 0.00001 0.00001 -0.00514 D25 3.13397 -0.00018 0.00000 -0.00016 -0.00016 3.13381 D26 0.01130 0.00048 0.00000 0.00044 0.00043 0.01173 D27 -3.13066 0.00007 0.00000 0.00007 0.00006 -3.13060 D28 -0.00369 -0.00030 0.00000 -0.00028 -0.00028 -0.00397 D29 3.14043 -0.00012 0.00000 -0.00011 -0.00011 3.14033 D30 -0.92653 -0.00021 0.00000 -0.00019 -0.00019 -0.92672 D31 1.22606 -0.00034 0.00000 -0.00031 -0.00031 1.22575 D32 -3.00687 -0.00041 0.00000 -0.00037 -0.00037 -3.00724 D33 -2.99423 -0.00025 0.00000 -0.00023 -0.00023 -2.99446 D34 -0.84164 -0.00037 0.00000 -0.00034 -0.00034 -0.84198 D35 1.20862 -0.00044 0.00000 -0.00041 -0.00041 1.20821 D36 1.16452 0.00084 0.00000 0.00077 0.00077 1.16529 D37 -2.96607 0.00072 0.00000 0.00065 0.00065 -2.96541 D38 -0.91581 0.00065 0.00000 0.00059 0.00059 -0.91522 D39 1.29177 -0.00040 0.00000 -0.00036 -0.00036 1.29141 D40 -0.79323 0.00039 0.00000 0.00035 0.00035 -0.79288 D41 -2.90249 -0.00068 0.00000 -0.00062 -0.00062 -2.90311 D42 -2.94061 -0.00033 0.00000 -0.00030 -0.00030 -2.94091 D43 1.25757 0.00046 0.00000 0.00042 0.00042 1.25799 D44 -0.85169 -0.00061 0.00000 -0.00055 -0.00055 -0.85224 D45 -0.83000 -0.00027 0.00000 -0.00024 -0.00024 -0.83025 D46 -2.91501 0.00052 0.00000 0.00047 0.00047 -2.91454 D47 1.25892 -0.00055 0.00000 -0.00050 -0.00050 1.25842 D48 -3.04350 0.00063 0.00000 0.00057 0.00057 -3.04293 D49 0.09903 0.00057 0.00000 0.00052 0.00052 0.09955 D50 1.18173 -0.00007 0.00000 -0.00006 -0.00006 1.18166 D51 -1.95893 -0.00013 0.00000 -0.00012 -0.00012 -1.95905 D52 -0.93707 0.00007 0.00000 0.00006 0.00006 -0.93701 D53 2.20546 0.00001 0.00000 0.00001 0.00001 2.20547 D54 1.10770 0.00010 0.00000 0.00009 0.00009 1.10779 D55 -0.99235 0.00002 0.00000 0.00002 0.00002 -0.99233 D56 -3.08601 0.00007 0.00000 0.00007 0.00007 -3.08594 D57 -1.05926 -0.00017 0.00000 -0.00015 -0.00015 -1.05942 D58 3.12388 -0.00025 0.00000 -0.00023 -0.00023 3.12365 D59 1.03022 -0.00020 0.00000 -0.00018 -0.00018 1.03004 D60 -3.12715 0.00014 0.00000 0.00013 0.00013 -3.12702 D61 1.05599 0.00006 0.00000 0.00005 0.00005 1.05604 D62 -1.03767 0.00011 0.00000 0.00010 0.00010 -1.03757 D63 1.85950 -0.00006 0.00000 -0.00005 -0.00005 1.85945 D64 -1.28687 0.00001 0.00000 0.00001 0.00001 -1.28687 D65 -2.26083 0.00008 0.00000 0.00007 0.00007 -2.26075 D66 0.87598 0.00014 0.00000 0.00013 0.00013 0.87612 D67 -0.17571 -0.00003 0.00000 -0.00002 -0.00002 -0.17574 D68 2.96110 0.00004 0.00000 0.00004 0.00004 2.96113 D69 0.00685 0.00007 0.00000 0.00006 0.00006 0.00691 D70 3.14053 -0.00000 0.00000 -0.00000 -0.00000 3.14053 D71 -3.13564 0.00012 0.00000 0.00011 0.00011 -3.13553 D72 -0.00196 0.00005 0.00000 0.00005 0.00005 -0.00192 D73 3.14069 -0.00002 0.00000 -0.00002 -0.00002 3.14067 D74 0.00705 0.00007 0.00000 0.00006 0.00006 0.00711 D75 -0.00002 -0.00007 0.00000 -0.00006 -0.00006 -0.00008 D76 -3.13366 0.00002 0.00000 0.00002 0.00002 -3.13365 D77 3.13627 -0.00009 0.00000 -0.00008 -0.00008 3.13619 D78 -0.00370 -0.00006 0.00000 -0.00006 -0.00006 -0.00376 D79 0.00245 -0.00001 0.00000 -0.00001 -0.00000 0.00245 D80 -3.13752 0.00002 0.00000 0.00002 0.00002 -3.13750 D81 0.00136 0.00004 0.00000 0.00004 0.00004 0.00140 D82 -3.14043 0.00005 0.00000 0.00004 0.00004 -3.14039 D83 3.13485 -0.00005 0.00000 -0.00004 -0.00004 3.13481 D84 -0.00694 -0.00004 0.00000 -0.00003 -0.00003 -0.00697 D85 0.00686 -0.00009 0.00000 -0.00008 -0.00008 0.00678 D86 -3.12834 0.00005 0.00000 0.00005 0.00005 -3.12829 D87 -3.13941 -0.00014 0.00000 -0.00012 -0.00012 -3.13954 D88 0.00858 0.00000 0.00000 0.00000 0.00000 0.00858 D89 -2.96438 0.00000 0.00000 0.00000 0.00000 -2.96438 D90 0.17550 0.00004 0.00000 0.00004 0.00004 0.17553 D91 0.18206 0.00005 0.00000 0.00005 0.00005 0.18211 D92 -2.96125 0.00009 0.00000 0.00008 0.00008 -2.96116 D93 3.14084 0.00001 0.00000 0.00001 0.00001 3.14085 D94 -0.00098 -0.00003 0.00000 -0.00002 -0.00002 -0.00100 D95 -0.00238 -0.00002 0.00000 -0.00002 -0.00002 -0.00240 D96 3.13898 -0.00005 0.00000 -0.00005 -0.00005 3.13893 D97 3.14052 -0.00002 0.00000 -0.00002 -0.00002 3.14049 D98 -0.00085 0.00001 0.00000 0.00001 0.00001 -0.00084 D99 -0.00088 -0.00003 0.00000 -0.00003 -0.00003 -0.00091 D100 3.14094 0.00000 0.00000 0.00000 0.00000 3.14094 D101 -3.13510 0.00003 0.00000 0.00003 0.00003 -3.13506 D102 0.01988 0.00003 0.00000 0.00003 0.00003 0.01991 D103 0.00821 -0.00001 0.00000 -0.00001 -0.00001 0.00820 D104 -3.12000 -0.00001 0.00000 -0.00001 -0.00001 -3.12001 D105 3.13769 -0.00006 0.00000 -0.00005 -0.00005 3.13764 D106 -0.00312 -0.00001 0.00000 -0.00001 -0.00001 -0.00313 D107 -0.00558 -0.00002 0.00000 -0.00002 -0.00002 -0.00559 D108 3.13680 0.00002 0.00000 0.00002 0.00002 3.13683 D109 -0.00510 0.00001 0.00000 0.00001 0.00001 -0.00509 D110 -3.13955 -0.00001 0.00000 -0.00001 -0.00001 -3.13956 D111 3.12326 0.00003 0.00000 0.00003 0.00003 3.12328 D112 -0.01119 0.00000 0.00000 0.00000 0.00000 -0.01119 D113 -0.00010 0.00004 0.00000 0.00003 0.00003 -0.00006 D114 -3.14025 0.00003 0.00000 0.00003 0.00003 -3.14022 D115 3.14070 -0.00001 0.00000 -0.00001 -0.00001 3.14069 D116 0.00054 -0.00001 0.00000 -0.00001 -0.00001 0.00053 D117 -0.00067 -0.00001 0.00000 -0.00001 -0.00001 -0.00068 D118 -3.13867 -0.00001 0.00000 -0.00001 -0.00001 -3.13869 D119 3.13383 0.00001 0.00000 0.00001 0.00001 3.13384 D120 -0.00417 0.00000 0.00000 0.00000 0.00000 -0.00417 D121 0.00326 -0.00002 0.00000 -0.00002 -0.00002 0.00324 D122 3.14125 -0.00001 0.00000 -0.00001 -0.00001 3.14124 D123 -3.13977 -0.00002 0.00000 -0.00001 -0.00001 -3.13978 D124 -0.00177 -0.00001 0.00000 -0.00001 -0.00001 -0.00178 Item Value Threshold Converged? Maximum Force 0.054774 0.000002 NO RMS Force 0.004268 0.000001 NO Maximum Displacement 0.067491 0.000006 NO RMS Displacement 0.009053 0.000004 NO Predicted change in Energy=-5.760418D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.761933 -1.537411 2.606768 2 9 0 -3.567074 -0.935367 1.738051 3 9 0 -6.935186 -1.004135 -1.500457 4 8 0 -0.793129 0.307107 -1.223932 5 7 0 -2.209501 2.011412 0.796056 6 7 0 1.574797 -1.030037 0.224882 7 7 0 -2.007282 2.767246 -0.308497 8 7 0 -3.836489 3.478613 0.788677 9 7 0 8.711267 0.751309 -1.731235 10 6 0 -1.508529 -0.179817 -0.119235 11 6 0 -0.868744 -1.534185 0.286778 12 6 0 -1.389052 0.836761 1.045548 13 6 0 -2.978774 -0.403811 -0.489590 14 6 0 -0.785768 -2.484944 -0.906691 15 6 0 0.497603 -1.342335 0.891892 16 6 0 -3.940083 -0.774124 0.449055 17 6 0 -3.423202 -0.244178 -1.806545 18 6 0 2.673521 -0.922627 1.059794 19 6 0 -5.273038 -0.982024 0.145423 20 6 0 -4.752660 -0.443647 -2.163701 21 6 0 -3.313010 2.442772 1.433234 22 6 0 2.416912 -1.158049 2.378892 23 6 0 -5.653262 -0.809223 -1.176869 24 6 0 3.978308 -0.570743 0.478070 25 6 0 -3.000052 3.633454 -0.271513 26 6 0 5.157202 -0.651625 1.227620 27 6 0 4.043531 -0.149003 -0.850096 28 6 0 6.382520 -0.307756 0.664790 29 6 0 5.260029 0.194525 -1.426106 30 6 0 6.433423 0.116645 -0.665140 31 6 0 7.697023 0.470467 -1.255255 32 1 0 -1.518299 -1.966380 1.053922 33 1 0 -0.345004 1.148917 1.128980 34 1 0 -1.718292 0.404604 1.990051 35 1 0 -0.127249 -2.064744 -1.667907 36 1 0 -1.776466 -2.642977 -1.339441 37 1 0 -0.385321 -3.450246 -0.586704 38 1 0 -1.034881 1.241272 -1.339517 39 1 0 -2.696619 0.036193 -2.560237 40 1 0 -5.983100 -1.265400 0.911142 41 1 0 -5.093356 -0.320337 -3.184322 42 1 0 -3.684280 1.982196 2.338715 43 1 0 3.095853 -1.124896 3.216833 44 1 0 -3.120632 4.396293 -1.027471 45 1 0 5.128345 -0.996127 2.254201 46 1 0 3.127695 -0.092429 -1.427617 47 1 0 7.293753 -0.373043 1.246559 48 1 0 5.306219 0.522649 -2.457078 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.456167 0.000000 3 F 8.740670 4.672991 0.000000 4 O 4.527110 4.244038 6.286548 0.000000 5 N 4.970135 3.378442 6.058019 2.998519 0.000000 6 N 2.567402 5.360735 8.683160 3.081247 4.888513 7 N 5.890449 4.508953 6.318886 2.892141 1.353593 8 N 7.043539 4.522954 5.910759 4.834365 2.190850 9 N 9.340686 12.870061 15.746312 9.528285 11.279992 10 C 3.798572 2.873669 5.660025 1.403299 2.476006 11 C 2.835749 3.121820 6.346407 2.382922 3.824690 12 C 3.563824 2.892021 6.374217 2.405451 1.454369 13 C 4.986518 2.364537 4.127401 2.412821 2.842177 14 C 3.954439 4.139023 6.353007 2.810026 5.014338 15 C 1.746059 4.171715 7.815629 2.977139 4.311057 16 C 5.229464 1.351534 3.581081 3.724416 3.297657 17 C 6.218130 3.614223 3.606280 2.749662 3.651615 18 C 2.534809 6.277358 9.944284 4.329585 5.702810 19 C 6.541219 2.334299 2.339262 4.858660 4.332348 20 C 7.373223 4.107441 2.348927 4.138198 4.610329 21 C 5.815857 3.401365 5.797229 4.239269 1.345288 22 C 1.713125 6.022321 10.125945 5.042953 5.827053 23 C 7.483374 3.586760 1.336424 4.986913 4.869076 24 C 3.976288 7.658544 11.099854 5.141404 6.712497 25 C 7.012480 5.023344 6.205063 4.103925 2.096591 26 C 4.690954 8.743800 12.401311 6.506589 7.845146 27 C 4.964521 8.077015 11.031158 4.872480 6.817449 28 C 6.072424 10.026974 13.510534 7.445486 8.900483 29 C 6.284627 9.444908 12.254206 6.057579 8.002059 30 C 6.753302 10.338859 13.441489 7.250626 8.968019 31 C 8.187935 11.739512 14.708369 8.491781 10.233358 32 H 2.791917 2.393428 6.065759 3.298974 4.045625 33 H 3.259681 3.885478 7.414854 2.538829 2.081126 34 H 3.209872 2.297177 6.433053 3.345911 2.061248 35 H 4.397905 4.970758 6.892092 2.503235 5.198262 36 H 4.820612 3.948818 5.415175 3.111798 5.139183 37 H 3.895304 4.674682 7.051180 3.832762 5.921940 38 H 5.150027 4.541055 6.315168 0.971838 2.556074 39 H 6.413716 4.491871 4.491199 2.341449 3.924726 40 H 6.960216 2.574856 2.605866 5.828132 4.999079 41 H 8.324806 5.190140 2.587532 4.767470 5.440320 42 H 5.676997 2.981058 5.850282 4.884377 2.134391 43 H 2.447352 6.827687 11.085538 6.074142 6.621433 44 H 7.968114 6.022792 6.628661 4.709279 3.137366 45 H 4.413938 8.710936 12.634330 6.989969 8.063216 46 H 4.895004 7.453317 10.104360 3.946387 6.152765 47 H 6.772783 10.886475 14.505416 8.483135 9.808181 48 H 7.108932 9.922714 12.373286 6.226488 8.323782 6 7 8 9 10 6 N 0.000000 7 N 5.247394 0.000000 8 N 7.065961 2.248518 0.000000 9 N 7.611097 10.998885 13.085653 0.000000 10 C 3.216860 2.994956 4.430329 10.387963 0.000000 11 C 2.495775 4.489202 5.847013 10.053481 1.551929 12 C 3.597614 2.437707 3.610445 10.475412 1.550621 13 C 4.651627 3.321475 4.176464 11.812410 1.532630 14 C 2.994909 5.425444 6.909789 10.067119 2.540882 15 C 1.304906 4.960246 6.483560 8.872904 2.529504 16 C 5.525364 4.104986 4.267534 12.928159 2.566829 17 C 5.451997 3.649336 4.556880 12.175468 2.552868 18 C 1.384128 6.115333 7.862865 6.859029 4.408108 19 C 6.848464 4.992818 4.730193 14.215733 3.858122 20 C 6.788659 4.613970 4.993999 13.523767 3.843675 21 C 6.116467 2.200872 1.327573 12.548233 3.541791 22 C 2.316312 6.496421 7.945592 7.756140 4.754646 23 C 7.366037 5.180576 5.054658 14.459678 4.323604 24 C 2.460065 6.898416 8.807089 5.387927 5.533080 25 C 6.551625 1.318057 1.359266 12.148767 4.097422 26 C 3.739292 8.085676 9.906463 4.832642 6.816787 27 C 2.833098 6.738707 8.828357 4.834742 5.600042 28 C 4.881538 8.988421 10.898628 3.505084 7.930934 29 C 4.219744 7.789849 9.921549 3.509154 6.903725 30 C 5.070825 8.854286 10.903555 2.593825 7.966210 31 C 6.474873 10.017240 12.093325 1.155041 9.298151 32 H 3.336358 4.950000 5.923876 10.944722 2.137334 33 H 3.041524 2.729194 4.211147 9.505523 2.162721 34 H 4.002305 3.308914 3.921682 11.078983 2.198780 35 H 2.747768 5.360098 7.107888 9.276504 2.803439 36 H 4.034804 5.512407 6.800473 11.030287 2.761856 37 H 3.218408 6.431591 7.862017 10.085184 3.489388 38 H 3.796921 2.082585 4.169401 9.766315 1.932078 39 H 5.209485 3.606130 4.936069 11.460301 2.723364 40 H 7.592638 5.792830 5.208511 15.065646 4.718257 41 H 7.522673 5.227561 5.638834 13.922195 4.718633 42 H 6.418701 3.230535 2.159872 13.104547 3.930612 43 H 3.357735 7.322480 8.668657 7.715983 5.763927 44 H 7.284263 2.100063 2.157077 12.400606 4.936046 45 H 4.092308 8.464489 10.126169 5.636893 7.095608 46 H 2.453845 5.983156 8.134135 5.655118 4.818098 47 H 5.846531 9.939259 11.786738 3.484361 8.909708 48 H 4.850490 7.946189 10.142079 3.489052 7.238768 11 12 13 14 15 11 C 0.000000 12 C 2.543195 0.000000 13 C 2.516489 2.534341 0.000000 14 C 1.528135 3.899861 3.051944 0.000000 15 C 1.506610 2.886440 3.856749 2.487468 0.000000 16 C 3.168146 3.075471 1.393666 3.835969 4.495779 17 C 3.545614 3.666147 1.399061 3.575868 4.884693 18 C 3.676847 4.427205 5.883723 4.274878 2.222379 19 C 4.441021 4.382186 2.449739 4.847814 5.829865 20 C 4.720055 4.822093 2.439448 4.634997 6.140810 21 C 4.806764 2.535978 3.451376 6.012037 5.398227 22 C 3.913305 4.499159 6.157149 4.776281 2.434929 23 C 5.055635 5.082508 2.790985 5.154953 6.511307 24 C 4.945577 5.577781 7.026038 5.317720 3.589138 25 C 5.617709 3.485894 4.043206 6.537683 6.192380 26 C 6.162477 6.715793 8.318913 6.575350 4.722463 27 C 5.228925 5.837649 7.036167 5.364881 4.127005 28 C 7.363957 7.864618 9.432690 7.654675 5.979480 29 C 6.594260 7.122626 8.313419 6.633325 5.515048 30 C 7.546724 8.039660 9.428210 7.677456 6.307689 31 C 8.931342 9.380012 10.738866 8.989644 7.728399 32 H 1.094177 2.806132 2.637620 2.156273 2.116493 33 H 2.860532 1.092903 3.459403 4.188457 2.640555 34 H 2.716942 1.089608 2.896717 4.196451 3.027860 35 H 2.156873 4.168179 3.504044 1.090718 2.732194 36 H 2.167479 4.236371 2.679861 1.092579 3.441206 37 H 2.160546 4.695759 4.002024 1.092958 2.721964 38 H 3.221118 2.444912 2.684658 3.759533 3.742021 39 H 3.729975 3.918205 2.135602 3.569552 4.901080 40 H 5.159332 5.053952 3.424961 5.639509 6.481188 41 H 5.600831 5.740431 3.426370 5.331834 6.994199 42 H 4.950012 2.872695 3.766972 6.236134 5.534794 43 H 4.946794 5.355087 7.152526 5.824102 3.493356 44 H 6.478335 4.468337 4.832229 7.267572 7.050349 45 H 6.334456 6.877265 8.579312 6.869101 4.839372 46 H 4.581412 5.232679 6.185936 4.616350 3.722872 47 H 8.300349 8.768987 10.418252 8.624110 6.874080 48 H 7.063249 7.562652 8.565655 6.968617 6.149517 16 17 18 19 20 16 C 0.000000 17 C 2.373972 0.000000 18 C 6.643404 6.770984 0.000000 19 C 1.382817 2.788635 7.999212 0.000000 20 C 2.756083 1.390973 8.109778 2.427488 0.000000 21 C 3.422024 4.210464 6.877784 4.150830 4.831350 22 C 6.654551 7.242926 1.364291 8.009662 8.517527 23 C 2.362169 2.385149 8.622693 1.386681 1.385124 24 C 7.921056 7.752965 1.471290 9.266456 9.122768 25 C 4.563948 4.191826 7.397275 5.161679 4.824393 26 C 9.131362 9.110187 2.504052 10.491435 10.476148 27 C 8.112747 7.528344 2.474490 9.406563 8.898615 28 C 10.335385 10.112553 3.780314 11.686591 11.489607 29 C 9.439098 8.702626 3.757359 10.714451 10.060081 30 C 10.471129 9.929052 4.265249 11.785810 11.299915 31 C 11.826916 11.156794 5.704011 13.126085 12.516209 32 H 2.766293 3.844075 4.319816 3.986526 4.809668 33 H 4.133398 4.475860 3.661635 5.458370 5.727603 34 H 2.949648 4.212099 4.681339 4.238114 5.213499 35 H 4.548069 3.767889 4.072972 5.562337 4.926275 36 H 3.372324 2.946891 5.340254 4.146034 3.791330 37 H 4.568453 4.582097 4.296084 5.524301 5.531745 38 H 3.962450 2.851097 4.918475 5.010994 4.164146 39 H 3.355393 1.083782 6.546936 3.872376 2.148207 40 H 2.151463 3.870632 8.664680 1.082042 3.412319 41 H 3.838931 2.166445 8.871283 3.399605 1.083027 42 H 3.351649 4.712545 7.106002 4.015131 5.224739 43 H 7.568886 8.276961 2.207282 8.915846 9.540095 44 H 5.439195 4.715132 8.137554 5.910568 5.232548 45 H 9.249012 9.496528 2.730965 10.613006 10.837774 46 H 7.344392 6.563602 2.661338 8.592912 7.922447 47 H 11.269249 11.144110 4.656551 12.629632 12.520021 48 H 9.778617 8.787151 4.624750 10.998078 10.109444 21 22 23 24 25 21 C 0.000000 22 C 6.833168 0.000000 23 C 4.781724 8.825691 0.000000 24 C 7.947133 2.529033 9.775625 0.000000 25 C 2.102814 7.702379 5.253244 8.181360 0.000000 26 C 9.020092 3.015142 11.075763 1.399342 9.335421 27 C 8.127090 3.753722 9.724735 1.395043 8.015847 28 C 10.107384 4.403089 12.186190 2.425750 10.219709 29 C 9.312756 4.938702 10.962187 2.419572 9.021544 30 C 10.237529 5.198398 12.132892 2.794105 10.075383 31 C 11.503860 6.613522 13.411707 4.232892 11.198199 32 H 4.775509 4.230228 4.838735 5.700184 5.942264 33 H 3.252029 3.809534 6.109734 4.698078 3.896612 34 H 2.647130 4.437678 5.194877 5.973997 4.145244 35 H 6.331180 4.865330 5.688081 4.867531 6.532409 36 H 5.992790 5.797881 4.291693 6.380825 6.483148 37 H 6.883253 4.679897 5.922373 5.335405 7.557445 38 H 3.784391 5.612324 5.055732 5.631970 3.274914 39 H 4.703124 7.208981 3.371969 7.358963 4.274414 40 H 4.599184 8.527955 2.162563 9.994986 5.856280 41 H 5.668000 9.383775 2.140648 9.786261 5.338430 42 H 1.081604 6.862018 4.901860 8.288230 3.163560 43 H 7.548709 1.078984 9.795473 2.930296 8.483544 44 H 3.147749 8.550930 5.790849 8.793921 1.080711 45 H 9.151857 2.719124 11.315928 2.158281 9.689328 46 H 7.489619 4.016251 8.813732 2.141021 7.264163 47 H 10.975750 5.067741 13.179092 3.409082 11.149842 48 H 9.649482 5.878728 11.114092 3.402050 9.134985 26 27 28 29 30 26 C 0.000000 27 C 2.410352 0.000000 28 C 1.391556 2.791228 0.000000 29 C 2.787257 1.389124 2.425720 0.000000 30 C 2.408635 2.411714 1.396933 1.400710 0.000000 31 C 3.724843 3.727721 2.453594 2.458511 1.438788 32 H 6.805957 6.153218 8.082413 7.534306 8.397860 33 H 5.790160 4.986038 6.899054 6.233436 7.087421 34 H 6.997809 6.447598 8.239352 7.772465 8.578078 35 H 6.189216 4.662004 7.134814 5.846839 6.986159 36 H 7.657090 6.350726 8.720049 7.587567 8.687490 37 H 6.468664 5.530128 7.566053 6.771922 7.695723 38 H 6.965281 5.287974 7.838021 6.381933 7.582555 39 H 8.746625 6.956184 9.641051 8.038629 9.324995 40 H 11.161684 10.241173 12.405093 11.575925 12.592250 41 H 11.164628 9.431896 12.104196 10.514228 11.806942 42 H 9.292112 8.627259 10.458794 9.867639 10.717805 43 H 2.903465 4.288400 4.240616 5.289745 5.267876 44 H 9.954368 8.486248 10.737864 9.383456 10.475048 45 H 1.083228 3.395747 2.138466 3.870355 3.385859 46 H 3.388493 1.084198 3.875361 2.151556 3.398959 47 H 2.154720 3.874288 1.083081 3.406069 2.152802 48 H 3.870158 2.151253 3.405004 1.082914 2.155567 31 32 33 34 35 31 C 0.000000 32 H 9.807787 0.000000 33 H 8.415407 3.329764 0.000000 34 H 9.959142 2.556932 1.783637 0.000000 35 H 8.235097 3.058275 4.265865 4.691455 0.000000 36 H 9.972343 2.500524 4.745591 4.514050 1.778246 37 H 9.007955 2.485387 4.908920 4.824557 1.776294 38 H 8.766265 4.031287 2.564749 3.500440 3.444035 39 H 10.484244 4.296613 4.514263 4.668830 3.436837 40 H 13.958950 4.521748 6.137141 4.705480 6.448367 41 H 12.959185 5.783875 6.581043 6.220188 5.477654 42 H 12.030628 4.683313 3.648092 2.544695 6.714403 43 H 6.611771 5.164947 4.622646 5.198111 5.927258 44 H 11.510242 6.883551 4.785378 5.196688 7.149510 45 H 4.589693 6.823484 5.985389 6.993444 6.644256 46 H 4.607095 5.590616 4.487401 5.950721 3.813453 47 H 2.670807 8.957014 7.789788 9.076038 8.150291 48 H 2.676387 8.068236 6.722228 8.314724 6.069594 36 37 38 39 40 36 H 0.000000 37 H 1.775832 0.000000 38 H 3.954407 4.795727 0.000000 39 H 3.084636 4.625169 2.388252 0.000000 40 H 4.965743 6.192917 5.986128 4.954349 0.000000 41 H 4.449720 6.221700 4.723679 2.502188 4.296232 42 H 6.209735 6.996616 4.593220 5.363034 4.227223 43 H 6.841323 5.656211 6.589540 8.262893 9.368209 44 H 7.173243 8.321320 3.794981 4.641080 6.633755 45 H 7.956305 6.670379 7.477039 9.245245 11.195558 46 H 5.528459 4.931872 4.371906 5.934813 9.479042 47 H 9.700973 8.473383 8.869045 10.698912 13.311034 48 H 7.838031 7.188591 6.478805 8.018273 11.915987 41 42 43 44 45 41 H 0.000000 42 H 6.147446 0.000000 43 H 10.425222 7.509682 0.000000 44 H 5.548896 4.180523 9.335006 0.000000 45 H 11.598164 9.302683 2.252613 10.387164 0.000000 46 H 8.409735 8.055577 4.757932 7.703916 4.286613 47 H 13.155834 11.280832 4.697832 11.678065 2.468313 48 H 10.459000 10.293638 6.308200 9.384067 4.953227 46 47 48 46 H 0.000000 47 H 4.958428 0.000000 48 H 2.486781 4.297613 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2887040 0.0615280 0.0597243 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3104.9437877157 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : TetraHydroFuran, Eps= 7.425700 Eps(inf)= 1.974025 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.75D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-44069.chk" B after Tr= -0.001045 -0.000815 0.000498 Rot= 1.000000 0.000134 -0.000019 0.000039 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= 1009 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 1009 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= 41225547. Iteration 1 A*A^-1 deviation from unit magnitude is 4.00D-15 for 2041. Iteration 1 A*A^-1 deviation from orthogonality is 2.34D-15 for 1310 824. Iteration 1 A^-1*A deviation from unit magnitude is 4.00D-15 for 3483. Iteration 1 A^-1*A deviation from orthogonality is 2.11D-15 for 2272 86. Error on total polarization charges = 0.00944 SCF Done: E(RM062X) = -1794.87949437 A.U. after 11 cycles NFock= 11 Conv=0.30D-08 -V/T= 2.0070 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.001423200 0.000075708 -0.001325194 2 9 0.000714747 0.000196920 0.000369012 3 9 -0.002901869 -0.000407027 -0.000804679 4 8 0.001534286 0.000170475 -0.001404622 5 7 -0.002642908 0.003227594 -0.002172076 6 7 -0.006565528 -0.002157446 0.006711148 7 7 0.005654793 -0.005791870 -0.000126767 8 7 0.001604083 -0.002435532 0.002316260 9 7 0.006311149 0.001870091 -0.002848139 10 6 -0.002858523 0.002038220 0.001729720 11 6 0.001082669 0.000016904 0.000845797 12 6 -0.001487263 0.000893273 -0.000840756 13 6 -0.001617472 0.000820798 -0.002482648 14 6 0.000410501 -0.001201759 -0.000958808 15 6 0.008925976 0.001770998 -0.003338809 16 6 0.001424467 0.000296783 0.000159516 17 6 0.001660467 -0.000023179 0.002547663 18 6 -0.003920557 -0.000433463 -0.003591009 19 6 -0.000482726 0.000029272 -0.000781612 20 6 0.000040923 0.000056487 -0.000218242 21 6 0.000177927 0.004004304 -0.006483295 22 6 0.000230990 -0.000549348 0.003368590 23 6 0.001981094 0.000134291 0.001151653 24 6 0.001050630 -0.000625240 0.002315293 25 6 -0.003321654 -0.002819723 0.006149458 26 6 0.005312458 0.001193632 -0.001506864 27 6 0.002140094 0.002082400 -0.006015252 28 6 -0.004956426 -0.001779335 0.003459263 29 6 -0.000844901 -0.000603234 0.001775866 30 6 -0.001175713 0.000738576 -0.002458777 31 6 -0.006694242 -0.002002199 0.002701573 32 1 -0.000267586 -0.000182965 0.000588868 33 1 -0.000117481 -0.000163304 -0.000077442 34 1 -0.000003321 0.000041458 0.000497973 35 1 -0.000090202 -0.000257400 -0.000003996 36 1 0.000228350 -0.000138666 0.000003523 37 1 -0.000228701 0.000522508 -0.000345625 38 1 -0.000126523 0.001406191 -0.000390543 39 1 -0.000114790 -0.000106394 0.000041767 40 1 -0.000350670 -0.000103766 0.000247177 41 1 -0.000029290 0.000001995 -0.000132071 42 1 0.000195476 0.000263412 -0.000323476 43 1 0.000382186 0.000021608 0.000581930 44 1 -0.000176569 -0.000121579 0.000404053 45 1 0.000333665 -0.000225697 0.000860214 46 1 0.000530197 0.000103452 -0.000006345 47 1 0.000391949 -0.000146272 0.000641802 48 1 0.000079037 0.000298050 -0.000831072 ------------------------------------------------------------------- Cartesian Forces: Max 0.008925976 RMS 0.002300971 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.009353229 RMS 0.001430979 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 -- RFO/linear search Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 67 68 69 70 63 ITU= 0 0 -1 0 0 0 -1 0 0 -1 0 -1 -1 0 0 -1 0 -1 0 0 ITU= -1 -1 0 -1 0 0 -1 -1 0 0 -1 0 -1 -1 0 0 -1 0 0 -1 ITU= -1 -1 0 -1 0 0 -1 -1 0 -1 -1 0 0 0 0 0 -1 0 0 0 ITU= 0 0 -1 1 1 0 1 0 0 0 Use linear search instead of GDIIS. Skip linear search -- no minimum in search direction. Steepest descent instead of Quadratic search. Steepest descent step scaled to max of 0.05000. Iteration 1 RMS(Cart)= 0.02661851 RMS(Int)= 0.00012466 Iteration 2 RMS(Cart)= 0.00030979 RMS(Int)= 0.00001874 Iteration 3 RMS(Cart)= 0.00000006 RMS(Int)= 0.00001874 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29957 -0.00072 0.00000 -0.00386 -0.00385 3.29572 R2 3.23734 0.00043 0.00000 0.00227 0.00227 3.23960 R3 2.55403 0.00053 0.00000 0.00281 0.00281 2.55684 R4 2.52548 0.00304 0.00000 0.01624 0.01624 2.54171 R5 2.65185 0.00268 0.00000 0.01432 0.01432 2.66617 R6 1.83651 0.00143 0.00000 0.00764 0.00764 1.84414 R7 2.55792 -0.00566 0.00000 -0.03024 -0.03018 2.52774 R8 2.74836 -0.00376 0.00000 -0.02009 -0.02009 2.72827 R9 2.54223 -0.00255 0.00000 -0.01365 -0.01356 2.52866 R10 2.46592 -0.00935 0.00000 -0.05000 -0.04999 2.41592 R11 2.61562 -0.00246 0.00000 -0.01316 -0.01316 2.60246 R12 2.49077 0.00262 0.00000 0.01399 0.01394 2.50471 R13 2.50875 -0.00736 0.00000 -0.03932 -0.03933 2.46942 R14 2.56864 -0.00279 0.00000 -0.01489 -0.01498 2.55366 R15 2.18271 0.00717 0.00000 0.03833 0.03833 2.22104 R16 2.93272 0.00209 0.00000 0.01116 0.01116 2.94388 R17 2.93025 -0.00242 0.00000 -0.01295 -0.01295 2.91730 R18 2.89625 -0.00047 0.00000 -0.00249 -0.00249 2.89376 R19 2.88776 0.00170 0.00000 0.00908 0.00908 2.89684 R20 2.84708 0.00026 0.00000 0.00137 0.00137 2.84845 R21 2.06769 0.00065 0.00000 0.00345 0.00345 2.07114 R22 2.06529 -0.00016 0.00000 -0.00088 -0.00088 2.06441 R23 2.05906 0.00041 0.00000 0.00222 0.00222 2.06128 R24 2.63365 -0.00080 0.00000 -0.00428 -0.00428 2.62936 R25 2.64384 -0.00266 0.00000 -0.01423 -0.01424 2.62961 R26 2.06116 -0.00015 0.00000 -0.00082 -0.00082 2.06034 R27 2.06468 -0.00019 0.00000 -0.00101 -0.00101 2.06366 R28 2.06539 -0.00064 0.00000 -0.00345 -0.00345 2.06194 R29 2.61314 0.00113 0.00000 0.00603 0.00603 2.61918 R30 2.62856 0.00071 0.00000 0.00379 0.00379 2.63235 R31 2.04805 -0.00013 0.00000 -0.00071 -0.00071 2.04734 R32 2.57814 0.00319 0.00000 0.01706 0.01705 2.59519 R33 2.78034 0.00316 0.00000 0.01691 0.01691 2.79725 R34 2.62045 -0.00002 0.00000 -0.00013 -0.00013 2.62032 R35 2.04476 0.00043 0.00000 0.00231 0.00231 2.04707 R36 2.61751 0.00071 0.00000 0.00379 0.00379 2.62129 R37 2.04662 0.00013 0.00000 0.00072 0.00072 2.04734 R38 2.04394 -0.00045 0.00000 -0.00243 -0.00243 2.04151 R39 2.03898 0.00069 0.00000 0.00371 0.00371 2.04270 R40 2.64437 0.00137 0.00000 0.00731 0.00730 2.65167 R41 2.63625 0.00541 0.00000 0.02892 0.02891 2.66516 R42 2.04225 -0.00035 0.00000 -0.00185 -0.00185 2.04040 R43 2.62966 -0.00497 0.00000 -0.02657 -0.02657 2.60309 R44 2.04700 0.00088 0.00000 0.00470 0.00470 2.05170 R45 2.62506 -0.00249 0.00000 -0.01329 -0.01329 2.61177 R46 2.04884 -0.00044 0.00000 -0.00235 -0.00235 2.04649 R47 2.63982 0.00267 0.00000 0.01425 0.01426 2.65408 R48 2.04673 0.00068 0.00000 0.00366 0.00366 2.05038 R49 2.64696 -0.00128 0.00000 -0.00686 -0.00686 2.64010 R50 2.04641 0.00088 0.00000 0.00472 0.00472 2.05114 R51 2.71892 -0.00031 0.00000 -0.00166 -0.00166 2.71726 A1 1.56166 -0.00062 0.00000 -0.00333 -0.00332 1.55834 A2 1.87585 0.00058 0.00000 0.00312 0.00312 1.87897 A3 2.10215 -0.00273 0.00000 -0.01460 -0.01467 2.08749 A4 1.90709 0.00280 0.00000 0.01495 0.01508 1.92217 A5 2.26590 -0.00009 0.00000 -0.00050 -0.00056 2.26534 A6 1.94499 0.00195 0.00000 0.01043 0.01044 1.95543 A7 1.80446 -0.00542 0.00000 -0.02895 -0.02892 1.77554 A8 1.79766 -0.00274 0.00000 -0.01465 -0.01476 1.78290 A9 1.87402 -0.00016 0.00000 -0.00085 -0.00085 1.87317 A10 1.90135 0.00003 0.00000 0.00018 0.00018 1.90154 A11 1.92787 0.00041 0.00000 0.00221 0.00221 1.93008 A12 1.92181 0.00015 0.00000 0.00079 0.00080 1.92261 A13 1.90831 0.00049 0.00000 0.00261 0.00261 1.91092 A14 1.92970 -0.00090 0.00000 -0.00482 -0.00482 1.92488 A15 1.94017 0.00011 0.00000 0.00060 0.00060 1.94077 A16 1.94746 0.00022 0.00000 0.00119 0.00119 1.94865 A17 1.85814 -0.00009 0.00000 -0.00050 -0.00050 1.85764 A18 1.92161 -0.00027 0.00000 -0.00142 -0.00142 1.92019 A19 1.91139 0.00011 0.00000 0.00060 0.00060 1.91199 A20 1.88292 -0.00009 0.00000 -0.00046 -0.00046 1.88246 A21 1.93604 -0.00364 0.00000 -0.01947 -0.01946 1.91658 A22 1.89792 0.00105 0.00000 0.00562 0.00560 1.90352 A23 1.87400 0.00117 0.00000 0.00624 0.00626 1.88026 A24 1.89463 0.00064 0.00000 0.00343 0.00343 1.89806 A25 1.94748 0.00132 0.00000 0.00704 0.00705 1.95452 A26 1.91321 -0.00053 0.00000 -0.00282 -0.00286 1.91035 A27 2.13859 -0.00188 0.00000 -0.01006 -0.01006 2.12853 A28 2.11241 0.00102 0.00000 0.00548 0.00548 2.11789 A29 2.03218 0.00086 0.00000 0.00459 0.00459 2.03676 A30 1.91575 0.00026 0.00000 0.00140 0.00140 1.91715 A31 1.92847 0.00017 0.00000 0.00092 0.00092 1.92939 A32 1.91850 0.00012 0.00000 0.00066 0.00066 1.91916 A33 1.90366 -0.00017 0.00000 -0.00091 -0.00091 1.90274 A34 1.90009 -0.00021 0.00000 -0.00115 -0.00115 1.89894 A35 1.89699 -0.00019 0.00000 -0.00099 -0.00100 1.89599 A36 1.98646 0.00161 0.00000 0.00862 0.00864 1.99510 A37 2.11476 -0.00028 0.00000 -0.00152 -0.00153 2.11323 A38 2.18196 -0.00133 0.00000 -0.00710 -0.00711 2.17485 A39 2.07564 -0.00073 0.00000 -0.00391 -0.00392 2.07173 A40 2.04600 0.00088 0.00000 0.00468 0.00468 2.05067 A41 2.16152 -0.00014 0.00000 -0.00077 -0.00077 2.16075 A42 2.12816 -0.00008 0.00000 -0.00045 -0.00045 2.12770 A43 2.06141 0.00010 0.00000 0.00052 0.00053 2.06194 A44 2.09359 -0.00001 0.00000 -0.00008 -0.00007 2.09351 A45 2.00482 -0.00074 0.00000 -0.00397 -0.00398 2.00084 A46 2.07605 -0.00013 0.00000 -0.00068 -0.00067 2.07538 A47 2.20230 0.00087 0.00000 0.00465 0.00465 2.20696 A48 2.04312 -0.00025 0.00000 -0.00131 -0.00131 2.04181 A49 2.11361 0.00021 0.00000 0.00114 0.00114 2.11475 A50 2.12645 0.00003 0.00000 0.00017 0.00017 2.12662 A51 2.06730 0.00014 0.00000 0.00076 0.00076 2.06806 A52 2.12505 -0.00008 0.00000 -0.00044 -0.00043 2.12462 A53 2.09083 -0.00006 0.00000 -0.00032 -0.00032 2.09051 A54 1.92162 0.00197 0.00000 0.01054 0.01061 1.93223 A55 2.14307 -0.00097 0.00000 -0.00517 -0.00520 2.13787 A56 2.21850 -0.00101 0.00000 -0.00538 -0.00541 2.21309 A57 1.92680 -0.00220 0.00000 -0.01175 -0.01176 1.91503 A58 2.10759 0.00103 0.00000 0.00550 0.00551 2.11310 A59 2.24878 0.00117 0.00000 0.00624 0.00625 2.25503 A60 2.06659 0.00036 0.00000 0.00192 0.00192 2.06851 A61 2.08251 0.00017 0.00000 0.00089 0.00090 2.08340 A62 2.13409 -0.00053 0.00000 -0.00282 -0.00282 2.13128 A63 2.11942 -0.00028 0.00000 -0.00150 -0.00149 2.11793 A64 2.08311 0.00075 0.00000 0.00399 0.00400 2.08711 A65 2.08065 -0.00047 0.00000 -0.00249 -0.00250 2.07815 A66 1.99382 0.00338 0.00000 0.01807 0.01797 2.01178 A67 2.12739 -0.00140 0.00000 -0.00746 -0.00741 2.11998 A68 2.16198 -0.00199 0.00000 -0.01062 -0.01056 2.15141 A69 2.10702 -0.00028 0.00000 -0.00151 -0.00151 2.10550 A70 2.09853 0.00051 0.00000 0.00273 0.00274 2.10126 A71 2.07757 -0.00023 0.00000 -0.00122 -0.00122 2.07634 A72 2.10654 -0.00033 0.00000 -0.00179 -0.00180 2.10474 A73 2.07535 0.00049 0.00000 0.00261 0.00261 2.07796 A74 2.10129 -0.00015 0.00000 -0.00082 -0.00081 2.10048 A75 2.08544 0.00064 0.00000 0.00344 0.00345 2.08889 A76 2.10444 -0.00068 0.00000 -0.00362 -0.00363 2.10082 A77 2.09328 0.00003 0.00000 0.00018 0.00018 2.09346 A78 2.08816 -0.00042 0.00000 -0.00225 -0.00225 2.08591 A79 2.10256 0.00026 0.00000 0.00137 0.00137 2.10393 A80 2.09247 0.00016 0.00000 0.00088 0.00088 2.09334 A81 2.09853 0.00086 0.00000 0.00460 0.00461 2.10315 A82 2.09115 -0.00014 0.00000 -0.00074 -0.00074 2.09041 A83 2.09349 -0.00072 0.00000 -0.00386 -0.00387 2.08963 A84 3.14274 -0.00016 0.00000 -0.00085 -0.00085 3.14189 A85 3.14556 -0.00026 0.00000 -0.00138 -0.00138 3.14417 D1 0.00840 -0.00008 0.00000 -0.00042 -0.00042 0.00797 D2 -3.13742 -0.00002 0.00000 -0.00012 -0.00012 -3.13754 D3 -0.00820 0.00010 0.00000 0.00056 0.00055 -0.00764 D4 3.12748 -0.00000 0.00000 -0.00003 -0.00003 3.12746 D5 -2.89534 0.00023 0.00000 0.00126 0.00125 -2.89408 D6 -0.81443 0.00034 0.00000 0.00182 0.00182 -0.81261 D7 1.30834 -0.00049 0.00000 -0.00264 -0.00264 1.30569 D8 3.03087 0.00001 0.00000 0.00007 0.00004 3.03091 D9 0.01231 0.00019 0.00000 0.00103 0.00102 0.01333 D10 -1.02739 0.00042 0.00000 0.00225 0.00224 -1.02515 D11 1.05493 -0.00033 0.00000 -0.00176 -0.00178 1.05315 D12 3.12372 0.00026 0.00000 0.00141 0.00141 3.12513 D13 1.96278 0.00036 0.00000 0.00193 0.00193 1.96471 D14 -2.23809 -0.00039 0.00000 -0.00208 -0.00208 -2.24018 D15 -0.16930 0.00020 0.00000 0.00109 0.00110 -0.16819 D16 -0.01575 -0.00044 0.00000 -0.00236 -0.00238 -0.01813 D17 3.12654 -0.00011 0.00000 -0.00058 -0.00060 3.12594 D18 -3.01913 -0.00003 0.00000 -0.00014 -0.00015 -3.01929 D19 0.12316 0.00030 0.00000 0.00163 0.00163 0.12478 D20 -0.00605 0.00005 0.00000 0.00029 0.00029 -0.00576 D21 3.13996 -0.00001 0.00000 -0.00005 -0.00005 3.13991 D22 -0.00050 0.00001 0.00000 0.00005 0.00005 -0.00044 D23 -3.13773 0.00005 0.00000 0.00027 0.00027 -3.13746 D24 -0.00514 0.00004 0.00000 0.00024 0.00024 -0.00490 D25 3.13381 -0.00014 0.00000 -0.00075 -0.00075 3.13306 D26 0.01173 0.00038 0.00000 0.00203 0.00201 0.01374 D27 -3.13060 0.00003 0.00000 0.00015 0.00013 -3.13046 D28 -0.00397 -0.00026 0.00000 -0.00141 -0.00141 -0.00538 D29 3.14033 -0.00008 0.00000 -0.00041 -0.00041 3.13992 D30 -0.92672 -0.00011 0.00000 -0.00061 -0.00061 -0.92733 D31 1.22575 -0.00022 0.00000 -0.00115 -0.00115 1.22460 D32 -3.00724 -0.00025 0.00000 -0.00136 -0.00136 -3.00860 D33 -2.99446 -0.00014 0.00000 -0.00077 -0.00077 -2.99523 D34 -0.84198 -0.00025 0.00000 -0.00131 -0.00131 -0.84329 D35 1.20821 -0.00028 0.00000 -0.00152 -0.00152 1.20669 D36 1.16529 0.00056 0.00000 0.00302 0.00302 1.16831 D37 -2.96541 0.00046 0.00000 0.00248 0.00248 -2.96294 D38 -0.91522 0.00042 0.00000 0.00227 0.00227 -0.91295 D39 1.29141 -0.00021 0.00000 -0.00111 -0.00110 1.29031 D40 -0.79288 0.00029 0.00000 0.00154 0.00154 -0.79134 D41 -2.90311 -0.00031 0.00000 -0.00164 -0.00165 -2.90475 D42 -2.94091 -0.00029 0.00000 -0.00157 -0.00156 -2.94247 D43 1.25799 0.00020 0.00000 0.00108 0.00108 1.25906 D44 -0.85224 -0.00039 0.00000 -0.00210 -0.00211 -0.85435 D45 -0.83025 -0.00017 0.00000 -0.00092 -0.00091 -0.83116 D46 -2.91454 0.00032 0.00000 0.00173 0.00173 -2.91281 D47 1.25842 -0.00027 0.00000 -0.00145 -0.00146 1.25696 D48 -3.04293 0.00035 0.00000 0.00188 0.00188 -3.04105 D49 0.09955 0.00032 0.00000 0.00169 0.00170 0.10124 D50 1.18166 0.00000 0.00000 0.00001 0.00000 1.18166 D51 -1.95905 -0.00003 0.00000 -0.00018 -0.00018 -1.95922 D52 -0.93701 0.00007 0.00000 0.00040 0.00040 -0.93661 D53 2.20547 0.00004 0.00000 0.00021 0.00021 2.20569 D54 1.10779 0.00007 0.00000 0.00037 0.00037 1.10816 D55 -0.99233 0.00000 0.00000 0.00002 0.00002 -0.99231 D56 -3.08594 0.00005 0.00000 0.00024 0.00024 -3.08569 D57 -1.05942 -0.00010 0.00000 -0.00056 -0.00056 -1.05998 D58 3.12365 -0.00017 0.00000 -0.00092 -0.00092 3.12273 D59 1.03004 -0.00013 0.00000 -0.00069 -0.00069 1.02935 D60 -3.12702 0.00009 0.00000 0.00049 0.00049 -3.12653 D61 1.05604 0.00003 0.00000 0.00013 0.00013 1.05618 D62 -1.03757 0.00007 0.00000 0.00036 0.00036 -1.03720 D63 1.85945 -0.00007 0.00000 -0.00035 -0.00035 1.85910 D64 -1.28687 0.00001 0.00000 0.00003 0.00003 -1.28684 D65 -2.26075 0.00004 0.00000 0.00024 0.00024 -2.26052 D66 0.87612 0.00012 0.00000 0.00062 0.00062 0.87674 D67 -0.17574 -0.00003 0.00000 -0.00013 -0.00013 -0.17587 D68 2.96113 0.00005 0.00000 0.00025 0.00025 2.96138 D69 0.00691 0.00006 0.00000 0.00032 0.00032 0.00723 D70 3.14053 -0.00000 0.00000 -0.00001 -0.00001 3.14052 D71 -3.13553 0.00009 0.00000 0.00050 0.00050 -3.13503 D72 -0.00192 0.00003 0.00000 0.00017 0.00017 -0.00175 D73 3.14067 -0.00002 0.00000 -0.00008 -0.00008 3.14059 D74 0.00711 0.00005 0.00000 0.00027 0.00027 0.00738 D75 -0.00008 -0.00005 0.00000 -0.00025 -0.00025 -0.00034 D76 -3.13365 0.00002 0.00000 0.00011 0.00010 -3.13354 D77 3.13619 -0.00007 0.00000 -0.00035 -0.00035 3.13583 D78 -0.00376 -0.00005 0.00000 -0.00026 -0.00026 -0.00402 D79 0.00245 0.00000 0.00000 0.00001 0.00001 0.00246 D80 -3.13750 0.00002 0.00000 0.00010 0.00010 -3.13740 D81 0.00140 0.00003 0.00000 0.00016 0.00016 0.00155 D82 -3.14039 0.00004 0.00000 0.00020 0.00020 -3.14019 D83 3.13481 -0.00004 0.00000 -0.00020 -0.00020 3.13461 D84 -0.00697 -0.00003 0.00000 -0.00016 -0.00016 -0.00713 D85 0.00678 -0.00008 0.00000 -0.00043 -0.00043 0.00635 D86 -3.12829 0.00004 0.00000 0.00022 0.00022 -3.12807 D87 -3.13954 -0.00013 0.00000 -0.00069 -0.00069 -3.14023 D88 0.00858 -0.00001 0.00000 -0.00003 -0.00003 0.00855 D89 -2.96438 -0.00001 0.00000 -0.00005 -0.00005 -2.96443 D90 0.17553 0.00003 0.00000 0.00014 0.00014 0.17568 D91 0.18211 0.00004 0.00000 0.00022 0.00022 0.18233 D92 -2.96116 0.00008 0.00000 0.00042 0.00042 -2.96074 D93 3.14085 0.00001 0.00000 0.00003 0.00003 3.14088 D94 -0.00100 -0.00002 0.00000 -0.00011 -0.00011 -0.00111 D95 -0.00240 -0.00001 0.00000 -0.00007 -0.00007 -0.00247 D96 3.13893 -0.00004 0.00000 -0.00021 -0.00021 3.13872 D97 3.14049 -0.00002 0.00000 -0.00011 -0.00011 3.14039 D98 -0.00084 0.00001 0.00000 0.00004 0.00004 -0.00080 D99 -0.00091 -0.00003 0.00000 -0.00015 -0.00015 -0.00106 D100 3.14094 -0.00000 0.00000 -0.00000 -0.00000 3.14094 D101 -3.13506 0.00003 0.00000 0.00016 0.00016 -3.13490 D102 0.01991 0.00002 0.00000 0.00012 0.00012 0.02003 D103 0.00820 -0.00001 0.00000 -0.00004 -0.00004 0.00816 D104 -3.12001 -0.00001 0.00000 -0.00008 -0.00008 -3.12009 D105 3.13764 -0.00005 0.00000 -0.00029 -0.00029 3.13735 D106 -0.00313 -0.00001 0.00000 -0.00004 -0.00004 -0.00317 D107 -0.00559 -0.00002 0.00000 -0.00010 -0.00010 -0.00570 D108 3.13683 0.00003 0.00000 0.00015 0.00015 3.13697 D109 -0.00509 0.00002 0.00000 0.00009 0.00009 -0.00500 D110 -3.13956 -0.00001 0.00000 -0.00003 -0.00003 -3.13959 D111 3.12328 0.00003 0.00000 0.00016 0.00016 3.12344 D112 -0.01119 0.00001 0.00000 0.00004 0.00004 -0.01115 D113 -0.00006 0.00003 0.00000 0.00018 0.00018 0.00011 D114 -3.14022 0.00003 0.00000 0.00017 0.00017 -3.14005 D115 3.14069 -0.00001 0.00000 -0.00007 -0.00007 3.14062 D116 0.00053 -0.00002 0.00000 -0.00008 -0.00008 0.00045 D117 -0.00068 -0.00001 0.00000 -0.00004 -0.00004 -0.00071 D118 -3.13869 -0.00001 0.00000 -0.00007 -0.00007 -3.13876 D119 3.13384 0.00001 0.00000 0.00006 0.00006 3.13391 D120 -0.00417 0.00001 0.00000 0.00003 0.00003 -0.00414 D121 0.00324 -0.00002 0.00000 -0.00010 -0.00010 0.00314 D122 3.14124 -0.00001 0.00000 -0.00006 -0.00006 3.14119 D123 -3.13978 -0.00002 0.00000 -0.00009 -0.00009 -3.13987 D124 -0.00178 -0.00001 0.00000 -0.00005 -0.00005 -0.00183 Item Value Threshold Converged? Maximum Force 0.009353 0.000002 NO RMS Force 0.001431 0.000001 NO Maximum Displacement 0.129199 0.000006 NO RMS Displacement 0.026635 0.000004 NO Predicted change in Energy=-2.179946D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.750496 -1.552025 2.625760 2 9 0 -3.540054 -0.923599 1.737462 3 9 0 -6.933624 -0.976417 -1.497652 4 8 0 -0.769722 0.325903 -1.210690 5 7 0 -2.210000 1.992478 0.783480 6 7 0 1.558334 -1.036705 0.260660 7 7 0 -1.982939 2.717429 -0.317487 8 7 0 -3.844433 3.428576 0.750702 9 7 0 8.691026 0.765357 -1.763554 10 6 0 -1.499066 -0.169878 -0.109402 11 6 0 -0.860165 -1.531950 0.294845 12 6 0 -1.390901 0.835505 1.057100 13 6 0 -2.966620 -0.386678 -0.489141 14 6 0 -0.767020 -2.478920 -0.907021 15 6 0 0.502438 -1.345704 0.911846 16 6 0 -3.923214 -0.758467 0.450377 17 6 0 -3.407694 -0.220657 -1.798432 18 6 0 2.659185 -0.931008 1.081349 19 6 0 -5.260548 -0.963520 0.149528 20 6 0 -4.739477 -0.415917 -2.157066 21 6 0 -3.321465 2.418829 1.394552 22 6 0 2.408425 -1.173231 2.409673 23 6 0 -5.642993 -0.784594 -1.171236 24 6 0 3.965426 -0.573278 0.483958 25 6 0 -2.995040 3.572823 -0.290378 26 6 0 5.154131 -0.655577 1.225033 27 6 0 4.022761 -0.141942 -0.857583 28 6 0 6.360856 -0.311516 0.656760 29 6 0 5.230499 0.202025 -1.434844 30 6 0 6.402665 0.120116 -0.679094 31 6 0 7.661744 0.476382 -1.275236 32 1 0 -1.516848 -1.968764 1.055884 33 1 0 -0.349341 1.150508 1.153764 34 1 0 -1.729159 0.404562 2.000324 35 1 0 -0.102524 -2.055957 -1.660857 36 1 0 -1.753228 -2.635077 -1.349252 37 1 0 -0.370062 -3.444703 -0.590381 38 1 0 -1.008302 1.265235 -1.325033 39 1 0 -2.680744 0.061300 -2.550635 40 1 0 -5.970335 -1.248959 0.916464 41 1 0 -5.079528 -0.287104 -3.177625 42 1 0 -3.698521 1.962170 2.298091 43 1 0 3.088157 -1.144265 3.249657 44 1 0 -3.115377 4.327924 -1.052720 45 1 0 5.137441 -1.003951 2.253203 46 1 0 3.105785 -0.082629 -1.430670 47 1 0 7.277609 -0.378572 1.233235 48 1 0 5.273565 0.535254 -2.466943 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.426376 0.000000 3 F 8.739540 4.688824 0.000000 4 O 4.533876 4.234099 6.306510 0.000000 5 N 4.972125 3.344044 6.027482 2.971294 0.000000 6 N 2.551833 5.309170 8.672292 3.072689 4.863089 7 N 5.861962 4.461447 6.288607 2.826500 1.337624 8 N 7.031045 4.473005 5.831138 4.788265 2.175965 9 N 9.364207 12.833900 15.723682 9.487072 11.261686 10 C 3.801575 2.853880 5.666759 1.410878 2.445087 11 C 2.833337 3.103713 6.356774 2.392997 3.805577 12 C 3.570234 2.859405 6.366444 2.405916 1.443737 13 C 4.987744 2.361116 4.135458 2.419662 2.802218 14 C 3.955064 4.135460 6.374431 2.821215 4.993334 15 C 1.744020 4.147475 7.825412 2.986272 4.303168 16 C 5.215898 1.353022 3.592337 3.725522 3.257877 17 C 6.215831 3.607518 3.618540 2.757365 3.605372 18 C 2.532580 6.233867 9.933544 4.311691 5.687219 19 C 6.527688 2.341629 2.347883 4.866243 4.294842 20 C 7.369259 4.106544 2.358658 4.147876 4.565681 21 C 5.819314 3.367075 5.739359 4.204642 1.338110 22 C 1.714325 5.991543 10.128170 5.045300 5.830615 23 C 7.475482 3.591963 1.345017 4.998353 4.828923 24 C 3.985102 7.617495 11.085062 5.109011 6.693931 25 C 6.985482 4.962558 6.137226 4.042462 2.065659 26 C 4.707193 8.713396 12.394749 6.479822 7.838214 27 C 4.982944 8.033766 11.006744 4.828194 6.789414 28 C 6.073875 9.978505 13.484316 7.398568 8.876036 29 C 6.295684 9.394315 12.221235 6.005685 7.967918 30 C 6.757598 10.285268 13.406306 7.195004 8.934364 31 C 8.191309 11.684030 14.669181 8.433056 10.197459 32 H 2.789092 2.377032 6.070153 3.310748 4.030646 33 H 3.268042 3.850101 7.409899 2.539161 2.075590 34 H 3.219952 2.261072 6.421012 3.352211 2.057522 35 H 4.399623 4.964616 6.917801 2.514172 5.177458 36 H 4.821033 3.955970 5.441478 3.123121 5.115804 37 H 3.896337 4.671580 7.070780 3.842132 5.902186 38 H 5.161307 4.536478 6.337527 0.975879 2.533533 39 H 6.416485 4.482879 4.502513 2.348929 3.881671 40 H 6.941405 2.585761 2.613458 5.835353 4.966359 41 H 8.322769 5.189719 2.595214 4.776927 5.396392 42 H 5.678968 2.943991 5.788683 4.854563 2.123832 43 H 2.453605 6.802103 11.090592 6.077773 6.632621 44 H 7.940402 5.961875 6.550802 4.641467 3.105744 45 H 4.436718 8.693178 12.640422 6.975790 8.069916 46 H 4.915398 7.410227 10.079340 3.903184 6.120956 47 H 6.776380 10.843114 14.483588 8.439704 9.789733 48 H 7.123939 9.873456 12.338563 6.176028 8.288093 6 7 8 9 10 6 N 0.000000 7 N 5.193110 0.000000 8 N 7.026291 2.260955 0.000000 9 N 7.630215 10.946928 13.059554 0.000000 10 C 3.199380 2.934957 4.380570 10.365755 0.000000 11 C 2.468921 4.437656 5.806934 10.036926 1.557836 12 C 3.582942 2.404503 3.582976 10.469301 1.543769 13 C 4.632488 3.260763 4.106572 11.783549 1.531312 14 C 2.975018 5.369176 6.864184 10.035617 2.550248 15 C 1.278452 4.919086 6.458715 8.869460 2.536047 16 C 5.491883 4.054151 4.198540 12.897387 2.556616 17 C 5.437575 3.585453 4.472776 12.138882 2.549168 18 C 1.377162 6.067714 7.836603 6.881442 4.391841 19 C 6.820180 4.950779 4.653740 14.187858 3.853006 20 C 6.774452 4.560747 4.902688 13.488094 3.841058 21 C 6.085956 2.193603 1.306763 12.530265 3.504913 22 C 2.315070 6.469831 7.938958 7.787491 4.756149 23 C 7.346632 5.137028 4.967844 14.429737 4.321747 24 C 2.461447 6.845007 8.779515 5.401347 5.511396 25 C 6.502661 1.325436 1.351341 12.108520 4.034662 26 C 3.742330 8.043277 9.893405 4.843587 6.803063 27 C 2.850346 6.673540 8.787941 4.841144 5.572354 28 C 4.873090 8.929869 10.869454 3.528069 7.898445 29 C 4.230129 7.720715 9.876317 3.521454 6.868927 30 C 5.068424 8.786077 10.862469 2.613233 7.927547 31 C 6.473023 9.947837 12.050393 1.175323 9.257281 32 H 3.310265 4.905487 5.885752 10.937337 2.143409 33 H 3.036570 2.699715 4.191386 9.507225 2.158907 34 H 3.988896 3.284206 3.896229 11.085000 2.198606 35 H 2.736705 5.303378 7.063824 9.235632 2.813296 36 H 4.014106 5.455880 6.749136 10.991681 2.771106 37 H 3.200224 6.375556 7.817398 10.060033 3.497209 38 H 3.794861 2.018399 4.127028 9.722096 1.943748 39 H 5.203727 3.539619 4.857113 11.420698 2.722025 40 H 7.560157 5.757968 5.140649 15.039796 4.712649 41 H 7.512983 5.176531 5.546485 13.882918 4.716718 42 H 6.385836 3.217901 2.136832 13.093136 3.896056 43 H 3.359469 7.304329 8.672743 7.757002 5.768478 44 H 7.235177 2.101589 2.143054 12.352664 4.871604 45 H 4.096499 8.435456 10.128122 5.647367 7.093716 46 H 2.483036 5.913934 8.086561 5.659047 4.791453 47 H 5.838592 9.886744 11.765501 3.505292 8.881231 48 H 4.869684 7.876477 10.092692 3.496676 7.205813 11 12 13 14 15 11 C 0.000000 12 C 2.543139 0.000000 13 C 2.522585 2.523388 0.000000 14 C 1.532942 3.902873 3.064366 0.000000 15 C 1.507337 2.891972 3.862235 2.490779 0.000000 16 C 3.163027 3.053109 1.391400 3.842402 4.488229 17 C 3.548408 3.651985 1.391528 3.587133 4.888810 18 C 3.655892 4.418637 5.866210 4.253061 2.202785 19 C 4.439324 4.362837 2.450051 4.858449 5.825736 20 C 4.722972 4.807274 2.434307 4.647474 6.144949 21 C 4.782887 2.519497 3.397806 5.984177 5.387666 22 C 3.909586 4.505481 6.157345 4.773755 2.430231 23 C 5.058002 5.066606 2.790442 5.168720 6.513094 24 C 4.923530 5.568070 7.002500 5.287943 3.573796 25 C 5.564071 3.447008 3.964589 6.478264 6.153828 26 C 6.148580 6.714833 8.304054 6.552119 4.713026 27 C 5.206071 5.824873 7.003363 5.329719 4.119781 28 C 7.332365 7.846379 9.397901 7.612467 5.954467 29 C 6.564654 7.103100 8.272466 6.590622 5.500635 30 C 7.511762 8.016597 9.384904 7.629634 6.284297 31 C 8.895025 9.355166 10.692284 8.939432 7.704478 32 H 1.096001 2.807097 2.644227 2.162290 2.118128 33 H 2.862563 1.092437 3.451410 4.194525 2.648609 34 H 2.722846 1.090780 2.890469 4.206285 3.037802 35 H 2.161799 4.172261 3.516028 1.090285 2.736648 36 H 2.171982 4.238720 2.695813 1.092044 3.444281 37 H 2.163897 4.698562 4.012964 1.091134 2.724653 38 H 3.235768 2.450634 2.694910 3.775135 3.755391 39 H 3.734931 3.908816 2.128888 3.580017 4.909285 40 H 5.155611 5.033486 3.426595 5.649105 6.473497 41 H 5.604526 5.727051 3.420853 5.343914 7.000196 42 H 4.927285 2.852112 3.717719 6.212063 5.523745 43 H 4.946763 5.365516 7.156318 5.824231 3.491688 44 H 6.421840 4.429689 4.750497 7.202022 7.009861 45 H 6.331289 6.887199 8.577720 6.857493 4.837281 46 H 4.561436 5.220360 6.152482 4.584216 3.722923 47 H 8.272498 8.754888 10.388016 8.585349 6.851393 48 H 7.037290 7.544809 8.524219 6.928727 6.141488 16 17 18 19 20 16 C 0.000000 17 C 2.368996 0.000000 18 C 6.614823 6.753129 0.000000 19 C 1.386008 2.789169 7.974429 0.000000 20 C 2.753613 1.392980 8.092766 2.427295 0.000000 21 C 3.368795 4.143605 6.862046 4.092726 4.760309 22 C 6.640823 7.241739 1.373316 7.997836 8.515935 23 C 2.363885 2.389135 8.603589 1.386613 1.387129 24 C 7.890886 7.726354 1.480241 9.240278 9.098083 25 C 4.491136 4.103047 7.357743 5.089641 4.736838 26 C 9.110921 9.090398 2.514212 10.474593 10.458467 27 C 8.076471 7.490197 2.498284 9.373851 8.862310 28 C 10.295846 10.072774 3.777090 11.650726 11.451895 29 C 9.395056 8.656167 3.771823 10.673837 10.015183 30 C 10.424557 9.879887 4.268215 11.742717 11.252514 31 C 11.777684 11.103695 5.706122 13.080095 12.464514 32 H 2.760807 3.844255 4.303120 3.980865 4.808297 33 H 4.112361 4.466438 3.659123 5.440364 5.717393 34 H 2.927260 4.199872 4.678229 4.215187 5.197989 35 H 4.553950 3.783041 4.051203 5.574596 4.943408 36 H 3.386616 2.961156 5.317994 4.164341 3.807219 37 H 4.574268 4.591412 4.276644 5.533587 5.542548 38 H 3.967892 2.861653 4.905570 5.022278 4.176149 39 H 3.349898 1.083404 6.533822 3.872534 2.149655 40 H 2.156043 3.872363 8.636949 1.083265 3.414024 41 H 3.836879 2.168322 8.856701 3.400037 1.083405 42 H 3.296423 4.650894 7.090230 3.951697 5.156289 43 H 7.559375 8.278426 2.220598 8.907545 9.541227 44 H 5.365005 4.618562 8.096677 5.834941 5.134326 45 H 9.241532 9.489395 2.742319 10.608735 10.832810 46 H 7.307663 6.525313 2.688762 8.559704 7.885866 47 H 11.234573 11.108179 4.653826 12.598491 12.486228 48 H 9.734743 8.739711 4.644920 10.957179 10.062890 21 22 23 24 25 21 C 0.000000 22 C 6.838495 0.000000 23 C 4.715367 8.820391 0.000000 24 C 7.929733 2.548053 9.752233 0.000000 25 C 2.068150 7.681975 5.174423 8.138663 0.000000 26 C 9.017563 3.034837 11.060590 1.403205 9.305097 27 C 8.097364 3.787426 9.692171 1.410343 7.960573 28 C 10.086945 4.408737 12.151451 2.415877 10.174376 29 C 9.276626 4.963441 10.921344 2.425553 8.962788 30 C 10.205037 5.212214 12.089607 2.788120 10.019438 31 C 11.468729 6.625491 13.364764 4.226028 11.141136 32 H 4.756292 4.227693 4.836052 5.685931 5.891236 33 H 3.240392 3.818684 6.096967 4.694390 3.866895 34 H 2.638118 4.447089 5.176001 5.973596 4.109458 35 H 6.302445 4.863465 5.705514 4.831852 6.475185 36 H 5.960687 5.795332 4.311177 6.349384 6.418826 37 H 6.857969 4.677595 5.934423 5.309966 7.498411 38 H 3.752019 5.618556 5.070090 5.602727 3.215991 39 H 4.640363 7.213069 3.375381 7.333691 4.187880 40 H 4.549478 8.511112 2.163626 9.968097 5.792964 41 H 5.596219 9.384698 2.142566 9.762186 5.251697 42 H 1.080320 6.865711 4.833417 8.273794 3.128779 43 H 7.564411 1.080948 9.793194 2.957147 8.472783 44 H 3.110669 8.530138 5.704448 8.747625 1.079734 45 H 9.165467 2.738734 11.313384 2.165485 9.672326 46 H 7.453101 4.052648 8.780728 2.155347 7.202962 47 H 10.963204 5.071926 13.148700 3.401453 11.111356 48 H 9.609034 5.908412 11.072132 3.412900 9.073813 26 27 28 29 30 26 C 0.000000 27 C 2.425100 0.000000 28 C 1.377496 2.790820 0.000000 29 C 2.795758 1.382091 2.432332 0.000000 30 C 2.405459 2.400932 1.404478 1.397082 0.000000 31 C 3.717633 3.714694 2.458801 2.451876 1.437912 32 H 6.801106 6.138884 8.060024 7.512839 8.372111 33 H 5.792688 4.983093 6.885584 6.223755 7.071821 34 H 7.007472 6.445997 8.232027 7.763907 8.566607 35 H 6.158072 4.618082 7.084469 5.795749 6.929404 36 H 7.632626 6.310270 8.675331 7.538496 8.634743 37 H 6.449160 5.502410 7.528444 6.736322 7.654125 38 H 6.940313 5.245022 7.792184 6.329701 7.526684 39 H 8.726675 6.916987 9.600880 7.990780 9.274397 40 H 11.144553 10.209539 12.369499 11.536580 12.550350 41 H 11.146611 9.394430 12.065880 10.467721 11.757943 42 H 9.293735 8.602544 10.442925 9.836682 10.690685 43 H 2.933627 4.329844 4.257598 5.324160 5.293364 44 H 9.920091 8.424416 10.688578 9.317870 10.413374 45 H 1.085715 3.415048 2.127167 3.881331 3.385658 46 H 3.402462 1.082955 3.873659 2.143701 3.387534 47 H 2.141485 3.875764 1.085015 3.412682 2.161300 48 H 3.881112 2.147824 3.414197 1.085414 2.154904 31 32 33 34 35 31 C 0.000000 32 H 9.780562 0.000000 33 H 8.398330 3.332044 0.000000 34 H 9.946030 2.563147 1.782414 0.000000 35 H 8.175898 3.064082 4.273690 4.701526 0.000000 36 H 9.916065 2.506895 4.750436 4.523234 1.776880 37 H 8.964030 2.490722 4.915123 4.834846 1.773728 38 H 8.706001 4.047979 2.567455 3.509757 3.458833 39 H 10.429093 4.299161 4.510475 4.662035 3.452781 40 H 13.914521 4.513436 6.116317 4.679364 6.459492 41 H 12.905115 5.783015 6.572848 6.206007 5.495451 42 H 12.001327 4.664228 3.631155 2.528476 6.689530 43 H 6.634670 5.167060 4.634129 5.212124 5.926617 44 H 11.446843 6.830065 4.755575 5.160954 7.085269 45 H 4.584034 6.829641 5.996268 7.014132 6.624486 46 H 4.592756 5.577562 4.487518 5.948593 3.773627 47 H 2.677860 8.938827 7.779123 9.073235 8.102824 48 H 2.669650 8.049231 6.716035 8.307328 6.022166 36 37 38 39 40 36 H 0.000000 37 H 1.773282 0.000000 38 H 3.970886 4.809426 0.000000 39 H 3.094197 4.633994 2.397628 0.000000 40 H 4.983852 6.201203 5.997270 4.955700 0.000000 41 H 4.463204 6.232442 4.734631 2.503730 4.298868 42 H 6.182391 6.975398 4.566183 5.306536 4.169098 43 H 6.841893 5.656605 6.596549 8.269038 9.354733 44 H 7.101180 8.256163 3.727463 4.542767 6.567350 45 H 7.944782 6.661518 7.464793 9.237728 11.190602 46 H 5.489229 4.908273 4.330544 5.895673 9.446974 47 H 9.660076 8.438815 8.826277 10.662080 13.280283 48 H 7.789483 7.156261 6.426405 7.968856 11.876706 41 42 43 44 45 41 H 0.000000 42 H 6.078641 0.000000 43 H 10.428603 7.524256 0.000000 44 H 5.447163 4.143041 9.324116 0.000000 45 H 11.592851 9.320628 2.283018 10.366629 0.000000 46 H 8.372157 8.023930 4.799254 7.635357 4.306666 47 H 13.121085 11.273350 4.712085 11.635757 2.451888 48 H 10.409989 10.258653 6.346362 9.314436 4.966635 46 47 48 46 H 0.000000 47 H 4.958637 0.000000 48 H 2.480909 4.306111 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2907804 0.0619470 0.0600477 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3112.9441617044 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : TetraHydroFuran, Eps= 7.425700 Eps(inf)= 1.974025 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.73D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-44069.chk" B after Tr= -0.001717 -0.001979 0.000923 Rot= 1.000000 0.000444 -0.000113 0.000101 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= 1009 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 1009 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= 41114412. Iteration 1 A*A^-1 deviation from unit magnitude is 3.11D-15 for 3527. Iteration 1 A*A^-1 deviation from orthogonality is 2.66D-15 for 3487 809. Iteration 1 A^-1*A deviation from unit magnitude is 3.11D-15 for 1492. Iteration 1 A^-1*A deviation from orthogonality is 2.12D-15 for 3362 2491. Error on total polarization charges = 0.00946 SCF Done: E(RM062X) = -1794.87783089 A.U. after 11 cycles NFock= 11 Conv=0.65D-08 -V/T= 2.0069 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000568255 -0.000276355 0.002504641 2 9 -0.001296874 -0.000200451 -0.000606710 3 9 0.004359186 0.000656139 0.001112240 4 8 -0.001219851 -0.000209158 0.001228820 5 7 0.004900941 -0.006619614 0.006847061 6 7 0.015808975 0.004926747 -0.010794074 7 7 -0.007375461 0.009628565 -0.002430208 8 7 -0.004201120 0.010629207 -0.007714174 9 7 -0.035809435 -0.009955041 0.016993324 10 6 0.002375063 -0.001571541 -0.002364002 11 6 -0.001501760 -0.000392466 -0.000708729 12 6 0.001036130 -0.002926010 0.002917658 13 6 0.001912727 -0.000518084 0.001810513 14 6 -0.000198494 0.001261093 0.000800689 15 6 -0.018335398 -0.004756107 0.006848382 16 6 -0.002493855 -0.000972747 0.001258111 17 6 -0.001829753 0.000254714 -0.003146550 18 6 0.006225342 0.000759519 0.003557063 19 6 0.000947586 0.000027081 0.000978552 20 6 -0.000965390 -0.000265035 0.000595575 21 6 0.001514629 -0.013017525 0.013166486 22 6 0.001844319 0.000943727 -0.004589987 23 6 -0.001778284 -0.000038212 -0.001758150 24 6 -0.001768887 0.001211496 -0.004269433 25 6 0.002560910 0.006497238 -0.010789878 26 6 -0.007659514 -0.001707312 0.002166074 27 6 -0.004239058 -0.003594758 0.009194504 28 6 0.006928387 0.002604841 -0.005309387 29 6 0.001861087 0.000993881 -0.002181382 30 6 0.003051462 -0.000434753 0.002920047 31 6 0.035458526 0.009673512 -0.016496754 32 1 0.000193974 0.000261264 -0.000608596 33 1 0.000275130 0.000096363 -0.000180175 34 1 0.000490081 0.000035520 -0.000600978 35 1 0.000085300 0.000178810 -0.000007765 36 1 -0.000236211 -0.000009006 -0.000011372 37 1 0.000214670 -0.000531182 0.000237664 38 1 0.000301806 -0.002502809 0.000770509 39 1 0.000035118 0.000052231 -0.000280901 40 1 0.000300087 0.000120251 -0.000273593 41 1 0.000079453 -0.000022761 0.000129356 42 1 0.000342800 -0.000877134 0.000847025 43 1 -0.000371223 0.000012659 -0.000789851 44 1 0.000065373 0.000488987 -0.000579935 45 1 -0.000473153 0.000222740 -0.000688923 46 1 -0.000710544 -0.000124361 0.000253494 47 1 -0.000208147 0.000212775 -0.000760982 48 1 0.000071602 -0.000226937 0.000804698 ------------------------------------------------------------------- Cartesian Forces: Max 0.035809435 RMS 0.006220874 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.040868616 RMS 0.003617235 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 -- RFO/linear search Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 67 68 69 70 71 63 ITU= 0 0 0 -1 0 0 0 -1 0 0 -1 0 -1 -1 0 0 -1 0 -1 0 ITU= 0 -1 -1 0 -1 0 0 -1 -1 0 0 -1 0 -1 -1 0 0 -1 0 0 ITU= -1 -1 -1 0 -1 0 0 -1 -1 0 -1 -1 0 0 0 0 0 -1 0 0 ITU= 0 0 0 -1 1 1 0 1 0 0 0 Use linear search instead of GDIIS. Skip linear search -- no minimum in search direction. Steepest descent instead of Quadratic search. Steepest descent step scaled to max of 0.05000. Iteration 1 RMS(Cart)= 0.01080382 RMS(Int)= 0.00001884 Iteration 2 RMS(Cart)= 0.00003842 RMS(Int)= 0.00000381 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000381 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29572 0.00112 0.00000 0.00137 0.00137 3.29709 R2 3.23960 0.00264 0.00000 0.00323 0.00323 3.24284 R3 2.55684 -0.00092 0.00000 -0.00113 -0.00113 2.55571 R4 2.54171 -0.00455 0.00000 -0.00556 -0.00556 2.53615 R5 2.66617 -0.00299 0.00000 -0.00365 -0.00365 2.66252 R6 1.84414 -0.00257 0.00000 -0.00315 -0.00315 1.84099 R7 2.52774 0.01315 0.00000 0.01609 0.01610 2.54384 R8 2.72827 0.00677 0.00000 0.00828 0.00828 2.73655 R9 2.52866 0.00342 0.00000 0.00418 0.00420 2.53286 R10 2.41592 0.02001 0.00000 0.02448 0.02448 2.44040 R11 2.60246 0.00289 0.00000 0.00353 0.00353 2.60599 R12 2.50471 -0.00096 0.00000 -0.00117 -0.00119 2.50352 R13 2.46942 0.01984 0.00000 0.02427 0.02427 2.49370 R14 2.55366 0.00394 0.00000 0.00482 0.00481 2.55847 R15 2.22104 -0.04087 0.00000 -0.05000 -0.05000 2.17104 R16 2.94388 -0.00146 0.00000 -0.00179 -0.00179 2.94209 R17 2.91730 0.00364 0.00000 0.00445 0.00445 2.92176 R18 2.89376 0.00087 0.00000 0.00107 0.00107 2.89483 R19 2.89684 -0.00137 0.00000 -0.00167 -0.00167 2.89517 R20 2.84845 0.00081 0.00000 0.00099 0.00099 2.84944 R21 2.07114 -0.00064 0.00000 -0.00079 -0.00079 2.07036 R22 2.06441 0.00027 0.00000 0.00034 0.00034 2.06474 R23 2.06128 -0.00069 0.00000 -0.00084 -0.00084 2.06044 R24 2.62936 0.00238 0.00000 0.00291 0.00291 2.63228 R25 2.62961 0.00341 0.00000 0.00417 0.00417 2.63378 R26 2.06034 0.00012 0.00000 0.00015 0.00015 2.06049 R27 2.06366 0.00022 0.00000 0.00027 0.00027 2.06393 R28 2.06194 0.00062 0.00000 0.00076 0.00076 2.06270 R29 2.61918 -0.00206 0.00000 -0.00252 -0.00252 2.61666 R30 2.63235 -0.00102 0.00000 -0.00124 -0.00124 2.63111 R31 2.04734 0.00023 0.00000 0.00028 0.00028 2.04762 R32 2.59519 -0.00355 0.00000 -0.00435 -0.00435 2.59084 R33 2.79725 -0.00443 0.00000 -0.00542 -0.00542 2.79183 R34 2.62032 -0.00012 0.00000 -0.00014 -0.00014 2.62018 R35 2.04707 -0.00042 0.00000 -0.00052 -0.00052 2.04656 R36 2.62129 -0.00177 0.00000 -0.00217 -0.00217 2.61913 R37 2.04734 -0.00015 0.00000 -0.00018 -0.00018 2.04716 R38 2.04151 0.00096 0.00000 0.00117 0.00117 2.04268 R39 2.04270 -0.00085 0.00000 -0.00104 -0.00104 2.04166 R40 2.65167 -0.00149 0.00000 -0.00182 -0.00182 2.64986 R41 2.66516 -0.00834 0.00000 -0.01021 -0.01021 2.65495 R42 2.04040 0.00075 0.00000 0.00091 0.00091 2.04131 R43 2.60309 0.00761 0.00000 0.00931 0.00931 2.61240 R44 2.05170 -0.00072 0.00000 -0.00087 -0.00087 2.05083 R45 2.61177 0.00471 0.00000 0.00576 0.00576 2.61754 R46 2.04649 0.00046 0.00000 0.00056 0.00056 2.04705 R47 2.65408 -0.00373 0.00000 -0.00457 -0.00457 2.64951 R48 2.05038 -0.00059 0.00000 -0.00073 -0.00073 2.04966 R49 2.64010 0.00190 0.00000 0.00233 0.00233 2.64243 R50 2.05114 -0.00083 0.00000 -0.00102 -0.00102 2.05012 R51 2.71726 -0.00058 0.00000 -0.00071 -0.00071 2.71654 A1 1.55834 0.00129 0.00000 0.00158 0.00158 1.55992 A2 1.87897 -0.00105 0.00000 -0.00129 -0.00129 1.87768 A3 2.08749 0.00576 0.00000 0.00705 0.00704 2.09452 A4 1.92217 -0.00533 0.00000 -0.00652 -0.00649 1.91568 A5 2.26534 -0.00041 0.00000 -0.00050 -0.00051 2.26483 A6 1.95543 -0.00189 0.00000 -0.00231 -0.00232 1.95311 A7 1.77554 0.01002 0.00000 0.01226 0.01226 1.78780 A8 1.78290 0.00470 0.00000 0.00575 0.00573 1.78863 A9 1.87317 -0.00054 0.00000 -0.00066 -0.00066 1.87251 A10 1.90154 0.00035 0.00000 0.00043 0.00043 1.90197 A11 1.93008 -0.00033 0.00000 -0.00040 -0.00040 1.92968 A12 1.92261 -0.00031 0.00000 -0.00038 -0.00038 1.92222 A13 1.91092 -0.00009 0.00000 -0.00011 -0.00011 1.91081 A14 1.92488 0.00087 0.00000 0.00107 0.00107 1.92595 A15 1.94077 0.00001 0.00000 0.00001 0.00001 1.94077 A16 1.94865 -0.00022 0.00000 -0.00027 -0.00027 1.94838 A17 1.85764 0.00002 0.00000 0.00002 0.00002 1.85766 A18 1.92019 0.00012 0.00000 0.00015 0.00015 1.92034 A19 1.91199 -0.00006 0.00000 -0.00007 -0.00007 1.91192 A20 1.88246 0.00013 0.00000 0.00016 0.00016 1.88263 A21 1.91658 0.00554 0.00000 0.00678 0.00678 1.92337 A22 1.90352 -0.00153 0.00000 -0.00187 -0.00187 1.90165 A23 1.88026 -0.00168 0.00000 -0.00206 -0.00206 1.87820 A24 1.89806 -0.00142 0.00000 -0.00173 -0.00173 1.89633 A25 1.95452 -0.00168 0.00000 -0.00205 -0.00205 1.95247 A26 1.91035 0.00075 0.00000 0.00092 0.00092 1.91127 A27 2.12853 0.00209 0.00000 0.00256 0.00256 2.13109 A28 2.11789 -0.00125 0.00000 -0.00153 -0.00153 2.11636 A29 2.03676 -0.00084 0.00000 -0.00103 -0.00103 2.03574 A30 1.91715 -0.00018 0.00000 -0.00023 -0.00023 1.91692 A31 1.92939 -0.00008 0.00000 -0.00009 -0.00009 1.92930 A32 1.91916 -0.00004 0.00000 -0.00005 -0.00005 1.91912 A33 1.90274 0.00013 0.00000 0.00016 0.00016 1.90290 A34 1.89894 0.00012 0.00000 0.00015 0.00015 1.89909 A35 1.89599 0.00006 0.00000 0.00007 0.00007 1.89606 A36 1.99510 -0.00381 0.00000 -0.00466 -0.00465 1.99044 A37 2.11323 0.00060 0.00000 0.00074 0.00074 2.11397 A38 2.17485 0.00320 0.00000 0.00392 0.00392 2.17877 A39 2.07173 0.00160 0.00000 0.00196 0.00196 2.07369 A40 2.05067 -0.00125 0.00000 -0.00152 -0.00152 2.04915 A41 2.16075 -0.00036 0.00000 -0.00044 -0.00044 2.16032 A42 2.12770 -0.00015 0.00000 -0.00019 -0.00019 2.12752 A43 2.06194 0.00025 0.00000 0.00031 0.00031 2.06224 A44 2.09351 -0.00010 0.00000 -0.00012 -0.00012 2.09339 A45 2.00084 0.00067 0.00000 0.00082 0.00082 2.00166 A46 2.07538 0.00025 0.00000 0.00031 0.00031 2.07569 A47 2.20696 -0.00093 0.00000 -0.00113 -0.00113 2.20582 A48 2.04181 0.00022 0.00000 0.00027 0.00027 2.04208 A49 2.11475 -0.00015 0.00000 -0.00018 -0.00018 2.11457 A50 2.12662 -0.00008 0.00000 -0.00009 -0.00009 2.12653 A51 2.06806 -0.00029 0.00000 -0.00036 -0.00036 2.06770 A52 2.12462 0.00011 0.00000 0.00014 0.00014 2.12476 A53 2.09051 0.00018 0.00000 0.00022 0.00022 2.09073 A54 1.93223 -0.00340 0.00000 -0.00415 -0.00414 1.92809 A55 2.13787 0.00086 0.00000 0.00105 0.00104 2.13891 A56 2.21309 0.00253 0.00000 0.00310 0.00309 2.21618 A57 1.91503 0.00374 0.00000 0.00457 0.00457 1.91960 A58 2.11310 -0.00165 0.00000 -0.00202 -0.00202 2.11108 A59 2.25503 -0.00208 0.00000 -0.00255 -0.00255 2.25248 A60 2.06851 -0.00072 0.00000 -0.00088 -0.00088 2.06763 A61 2.08340 -0.00070 0.00000 -0.00086 -0.00086 2.08254 A62 2.13128 0.00142 0.00000 0.00174 0.00174 2.13302 A63 2.11793 0.00039 0.00000 0.00048 0.00048 2.11841 A64 2.08711 -0.00113 0.00000 -0.00138 -0.00138 2.08573 A65 2.07815 0.00074 0.00000 0.00091 0.00090 2.07905 A66 2.01178 -0.00600 0.00000 -0.00735 -0.00737 2.00442 A67 2.11998 0.00284 0.00000 0.00347 0.00348 2.12347 A68 2.15141 0.00317 0.00000 0.00387 0.00388 2.15530 A69 2.10550 0.00043 0.00000 0.00053 0.00053 2.10603 A70 2.10126 -0.00071 0.00000 -0.00087 -0.00087 2.10039 A71 2.07634 0.00028 0.00000 0.00034 0.00034 2.07668 A72 2.10474 0.00033 0.00000 0.00040 0.00040 2.10515 A73 2.07796 -0.00079 0.00000 -0.00096 -0.00096 2.07700 A74 2.10048 0.00046 0.00000 0.00056 0.00056 2.10104 A75 2.08889 -0.00084 0.00000 -0.00103 -0.00103 2.08786 A76 2.10082 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D28 -0.00538 -0.00010 0.00000 -0.00012 -0.00012 -0.00550 D29 3.13992 0.00007 0.00000 0.00008 0.00008 3.14000 D30 -0.92733 0.00023 0.00000 0.00028 0.00028 -0.92705 D31 1.22460 0.00023 0.00000 0.00028 0.00028 1.22489 D32 -3.00860 0.00029 0.00000 0.00035 0.00035 -3.00825 D33 -2.99523 0.00030 0.00000 0.00036 0.00036 -2.99487 D34 -0.84329 0.00030 0.00000 0.00036 0.00036 -0.84293 D35 1.20669 0.00035 0.00000 0.00043 0.00043 1.20712 D36 1.16831 -0.00053 0.00000 -0.00065 -0.00065 1.16766 D37 -2.96294 -0.00053 0.00000 -0.00065 -0.00065 -2.96358 D38 -0.91295 -0.00048 0.00000 -0.00058 -0.00058 -0.91353 D39 1.29031 0.00051 0.00000 0.00062 0.00062 1.29094 D40 -0.79134 -0.00006 0.00000 -0.00007 -0.00007 -0.79141 D41 -2.90475 0.00103 0.00000 0.00126 0.00125 -2.90350 D42 -2.94247 -0.00011 0.00000 -0.00014 -0.00014 -2.94261 D43 1.25906 -0.00068 0.00000 -0.00083 -0.00083 1.25823 D44 -0.85435 0.00040 0.00000 0.00049 0.00049 -0.85386 D45 -0.83116 0.00014 0.00000 0.00017 0.00017 -0.83099 D46 -2.91281 -0.00043 0.00000 -0.00053 -0.00053 -2.91334 D47 1.25696 0.00065 0.00000 0.00080 0.00080 1.25775 D48 -3.04105 -0.00071 0.00000 -0.00087 -0.00087 -3.04192 D49 0.10124 -0.00065 0.00000 -0.00079 -0.00079 0.10045 D50 1.18166 0.00020 0.00000 0.00025 0.00025 1.18191 D51 -1.95922 0.00026 0.00000 0.00032 0.00032 -1.95890 D52 -0.93661 0.00009 0.00000 0.00011 0.00011 -0.93649 D53 2.20569 0.00015 0.00000 0.00019 0.00019 2.20588 D54 1.10816 -0.00008 0.00000 -0.00009 -0.00009 1.10807 D55 -0.99231 -0.00007 0.00000 -0.00008 -0.00008 -0.99240 D56 -3.08569 -0.00007 0.00000 -0.00008 -0.00008 -3.08578 D57 -1.05998 0.00012 0.00000 0.00015 0.00015 -1.05983 D58 3.12273 0.00013 0.00000 0.00016 0.00016 3.12289 D59 1.02935 0.00013 0.00000 0.00015 0.00015 1.02950 D60 -3.12653 -0.00008 0.00000 -0.00010 -0.00010 -3.12663 D61 1.05618 -0.00008 0.00000 -0.00009 -0.00009 1.05608 D62 -1.03720 -0.00008 0.00000 -0.00009 -0.00009 -1.03730 D63 1.85910 -0.00004 0.00000 -0.00005 -0.00005 1.85905 D64 -1.28684 0.00004 0.00000 0.00005 0.00005 -1.28678 D65 -2.26052 -0.00010 0.00000 -0.00013 -0.00013 -2.26064 D66 0.87674 -0.00002 0.00000 -0.00002 -0.00002 0.87671 D67 -0.17587 -0.00002 0.00000 -0.00003 -0.00003 -0.17590 D68 2.96138 0.00006 0.00000 0.00008 0.00008 2.96146 D69 0.00723 0.00001 0.00000 0.00001 0.00001 0.00724 D70 3.14052 0.00001 0.00000 0.00001 0.00001 3.14053 D71 -3.13503 -0.00005 0.00000 -0.00006 -0.00006 -3.13509 D72 -0.00175 -0.00005 0.00000 -0.00006 -0.00006 -0.00181 D73 3.14059 -0.00001 0.00000 -0.00001 -0.00001 3.14058 D74 0.00738 -0.00002 0.00000 -0.00003 -0.00003 0.00736 D75 -0.00034 0.00005 0.00000 0.00006 0.00006 -0.00028 D76 -3.13354 0.00004 0.00000 0.00004 0.00004 -3.13350 D77 3.13583 0.00004 0.00000 0.00005 0.00005 3.13588 D78 -0.00402 0.00003 0.00000 0.00003 0.00003 -0.00399 D79 0.00246 0.00003 0.00000 0.00003 0.00003 0.00249 D80 -3.13740 0.00001 0.00000 0.00002 0.00002 -3.13738 D81 0.00155 -0.00002 0.00000 -0.00002 -0.00002 0.00153 D82 -3.14019 -0.00001 0.00000 -0.00001 -0.00001 -3.14020 D83 3.13461 -0.00001 0.00000 -0.00001 -0.00001 3.13460 D84 -0.00713 0.00000 0.00000 0.00000 0.00000 -0.00713 D85 0.00635 -0.00006 0.00000 -0.00007 -0.00007 0.00628 D86 -3.12807 0.00000 0.00000 0.00000 0.00000 -3.12806 D87 -3.14023 -0.00010 0.00000 -0.00013 -0.00013 -3.14035 D88 0.00855 -0.00004 0.00000 -0.00005 -0.00005 0.00849 D89 -2.96443 -0.00007 0.00000 -0.00008 -0.00008 -2.96451 D90 0.17568 -0.00004 0.00000 -0.00004 -0.00004 0.17563 D91 0.18233 -0.00002 0.00000 -0.00002 -0.00002 0.18231 D92 -2.96074 0.00001 0.00000 0.00002 0.00002 -2.96073 D93 3.14088 -0.00000 0.00000 -0.00000 -0.00000 3.14088 D94 -0.00111 0.00000 0.00000 0.00001 0.00001 -0.00111 D95 -0.00247 0.00001 0.00000 0.00001 0.00001 -0.00246 D96 3.13872 0.00002 0.00000 0.00002 0.00002 3.13874 D97 3.14039 -0.00000 0.00000 -0.00000 -0.00000 3.14038 D98 -0.00080 -0.00001 0.00000 -0.00001 -0.00001 -0.00081 D99 -0.00106 -0.00001 0.00000 -0.00002 -0.00002 -0.00107 D100 3.14094 -0.00002 0.00000 -0.00002 -0.00002 3.14092 D101 -3.13490 0.00002 0.00000 0.00002 0.00002 -3.13488 D102 0.02003 -0.00000 0.00000 -0.00000 -0.00000 0.02003 D103 0.00816 -0.00001 0.00000 -0.00001 -0.00001 0.00815 D104 -3.12009 -0.00003 0.00000 -0.00004 -0.00004 -3.12013 D105 3.13735 -0.00004 0.00000 -0.00005 -0.00005 3.13729 D106 -0.00317 0.00000 0.00000 0.00000 0.00000 -0.00317 D107 -0.00570 -0.00001 0.00000 -0.00001 -0.00001 -0.00571 D108 3.13697 0.00003 0.00000 0.00004 0.00004 3.13701 D109 -0.00500 0.00002 0.00000 0.00003 0.00003 -0.00497 D110 -3.13959 0.00001 0.00000 0.00001 0.00001 -3.13958 D111 3.12344 0.00004 0.00000 0.00005 0.00005 3.12349 D112 -0.01115 0.00002 0.00000 0.00003 0.00003 -0.01112 D113 0.00011 0.00002 0.00000 0.00003 0.00003 0.00014 D114 -3.14005 0.00002 0.00000 0.00003 0.00003 -3.14002 D115 3.14062 -0.00002 0.00000 -0.00003 -0.00003 3.14059 D116 0.00045 -0.00002 0.00000 -0.00003 -0.00003 0.00043 D117 -0.00071 -0.00000 0.00000 -0.00001 -0.00001 -0.00072 D118 -3.13876 -0.00002 0.00000 -0.00002 -0.00002 -3.13877 D119 3.13391 0.00002 0.00000 0.00002 0.00002 3.13392 D120 -0.00414 0.00000 0.00000 0.00001 0.00001 -0.00413 D121 0.00314 -0.00002 0.00000 -0.00002 -0.00002 0.00312 D122 3.14119 -0.00001 0.00000 -0.00001 -0.00001 3.14118 D123 -3.13987 -0.00002 0.00000 -0.00002 -0.00002 -3.13989 D124 -0.00183 -0.00001 0.00000 -0.00001 -0.00001 -0.00184 Item Value Threshold Converged? Maximum Force 0.040869 0.000002 NO RMS Force 0.003617 0.000001 NO Maximum Displacement 0.054639 0.000006 NO RMS Displacement 0.010808 0.000004 NO Predicted change in Energy=-3.386944D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.755007 -1.548503 2.618961 2 9 0 -3.550511 -0.927132 1.738677 3 9 0 -6.936037 -0.983747 -1.496269 4 8 0 -0.778276 0.318011 -1.216254 5 7 0 -2.211437 1.998797 0.787355 6 7 0 1.568126 -1.034859 0.247693 7 7 0 -1.994235 2.737446 -0.316875 8 7 0 -3.844747 3.450234 0.761493 9 7 0 8.685104 0.758056 -1.742755 10 6 0 -1.503812 -0.174195 -0.113324 11 6 0 -0.863824 -1.534463 0.291627 12 6 0 -1.391862 0.834806 1.052820 13 6 0 -2.972603 -0.392545 -0.489656 14 6 0 -0.773714 -2.483231 -0.907921 15 6 0 0.500830 -1.346153 0.904732 16 6 0 -3.930572 -0.763367 0.451125 17 6 0 -3.415243 -0.228642 -1.801030 18 6 0 2.667773 -0.928697 1.073059 19 6 0 -5.266401 -0.968566 0.149831 20 6 0 -4.746643 -0.424764 -2.158061 21 6 0 -3.319867 2.426455 1.407822 22 6 0 2.414039 -1.169159 2.398756 23 6 0 -5.648149 -0.791611 -1.171321 24 6 0 3.973752 -0.572514 0.481289 25 6 0 -3.000636 3.598466 -0.286604 26 6 0 5.159265 -0.654317 1.225704 27 6 0 4.033926 -0.144052 -0.855370 28 6 0 6.372504 -0.309825 0.659607 29 6 0 5.245366 0.200434 -1.431872 30 6 0 6.417856 0.119916 -0.674200 31 6 0 7.677955 0.475707 -1.267552 32 1 0 -1.518093 -1.969846 1.054962 33 1 0 -0.349236 1.148313 1.144758 34 1 0 -1.726982 0.403616 1.996537 35 1 0 -0.111366 -2.061302 -1.664339 36 1 0 -1.761251 -2.640561 -1.347108 37 1 0 -0.375398 -3.448585 -0.590300 38 1 0 -1.017356 1.255417 -1.331146 39 1 0 -2.688969 0.052195 -2.554519 40 1 0 -5.976475 -1.252794 0.916565 41 1 0 -5.087667 -0.297890 -3.178435 42 1 0 -3.693981 1.967514 2.312168 43 1 0 3.093373 -1.138837 3.238310 44 1 0 -3.121152 4.356838 -1.046352 45 1 0 5.138318 -1.001785 2.253614 46 1 0 3.117483 -0.085669 -1.429966 47 1 0 7.287473 -0.376281 1.238261 48 1 0 5.289940 0.532488 -2.463718 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.438297 0.000000 3 F 8.741065 4.682934 0.000000 4 O 4.532517 4.238783 6.300080 0.000000 5 N 4.973722 3.355472 6.035922 2.982187 0.000000 6 N 2.558888 5.332455 8.681291 3.078799 4.876412 7 N 5.877654 4.480671 6.297592 2.853262 1.346143 8 N 7.042393 4.494752 5.857794 4.808903 2.185186 9 N 9.339766 12.832400 15.719882 9.488225 11.255021 10 C 3.802153 2.861084 5.663655 1.408944 2.456389 11 C 2.835012 3.111445 6.353868 2.390122 3.813887 12 C 3.569594 2.869597 6.367329 2.406712 1.448120 13 C 4.989470 2.363308 4.131780 2.418244 2.815785 14 C 3.955957 4.139629 6.369367 2.818164 5.002957 15 C 1.744744 4.157452 7.823243 2.983980 4.308000 16 C 5.222126 1.352426 3.587998 3.726460 3.270784 17 C 6.218467 3.610500 3.613732 2.755791 3.620824 18 C 2.536266 6.253807 9.941713 4.320937 5.697239 19 C 6.533780 2.338895 2.344687 4.864642 4.306331 20 C 7.372305 4.107027 2.354544 4.145679 4.579999 21 C 5.819944 3.377752 5.756728 4.217937 1.340332 22 C 1.716036 6.005842 10.130623 5.046866 5.833317 23 C 7.479273 3.589783 1.342074 4.994892 4.840845 24 C 3.985287 7.636839 11.095195 5.124106 6.705362 25 C 7.002746 4.988503 6.160142 4.069953 2.082105 26 C 4.705127 8.729133 12.402177 6.493303 7.845917 27 C 4.979434 8.053941 11.020704 4.847785 6.804035 28 C 6.076978 10.000584 13.498861 7.419346 8.889888 29 C 6.295343 9.417602 12.238995 6.028646 7.985172 30 C 6.759911 10.309540 13.424617 7.219237 8.951594 31 C 8.193267 11.708280 14.688468 8.457857 10.214819 32 H 2.791166 2.384416 6.069208 3.307574 4.037632 33 H 3.265799 3.861136 7.409902 2.539263 2.078184 34 H 3.218454 2.272144 6.423296 3.351030 2.059471 35 H 4.400025 4.969364 6.911260 2.511310 5.187051 36 H 4.822224 3.957191 5.435595 3.120339 5.126621 37 H 3.897112 4.675810 7.066696 3.839450 5.911256 38 H 5.158157 4.539186 6.330238 0.974212 2.542929 39 H 6.417796 4.486967 4.497851 2.347841 3.896847 40 H 6.949708 2.582097 2.610539 5.834177 4.976450 41 H 8.325303 5.190066 2.591632 4.774970 5.410634 42 H 5.678908 2.954395 5.807328 4.865383 2.126963 43 H 2.453442 6.814316 11.091860 6.079080 6.632717 44 H 7.958152 5.988411 6.578573 4.672264 3.122566 45 H 4.432357 8.704394 12.643259 6.984836 8.072936 46 H 4.910701 7.430376 10.093771 3.922444 6.136684 47 H 6.778905 10.863505 14.496721 8.459492 9.801714 48 H 7.122483 9.896675 12.357566 6.198823 8.306033 6 7 8 9 10 6 N 0.000000 7 N 5.219141 0.000000 8 N 7.048350 2.257286 0.000000 9 N 7.604460 10.954424 13.058187 0.000000 10 C 3.210588 2.959662 4.402473 10.360412 0.000000 11 C 2.483126 4.460639 5.826995 10.028777 1.556887 12 C 3.592409 2.420528 3.597497 10.457838 1.546127 13 C 4.644832 3.283885 4.134363 11.781183 1.531878 14 C 2.986208 5.393929 6.886522 10.033550 2.548740 15 C 1.291404 4.938973 6.473784 8.855463 2.535451 16 C 5.509154 4.073686 4.225887 12.895082 2.560253 17 C 5.448047 3.608276 4.503901 12.140650 2.550467 18 C 1.379030 6.091538 7.853982 6.854358 4.402147 19 C 6.835549 4.965824 4.681989 14.184767 3.854524 20 C 6.784996 4.578787 4.934858 13.490121 3.841834 21 C 6.100743 2.197406 1.319607 12.523140 3.517858 22 C 2.315314 6.486069 7.949329 7.758385 4.759208 23 C 7.358492 5.151254 4.998127 14.428103 4.321585 24 C 2.460765 6.870936 8.797155 5.377140 5.524122 25 C 6.528917 1.324808 1.353884 12.113828 4.062448 26 C 3.741336 8.065740 9.906314 4.820590 6.813230 27 C 2.844372 6.703113 8.809462 4.820240 5.587314 28 C 4.876208 8.957773 10.887638 3.501405 7.915313 29 C 4.227171 7.751868 9.899606 3.498484 6.886966 30 C 5.069840 8.817166 10.884542 2.586396 7.946943 31 C 6.473623 9.978503 12.072179 1.148864 9.276824 32 H 3.324249 4.926180 5.905651 10.925837 2.142303 33 H 3.040928 2.714357 4.202895 9.492594 2.159824 34 H 3.998175 3.296977 3.910517 11.068852 2.198906 35 H 2.744111 5.328117 7.085183 9.237576 2.811712 36 H 4.025720 5.480750 6.773842 10.992428 2.769740 37 H 3.210232 6.400185 7.839479 10.055679 3.496063 38 H 3.797738 2.044370 4.146143 9.723915 1.939979 39 H 5.211232 3.563745 4.886556 11.424830 2.723102 40 H 7.577327 5.770756 5.165925 15.035871 4.714739 41 H 7.522038 5.193372 5.578200 13.887600 4.717438 42 H 6.400474 3.223941 2.150763 13.082314 3.907271 43 H 3.358717 7.317695 8.679384 7.725068 5.770450 44 H 7.261837 2.103452 2.147982 12.362196 4.900672 45 H 4.095251 8.453553 10.136190 5.625629 7.099661 46 H 2.473056 5.944629 8.110348 5.639869 4.806011 47 H 5.841737 9.912812 11.781165 3.482320 8.896871 48 H 4.864178 7.907590 10.117200 3.478191 7.223490 11 12 13 14 15 11 C 0.000000 12 C 2.543948 0.000000 13 C 2.522167 2.526730 0.000000 14 C 1.532056 3.903329 3.062846 0.000000 15 C 1.507859 2.891504 3.862437 2.490606 0.000000 16 C 3.166224 3.059615 1.392940 3.843266 4.492519 17 C 3.548819 3.656426 1.393735 3.585874 4.889336 18 C 3.667392 4.426171 5.877362 4.264351 2.213198 19 C 4.441062 4.368020 2.449950 4.857704 5.828671 20 C 4.723207 4.811531 2.435535 4.645891 6.145375 21 C 4.792380 2.525189 3.415813 5.995880 5.392902 22 C 3.913799 4.506917 6.161328 4.777307 2.433887 23 C 5.057847 5.070308 2.789708 5.166341 6.513636 24 C 4.935935 5.576469 7.016193 5.302751 3.583156 25 C 5.589926 3.466992 3.996272 6.506325 6.174853 26 C 6.158308 6.720464 8.314942 6.564870 4.720453 27 C 5.218888 5.834254 7.020465 5.346767 4.126229 28 C 7.348441 7.858128 9.415874 7.632121 5.967463 29 C 6.580464 7.115399 8.293033 6.611044 5.510197 30 C 7.529452 8.030278 9.406242 7.651776 6.297109 31 C 8.912565 9.368813 10.714167 8.961883 7.716807 32 H 1.095586 2.807492 2.643732 2.161151 2.118399 33 H 2.861803 1.092615 3.453636 4.193064 2.646240 34 H 2.721748 1.090336 2.892508 4.204579 3.035931 35 H 2.160915 4.172537 3.514442 1.090366 2.736119 36 H 2.171240 4.239609 2.693729 1.092185 3.444312 37 H 2.163382 4.698987 4.011855 1.091534 2.724540 38 H 3.231160 2.449585 2.692002 3.770407 3.751294 39 H 3.734861 3.912527 2.131174 3.578809 4.908830 40 H 5.158400 5.039377 3.426475 5.649022 6.477989 41 H 5.604578 5.731099 3.422279 5.342391 7.000172 42 H 4.935201 2.858100 3.733695 6.221419 5.527902 43 H 4.949633 5.365534 7.158962 5.826919 3.494259 44 H 6.449274 4.449908 4.784205 7.232991 7.032040 45 H 6.337100 6.888992 8.583923 6.866010 4.841938 46 H 4.573148 5.229311 6.169886 4.600244 3.726460 47 H 8.287409 8.765385 10.404572 8.603957 6.863703 48 H 7.052164 7.556713 8.545304 6.948594 6.149091 16 17 18 19 20 16 C 0.000000 17 C 2.371433 0.000000 18 C 6.629653 6.764137 0.000000 19 C 1.384675 2.789289 7.987807 0.000000 20 C 2.754718 1.392322 8.103558 2.427392 0.000000 21 C 3.385734 4.165977 6.871750 4.110682 4.783374 22 C 6.649213 7.245916 1.371013 8.005440 8.520216 23 C 2.362879 2.387329 8.614558 1.386538 1.385982 24 C 7.906685 7.741090 1.477375 9.254575 9.112260 25 C 4.520466 4.136683 7.380701 5.116830 4.768362 26 C 9.123432 9.102994 2.511198 10.485741 10.470414 27 C 8.094671 7.509430 2.490156 9.390758 8.881114 28 C 10.315161 10.092637 3.778753 11.668673 11.471177 29 C 9.416604 8.679085 3.767439 10.694185 10.037851 30 C 10.446843 9.903589 4.267977 11.763745 11.275840 31 C 11.800299 11.128331 5.705500 13.101575 12.488975 32 H 2.764103 3.845472 4.313444 3.983922 4.809816 33 H 4.118448 4.469235 3.663531 5.445142 5.720172 34 H 2.933592 4.203747 4.684201 4.221457 5.202428 35 H 4.554795 3.780599 4.061990 5.573121 4.940426 36 H 3.385773 2.959576 5.329535 4.162028 3.805255 37 H 4.575394 4.590703 4.286898 5.533553 5.541584 38 H 3.967217 2.858860 4.912305 5.019341 4.173054 39 H 3.352703 1.083555 6.543406 3.872806 2.149114 40 H 2.154505 3.872224 8.651737 1.082992 3.413421 41 H 3.837870 2.167728 8.866791 3.399869 1.083309 42 H 3.313180 4.671101 7.098968 3.970991 5.178227 43 H 7.566055 8.281635 2.216665 8.913671 9.544452 44 H 5.395747 4.656463 8.120372 5.864544 5.171250 45 H 9.249355 9.497436 2.739095 10.615328 10.840123 46 H 7.326176 6.544818 2.679192 8.576991 7.905035 47 H 11.252287 11.126869 4.655543 12.614882 12.504292 48 H 9.756710 8.763486 4.638924 10.978167 10.086761 21 22 23 24 25 21 C 0.000000 22 C 6.840181 0.000000 23 C 4.735908 8.825354 0.000000 24 C 7.940350 2.542709 9.765250 0.000000 25 C 2.084850 7.698060 5.202387 8.162648 0.000000 26 C 9.023303 3.029419 11.070898 1.402243 9.325086 27 C 8.112201 3.776799 9.708848 1.404941 7.988429 28 C 10.098966 4.408236 12.168835 2.419673 10.199305 29 C 9.294204 4.956401 10.941696 2.423765 8.991930 30 C 10.221457 5.209158 12.110595 2.790746 10.047813 31 C 11.485431 6.622402 13.386576 4.228278 11.168984 32 H 4.764280 4.231849 4.837555 5.695788 5.916404 33 H 3.244610 3.818230 6.099673 4.699964 3.883551 34 H 2.641164 4.447860 5.180680 5.978894 4.128195 35 H 6.314476 4.866450 5.701855 4.848546 6.502231 36 H 5.974410 5.799101 4.307841 6.364756 6.448737 37 H 6.868660 4.680940 5.932875 5.323081 7.526290 38 H 3.764948 5.618293 5.065581 5.615818 3.242584 39 H 4.662112 7.215770 3.373722 7.348350 4.220973 40 H 4.564622 8.520834 2.163274 9.982948 5.817041 41 H 5.619691 9.388278 2.141590 9.776416 5.282044 42 H 1.080939 6.866886 4.854507 8.282390 3.145528 43 H 7.562515 1.080400 9.796919 2.949059 8.485517 44 H 3.128712 8.546564 5.736537 8.773247 1.080217 45 H 9.165647 2.733272 11.319109 2.163706 9.688012 46 H 7.470159 4.040779 8.797816 2.150142 7.232670 47 H 10.972682 5.072057 13.164685 3.404741 11.134138 48 H 9.628328 5.900005 11.093481 3.409758 9.103499 26 27 28 29 30 26 C 0.000000 27 C 2.420254 0.000000 28 C 1.382422 2.791342 0.000000 29 C 2.792978 1.385140 2.430040 0.000000 30 C 2.406891 2.405333 1.402061 1.398315 0.000000 31 C 3.719822 3.719267 2.456665 2.453624 1.437533 32 H 6.807855 6.148805 8.073011 7.525878 8.386680 33 H 5.796518 4.988269 6.895168 6.231939 7.082355 34 H 7.009551 6.451463 8.240028 7.772316 8.576229 35 H 6.173452 4.638288 7.106966 5.819284 6.954770 36 H 7.645788 6.329173 8.695816 7.561158 8.658570 37 H 6.460518 5.516551 7.546408 6.754004 7.673952 38 H 6.952354 5.263110 7.811730 6.351757 7.550055 39 H 8.739795 6.937069 9.621433 8.014735 9.299164 40 H 11.156095 10.226298 12.387595 11.556675 12.571170 41 H 11.158992 9.414019 12.085787 10.491443 11.782310 42 H 9.297008 8.614670 10.452337 9.851513 10.704264 43 H 2.924594 4.316532 4.253195 5.313691 5.286244 44 H 9.941792 8.455153 10.715295 9.350023 10.444265 45 H 1.085252 3.408983 2.131404 3.878092 3.386374 46 H 3.397767 1.083253 3.874497 2.147031 3.392037 47 H 2.146330 3.875925 1.084631 3.410633 2.158692 48 H 3.877811 2.149898 3.411246 1.084875 2.155177 31 32 33 34 35 31 C 0.000000 32 H 9.795004 0.000000 33 H 8.408772 3.331247 0.000000 34 H 9.955517 2.561938 1.782774 0.000000 35 H 8.201669 3.062979 4.271912 4.699793 0.000000 36 H 9.940627 2.505778 4.749605 4.521964 1.777160 37 H 8.984166 2.489841 4.913510 4.833008 1.774212 38 H 8.730432 4.043090 2.566702 3.507508 3.454339 39 H 10.455083 4.299762 4.512258 4.664872 3.450120 40 H 13.935622 4.517797 6.122353 4.687028 6.458657 41 H 12.931011 5.784371 6.575274 6.210206 5.492329 42 H 12.015024 4.670959 3.636104 2.532683 6.699186 43 H 6.627815 5.169449 4.633096 5.211236 5.929356 44 H 11.477492 6.856548 4.772747 5.179850 7.115703 45 H 4.585995 6.832402 5.997144 7.012387 6.635670 46 H 4.597764 5.586909 4.491109 5.953920 3.792561 47 H 2.675342 8.950478 7.787969 9.079847 8.124482 48 H 2.671452 8.061768 6.723143 8.315508 6.044903 36 37 38 39 40 36 H 0.000000 37 H 1.773767 0.000000 38 H 3.966394 4.805060 0.000000 39 H 3.093451 4.633167 2.395553 0.000000 40 H 4.981790 6.201952 5.994680 4.955716 0.000000 41 H 4.461716 6.231436 4.732089 2.503115 4.297772 42 H 6.193553 6.983655 4.576586 5.325705 4.186630 43 H 6.844604 5.659113 6.596247 8.271089 9.362993 44 H 7.134660 8.286843 3.758440 4.581626 6.593473 45 H 7.953291 6.669013 7.472469 9.246374 11.197737 46 H 5.507847 4.920819 4.348008 5.915954 9.464061 47 H 9.679386 8.455902 8.845026 10.681675 13.296770 48 H 7.812448 7.173193 6.448824 7.993867 11.897296 41 42 43 44 45 41 H 0.000000 42 H 6.100913 0.000000 43 H 10.431262 7.521657 0.000000 44 H 5.484473 4.161329 9.337082 0.000000 45 H 11.600577 9.318244 2.273809 10.383807 0.000000 46 H 8.392060 8.038356 4.785660 7.668350 4.300209 47 H 13.139918 11.280026 4.708733 11.660247 2.457858 48 H 10.435280 10.275175 6.334931 9.347783 4.962883 46 47 48 46 H 0.000000 47 H 4.959104 0.000000 48 H 2.484015 4.303563 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2900053 0.0617696 0.0598965 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3109.3203257816 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : TetraHydroFuran, Eps= 7.425700 Eps(inf)= 1.974025 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-44069.chk" B after Tr= 0.000265 0.000909 -0.000024 Rot= 1.000000 -0.000150 0.000052 -0.000019 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= 1009 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 1009 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 41181075. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 243. Iteration 1 A*A^-1 deviation from orthogonality is 2.97D-15 for 1344 233. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 243. Iteration 1 A^-1*A deviation from orthogonality is 2.53D-15 for 2830 2639. Error on total polarization charges = 0.00945 SCF Done: E(RM062X) = -1794.87966011 A.U. after 11 cycles NFock= 11 Conv=0.34D-08 -V/T= 2.0069 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000366187 0.000172192 0.000549368 2 9 -0.000507107 -0.000055086 -0.000314466 3 9 0.001821498 0.000276769 0.000488964 4 8 -0.000595205 -0.000329475 0.000828705 5 7 0.001297606 -0.000651981 0.001436785 6 7 0.003615732 0.001300221 -0.003061206 7 7 -0.003286431 0.003623164 -0.000459196 8 7 -0.000117769 0.001652647 -0.001305251 9 7 0.020472081 0.005827622 -0.009634340 10 6 0.000889248 -0.000541461 -0.001222975 11 6 -0.000297476 -0.000028782 -0.000437839 12 6 0.000274226 -0.001148453 0.001101643 13 6 0.000748950 -0.000323526 0.000975833 14 6 -0.000095385 0.000761250 0.000411371 15 6 -0.004739448 -0.001296903 0.001517097 16 6 -0.000837379 -0.000392555 0.000419671 17 6 -0.000651137 0.000147058 -0.001305826 18 6 0.001852611 0.000034315 0.002061336 19 6 0.000391242 -0.000013984 0.000566025 20 6 -0.000426714 -0.000069579 0.000112374 21 6 -0.000562409 -0.002719819 0.003062987 22 6 0.000685398 0.000364052 -0.002171336 23 6 -0.000890394 -0.000048327 -0.000813997 24 6 -0.000566087 0.000577242 -0.001925672 25 6 0.001843972 0.000521156 -0.002933159 26 6 -0.003320208 -0.000731592 0.000900242 27 6 -0.001599561 -0.001567640 0.004013287 28 6 0.002806104 0.001146713 -0.002483176 29 6 0.000837759 0.000360926 -0.000626294 30 6 0.000295773 -0.000420402 0.001707273 31 6 -0.019774409 -0.005741395 0.009429164 32 1 0.000169104 0.000149036 -0.000277557 33 1 0.000101273 0.000073670 -0.000126611 34 1 0.000253335 0.000069788 -0.000236127 35 1 0.000055518 0.000097283 -0.000002578 36 1 -0.000138755 -0.000008328 0.000010710 37 1 0.000116349 -0.000270884 0.000140295 38 1 0.000048423 -0.000866195 0.000341325 39 1 0.000011342 0.000001867 -0.000125147 40 1 0.000145847 0.000069611 -0.000169752 41 1 0.000040507 -0.000017361 0.000070128 42 1 0.000110815 -0.000187697 0.000263359 43 1 -0.000230548 -0.000010321 -0.000328660 44 1 0.000100881 0.000127896 -0.000203007 45 1 -0.000219083 0.000148781 -0.000414456 46 1 -0.000345824 -0.000036626 0.000095379 47 1 -0.000166482 0.000093509 -0.000367182 48 1 0.000016030 -0.000118394 0.000442491 ------------------------------------------------------------------- Cartesian Forces: Max 0.020472081 RMS 0.002961965 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.023363367 RMS 0.001638617 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 -- RFO/linear search Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 67 68 69 70 71 72 63 ITU= 0 0 0 0 -1 0 0 0 -1 0 0 -1 0 -1 -1 0 0 -1 0 -1 ITU= 0 0 -1 -1 0 -1 0 0 -1 -1 0 0 -1 0 -1 -1 0 0 -1 0 ITU= 0 -1 -1 -1 0 -1 0 0 -1 -1 0 -1 -1 0 0 0 0 0 -1 0 ITU= 0 0 0 0 -1 1 1 0 1 0 0 0 Use linear search instead of GDIIS. Skip linear search -- no minimum in search direction. Steepest descent instead of Quadratic search. Steepest descent step scaled to max of 0.05000. Iteration 1 RMS(Cart)= 0.00673138 RMS(Int)= 0.00000627 Iteration 2 RMS(Cart)= 0.00001459 RMS(Int)= 0.00000093 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000093 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29709 0.00027 0.00000 0.00058 0.00058 3.29767 R2 3.24284 0.00020 0.00000 0.00042 0.00042 3.24326 R3 2.55571 -0.00044 0.00000 -0.00093 -0.00093 2.55478 R4 2.53615 -0.00191 0.00000 -0.00408 -0.00408 2.53207 R5 2.66252 -0.00161 0.00000 -0.00345 -0.00345 2.65906 R6 1.84099 -0.00089 0.00000 -0.00190 -0.00190 1.83910 R7 2.54384 0.00324 0.00000 0.00693 0.00693 2.55077 R8 2.73655 0.00228 0.00000 0.00489 0.00489 2.74144 R9 2.53286 0.00089 0.00000 0.00191 0.00192 2.53478 R10 2.44040 0.00479 0.00000 0.01024 0.01024 2.45064 R11 2.60599 0.00109 0.00000 0.00233 0.00233 2.60832 R12 2.50352 -0.00206 0.00000 -0.00441 -0.00442 2.49911 R13 2.49370 0.00374 0.00000 0.00800 0.00800 2.50170 R14 2.55847 0.00114 0.00000 0.00244 0.00244 2.56091 R15 2.17104 0.02336 0.00000 0.05000 0.05000 2.22104 R16 2.94209 -0.00089 0.00000 -0.00190 -0.00190 2.94019 R17 2.92176 0.00133 0.00000 0.00284 0.00284 2.92460 R18 2.89483 0.00023 0.00000 0.00050 0.00050 2.89533 R19 2.89517 -0.00081 0.00000 -0.00172 -0.00172 2.89344 R20 2.84944 -0.00011 0.00000 -0.00024 -0.00024 2.84920 R21 2.07036 -0.00035 0.00000 -0.00075 -0.00075 2.06960 R22 2.06474 0.00011 0.00000 0.00023 0.00023 2.06497 R23 2.06044 -0.00031 0.00000 -0.00067 -0.00067 2.05977 R24 2.63228 0.00073 0.00000 0.00156 0.00156 2.63384 R25 2.63378 0.00147 0.00000 0.00315 0.00315 2.63693 R26 2.06049 0.00007 0.00000 0.00015 0.00015 2.06064 R27 2.06393 0.00012 0.00000 0.00026 0.00026 2.06419 R28 2.06270 0.00032 0.00000 0.00069 0.00069 2.06340 R29 2.61666 -0.00080 0.00000 -0.00172 -0.00172 2.61493 R30 2.63111 -0.00032 0.00000 -0.00069 -0.00069 2.63042 R31 2.04762 0.00010 0.00000 0.00020 0.00020 2.04783 R32 2.59084 -0.00221 0.00000 -0.00473 -0.00473 2.58611 R33 2.79183 -0.00196 0.00000 -0.00419 -0.00419 2.78765 R34 2.62018 0.00009 0.00000 0.00018 0.00018 2.62036 R35 2.04656 -0.00023 0.00000 -0.00050 -0.00050 2.04606 R36 2.61913 -0.00063 0.00000 -0.00135 -0.00135 2.61777 R37 2.04716 -0.00008 0.00000 -0.00017 -0.00017 2.04698 R38 2.04268 0.00026 0.00000 0.00055 0.00055 2.04323 R39 2.04166 -0.00040 0.00000 -0.00086 -0.00086 2.04080 R40 2.64986 -0.00090 0.00000 -0.00194 -0.00194 2.64792 R41 2.65495 -0.00382 0.00000 -0.00817 -0.00817 2.64678 R42 2.04131 0.00022 0.00000 0.00048 0.00048 2.04180 R43 2.61240 0.00308 0.00000 0.00659 0.00659 2.61899 R44 2.05083 -0.00043 0.00000 -0.00093 -0.00093 2.04990 R45 2.61754 0.00177 0.00000 0.00378 0.00378 2.62132 R46 2.04705 0.00024 0.00000 0.00051 0.00051 2.04756 R47 2.64951 -0.00188 0.00000 -0.00402 -0.00402 2.64549 R48 2.04966 -0.00034 0.00000 -0.00073 -0.00073 2.04893 R49 2.64243 0.00050 0.00000 0.00108 0.00108 2.64351 R50 2.05012 -0.00046 0.00000 -0.00098 -0.00098 2.04914 R51 2.71654 0.00072 0.00000 0.00153 0.00153 2.71808 A1 1.55992 0.00041 0.00000 0.00088 0.00088 1.56080 A2 1.87768 -0.00053 0.00000 -0.00114 -0.00114 1.87654 A3 2.09452 0.00156 0.00000 0.00334 0.00334 2.09786 A4 1.91568 -0.00129 0.00000 -0.00275 -0.00275 1.91293 A5 2.26483 -0.00027 0.00000 -0.00058 -0.00059 2.26424 A6 1.95311 -0.00081 0.00000 -0.00172 -0.00172 1.95139 A7 1.78780 0.00257 0.00000 0.00551 0.00551 1.79331 A8 1.78863 0.00155 0.00000 0.00332 0.00331 1.79194 A9 1.87251 -0.00018 0.00000 -0.00038 -0.00038 1.87213 A10 1.90197 0.00003 0.00000 0.00007 0.00007 1.90204 A11 1.92968 -0.00014 0.00000 -0.00030 -0.00030 1.92937 A12 1.92222 -0.00017 0.00000 -0.00036 -0.00036 1.92187 A13 1.91081 -0.00008 0.00000 -0.00017 -0.00017 1.91065 A14 1.92595 0.00051 0.00000 0.00109 0.00109 1.92704 A15 1.94077 -0.00007 0.00000 -0.00016 -0.00016 1.94062 A16 1.94838 -0.00008 0.00000 -0.00017 -0.00017 1.94821 A17 1.85766 0.00004 0.00000 0.00009 0.00009 1.85775 A18 1.92034 0.00009 0.00000 0.00020 0.00020 1.92054 A19 1.91192 0.00001 0.00000 0.00002 0.00002 1.91194 A20 1.88263 0.00001 0.00000 0.00002 0.00002 1.88265 A21 1.92337 0.00194 0.00000 0.00415 0.00415 1.92752 A22 1.90165 -0.00060 0.00000 -0.00128 -0.00128 1.90037 A23 1.87820 -0.00055 0.00000 -0.00117 -0.00117 1.87703 A24 1.89633 -0.00056 0.00000 -0.00119 -0.00119 1.89513 A25 1.95247 -0.00050 0.00000 -0.00107 -0.00107 1.95140 A26 1.91127 0.00026 0.00000 0.00056 0.00056 1.91183 A27 2.13109 0.00084 0.00000 0.00179 0.00179 2.13288 A28 2.11636 -0.00055 0.00000 -0.00117 -0.00117 2.11519 A29 2.03574 -0.00029 0.00000 -0.00062 -0.00062 2.03512 A30 1.91692 -0.00009 0.00000 -0.00020 -0.00020 1.91672 A31 1.92930 -0.00006 0.00000 -0.00012 -0.00012 1.92918 A32 1.91912 -0.00005 0.00000 -0.00010 -0.00010 1.91902 A33 1.90290 0.00008 0.00000 0.00018 0.00018 1.90308 A34 1.89909 0.00007 0.00000 0.00015 0.00015 1.89924 A35 1.89606 0.00004 0.00000 0.00010 0.00010 1.89616 A36 1.99044 -0.00110 0.00000 -0.00236 -0.00236 1.98808 A37 2.11397 0.00021 0.00000 0.00044 0.00044 2.11441 A38 2.17877 0.00090 0.00000 0.00192 0.00192 2.18068 A39 2.07369 0.00059 0.00000 0.00126 0.00126 2.07495 A40 2.04915 -0.00047 0.00000 -0.00100 -0.00100 2.04815 A41 2.16032 -0.00012 0.00000 -0.00026 -0.00026 2.16006 A42 2.12752 -0.00006 0.00000 -0.00014 -0.00014 2.12738 A43 2.06224 0.00011 0.00000 0.00024 0.00024 2.06248 A44 2.09339 -0.00005 0.00000 -0.00010 -0.00010 2.09329 A45 2.00166 0.00056 0.00000 0.00119 0.00119 2.00284 A46 2.07569 0.00002 0.00000 0.00003 0.00003 2.07573 A47 2.20582 -0.00057 0.00000 -0.00122 -0.00122 2.20460 A48 2.04208 0.00010 0.00000 0.00022 0.00022 2.04230 A49 2.11457 -0.00004 0.00000 -0.00009 -0.00009 2.11448 A50 2.12653 -0.00006 0.00000 -0.00013 -0.00013 2.12640 A51 2.06770 -0.00017 0.00000 -0.00037 -0.00037 2.06733 A52 2.12476 0.00007 0.00000 0.00015 0.00015 2.12491 A53 2.09073 0.00010 0.00000 0.00022 0.00022 2.09095 A54 1.92809 -0.00131 0.00000 -0.00280 -0.00280 1.92529 A55 2.13891 0.00045 0.00000 0.00096 0.00096 2.13987 A56 2.21618 0.00086 0.00000 0.00184 0.00184 2.21801 A57 1.91960 0.00094 0.00000 0.00202 0.00202 1.92162 A58 2.11108 -0.00045 0.00000 -0.00095 -0.00095 2.11013 A59 2.25248 -0.00050 0.00000 -0.00107 -0.00107 2.25141 A60 2.06763 -0.00030 0.00000 -0.00065 -0.00065 2.06698 A61 2.08254 -0.00024 0.00000 -0.00051 -0.00051 2.08203 A62 2.13302 0.00054 0.00000 0.00116 0.00116 2.13417 A63 2.11841 0.00013 0.00000 0.00027 0.00027 2.11868 A64 2.08573 -0.00044 0.00000 -0.00095 -0.00094 2.08478 A65 2.07905 0.00031 0.00000 0.00067 0.00067 2.07972 A66 2.00442 -0.00153 0.00000 -0.00327 -0.00328 2.00114 A67 2.12347 0.00062 0.00000 0.00133 0.00134 2.12480 A68 2.15530 0.00090 0.00000 0.00194 0.00194 2.15724 A69 2.10603 0.00015 0.00000 0.00032 0.00032 2.10635 A70 2.10039 -0.00031 0.00000 -0.00065 -0.00065 2.09974 A71 2.07668 0.00016 0.00000 0.00033 0.00033 2.07702 A72 2.10515 0.00011 0.00000 0.00024 0.00024 2.10539 A73 2.07700 -0.00033 0.00000 -0.00071 -0.00071 2.07629 A74 2.10104 0.00022 0.00000 0.00046 0.00046 2.10150 A75 2.08786 -0.00030 0.00000 -0.00065 -0.00065 2.08721 A76 2.10204 0.00039 0.00000 0.00083 0.00083 2.10287 A77 2.09327 -0.00009 0.00000 -0.00018 -0.00018 2.09308 A78 2.08692 0.00043 0.00000 0.00092 0.00092 2.08784 A79 2.10356 -0.00018 0.00000 -0.00038 -0.00038 2.10318 A80 2.09270 -0.00025 0.00000 -0.00054 -0.00054 2.09216 A81 2.10133 -0.00071 0.00000 -0.00151 -0.00151 2.09982 A82 2.09079 0.00017 0.00000 0.00036 0.00036 2.09115 A83 2.09105 0.00054 0.00000 0.00115 0.00115 2.09221 A84 3.14194 -0.00001 0.00000 -0.00002 -0.00002 3.14192 A85 3.14397 -0.00016 0.00000 -0.00033 -0.00033 3.14364 D1 0.00784 -0.00008 0.00000 -0.00018 -0.00018 0.00766 D2 -3.13756 -0.00002 0.00000 -0.00004 -0.00004 -3.13760 D3 -0.00758 0.00006 0.00000 0.00013 0.00013 -0.00744 D4 3.12745 -0.00000 0.00000 -0.00000 -0.00000 3.12744 D5 -2.89411 0.00001 0.00000 0.00002 0.00002 -2.89410 D6 -0.81324 -0.00027 0.00000 -0.00059 -0.00059 -0.81382 D7 1.30642 0.00029 0.00000 0.00062 0.00062 1.30704 D8 3.03085 -0.00003 0.00000 -0.00007 -0.00007 3.03078 D9 0.01316 -0.00002 0.00000 -0.00004 -0.00004 0.01313 D10 -1.02537 0.00004 0.00000 0.00009 0.00009 -1.02528 D11 1.05373 0.00016 0.00000 0.00033 0.00033 1.05406 D12 3.12461 -0.00017 0.00000 -0.00037 -0.00037 3.12424 D13 1.96433 -0.00001 0.00000 -0.00002 -0.00002 1.96431 D14 -2.23975 0.00010 0.00000 0.00022 0.00022 -2.23954 D15 -0.16887 -0.00023 0.00000 -0.00048 -0.00048 -0.16936 D16 -0.01785 -0.00002 0.00000 -0.00004 -0.00004 -0.01788 D17 3.12635 0.00012 0.00000 0.00026 0.00026 3.12661 D18 -3.01976 -0.00016 0.00000 -0.00034 -0.00034 -3.02010 D19 0.12444 -0.00002 0.00000 -0.00004 -0.00004 0.12440 D20 -0.00567 0.00006 0.00000 0.00014 0.00014 -0.00553 D21 3.13990 -0.00000 0.00000 -0.00001 -0.00001 3.13989 D22 -0.00045 -0.00000 0.00000 -0.00001 -0.00001 -0.00046 D23 -3.13740 0.00004 0.00000 0.00008 0.00008 -3.13732 D24 -0.00469 0.00009 0.00000 0.00020 0.00020 -0.00450 D25 3.13307 -0.00004 0.00000 -0.00008 -0.00008 3.13299 D26 0.01375 0.00010 0.00000 0.00021 0.00022 0.01396 D27 -3.13059 -0.00005 0.00000 -0.00010 -0.00010 -3.13069 D28 -0.00550 -0.00012 0.00000 -0.00026 -0.00026 -0.00576 D29 3.14000 0.00001 0.00000 0.00002 0.00002 3.14002 D30 -0.92705 0.00007 0.00000 0.00015 0.00015 -0.92690 D31 1.22489 0.00008 0.00000 0.00017 0.00017 1.22506 D32 -3.00825 0.00007 0.00000 0.00015 0.00015 -3.00809 D33 -2.99487 0.00023 0.00000 0.00049 0.00049 -2.99438 D34 -0.84293 0.00024 0.00000 0.00051 0.00051 -0.84242 D35 1.20712 0.00023 0.00000 0.00049 0.00049 1.20761 D36 1.16766 -0.00025 0.00000 -0.00053 -0.00053 1.16713 D37 -2.96358 -0.00024 0.00000 -0.00051 -0.00051 -2.96409 D38 -0.91353 -0.00025 0.00000 -0.00053 -0.00053 -0.91406 D39 1.29094 0.00012 0.00000 0.00026 0.00026 1.29119 D40 -0.79141 0.00004 0.00000 0.00009 0.00009 -0.79132 D41 -2.90350 0.00041 0.00000 0.00087 0.00087 -2.90263 D42 -2.94261 -0.00017 0.00000 -0.00037 -0.00037 -2.94297 D43 1.25823 -0.00025 0.00000 -0.00054 -0.00054 1.25770 D44 -0.85386 0.00012 0.00000 0.00025 0.00025 -0.85361 D45 -0.83099 -0.00005 0.00000 -0.00010 -0.00010 -0.83109 D46 -2.91334 -0.00013 0.00000 -0.00027 -0.00027 -2.91360 D47 1.25775 0.00024 0.00000 0.00052 0.00052 1.25827 D48 -3.04192 -0.00027 0.00000 -0.00057 -0.00057 -3.04249 D49 0.10045 -0.00024 0.00000 -0.00050 -0.00050 0.09995 D50 1.18191 0.00008 0.00000 0.00017 0.00017 1.18209 D51 -1.95890 0.00011 0.00000 0.00024 0.00024 -1.95866 D52 -0.93649 0.00001 0.00000 0.00003 0.00003 -0.93647 D53 2.20588 0.00004 0.00000 0.00009 0.00009 2.20597 D54 1.10807 -0.00004 0.00000 -0.00008 -0.00008 1.10799 D55 -0.99240 -0.00005 0.00000 -0.00010 -0.00010 -0.99249 D56 -3.08578 -0.00004 0.00000 -0.00008 -0.00008 -3.08586 D57 -1.05983 0.00005 0.00000 0.00010 0.00010 -1.05973 D58 3.12289 0.00004 0.00000 0.00009 0.00009 3.12297 D59 1.02950 0.00005 0.00000 0.00011 0.00011 1.02961 D60 -3.12663 -0.00002 0.00000 -0.00005 -0.00005 -3.12669 D61 1.05608 -0.00003 0.00000 -0.00007 -0.00007 1.05601 D62 -1.03730 -0.00002 0.00000 -0.00005 -0.00005 -1.03735 D63 1.85905 -0.00001 0.00000 -0.00001 -0.00001 1.85903 D64 -1.28678 0.00006 0.00000 0.00013 0.00013 -1.28665 D65 -2.26064 -0.00009 0.00000 -0.00019 -0.00019 -2.26083 D66 0.87671 -0.00002 0.00000 -0.00004 -0.00004 0.87667 D67 -0.17590 -0.00002 0.00000 -0.00004 -0.00004 -0.17593 D68 2.96146 0.00005 0.00000 0.00011 0.00011 2.96157 D69 0.00724 0.00001 0.00000 0.00003 0.00003 0.00727 D70 3.14053 0.00000 0.00000 0.00000 0.00000 3.14053 D71 -3.13509 -0.00002 0.00000 -0.00004 -0.00004 -3.13513 D72 -0.00181 -0.00003 0.00000 -0.00006 -0.00006 -0.00187 D73 3.14058 -0.00001 0.00000 -0.00001 -0.00001 3.14057 D74 0.00736 0.00000 0.00000 0.00000 0.00000 0.00736 D75 -0.00028 0.00002 0.00000 0.00005 0.00005 -0.00023 D76 -3.13350 0.00003 0.00000 0.00006 0.00006 -3.13343 D77 3.13588 0.00001 0.00000 0.00002 0.00002 3.13590 D78 -0.00399 0.00001 0.00000 0.00002 0.00002 -0.00397 D79 0.00249 0.00002 0.00000 0.00004 0.00004 0.00253 D80 -3.13738 0.00002 0.00000 0.00003 0.00003 -3.13734 D81 0.00153 -0.00001 0.00000 -0.00002 -0.00002 0.00151 D82 -3.14020 0.00000 0.00000 0.00000 0.00000 -3.14019 D83 3.13460 -0.00001 0.00000 -0.00003 -0.00003 3.13458 D84 -0.00713 -0.00000 0.00000 -0.00001 -0.00001 -0.00713 D85 0.00628 -0.00005 0.00000 -0.00011 -0.00011 0.00617 D86 -3.12806 0.00002 0.00000 0.00004 0.00004 -3.12802 D87 -3.14035 -0.00010 0.00000 -0.00021 -0.00021 -3.14056 D88 0.00849 -0.00003 0.00000 -0.00006 -0.00006 0.00843 D89 -2.96451 -0.00004 0.00000 -0.00009 -0.00009 -2.96460 D90 0.17563 -0.00001 0.00000 -0.00002 -0.00002 0.17561 D91 0.18231 0.00001 0.00000 0.00001 0.00001 0.18232 D92 -2.96073 0.00004 0.00000 0.00008 0.00008 -2.96065 D93 3.14088 -0.00000 0.00000 -0.00000 -0.00000 3.14087 D94 -0.00111 -0.00000 0.00000 -0.00000 -0.00000 -0.00111 D95 -0.00246 0.00000 0.00000 0.00001 0.00001 -0.00245 D96 3.13874 0.00000 0.00000 0.00000 0.00000 3.13875 D97 3.14038 -0.00000 0.00000 -0.00001 -0.00001 3.14037 D98 -0.00081 -0.00000 0.00000 -0.00001 -0.00001 -0.00082 D99 -0.00107 -0.00001 0.00000 -0.00003 -0.00003 -0.00110 D100 3.14092 -0.00001 0.00000 -0.00003 -0.00003 3.14089 D101 -3.13488 0.00002 0.00000 0.00004 0.00004 -3.13484 D102 0.02003 0.00000 0.00000 0.00001 0.00001 0.02003 D103 0.00815 -0.00001 0.00000 -0.00002 -0.00002 0.00813 D104 -3.12013 -0.00003 0.00000 -0.00005 -0.00005 -3.12018 D105 3.13729 -0.00004 0.00000 -0.00009 -0.00009 3.13721 D106 -0.00317 -0.00000 0.00000 -0.00000 -0.00000 -0.00317 D107 -0.00571 -0.00001 0.00000 -0.00003 -0.00003 -0.00573 D108 3.13701 0.00003 0.00000 0.00006 0.00006 3.13707 D109 -0.00497 0.00002 0.00000 0.00004 0.00004 -0.00493 D110 -3.13958 0.00000 0.00000 0.00001 0.00001 -3.13957 D111 3.12349 0.00003 0.00000 0.00007 0.00007 3.12356 D112 -0.01112 0.00002 0.00000 0.00003 0.00003 -0.01109 D113 0.00014 0.00002 0.00000 0.00005 0.00005 0.00019 D114 -3.14002 0.00002 0.00000 0.00005 0.00005 -3.13997 D115 3.14059 -0.00002 0.00000 -0.00004 -0.00004 3.14055 D116 0.00043 -0.00002 0.00000 -0.00004 -0.00004 0.00039 D117 -0.00072 -0.00001 0.00000 -0.00001 -0.00001 -0.00073 D118 -3.13877 -0.00001 0.00000 -0.00003 -0.00003 -3.13881 D119 3.13392 0.00001 0.00000 0.00003 0.00003 3.13395 D120 -0.00413 0.00000 0.00000 0.00001 0.00001 -0.00412 D121 0.00312 -0.00002 0.00000 -0.00003 -0.00003 0.00309 D122 3.14118 -0.00001 0.00000 -0.00002 -0.00002 3.14116 D123 -3.13989 -0.00002 0.00000 -0.00003 -0.00003 -3.13992 D124 -0.00184 -0.00001 0.00000 -0.00001 -0.00001 -0.00185 Item Value Threshold Converged? Maximum Force 0.023363 0.000002 NO RMS Force 0.001639 0.000001 NO Maximum Displacement 0.057521 0.000006 NO RMS Displacement 0.006732 0.000004 NO Predicted change in Energy=-7.311271D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.756705 -1.545857 2.615106 2 9 0 -3.557713 -0.929148 1.739023 3 9 0 -6.936530 -0.988444 -1.496959 4 8 0 -0.783648 0.312735 -1.218858 5 7 0 -2.211319 2.003031 0.789646 6 7 0 1.571028 -1.034126 0.241021 7 7 0 -1.999279 2.748030 -0.315797 8 7 0 -3.841438 3.461406 0.769696 9 7 0 8.715543 0.764347 -1.747865 10 6 0 -1.506689 -0.176877 -0.115469 11 6 0 -0.866370 -1.535657 0.290081 12 6 0 -1.392042 0.834536 1.050317 13 6 0 -2.976062 -0.396275 -0.489986 14 6 0 -0.778177 -2.485315 -0.907739 15 6 0 0.499059 -1.346156 0.900773 16 6 0 -3.935203 -0.766376 0.451107 17 6 0 -3.419168 -0.233788 -1.803151 18 6 0 2.670036 -0.927603 1.069247 19 6 0 -5.269890 -0.971681 0.149009 20 6 0 -4.750217 -0.430487 -2.159760 21 6 0 -3.317277 2.431763 1.415949 22 6 0 2.415652 -1.166522 2.392511 23 6 0 -5.650756 -0.796089 -1.172681 24 6 0 3.975297 -0.572457 0.480808 25 6 0 -3.000788 3.611052 -0.282639 26 6 0 5.158619 -0.653783 1.226832 27 6 0 4.036724 -0.146168 -0.851945 28 6 0 6.376134 -0.308869 0.661649 29 6 0 5.250344 0.198776 -1.428400 30 6 0 6.423331 0.119438 -0.670319 31 6 0 7.684738 0.475305 -1.262810 32 1 0 -1.519131 -1.969981 1.054737 33 1 0 -0.348649 1.146829 1.139062 34 1 0 -1.725168 0.403626 1.994460 35 1 0 -0.117041 -2.064027 -1.665690 36 1 0 -1.766596 -2.643251 -1.345062 37 1 0 -0.379084 -3.450522 -0.589385 38 1 0 -1.023154 1.248965 -1.333942 39 1 0 -2.692993 0.046257 -2.557187 40 1 0 -5.980420 -1.255046 0.915265 41 1 0 -5.091455 -0.304954 -3.180132 42 1 0 -3.689621 1.972017 2.320965 43 1 0 3.094859 -1.135227 3.231549 44 1 0 -3.121400 4.371272 -1.040885 45 1 0 5.135143 -1.000546 2.254405 46 1 0 3.120293 -0.088513 -1.427144 47 1 0 7.290037 -0.374803 1.241321 48 1 0 5.295335 0.529979 -2.459956 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.445453 0.000000 3 F 8.741033 4.678836 0.000000 4 O 4.530599 4.241081 6.295107 0.000000 5 N 4.973538 3.363297 6.041946 2.988216 0.000000 6 N 2.561498 5.344064 8.683387 3.080549 4.881748 7 N 5.884140 4.491396 6.303399 2.867741 1.349810 8 N 7.044228 4.505226 5.875244 4.818564 2.187360 9 N 9.365664 12.870864 15.751909 9.524623 11.285815 10 C 3.801723 2.865615 5.661301 1.407117 2.463278 11 C 2.835528 3.116185 6.351362 2.387529 3.818477 12 C 3.568186 2.876635 6.368141 2.406569 1.450705 13 C 4.989658 2.364477 4.129161 2.416739 2.824705 14 C 3.955866 4.141597 6.364992 2.815299 5.008019 15 C 1.745051 4.163407 7.820810 2.981625 4.309937 16 C 5.225370 1.351933 3.585002 3.726334 3.279635 17 C 6.219360 3.612439 3.610415 2.754279 3.631096 18 C 2.536288 6.263662 9.943603 4.324557 5.700388 19 C 6.536908 2.336986 2.342474 4.862834 4.314416 20 C 7.373574 4.107461 2.351720 4.143832 4.589881 21 C 5.818657 3.384954 5.769042 4.225135 1.341346 22 C 1.716260 6.013692 10.130302 5.046356 5.833019 23 C 7.480979 3.588391 1.339916 4.992030 4.849281 24 C 3.982721 7.645690 11.097414 5.130301 6.708408 25 C 7.007810 5.001070 6.174140 4.083027 2.087771 26 C 4.701058 8.735709 12.402567 6.498160 7.846386 27 C 4.973741 8.062360 11.024418 4.856048 6.808225 28 C 6.076521 10.011333 13.503645 7.428672 8.894133 29 C 6.291778 9.427971 12.244758 6.038704 7.990712 30 C 6.758540 10.321129 13.431181 7.230408 8.957488 31 C 8.192739 11.720759 14.696220 8.470060 10.221471 32 H 2.791785 2.389016 6.068178 3.304688 4.041562 33 H 3.263597 3.868814 7.410005 2.538646 2.079595 34 H 3.216424 2.280297 6.425431 3.349647 2.060587 35 H 4.399676 4.971744 6.905851 2.508589 5.191881 36 H 4.822267 3.956998 5.430440 3.117687 5.132514 37 H 3.896990 4.677873 7.062975 3.836927 5.916084 38 H 5.154989 4.539965 6.324602 0.973208 2.547544 39 H 6.417777 4.489607 4.494696 2.346857 3.906695 40 H 6.954343 2.579592 2.608457 5.832569 4.983671 41 H 8.326200 5.190382 2.589311 4.773399 5.420435 42 H 5.677303 2.961894 5.820936 4.871164 2.128680 43 H 2.452669 6.821057 11.090948 6.078284 6.630768 44 H 7.963566 6.001060 6.594679 4.687055 3.128523 45 H 4.426983 8.708413 12.641130 6.987156 8.070780 46 H 4.904098 7.438215 10.097250 3.930031 6.141238 47 H 6.778132 10.873302 14.500688 8.468151 9.804788 48 H 7.117901 9.906409 12.363313 6.208185 8.311417 6 7 8 9 10 6 N 0.000000 7 N 5.230855 0.000000 8 N 7.055785 2.254052 0.000000 9 N 7.631138 10.990597 13.087781 0.000000 10 C 3.214701 2.972854 4.412672 10.394453 0.000000 11 C 2.488946 4.472197 5.835384 10.062620 1.555879 12 C 3.595364 2.428263 3.602601 10.487995 1.547629 13 C 4.649436 3.297135 4.149383 11.816215 1.532140 14 C 2.990712 5.406420 6.896437 10.069600 2.547019 15 C 1.296824 4.948140 6.478407 8.887076 2.534361 16 C 5.516739 4.084972 4.240806 12.931357 2.562459 17 C 5.451719 3.622092 4.522424 12.175818 2.551291 18 C 1.380262 6.101731 7.858271 6.880914 4.405925 19 C 6.841822 4.974856 4.698722 14.219855 3.855300 20 C 6.788687 4.590297 4.955242 13.524939 3.842384 21 C 6.106421 2.199111 1.323840 12.553038 3.525404 22 C 2.315130 6.492323 7.949995 7.782005 4.759635 23 C 7.362702 5.160263 5.017243 14.462239 4.321390 24 C 2.459907 6.881553 8.800957 5.405920 5.528490 25 C 6.538609 1.322471 1.355173 12.145907 4.075376 26 C 3.739958 8.073879 9.906805 4.848879 6.815830 27 C 2.839490 6.715443 8.815314 4.850058 5.592207 28 C 4.877701 8.969257 10.891530 3.525676 7.922136 29 C 4.224260 7.764896 9.906406 3.525555 6.893649 30 C 5.070117 8.830375 10.890724 2.613667 7.954928 31 C 6.474360 9.992111 12.078933 1.175323 9.285692 32 H 3.329721 4.936449 5.913910 10.958088 2.141205 33 H 3.041086 2.721220 4.206338 9.520516 2.160348 34 H 4.000824 3.302825 3.915184 11.097008 2.199208 35 H 2.746966 5.340498 7.094550 9.274751 2.809918 36 H 4.030469 5.493582 6.785574 11.029471 2.768113 37 H 3.214263 6.412638 7.849188 10.090563 3.494687 38 H 3.797735 2.058309 4.154866 9.759529 1.936882 39 H 5.213355 3.578358 4.904113 11.459728 2.723802 40 H 7.584707 5.778375 5.180865 15.071216 4.715838 41 H 7.524936 5.204487 5.599032 13.922212 4.717956 42 H 6.406051 3.226758 2.155868 13.111138 3.913968 43 H 3.357907 7.322130 8.677671 7.745647 5.770200 44 H 7.271898 2.102338 2.150469 12.394473 4.914199 45 H 4.093624 8.459180 10.133725 5.652636 7.099906 46 H 2.465194 5.957440 8.117496 5.668955 4.810121 47 H 5.843147 9.923109 11.783407 3.502138 8.902946 48 H 4.859235 7.920137 10.124453 3.501403 7.229371 11 12 13 14 15 11 C 0.000000 12 C 2.544033 0.000000 13 C 2.521407 2.529139 0.000000 14 C 1.531143 3.902848 3.060931 0.000000 15 C 1.507731 2.890336 3.861729 2.489925 0.000000 16 C 3.167879 3.064252 1.393766 3.842919 4.494555 17 C 3.548698 3.659622 1.395402 3.584127 4.888872 18 C 3.671920 4.427863 5.881491 4.269088 2.217366 19 C 4.441729 4.371782 2.449705 4.856263 5.829765 20 C 4.723070 4.814791 2.436584 4.644026 6.144934 21 C 4.797389 2.528112 3.427363 6.002017 5.394674 22 C 3.915118 4.506024 6.162195 4.778222 2.435340 23 C 5.057369 5.073194 2.789249 5.163885 6.513218 24 C 4.940230 5.577840 7.021030 5.308728 3.585974 25 C 5.601104 3.474749 4.012764 6.518929 6.182500 26 C 6.160820 6.719926 8.317860 6.569356 4.721990 27 C 5.222570 5.835400 7.026574 5.353316 4.126386 28 C 7.355062 7.861488 9.423240 7.640946 5.972700 29 C 6.586017 7.118252 8.301111 6.619553 5.512401 30 C 7.536674 8.034426 9.415257 7.661776 6.301848 31 C 8.920588 9.373769 10.724251 8.972863 7.722227 32 H 1.095186 2.807398 2.642985 2.160068 2.118008 33 H 2.860863 1.092736 3.455180 4.191223 2.643930 34 H 2.720893 1.089983 2.894313 4.203038 3.033987 35 H 2.160025 4.171808 3.512502 1.090446 2.735260 36 H 2.170453 4.239473 2.691257 1.092323 3.443752 37 H 2.162780 4.698556 4.010311 1.091902 2.723979 38 H 3.227406 2.447963 2.689409 3.766498 3.747764 39 H 3.734426 3.915092 2.132904 3.577157 4.907698 40 H 5.159758 5.043590 3.426133 5.648030 6.480136 41 H 5.604315 5.734177 3.423465 5.340610 6.999409 42 H 4.939535 2.861342 3.744252 6.226463 5.529219 43 H 4.950143 5.363770 7.159047 5.827250 3.495023 44 H 6.461304 4.457837 4.801471 7.247152 7.040365 45 H 6.337434 6.886327 8.584198 6.868118 4.842008 46 H 4.575650 5.229819 6.175640 4.605704 3.724477 47 H 8.293336 8.767981 10.411084 8.612130 6.868543 48 H 7.056641 7.558822 8.553054 6.956215 6.149687 16 17 18 19 20 16 C 0.000000 17 C 2.373104 0.000000 18 C 6.636059 6.768342 0.000000 19 C 1.383764 2.789371 7.993198 0.000000 20 C 2.755666 1.391960 8.107636 2.427626 0.000000 21 C 3.397182 4.180688 6.874116 4.123259 4.799113 22 C 6.653010 7.246979 1.368511 8.008672 8.521420 23 C 2.362348 2.386139 8.618533 1.386635 1.385265 24 C 7.912932 7.746566 1.475159 9.259749 9.117420 25 C 4.535790 4.155694 7.388182 5.131918 4.787287 26 C 9.127542 9.106899 2.508556 10.488878 10.473962 27 C 8.101496 7.516835 2.483838 9.396619 8.888282 28 C 10.323629 10.100931 3.779435 11.676129 11.479147 29 C 9.425409 8.688382 3.763636 10.702033 10.046993 30 C 10.456648 9.913771 4.267271 11.772563 11.285788 31 C 11.811110 11.139637 5.705600 13.111422 12.500123 32 H 2.765943 3.846041 4.316930 3.985616 4.810712 33 H 4.122743 4.471108 3.663414 5.448569 5.722233 34 H 2.938554 4.206873 4.684657 4.226371 5.206170 35 H 4.554458 3.777924 4.066834 5.571194 4.937497 36 H 3.384042 2.957423 5.334421 4.159263 3.802900 37 H 4.575286 4.589413 4.291074 5.532618 5.540171 38 H 3.965858 2.856501 4.914511 5.016491 4.170555 39 H 3.354592 1.083663 6.546870 3.872995 2.148814 40 H 2.153405 3.872049 8.658021 1.082726 3.413074 41 H 3.838714 2.167414 8.870493 3.399933 1.083218 42 H 3.324978 4.684769 7.100692 3.984972 5.193629 43 H 7.568929 8.282110 2.213399 8.916156 9.545056 44 H 5.411446 4.677211 8.128436 5.880392 5.192477 45 H 9.250832 9.498837 2.736178 10.615942 10.841133 46 H 7.332623 6.551873 2.671847 8.582507 7.911928 47 H 11.259831 11.134441 4.656136 12.621457 12.511521 48 H 9.765125 8.772531 4.633790 10.985703 10.095827 21 22 23 24 25 21 C 0.000000 22 C 6.838700 0.000000 23 C 4.750279 8.826934 0.000000 24 C 7.942384 2.537718 9.769592 0.000000 25 C 2.091911 7.701914 5.218945 8.170090 0.000000 26 C 9.022038 3.024165 11.073414 1.401219 9.329697 27 C 8.116059 3.767690 9.714553 1.400617 7.997962 28 C 10.101596 4.406457 12.175723 2.422024 10.207063 29 C 9.299499 4.949633 10.949389 2.421904 9.002087 30 C 10.226378 5.205392 12.119163 2.792254 10.057618 31 C 11.491206 6.619685 13.396266 4.230598 11.179182 32 H 4.768559 4.232931 4.838361 5.698351 5.927210 33 H 3.246610 3.816292 6.101756 4.699548 3.889406 34 H 2.642504 4.446370 5.184625 5.978226 4.135211 35 H 6.320612 4.867139 5.698484 4.855869 6.514242 36 H 5.981937 5.800120 4.304465 6.371132 6.462839 37 H 6.874273 4.681764 5.931001 5.328153 7.538783 38 H 3.771460 5.616620 5.061911 5.620979 3.255109 39 H 4.676129 7.215858 3.372649 7.353796 4.239820 40 H 4.575541 8.525499 2.163062 9.988542 5.830274 41 H 5.635715 9.388999 2.141002 9.781617 5.301081 42 H 1.081231 6.865122 4.869705 8.283205 3.152726 43 H 7.558791 1.079947 9.797859 2.942525 8.487262 44 H 3.136255 8.550691 5.754705 8.781749 1.080472 45 H 9.161177 2.728048 11.319113 2.161978 9.690036 46 H 7.475111 4.030928 8.803222 2.146046 7.243226 47 H 10.973715 5.070669 13.170763 3.406604 11.140493 48 H 9.634133 5.892124 11.101011 3.406753 9.113692 26 27 28 29 30 26 C 0.000000 27 C 2.416119 0.000000 28 C 1.385908 2.791106 0.000000 29 C 2.790255 1.387140 2.427635 0.000000 30 C 2.407602 2.408199 1.399933 1.398885 0.000000 31 C 3.722154 3.723311 2.455792 2.455639 1.438345 32 H 6.808402 6.150550 8.077687 7.529626 8.391912 33 H 5.794817 4.986728 6.897078 6.232125 7.084427 34 H 7.006703 6.450094 8.241064 7.772754 8.577870 35 H 6.179648 4.646948 7.117472 5.829700 6.966688 36 H 7.650570 6.336964 8.705187 7.571097 8.669639 37 H 6.464252 5.521509 7.554339 6.761049 7.682709 38 H 6.956459 5.270777 7.820402 6.361493 7.560844 39 H 8.743950 6.945069 9.629958 8.024589 9.309833 40 H 11.159605 10.232098 12.395322 11.564446 12.579997 41 H 11.162752 9.421748 12.094002 10.501196 11.792776 42 H 9.294261 8.616872 10.453477 9.855206 10.707549 43 H 2.917153 4.305841 4.249002 5.304790 5.279913 44 H 9.947484 8.466505 10.724061 9.361943 10.455491 45 H 1.084759 3.403806 2.134326 3.874880 3.386415 46 H 3.393801 1.083524 3.874546 2.149337 3.395009 47 H 2.149647 3.875317 1.084245 3.408336 2.156344 48 H 3.874582 2.151041 3.408256 1.084356 2.154929 31 32 33 34 35 31 C 0.000000 32 H 9.801105 0.000000 33 H 8.411613 3.330412 0.000000 34 H 9.957976 2.561160 1.782936 0.000000 35 H 8.214516 3.061931 4.269645 4.698093 0.000000 36 H 9.952883 2.504710 4.748279 4.520795 1.777452 37 H 8.993934 2.488945 4.911628 4.831424 1.774674 38 H 8.742482 4.038984 2.565373 3.505094 3.450653 39 H 10.466938 4.299903 4.513255 4.667107 3.447259 40 H 13.945417 4.520363 6.126658 4.692869 6.457166 41 H 12.942798 5.785147 6.577030 6.213725 5.489323 42 H 12.019136 4.674795 3.638670 2.534863 6.704207 43 H 6.622693 5.169549 4.630770 5.208755 5.929749 44 H 11.489144 6.868071 4.778845 5.187003 7.129490 45 H 4.587960 6.830693 5.993928 7.007363 6.639546 46 H 4.602070 5.587836 4.488323 5.952149 3.799986 47 H 2.673789 8.954376 7.789438 9.080039 8.134433 48 H 2.673087 8.064727 6.722202 8.315363 6.054217 36 37 38 39 40 36 H 0.000000 37 H 1.774239 0.000000 38 H 3.962597 4.801496 0.000000 39 H 3.092072 4.631833 2.393992 0.000000 40 H 4.979207 6.201536 5.991952 4.955652 0.000000 41 H 4.459798 6.230008 4.730132 2.502804 4.297116 42 H 6.199878 6.988113 4.581615 5.338369 4.199725 43 H 6.844944 5.659365 6.594400 8.270708 9.366975 44 H 7.150633 8.300880 3.773238 4.603093 6.607267 45 H 7.955416 6.670549 7.474032 9.248077 11.198830 46 H 5.514990 4.924488 4.354962 5.923636 9.469459 47 H 9.688026 8.463271 8.853121 10.689567 13.303615 48 H 7.821973 7.179308 6.458185 8.003552 11.904667 41 42 43 44 45 41 H 0.000000 42 H 6.116519 0.000000 43 H 10.431431 7.517533 0.000000 44 H 5.506777 4.169093 9.339010 0.000000 45 H 11.601782 9.312197 2.266209 10.386812 0.000000 46 H 8.399561 8.041706 4.774900 7.680991 4.294790 47 H 13.147451 11.279454 4.705185 11.667550 2.462004 48 H 10.445151 10.279403 6.325206 9.360060 4.959171 46 47 48 46 H 0.000000 47 H 4.958773 0.000000 48 H 2.485969 4.300804 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2893731 0.0616380 0.0597815 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3106.7430674275 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : TetraHydroFuran, Eps= 7.425700 Eps(inf)= 1.974025 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-44069.chk" B after Tr= 0.000859 0.000754 -0.000461 Rot= 1.000000 -0.000114 0.000012 -0.000032 Ang= -0.01 deg. ExpMin= 1.17D-01 ExpMax= 2.19D+04 ExpMxC= 3.30D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 1009 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 1009 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= 41203308. Iteration 1 A*A^-1 deviation from unit magnitude is 4.55D-15 for 1470. Iteration 1 A*A^-1 deviation from orthogonality is 1.90D-15 for 1470 493. Iteration 1 A^-1*A deviation from unit magnitude is 3.22D-15 for 1470. Iteration 1 A^-1*A deviation from orthogonality is 2.76D-15 for 2302 2041. Error on total polarization charges = 0.00946 SCF Done: E(RM062X) = -1794.87931528 A.U. after 10 cycles NFock= 10 Conv=0.98D-08 -V/T= 2.0070 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000364794 0.000233214 -0.000072343 2 9 0.000029382 0.000029883 -0.000038115 3 9 -0.000047284 -0.000002735 0.000023146 4 8 0.000017814 -0.000219042 0.000211445 5 7 0.000329866 0.000820732 -0.000555593 6 7 -0.001058860 -0.000131826 0.000187913 7 7 -0.000063932 -0.000271770 0.000262322 8 7 0.000522866 -0.000852305 0.000931222 9 7 -0.036011870 -0.010030025 0.016983181 10 6 -0.000167452 0.000046405 -0.000203536 11 6 0.000170408 0.000078333 -0.000151053 12 6 -0.000228339 -0.000143646 0.000102485 13 6 -0.000040783 -0.000106592 0.000180795 14 6 0.000004538 0.000257992 0.000072997 15 6 0.000917244 0.000081806 -0.000460598 16 6 0.000166083 -0.000025637 -0.000097551 17 6 0.000093358 0.000054241 0.000012596 18 6 -0.000199318 -0.000167085 0.000243761 19 6 -0.000010740 -0.000017354 0.000114585 20 6 0.000011178 0.000055668 -0.000121105 21 6 -0.000870290 0.000888486 -0.000873739 22 6 -0.000103405 -0.000097201 -0.000002448 23 6 -0.000096555 -0.000042351 -0.000031947 24 6 -0.000045488 -0.000017543 0.000087296 25 6 0.000233669 -0.000705384 0.000269780 26 6 0.000194098 0.000005825 0.000075639 27 6 0.000323901 0.000046171 -0.000240043 28 6 -0.000025435 -0.000204195 0.000565909 29 6 -0.000597109 0.000044891 -0.000250623 30 6 0.000850376 0.000305857 -0.000404955 31 6 0.035297636 0.009781304 -0.016674933 32 1 0.000061997 0.000032483 -0.000023660 33 1 0.000001414 0.000036075 -0.000083484 34 1 0.000096537 0.000040425 0.000038597 35 1 0.000019956 0.000020777 0.000000901 36 1 -0.000032281 -0.000016522 0.000027376 37 1 0.000027717 -0.000056808 0.000031778 38 1 -0.000038809 0.000112081 0.000005696 39 1 -0.000007242 -0.000033544 -0.000012468 40 1 0.000003053 0.000020438 -0.000060277 41 1 0.000009549 -0.000011800 0.000014281 42 1 0.000042985 0.000087376 0.000002366 43 1 -0.000080092 -0.000016007 -0.000002307 44 1 0.000034266 -0.000008713 0.000015578 45 1 0.000014910 0.000072599 -0.000130608 46 1 -0.000020725 0.000036009 -0.000026717 47 1 -0.000084507 0.000004899 -0.000055793 48 1 -0.000009078 -0.000015885 0.000112252 ------------------------------------------------------------------- Cartesian Forces: Max 0.036011870 RMS 0.004799287 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.041060080 RMS 0.002552265 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 -- RFO/linear search Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 67 68 69 70 71 72 73 63 ITU= 0 0 0 0 0 -1 0 0 0 -1 0 0 -1 0 -1 -1 0 0 -1 0 ITU= -1 0 0 -1 -1 0 -1 0 0 -1 -1 0 0 -1 0 -1 -1 0 0 -1 ITU= 0 0 -1 -1 -1 0 -1 0 0 -1 -1 0 -1 -1 0 0 0 0 0 -1 ITU= 0 0 0 0 0 -1 1 1 0 1 0 0 0 Use linear search instead of GDIIS. Skip linear search -- no minimum in search direction. Steepest descent instead of Quadratic search. Steepest descent step scaled to max of 0.05000. Iteration 1 RMS(Cart)= 0.00330419 RMS(Int)= 0.00000046 Iteration 2 RMS(Cart)= 0.00000079 RMS(Int)= 0.00000001 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29767 0.00003 0.00000 0.00003 0.00003 3.29770 R2 3.24326 -0.00051 0.00000 -0.00062 -0.00062 3.24264 R3 2.55478 -0.00003 0.00000 -0.00004 -0.00004 2.55474 R4 2.53207 0.00004 0.00000 0.00005 0.00005 2.53212 R5 2.65906 -0.00022 0.00000 -0.00026 -0.00026 2.65880 R6 1.83910 0.00012 0.00000 0.00014 0.00014 1.83924 R7 2.55077 -0.00084 0.00000 -0.00103 -0.00103 2.54975 R8 2.74144 -0.00016 0.00000 -0.00020 -0.00020 2.74124 R9 2.53478 0.00015 0.00000 0.00019 0.00019 2.53496 R10 2.45064 -0.00113 0.00000 -0.00138 -0.00138 2.44926 R11 2.60832 0.00008 0.00000 0.00010 0.00010 2.60842 R12 2.49911 -0.00043 0.00000 -0.00053 -0.00053 2.49858 R13 2.50170 -0.00154 0.00000 -0.00188 -0.00188 2.49982 R14 2.56091 0.00004 0.00000 0.00005 0.00005 2.56096 R15 2.22104 -0.04106 0.00000 -0.05000 -0.05000 2.17104 R16 2.94019 -0.00024 0.00000 -0.00030 -0.00030 2.93989 R17 2.92460 0.00000 0.00000 0.00000 0.00000 2.92460 R18 2.89533 -0.00009 0.00000 -0.00011 -0.00011 2.89522 R19 2.89344 -0.00024 0.00000 -0.00029 -0.00029 2.89315 R20 2.84920 -0.00027 0.00000 -0.00033 -0.00033 2.84886 R21 2.06960 -0.00007 0.00000 -0.00008 -0.00008 2.06952 R22 2.06497 0.00001 0.00000 0.00001 0.00001 2.06498 R23 2.05977 -0.00001 0.00000 -0.00002 -0.00002 2.05975 R24 2.63384 -0.00019 0.00000 -0.00024 -0.00024 2.63360 R25 2.63693 0.00004 0.00000 0.00005 0.00005 2.63698 R26 2.06064 0.00002 0.00000 0.00002 0.00002 2.06067 R27 2.06419 0.00002 0.00000 0.00002 0.00002 2.06422 R28 2.06340 0.00007 0.00000 0.00009 0.00009 2.06348 R29 2.61493 0.00007 0.00000 0.00008 0.00008 2.61501 R30 2.63042 0.00007 0.00000 0.00009 0.00009 2.63051 R31 2.04783 -0.00000 0.00000 -0.00001 -0.00001 2.04782 R32 2.58611 -0.00018 0.00000 -0.00022 -0.00022 2.58589 R33 2.78765 -0.00012 0.00000 -0.00014 -0.00014 2.78750 R34 2.62036 0.00008 0.00000 0.00010 0.00010 2.62046 R35 2.04606 -0.00005 0.00000 -0.00006 -0.00006 2.04600 R36 2.61777 0.00011 0.00000 0.00014 0.00014 2.61791 R37 2.04698 -0.00002 0.00000 -0.00002 -0.00002 2.04696 R38 2.04323 -0.00005 0.00000 -0.00007 -0.00007 2.04317 R39 2.04080 -0.00005 0.00000 -0.00006 -0.00006 2.04074 R40 2.64792 0.00006 0.00000 0.00007 0.00007 2.64800 R41 2.64678 0.00015 0.00000 0.00018 0.00018 2.64697 R42 2.04180 -0.00002 0.00000 -0.00002 -0.00002 2.04177 R43 2.61899 -0.00027 0.00000 -0.00033 -0.00033 2.61865 R44 2.04990 -0.00015 0.00000 -0.00018 -0.00018 2.04972 R45 2.62132 -0.00038 0.00000 -0.00046 -0.00046 2.62085 R46 2.04756 0.00003 0.00000 0.00004 0.00004 2.04760 R47 2.64549 0.00036 0.00000 0.00044 0.00044 2.64593 R48 2.04893 -0.00010 0.00000 -0.00012 -0.00012 2.04880 R49 2.64351 0.00034 0.00000 0.00041 0.00041 2.64392 R50 2.04914 -0.00011 0.00000 -0.00014 -0.00014 2.04900 R51 2.71808 -0.00082 0.00000 -0.00099 -0.00099 2.71708 A1 1.56080 -0.00003 0.00000 -0.00004 -0.00004 1.56076 A2 1.87654 -0.00004 0.00000 -0.00004 -0.00004 1.87650 A3 2.09786 -0.00026 0.00000 -0.00032 -0.00032 2.09755 A4 1.91293 0.00026 0.00000 0.00031 0.00031 1.91325 A5 2.26424 -0.00000 0.00000 -0.00001 -0.00001 2.26423 A6 1.95139 -0.00020 0.00000 -0.00024 -0.00024 1.95115 A7 1.79331 -0.00047 0.00000 -0.00057 -0.00057 1.79274 A8 1.79194 -0.00016 0.00000 -0.00019 -0.00019 1.79175 A9 1.87213 -0.00003 0.00000 -0.00003 -0.00003 1.87210 A10 1.90204 -0.00007 0.00000 -0.00008 -0.00008 1.90195 A11 1.92937 0.00001 0.00000 0.00001 0.00001 1.92939 A12 1.92187 -0.00006 0.00000 -0.00007 -0.00007 1.92180 A13 1.91065 -0.00002 0.00000 -0.00003 -0.00003 1.91062 A14 1.92704 0.00016 0.00000 0.00019 0.00019 1.92723 A15 1.94062 -0.00005 0.00000 -0.00006 -0.00006 1.94055 A16 1.94821 -0.00000 0.00000 -0.00001 -0.00001 1.94820 A17 1.85775 0.00003 0.00000 0.00004 0.00004 1.85779 A18 1.92054 0.00003 0.00000 0.00003 0.00003 1.92057 A19 1.91194 0.00003 0.00000 0.00004 0.00004 1.91198 A20 1.88265 -0.00003 0.00000 -0.00004 -0.00004 1.88261 A21 1.92752 -0.00005 0.00000 -0.00006 -0.00006 1.92746 A22 1.90037 -0.00006 0.00000 -0.00007 -0.00007 1.90030 A23 1.87703 0.00006 0.00000 0.00008 0.00008 1.87711 A24 1.89513 -0.00008 0.00000 -0.00009 -0.00009 1.89504 A25 1.95140 0.00012 0.00000 0.00015 0.00015 1.95155 A26 1.91183 -0.00001 0.00000 -0.00001 -0.00001 1.91181 A27 2.13288 0.00001 0.00000 0.00001 0.00001 2.13288 A28 2.11519 -0.00005 0.00000 -0.00006 -0.00006 2.11513 A29 2.03512 0.00004 0.00000 0.00005 0.00005 2.03517 A30 1.91672 -0.00002 0.00000 -0.00002 -0.00002 1.91670 A31 1.92918 -0.00002 0.00000 -0.00003 -0.00003 1.92915 A32 1.91902 -0.00002 0.00000 -0.00002 -0.00002 1.91900 A33 1.90308 0.00003 0.00000 0.00004 0.00004 1.90312 A34 1.89924 0.00002 0.00000 0.00002 0.00002 1.89926 A35 1.89616 0.00001 0.00000 0.00001 0.00001 1.89617 A36 1.98808 0.00024 0.00000 0.00029 0.00029 1.98837 A37 2.11441 -0.00005 0.00000 -0.00006 -0.00006 2.11435 A38 2.18068 -0.00019 0.00000 -0.00023 -0.00023 2.18045 A39 2.07495 -0.00007 0.00000 -0.00008 -0.00008 2.07487 A40 2.04815 0.00005 0.00000 0.00006 0.00006 2.04821 A41 2.16006 0.00002 0.00000 0.00002 0.00002 2.16008 A42 2.12738 0.00001 0.00000 0.00001 0.00001 2.12739 A43 2.06248 0.00001 0.00000 0.00001 0.00001 2.06250 A44 2.09329 -0.00002 0.00000 -0.00002 -0.00002 2.09327 A45 2.00284 0.00019 0.00000 0.00023 0.00023 2.00307 A46 2.07573 -0.00006 0.00000 -0.00008 -0.00008 2.07565 A47 2.20460 -0.00012 0.00000 -0.00015 -0.00015 2.20445 A48 2.04230 0.00002 0.00000 0.00002 0.00002 2.04232 A49 2.11448 0.00003 0.00000 0.00004 0.00004 2.11452 A50 2.12640 -0.00005 0.00000 -0.00006 -0.00006 2.12634 A51 2.06733 -0.00004 0.00000 -0.00004 -0.00004 2.06729 A52 2.12491 0.00002 0.00000 0.00002 0.00002 2.12493 A53 2.09095 0.00002 0.00000 0.00002 0.00002 2.09097 A54 1.92529 0.00006 0.00000 0.00007 0.00007 1.92536 A55 2.13987 -0.00000 0.00000 -0.00000 -0.00000 2.13987 A56 2.21801 -0.00006 0.00000 -0.00007 -0.00007 2.21795 A57 1.92162 -0.00020 0.00000 -0.00024 -0.00024 1.92138 A58 2.11013 0.00004 0.00000 0.00004 0.00004 2.11017 A59 2.25141 0.00016 0.00000 0.00020 0.00020 2.25161 A60 2.06698 -0.00002 0.00000 -0.00002 -0.00002 2.06696 A61 2.08203 0.00007 0.00000 0.00008 0.00008 2.08211 A62 2.13417 -0.00005 0.00000 -0.00006 -0.00006 2.13411 A63 2.11868 -0.00008 0.00000 -0.00010 -0.00010 2.11858 A64 2.08478 -0.00005 0.00000 -0.00006 -0.00006 2.08472 A65 2.07972 0.00013 0.00000 0.00016 0.00016 2.07989 A66 2.00114 0.00031 0.00000 0.00038 0.00038 2.00152 A67 2.12480 -0.00018 0.00000 -0.00022 -0.00022 2.12458 A68 2.15724 -0.00013 0.00000 -0.00016 -0.00016 2.15708 A69 2.10635 -0.00001 0.00000 -0.00001 -0.00001 2.10634 A70 2.09974 0.00002 0.00000 0.00002 0.00002 2.09976 A71 2.07702 -0.00001 0.00000 -0.00001 -0.00001 2.07701 A72 2.10539 0.00001 0.00000 0.00001 0.00001 2.10540 A73 2.07629 0.00002 0.00000 0.00002 0.00002 2.07631 A74 2.10150 -0.00002 0.00000 -0.00003 -0.00003 2.10147 A75 2.08721 -0.00011 0.00000 -0.00014 -0.00014 2.08708 A76 2.10287 0.00006 0.00000 0.00007 0.00007 2.10293 A77 2.09308 0.00006 0.00000 0.00007 0.00007 2.09315 A78 2.08784 -0.00009 0.00000 -0.00012 -0.00012 2.08773 A79 2.10318 0.00005 0.00000 0.00006 0.00006 2.10324 A80 2.09216 0.00005 0.00000 0.00006 0.00006 2.09222 A81 2.09982 0.00008 0.00000 0.00009 0.00009 2.09991 A82 2.09115 -0.00004 0.00000 -0.00005 -0.00005 2.09110 A83 2.09221 -0.00003 0.00000 -0.00004 -0.00004 2.09217 A84 3.14192 -0.00004 0.00000 -0.00005 -0.00005 3.14186 A85 3.14364 -0.00013 0.00000 -0.00016 -0.00016 3.14348 D1 0.00766 -0.00006 0.00000 -0.00008 -0.00008 0.00758 D2 -3.13760 -0.00001 0.00000 -0.00002 -0.00002 -3.13761 D3 -0.00744 0.00006 0.00000 0.00008 0.00008 -0.00737 D4 3.12744 -0.00000 0.00000 -0.00000 -0.00000 3.12744 D5 -2.89410 0.00003 0.00000 0.00004 0.00004 -2.89406 D6 -0.81382 -0.00009 0.00000 -0.00011 -0.00011 -0.81393 D7 1.30704 0.00007 0.00000 0.00008 0.00008 1.30712 D8 3.03078 -0.00001 0.00000 -0.00001 -0.00001 3.03078 D9 0.01313 0.00004 0.00000 0.00005 0.00005 0.01318 D10 -1.02528 0.00015 0.00000 0.00018 0.00018 -1.02509 D11 1.05406 -0.00000 0.00000 -0.00000 -0.00000 1.05406 D12 3.12424 -0.00001 0.00000 -0.00001 -0.00001 3.12423 D13 1.96431 0.00011 0.00000 0.00013 0.00013 1.96444 D14 -2.23954 -0.00005 0.00000 -0.00006 -0.00006 -2.23960 D15 -0.16936 -0.00006 0.00000 -0.00007 -0.00007 -0.16942 D16 -0.01788 -0.00013 0.00000 -0.00015 -0.00015 -0.01804 D17 3.12661 0.00002 0.00000 0.00003 0.00003 3.12664 D18 -3.02010 -0.00005 0.00000 -0.00006 -0.00006 -3.02016 D19 0.12440 0.00010 0.00000 0.00012 0.00012 0.12451 D20 -0.00553 0.00005 0.00000 0.00006 0.00006 -0.00547 D21 3.13989 -0.00000 0.00000 -0.00000 -0.00000 3.13989 D22 -0.00046 -0.00000 0.00000 -0.00000 -0.00000 -0.00046 D23 -3.13732 0.00004 0.00000 0.00005 0.00005 -3.13727 D24 -0.00450 0.00005 0.00000 0.00006 0.00006 -0.00444 D25 3.13299 -0.00005 0.00000 -0.00006 -0.00006 3.13293 D26 0.01396 0.00014 0.00000 0.00017 0.00017 0.01413 D27 -3.13069 -0.00002 0.00000 -0.00002 -0.00002 -3.13072 D28 -0.00576 -0.00012 0.00000 -0.00014 -0.00014 -0.00590 D29 3.14002 -0.00002 0.00000 -0.00002 -0.00002 3.14000 D30 -0.92690 -0.00001 0.00000 -0.00001 -0.00001 -0.92691 D31 1.22506 -0.00001 0.00000 -0.00002 -0.00002 1.22504 D32 -3.00809 -0.00004 0.00000 -0.00004 -0.00004 -3.00814 D33 -2.99438 0.00012 0.00000 0.00015 0.00015 -2.99423 D34 -0.84242 0.00012 0.00000 0.00014 0.00014 -0.84228 D35 1.20761 0.00009 0.00000 0.00011 0.00011 1.20773 D36 1.16713 -0.00002 0.00000 -0.00003 -0.00003 1.16710 D37 -2.96409 -0.00003 0.00000 -0.00004 -0.00004 -2.96413 D38 -0.91406 -0.00005 0.00000 -0.00006 -0.00006 -0.91412 D39 1.29119 -0.00005 0.00000 -0.00006 -0.00006 1.29113 D40 -0.79132 0.00009 0.00000 0.00011 0.00011 -0.79121 D41 -2.90263 0.00008 0.00000 0.00010 0.00010 -2.90253 D42 -2.94297 -0.00016 0.00000 -0.00019 -0.00019 -2.94316 D43 1.25770 -0.00001 0.00000 -0.00002 -0.00002 1.25768 D44 -0.85361 -0.00003 0.00000 -0.00003 -0.00003 -0.85364 D45 -0.83109 -0.00012 0.00000 -0.00015 -0.00015 -0.83124 D46 -2.91360 0.00002 0.00000 0.00003 0.00003 -2.91358 D47 1.25827 0.00001 0.00000 0.00001 0.00001 1.25828 D48 -3.04249 -0.00002 0.00000 -0.00002 -0.00002 -3.04251 D49 0.09995 -0.00001 0.00000 -0.00001 -0.00001 0.09994 D50 1.18209 0.00002 0.00000 0.00002 0.00002 1.18211 D51 -1.95866 0.00003 0.00000 0.00004 0.00004 -1.95863 D52 -0.93647 0.00000 0.00000 0.00000 0.00000 -0.93646 D53 2.20597 0.00001 0.00000 0.00002 0.00002 2.20599 D54 1.10799 -0.00002 0.00000 -0.00002 -0.00002 1.10797 D55 -0.99249 -0.00003 0.00000 -0.00004 -0.00004 -0.99253 D56 -3.08586 -0.00002 0.00000 -0.00002 -0.00002 -3.08588 D57 -1.05973 0.00001 0.00000 0.00001 0.00001 -1.05972 D58 3.12297 -0.00001 0.00000 -0.00001 -0.00001 3.12296 D59 1.02961 0.00000 0.00000 0.00001 0.00001 1.02962 D60 -3.12669 0.00001 0.00000 0.00001 0.00001 -3.12667 D61 1.05601 -0.00001 0.00000 -0.00001 -0.00001 1.05600 D62 -1.03735 0.00001 0.00000 0.00001 0.00001 -1.03734 D63 1.85903 -0.00000 0.00000 -0.00000 -0.00000 1.85903 D64 -1.28665 0.00006 0.00000 0.00007 0.00007 -1.28658 D65 -2.26083 -0.00005 0.00000 -0.00006 -0.00006 -2.26090 D66 0.87667 0.00001 0.00000 0.00001 0.00001 0.87668 D67 -0.17593 -0.00002 0.00000 -0.00002 -0.00002 -0.17596 D68 2.96157 0.00004 0.00000 0.00005 0.00005 2.96162 D69 0.00727 0.00002 0.00000 0.00002 0.00002 0.00729 D70 3.14053 -0.00000 0.00000 -0.00000 -0.00000 3.14052 D71 -3.13513 0.00001 0.00000 0.00001 0.00001 -3.13512 D72 -0.00187 -0.00001 0.00000 -0.00001 -0.00001 -0.00189 D73 3.14057 -0.00000 0.00000 -0.00001 -0.00001 3.14056 D74 0.00736 0.00001 0.00000 0.00002 0.00002 0.00738 D75 -0.00023 0.00001 0.00000 0.00001 0.00001 -0.00022 D76 -3.13343 0.00002 0.00000 0.00003 0.00003 -3.13341 D77 3.13590 -0.00001 0.00000 -0.00001 -0.00001 3.13589 D78 -0.00397 -0.00001 0.00000 -0.00001 -0.00001 -0.00398 D79 0.00253 0.00001 0.00000 0.00001 0.00001 0.00254 D80 -3.13734 0.00001 0.00000 0.00002 0.00002 -3.13733 D81 0.00151 0.00000 0.00000 0.00000 0.00000 0.00151 D82 -3.14019 0.00001 0.00000 0.00001 0.00001 -3.14018 D83 3.13458 -0.00002 0.00000 -0.00002 -0.00002 3.13455 D84 -0.00713 -0.00001 0.00000 -0.00001 -0.00001 -0.00714 D85 0.00617 -0.00005 0.00000 -0.00006 -0.00006 0.00611 D86 -3.12802 0.00003 0.00000 0.00003 0.00003 -3.12799 D87 -3.14056 -0.00009 0.00000 -0.00011 -0.00011 -3.14068 D88 0.00843 -0.00002 0.00000 -0.00002 -0.00002 0.00841 D89 -2.96460 -0.00003 0.00000 -0.00004 -0.00004 -2.96464 D90 0.17561 -0.00000 0.00000 -0.00000 -0.00000 0.17561 D91 0.18232 0.00002 0.00000 0.00002 0.00002 0.18234 D92 -2.96065 0.00005 0.00000 0.00006 0.00006 -2.96059 D93 3.14087 0.00000 0.00000 0.00000 0.00000 3.14088 D94 -0.00111 -0.00001 0.00000 -0.00001 -0.00001 -0.00112 D95 -0.00245 -0.00000 0.00000 -0.00000 -0.00000 -0.00245 D96 3.13875 -0.00001 0.00000 -0.00001 -0.00001 3.13874 D97 3.14037 -0.00001 0.00000 -0.00001 -0.00001 3.14037 D98 -0.00082 -0.00000 0.00000 -0.00000 -0.00000 -0.00082 D99 -0.00110 -0.00002 0.00000 -0.00002 -0.00002 -0.00112 D100 3.14089 -0.00001 0.00000 -0.00001 -0.00001 3.14088 D101 -3.13484 0.00002 0.00000 0.00003 0.00003 -3.13481 D102 0.02003 0.00001 0.00000 0.00001 0.00001 0.02005 D103 0.00813 -0.00001 0.00000 -0.00001 -0.00001 0.00812 D104 -3.12018 -0.00002 0.00000 -0.00002 -0.00002 -3.12021 D105 3.13721 -0.00004 0.00000 -0.00005 -0.00005 3.13716 D106 -0.00317 -0.00000 0.00000 -0.00001 -0.00001 -0.00317 D107 -0.00573 -0.00001 0.00000 -0.00002 -0.00002 -0.00575 D108 3.13707 0.00002 0.00000 0.00003 0.00003 3.13710 D109 -0.00493 0.00002 0.00000 0.00002 0.00002 -0.00491 D110 -3.13957 0.00000 0.00000 0.00000 0.00000 -3.13957 D111 3.12356 0.00003 0.00000 0.00004 0.00004 3.12359 D112 -0.01109 0.00001 0.00000 0.00001 0.00001 -0.01107 D113 0.00019 0.00002 0.00000 0.00003 0.00003 0.00022 D114 -3.13997 0.00002 0.00000 0.00003 0.00003 -3.13994 D115 3.14055 -0.00001 0.00000 -0.00002 -0.00002 3.14053 D116 0.00039 -0.00001 0.00000 -0.00002 -0.00002 0.00037 D117 -0.00073 -0.00001 0.00000 -0.00001 -0.00001 -0.00074 D118 -3.13881 -0.00002 0.00000 -0.00002 -0.00002 -3.13883 D119 3.13395 0.00001 0.00000 0.00001 0.00001 3.13397 D120 -0.00412 0.00000 0.00000 0.00000 0.00000 -0.00412 D121 0.00309 -0.00001 0.00000 -0.00002 -0.00002 0.00307 D122 3.14116 -0.00000 0.00000 -0.00001 -0.00001 3.14115 D123 -3.13992 -0.00001 0.00000 -0.00002 -0.00002 -3.13994 D124 -0.00185 -0.00000 0.00000 -0.00001 -0.00001 -0.00186 Item Value Threshold Converged? Maximum Force 0.041060 0.000002 NO RMS Force 0.002552 0.000001 NO Maximum Displacement 0.046503 0.000006 NO RMS Displacement 0.003304 0.000004 NO Predicted change in Energy=-2.034645D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.757360 -1.545592 2.614775 2 9 0 -3.556623 -0.929060 1.738874 3 9 0 -6.935779 -0.988773 -1.496911 4 8 0 -0.782996 0.312675 -1.218930 5 7 0 -2.210045 2.003105 0.789432 6 7 0 1.570836 -1.033987 0.240718 7 7 0 -1.997863 2.747298 -0.315864 8 7 0 -3.839624 3.461077 0.770170 9 7 0 8.690935 0.758878 -1.737563 10 6 0 -1.505922 -0.176851 -0.115606 11 6 0 -0.865608 -1.535467 0.289900 12 6 0 -1.390993 0.834589 1.050131 13 6 0 -2.975241 -0.396336 -0.490047 14 6 0 -0.777512 -2.484989 -0.907840 15 6 0 0.499696 -1.345929 0.900423 16 6 0 -3.934249 -0.766415 0.451003 17 6 0 -3.418330 -0.233921 -1.803254 18 6 0 2.669934 -0.927421 1.068907 19 6 0 -5.268981 -0.971813 0.148974 20 6 0 -4.749405 -0.430698 -2.159909 21 6 0 -3.315904 2.432158 1.415901 22 6 0 2.415976 -1.166321 2.392135 23 6 0 -5.649962 -0.796317 -1.172752 24 6 0 3.975007 -0.572130 0.480328 25 6 0 -2.999115 3.610179 -0.282390 26 6 0 5.158399 -0.653386 1.226321 27 6 0 4.036117 -0.145742 -0.852511 28 6 0 6.375698 -0.308360 0.661170 29 6 0 5.249351 0.199372 -1.429085 30 6 0 6.422601 0.120102 -0.671003 31 6 0 7.683424 0.476048 -1.263413 32 1 0 -1.518243 -1.969788 1.054605 33 1 0 -0.347539 1.146773 1.138584 34 1 0 -1.723932 0.403868 1.994416 35 1 0 -0.116450 -2.063638 -1.665836 36 1 0 -1.765996 -2.642938 -1.345044 37 1 0 -0.378342 -3.450227 -0.589519 38 1 0 -1.022535 1.248975 -1.333999 39 1 0 -2.692159 0.046104 -2.557296 40 1 0 -5.979469 -1.255160 0.915230 41 1 0 -5.090630 -0.305238 -3.180282 42 1 0 -3.688103 1.972696 2.321080 43 1 0 3.095234 -1.134982 3.231086 44 1 0 -3.119757 4.370298 -1.040717 45 1 0 5.135023 -1.000165 2.253792 46 1 0 3.119558 -0.088164 -1.427552 47 1 0 7.289620 -0.374208 1.240701 48 1 0 5.294138 0.530638 -2.460553 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.444971 0.000000 3 F 8.740732 4.678949 0.000000 4 O 4.530248 4.240698 6.295060 0.000000 5 N 4.972990 3.363377 6.042455 2.987900 0.000000 6 N 2.561177 5.342875 8.682390 3.079707 4.880582 7 N 5.882925 4.490800 6.303659 2.866849 1.349267 8 N 7.042838 4.504640 5.875968 4.817877 2.186683 9 N 9.337828 12.842797 15.725978 9.498602 11.259004 10 C 3.801431 2.865360 5.661322 1.406977 2.463147 11 C 2.835344 3.115897 6.351263 2.387262 3.818185 12 C 3.567744 2.876591 6.368416 2.406386 1.450600 13 C 4.989291 2.364295 4.129240 2.416589 2.824873 14 C 3.955643 4.141192 6.364741 2.814912 5.007582 15 C 1.745067 4.162993 7.820554 2.981262 4.309414 16 C 5.224962 1.351912 3.585107 3.726059 3.279887 17 C 6.218991 3.612342 3.610553 2.754122 3.631289 18 C 2.535701 6.262497 9.942681 4.323744 5.699148 19 C 6.536528 2.337045 2.342529 4.862627 4.314791 20 C 7.373267 4.107506 2.351860 4.143724 4.590247 21 C 5.818185 3.385269 5.769813 4.224947 1.341445 22 C 1.715931 6.012901 10.129734 5.045853 5.832151 23 C 7.480679 3.588490 1.339941 4.991929 4.849739 24 C 3.982052 7.644396 11.096320 5.129225 6.706881 25 C 7.006186 5.000102 6.174363 4.081890 2.086653 26 C 4.700317 8.734433 12.401517 6.497130 7.844857 27 C 4.973118 8.060929 11.023088 4.854715 6.806472 28 C 6.075609 10.009881 13.502433 7.427473 8.892373 29 C 6.290920 9.426266 12.243107 6.037069 7.988608 30 C 6.757649 10.319552 13.429745 7.228965 8.955509 31 C 8.191320 11.718648 14.694261 8.468112 10.218943 32 H 2.791495 2.388793 6.068140 3.304419 4.041385 33 H 3.263245 3.868805 7.410216 2.538349 2.079457 34 H 3.215906 2.280516 6.425898 3.349518 2.060547 35 H 4.399494 4.971329 6.905586 2.508161 5.191328 36 H 4.821998 3.956549 5.430100 3.117345 5.132143 37 H 3.896787 4.677517 7.062726 3.836578 5.915697 38 H 5.154653 4.539602 6.324596 0.973282 2.547126 39 H 6.417398 4.489467 4.494852 2.346739 3.906773 40 H 6.953968 2.579711 2.608432 5.832331 4.984042 41 H 8.325873 5.190417 2.589505 4.773304 5.420779 42 H 5.676861 2.962505 5.821920 4.871036 2.128738 43 H 2.452365 6.820286 11.090381 6.077748 6.629876 44 H 7.961935 6.000014 6.594678 4.685778 3.127398 45 H 4.426254 8.707175 12.640101 6.986150 8.069325 46 H 4.903517 7.436717 10.095826 3.928628 6.139470 47 H 6.777215 10.871846 14.499455 8.466919 9.803005 48 H 7.117025 9.904639 12.361557 6.206504 8.309231 6 7 8 9 10 6 N 0.000000 7 N 5.229102 0.000000 8 N 7.054006 2.254115 0.000000 9 N 7.604194 10.964736 13.061605 0.000000 10 C 3.213735 2.971995 4.411948 10.367364 0.000000 11 C 2.488003 4.471132 5.834456 10.035045 1.555723 12 C 3.594323 2.427486 3.601751 10.460509 1.547631 13 C 4.648379 3.296671 4.149089 11.789422 1.532082 14 C 2.989871 5.405231 6.895502 10.043037 2.546708 15 C 1.296093 4.946884 6.477189 8.859208 2.534080 16 C 5.515594 4.084588 4.240579 12.903938 2.562305 17 C 5.450661 3.621839 4.522500 12.150073 2.551219 18 C 1.380315 6.099957 7.856367 6.853636 4.405020 19 C 6.840715 4.974744 4.698879 14.192730 3.855202 20 C 6.787667 4.590332 4.955702 13.499489 3.842369 21 C 6.105362 2.198990 1.322848 12.526308 3.525405 22 C 2.315246 6.490889 7.948340 7.754734 4.759107 23 C 7.361679 5.160358 5.017736 14.436031 4.321385 24 C 2.459829 6.879513 8.798820 5.378717 5.527383 25 C 6.536542 1.322191 1.355201 12.120425 4.074192 26 C 3.739904 8.071869 9.904610 4.822645 6.814766 27 C 2.839321 6.713165 8.813033 4.823793 5.590903 28 C 4.877500 8.967060 10.889139 3.500463 7.920897 29 C 4.223847 7.762299 9.903782 3.500387 6.892059 30 C 5.069791 8.827938 10.888175 2.586682 7.953498 31 C 6.473511 9.989181 12.075864 1.148864 9.283739 32 H 3.328745 4.935496 5.913037 10.930193 2.141067 33 H 3.040072 2.720417 4.205519 9.492981 2.160283 34 H 3.999797 3.302135 3.914264 11.069018 2.199308 35 H 2.746282 5.339218 7.093563 9.248880 2.809593 36 H 4.029618 5.492506 6.784767 11.003356 2.767805 37 H 3.213534 6.411478 7.848271 10.064112 3.494427 38 H 3.797002 2.057385 4.154144 9.734195 1.936782 39 H 5.212351 3.578060 4.904156 11.434808 2.723732 40 H 7.583600 5.778274 5.181011 15.043750 4.715718 41 H 7.523925 5.204621 5.599663 13.897673 4.717929 42 H 6.405036 3.226514 2.154892 13.083826 3.914064 43 H 3.358019 7.320696 8.675951 7.719200 5.769662 44 H 7.269803 2.101948 2.150396 12.370141 4.912927 45 H 4.093536 8.457226 10.131540 5.627580 7.098876 46 H 2.465005 5.955140 8.115252 5.643920 4.808756 47 H 5.842924 9.920889 11.780954 3.481037 8.901690 48 H 4.858796 7.917484 10.121791 3.480379 7.227734 11 12 13 14 15 11 C 0.000000 12 C 2.543844 0.000000 13 C 2.521207 2.529262 0.000000 14 C 1.530991 3.902513 3.060561 0.000000 15 C 1.507554 2.889944 3.861388 2.489686 0.000000 16 C 3.167642 3.064363 1.393640 3.842518 4.494184 17 C 3.548479 3.659729 1.395427 3.583712 4.888493 18 C 3.671053 4.426755 5.880509 4.268305 2.216634 19 C 4.441538 4.371952 2.449647 4.855910 5.829432 20 C 4.722918 4.815002 2.436653 4.643676 6.144619 21 C 4.797278 2.528101 3.427692 6.001795 5.394299 22 C 3.914646 4.505289 6.161579 4.777769 2.435074 23 C 5.057246 5.073449 2.789302 5.163581 6.512943 24 C 4.939214 5.576513 7.019863 5.307775 3.585112 25 C 5.599736 3.473553 4.011964 6.517498 6.180917 26 C 6.159839 6.718605 8.316736 6.568444 4.721158 27 C 5.221432 5.833920 7.025192 5.352211 4.125470 28 C 7.353920 7.859969 9.421947 7.639890 5.971698 29 C 6.584626 7.116472 8.299431 6.618199 5.511241 30 C 7.535399 8.032748 9.413760 7.660562 6.300748 31 C 8.918796 9.371557 10.722233 8.971154 7.720604 32 H 1.095144 2.807266 2.642829 2.159931 2.117794 33 H 2.860606 1.092739 3.455205 4.190754 2.643499 34 H 2.720866 1.089974 2.894591 4.202891 3.033666 35 H 2.159886 4.171410 3.512130 1.090458 2.735038 36 H 2.170308 4.239185 2.690820 1.092336 3.443504 37 H 2.162663 4.698251 4.009991 1.091947 2.723775 38 H 3.227195 2.447765 2.689305 3.766183 3.747446 39 H 3.734190 3.915133 2.132933 3.576732 4.907292 40 H 5.159572 5.043744 3.426043 5.647691 6.479818 41 H 5.604144 5.734363 3.423527 5.340252 6.999067 42 H 4.939572 2.861348 3.744719 6.226429 5.528942 43 H 4.949670 5.363023 7.158428 5.826782 3.494754 44 H 6.459859 4.456625 4.800512 7.245600 7.038729 45 H 6.336481 6.885057 8.583102 6.867218 4.841220 46 H 4.574481 5.228332 6.174176 4.604566 3.723589 47 H 8.292183 8.766445 10.409771 8.611053 6.867539 48 H 7.055229 7.557001 8.551304 6.954844 6.148523 16 17 18 19 20 16 C 0.000000 17 C 2.373056 0.000000 18 C 6.634980 6.767363 0.000000 19 C 1.383806 2.789371 7.992160 0.000000 20 C 2.755730 1.392008 8.106700 2.427696 0.000000 21 C 3.397683 4.181080 6.872950 4.123910 4.799718 22 C 6.652313 7.246363 1.368393 8.008006 8.520852 23 C 2.362445 2.386211 8.617592 1.386689 1.385337 24 C 7.911697 7.745357 1.475084 9.258556 9.116261 25 C 4.535077 4.155223 7.386063 5.131572 4.787201 26 C 9.126344 9.105743 2.508452 10.487723 10.472857 27 C 8.100070 7.515349 2.483813 9.395224 8.886838 28 C 10.322257 10.099599 3.779176 11.674805 11.477864 29 C 9.423693 8.686566 3.763378 10.700339 10.045208 30 C 10.455102 9.912177 4.266978 11.771055 11.284234 31 C 11.809033 11.137523 5.704781 13.109384 12.498045 32 H 2.765778 3.845896 4.315965 3.985494 4.810645 33 H 4.122808 4.471072 3.662277 5.448700 5.722316 34 H 2.938909 4.207143 4.683477 4.226763 5.206573 35 H 4.554052 3.777454 4.066171 5.570835 4.937092 36 H 3.383556 2.956945 5.333632 4.158805 3.802465 37 H 4.574933 4.589042 4.290327 5.532293 5.539844 38 H 3.965616 2.856399 4.913754 5.016315 4.170491 39 H 3.354525 1.083660 6.545925 3.872992 2.148841 40 H 2.153439 3.872017 8.656974 1.082694 3.413104 41 H 3.838767 2.167459 8.869559 3.400012 1.083206 42 H 3.325734 4.685303 7.099524 3.985894 5.194413 43 H 7.568245 8.281486 2.213365 8.915500 9.544486 44 H 5.410587 4.676477 8.126306 5.879854 5.192101 45 H 9.249669 9.497715 2.736039 10.614818 10.840063 46 H 7.331111 6.550296 2.671857 8.581018 7.910389 47 H 11.258450 11.133083 4.655863 12.620122 12.510214 48 H 9.763332 8.770615 4.633516 10.983919 10.093925 21 22 23 24 25 21 C 0.000000 22 C 6.837875 0.000000 23 C 4.751001 8.826362 0.000000 24 C 7.940934 2.537449 9.768468 0.000000 25 C 2.091000 7.700081 5.218903 8.167731 0.000000 26 C 9.020551 3.023758 11.072338 1.401259 9.327337 27 C 8.114400 3.767515 9.713184 1.400714 7.995403 28 C 10.099862 4.405875 12.174476 2.421899 10.204526 29 C 9.297466 4.949228 10.947700 2.421781 8.999205 30 C 10.224444 5.204877 12.117688 2.792036 10.054868 31 C 11.488703 6.618642 13.394264 4.229854 11.175948 32 H 4.768569 4.232330 4.838311 5.697283 5.925924 33 H 3.246585 3.815600 6.101931 4.698120 3.888238 34 H 2.642540 4.445504 5.185086 5.976867 4.134050 35 H 6.320269 4.866774 5.698157 4.854960 6.512748 36 H 5.981776 5.799637 4.304055 6.370192 6.461524 37 H 6.874114 4.681313 5.930715 5.327256 7.537381 38 H 3.771129 5.616145 5.061848 5.619931 3.253926 39 H 4.676388 7.215253 3.372719 7.352582 4.239346 40 H 4.576196 8.524824 2.163049 9.987355 5.829952 41 H 5.636302 9.388419 2.141072 9.780443 5.301199 42 H 1.081197 6.864273 4.870646 8.281773 3.151843 43 H 7.557915 1.079914 9.797293 2.942359 8.485408 44 H 3.135256 8.548857 5.754414 8.779342 1.080460 45 H 9.159752 2.727630 11.318068 2.161950 9.687708 46 H 7.473448 4.030814 8.801755 2.146165 7.240669 47 H 10.971943 5.070074 13.169500 3.406465 11.137917 48 H 9.632004 5.891695 11.099215 3.406609 9.110763 26 27 28 29 30 26 C 0.000000 27 C 2.416353 0.000000 28 C 1.385732 2.791292 0.000000 29 C 2.790457 1.386894 2.428089 0.000000 30 C 2.407556 2.408095 1.400166 1.399103 0.000000 31 C 3.721579 3.722675 2.455497 2.455343 1.437819 32 H 6.807345 6.149402 8.076474 7.528233 8.390611 33 H 5.793412 4.985127 6.895451 6.230222 7.082616 34 H 7.005301 6.448661 8.239467 7.771026 8.576187 35 H 6.178788 4.645820 7.116456 5.828300 6.965458 36 H 7.649673 6.335858 8.704156 7.569735 8.668440 37 H 6.463366 5.520529 7.553317 6.759835 7.681582 38 H 6.955441 5.269443 7.819197 6.359816 7.559363 39 H 8.742786 6.943543 9.628613 8.022713 9.308191 40 H 11.158450 10.230722 12.393995 11.562779 12.578506 41 H 11.161629 9.420269 12.092702 10.499358 11.791178 42 H 9.292760 8.615279 10.451727 9.853248 10.705652 43 H 2.916791 4.305767 4.248437 5.304519 5.279480 44 H 9.945085 8.463839 10.721470 9.358921 10.452628 45 H 1.084665 3.403932 2.134084 3.874990 3.386337 46 H 3.394023 1.083545 3.874751 2.149115 3.394972 47 H 2.149477 3.875437 1.084180 3.408732 2.156542 48 H 3.874711 2.150792 3.408643 1.084283 2.155101 31 32 33 34 35 31 C 0.000000 32 H 9.799285 0.000000 33 H 8.409270 3.330248 0.000000 34 H 9.955752 2.561210 1.782923 0.000000 35 H 8.212794 3.061802 4.269065 4.697875 0.000000 36 H 9.951195 2.504562 4.747877 4.520707 1.777498 37 H 8.992321 2.488818 4.911180 4.831291 1.774732 38 H 8.740487 4.038761 2.565099 3.504927 3.450292 39 H 10.464784 4.299735 4.513119 4.667284 3.446736 40 H 13.943393 4.520249 6.126810 4.693251 6.456820 41 H 12.940682 5.785062 6.577070 6.214096 5.488896 42 H 12.016662 4.674979 3.638655 2.534935 6.704043 43 H 6.621740 5.168959 4.630082 5.207857 5.929348 44 H 11.485795 6.866725 4.777620 5.185839 7.127844 45 H 4.587406 6.829653 5.992621 7.005986 6.638707 46 H 4.601538 5.586663 4.486745 5.950744 3.798819 47 H 2.673687 8.953153 7.787811 9.078414 8.133389 48 H 2.672978 8.063312 6.720263 8.313611 6.052794 36 37 38 39 40 36 H 0.000000 37 H 1.774294 0.000000 38 H 3.962303 4.801222 0.000000 39 H 3.091646 4.631439 2.393950 0.000000 40 H 4.978767 6.201226 5.991738 4.955616 0.000000 41 H 4.459387 6.229661 4.730089 2.502842 4.297163 42 H 6.199922 6.988147 4.581335 5.338746 4.200694 43 H 6.844448 5.658896 6.593882 8.270081 9.366315 44 H 7.149179 8.299370 3.771871 4.602337 6.606774 45 H 7.954520 6.669663 7.473044 9.246946 11.197709 46 H 5.513830 4.923522 4.353576 5.922026 9.467988 47 H 9.686971 8.462224 8.851877 10.688187 13.302283 48 H 7.820578 7.178098 6.456430 8.001567 11.902907 41 42 43 44 45 41 H 0.000000 42 H 6.117275 0.000000 43 H 10.430843 7.516610 0.000000 44 H 5.506607 4.168116 9.337158 0.000000 45 H 11.600692 9.310745 2.265837 10.384462 0.000000 46 H 8.397998 8.040126 4.774865 7.678318 4.294897 47 H 13.146119 11.277658 4.704603 11.664919 2.461802 48 H 10.443184 10.277363 6.324890 9.356952 4.959207 46 47 48 46 H 0.000000 47 H 4.958913 0.000000 48 H 2.485720 4.301160 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2895368 0.0617013 0.0598453 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3107.9045413890 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : TetraHydroFuran, Eps= 7.425700 Eps(inf)= 1.974025 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-44069.chk" B after Tr= -0.000446 -0.000157 0.000215 Rot= 1.000000 -0.000002 0.000012 0.000007 Ang= -0.00 deg. ExpMin= 1.17D-01 ExpMax= 2.19D+04 ExpMxC= 3.30D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 1009 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 1009 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= 41158848. Iteration 1 A*A^-1 deviation from unit magnitude is 5.11D-15 for 1469. Iteration 1 A*A^-1 deviation from orthogonality is 2.13D-15 for 1469 492. Iteration 1 A^-1*A deviation from unit magnitude is 4.44D-15 for 1469. Iteration 1 A^-1*A deviation from orthogonality is 2.97D-15 for 1533 402. Error on total polarization charges = 0.00945 SCF Done: E(RM062X) = -1794.87981044 A.U. after 10 cycles NFock= 10 Conv=0.78D-08 -V/T= 2.0070 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000112476 0.000153196 0.000034282 2 9 0.000015420 0.000024414 -0.000017367 3 9 -0.000018301 0.000003242 0.000021665 4 8 0.000044216 -0.000104747 0.000107446 5 7 0.000466791 0.000340126 -0.000153620 6 7 -0.000364709 0.000027733 -0.000050998 7 7 -0.000096120 -0.000131556 0.000154246 8 7 0.000223993 -0.000190800 0.000430325 9 7 0.020423851 0.005799163 -0.009577806 10 6 -0.000176603 0.000042730 -0.000128270 11 6 0.000088851 0.000042066 -0.000103116 12 6 -0.000226191 -0.000183384 0.000141501 13 6 -0.000014332 -0.000057067 0.000097983 14 6 0.000012013 0.000182719 0.000031858 15 6 0.000239736 -0.000100879 -0.000124683 16 6 0.000078359 -0.000043827 -0.000057292 17 6 0.000039076 0.000044761 0.000007632 18 6 -0.000026932 -0.000114660 0.000165131 19 6 0.000004202 -0.000004877 0.000055694 20 6 0.000013833 0.000042174 -0.000057492 21 6 -0.000533762 0.000179942 -0.000359739 22 6 -0.000040194 -0.000067815 -0.000036017 23 6 -0.000049764 -0.000036183 -0.000012912 24 6 0.000076554 0.000021680 -0.000007481 25 6 0.000036852 -0.000181916 -0.000104208 26 6 -0.000094638 -0.000030047 0.000058137 27 6 0.000047649 -0.000057689 -0.000006545 28 6 0.000025590 0.000040806 -0.000178197 29 6 0.000102432 0.000018273 0.000130745 30 6 -0.000529058 -0.000091485 0.000257812 31 6 -0.019955603 -0.005712578 0.009333062 32 1 0.000031538 0.000018196 -0.000012731 33 1 0.000004341 0.000025300 -0.000077980 34 1 0.000096703 0.000026744 0.000039045 35 1 0.000013831 0.000010661 0.000002176 36 1 -0.000020281 -0.000023245 0.000021748 37 1 0.000017749 -0.000035725 0.000014989 38 1 -0.000008659 0.000036101 0.000003602 39 1 -0.000006419 -0.000032366 -0.000012399 40 1 -0.000009240 0.000014253 -0.000041420 41 1 0.000007630 -0.000010627 0.000007091 42 1 0.000062901 0.000042257 0.000031765 43 1 -0.000053753 -0.000009064 -0.000005459 44 1 0.000015443 0.000008811 0.000012591 45 1 -0.000016185 0.000042709 -0.000058213 46 1 -0.000029848 0.000025860 0.000001968 47 1 -0.000032460 0.000003084 -0.000029277 48 1 0.000001022 0.000003537 0.000050725 ------------------------------------------------------------------- Cartesian Forces: Max 0.020423851 RMS 0.002716601 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.023290852 RMS 0.001446081 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 -- RFO/linear search Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 67 68 69 70 71 72 73 74 63 ITU= 0 0 0 0 0 0 -1 0 0 0 -1 0 0 -1 0 -1 -1 0 0 -1 ITU= 0 -1 0 0 -1 -1 0 -1 0 0 -1 -1 0 0 -1 0 -1 -1 0 0 ITU= -1 0 0 -1 -1 -1 0 -1 0 0 -1 -1 0 -1 -1 0 0 0 0 0 ITU= -1 0 0 0 0 0 -1 1 1 0 1 0 0 0 Use linear search instead of GDIIS. Skip linear search -- no minimum in search direction. Steepest descent instead of Quadratic search. Steepest descent step scaled to max of 0.05000. Iteration 1 RMS(Cart)= 0.00312614 RMS(Int)= 0.00000069 Iteration 2 RMS(Cart)= 0.00000124 RMS(Int)= 0.00000001 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000001 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29770 0.00003 0.00000 0.00006 0.00006 3.29776 R2 3.24264 -0.00018 0.00000 -0.00040 -0.00040 3.24224 R3 2.55474 -0.00002 0.00000 -0.00003 -0.00003 2.55471 R4 2.53212 0.00001 0.00000 0.00003 0.00003 2.53215 R5 2.65880 -0.00009 0.00000 -0.00020 -0.00020 2.65860 R6 1.83924 0.00004 0.00000 0.00008 0.00008 1.83931 R7 2.54975 -0.00027 0.00000 -0.00059 -0.00059 2.54916 R8 2.74124 -0.00004 0.00000 -0.00008 -0.00008 2.74115 R9 2.53496 0.00017 0.00000 0.00036 0.00036 2.53532 R10 2.44926 -0.00028 0.00000 -0.00060 -0.00060 2.44866 R11 2.60842 0.00012 0.00000 0.00025 0.00025 2.60866 R12 2.49858 -0.00009 0.00000 -0.00020 -0.00020 2.49838 R13 2.49982 -0.00045 0.00000 -0.00096 -0.00096 2.49886 R14 2.56096 0.00009 0.00000 0.00020 0.00020 2.56116 R15 2.17104 0.02329 0.00000 0.05000 0.05000 2.22104 R16 2.93989 -0.00013 0.00000 -0.00027 -0.00027 2.93962 R17 2.92460 0.00003 0.00000 0.00007 0.00007 2.92467 R18 2.89522 -0.00005 0.00000 -0.00010 -0.00010 2.89511 R19 2.89315 -0.00014 0.00000 -0.00031 -0.00031 2.89285 R20 2.84886 -0.00012 0.00000 -0.00026 -0.00026 2.84861 R21 2.06952 -0.00003 0.00000 -0.00007 -0.00007 2.06945 R22 2.06498 0.00001 0.00000 0.00001 0.00001 2.06499 R23 2.05975 -0.00001 0.00000 -0.00002 -0.00002 2.05974 R24 2.63360 -0.00009 0.00000 -0.00020 -0.00020 2.63340 R25 2.63698 0.00002 0.00000 0.00005 0.00005 2.63703 R26 2.06067 0.00001 0.00000 0.00002 0.00002 2.06069 R27 2.06422 0.00001 0.00000 0.00003 0.00003 2.06424 R28 2.06348 0.00004 0.00000 0.00009 0.00009 2.06358 R29 2.61501 0.00003 0.00000 0.00007 0.00007 2.61508 R30 2.63051 0.00002 0.00000 0.00005 0.00005 2.63057 R31 2.04782 -0.00000 0.00000 -0.00001 -0.00001 2.04781 R32 2.58589 -0.00006 0.00000 -0.00013 -0.00013 2.58576 R33 2.78750 0.00004 0.00000 0.00008 0.00008 2.78758 R34 2.62046 0.00003 0.00000 0.00006 0.00006 2.62052 R35 2.04600 -0.00003 0.00000 -0.00006 -0.00006 2.04594 R36 2.61791 0.00005 0.00000 0.00012 0.00012 2.61803 R37 2.04696 -0.00001 0.00000 -0.00002 -0.00002 2.04694 R38 2.04317 -0.00002 0.00000 -0.00004 -0.00004 2.04313 R39 2.04074 -0.00004 0.00000 -0.00008 -0.00008 2.04066 R40 2.64800 -0.00010 0.00000 -0.00021 -0.00021 2.64779 R41 2.64697 -0.00004 0.00000 -0.00009 -0.00009 2.64687 R42 2.04177 -0.00000 0.00000 -0.00000 -0.00000 2.04177 R43 2.61865 0.00005 0.00000 0.00012 0.00012 2.61877 R44 2.04972 -0.00007 0.00000 -0.00014 -0.00014 2.04958 R45 2.62085 -0.00001 0.00000 -0.00002 -0.00002 2.62083 R46 2.04760 0.00002 0.00000 0.00005 0.00005 2.04766 R47 2.64593 -0.00015 0.00000 -0.00032 -0.00032 2.64561 R48 2.04880 -0.00004 0.00000 -0.00009 -0.00009 2.04871 R49 2.64392 -0.00016 0.00000 -0.00034 -0.00034 2.64359 R50 2.04900 -0.00005 0.00000 -0.00010 -0.00010 2.04889 R51 2.71708 0.00053 0.00000 0.00114 0.00114 2.71822 A1 1.56076 -0.00002 0.00000 -0.00004 -0.00004 1.56073 A2 1.87650 -0.00001 0.00000 -0.00002 -0.00002 1.87648 A3 2.09755 -0.00005 0.00000 -0.00010 -0.00010 2.09744 A4 1.91325 0.00003 0.00000 0.00005 0.00005 1.91330 A5 2.26423 0.00002 0.00000 0.00004 0.00004 2.26427 A6 1.95115 -0.00011 0.00000 -0.00023 -0.00023 1.95092 A7 1.79274 -0.00006 0.00000 -0.00012 -0.00012 1.79262 A8 1.79175 -0.00003 0.00000 -0.00006 -0.00006 1.79169 A9 1.87210 -0.00004 0.00000 -0.00008 -0.00008 1.87202 A10 1.90195 -0.00004 0.00000 -0.00010 -0.00010 1.90185 A11 1.92939 0.00001 0.00000 0.00003 0.00003 1.92942 A12 1.92180 -0.00005 0.00000 -0.00010 -0.00010 1.92169 A13 1.91062 -0.00000 0.00000 -0.00001 -0.00001 1.91061 A14 1.92723 0.00012 0.00000 0.00025 0.00025 1.92748 A15 1.94055 -0.00003 0.00000 -0.00007 -0.00007 1.94048 A16 1.94820 -0.00000 0.00000 -0.00000 -0.00000 1.94820 A17 1.85779 0.00002 0.00000 0.00004 0.00004 1.85783 A18 1.92057 0.00001 0.00000 0.00003 0.00003 1.92060 A19 1.91198 0.00002 0.00000 0.00005 0.00005 1.91203 A20 1.88261 -0.00002 0.00000 -0.00005 -0.00005 1.88256 A21 1.92746 0.00002 0.00000 0.00004 0.00004 1.92751 A22 1.90030 -0.00006 0.00000 -0.00013 -0.00013 1.90018 A23 1.87711 0.00004 0.00000 0.00009 0.00009 1.87720 A24 1.89504 -0.00009 0.00000 -0.00019 -0.00019 1.89485 A25 1.95155 0.00009 0.00000 0.00019 0.00019 1.95174 A26 1.91181 -0.00000 0.00000 -0.00001 -0.00001 1.91181 A27 2.13288 0.00002 0.00000 0.00004 0.00004 2.13292 A28 2.11513 -0.00004 0.00000 -0.00008 -0.00008 2.11505 A29 2.03517 0.00002 0.00000 0.00004 0.00004 2.03521 A30 1.91670 -0.00001 0.00000 -0.00002 -0.00002 1.91668 A31 1.92915 -0.00001 0.00000 -0.00002 -0.00002 1.92913 A32 1.91900 -0.00001 0.00000 -0.00002 -0.00002 1.91897 A33 1.90312 0.00002 0.00000 0.00005 0.00005 1.90317 A34 1.89926 0.00001 0.00000 0.00001 0.00001 1.89927 A35 1.89617 -0.00000 0.00000 -0.00000 -0.00000 1.89617 A36 1.98837 0.00010 0.00000 0.00021 0.00021 1.98858 A37 2.11435 -0.00004 0.00000 -0.00008 -0.00008 2.11427 A38 2.18045 -0.00006 0.00000 -0.00012 -0.00012 2.18033 A39 2.07487 -0.00003 0.00000 -0.00007 -0.00007 2.07479 A40 2.04821 0.00003 0.00000 0.00006 0.00006 2.04827 A41 2.16008 0.00001 0.00000 0.00001 0.00001 2.16009 A42 2.12739 0.00000 0.00000 0.00001 0.00001 2.12740 A43 2.06250 0.00001 0.00000 0.00002 0.00002 2.06252 A44 2.09327 -0.00002 0.00000 -0.00004 -0.00004 2.09323 A45 2.00307 0.00005 0.00000 0.00010 0.00010 2.00317 A46 2.07565 0.00000 0.00000 0.00001 0.00001 2.07566 A47 2.20445 -0.00005 0.00000 -0.00011 -0.00011 2.20434 A48 2.04232 0.00001 0.00000 0.00002 0.00002 2.04235 A49 2.11452 0.00003 0.00000 0.00006 0.00006 2.11458 A50 2.12634 -0.00004 0.00000 -0.00009 -0.00009 2.12625 A51 2.06729 -0.00002 0.00000 -0.00004 -0.00004 2.06725 A52 2.12493 0.00001 0.00000 0.00001 0.00001 2.12494 A53 2.09097 0.00001 0.00000 0.00003 0.00003 2.09100 A54 1.92536 0.00003 0.00000 0.00006 0.00006 1.92542 A55 2.13987 -0.00003 0.00000 -0.00007 -0.00007 2.13980 A56 2.21795 0.00000 0.00000 0.00001 0.00001 2.21796 A57 1.92138 -0.00002 0.00000 -0.00004 -0.00004 1.92134 A58 2.11017 -0.00003 0.00000 -0.00007 -0.00007 2.11010 A59 2.25161 0.00005 0.00000 0.00011 0.00011 2.25172 A60 2.06696 -0.00002 0.00000 -0.00004 -0.00004 2.06692 A61 2.08211 0.00004 0.00000 0.00009 0.00009 2.08220 A62 2.13411 -0.00002 0.00000 -0.00005 -0.00005 2.13407 A63 2.11858 -0.00000 0.00000 -0.00001 -0.00001 2.11857 A64 2.08472 0.00004 0.00000 0.00008 0.00008 2.08480 A65 2.07989 -0.00003 0.00000 -0.00007 -0.00007 2.07981 A66 2.00152 0.00003 0.00000 0.00007 0.00007 2.00158 A67 2.12458 -0.00002 0.00000 -0.00005 -0.00005 2.12453 A68 2.15708 -0.00001 0.00000 -0.00002 -0.00002 2.15706 A69 2.10634 -0.00001 0.00000 -0.00003 -0.00003 2.10631 A70 2.09976 -0.00001 0.00000 -0.00002 -0.00002 2.09974 A71 2.07701 0.00002 0.00000 0.00005 0.00005 2.07705 A72 2.10540 -0.00001 0.00000 -0.00002 -0.00002 2.10538 A73 2.07631 -0.00001 0.00000 -0.00001 -0.00001 2.07630 A74 2.10147 0.00001 0.00000 0.00003 0.00003 2.10151 A75 2.08708 0.00004 0.00000 0.00009 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1.85901 D64 -1.28658 0.00005 0.00000 0.00010 0.00010 -1.28648 D65 -2.26090 -0.00004 0.00000 -0.00009 -0.00009 -2.26099 D66 0.87668 0.00001 0.00000 0.00003 0.00003 0.87671 D67 -0.17596 -0.00002 0.00000 -0.00004 -0.00004 -0.17599 D68 2.96162 0.00004 0.00000 0.00008 0.00008 2.96170 D69 0.00729 0.00002 0.00000 0.00004 0.00004 0.00733 D70 3.14052 -0.00000 0.00000 -0.00000 -0.00000 3.14052 D71 -3.13512 0.00001 0.00000 0.00002 0.00002 -3.13510 D72 -0.00189 -0.00001 0.00000 -0.00002 -0.00002 -0.00191 D73 3.14056 -0.00001 0.00000 -0.00001 -0.00001 3.14055 D74 0.00738 0.00001 0.00000 0.00003 0.00003 0.00741 D75 -0.00022 0.00000 0.00000 0.00001 0.00001 -0.00021 D76 -3.13341 0.00002 0.00000 0.00005 0.00005 -3.13336 D77 3.13589 -0.00001 0.00000 -0.00002 -0.00002 3.13587 D78 -0.00398 -0.00001 0.00000 -0.00001 -0.00001 -0.00399 D79 0.00254 0.00001 0.00000 0.00002 0.00002 0.00257 D80 -3.13733 0.00001 0.00000 0.00003 0.00003 -3.13730 D81 0.00151 0.00000 0.00000 0.00000 0.00000 0.00152 D82 -3.14018 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0.00000 -0.00002 -0.00002 3.14086 D101 -3.13481 0.00002 0.00000 0.00004 0.00004 -3.13477 D102 0.02005 0.00001 0.00000 0.00002 0.00002 0.02007 D103 0.00812 -0.00001 0.00000 -0.00002 -0.00002 0.00810 D104 -3.12021 -0.00002 0.00000 -0.00004 -0.00004 -3.12025 D105 3.13716 -0.00004 0.00000 -0.00009 -0.00009 3.13707 D106 -0.00317 -0.00000 0.00000 -0.00001 -0.00001 -0.00318 D107 -0.00575 -0.00001 0.00000 -0.00003 -0.00003 -0.00578 D108 3.13710 0.00002 0.00000 0.00005 0.00005 3.13716 D109 -0.00491 0.00002 0.00000 0.00004 0.00004 -0.00487 D110 -3.13957 0.00000 0.00000 0.00000 0.00000 -3.13957 D111 3.12359 0.00003 0.00000 0.00006 0.00006 3.12365 D112 -0.01107 0.00001 0.00000 0.00002 0.00002 -0.01105 D113 0.00022 0.00002 0.00000 0.00005 0.00005 0.00027 D114 -3.13994 0.00002 0.00000 0.00005 0.00005 -3.13989 D115 3.14053 -0.00001 0.00000 -0.00003 -0.00003 3.14050 D116 0.00037 -0.00001 0.00000 -0.00003 -0.00003 0.00034 D117 -0.00074 -0.00001 0.00000 -0.00001 -0.00001 -0.00075 D118 -3.13883 -0.00001 0.00000 -0.00003 -0.00003 -3.13886 D119 3.13397 0.00001 0.00000 0.00002 0.00002 3.13399 D120 -0.00412 0.00000 0.00000 0.00000 0.00000 -0.00412 D121 0.00307 -0.00001 0.00000 -0.00003 -0.00003 0.00304 D122 3.14115 -0.00001 0.00000 -0.00001 -0.00001 3.14114 D123 -3.13994 -0.00001 0.00000 -0.00003 -0.00003 -3.13997 D124 -0.00186 -0.00001 0.00000 -0.00001 -0.00001 -0.00187 Item Value Threshold Converged? Maximum Force 0.023291 0.000002 NO RMS Force 0.001446 0.000001 NO Maximum Displacement 0.043317 0.000006 NO RMS Displacement 0.003126 0.000004 NO Predicted change in Energy=-7.436481D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.756401 -1.545776 2.614905 2 9 0 -3.557161 -0.928989 1.738847 3 9 0 -6.936298 -0.988915 -1.497051 4 8 0 -0.783490 0.312113 -1.218777 5 7 0 -2.209715 2.003133 0.789448 6 7 0 1.569677 -1.034347 0.240802 7 7 0 -1.997451 2.746737 -0.315847 8 7 0 -3.838560 3.461602 0.770681 9 7 0 8.713857 0.766018 -1.747336 10 6 0 -1.506477 -0.177174 -0.115519 11 6 0 -0.866310 -1.535678 0.290039 12 6 0 -1.391142 0.834339 1.050162 13 6 0 -2.975742 -0.396604 -0.489978 14 6 0 -0.778320 -2.485100 -0.907581 15 6 0 0.498887 -1.346203 0.900489 16 6 0 -3.934767 -0.766509 0.450967 17 6 0 -3.418682 -0.234288 -1.803275 18 6 0 2.668805 -0.927835 1.069175 19 6 0 -5.269528 -0.971856 0.148873 20 6 0 -4.749754 -0.431014 -2.160081 21 6 0 -3.315429 2.432856 1.416119 22 6 0 2.414862 -1.166736 2.392334 23 6 0 -5.650456 -0.796490 -1.172916 24 6 0 3.973961 -0.572450 0.480737 25 6 0 -2.998239 3.609989 -0.282269 26 6 0 5.157180 -0.653700 1.226801 27 6 0 4.035299 -0.145913 -0.851992 28 6 0 6.374558 -0.308523 0.661763 29 6 0 5.248624 0.199349 -1.428263 30 6 0 6.421663 0.120071 -0.670182 31 6 0 7.683079 0.476328 -1.262610 32 1 0 -1.518900 -1.969909 1.054777 33 1 0 -0.347555 1.146204 1.138248 34 1 0 -1.723932 0.403914 1.994624 35 1 0 -0.117247 -2.063766 -1.665592 36 1 0 -1.766854 -2.643007 -1.344722 37 1 0 -0.379171 -3.450396 -0.589240 38 1 0 -1.022894 1.248481 -1.333917 39 1 0 -2.692423 0.045577 -2.557286 40 1 0 -5.980113 -1.255056 0.915050 41 1 0 -5.090853 -0.305653 -3.180497 42 1 0 -3.687533 1.973779 2.321510 43 1 0 3.094003 -1.135410 3.231326 44 1 0 -3.118679 4.370035 -1.040698 45 1 0 5.133685 -1.000538 2.254170 46 1 0 3.118807 -0.088265 -1.427188 47 1 0 7.288375 -0.374372 1.241368 48 1 0 5.293551 0.530765 -2.459619 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.444628 0.000000 3 F 8.740474 4.679016 0.000000 4 O 4.529916 4.240416 6.295010 0.000000 5 N 4.972413 3.363675 6.043262 2.987748 0.000000 6 N 2.561121 5.342256 8.681808 3.079078 4.879661 7 N 5.882064 4.490593 6.304168 2.866422 1.348955 8 N 7.041922 4.504867 5.877558 4.817746 2.186463 9 N 9.364542 12.868738 15.750231 9.522868 11.282294 10 C 3.801171 2.865171 5.661317 1.406873 2.463179 11 C 2.835189 3.115733 6.351172 2.386989 3.818027 12 C 3.567255 2.876674 6.368775 2.406251 1.450556 13 C 4.988967 2.364136 4.129289 2.416485 2.825326 14 C 3.955453 4.140896 6.364490 2.814475 5.007298 15 C 1.745098 4.162744 7.820347 2.980905 4.308933 16 C 5.224647 1.351895 3.585168 3.725858 3.280441 17 C 6.218653 3.612259 3.610658 2.753984 3.631786 18 C 2.535433 6.261878 9.942195 4.323256 5.698138 19 C 6.536247 2.337104 2.342537 4.862467 4.315479 20 C 7.372987 4.107542 2.351985 4.143614 4.590925 21 C 5.817766 3.385940 5.771115 4.225038 1.341634 22 C 1.715722 6.012373 10.129320 5.045451 5.831297 23 C 7.480430 3.588566 1.339955 4.991839 4.850512 24 C 3.981800 7.643805 11.095893 5.128757 6.705728 25 C 7.005201 4.999962 6.175266 4.081439 2.086224 26 C 4.699945 8.733711 12.400965 6.496554 7.843544 27 C 4.972943 8.060465 11.022825 4.854384 6.805360 28 C 6.075298 10.009202 13.501937 7.426929 8.890995 29 C 6.290686 9.425793 12.242917 6.036804 7.987408 30 C 6.757369 10.318957 13.429396 7.228559 8.954168 31 C 8.191636 11.718645 14.694491 8.468275 10.218094 32 H 2.791215 2.388718 6.068145 3.304165 4.041372 33 H 3.262820 3.868943 7.410470 2.537975 2.079333 34 H 3.215290 2.280961 6.426549 3.349449 2.060567 35 H 4.399344 4.971009 6.905300 2.507653 5.190888 36 H 4.821761 3.956191 5.429767 3.116985 5.132000 37 H 3.896620 4.677297 7.062501 3.836179 5.915459 38 H 5.154314 4.539357 6.324626 0.973322 2.546904 39 H 6.417036 4.489355 4.494968 2.346630 3.907130 40 H 6.953750 2.579856 2.608324 5.832163 4.984724 41 H 8.325561 5.190443 2.589691 4.773191 5.421431 42 H 5.676434 2.963538 5.823524 4.871164 2.128855 43 H 2.452093 6.819684 11.089903 6.077310 6.628925 44 H 7.960936 5.999816 6.595515 4.685248 3.126960 45 H 4.425837 8.706404 12.639473 6.985512 8.068021 46 H 4.903449 7.436339 10.095602 3.928315 6.138450 47 H 6.776834 10.871097 14.498894 8.466321 9.801555 48 H 7.116779 9.904196 12.361438 6.206281 8.308026 6 7 8 9 10 6 N 0.000000 7 N 5.227891 0.000000 8 N 7.052896 2.254164 0.000000 9 N 7.631077 10.986561 13.083186 0.000000 10 C 3.213165 2.971606 4.411876 10.392674 0.000000 11 C 2.487526 4.470531 5.834217 10.061228 1.555578 12 C 3.593535 2.427109 3.601455 10.485307 1.547666 13 C 4.647751 3.296660 4.149635 11.814372 1.532029 14 C 2.989407 5.404493 6.895280 10.068584 2.546389 15 C 1.295774 4.946042 6.476518 8.885843 2.533847 16 C 5.514962 4.084617 4.241273 12.929380 2.562190 17 C 5.449961 3.621995 4.523400 12.173835 2.551140 18 C 1.380446 6.098746 7.855065 6.880736 4.404539 19 C 6.840108 4.974976 4.699986 14.217978 3.855124 20 C 6.787006 4.590694 4.957025 13.523020 3.842333 21 C 6.104680 2.198931 1.322337 12.549483 3.525688 22 C 2.315373 6.489839 7.947110 7.781372 4.758724 23 C 7.361079 5.160762 5.019152 14.460460 4.321367 24 C 2.459980 6.878177 8.797336 5.405777 5.526931 25 C 6.535236 1.322085 1.355308 12.141161 4.073790 26 C 3.739955 8.070407 9.902883 4.848820 6.814192 27 C 2.839508 6.711851 8.811633 4.849966 5.590585 28 C 4.877593 8.965538 10.887308 3.525722 7.920361 29 C 4.224031 7.760944 9.902250 3.525729 6.891767 30 C 5.069945 8.826461 10.886417 2.613745 7.953075 31 C 6.474263 9.988182 12.074531 1.175323 9.283901 32 H 3.328233 4.935015 5.912939 10.956571 2.140945 33 H 3.039077 2.719973 4.205150 9.517370 2.160176 34 H 3.999042 3.301804 3.913968 11.094180 2.199466 35 H 2.745861 5.338344 7.093186 9.273768 2.809255 36 H 4.029158 5.491911 6.784772 11.028548 2.767502 37 H 3.213141 6.410775 7.848088 10.089723 3.494169 38 H 3.796375 2.056939 4.153939 9.757460 1.936708 39 H 5.211625 3.578169 4.904917 11.457674 2.723659 40 H 7.583050 5.778499 5.182081 15.069367 4.715647 41 H 7.523226 5.205039 5.601094 13.920217 4.717876 42 H 6.404407 3.226375 2.154414 13.107581 3.914424 43 H 3.358128 7.319591 8.674544 7.745016 5.769229 44 H 7.268443 2.101823 2.150481 12.389398 4.912460 45 H 4.093525 8.455776 10.129788 5.652469 7.098246 46 H 2.465170 5.953856 8.114008 5.668941 4.808495 47 H 5.842963 9.919315 11.779003 3.502120 8.901092 48 H 4.858919 7.916122 10.120281 3.501598 7.227472 11 12 13 14 15 11 C 0.000000 12 C 2.543661 0.000000 13 C 2.521035 2.529468 0.000000 14 C 1.530829 3.902176 3.060208 0.000000 15 C 1.507419 2.889528 3.861112 2.489470 0.000000 16 C 3.167482 3.064601 1.393533 3.842182 4.493929 17 C 3.548265 3.659916 1.395455 3.583286 4.888154 18 C 3.670636 4.425922 5.879973 4.267940 2.216311 19 C 4.441413 4.372247 2.449591 4.855611 5.829209 20 C 4.722765 4.815294 2.436708 4.643308 6.144338 21 C 4.797447 2.528253 3.428475 6.001899 5.394086 22 C 3.914314 4.504597 6.161123 4.777440 2.434907 23 C 5.057142 5.073799 2.789338 5.163286 6.512727 24 C 4.938866 5.575628 7.019372 5.307526 3.584833 25 C 5.599155 3.473091 4.012036 6.516837 6.180020 26 C 6.159370 6.717587 8.316120 6.568087 4.720777 27 C 5.221249 5.833124 7.024856 5.352178 4.125299 28 C 7.353520 7.858949 9.421379 7.639633 5.971372 29 C 6.584474 7.115637 8.299141 6.618264 5.511063 30 C 7.535123 8.031792 9.413323 7.660485 6.300496 31 C 8.919133 9.371156 10.722381 8.971698 7.720961 32 H 1.095105 2.807160 2.642716 2.159799 2.117611 33 H 2.860254 1.092745 3.455249 4.190148 2.642932 34 H 2.720871 1.089965 2.895014 4.202782 3.033309 35 H 2.159737 4.170988 3.511765 1.090468 2.734829 36 H 2.170161 4.238934 2.690413 1.092349 3.443291 37 H 2.162541 4.697944 4.009699 1.091997 2.723583 38 H 3.226963 2.447642 2.689266 3.765794 3.747102 39 H 3.733941 3.915247 2.132969 3.576261 4.906906 40 H 5.159493 5.044054 3.425972 5.647446 6.479657 41 H 5.603957 5.734624 3.423574 5.339857 6.998741 42 H 4.939885 2.861480 3.745641 6.226729 5.528806 43 H 4.949290 5.362268 7.157915 5.826414 3.494548 44 H 6.459216 4.456145 4.800477 7.244852 7.037782 45 H 6.335939 6.884023 8.582418 6.866760 4.840794 46 H 4.574388 5.227628 6.173894 4.604607 3.723502 47 H 8.291716 8.765361 10.409139 8.610733 6.867154 48 H 7.055118 7.556178 8.551065 6.954989 6.148344 16 17 18 19 20 16 C 0.000000 17 C 2.373018 0.000000 18 C 6.634408 6.766793 0.000000 19 C 1.383841 2.789359 7.991622 0.000000 20 C 2.755783 1.392036 8.106167 2.427745 0.000000 21 C 3.398681 4.181963 6.872093 4.125104 4.800859 22 C 6.651832 7.245884 1.368324 8.007555 8.520416 23 C 2.362517 2.386260 8.617095 1.386718 1.385400 24 C 7.911164 7.744821 1.475124 9.258064 9.115763 25 C 4.535246 4.155562 7.384689 5.132050 4.787869 26 C 9.125685 9.105091 2.508387 10.487106 10.472244 27 C 8.099678 7.514957 2.483865 9.394877 8.886480 28 C 10.321645 10.098984 3.779171 11.674237 11.477287 29 C 9.423325 8.686246 3.763403 10.700028 10.044923 30 C 10.454599 9.911704 4.267014 11.770604 11.283796 31 C 11.809121 11.137612 5.705422 13.109522 12.498162 32 H 2.765713 3.845780 4.315437 3.985472 4.810606 33 H 4.122974 4.471033 3.661262 5.448932 5.722407 34 H 2.939482 4.207555 4.682536 4.227386 5.207138 35 H 4.553697 3.776960 4.065880 5.570507 4.936651 36 H 3.383132 2.956473 5.333272 4.158400 3.802027 37 H 4.574663 4.588667 4.289967 5.532049 5.539513 38 H 3.965476 2.856344 4.913232 5.016220 4.170459 39 H 3.354473 1.083655 6.545344 3.872975 2.148841 40 H 2.153484 3.871975 8.656478 1.082663 3.413101 41 H 3.838809 2.167484 8.868997 3.400067 1.083195 42 H 3.327046 4.686331 7.098644 3.987459 5.195768 43 H 7.567700 8.280961 2.213319 8.914983 9.544002 44 H 5.410652 4.676678 8.124897 5.880224 5.192639 45 H 9.248952 9.496999 2.735897 10.614139 10.839388 46 H 7.330783 6.549926 2.671929 8.580726 7.910048 47 H 11.257772 11.132411 4.655792 12.619488 12.509581 48 H 9.763006 8.770354 4.633486 10.983658 10.093697 21 22 23 24 25 21 C 0.000000 22 C 6.837126 0.000000 23 C 4.752276 8.825953 0.000000 24 C 7.939900 2.537354 9.768018 0.000000 25 C 2.090639 7.698848 5.219632 8.166183 0.000000 26 C 9.019300 3.023570 11.071767 1.401149 9.325620 27 C 8.113419 3.767432 9.712883 1.400665 7.993875 28 C 10.098518 4.405746 12.173953 2.421837 10.202708 29 C 9.296346 4.949076 10.947458 2.421718 8.997584 30 C 10.223140 5.204741 12.117297 2.792033 10.053087 31 C 11.487853 6.619092 13.394449 4.230455 11.174590 32 H 4.768902 4.231858 4.838315 5.696835 5.925487 33 H 3.246684 3.814888 6.102155 4.696977 3.887702 34 H 2.642752 4.444629 5.185738 5.975879 4.133644 35 H 6.320199 4.866518 5.697817 4.854764 6.511927 36 H 5.982032 5.799286 4.303662 6.369966 6.461042 37 H 6.874281 4.680973 5.930459 5.327024 7.536762 38 H 3.771095 5.615727 5.061833 5.619371 3.253409 39 H 4.677091 7.214763 3.372761 7.352022 4.239605 40 H 4.577369 8.524422 2.162998 9.986900 5.830421 41 H 5.637414 9.387953 2.141134 9.779911 5.301982 42 H 1.081178 6.863460 4.872214 8.280714 3.151503 43 H 7.557004 1.079872 9.796825 2.942276 8.484078 44 H 3.134857 8.547609 5.755029 8.777726 1.080459 45 H 9.158496 2.727400 11.317431 2.161777 9.686003 46 H 7.472606 4.030804 8.801489 2.146136 7.239211 47 H 10.970493 5.069881 13.168915 3.406338 11.136024 48 H 9.630879 5.891503 11.099032 3.406478 9.109130 26 27 28 29 30 26 C 0.000000 27 C 2.416164 0.000000 28 C 1.385794 2.791063 0.000000 29 C 2.790237 1.386886 2.427729 0.000000 30 C 2.407527 2.408015 1.399996 1.398925 0.000000 31 C 3.722137 3.723183 2.455897 2.455755 1.438423 32 H 6.806764 6.149134 8.075973 7.527984 8.390235 33 H 5.792202 4.983977 6.894206 6.229023 7.081362 34 H 7.004127 6.447811 8.238302 7.770105 8.575108 35 H 6.178495 4.645830 7.116248 5.828429 6.965438 36 H 7.649335 6.335869 8.703930 7.569868 8.668415 37 H 6.463025 5.520524 7.553094 6.759932 7.681545 38 H 6.954774 5.268957 7.818523 6.359365 7.558789 39 H 8.742115 6.943122 9.627971 8.022379 9.307700 40 H 11.157872 10.230401 12.393465 11.562480 12.578075 41 H 11.160985 9.419877 12.092089 10.499054 11.790714 42 H 9.291447 8.614310 10.450328 9.852122 10.704313 43 H 2.916652 4.305651 4.248345 5.304313 5.279330 44 H 9.943304 8.462198 10.719553 9.357167 10.450723 45 H 1.084589 3.403686 2.134106 3.874693 3.386220 46 H 3.393868 1.083573 3.874551 2.149150 3.394896 47 H 2.149472 3.875159 1.084131 3.408324 2.156314 48 H 3.874435 2.150711 3.408226 1.084228 2.154852 31 32 33 34 35 31 C 0.000000 32 H 9.799529 0.000000 33 H 8.408563 3.330042 0.000000 34 H 9.955233 2.561325 1.782916 0.000000 35 H 8.213377 3.061674 4.268310 4.697666 0.000000 36 H 9.951795 2.504424 4.747385 4.520708 1.777549 37 H 8.992912 2.488698 4.910596 4.831195 1.774790 38 H 8.740439 4.038554 2.564789 3.504844 3.449810 39 H 10.464836 4.299575 4.512954 4.667576 3.446155 40 H 13.943554 4.520283 6.127118 4.693905 6.456541 41 H 12.940754 5.784993 6.577105 6.214621 5.488411 42 H 12.015786 4.675496 3.638742 2.535165 6.704156 43 H 6.622143 5.168426 4.629370 5.206865 5.929063 44 H 11.484258 6.866236 4.777030 5.185424 7.126913 45 H 4.587841 6.828990 5.991475 7.004766 6.638319 46 H 4.602003 5.586507 4.485648 5.950055 3.798880 47 H 2.673834 8.952578 7.786541 9.077158 8.133125 48 H 2.673133 8.063116 6.719039 8.312727 6.053000 36 37 38 39 40 36 H 0.000000 37 H 1.774344 0.000000 38 H 3.961978 4.800872 0.000000 39 H 3.091193 4.631001 2.393937 0.000000 40 H 4.978406 6.201045 5.991624 4.955569 0.000000 41 H 4.458952 6.229283 4.730061 2.502842 4.297168 42 H 6.200401 6.988520 4.581321 5.339556 4.202312 43 H 6.844049 5.658519 6.593423 8.269553 9.365844 44 H 7.148609 8.298667 3.771259 4.602463 6.607148 45 H 7.954066 6.669211 7.472344 9.246212 11.197077 46 H 5.513909 4.923609 4.353077 5.921607 9.467725 47 H 9.686679 8.461934 8.851155 10.687492 13.301687 48 H 7.820815 7.178282 6.455990 8.001296 11.902649 41 42 43 44 45 41 H 0.000000 42 H 6.118594 0.000000 43 H 10.430333 7.515588 0.000000 44 H 5.507293 4.167743 9.335820 0.000000 45 H 11.599984 9.309403 2.265685 10.382712 0.000000 46 H 8.397610 8.039343 4.774817 7.676721 4.294691 47 H 13.145452 11.276129 4.704452 11.662933 2.461817 48 H 10.442945 10.276252 6.324635 9.355156 4.958855 46 47 48 46 H 0.000000 47 H 4.958664 0.000000 48 H 2.485684 4.300686 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2893787 0.0616642 0.0598071 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3107.1635670099 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : TetraHydroFuran, Eps= 7.425700 Eps(inf)= 1.974025 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-44069.chk" B after Tr= 0.000414 0.000147 -0.000218 Rot= 1.000000 -0.000018 -0.000010 -0.000014 Ang= -0.00 deg. ExpMin= 1.17D-01 ExpMax= 2.19D+04 ExpMxC= 3.30D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 1009 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 1009 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 41136627. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 232. Iteration 1 A*A^-1 deviation from orthogonality is 2.96D-15 for 2300 2039. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 1090. Iteration 1 A^-1*A deviation from orthogonality is 2.47D-15 for 818 242. Error on total polarization charges = 0.00946 SCF Done: E(RM062X) = -1794.87932191 A.U. after 10 cycles NFock= 10 Conv=0.85D-08 -V/T= 2.0070 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000036206 0.000118482 0.000073852 2 9 0.000009765 0.000020092 -0.000001330 3 9 0.000005267 0.000008481 0.000016039 4 8 0.000065608 -0.000030652 0.000036958 5 7 0.000393922 0.000140599 0.000091245 6 7 0.000021699 0.000110304 -0.000105248 7 7 -0.000108092 -0.000027627 0.000049154 8 7 0.000104824 0.000123414 0.000120306 9 7 -0.036008223 -0.010064975 0.016961770 10 6 -0.000181904 0.000071827 -0.000063601 11 6 0.000033210 0.000019283 -0.000057988 12 6 -0.000225926 -0.000185115 0.000136185 13 6 0.000007026 -0.000011886 0.000027354 14 6 0.000030404 0.000092254 -0.000013915 15 6 -0.000024305 -0.000167112 -0.000004976 16 6 0.000008634 -0.000053096 -0.000018105 17 6 0.000001361 0.000036219 0.000003903 18 6 0.000069914 -0.000070167 -0.000008541 19 6 0.000020319 0.000003891 0.000014977 20 6 0.000009892 0.000029596 -0.000006168 21 6 -0.000268680 -0.000192594 -0.000134496 22 6 -0.000014064 -0.000059165 -0.000008054 23 6 -0.000014063 -0.000029532 -0.000003654 24 6 -0.000107627 -0.000017927 0.000046779 25 6 -0.000049075 0.000018020 -0.000195675 26 6 0.000156596 0.000021389 0.000013992 27 6 0.000121046 -0.000003652 -0.000144503 28 6 0.000009069 -0.000149254 0.000416350 29 6 -0.000395205 0.000065718 -0.000244950 30 6 0.000902130 0.000295172 -0.000392506 31 6 0.035239489 0.009812528 -0.016620110 32 1 0.000007852 0.000004944 -0.000000038 33 1 0.000004972 0.000019997 -0.000068551 34 1 0.000085666 0.000017159 0.000038779 35 1 0.000006197 0.000001470 0.000001782 36 1 -0.000006443 -0.000025113 0.000020631 37 1 0.000005997 -0.000011876 -0.000003062 38 1 0.000006742 -0.000000599 0.000000569 39 1 -0.000004772 -0.000030272 -0.000012337 40 1 -0.000018383 0.000008316 -0.000021152 41 1 0.000005642 -0.000009109 0.000000101 42 1 0.000068341 0.000020592 0.000046456 43 1 -0.000021669 -0.000005560 0.000011673 44 1 0.000005462 0.000011307 0.000015782 45 1 0.000013651 0.000032445 -0.000020265 46 1 0.000003898 0.000029394 -0.000003126 47 1 -0.000014432 0.000000800 -0.000017345 48 1 0.000002064 0.000011592 0.000025058 ------------------------------------------------------------------- Cartesian Forces: Max 0.036008223 RMS 0.004788716 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.041056603 RMS 0.002547246 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 -- RFO/linear search Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 67 68 69 70 71 72 73 74 75 63 ITU= 0 0 0 0 0 0 0 -1 0 0 0 -1 0 0 -1 0 -1 -1 0 0 ITU= -1 0 -1 0 0 -1 -1 0 -1 0 0 -1 -1 0 0 -1 0 -1 -1 0 ITU= 0 -1 0 0 -1 -1 -1 0 -1 0 0 -1 -1 0 -1 -1 0 0 0 0 ITU= 0 -1 0 0 0 0 0 -1 1 1 0 1 0 0 0 Use linear search instead of GDIIS. Skip linear search -- no minimum in search direction. Steepest descent instead of Quadratic search. Steepest descent step scaled to max of 0.05000. Iteration 1 RMS(Cart)= 0.00314825 RMS(Int)= 0.00000041 Iteration 2 RMS(Cart)= 0.00000068 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29776 0.00005 0.00000 0.00006 0.00006 3.29782 R2 3.24224 -0.00006 0.00000 -0.00008 -0.00008 3.24217 R3 2.55471 -0.00000 0.00000 -0.00000 -0.00000 2.55471 R4 2.53215 -0.00001 0.00000 -0.00001 -0.00001 2.53214 R5 2.65860 -0.00000 0.00000 -0.00000 -0.00000 2.65860 R6 1.83931 -0.00000 0.00000 -0.00000 -0.00000 1.83931 R7 2.54916 0.00002 0.00000 0.00002 0.00002 2.54918 R8 2.74115 0.00000 0.00000 0.00000 0.00000 2.74116 R9 2.53532 0.00006 0.00000 0.00008 0.00008 2.53540 R10 2.44866 0.00007 0.00000 0.00008 0.00008 2.44874 R11 2.60866 0.00003 0.00000 0.00004 0.00004 2.60871 R12 2.49838 0.00002 0.00000 0.00002 0.00002 2.49840 R13 2.49886 0.00007 0.00000 0.00008 0.00008 2.49894 R14 2.56116 0.00005 0.00000 0.00007 0.00007 2.56123 R15 2.22104 -0.04106 0.00000 -0.05000 -0.05000 2.17104 R16 2.93962 -0.00002 0.00000 -0.00002 -0.00002 2.93960 R17 2.92467 0.00002 0.00000 0.00003 0.00003 2.92469 R18 2.89511 -0.00003 0.00000 -0.00003 -0.00003 2.89508 R19 2.89285 -0.00004 0.00000 -0.00005 -0.00005 2.89280 R20 2.84861 -0.00001 0.00000 -0.00002 -0.00002 2.84859 R21 2.06945 -0.00001 0.00000 -0.00001 -0.00001 2.06944 R22 2.06499 0.00001 0.00000 0.00001 0.00001 2.06500 R23 2.05974 -0.00000 0.00000 -0.00000 -0.00000 2.05973 R24 2.63340 -0.00002 0.00000 -0.00002 -0.00002 2.63337 R25 2.63703 0.00001 0.00000 0.00001 0.00001 2.63704 R26 2.06069 0.00000 0.00000 0.00000 0.00000 2.06069 R27 2.06424 0.00000 0.00000 0.00000 0.00000 2.06424 R28 2.06358 0.00001 0.00000 0.00002 0.00002 2.06359 R29 2.61508 0.00000 0.00000 0.00000 0.00000 2.61508 R30 2.63057 -0.00001 0.00000 -0.00001 -0.00001 2.63055 R31 2.04781 -0.00000 0.00000 -0.00000 -0.00000 2.04781 R32 2.58576 0.00002 0.00000 0.00002 0.00002 2.58578 R33 2.78758 -0.00008 0.00000 -0.00009 -0.00009 2.78749 R34 2.62052 -0.00001 0.00000 -0.00001 -0.00001 2.62051 R35 2.04594 -0.00001 0.00000 -0.00001 -0.00001 2.04593 R36 2.61803 0.00001 0.00000 0.00001 0.00001 2.61804 R37 2.04694 -0.00000 0.00000 -0.00000 -0.00000 2.04694 R38 2.04313 0.00000 0.00000 0.00000 0.00000 2.04313 R39 2.04066 -0.00000 0.00000 -0.00000 -0.00000 2.04066 R40 2.64779 0.00013 0.00000 0.00015 0.00015 2.64794 R41 2.64687 0.00013 0.00000 0.00016 0.00016 2.64703 R42 2.04177 -0.00000 0.00000 -0.00000 -0.00000 2.04177 R43 2.61877 -0.00014 0.00000 -0.00017 -0.00017 2.61860 R44 2.04958 -0.00003 0.00000 -0.00003 -0.00003 2.04954 R45 2.62083 -0.00015 0.00000 -0.00019 -0.00019 2.62065 R46 2.04766 -0.00000 0.00000 -0.00000 -0.00000 2.04766 R47 2.64561 0.00030 0.00000 0.00036 0.00036 2.64597 R48 2.04871 -0.00002 0.00000 -0.00003 -0.00003 2.04869 R49 2.64359 0.00032 0.00000 0.00039 0.00039 2.64397 R50 2.04889 -0.00002 0.00000 -0.00003 -0.00003 2.04887 R51 2.71822 -0.00088 0.00000 -0.00107 -0.00107 2.71715 A1 1.56073 0.00000 0.00000 0.00000 0.00000 1.56073 A2 1.87648 0.00001 0.00000 0.00001 0.00001 1.87649 A3 2.09744 0.00003 0.00000 0.00004 0.00004 2.09749 A4 1.91330 -0.00005 0.00000 -0.00007 -0.00007 1.91323 A5 2.26427 0.00002 0.00000 0.00002 0.00002 2.26429 A6 1.95092 -0.00007 0.00000 -0.00008 -0.00008 1.95084 A7 1.79262 0.00010 0.00000 0.00012 0.00012 1.79274 A8 1.79169 0.00003 0.00000 0.00004 0.00004 1.79173 A9 1.87202 -0.00005 0.00000 -0.00006 -0.00006 1.87196 A10 1.90185 -0.00003 0.00000 -0.00004 -0.00004 1.90182 A11 1.92942 0.00002 0.00000 0.00003 0.00003 1.92945 A12 1.92169 -0.00003 0.00000 -0.00003 -0.00003 1.92166 A13 1.91061 0.00001 0.00000 0.00001 0.00001 1.91062 A14 1.92748 0.00007 0.00000 0.00008 0.00008 1.92757 A15 1.94048 -0.00001 0.00000 -0.00002 -0.00002 1.94046 A16 1.94820 0.00000 0.00000 0.00000 0.00000 1.94821 A17 1.85783 0.00001 0.00000 0.00001 0.00001 1.85784 A18 1.92060 -0.00000 0.00000 -0.00000 -0.00000 1.92060 A19 1.91203 0.00002 0.00000 0.00002 0.00002 1.91206 A20 1.88256 -0.00001 0.00000 -0.00002 -0.00002 1.88254 A21 1.92751 0.00002 0.00000 0.00003 0.00003 1.92754 A22 1.90018 -0.00005 0.00000 -0.00006 -0.00006 1.90012 A23 1.87720 0.00003 0.00000 0.00004 0.00004 1.87724 A24 1.89485 -0.00008 0.00000 -0.00010 -0.00010 1.89475 A25 1.95174 0.00007 0.00000 0.00009 0.00009 1.95182 A26 1.91181 -0.00000 0.00000 -0.00000 -0.00000 1.91180 A27 2.13292 0.00000 0.00000 0.00000 0.00000 2.13292 A28 2.11505 -0.00001 0.00000 -0.00001 -0.00001 2.11504 A29 2.03521 0.00001 0.00000 0.00001 0.00001 2.03522 A30 1.91668 0.00000 0.00000 0.00000 0.00000 1.91668 A31 1.92913 -0.00000 0.00000 -0.00000 -0.00000 1.92913 A32 1.91897 0.00000 0.00000 0.00000 0.00000 1.91897 A33 1.90317 0.00001 0.00000 0.00002 0.00002 1.90319 A34 1.89927 -0.00000 0.00000 -0.00000 -0.00000 1.89927 A35 1.89617 -0.00001 0.00000 -0.00001 -0.00001 1.89616 A36 1.98858 0.00002 0.00000 0.00002 0.00002 1.98860 A37 2.11427 -0.00002 0.00000 -0.00003 -0.00003 2.11424 A38 2.18033 0.00001 0.00000 0.00001 0.00001 2.18034 A39 2.07479 -0.00002 0.00000 -0.00002 -0.00002 2.07477 A40 2.04827 0.00002 0.00000 0.00002 0.00002 2.04830 A41 2.16009 -0.00000 0.00000 -0.00001 -0.00001 2.16009 A42 2.12740 -0.00000 0.00000 -0.00000 -0.00000 2.12740 A43 2.06252 0.00001 0.00000 0.00002 0.00002 2.06254 A44 2.09323 -0.00001 0.00000 -0.00001 -0.00001 2.09322 A45 2.00317 0.00003 0.00000 0.00004 0.00004 2.00321 A46 2.07566 -0.00001 0.00000 -0.00002 -0.00002 2.07564 A47 2.20434 -0.00002 0.00000 -0.00002 -0.00002 2.20432 A48 2.04235 0.00000 0.00000 0.00000 0.00000 2.04235 A49 2.11458 0.00003 0.00000 0.00003 0.00003 2.11462 A50 2.12625 -0.00003 0.00000 -0.00004 -0.00004 2.12621 A51 2.06725 -0.00000 0.00000 -0.00001 -0.00001 2.06724 A52 2.12494 -0.00000 0.00000 -0.00000 -0.00000 2.12494 A53 2.09100 0.00001 0.00000 0.00001 0.00001 2.09100 A54 1.92542 -0.00000 0.00000 -0.00000 -0.00000 1.92542 A55 2.13980 -0.00004 0.00000 -0.00004 -0.00004 2.13976 A56 2.21796 0.00004 0.00000 0.00005 0.00005 2.21800 A57 1.92134 0.00002 0.00000 0.00002 0.00002 1.92136 A58 2.11010 -0.00003 0.00000 -0.00004 -0.00004 2.11006 A59 2.25172 0.00002 0.00000 0.00002 0.00002 2.25174 A60 2.06692 -0.00002 0.00000 -0.00002 -0.00002 2.06690 A61 2.08220 0.00001 0.00000 0.00002 0.00002 2.08222 A62 2.13407 0.00000 0.00000 0.00000 0.00000 2.13407 A63 2.11857 -0.00004 0.00000 -0.00005 -0.00005 2.11852 A64 2.08480 -0.00005 0.00000 -0.00006 -0.00006 2.08474 A65 2.07981 0.00009 0.00000 0.00011 0.00011 2.07992 A66 2.00158 -0.00008 0.00000 -0.00009 -0.00009 2.00149 A67 2.12453 0.00004 0.00000 0.00005 0.00005 2.12458 A68 2.15706 0.00003 0.00000 0.00004 0.00004 2.15710 A69 2.10631 0.00001 0.00000 0.00001 0.00001 2.10633 A70 2.09974 0.00001 0.00000 0.00001 0.00001 2.09976 A71 2.07705 -0.00002 0.00000 -0.00003 -0.00003 2.07703 A72 2.10538 0.00001 0.00000 0.00001 0.00001 2.10539 A73 2.07630 0.00001 0.00000 0.00001 0.00001 2.07631 A74 2.10151 -0.00002 0.00000 -0.00002 -0.00002 2.10148 A75 2.08717 -0.00009 0.00000 -0.00011 -0.00011 2.08705 A76 2.10290 0.00005 0.00000 0.00006 0.00006 2.10296 A77 2.09309 0.00004 0.00000 0.00005 0.00005 2.09315 A78 2.08784 -0.00009 0.00000 -0.00011 -0.00011 2.08773 A79 2.10319 0.00005 0.00000 0.00006 0.00006 2.10326 A80 2.09215 0.00004 0.00000 0.00005 0.00005 2.09220 A81 2.09983 0.00007 0.00000 0.00009 0.00009 2.09992 A82 2.09113 -0.00004 0.00000 -0.00005 -0.00005 2.09107 A83 2.09223 -0.00003 0.00000 -0.00004 -0.00004 2.09219 A84 3.14179 -0.00003 0.00000 -0.00004 -0.00004 3.14175 A85 3.14322 -0.00010 0.00000 -0.00013 -0.00013 3.14309 D1 0.00745 -0.00005 0.00000 -0.00007 -0.00007 0.00739 D2 -3.13764 -0.00001 0.00000 -0.00001 -0.00001 -3.13765 D3 -0.00725 0.00005 0.00000 0.00006 0.00006 -0.00718 D4 3.12743 -0.00001 0.00000 -0.00001 -0.00001 3.12742 D5 -2.89400 0.00002 0.00000 0.00003 0.00003 -2.89397 D6 -0.81409 -0.00005 0.00000 -0.00006 -0.00006 -0.81415 D7 1.30723 0.00003 0.00000 0.00004 0.00004 1.30727 D8 3.03077 -0.00000 0.00000 -0.00000 -0.00000 3.03077 D9 0.01326 0.00004 0.00000 0.00004 0.00004 0.01330 D10 -1.02479 0.00012 0.00000 0.00015 0.00015 -1.02464 D11 1.05407 0.00001 0.00000 0.00001 0.00001 1.05408 D12 3.12421 -0.00000 0.00000 -0.00000 -0.00000 3.12421 D13 1.96462 0.00007 0.00000 0.00009 0.00009 1.96471 D14 -2.23970 -0.00004 0.00000 -0.00005 -0.00005 -2.23975 D15 -0.16955 -0.00005 0.00000 -0.00007 -0.00007 -0.16962 D16 -0.01827 -0.00009 0.00000 -0.00011 -0.00011 -0.01838 D17 3.12670 0.00003 0.00000 0.00004 0.00004 3.12674 D18 -3.02028 -0.00005 0.00000 -0.00006 -0.00006 -3.02034 D19 0.12469 0.00007 0.00000 0.00009 0.00009 0.12478 D20 -0.00537 0.00004 0.00000 0.00005 0.00005 -0.00532 D21 3.13987 -0.00001 0.00000 -0.00001 -0.00001 3.13986 D22 -0.00046 -0.00000 0.00000 -0.00000 -0.00000 -0.00046 D23 -3.13718 0.00004 0.00000 0.00005 0.00005 -3.13714 D24 -0.00435 0.00003 0.00000 0.00004 0.00004 -0.00431 D25 3.13283 -0.00004 0.00000 -0.00005 -0.00005 3.13278 D26 0.01439 0.00011 0.00000 0.00013 0.00013 0.01452 D27 -3.13077 -0.00003 0.00000 -0.00003 -0.00003 -3.13080 D28 -0.00613 -0.00009 0.00000 -0.00011 -0.00011 -0.00624 D29 3.13997 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0.00000 0.00003 0.00003 1.25837 D48 -3.04256 -0.00001 0.00000 -0.00002 -0.00002 -3.04258 D49 0.09991 -0.00001 0.00000 -0.00001 -0.00001 0.09990 D50 1.18215 0.00003 0.00000 0.00003 0.00003 1.18219 D51 -1.95856 0.00003 0.00000 0.00004 0.00004 -1.95852 D52 -0.93644 0.00001 0.00000 0.00001 0.00001 -0.93643 D53 2.20603 0.00002 0.00000 0.00002 0.00002 2.20605 D54 1.10795 -0.00001 0.00000 -0.00001 -0.00001 1.10794 D55 -0.99259 -0.00002 0.00000 -0.00003 -0.00003 -0.99262 D56 -3.08591 -0.00001 0.00000 -0.00001 -0.00001 -3.08592 D57 -1.05971 -0.00000 0.00000 -0.00000 -0.00000 -1.05971 D58 3.12293 -0.00002 0.00000 -0.00002 -0.00002 3.12291 D59 1.02962 -0.00000 0.00000 -0.00000 -0.00000 1.02961 D60 -3.12665 0.00001 0.00000 0.00001 0.00001 -3.12664 D61 1.05599 -0.00001 0.00000 -0.00001 -0.00001 1.05598 D62 -1.03733 0.00001 0.00000 0.00001 0.00001 -1.03732 D63 1.85901 -0.00001 0.00000 -0.00002 -0.00002 1.85900 D64 -1.28648 0.00004 0.00000 0.00005 0.00005 -1.28643 D65 -2.26099 -0.00003 0.00000 -0.00004 -0.00004 -2.26102 D66 0.87671 0.00002 0.00000 0.00003 0.00003 0.87673 D67 -0.17599 -0.00002 0.00000 -0.00002 -0.00002 -0.17602 D68 2.96170 0.00003 0.00000 0.00004 0.00004 2.96174 D69 0.00733 0.00002 0.00000 0.00002 0.00002 0.00736 D70 3.14052 -0.00000 0.00000 -0.00000 -0.00000 3.14052 D71 -3.13510 0.00001 0.00000 0.00001 0.00001 -3.13509 D72 -0.00191 -0.00001 0.00000 -0.00001 -0.00001 -0.00192 D73 3.14055 -0.00001 0.00000 -0.00001 -0.00001 3.14054 D74 0.00741 0.00001 0.00000 0.00002 0.00002 0.00742 D75 -0.00021 0.00000 0.00000 0.00000 0.00000 -0.00021 D76 -3.13336 0.00002 0.00000 0.00003 0.00003 -3.13333 D77 3.13587 -0.00001 0.00000 -0.00001 -0.00001 3.13586 D78 -0.00399 -0.00001 0.00000 -0.00001 -0.00001 -0.00400 D79 0.00257 0.00001 0.00000 0.00001 0.00001 0.00258 D80 -3.13730 0.00001 0.00000 0.00002 0.00002 -3.13728 D81 0.00152 0.00000 0.00000 0.00000 0.00000 0.00152 D82 -3.14016 0.00001 0.00000 0.00001 0.00001 -3.14015 D83 3.13452 -0.00002 0.00000 -0.00002 -0.00002 3.13450 D84 -0.00716 -0.00001 0.00000 -0.00001 -0.00001 -0.00717 D85 0.00601 -0.00004 0.00000 -0.00005 -0.00005 0.00596 D86 -3.12794 0.00002 0.00000 0.00003 0.00003 -3.12791 D87 -3.14086 -0.00008 0.00000 -0.00010 -0.00010 -3.14097 D88 0.00837 -0.00002 0.00000 -0.00003 -0.00003 0.00834 D89 -2.96469 -0.00003 0.00000 -0.00003 -0.00003 -2.96472 D90 0.17562 -0.00000 0.00000 -0.00000 -0.00000 0.17562 D91 0.18239 0.00002 0.00000 0.00002 0.00002 0.18241 D92 -2.96049 0.00005 0.00000 0.00006 0.00006 -2.96043 D93 3.14088 0.00000 0.00000 0.00000 0.00000 3.14088 D94 -0.00113 -0.00001 0.00000 -0.00001 -0.00001 -0.00114 D95 -0.00246 -0.00000 0.00000 -0.00000 -0.00000 -0.00246 D96 3.13872 -0.00001 0.00000 -0.00001 -0.00001 3.13871 D97 3.14035 -0.00001 0.00000 -0.00001 -0.00001 3.14034 D98 -0.00082 0.00000 0.00000 0.00000 0.00000 -0.00082 D99 -0.00115 -0.00001 0.00000 -0.00002 -0.00002 -0.00117 D100 3.14086 -0.00001 0.00000 -0.00001 -0.00001 3.14085 D101 -3.13477 0.00002 0.00000 0.00003 0.00003 -3.13474 D102 0.02007 0.00001 0.00000 0.00001 0.00001 0.02008 D103 0.00810 -0.00001 0.00000 -0.00001 -0.00001 0.00809 D104 -3.12025 -0.00002 0.00000 -0.00002 -0.00002 -3.12027 D105 3.13707 -0.00004 0.00000 -0.00005 -0.00005 3.13702 D106 -0.00318 -0.00000 0.00000 -0.00001 -0.00001 -0.00319 D107 -0.00578 -0.00001 0.00000 -0.00001 -0.00001 -0.00579 D108 3.13716 0.00002 0.00000 0.00003 0.00003 3.13718 D109 -0.00487 0.00002 0.00000 0.00002 0.00002 -0.00485 D110 -3.13957 0.00000 0.00000 0.00000 0.00000 -3.13957 D111 3.12365 0.00003 0.00000 0.00003 0.00003 3.12368 D112 -0.01105 0.00001 0.00000 0.00001 0.00001 -0.01104 D113 0.00027 0.00002 0.00000 0.00003 0.00003 0.00030 D114 -3.13989 0.00002 0.00000 0.00003 0.00003 -3.13987 D115 3.14050 -0.00001 0.00000 -0.00002 -0.00002 3.14049 D116 0.00034 -0.00001 0.00000 -0.00002 -0.00002 0.00032 D117 -0.00075 -0.00001 0.00000 -0.00001 -0.00001 -0.00076 D118 -3.13886 -0.00002 0.00000 -0.00002 -0.00002 -3.13888 D119 3.13399 0.00001 0.00000 0.00001 0.00001 3.13400 D120 -0.00412 -0.00000 0.00000 -0.00000 -0.00000 -0.00412 D121 0.00304 -0.00001 0.00000 -0.00001 -0.00001 0.00303 D122 3.14114 -0.00000 0.00000 -0.00000 -0.00000 3.14114 D123 -3.13997 -0.00001 0.00000 -0.00002 -0.00002 -3.13999 D124 -0.00187 -0.00000 0.00000 -0.00000 -0.00000 -0.00187 Item Value Threshold Converged? Maximum Force 0.041057 0.000002 NO RMS Force 0.002547 0.000001 NO Maximum Displacement 0.044441 0.000006 NO RMS Displacement 0.003148 0.000004 NO Predicted change in Energy=-2.011187D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.757124 -1.545707 2.614523 2 9 0 -3.556482 -0.928982 1.738868 3 9 0 -6.935931 -0.989138 -1.496692 4 8 0 -0.783122 0.312029 -1.219034 5 7 0 -2.208948 2.003213 0.789321 6 7 0 1.570212 -1.034215 0.240282 7 7 0 -1.996870 2.746732 -0.316081 8 7 0 -3.837591 3.462008 0.770774 9 7 0 8.690340 0.760436 -1.736675 10 6 0 -1.506031 -0.177217 -0.115708 11 6 0 -0.865777 -1.535685 0.289789 12 6 0 -1.390482 0.834322 1.049948 13 6 0 -2.975311 -0.396692 -0.490018 14 6 0 -0.777872 -2.485072 -0.907830 15 6 0 0.499470 -1.346162 0.900091 16 6 0 -3.934231 -0.766585 0.451021 17 6 0 -3.418366 -0.234436 -1.803291 18 6 0 2.669373 -0.927691 1.068646 19 6 0 -5.269015 -0.971971 0.149051 20 6 0 -4.749457 -0.431210 -2.159975 21 6 0 -3.314528 2.433145 1.416169 22 6 0 2.415523 -1.166657 2.391822 23 6 0 -5.650064 -0.796670 -1.172707 24 6 0 3.974432 -0.572170 0.480200 25 6 0 -2.997503 3.610177 -0.282436 26 6 0 5.157718 -0.653378 1.226313 27 6 0 4.035597 -0.145503 -0.852583 28 6 0 6.375001 -0.308074 0.661369 29 6 0 5.248728 0.199951 -1.428909 30 6 0 6.421947 0.120696 -0.670727 31 6 0 7.682807 0.477009 -1.262929 32 1 0 -1.518252 -1.969938 1.054608 33 1 0 -0.346846 1.146110 1.137769 34 1 0 -1.723085 0.403996 1.994520 35 1 0 -0.116897 -2.063700 -1.665906 36 1 0 -1.766450 -2.643032 -1.344854 37 1 0 -0.378640 -3.450362 -0.589541 38 1 0 -1.022510 1.248398 -1.334185 39 1 0 -2.692186 0.045397 -2.557388 40 1 0 -5.979553 -1.255148 0.915275 41 1 0 -5.090642 -0.305908 -3.180366 42 1 0 -3.686468 1.974197 2.321695 43 1 0 3.094692 -1.135312 3.230789 44 1 0 -3.117957 4.370196 -1.040891 45 1 0 5.134255 -1.000280 2.253641 46 1 0 3.119047 -0.087901 -1.427691 47 1 0 7.288834 -0.373870 1.240930 48 1 0 5.293568 0.531473 -2.460220 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.444583 0.000000 3 F 8.740420 4.679010 0.000000 4 O 4.529867 4.240380 6.295013 0.000000 5 N 4.972301 3.363816 6.043541 2.987737 0.000000 6 N 2.561202 5.342268 8.681795 3.078986 4.879494 7 N 5.882003 4.490666 6.304355 2.866406 1.348967 8 N 7.041877 4.505222 5.878249 4.817829 2.186528 9 N 9.337405 12.842048 15.725741 9.498184 11.256981 10 C 3.801157 2.865127 5.661284 1.406872 2.463219 11 C 2.835188 3.115737 6.351141 2.386928 3.818042 12 C 3.567162 2.876701 6.368861 2.406232 1.450558 13 C 4.988936 2.364112 4.129272 2.416494 2.825521 14 C 3.955450 4.140905 6.364453 2.814365 5.007295 15 C 1.745131 4.162731 7.820308 2.980827 4.308841 16 C 5.224614 1.351894 3.585152 3.725853 3.280676 17 C 6.218619 3.612252 3.610656 2.753996 3.631997 18 C 2.535424 6.261826 9.942162 4.323205 5.697915 19 C 6.536213 2.337121 2.342514 4.862463 4.315748 20 C 7.372948 4.107547 2.351998 4.143620 4.591181 21 C 5.817703 3.386234 5.771598 4.225097 1.341674 22 C 1.715681 6.012294 10.129252 5.045406 5.831108 23 C 7.480390 3.588574 1.339948 4.991842 4.850793 24 C 3.981731 7.643705 11.095854 5.128696 6.705397 25 C 7.005194 5.000210 6.175705 4.081480 2.086341 26 C 4.699851 8.733610 12.400961 6.496562 7.843227 27 C 4.972904 8.060343 11.022750 4.854243 6.804937 28 C 6.075120 10.009040 13.501924 7.426921 8.890590 29 C 6.290561 9.425551 12.242729 6.036540 7.986815 30 C 6.757217 10.318770 13.429327 7.228434 8.953656 31 C 8.190915 11.717902 14.693935 8.467650 10.217037 32 H 2.791173 2.388762 6.068141 3.304124 4.041457 33 H 3.262733 3.868991 7.410513 2.537823 2.079294 34 H 3.215149 2.281125 6.426752 3.349465 2.060598 35 H 4.399352 4.970997 6.905254 2.507517 5.190819 36 H 4.821743 3.956200 5.429728 3.116913 5.132066 37 H 3.896626 4.677341 7.062478 3.836072 5.915468 38 H 5.154261 4.539345 6.324676 0.973320 2.546892 39 H 6.417010 4.489347 4.494964 2.346660 3.907304 40 H 6.953753 2.579915 2.608257 5.832170 4.985002 41 H 8.325515 5.190446 2.589721 4.773196 5.421681 42 H 5.676353 2.963956 5.824126 4.871240 2.128868 43 H 2.452026 6.819569 11.089807 6.077266 6.628703 44 H 7.960918 6.000055 6.595994 4.685286 3.127072 45 H 4.425721 8.706262 12.639403 6.985484 8.067704 46 H 4.903404 7.436209 10.095522 3.928156 6.138031 47 H 6.776665 10.870923 14.498864 8.466307 9.801139 48 H 7.116671 9.903972 12.361281 6.206034 8.307423 6 7 8 9 10 6 N 0.000000 7 N 5.227732 0.000000 8 N 7.052785 2.254135 0.000000 9 N 7.604299 10.962660 13.058899 0.000000 10 C 3.213167 2.971625 4.412027 10.366905 0.000000 11 C 2.487562 4.470520 5.834378 10.034844 1.555567 12 C 3.593425 2.427150 3.601529 10.459144 1.547681 13 C 4.647748 3.296774 4.150022 11.789000 1.532012 14 C 2.989422 5.404433 6.895459 10.043274 2.546344 15 C 1.295819 4.945965 6.476521 8.858930 2.533834 16 C 5.514974 4.084754 4.241766 12.903395 2.562166 17 C 5.449931 3.622128 4.523854 12.149690 2.551124 18 C 1.380467 6.098580 7.854856 6.853586 4.404532 19 C 6.840119 4.975142 4.700604 14.192279 3.855098 20 C 6.786977 4.590860 4.957613 13.499161 3.842310 21 C 6.104588 2.198921 1.322380 12.524187 3.525805 22 C 2.315431 6.489728 7.946935 7.754451 4.758706 23 C 7.361070 5.160944 5.019813 14.435714 4.321340 24 C 2.459944 6.877909 8.796973 5.378676 5.526895 25 C 6.535108 1.322096 1.355342 12.117818 4.073898 26 C 3.739986 8.070183 9.902500 4.822612 6.814199 27 C 2.839417 6.711446 8.811158 4.823793 5.590495 28 C 4.877560 8.965237 10.886805 3.500447 7.920330 29 C 4.223842 7.760359 9.901556 3.500509 6.891554 30 C 5.069821 8.826002 10.885789 2.586720 7.952964 31 C 6.473582 9.987207 12.073348 1.148864 9.283258 32 H 3.328260 4.935063 5.913200 10.929847 2.140943 33 H 3.038818 2.719973 4.205160 9.491149 2.160118 34 H 3.998951 3.301856 3.914094 11.067443 2.199542 35 H 2.745856 5.338219 7.093265 9.249226 2.809203 36 H 4.029176 5.491905 6.785058 11.003707 2.767464 37 H 3.213159 6.410727 7.848289 10.064449 3.494138 38 H 3.796244 2.056920 4.153986 9.733425 1.936713 39 H 5.211579 3.578286 4.905287 11.434455 2.723660 40 H 7.583098 5.778672 5.182706 15.043310 4.715639 41 H 7.523180 5.205206 5.601681 13.897367 4.717852 42 H 6.404336 3.226363 2.154478 13.081627 3.914566 43 H 3.358183 7.319464 8.674305 7.718862 5.769197 44 H 7.268287 2.101861 2.150536 12.367310 4.912559 45 H 4.093553 8.455562 10.129410 5.627476 7.098215 46 H 2.465063 5.953438 8.113563 5.643975 4.808391 47 H 5.842944 9.919009 11.778469 3.480948 8.901056 48 H 4.858752 7.915503 10.119556 3.480518 7.227276 11 12 13 14 15 11 C 0.000000 12 C 2.543638 0.000000 13 C 2.521020 2.529541 0.000000 14 C 1.530801 3.902123 3.060170 0.000000 15 C 1.507410 2.889444 3.861088 2.489436 0.000000 16 C 3.167479 3.064683 1.393522 3.842171 4.493916 17 C 3.548231 3.659991 1.395460 3.583214 4.888113 18 C 3.670634 4.425772 5.879954 4.267949 2.216305 19 C 4.441406 4.372337 2.449578 4.855599 5.829194 20 C 4.722730 4.815380 2.436706 4.643243 6.144295 21 C 4.797576 2.528301 3.428790 6.002038 5.394079 22 C 3.914288 4.504467 6.161083 4.777415 2.434902 23 C 5.057119 5.073892 2.789328 5.163247 6.512696 24 C 4.938850 5.575405 7.019334 5.307562 3.584792 25 C 5.599250 3.473203 4.012304 6.516897 6.180008 26 C 6.159386 6.717386 8.316120 6.568173 4.720768 27 C 5.221215 5.832839 7.024769 5.352207 4.125245 28 C 7.353499 7.858676 9.421352 7.639718 5.971304 29 C 6.584339 7.115214 8.298935 6.618215 5.510912 30 C 7.535058 8.031440 9.413225 7.660524 6.300387 31 C 8.918529 9.370253 10.721765 8.971238 7.720294 32 H 1.095102 2.807174 2.642725 2.159788 2.117587 33 H 2.860137 1.092749 3.455251 4.189957 2.642757 34 H 2.720928 1.089965 2.895186 4.202830 3.033246 35 H 2.159713 4.170901 3.511717 1.090468 2.734795 36 H 2.170135 4.238917 2.690378 1.092350 3.443260 37 H 2.162524 4.697900 4.009676 1.092006 2.723552 38 H 3.226914 2.447642 2.689307 3.765690 3.747019 39 H 3.733900 3.915318 2.132984 3.576160 4.906859 40 H 5.159519 5.044164 3.425969 5.647469 6.479679 41 H 5.603911 5.734708 3.423571 5.339772 6.998686 42 H 4.940063 2.861504 3.746010 6.226945 5.528818 43 H 4.949251 5.362118 7.157856 5.826385 3.494537 44 H 6.459293 4.456252 4.800732 7.244888 7.037751 45 H 6.335910 6.883810 8.582369 6.866786 4.840761 46 H 4.574346 5.227336 6.173799 4.604635 3.723436 47 H 8.291692 8.765086 10.409101 8.610812 6.867095 48 H 7.055014 7.555761 8.550880 6.954987 6.148218 16 17 18 19 20 16 C 0.000000 17 C 2.373020 0.000000 18 C 6.634380 6.766771 0.000000 19 C 1.383841 2.789355 7.991597 0.000000 20 C 2.755788 1.392029 8.106140 2.427749 0.000000 21 C 3.399091 4.182308 6.871904 4.125582 4.801287 22 C 6.651778 7.245845 1.368335 8.007500 8.520368 23 C 2.362516 2.386257 8.617068 1.386714 1.385407 24 C 7.911107 7.744796 1.475074 9.258014 9.115735 25 C 4.535578 4.155861 7.384521 5.132449 4.788246 26 C 9.125647 9.105121 2.508380 10.487076 10.472269 27 C 8.099586 7.514873 2.483849 9.394792 8.886398 28 C 10.321567 10.099010 3.779084 11.674174 11.477312 29 C 9.423113 8.686044 3.763300 10.699826 10.044725 30 C 10.454473 9.911638 4.266889 11.770495 11.283736 31 C 11.808460 11.137064 5.704730 13.108887 12.497629 32 H 2.765742 3.845775 4.315401 3.985498 4.810603 33 H 4.123028 4.471015 3.661011 5.448998 5.722415 34 H 2.939697 4.207724 4.682341 4.227607 5.207333 35 H 4.553672 3.776874 4.065906 5.570481 4.936571 36 H 3.383119 2.956404 5.333282 4.158384 3.801961 37 H 4.574675 4.588605 4.289969 5.532061 5.539456 38 H 3.965506 2.856393 4.913141 5.016257 4.170509 39 H 3.354477 1.083654 6.545330 3.872970 2.148826 40 H 2.153500 3.871968 8.656481 1.082660 3.413088 41 H 3.838813 2.167476 8.868965 3.400070 1.083193 42 H 3.327566 4.686731 7.098436 3.988075 5.196277 43 H 7.567617 8.280909 2.213338 8.914897 9.543938 44 H 5.410973 4.676979 8.124711 5.880626 5.193038 45 H 9.248865 9.496976 2.735896 10.614054 10.839355 46 H 7.330683 6.549834 2.671919 8.580634 7.909959 47 H 11.257681 11.132424 4.655730 12.619410 12.509592 48 H 9.762815 8.770174 4.633406 10.983478 10.093525 21 22 23 24 25 21 C 0.000000 22 C 6.836956 0.000000 23 C 4.752759 8.825897 0.000000 24 C 7.939579 2.537305 9.767980 0.000000 25 C 2.090734 7.698744 5.220055 8.165876 0.000000 26 C 9.018959 3.023491 11.071766 1.401230 9.325335 27 C 8.113015 3.767435 9.712802 1.400749 7.993416 28 C 10.098068 4.405575 12.173937 2.421837 10.202318 29 C 9.295751 4.949005 10.947263 2.421713 8.996909 30 C 10.222598 5.204605 12.117219 2.791957 10.052526 31 C 11.486750 6.618393 13.393874 4.229813 11.173502 32 H 4.769117 4.231784 4.838322 5.696779 5.925670 33 H 3.246707 3.814738 6.102198 4.696630 3.887750 34 H 2.642845 4.444421 5.185952 5.975598 4.133797 35 H 6.320257 4.866518 5.697767 4.854833 6.511894 36 H 5.982254 5.799252 4.303620 6.370009 6.461180 37 H 6.874443 4.680938 5.930436 5.327060 7.536841 38 H 3.771131 5.615665 5.061881 5.619243 3.253426 39 H 4.677372 7.214739 3.372753 7.352016 4.239845 40 H 4.577855 8.524395 2.162969 9.986870 5.830825 41 H 5.637831 9.387901 2.141143 9.779888 5.302354 42 H 1.081180 6.863248 4.872809 8.280368 3.151603 43 H 7.556774 1.079869 9.796745 2.942246 8.483942 44 H 3.134956 8.547495 5.755472 8.777396 1.080458 45 H 9.158150 2.727321 11.317370 2.161842 9.685737 46 H 7.472223 4.030799 8.801403 2.146217 7.238756 47 H 10.970020 5.069736 13.168884 3.406361 11.135619 48 H 9.630268 5.891443 11.098862 3.406496 9.108404 26 27 28 29 30 26 C 0.000000 27 C 2.416383 0.000000 28 C 1.385703 2.791289 0.000000 29 C 2.790459 1.386786 2.428136 0.000000 30 C 2.407535 2.408028 1.400189 1.399130 0.000000 31 C 3.721583 3.722640 2.455532 2.455413 1.437856 32 H 6.806717 6.149080 8.075882 7.527834 8.390131 33 H 5.791910 4.983530 6.893826 6.228443 7.080868 34 H 7.003830 6.447509 8.237920 7.769664 8.574692 35 H 6.178633 4.645878 7.116401 5.828397 6.965519 36 H 7.649426 6.335908 8.704032 7.569830 8.668476 37 H 6.463104 5.520577 7.553172 6.759925 7.681603 38 H 6.954719 5.268713 7.818440 6.358980 7.558559 39 H 8.742178 6.943045 9.628043 8.022186 9.307663 40 H 11.157852 10.230340 12.393401 11.562300 12.577978 41 H 11.161023 9.419795 12.092142 10.498860 11.790673 42 H 9.291052 8.613911 10.449813 9.851533 10.703742 43 H 2.916549 4.305689 4.248137 5.304299 5.279205 44 H 9.943003 8.461698 10.719149 9.356437 10.450121 45 H 1.084571 3.403869 2.133993 3.874898 3.386246 46 H 3.394066 1.083573 3.874775 2.149046 3.394945 47 H 2.149417 3.875371 1.084118 3.408716 2.156507 48 H 3.874643 2.150647 3.408615 1.084214 2.155055 31 32 33 34 35 31 C 0.000000 32 H 9.798879 0.000000 33 H 8.407519 3.329995 0.000000 34 H 9.954251 2.561436 1.782916 0.000000 35 H 8.212977 3.061663 4.268062 4.697668 0.000000 36 H 9.951373 2.504410 4.747240 4.520805 1.777561 37 H 8.992476 2.488693 4.910414 4.831250 1.774796 38 H 8.739717 4.038536 2.564672 3.504868 3.449661 39 H 10.464340 4.299559 4.512912 4.667721 3.446034 40 H 13.942920 4.520347 6.127228 4.694150 6.456545 41 H 12.940268 5.784978 6.577100 6.214809 5.488311 42 H 12.014638 4.675775 3.638747 2.535241 6.704283 43 H 6.621471 5.168329 4.629233 5.206612 5.929066 44 H 11.483149 6.866402 4.777065 5.185570 7.126852 45 H 4.587348 6.828893 5.991213 7.004446 6.638397 46 H 4.601540 5.586450 4.485174 5.949768 3.798930 47 H 2.673672 8.952481 7.786180 9.076765 8.133270 48 H 2.673002 8.063000 6.718451 8.312303 6.053015 36 37 38 39 40 36 H 0.000000 37 H 1.774343 0.000000 38 H 3.961916 4.800771 0.000000 39 H 3.091096 4.630901 2.394004 0.000000 40 H 4.978417 6.201101 5.991668 4.955561 0.000000 41 H 4.458868 6.229199 4.730111 2.502820 4.297150 42 H 6.200714 6.988767 4.581366 5.339880 4.202966 43 H 6.844006 5.658481 6.593361 8.269524 9.365782 44 H 7.148729 8.298717 3.771279 4.602709 6.607557 45 H 7.954089 6.669228 7.472269 9.246223 11.197004 46 H 5.513950 4.923663 4.352807 5.921522 9.467654 47 H 9.686771 8.462009 8.851068 10.687552 13.301608 48 H 7.820830 7.178328 6.455600 8.001124 11.902488 41 42 43 44 45 41 H 0.000000 42 H 6.119090 0.000000 43 H 10.430269 7.515293 0.000000 44 H 5.507703 4.167853 9.335678 0.000000 45 H 11.599962 9.308991 2.265584 10.382435 0.000000 46 H 8.397523 8.038979 4.774840 7.676227 4.294846 47 H 13.145490 11.275581 4.704270 11.662511 2.461744 48 H 10.442779 10.275661 6.324620 9.354359 4.959046 46 47 48 46 H 0.000000 47 H 4.958875 0.000000 48 H 2.485615 4.301075 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2895099 0.0617123 0.0598545 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3108.0209950431 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : TetraHydroFuran, Eps= 7.425700 Eps(inf)= 1.974025 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-44069.chk" B after Tr= -0.000433 -0.000127 0.000235 Rot= 1.000000 -0.000000 0.000013 0.000008 Ang= -0.00 deg. ExpMin= 1.17D-01 ExpMax= 2.19D+04 ExpMxC= 3.30D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 1009 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 1009 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 41136627. Iteration 1 A*A^-1 deviation from unit magnitude is 3.11D-15 for 1651. Iteration 1 A*A^-1 deviation from orthogonality is 2.66D-15 for 3487 806. Iteration 1 A^-1*A deviation from unit magnitude is 3.11D-15 for 3192. Iteration 1 A^-1*A deviation from orthogonality is 1.78D-15 for 2302 1080. Error on total polarization charges = 0.00945 SCF Done: E(RM062X) = -1794.87981190 A.U. after 10 cycles NFock= 10 Conv=0.79D-08 -V/T= 2.0070 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000025359 0.000100163 0.000043521 2 9 0.000006529 0.000019631 -0.000002158 3 9 -0.000002172 0.000007834 0.000010693 4 8 0.000057537 -0.000023398 0.000028059 5 7 0.000324386 0.000182679 0.000077254 6 7 -0.000019608 0.000079513 -0.000032037 7 7 -0.000087058 -0.000031307 0.000030378 8 7 0.000113457 0.000087296 0.000120164 9 7 0.020425189 0.005798639 -0.009578342 10 6 -0.000168230 0.000069723 -0.000052705 11 6 0.000038339 0.000022231 -0.000047205 12 6 -0.000213815 -0.000178491 0.000120076 13 6 0.000009615 0.000000898 0.000017301 14 6 0.000027564 0.000078345 -0.000020037 15 6 -0.000002832 -0.000157305 0.000008992 16 6 0.000009388 -0.000049845 -0.000010569 17 6 0.000002324 0.000034216 0.000007140 18 6 0.000029039 -0.000081946 0.000046673 19 6 0.000019391 0.000002860 0.000014849 20 6 0.000002365 0.000026383 -0.000002757 21 6 -0.000242587 -0.000156956 -0.000167602 22 6 0.000008857 -0.000038668 -0.000051483 23 6 -0.000005025 -0.000026834 -0.000004624 24 6 0.000048967 0.000021635 -0.000031907 25 6 -0.000040851 -0.000029179 -0.000124608 26 6 -0.000100547 -0.000015560 0.000010727 27 6 -0.000042861 -0.000077075 0.000041715 28 6 0.000019213 0.000062454 -0.000241718 29 6 0.000192961 0.000021324 0.000145108 30 6 -0.000511023 -0.000102125 0.000256085 31 6 -0.019983715 -0.005707551 0.009352349 32 1 0.000003625 0.000002890 0.000000109 33 1 0.000003409 0.000016039 -0.000063421 34 1 0.000081100 0.000015677 0.000035327 35 1 0.000005251 0.000000229 0.000002133 36 1 -0.000006567 -0.000026478 0.000016552 37 1 0.000004776 -0.000007262 -0.000004484 38 1 0.000005172 0.000000796 0.000000926 39 1 -0.000002243 -0.000028726 -0.000010711 40 1 -0.000017723 0.000007490 -0.000017322 41 1 0.000004517 -0.000008789 -0.000000988 42 1 0.000063399 0.000024558 0.000043689 43 1 -0.000017750 -0.000003126 0.000004893 44 1 0.000005455 0.000008791 0.000016408 45 1 -0.000015611 0.000019696 0.000002816 46 1 -0.000014856 0.000021603 0.000013313 47 1 0.000004064 -0.000000342 -0.000006207 48 1 0.000004547 0.000017369 0.000003635 ------------------------------------------------------------------- Cartesian Forces: Max 0.020425189 RMS 0.002716953 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.023292165 RMS 0.001445239 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 -- RFO/linear search Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 67 68 69 70 71 72 73 74 75 76 63 ITU= 0 0 0 0 0 0 0 0 -1 0 0 0 -1 0 0 -1 0 -1 -1 0 ITU= 0 -1 0 -1 0 0 -1 -1 0 -1 0 0 -1 -1 0 0 -1 0 -1 -1 ITU= 0 0 -1 0 0 -1 -1 -1 0 -1 0 0 -1 -1 0 -1 -1 0 0 0 ITU= 0 0 -1 0 0 0 0 0 -1 1 1 0 1 0 0 0 Use linear search instead of GDIIS. Skip linear search -- no minimum in search direction. Steepest descent instead of Quadratic search. Steepest descent step scaled to max of 0.05000. Iteration 1 RMS(Cart)= 0.00314567 RMS(Int)= 0.00000060 Iteration 2 RMS(Cart)= 0.00000107 RMS(Int)= 0.00000000 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29782 0.00001 0.00000 0.00001 0.00001 3.29783 R2 3.24217 -0.00000 0.00000 -0.00000 -0.00000 3.24216 R3 2.55471 -0.00000 0.00000 -0.00001 -0.00001 2.55470 R4 2.53214 -0.00000 0.00000 -0.00000 -0.00000 2.53213 R5 2.65860 0.00000 0.00000 0.00001 0.00001 2.65861 R6 1.83931 -0.00000 0.00000 -0.00000 -0.00000 1.83930 R7 2.54918 -0.00001 0.00000 -0.00002 -0.00002 2.54915 R8 2.74116 0.00000 0.00000 0.00001 0.00001 2.74116 R9 2.53540 0.00003 0.00000 0.00006 0.00006 2.53546 R10 2.44874 0.00004 0.00000 0.00008 0.00008 2.44883 R11 2.60871 0.00004 0.00000 0.00009 0.00009 2.60879 R12 2.49840 -0.00001 0.00000 -0.00001 -0.00001 2.49839 R13 2.49894 0.00000 0.00000 0.00000 0.00000 2.49894 R14 2.56123 0.00003 0.00000 0.00006 0.00006 2.56128 R15 2.17104 0.02329 0.00000 0.05000 0.05000 2.22104 R16 2.93960 -0.00000 0.00000 -0.00000 -0.00000 2.93959 R17 2.92469 0.00001 0.00000 0.00002 0.00002 2.92472 R18 2.89508 -0.00002 0.00000 -0.00005 -0.00005 2.89503 R19 2.89280 -0.00003 0.00000 -0.00006 -0.00006 2.89274 R20 2.84859 -0.00000 0.00000 -0.00001 -0.00001 2.84858 R21 2.06944 -0.00000 0.00000 -0.00000 -0.00000 2.06944 R22 2.06500 0.00000 0.00000 0.00001 0.00001 2.06500 R23 2.05973 -0.00000 0.00000 -0.00000 -0.00000 2.05973 R24 2.63337 -0.00001 0.00000 -0.00002 -0.00002 2.63335 R25 2.63704 0.00001 0.00000 0.00001 0.00001 2.63705 R26 2.06069 -0.00000 0.00000 -0.00000 -0.00000 2.06069 R27 2.06424 0.00000 0.00000 0.00000 0.00000 2.06425 R28 2.06359 0.00001 0.00000 0.00002 0.00002 2.06361 R29 2.61508 0.00000 0.00000 0.00000 0.00000 2.61508 R30 2.63055 -0.00000 0.00000 -0.00001 -0.00001 2.63055 R31 2.04781 -0.00000 0.00000 -0.00000 -0.00000 2.04781 R32 2.58578 -0.00001 0.00000 -0.00003 -0.00003 2.58575 R33 2.78749 0.00004 0.00000 0.00009 0.00009 2.78758 R34 2.62051 -0.00000 0.00000 -0.00001 -0.00001 2.62050 R35 2.04593 -0.00000 0.00000 -0.00001 -0.00001 2.04592 R36 2.61804 0.00001 0.00000 0.00001 0.00001 2.61805 R37 2.04694 -0.00000 0.00000 -0.00000 -0.00000 2.04694 R38 2.04313 0.00000 0.00000 0.00000 0.00000 2.04313 R39 2.04066 -0.00001 0.00000 -0.00001 -0.00001 2.04064 R40 2.64794 -0.00007 0.00000 -0.00016 -0.00016 2.64778 R41 2.64703 -0.00006 0.00000 -0.00013 -0.00013 2.64690 R42 2.04177 -0.00000 0.00000 -0.00001 -0.00001 2.04176 R43 2.61860 0.00009 0.00000 0.00020 0.00020 2.61880 R44 2.04954 -0.00000 0.00000 -0.00000 -0.00000 2.04954 R45 2.62065 0.00008 0.00000 0.00018 0.00018 2.62083 R46 2.04766 0.00001 0.00000 0.00001 0.00001 2.04767 R47 2.64597 -0.00018 0.00000 -0.00038 -0.00038 2.64560 R48 2.04869 0.00000 0.00000 0.00000 0.00000 2.04869 R49 2.64397 -0.00017 0.00000 -0.00037 -0.00037 2.64360 R50 2.04887 0.00000 0.00000 0.00000 0.00000 2.04887 R51 2.71715 0.00050 0.00000 0.00108 0.00108 2.71823 A1 1.56073 -0.00001 0.00000 -0.00002 -0.00002 1.56071 A2 1.87649 0.00001 0.00000 0.00002 0.00002 1.87651 A3 2.09749 0.00002 0.00000 0.00004 0.00004 2.09753 A4 1.91323 -0.00003 0.00000 -0.00006 -0.00006 1.91317 A5 2.26429 0.00000 0.00000 0.00001 0.00001 2.26430 A6 1.95084 -0.00001 0.00000 -0.00003 -0.00003 1.95081 A7 1.79274 0.00005 0.00000 0.00010 0.00010 1.79284 A8 1.79173 0.00002 0.00000 0.00004 0.00004 1.79177 A9 1.87196 -0.00004 0.00000 -0.00009 -0.00009 1.87187 A10 1.90182 -0.00003 0.00000 -0.00006 -0.00006 1.90176 A11 1.92945 0.00002 0.00000 0.00004 0.00004 1.92949 A12 1.92166 -0.00003 0.00000 -0.00005 -0.00005 1.92161 A13 1.91062 0.00001 0.00000 0.00002 0.00002 1.91064 A14 1.92757 0.00006 0.00000 0.00013 0.00013 1.92769 A15 1.94046 -0.00001 0.00000 -0.00003 -0.00003 1.94044 A16 1.94821 0.00001 0.00000 0.00001 0.00001 1.94822 A17 1.85784 0.00001 0.00000 0.00002 0.00002 1.85786 A18 1.92060 -0.00000 0.00000 -0.00000 -0.00000 1.92060 A19 1.91206 0.00002 0.00000 0.00004 0.00004 1.91209 A20 1.88254 -0.00002 0.00000 -0.00003 -0.00003 1.88251 A21 1.92754 0.00002 0.00000 0.00003 0.00003 1.92757 A22 1.90012 -0.00004 0.00000 -0.00009 -0.00009 1.90003 A23 1.87724 0.00003 0.00000 0.00007 0.00007 1.87731 A24 1.89475 -0.00008 0.00000 -0.00016 -0.00016 1.89459 A25 1.95182 0.00007 0.00000 0.00015 0.00015 1.95197 A26 1.91180 -0.00000 0.00000 -0.00001 -0.00001 1.91180 A27 2.13292 -0.00000 0.00000 -0.00001 -0.00001 2.13291 A28 2.11504 -0.00000 0.00000 -0.00001 -0.00001 2.11504 A29 2.03522 0.00001 0.00000 0.00001 0.00001 2.03523 A30 1.91668 0.00000 0.00000 0.00000 0.00000 1.91669 A31 1.92913 0.00000 0.00000 0.00001 0.00001 1.92913 A32 1.91897 -0.00000 0.00000 -0.00000 -0.00000 1.91897 A33 1.90319 0.00001 0.00000 0.00002 0.00002 1.90321 A34 1.89927 -0.00000 0.00000 -0.00001 -0.00001 1.89926 A35 1.89616 -0.00001 0.00000 -0.00002 -0.00002 1.89613 A36 1.98860 0.00001 0.00000 0.00001 0.00001 1.98862 A37 2.11424 -0.00002 0.00000 -0.00004 -0.00004 2.11420 A38 2.18034 0.00001 0.00000 0.00003 0.00003 2.18036 A39 2.07477 -0.00001 0.00000 -0.00003 -0.00003 2.07475 A40 2.04830 0.00002 0.00000 0.00004 0.00004 2.04833 A41 2.16009 -0.00000 0.00000 -0.00001 -0.00001 2.16008 A42 2.12740 -0.00000 0.00000 -0.00000 -0.00000 2.12739 A43 2.06254 0.00001 0.00000 0.00002 0.00002 2.06256 A44 2.09322 -0.00001 0.00000 -0.00002 -0.00002 2.09320 A45 2.00321 -0.00001 0.00000 -0.00003 -0.00003 2.00318 A46 2.07564 0.00002 0.00000 0.00003 0.00003 2.07567 A47 2.20432 -0.00000 0.00000 -0.00000 -0.00000 2.20432 A48 2.04235 0.00000 0.00000 0.00001 0.00001 2.04236 A49 2.11462 0.00002 0.00000 0.00005 0.00005 2.11467 A50 2.12621 -0.00003 0.00000 -0.00006 -0.00006 2.12616 A51 2.06724 -0.00000 0.00000 -0.00001 -0.00001 2.06723 A52 2.12494 -0.00000 0.00000 -0.00000 -0.00000 2.12494 A53 2.09100 0.00000 0.00000 0.00001 0.00001 2.09101 A54 1.92542 0.00000 0.00000 0.00000 0.00000 1.92542 A55 2.13976 -0.00003 0.00000 -0.00007 -0.00007 2.13970 A56 2.21800 0.00003 0.00000 0.00006 0.00006 2.21806 A57 1.92136 0.00003 0.00000 0.00007 0.00007 1.92142 A58 2.11006 -0.00003 0.00000 -0.00007 -0.00007 2.10999 A59 2.25174 0.00000 0.00000 0.00001 0.00001 2.25175 A60 2.06690 -0.00001 0.00000 -0.00002 -0.00002 2.06687 A61 2.08222 0.00001 0.00000 0.00002 0.00002 2.08224 A62 2.13407 0.00000 0.00000 0.00000 0.00000 2.13407 A63 2.11852 0.00002 0.00000 0.00004 0.00004 2.11856 A64 2.08474 0.00003 0.00000 0.00007 0.00007 2.08482 A65 2.07992 -0.00005 0.00000 -0.00011 -0.00011 2.07981 A66 2.00149 -0.00004 0.00000 -0.00008 -0.00008 2.00141 A67 2.12458 0.00002 0.00000 0.00005 0.00005 2.12463 A68 2.15710 0.00002 0.00000 0.00004 0.00004 2.15714 A69 2.10633 -0.00001 0.00000 -0.00001 -0.00001 2.10631 A70 2.09976 -0.00001 0.00000 -0.00002 -0.00002 2.09973 A71 2.07703 0.00002 0.00000 0.00004 0.00004 2.07706 A72 2.10539 -0.00001 0.00000 -0.00002 -0.00002 2.10538 A73 2.07631 -0.00001 0.00000 -0.00002 -0.00002 2.07629 A74 2.10148 0.00002 0.00000 0.00003 0.00003 2.10152 A75 2.08705 0.00005 0.00000 0.00011 0.00011 2.08716 A76 2.10296 -0.00002 0.00000 -0.00004 -0.00004 2.10292 A77 2.09315 -0.00003 0.00000 -0.00007 -0.00007 2.09308 A78 2.08773 0.00005 0.00000 0.00011 0.00011 2.08785 A79 2.10326 -0.00002 0.00000 -0.00004 -0.00004 2.10321 A80 2.09220 -0.00003 0.00000 -0.00007 -0.00007 2.09212 A81 2.09992 -0.00004 0.00000 -0.00009 -0.00009 2.09983 A82 2.09107 0.00001 0.00000 0.00003 0.00003 2.09111 A83 2.09219 0.00002 0.00000 0.00005 0.00005 2.09224 A84 3.14175 -0.00003 0.00000 -0.00006 -0.00006 3.14169 A85 3.14309 -0.00010 0.00000 -0.00021 -0.00021 3.14288 D1 0.00739 -0.00005 0.00000 -0.00011 -0.00011 0.00728 D2 -3.13765 -0.00001 0.00000 -0.00001 -0.00001 -3.13766 D3 -0.00718 0.00005 0.00000 0.00010 0.00010 -0.00708 D4 3.12742 -0.00001 0.00000 -0.00001 -0.00001 3.12741 D5 -2.89397 0.00002 0.00000 0.00005 0.00005 -2.89391 D6 -0.81415 -0.00004 0.00000 -0.00009 -0.00009 -0.81425 D7 1.30727 0.00003 0.00000 0.00005 0.00005 1.30733 D8 3.03077 -0.00000 0.00000 -0.00001 -0.00001 3.03076 D9 0.01330 0.00003 0.00000 0.00007 0.00007 0.01338 D10 -1.02464 0.00012 0.00000 0.00025 0.00025 -1.02439 D11 1.05408 0.00001 0.00000 0.00002 0.00002 1.05410 D12 3.12421 -0.00000 0.00000 -0.00000 -0.00000 3.12421 D13 1.96471 0.00007 0.00000 0.00014 0.00014 1.96485 D14 -2.23975 -0.00004 0.00000 -0.00009 -0.00009 -2.23984 D15 -0.16962 -0.00005 0.00000 -0.00011 -0.00011 -0.16973 D16 -0.01838 -0.00009 0.00000 -0.00019 -0.00019 -0.01857 D17 3.12674 0.00003 0.00000 0.00006 0.00006 3.12680 D18 -3.02034 -0.00004 0.00000 -0.00009 -0.00009 -3.02044 D19 0.12478 0.00007 0.00000 0.00015 0.00015 0.12493 D20 -0.00532 0.00004 0.00000 0.00008 0.00008 -0.00524 D21 3.13986 -0.00001 0.00000 -0.00002 -0.00002 3.13985 D22 -0.00046 0.00000 0.00000 0.00000 0.00000 -0.00046 D23 -3.13714 0.00004 0.00000 0.00008 0.00008 -3.13705 D24 -0.00431 0.00003 0.00000 0.00006 0.00006 -0.00425 D25 3.13278 -0.00004 0.00000 -0.00008 -0.00008 3.13270 D26 0.01452 0.00010 0.00000 0.00021 0.00021 0.01473 D27 -3.13080 -0.00003 0.00000 -0.00006 -0.00006 -3.13085 D28 -0.00624 -0.00008 0.00000 -0.00017 -0.00017 -0.00641 D29 3.13995 -0.00001 0.00000 -0.00003 -0.00003 3.13993 D30 -0.92692 0.00000 0.00000 0.00001 0.00001 -0.92691 D31 1.22501 -0.00001 0.00000 -0.00001 -0.00001 1.22500 D32 -3.00822 -0.00002 0.00000 -0.00003 -0.00003 -3.00825 D33 -2.99392 0.00007 0.00000 0.00015 0.00015 -2.99377 D34 -0.84200 0.00006 0.00000 0.00014 0.00014 -0.84186 D35 1.20796 0.00005 0.00000 0.00011 0.00011 1.20807 D36 1.16708 0.00001 0.00000 0.00002 0.00002 1.16710 D37 -2.96418 -0.00000 0.00000 -0.00000 -0.00000 -2.96418 D38 -0.91422 -0.00001 0.00000 -0.00002 -0.00002 -0.91424 D39 1.29102 -0.00003 0.00000 -0.00006 -0.00006 1.29096 D40 -0.79096 0.00006 0.00000 0.00013 0.00013 -0.79083 D41 -2.90225 0.00007 0.00000 0.00015 0.00015 -2.90210 D42 -2.94360 -0.00011 0.00000 -0.00023 -0.00023 -2.94383 D43 1.25760 -0.00002 0.00000 -0.00004 -0.00004 1.25756 D44 -0.85369 -0.00001 0.00000 -0.00002 -0.00002 -0.85370 D45 -0.83155 -0.00007 0.00000 -0.00015 -0.00015 -0.83170 D46 -2.91353 0.00002 0.00000 0.00003 0.00003 -2.91349 D47 1.25837 0.00003 0.00000 0.00006 0.00006 1.25843 D48 -3.04258 -0.00001 0.00000 -0.00002 -0.00002 -3.04259 D49 0.09990 -0.00000 0.00000 -0.00000 -0.00000 0.09990 D50 1.18219 0.00002 0.00000 0.00005 0.00005 1.18224 D51 -1.95852 0.00003 0.00000 0.00007 0.00007 -1.95845 D52 -0.93643 0.00001 0.00000 0.00002 0.00002 -0.93641 D53 2.20605 0.00002 0.00000 0.00004 0.00004 2.20609 D54 1.10794 -0.00000 0.00000 -0.00001 -0.00001 1.10793 D55 -0.99262 -0.00002 0.00000 -0.00005 -0.00005 -0.99267 D56 -3.08592 -0.00001 0.00000 -0.00002 -0.00002 -3.08594 D57 -1.05971 -0.00000 0.00000 -0.00000 -0.00000 -1.05971 D58 3.12291 -0.00002 0.00000 -0.00004 -0.00004 3.12287 D59 1.02961 -0.00001 0.00000 -0.00001 -0.00001 1.02960 D60 -3.12664 0.00001 0.00000 0.00002 0.00002 -3.12663 D61 1.05598 -0.00001 0.00000 -0.00002 -0.00002 1.05596 D62 -1.03732 0.00000 0.00000 0.00001 0.00001 -1.03731 D63 1.85900 -0.00001 0.00000 -0.00003 -0.00003 1.85897 D64 -1.28643 0.00003 0.00000 0.00007 0.00007 -1.28636 D65 -2.26102 -0.00003 0.00000 -0.00006 -0.00006 -2.26108 D66 0.87673 0.00002 0.00000 0.00004 0.00004 0.87678 D67 -0.17602 -0.00002 0.00000 -0.00004 -0.00004 -0.17605 D68 2.96174 0.00003 0.00000 0.00007 0.00007 2.96181 D69 0.00736 0.00002 0.00000 0.00004 0.00004 0.00739 D70 3.14052 0.00000 0.00000 0.00000 0.00000 3.14052 D71 -3.13509 0.00001 0.00000 0.00002 0.00002 -3.13506 D72 -0.00192 -0.00001 0.00000 -0.00002 -0.00002 -0.00194 D73 3.14054 -0.00001 0.00000 -0.00001 -0.00001 3.14053 D74 0.00742 0.00001 0.00000 0.00003 0.00003 0.00745 D75 -0.00021 0.00000 0.00000 0.00000 0.00000 -0.00021 D76 -3.13333 0.00002 0.00000 0.00004 0.00004 -3.13329 D77 3.13586 -0.00001 0.00000 -0.00002 -0.00002 3.13584 D78 -0.00400 -0.00001 0.00000 -0.00001 -0.00001 -0.00401 D79 0.00258 0.00001 0.00000 0.00002 0.00002 0.00260 D80 -3.13728 0.00001 0.00000 0.00003 0.00003 -3.13726 D81 0.00152 0.00000 0.00000 0.00000 0.00000 0.00152 D82 -3.14015 0.00001 0.00000 0.00002 0.00002 -3.14013 D83 3.13450 -0.00002 0.00000 -0.00004 -0.00004 3.13446 D84 -0.00717 -0.00001 0.00000 -0.00002 -0.00002 -0.00719 D85 0.00596 -0.00004 0.00000 -0.00008 -0.00008 0.00589 D86 -3.12791 0.00002 0.00000 0.00005 0.00005 -3.12787 D87 -3.14097 -0.00008 0.00000 -0.00017 -0.00017 -3.14113 D88 0.00834 -0.00002 0.00000 -0.00004 -0.00004 0.00830 D89 -2.96472 -0.00002 0.00000 -0.00005 -0.00005 -2.96477 D90 0.17562 0.00001 0.00000 0.00001 0.00001 0.17564 D91 0.18241 0.00002 0.00000 0.00004 0.00004 0.18245 D92 -2.96043 0.00005 0.00000 0.00010 0.00010 -2.96033 D93 3.14088 0.00000 0.00000 0.00000 0.00000 3.14088 D94 -0.00114 -0.00001 0.00000 -0.00001 -0.00001 -0.00115 D95 -0.00246 -0.00000 0.00000 -0.00000 -0.00000 -0.00246 D96 3.13871 -0.00001 0.00000 -0.00002 -0.00002 3.13869 D97 3.14034 -0.00001 0.00000 -0.00001 -0.00001 3.14033 D98 -0.00082 0.00000 0.00000 0.00000 0.00000 -0.00082 D99 -0.00117 -0.00001 0.00000 -0.00003 -0.00003 -0.00120 D100 3.14085 -0.00001 0.00000 -0.00002 -0.00002 3.14083 D101 -3.13474 0.00002 0.00000 0.00004 0.00004 -3.13470 D102 0.02008 0.00001 0.00000 0.00002 0.00002 0.02010 D103 0.00809 -0.00001 0.00000 -0.00002 -0.00002 0.00808 D104 -3.12027 -0.00002 0.00000 -0.00004 -0.00004 -3.12030 D105 3.13702 -0.00004 0.00000 -0.00008 -0.00008 3.13694 D106 -0.00319 -0.00000 0.00000 -0.00001 -0.00001 -0.00320 D107 -0.00579 -0.00001 0.00000 -0.00002 -0.00002 -0.00582 D108 3.13718 0.00002 0.00000 0.00005 0.00005 3.13723 D109 -0.00485 0.00002 0.00000 0.00003 0.00003 -0.00481 D110 -3.13957 0.00000 0.00000 0.00000 0.00000 -3.13957 D111 3.12368 0.00003 0.00000 0.00005 0.00005 3.12374 D112 -0.01104 0.00001 0.00000 0.00002 0.00002 -0.01101 D113 0.00030 0.00002 0.00000 0.00004 0.00004 0.00034 D114 -3.13987 0.00002 0.00000 0.00005 0.00005 -3.13982 D115 3.14049 -0.00001 0.00000 -0.00003 -0.00003 3.14046 D116 0.00032 -0.00001 0.00000 -0.00003 -0.00003 0.00030 D117 -0.00076 -0.00001 0.00000 -0.00001 -0.00001 -0.00078 D118 -3.13888 -0.00001 0.00000 -0.00003 -0.00003 -3.13891 D119 3.13400 0.00001 0.00000 0.00002 0.00002 3.13402 D120 -0.00412 0.00000 0.00000 0.00000 0.00000 -0.00412 D121 0.00303 -0.00001 0.00000 -0.00003 -0.00003 0.00300 D122 3.14114 -0.00000 0.00000 -0.00001 -0.00001 3.14113 D123 -3.13999 -0.00001 0.00000 -0.00003 -0.00003 -3.14001 D124 -0.00187 -0.00000 0.00000 -0.00001 -0.00001 -0.00188 Item Value Threshold Converged? Maximum Force 0.023292 0.000002 NO RMS Force 0.001445 0.000001 NO Maximum Displacement 0.044183 0.000006 NO RMS Displacement 0.003146 0.000004 NO Predicted change in Energy=-7.407327D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.756222 -1.546057 2.614719 2 9 0 -3.557226 -0.928894 1.738943 3 9 0 -6.936608 -0.989037 -1.496691 4 8 0 -0.783671 0.311587 -1.218925 5 7 0 -2.209029 2.003204 0.789335 6 7 0 1.569510 -1.034606 0.240480 7 7 0 -1.996936 2.746496 -0.316202 8 7 0 -3.837154 3.462623 0.770856 9 7 0 8.713721 0.767484 -1.746480 10 6 0 -1.506716 -0.177501 -0.115613 11 6 0 -0.866549 -1.535994 0.289929 12 6 0 -1.390919 0.834071 1.050006 13 6 0 -2.975978 -0.396861 -0.489951 14 6 0 -0.778672 -2.485358 -0.907671 15 6 0 0.498693 -1.346554 0.900255 16 6 0 -3.934949 -0.766602 0.451079 17 6 0 -3.418964 -0.234666 -1.803261 18 6 0 2.668654 -0.928155 1.068952 19 6 0 -5.269743 -0.971884 0.149073 20 6 0 -4.750052 -0.431354 -2.159982 21 6 0 -3.314438 2.433582 1.416251 22 6 0 2.414665 -1.167176 2.392077 23 6 0 -5.650729 -0.796660 -1.172711 24 6 0 3.973811 -0.572544 0.480652 25 6 0 -2.997238 3.610315 -0.282595 26 6 0 5.156975 -0.653756 1.226802 27 6 0 4.035196 -0.145719 -0.851996 28 6 0 6.374364 -0.308289 0.661926 29 6 0 5.248508 0.199901 -1.428071 30 6 0 6.421506 0.120619 -0.669910 31 6 0 7.682927 0.477230 -1.262123 32 1 0 -1.519041 -1.970194 1.054760 33 1 0 -0.347185 1.145608 1.137590 34 1 0 -1.723446 0.403958 1.994700 35 1 0 -0.117661 -2.064015 -1.665731 36 1 0 -1.767254 -2.643296 -1.344699 37 1 0 -0.379484 -3.450675 -0.589379 38 1 0 -1.022902 1.247985 -1.334145 39 1 0 -2.692739 0.045012 -2.557370 40 1 0 -5.980378 -1.254924 0.915253 41 1 0 -5.091180 -0.306119 -3.180400 42 1 0 -3.686318 1.974898 2.321935 43 1 0 3.093734 -1.135866 3.231116 44 1 0 -3.117511 4.370290 -1.041118 45 1 0 5.133429 -1.000752 2.254093 46 1 0 3.118725 -0.088037 -1.427233 47 1 0 7.288143 -0.374103 1.241573 48 1 0 5.293487 0.531600 -2.459320 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.444515 0.000000 3 F 8.740343 4.679013 0.000000 4 O 4.529783 4.240328 6.295031 0.000000 5 N 4.972122 3.364014 6.043958 2.987695 0.000000 6 N 2.561256 5.342283 8.681814 3.078889 4.879230 7 N 5.881852 4.490726 6.304611 2.866304 1.348954 8 N 7.041719 4.505660 5.879257 4.817885 2.186558 9 N 9.364524 12.868644 15.750573 9.522952 11.281127 10 C 3.801125 2.865059 5.661245 1.406875 2.463260 11 C 2.835161 3.115759 6.351125 2.386852 3.818060 12 C 3.567008 2.876729 6.368992 2.406197 1.450561 13 C 4.988882 2.364080 4.129260 2.416509 2.825791 14 C 3.955429 4.140955 6.364440 2.814215 5.007289 15 C 1.745138 4.162730 7.820286 2.980741 4.308706 16 C 5.224555 1.351891 3.585141 3.725850 3.281013 17 C 6.218559 3.612240 3.610662 2.754017 3.632294 18 C 2.535467 6.261827 9.942197 4.323180 5.697617 19 C 6.536156 2.337146 2.342493 4.862464 4.316139 20 C 7.372882 4.107554 2.352019 4.143637 4.591551 21 C 5.817571 3.386639 5.772319 4.225139 1.341707 22 C 1.715679 6.012225 10.129193 5.045337 5.830835 23 C 7.480324 3.588589 1.339947 4.991854 4.851202 24 C 3.981814 7.643742 11.095972 5.128731 6.705018 25 C 7.005075 5.000462 6.176302 4.081446 2.086412 26 C 4.699909 8.733573 12.400991 6.496518 7.842757 27 C 4.973000 8.060471 11.023035 4.854404 6.804570 28 C 6.075278 10.009077 13.502038 7.426932 8.890100 29 C 6.290719 9.425768 12.243175 6.036837 7.986466 30 C 6.757370 10.318874 13.429599 7.228587 8.953193 31 C 8.191632 11.718559 14.694753 8.468329 10.217038 32 H 2.791090 2.388852 6.068163 3.304079 4.041587 33 H 3.262588 3.869050 7.410576 2.537572 2.079235 34 H 3.214924 2.281372 6.427076 3.349492 2.060652 35 H 4.399342 4.971008 6.905229 2.507327 5.190707 36 H 4.821707 3.956264 5.429723 3.116823 5.132176 37 H 3.896619 4.677447 7.062489 3.835924 5.915478 38 H 5.154171 4.539325 6.324761 0.973318 2.546845 39 H 6.416957 4.489336 4.494966 2.346708 3.907547 40 H 6.953756 2.580005 2.608169 5.832189 4.985411 41 H 8.325440 5.190453 2.589761 4.773214 5.422044 42 H 5.676179 2.964549 5.825050 4.871309 2.128861 43 H 2.451971 6.819434 11.089701 6.077191 6.628375 44 H 7.960786 6.000287 6.596623 4.685242 3.127138 45 H 4.425760 8.706207 12.639396 6.985425 8.067278 46 H 4.903532 7.436400 10.095858 3.928331 6.137705 47 H 6.776799 10.870934 14.498958 8.466310 9.800632 48 H 7.116833 9.904221 12.361805 6.206355 8.307053 6 7 8 9 10 6 N 0.000000 7 N 5.227443 0.000000 8 N 7.052545 2.254094 0.000000 9 N 7.631204 10.985461 13.081484 0.000000 10 C 3.213191 2.971583 4.412173 10.392788 0.000000 11 C 2.487613 4.470446 5.834549 10.061538 1.555565 12 C 3.593247 2.427169 3.601566 10.484679 1.547693 13 C 4.647764 3.296878 4.150527 11.814552 1.531986 14 C 2.989463 5.404285 6.895668 10.069265 2.546293 15 C 1.295864 4.945805 6.476457 8.886002 2.533839 16 C 5.515002 4.084907 4.242424 12.929483 2.562128 17 C 5.449922 3.622269 4.524479 12.174135 2.551101 18 C 1.380512 6.098314 7.854510 6.880747 4.404587 19 C 6.840151 4.975348 4.701465 14.218149 3.855059 20 C 6.786973 4.591067 4.958452 13.523364 3.842280 21 C 6.104401 2.198890 1.322381 12.548121 3.525936 22 C 2.315433 6.489516 7.946612 7.781302 4.758697 23 C 7.361086 5.161178 5.020756 14.460746 4.321303 24 C 2.460049 6.877559 8.796475 5.405788 5.527003 25 C 6.534837 1.322089 1.355372 12.139654 4.073953 26 C 3.740024 8.069759 9.901860 4.848790 6.814226 27 C 2.839582 6.711080 8.810657 4.850014 5.590711 28 C 4.877682 8.964771 10.886081 3.525662 7.920423 29 C 4.224108 7.760016 9.901004 3.525796 6.891881 30 C 5.070032 8.825560 10.885078 2.613749 7.953164 31 C 6.474360 9.987196 12.073022 1.175323 9.284002 32 H 3.328291 4.935087 5.913523 10.956789 2.140952 33 H 3.038397 2.719932 4.205109 9.516346 2.160011 34 H 3.998789 3.301901 3.914203 11.093377 2.199657 35 H 2.745883 5.337969 7.093328 9.274546 2.809141 36 H 4.029228 5.491849 6.785448 11.029310 2.767432 37 H 3.213197 6.410593 7.848529 10.090497 3.494106 38 H 3.796085 2.056814 4.153994 9.757188 1.936725 39 H 5.211555 3.578406 4.905797 11.458047 2.723663 40 H 7.583183 5.778897 5.183580 15.069555 4.715631 41 H 7.523158 5.205423 5.602537 13.920633 4.717822 42 H 6.404162 3.226321 2.154512 13.106136 3.914732 43 H 3.358186 7.319229 8.673880 7.744899 5.769159 44 H 7.267982 2.101880 2.150581 12.387727 4.912598 45 H 4.093569 8.455199 10.128824 5.652409 7.098224 46 H 2.465224 5.953062 8.113140 5.669022 4.808643 47 H 5.843048 9.918543 11.777703 3.501993 8.901132 48 H 4.859005 7.915111 10.118970 3.501682 7.227624 11 12 13 14 15 11 C 0.000000 12 C 2.543597 0.000000 13 C 2.521017 2.529639 0.000000 14 C 1.530771 3.902045 3.060141 0.000000 15 C 1.507406 2.889322 3.861079 2.489404 0.000000 16 C 3.167493 3.064793 1.393510 3.842188 4.493917 17 C 3.548199 3.660095 1.395467 3.583132 4.888081 18 C 3.670696 4.425599 5.879994 4.268018 2.216359 19 C 4.441416 4.372463 2.449563 4.855619 5.829195 20 C 4.722699 4.815506 2.436705 4.643175 6.144264 21 C 4.797739 2.528339 3.429223 6.002224 5.394039 22 C 3.914259 4.504288 6.161047 4.777378 2.434883 23 C 5.057105 5.074026 2.789317 5.163225 6.512678 24 C 4.938997 5.575218 7.019437 5.307766 3.584913 25 C 5.599296 3.473273 4.012594 6.516900 6.179905 26 C 6.159458 6.717127 8.316139 6.568306 4.720825 27 C 5.221490 5.832694 7.025006 5.352600 4.125438 28 C 7.353671 7.858449 9.421442 7.639973 5.971458 29 C 6.584738 7.115126 8.299299 6.618785 5.511203 30 C 7.535344 8.031258 9.413442 7.660953 6.300614 31 C 8.919388 9.370590 10.722526 8.972247 7.721094 32 H 1.095099 2.807194 2.642759 2.159786 2.117557 33 H 2.859940 1.092752 3.455236 4.189652 2.642481 34 H 2.721017 1.089962 2.895452 4.202916 3.033151 35 H 2.159686 4.170769 3.511672 1.090468 2.734763 36 H 2.170114 4.238905 2.690367 1.092352 3.443237 37 H 2.162503 4.697832 4.009669 1.092016 2.723515 38 H 3.226856 2.447639 2.689366 3.765551 3.746923 39 H 3.733853 3.915420 2.133002 3.576021 4.906819 40 H 5.159581 5.044323 3.425972 5.647545 6.479736 41 H 5.603863 5.734832 3.423570 5.339672 6.998638 42 H 4.940294 2.861494 3.746535 6.227250 5.528791 43 H 4.949195 5.361903 7.157784 5.826338 3.494501 44 H 6.459312 4.456318 4.800994 7.244852 7.037625 45 H 6.335943 6.883569 8.582363 6.866859 4.840789 46 H 4.574673 5.227225 6.174081 4.605083 3.723659 47 H 8.291841 8.764844 10.409173 8.611048 6.867225 48 H 7.055449 7.555669 8.551287 6.955628 6.148517 16 17 18 19 20 16 C 0.000000 17 C 2.373024 0.000000 18 C 6.634413 6.766803 0.000000 19 C 1.383843 2.789351 7.991635 0.000000 20 C 2.755798 1.392025 8.106172 2.427753 0.000000 21 C 3.399672 4.182790 6.871629 4.126277 4.801905 22 C 6.651732 7.245803 1.368320 8.007455 8.520320 23 C 2.362519 2.386254 8.617104 1.386710 1.385414 24 C 7.911196 7.744904 1.475124 9.258115 9.115847 25 C 4.535965 4.156219 7.384221 5.132949 4.788739 26 C 9.125654 9.105144 2.508377 10.487095 10.472295 27 C 8.099797 7.515139 2.483884 9.395029 8.886675 28 C 10.321650 10.099101 3.779179 11.674271 11.477411 29 C 9.423440 8.686465 3.763413 10.700190 10.045167 30 C 10.454662 9.911890 4.267021 11.770710 11.284002 31 C 11.809201 11.137846 5.705432 13.109656 12.498426 32 H 2.765805 3.845783 4.315418 3.985556 4.810617 33 H 4.123093 4.470971 3.660667 5.449084 5.722415 34 H 2.940022 4.207984 4.682101 4.227944 5.207637 35 H 4.553664 3.776775 4.065984 5.570477 4.936488 36 H 3.383149 2.956336 5.333358 4.158413 3.801902 37 H 4.574728 4.588536 4.290025 5.532119 5.539401 38 H 3.965552 2.856472 4.913048 5.016314 4.170591 39 H 3.354484 1.083652 6.545365 3.872965 2.148809 40 H 2.153531 3.871961 8.656567 1.082657 3.413069 41 H 3.838821 2.167469 8.868987 3.400076 1.083192 42 H 3.328324 4.687312 7.098123 3.988996 5.197034 43 H 7.567519 8.280842 2.213321 8.914798 9.543860 44 H 5.411332 4.677324 8.124384 5.881112 5.193537 45 H 9.248848 9.496970 2.735863 10.614045 10.839349 46 H 7.330950 6.550135 2.671948 8.580928 7.910274 47 H 11.257741 11.132502 4.655798 12.619485 12.509676 48 H 9.763185 8.770655 4.633502 10.983898 10.094036 21 22 23 24 25 21 C 0.000000 22 C 6.836689 0.000000 23 C 4.753466 8.825847 0.000000 24 C 7.939188 2.537335 9.768091 0.000000 25 C 2.090788 7.698506 5.220608 8.165438 0.000000 26 C 9.018447 3.023529 11.071791 1.401147 9.324794 27 C 8.112635 3.767426 9.713070 1.400677 7.992943 28 C 10.097512 4.405715 12.174041 2.421849 10.201692 29 C 9.295350 4.949049 10.947680 2.421724 8.996409 30 C 10.222058 5.204705 12.117470 2.792039 10.051902 31 C 11.486646 6.619051 13.394670 4.230465 11.173255 32 H 4.769421 4.231701 4.838353 5.696880 5.925848 33 H 3.246709 3.814514 6.102252 4.696234 3.887736 34 H 2.642960 4.444134 5.186283 5.975335 4.133927 35 H 6.320314 4.866498 5.697728 4.855058 6.511762 36 H 5.982584 5.799213 4.303606 6.370223 6.461314 37 H 6.874663 4.680889 5.930438 5.327267 7.536865 38 H 3.771134 5.615567 5.061958 5.619159 3.253362 39 H 4.677760 7.214707 3.372743 7.352131 4.240131 40 H 4.578571 8.524404 2.162930 9.987011 5.831339 41 H 5.638437 9.387844 2.141154 9.779996 5.302860 42 H 1.081180 6.862910 4.873704 8.279937 3.151666 43 H 7.556412 1.079862 9.796652 2.942265 8.483652 44 H 3.135008 8.547241 5.756030 8.776915 1.080455 45 H 9.157680 2.727346 11.317364 2.161752 9.685272 46 H 7.471917 4.030803 8.801719 2.146147 7.238302 47 H 10.969427 5.069853 13.168969 3.406344 11.134979 48 H 9.629847 5.891477 11.099347 3.406481 9.107840 26 27 28 29 30 26 C 0.000000 27 C 2.416172 0.000000 28 C 1.385810 2.791075 0.000000 29 C 2.790243 1.386882 2.427735 0.000000 30 C 2.407532 2.408022 1.399990 1.398935 0.000000 31 C 3.722138 3.723200 2.455878 2.455779 1.438426 32 H 6.806746 6.149306 8.076020 7.528179 8.390368 33 H 5.791498 4.983095 6.893424 6.228062 7.080455 34 H 7.003472 6.447307 8.237604 7.769500 8.574419 35 H 6.178783 4.646315 7.116668 5.829028 6.965988 36 H 7.649565 6.336329 8.704295 7.570445 8.668931 37 H 6.463254 5.520969 7.553465 6.760503 7.682063 38 H 6.954563 5.268703 7.818302 6.359079 7.558530 39 H 8.742210 6.943326 9.628138 8.022637 9.307937 40 H 11.157916 10.230602 12.393545 11.562679 12.578219 41 H 11.161046 9.420081 12.092236 10.499326 11.790954 42 H 9.290477 8.613514 10.449206 9.851105 10.703158 43 H 2.916620 4.305641 4.248313 5.304277 5.279283 44 H 9.942415 8.461165 10.718449 9.355861 10.449418 45 H 1.084568 3.403673 2.134110 3.874680 3.386209 46 H 3.393878 1.083579 3.874569 2.149159 3.394914 47 H 2.149489 3.875159 1.084119 3.408312 2.156288 48 H 3.874429 2.150709 3.408208 1.084215 2.154836 31 32 33 34 35 31 C 0.000000 32 H 9.799696 0.000000 33 H 8.407619 3.329914 0.000000 34 H 9.954502 2.561614 1.782912 0.000000 35 H 8.214013 3.061657 4.267665 4.697679 0.000000 36 H 9.952408 2.504412 4.747014 4.520980 1.777579 37 H 8.993525 2.488696 4.910120 4.831345 1.774799 38 H 8.740178 4.038526 2.564478 3.504904 3.449456 39 H 10.465129 4.299547 4.512833 4.667945 3.445872 40 H 13.943716 4.520465 6.127385 4.694525 6.456590 41 H 12.941068 5.784972 6.577084 6.215103 5.488197 42 H 12.014500 4.676171 3.638709 2.535311 6.704447 43 H 6.622082 5.168203 4.629028 5.206246 5.929050 44 H 11.482779 6.866553 4.777034 5.185692 7.126676 45 H 4.587826 6.828878 5.990874 7.004087 6.638487 46 H 4.602035 5.586741 4.484722 5.949647 3.799416 47 H 2.673783 8.952591 7.785793 9.076415 8.133520 48 H 2.673137 8.063391 6.718032 8.312156 6.053720 36 37 38 39 40 36 H 0.000000 37 H 1.774338 0.000000 38 H 3.961847 4.800632 0.000000 39 H 3.090969 4.630762 2.394113 0.000000 40 H 4.978491 6.201230 5.991737 4.955554 0.000000 41 H 4.458775 6.229101 4.730199 2.502794 4.297124 42 H 6.201187 6.989116 4.581387 5.340345 4.203952 43 H 6.843949 5.658425 6.593258 8.269481 9.365730 44 H 7.148828 8.298696 3.771212 4.602986 6.608057 45 H 7.954162 6.669308 7.472128 9.246227 11.197045 46 H 5.514431 4.924104 4.352780 5.921826 9.467974 47 H 9.687015 8.462280 8.850930 10.687639 13.301728 48 H 7.821535 7.178983 6.455695 8.001637 11.902917 41 42 43 44 45 41 H 0.000000 42 H 6.119834 0.000000 43 H 10.430188 7.514823 0.000000 44 H 5.508239 4.167922 9.335379 0.000000 45 H 11.599951 9.308439 2.265654 10.381933 0.000000 46 H 8.397838 8.038692 4.774808 7.675702 4.294677 47 H 13.145573 11.274918 4.704427 11.661800 2.461844 48 H 10.443325 10.275233 6.324589 9.353701 4.958829 46 47 48 46 H 0.000000 47 H 4.958670 0.000000 48 H 2.485708 4.300646 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2893436 0.0616676 0.0598078 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3107.1365257617 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : TetraHydroFuran, Eps= 7.425700 Eps(inf)= 1.974025 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-44069.chk" B after Tr= 0.000418 0.000162 -0.000205 Rot= 1.000000 -0.000014 -0.000010 -0.000013 Ang= -0.00 deg. ExpMin= 1.17D-01 ExpMax= 2.19D+04 ExpMxC= 3.30D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 1009 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 1009 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 41136627. Iteration 1 A*A^-1 deviation from unit magnitude is 6.88D-15 for 241. Iteration 1 A*A^-1 deviation from orthogonality is 2.44D-15 for 3672 241. Iteration 1 A^-1*A deviation from unit magnitude is 6.22D-15 for 241. Iteration 1 A^-1*A deviation from orthogonality is 2.00D-15 for 2270 86. Error on total polarization charges = 0.00946 SCF Done: E(RM062X) = -1794.87932255 A.U. after 10 cycles NFock= 10 Conv=0.84D-08 -V/T= 2.0070 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000024690 0.000102576 0.000033351 2 9 0.000006552 0.000017796 -0.000001939 3 9 0.000000569 0.000008393 0.000007287 4 8 0.000052359 -0.000025139 0.000025528 5 7 0.000263609 0.000190290 0.000076984 6 7 -0.000024450 0.000074804 -0.000006726 7 7 -0.000054785 -0.000033333 -0.000001586 8 7 0.000100915 0.000069220 0.000100896 9 7 -0.036008884 -0.010095196 0.016942604 10 6 -0.000144690 0.000075249 -0.000042755 11 6 0.000031833 0.000023734 -0.000039433 12 6 -0.000199912 -0.000160888 0.000097480 13 6 0.000009625 0.000008927 0.000008868 14 6 0.000033519 0.000054067 -0.000026347 15 6 0.000051894 -0.000130669 -0.000032972 16 6 0.000004917 -0.000044130 -0.000003093 17 6 0.000003259 0.000030880 0.000007130 18 6 0.000035121 -0.000070358 -0.000036162 19 6 0.000019355 0.000001825 0.000014575 20 6 -0.000002947 0.000023566 0.000000857 21 6 -0.000207624 -0.000140988 -0.000163949 22 6 -0.000000239 -0.000043132 0.000000251 23 6 -0.000003039 -0.000024660 -0.000006241 24 6 -0.000107847 -0.000018275 0.000038984 25 6 -0.000037043 -0.000049656 -0.000066175 26 6 0.000166724 0.000028067 -0.000004059 27 6 0.000114608 0.000000775 -0.000136283 28 6 -0.000008966 -0.000150350 0.000417538 29 6 -0.000387562 0.000059476 -0.000235857 30 6 0.000898893 0.000287106 -0.000402153 31 6 0.035237137 0.009851809 -0.016595660 32 1 0.000000977 0.000000525 -0.000000170 33 1 0.000003158 0.000016207 -0.000055212 34 1 0.000070103 0.000013363 0.000031409 35 1 0.000002919 0.000000088 0.000000827 36 1 -0.000003677 -0.000023306 0.000017331 37 1 0.000002707 -0.000002729 -0.000007208 38 1 0.000001920 0.000005622 0.000000756 39 1 -0.000000284 -0.000026528 -0.000009354 40 1 -0.000015345 0.000006675 -0.000012293 41 1 0.000003864 -0.000008129 -0.000001574 42 1 0.000056029 0.000027962 0.000041816 43 1 -0.000009643 -0.000003723 0.000012461 44 1 0.000004601 0.000007329 0.000015135 45 1 0.000015080 0.000026066 -0.000007372 46 1 0.000008371 0.000027158 -0.000002544 47 1 -0.000008516 -0.000001256 -0.000010695 48 1 0.000000145 0.000012894 0.000015744 ------------------------------------------------------------------- Cartesian Forces: Max 0.036008884 RMS 0.004788366 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.041056701 RMS 0.002547166 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 -- RFO/linear search Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 67 68 69 70 71 72 73 74 75 76 77 63 ITU= 0 0 0 0 0 0 0 0 0 -1 0 0 0 -1 0 0 -1 0 -1 -1 ITU= 0 0 -1 0 -1 0 0 -1 -1 0 -1 0 0 -1 -1 0 0 -1 0 -1 ITU= -1 0 0 -1 0 0 -1 -1 -1 0 -1 0 0 -1 -1 0 -1 -1 0 0 ITU= 0 0 0 -1 0 0 0 0 0 -1 1 1 0 1 0 0 0 Use linear search instead of GDIIS. Skip linear search -- no minimum in search direction. Steepest descent instead of Quadratic search. Steepest descent step scaled to max of 0.05000. Iteration 1 RMS(Cart)= 0.00315198 RMS(Int)= 0.00000036 Iteration 2 RMS(Cart)= 0.00000062 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29783 0.00003 0.00000 0.00003 0.00003 3.29787 R2 3.24216 -0.00005 0.00000 -0.00006 -0.00006 3.24210 R3 2.55470 -0.00000 0.00000 -0.00000 -0.00000 2.55470 R4 2.53213 -0.00000 0.00000 -0.00000 -0.00000 2.53213 R5 2.65861 0.00000 0.00000 0.00000 0.00000 2.65861 R6 1.83930 0.00000 0.00000 0.00000 0.00000 1.83931 R7 2.54915 -0.00001 0.00000 -0.00002 -0.00002 2.54914 R8 2.74116 -0.00001 0.00000 -0.00001 -0.00001 2.74116 R9 2.53546 0.00001 0.00000 0.00001 0.00001 2.53547 R10 2.44883 -0.00003 0.00000 -0.00004 -0.00004 2.44879 R11 2.60879 -0.00001 0.00000 -0.00001 -0.00001 2.60878 R12 2.49839 -0.00001 0.00000 -0.00001 -0.00001 2.49837 R13 2.49894 -0.00002 0.00000 -0.00003 -0.00003 2.49891 R14 2.56128 0.00001 0.00000 0.00001 0.00001 2.56129 R15 2.22104 -0.04106 0.00000 -0.05000 -0.05000 2.17104 R16 2.93959 0.00001 0.00000 0.00001 0.00001 2.93961 R17 2.92472 0.00000 0.00000 0.00000 0.00000 2.92472 R18 2.89503 -0.00003 0.00000 -0.00003 -0.00003 2.89500 R19 2.89274 -0.00001 0.00000 -0.00001 -0.00001 2.89273 R20 2.84858 -0.00000 0.00000 -0.00001 -0.00001 2.84858 R21 2.06944 0.00000 0.00000 0.00000 0.00000 2.06944 R22 2.06500 0.00000 0.00000 0.00000 0.00000 2.06501 R23 2.05973 -0.00000 0.00000 -0.00000 -0.00000 2.05973 R24 2.63335 -0.00001 0.00000 -0.00001 -0.00001 2.63335 R25 2.63705 0.00000 0.00000 0.00000 0.00000 2.63705 R26 2.06069 -0.00000 0.00000 -0.00000 -0.00000 2.06068 R27 2.06425 -0.00000 0.00000 -0.00000 -0.00000 2.06425 R28 2.06361 0.00000 0.00000 0.00000 0.00000 2.06361 R29 2.61508 -0.00000 0.00000 -0.00000 -0.00000 2.61508 R30 2.63055 -0.00000 0.00000 -0.00000 -0.00000 2.63054 R31 2.04781 -0.00000 0.00000 -0.00000 -0.00000 2.04781 R32 2.58575 0.00001 0.00000 0.00001 0.00001 2.58576 R33 2.78758 -0.00008 0.00000 -0.00010 -0.00010 2.78748 R34 2.62050 0.00000 0.00000 0.00000 0.00000 2.62050 R35 2.04592 -0.00000 0.00000 -0.00000 -0.00000 2.04592 R36 2.61805 0.00000 0.00000 0.00000 0.00000 2.61806 R37 2.04694 -0.00000 0.00000 -0.00000 -0.00000 2.04693 R38 2.04313 0.00000 0.00000 0.00000 0.00000 2.04313 R39 2.04064 0.00000 0.00000 0.00001 0.00001 2.04065 R40 2.64778 0.00012 0.00000 0.00015 0.00015 2.64794 R41 2.64690 0.00012 0.00000 0.00015 0.00015 2.64704 R42 2.04176 -0.00000 0.00000 -0.00000 -0.00000 2.04176 R43 2.61880 -0.00015 0.00000 -0.00019 -0.00019 2.61861 R44 2.04954 -0.00001 0.00000 -0.00002 -0.00002 2.04952 R45 2.62083 -0.00016 0.00000 -0.00019 -0.00019 2.62064 R46 2.04767 -0.00000 0.00000 -0.00001 -0.00001 2.04766 R47 2.64560 0.00030 0.00000 0.00037 0.00037 2.64597 R48 2.04869 -0.00001 0.00000 -0.00001 -0.00001 2.04867 R49 2.64360 0.00031 0.00000 0.00038 0.00038 2.64398 R50 2.04887 -0.00001 0.00000 -0.00002 -0.00002 2.04885 R51 2.71823 -0.00088 0.00000 -0.00107 -0.00107 2.71716 A1 1.56071 0.00000 0.00000 0.00000 0.00000 1.56071 A2 1.87651 0.00000 0.00000 0.00001 0.00001 1.87651 A3 2.09753 0.00000 0.00000 0.00000 0.00000 2.09753 A4 1.91317 -0.00001 0.00000 -0.00001 -0.00001 1.91317 A5 2.26430 -0.00000 0.00000 -0.00000 -0.00000 2.26430 A6 1.95081 -0.00003 0.00000 -0.00004 -0.00004 1.95077 A7 1.79284 0.00001 0.00000 0.00001 0.00001 1.79285 A8 1.79177 0.00001 0.00000 0.00001 0.00001 1.79177 A9 1.87187 -0.00004 0.00000 -0.00005 -0.00005 1.87182 A10 1.90176 -0.00002 0.00000 -0.00003 -0.00003 1.90174 A11 1.92949 0.00002 0.00000 0.00003 0.00003 1.92951 A12 1.92161 -0.00001 0.00000 -0.00002 -0.00002 1.92159 A13 1.91064 0.00001 0.00000 0.00001 0.00001 1.91065 A14 1.92769 0.00004 0.00000 0.00005 0.00005 1.92774 A15 1.94044 -0.00001 0.00000 -0.00001 -0.00001 1.94043 A16 1.94822 0.00000 0.00000 0.00001 0.00001 1.94822 A17 1.85786 0.00001 0.00000 0.00001 0.00001 1.85787 A18 1.92060 -0.00001 0.00000 -0.00001 -0.00001 1.92059 A19 1.91209 0.00001 0.00000 0.00002 0.00002 1.91211 A20 1.88251 -0.00001 0.00000 -0.00001 -0.00001 1.88249 A21 1.92757 0.00001 0.00000 0.00001 0.00001 1.92758 A22 1.90003 -0.00004 0.00000 -0.00004 -0.00004 1.89999 A23 1.87731 0.00003 0.00000 0.00004 0.00004 1.87735 A24 1.89459 -0.00006 0.00000 -0.00008 -0.00008 1.89451 A25 1.95197 0.00006 0.00000 0.00008 0.00008 1.95205 A26 1.91180 -0.00000 0.00000 -0.00000 -0.00000 1.91179 A27 2.13291 -0.00001 0.00000 -0.00002 -0.00002 2.13290 A28 2.11504 0.00000 0.00000 0.00001 0.00001 2.11504 A29 2.03523 0.00001 0.00000 0.00001 0.00001 2.03524 A30 1.91669 0.00000 0.00000 0.00000 0.00000 1.91669 A31 1.92913 -0.00000 0.00000 -0.00000 -0.00000 1.92913 A32 1.91897 0.00000 0.00000 0.00000 0.00000 1.91897 A33 1.90321 0.00001 0.00000 0.00001 0.00001 1.90323 A34 1.89926 -0.00000 0.00000 -0.00000 -0.00000 1.89926 A35 1.89613 -0.00001 0.00000 -0.00001 -0.00001 1.89612 A36 1.98862 0.00001 0.00000 0.00001 0.00001 1.98863 A37 2.11420 -0.00001 0.00000 -0.00001 -0.00001 2.11419 A38 2.18036 0.00000 0.00000 0.00000 0.00000 2.18036 A39 2.07475 -0.00001 0.00000 -0.00001 -0.00001 2.07473 A40 2.04833 0.00002 0.00000 0.00002 0.00002 2.04835 A41 2.16008 -0.00000 0.00000 -0.00001 -0.00001 2.16007 A42 2.12739 -0.00000 0.00000 -0.00001 -0.00001 2.12739 A43 2.06256 0.00001 0.00000 0.00001 0.00001 2.06257 A44 2.09320 -0.00001 0.00000 -0.00001 -0.00001 2.09319 A45 2.00318 0.00003 0.00000 0.00004 0.00004 2.00322 A46 2.07567 -0.00002 0.00000 -0.00002 -0.00002 2.07565 A47 2.20432 -0.00001 0.00000 -0.00001 -0.00001 2.20430 A48 2.04236 -0.00000 0.00000 -0.00000 -0.00000 2.04236 A49 2.11467 0.00002 0.00000 0.00002 0.00002 2.11469 A50 2.12616 -0.00002 0.00000 -0.00002 -0.00002 2.12613 A51 2.06723 -0.00000 0.00000 -0.00000 -0.00000 2.06723 A52 2.12494 -0.00000 0.00000 -0.00000 -0.00000 2.12494 A53 2.09101 0.00000 0.00000 0.00000 0.00000 2.09102 A54 1.92542 -0.00000 0.00000 -0.00000 -0.00000 1.92542 A55 2.13970 -0.00002 0.00000 -0.00003 -0.00003 2.13967 A56 2.21806 0.00002 0.00000 0.00003 0.00003 2.21809 A57 1.92142 -0.00001 0.00000 -0.00002 -0.00002 1.92141 A58 2.10999 -0.00001 0.00000 -0.00001 -0.00001 2.10998 A59 2.25175 0.00002 0.00000 0.00003 0.00003 2.25178 A60 2.06687 -0.00001 0.00000 -0.00001 -0.00001 2.06686 A61 2.08224 0.00000 0.00000 0.00001 0.00001 2.08225 A62 2.13407 0.00000 0.00000 0.00000 0.00000 2.13407 A63 2.11856 -0.00004 0.00000 -0.00004 -0.00004 2.11851 A64 2.08482 -0.00005 0.00000 -0.00007 -0.00007 2.08475 A65 2.07981 0.00009 0.00000 0.00011 0.00011 2.07992 A66 2.00141 -0.00001 0.00000 -0.00001 -0.00001 2.00139 A67 2.12463 0.00001 0.00000 0.00001 0.00001 2.12464 A68 2.15714 0.00000 0.00000 0.00000 0.00000 2.15714 A69 2.10631 0.00001 0.00000 0.00001 0.00001 2.10633 A70 2.09973 0.00001 0.00000 0.00001 0.00001 2.09975 A71 2.07706 -0.00002 0.00000 -0.00003 -0.00003 2.07704 A72 2.10538 0.00001 0.00000 0.00001 0.00001 2.10539 A73 2.07629 0.00001 0.00000 0.00001 0.00001 2.07630 A74 2.10152 -0.00002 0.00000 -0.00002 -0.00002 2.10149 A75 2.08716 -0.00009 0.00000 -0.00011 -0.00011 2.08705 A76 2.10292 0.00005 0.00000 0.00006 0.00006 2.10298 A77 2.09308 0.00004 0.00000 0.00005 0.00005 2.09313 A78 2.08785 -0.00009 0.00000 -0.00011 -0.00011 2.08773 A79 2.10321 0.00005 0.00000 0.00006 0.00006 2.10327 A80 2.09212 0.00004 0.00000 0.00005 0.00005 2.09218 A81 2.09983 0.00007 0.00000 0.00009 0.00009 2.09992 A82 2.09111 -0.00004 0.00000 -0.00005 -0.00005 2.09105 A83 2.09224 -0.00003 0.00000 -0.00004 -0.00004 2.09221 A84 3.14169 -0.00003 0.00000 -0.00003 -0.00003 3.14166 A85 3.14288 -0.00008 0.00000 -0.00010 -0.00010 3.14278 D1 0.00728 -0.00004 0.00000 -0.00005 -0.00005 0.00723 D2 -3.13766 -0.00000 0.00000 -0.00001 -0.00001 -3.13766 D3 -0.00708 0.00004 0.00000 0.00005 0.00005 -0.00703 D4 3.12741 -0.00001 0.00000 -0.00001 -0.00001 3.12740 D5 -2.89391 0.00002 0.00000 0.00002 0.00002 -2.89389 D6 -0.81425 -0.00003 0.00000 -0.00004 -0.00004 -0.81428 D7 1.30733 0.00002 0.00000 0.00002 0.00002 1.30735 D8 3.03076 -0.00001 0.00000 -0.00001 -0.00001 3.03075 D9 0.01338 0.00003 0.00000 0.00004 0.00004 0.01341 D10 -1.02439 0.00010 0.00000 0.00013 0.00013 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0.00002 0.00000 0.00003 0.00003 1.25845 D48 -3.04259 -0.00000 0.00000 -0.00001 -0.00001 -3.04260 D49 0.09990 0.00000 0.00000 0.00000 0.00000 0.09990 D50 1.18224 0.00003 0.00000 0.00003 0.00003 1.18227 D51 -1.95845 0.00003 0.00000 0.00004 0.00004 -1.95841 D52 -0.93641 0.00001 0.00000 0.00001 0.00001 -0.93640 D53 2.20609 0.00002 0.00000 0.00002 0.00002 2.20611 D54 1.10793 -0.00001 0.00000 -0.00001 -0.00001 1.10792 D55 -0.99267 -0.00002 0.00000 -0.00002 -0.00002 -0.99269 D56 -3.08594 -0.00001 0.00000 -0.00001 -0.00001 -3.08595 D57 -1.05971 -0.00000 0.00000 -0.00000 -0.00000 -1.05972 D58 3.12287 -0.00002 0.00000 -0.00002 -0.00002 3.12285 D59 1.02960 -0.00001 0.00000 -0.00001 -0.00001 1.02960 D60 -3.12663 0.00001 0.00000 0.00001 0.00001 -3.12662 D61 1.05596 -0.00001 0.00000 -0.00001 -0.00001 1.05595 D62 -1.03731 0.00000 0.00000 0.00001 0.00001 -1.03731 D63 1.85897 -0.00001 0.00000 -0.00002 -0.00002 1.85895 D64 -1.28636 0.00003 0.00000 0.00004 0.00004 -1.28632 D65 -2.26108 -0.00002 0.00000 -0.00003 -0.00003 -2.26111 D66 0.87678 0.00002 0.00000 0.00003 0.00003 0.87680 D67 -0.17605 -0.00002 0.00000 -0.00002 -0.00002 -0.17607 D68 2.96181 0.00003 0.00000 0.00004 0.00004 2.96184 D69 0.00739 0.00002 0.00000 0.00002 0.00002 0.00741 D70 3.14052 0.00000 0.00000 0.00000 0.00000 3.14052 D71 -3.13506 0.00001 0.00000 0.00001 0.00001 -3.13505 D72 -0.00194 -0.00001 0.00000 -0.00001 -0.00001 -0.00194 D73 3.14053 -0.00001 0.00000 -0.00001 -0.00001 3.14052 D74 0.00745 0.00001 0.00000 0.00001 0.00001 0.00746 D75 -0.00021 0.00000 0.00000 0.00000 0.00000 -0.00021 D76 -3.13329 0.00002 0.00000 0.00002 0.00002 -3.13327 D77 3.13584 -0.00001 0.00000 -0.00001 -0.00001 3.13583 D78 -0.00401 -0.00001 0.00000 -0.00001 -0.00001 -0.00402 D79 0.00260 0.00001 0.00000 0.00001 0.00001 0.00261 D80 -3.13726 0.00001 0.00000 0.00001 0.00001 -3.13724 D81 0.00152 0.00000 0.00000 0.00000 0.00000 0.00152 D82 -3.14013 0.00001 0.00000 0.00001 0.00001 -3.14012 D83 3.13446 -0.00002 0.00000 -0.00002 -0.00002 3.13444 D84 -0.00719 -0.00001 0.00000 -0.00001 -0.00001 -0.00720 D85 0.00589 -0.00003 0.00000 -0.00004 -0.00004 0.00584 D86 -3.12787 0.00002 0.00000 0.00003 0.00003 -3.12784 D87 -3.14113 -0.00008 0.00000 -0.00009 -0.00009 -3.14122 D88 0.00830 -0.00002 0.00000 -0.00003 -0.00003 0.00827 D89 -2.96477 -0.00003 0.00000 -0.00003 -0.00003 -2.96480 D90 0.17564 0.00000 0.00000 0.00000 0.00000 0.17564 D91 0.18245 0.00002 0.00000 0.00002 0.00002 0.18247 D92 -2.96033 0.00004 0.00000 0.00005 0.00005 -2.96028 D93 3.14088 0.00000 0.00000 0.00000 0.00000 3.14088 D94 -0.00115 -0.00001 0.00000 -0.00001 -0.00001 -0.00116 D95 -0.00246 -0.00000 0.00000 -0.00000 -0.00000 -0.00246 D96 3.13869 -0.00001 0.00000 -0.00001 -0.00001 3.13868 D97 3.14033 -0.00001 0.00000 -0.00001 -0.00001 3.14032 D98 -0.00082 0.00000 0.00000 0.00000 0.00000 -0.00082 D99 -0.00120 -0.00001 0.00000 -0.00002 -0.00002 -0.00122 D100 3.14083 -0.00001 0.00000 -0.00001 -0.00001 3.14082 D101 -3.13470 0.00002 0.00000 0.00002 0.00002 -3.13468 D102 0.02010 0.00001 0.00000 0.00001 0.00001 0.02012 D103 0.00808 -0.00001 0.00000 -0.00001 -0.00001 0.00807 D104 -3.12030 -0.00002 0.00000 -0.00002 -0.00002 -3.12032 D105 3.13694 -0.00004 0.00000 -0.00004 -0.00004 3.13689 D106 -0.00320 -0.00000 0.00000 -0.00001 -0.00001 -0.00320 D107 -0.00582 -0.00001 0.00000 -0.00001 -0.00001 -0.00583 D108 3.13723 0.00002 0.00000 0.00003 0.00003 3.13726 D109 -0.00481 0.00002 0.00000 0.00002 0.00002 -0.00479 D110 -3.13957 0.00000 0.00000 0.00000 0.00000 -3.13957 D111 3.12374 0.00003 0.00000 0.00003 0.00003 3.12377 D112 -0.01101 0.00001 0.00000 0.00001 0.00001 -0.01100 D113 0.00034 0.00002 0.00000 0.00002 0.00002 0.00037 D114 -3.13982 0.00002 0.00000 0.00003 0.00003 -3.13980 D115 3.14046 -0.00001 0.00000 -0.00002 -0.00002 3.14044 D116 0.00030 -0.00001 0.00000 -0.00001 -0.00001 0.00028 D117 -0.00078 -0.00001 0.00000 -0.00001 -0.00001 -0.00078 D118 -3.13891 -0.00002 0.00000 -0.00002 -0.00002 -3.13893 D119 3.13402 0.00001 0.00000 0.00001 0.00001 3.13403 D120 -0.00412 -0.00000 0.00000 -0.00000 -0.00000 -0.00412 D121 0.00300 -0.00001 0.00000 -0.00001 -0.00001 0.00299 D122 3.14113 -0.00000 0.00000 -0.00000 -0.00000 3.14113 D123 -3.14001 -0.00001 0.00000 -0.00001 -0.00001 -3.14003 D124 -0.00188 -0.00000 0.00000 -0.00000 -0.00000 -0.00188 Item Value Threshold Converged? Maximum Force 0.041057 0.000002 NO RMS Force 0.002547 0.000001 NO Maximum Displacement 0.044659 0.000006 NO RMS Displacement 0.003152 0.000004 NO Predicted change in Energy=-2.000696D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.756954 -1.545999 2.614386 2 9 0 -3.556512 -0.928851 1.738954 3 9 0 -6.936189 -0.989178 -1.496373 4 8 0 -0.783237 0.311564 -1.219146 5 7 0 -2.208312 2.003268 0.789184 6 7 0 1.570041 -1.034485 0.240079 7 7 0 -1.996339 2.746446 -0.316442 8 7 0 -3.836283 3.462851 0.770879 9 7 0 8.690088 0.761840 -1.735976 10 6 0 -1.506222 -0.177504 -0.115786 11 6 0 -0.865972 -1.535983 0.289701 12 6 0 -1.390274 0.834078 1.049811 13 6 0 -2.975494 -0.396894 -0.490002 14 6 0 -0.778145 -2.485320 -0.907917 15 6 0 0.499310 -1.346506 0.899920 16 6 0 -3.934369 -0.766627 0.451122 17 6 0 -3.418588 -0.234746 -1.803283 18 6 0 2.669214 -0.928018 1.068501 19 6 0 -5.269184 -0.971941 0.149237 20 6 0 -4.749701 -0.431474 -2.159885 21 6 0 -3.313610 2.433776 1.416222 22 6 0 2.415347 -1.167098 2.391643 23 6 0 -5.650285 -0.796768 -1.172521 24 6 0 3.974254 -0.572276 0.480152 25 6 0 -2.996547 3.610363 -0.282749 26 6 0 5.157511 -0.653439 1.226312 27 6 0 4.035420 -0.145333 -0.852551 28 6 0 6.374778 -0.307851 0.661490 29 6 0 5.248516 0.200473 -1.428726 30 6 0 6.421717 0.121223 -0.670504 31 6 0 7.682559 0.477886 -1.262538 32 1 0 -1.518376 -1.970212 1.054590 33 1 0 -0.346507 1.145565 1.137194 34 1 0 -1.722655 0.404044 1.994592 35 1 0 -0.117211 -2.063939 -1.666022 36 1 0 -1.766756 -2.643307 -1.344861 37 1 0 -0.378889 -3.450627 -0.589673 38 1 0 -1.022462 1.247966 -1.334367 39 1 0 -2.692434 0.044905 -2.557470 40 1 0 -5.979769 -1.254962 0.915470 41 1 0 -5.090914 -0.306288 -3.180279 42 1 0 -3.685351 1.975197 2.322018 43 1 0 3.094458 -1.135769 3.230651 44 1 0 -3.116855 4.370307 -1.041294 45 1 0 5.134034 -1.000497 2.253575 46 1 0 3.118875 -0.087703 -1.427669 47 1 0 7.288595 -0.373609 1.241069 48 1 0 5.293371 0.532270 -2.459941 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.444462 0.000000 3 F 8.740300 4.679017 0.000000 4 O 4.529757 4.240288 6.295046 0.000000 5 N 4.972068 3.364080 6.044115 2.987656 0.000000 6 N 2.561267 5.342221 8.681778 3.078816 4.879079 7 N 5.881790 4.490724 6.304700 2.866207 1.348945 8 N 7.041657 4.505829 5.879661 4.817874 2.186552 9 N 9.337365 12.841837 15.725903 9.498092 11.255785 10 C 3.801129 2.865008 5.661217 1.406876 2.463263 11 C 2.835164 3.115758 6.351110 2.386817 3.818070 12 C 3.566966 2.876703 6.369025 2.406176 1.450558 13 C 4.988871 2.364066 4.129248 2.416517 2.825891 14 C 3.955436 4.140995 6.364450 2.814152 5.007290 15 C 1.745157 4.162704 7.820266 2.980699 4.308650 16 C 5.224523 1.351889 3.585135 3.725846 3.281140 17 C 6.218547 3.612236 3.610662 2.754042 3.632404 18 C 2.535429 6.261722 9.942137 4.323113 5.697430 19 C 6.536118 2.337157 2.342485 4.862467 4.316287 20 C 7.372861 4.107558 2.352023 4.143662 4.591692 21 C 5.817533 3.386801 5.772600 4.225132 1.341715 22 C 1.715648 6.012142 10.129143 5.045312 5.830721 23 C 7.480289 3.588596 1.339944 4.991867 4.851357 24 C 3.981723 7.643570 11.095866 5.128597 6.704704 25 C 7.005015 5.000531 6.176523 4.081379 2.086411 26 C 4.699820 8.733432 12.400940 6.496459 7.842481 27 C 4.972912 8.060225 11.022830 4.854132 6.804113 28 C 6.075093 10.008850 13.501941 7.426819 8.889713 29 C 6.290553 9.425396 12.242830 6.036415 7.985830 30 C 6.757193 10.318584 13.429397 7.228319 8.952663 31 C 8.190888 11.717704 14.694038 8.467541 10.215952 32 H 2.791066 2.388887 6.068157 3.304060 4.041658 33 H 3.262551 3.869037 7.410582 2.537446 2.079202 34 H 3.214852 2.281445 6.427195 3.349503 2.060677 35 H 4.399354 4.971023 6.905241 2.507250 5.190656 36 H 4.821705 3.956324 5.429745 3.116790 5.132229 37 H 3.896632 4.677514 7.062508 3.835859 5.915488 38 H 5.154145 4.539300 6.324810 0.973320 2.546800 39 H 6.416958 4.489331 4.494965 2.346754 3.907640 40 H 6.953737 2.580049 2.608134 5.832199 4.985570 41 H 8.325419 5.190456 2.589772 4.773245 5.422185 42 H 5.676124 2.964804 5.825425 4.871323 2.128852 43 H 2.451936 6.819338 11.089640 6.077169 6.628248 44 H 7.960721 6.000347 6.596855 4.685169 3.127135 45 H 4.425673 8.706064 12.639324 6.985369 8.067036 46 H 4.903418 7.436116 10.095627 3.928023 6.137223 47 H 6.776638 10.870718 14.498861 8.466202 9.800254 48 H 7.116676 9.903838 12.361448 6.205920 8.306376 6 7 8 9 10 6 N 0.000000 7 N 5.227258 0.000000 8 N 7.052385 2.254084 0.000000 9 N 7.604383 10.961454 13.057173 0.000000 10 C 3.213168 2.971525 4.412204 10.366876 0.000000 11 C 2.487594 4.470385 5.834606 10.035021 1.555572 12 C 3.593141 2.427162 3.601557 10.458468 1.547694 13 C 4.647734 3.296885 4.150712 11.789017 1.531969 14 C 2.989448 5.404185 6.895746 10.043763 2.546288 15 C 1.295844 4.945711 6.476414 8.859002 2.533848 16 C 5.514963 4.084948 4.242683 12.903354 2.562099 17 C 5.449893 3.622291 4.524711 12.149804 2.551091 18 C 1.380506 6.098126 7.854286 6.853586 4.404551 19 C 6.840114 4.975416 4.701811 14.192297 3.855029 20 C 6.786943 4.591128 4.958778 13.499319 3.842265 21 C 6.104277 2.198884 1.322366 12.522799 3.525973 22 C 2.315459 6.489416 7.946457 7.754381 4.758697 23 C 7.361050 5.161255 5.021132 14.435825 4.321277 24 C 2.459982 6.877242 8.796094 5.378678 5.526898 25 C 6.534653 1.322083 1.355378 12.116245 4.073927 26 C 3.740025 8.069503 9.901494 4.822579 6.814181 27 C 2.839458 6.710582 8.810120 4.823831 5.590496 28 C 4.877610 8.964412 10.885583 3.500393 7.920309 29 C 4.223886 7.759323 9.900250 3.500565 6.891529 30 C 5.069869 8.825011 10.884421 2.586722 7.952934 31 C 6.473639 9.986117 12.071807 1.148864 9.283225 32 H 3.328263 4.935083 5.913659 10.929964 2.140965 33 H 3.038189 2.719894 4.205061 9.490122 2.159956 34 H 3.998691 3.301913 3.914231 11.066634 2.199712 35 H 2.745873 5.337817 7.093334 9.249781 2.809131 36 H 4.029214 5.491793 6.785607 11.004254 2.767434 37 H 3.213185 6.410500 7.848621 10.065050 3.494107 38 H 3.795990 2.056709 4.153958 9.732998 1.936731 39 H 5.211532 3.578419 4.905982 11.434626 2.723672 40 H 7.583166 5.778978 5.183937 15.043350 4.715616 41 H 7.523128 5.205492 5.602871 13.897587 4.717809 42 H 6.404046 3.226306 2.154513 13.080178 3.914794 43 H 3.358217 7.319131 8.673693 7.718769 5.769156 44 H 7.267785 2.101878 2.150587 12.365579 4.912565 45 H 4.093575 8.454986 10.128497 5.627421 7.098181 46 H 2.465089 5.952532 8.112599 5.644041 4.808390 47 H 5.842995 9.918194 11.777199 3.480837 8.901028 48 H 4.858808 7.914356 10.118156 3.480592 7.227261 11 12 13 14 15 11 C 0.000000 12 C 2.543590 0.000000 13 C 2.521021 2.529671 0.000000 14 C 1.530765 3.902026 3.060150 0.000000 15 C 1.507403 2.889281 3.861077 2.489390 0.000000 16 C 3.167495 3.064817 1.393506 3.842218 4.493906 17 C 3.548189 3.660135 1.395468 3.583113 4.888071 18 C 3.670652 4.425469 5.879945 4.267986 2.216311 19 C 4.441413 4.372491 2.449555 4.855648 5.829181 20 C 4.722686 4.815549 2.436701 4.643163 6.144250 21 C 4.797809 2.528342 3.429388 6.002309 5.394021 22 C 3.914242 4.504217 6.161027 4.777363 2.434876 23 C 5.057093 5.074062 2.789308 5.163232 6.512661 24 C 4.938906 5.574990 7.019327 5.307709 3.584812 25 C 5.599279 3.473268 4.012668 6.516862 6.179828 26 C 6.159421 6.716945 8.316087 6.568313 4.720773 27 C 5.221330 5.832357 7.024787 5.352477 4.125293 28 C 7.353570 7.858170 9.421329 7.639942 5.971329 29 C 6.584469 7.114643 8.298939 6.618563 5.510962 30 C 7.535166 8.030869 9.413213 7.660838 6.300425 31 C 8.918660 9.369639 10.721760 8.971615 7.720343 32 H 1.095099 2.807218 2.642780 2.159794 2.117544 33 H 2.859859 1.092754 3.455216 4.189525 2.642372 34 H 2.721078 1.089962 2.895568 4.202985 3.033127 35 H 2.159683 4.170724 3.511672 1.090467 2.734752 36 H 2.170108 4.238915 2.690391 1.092352 3.443224 37 H 2.162500 4.697819 4.009685 1.092017 2.723499 38 H 3.226834 2.447631 2.689395 3.765498 3.746881 39 H 3.733839 3.915468 2.133010 3.575971 4.906812 40 H 5.159601 5.044363 3.425975 5.647602 6.479745 41 H 5.603842 5.734879 3.423566 5.339643 6.998621 42 H 4.940405 2.861475 3.746755 6.227402 5.528786 43 H 4.949178 5.361826 7.157759 5.826327 3.494496 44 H 6.459280 4.456313 4.801053 7.244790 7.037537 45 H 6.335899 6.883408 8.582307 6.866847 4.840740 46 H 4.574481 5.226855 6.173827 4.604940 3.723489 47 H 8.291753 8.764580 10.409066 8.611025 6.867117 48 H 7.055189 7.555168 8.550914 6.955425 6.148291 16 17 18 19 20 16 C 0.000000 17 C 2.373030 0.000000 18 C 6.634343 6.766764 0.000000 19 C 1.383842 2.789354 7.991567 0.000000 20 C 2.755803 1.392023 8.106129 2.427758 0.000000 21 C 3.399903 4.182971 6.871445 4.126552 4.802141 22 C 6.651683 7.245790 1.368325 8.007402 8.520296 23 C 2.362518 2.386253 8.617045 1.386711 1.385417 24 C 7.911064 7.744812 1.475072 9.257991 9.115756 25 C 4.536091 4.156321 7.384012 5.133127 4.788907 26 C 9.125569 9.105120 2.508370 10.487015 10.472270 27 C 8.099574 7.514926 2.483858 9.394813 8.886469 28 C 10.321494 10.099032 3.779083 11.674128 11.477345 29 C 9.423083 8.686104 3.763301 10.699838 10.044814 30 C 10.454417 9.911684 4.266886 11.770477 11.283807 31 C 11.808407 11.137132 5.704729 13.108881 12.497730 32 H 2.765829 3.845787 4.315353 3.985570 4.810615 33 H 4.123097 4.470945 3.660470 5.449095 5.722403 34 H 2.940144 4.208098 4.681938 4.228065 5.207761 35 H 4.553681 3.776754 4.065968 5.570498 4.936476 36 H 3.383198 2.956326 5.333326 4.158460 3.801898 37 H 4.574773 4.588519 4.289991 5.532166 5.539390 38 H 3.965572 2.856525 4.912958 5.016344 4.170648 39 H 3.354491 1.083652 6.545343 3.872967 2.148803 40 H 2.153544 3.871964 8.656513 1.082656 3.413064 41 H 3.838826 2.167467 8.868950 3.400081 1.083191 42 H 3.328643 4.687549 7.097920 3.989377 5.197341 43 H 7.567460 8.280827 2.213343 8.914732 9.543832 44 H 5.411444 4.677413 8.124167 5.881284 5.193701 45 H 9.248754 9.496936 2.735871 10.613953 10.839309 46 H 7.330692 6.549895 2.671926 8.580678 7.910044 47 H 11.257592 11.132435 4.655730 12.619346 12.509612 48 H 9.762817 8.770275 4.633416 10.983534 10.093667 21 22 23 24 25 21 C 0.000000 22 C 6.836570 0.000000 23 C 4.753741 8.825804 0.000000 24 C 7.938863 2.537283 9.767983 0.000000 25 C 2.090787 7.698383 5.220807 8.165082 0.000000 26 C 9.018140 3.023459 11.071738 1.401227 9.324480 27 C 8.112174 3.767417 9.712859 1.400756 7.992401 28 C 10.097079 4.405545 12.173938 2.421841 10.201261 29 C 9.294696 4.948972 10.947329 2.421714 8.995648 30 C 10.221493 5.204566 12.117258 2.791956 10.051276 31 C 11.485513 6.618348 13.393938 4.229814 11.172095 32 H 4.769565 4.231652 4.838353 5.696771 5.925899 33 H 3.246697 3.814432 6.102254 4.695920 3.887696 34 H 2.643003 4.444007 5.186408 5.975074 4.133953 35 H 6.320334 4.866499 5.697734 4.855019 6.511660 36 H 5.982734 5.799193 4.303627 6.370169 6.461335 37 H 6.874765 4.680865 5.930455 5.327221 7.536837 38 H 3.771107 5.615533 5.062003 5.618980 3.253280 39 H 4.677905 7.214714 3.372741 7.352061 4.240204 40 H 4.578859 8.524364 2.162916 9.986899 5.831529 41 H 5.638669 9.387825 2.141159 9.779917 5.303038 42 H 1.081180 6.862753 4.874070 8.279592 3.151670 43 H 7.556264 1.079865 9.796600 2.942247 8.483519 44 H 3.135004 8.547115 5.756228 8.776546 1.080454 45 H 9.157405 2.727284 11.317295 2.161826 9.685004 46 H 7.471441 4.030780 8.801479 2.146221 7.237742 47 H 10.968994 5.069713 13.168868 3.406364 11.134550 48 H 9.629148 5.891412 11.098982 3.406499 9.107006 26 27 28 29 30 26 C 0.000000 27 C 2.416388 0.000000 28 C 1.385711 2.791295 0.000000 29 C 2.790462 1.386782 2.428140 0.000000 30 C 2.407536 2.408029 1.400184 1.399136 0.000000 31 C 3.721578 3.722649 2.455516 2.455431 1.437858 32 H 6.806677 6.149148 8.075881 7.527919 8.390180 33 H 5.791249 4.982648 6.893068 6.227474 7.079965 34 H 7.003228 6.446973 8.237255 7.769027 8.574002 35 H 6.178818 4.646195 7.116676 5.828799 6.965886 36 H 7.649574 6.336205 8.704273 7.570216 8.668822 37 H 6.463264 5.520887 7.553440 6.760343 7.681984 38 H 6.954458 5.268358 7.818131 6.358562 7.558179 39 H 8.742215 6.943123 9.628109 8.022279 9.307750 40 H 11.157843 10.230405 12.393399 11.562350 12.577998 41 H 11.161038 9.419883 12.092199 10.498979 11.790776 42 H 9.290130 8.613062 10.448725 9.850468 10.702580 43 H 2.916540 4.305683 4.248121 5.304273 5.279175 44 H 9.942092 8.460595 10.718010 9.355056 10.448759 45 H 1.084559 3.403861 2.133995 3.874891 3.386239 46 H 3.394070 1.083576 3.874785 2.149051 3.394954 47 H 2.149428 3.875371 1.084111 3.408709 2.156489 48 H 3.874639 2.150649 3.408604 1.084207 2.155043 31 32 33 34 35 31 C 0.000000 32 H 9.798953 0.000000 33 H 8.406570 3.329891 0.000000 34 H 9.953512 2.561723 1.782910 0.000000 35 H 8.213409 3.061662 4.267495 4.697710 0.000000 36 H 9.951793 2.504419 4.746921 4.521088 1.777586 37 H 8.992936 2.488706 4.910000 4.831420 1.774798 38 H 8.739312 4.038529 2.564375 3.504917 3.449374 39 H 10.464455 4.299545 4.512801 4.668053 3.445820 40 H 13.942944 4.520504 6.127425 4.694659 6.456634 41 H 12.940413 5.784962 6.577071 6.215226 5.488172 42 H 12.013341 4.676367 3.638678 2.535332 6.704528 43 H 6.621428 5.168150 4.628962 5.206096 5.929057 44 H 11.481605 6.866590 4.776987 5.185716 7.126547 45 H 4.587335 6.828797 5.990677 7.003855 6.638503 46 H 4.601562 5.586550 4.484233 5.949294 3.799286 47 H 2.673630 8.952466 7.785464 9.076076 8.133532 48 H 2.673005 8.063141 6.717420 8.311674 6.053512 36 37 38 39 40 36 H 0.000000 37 H 1.774331 0.000000 38 H 3.961829 4.800576 0.000000 39 H 3.090920 4.630708 2.394189 0.000000 40 H 4.978561 6.201311 5.991770 4.955556 0.000000 41 H 4.458749 6.229068 4.730264 2.502785 4.297116 42 H 6.201418 6.989292 4.581375 5.340535 4.204363 43 H 6.843930 5.658408 6.593225 8.269489 9.365675 44 H 7.148826 8.298641 3.771126 4.603046 6.608242 45 H 7.954148 6.669296 7.472038 9.246222 11.196959 46 H 5.514287 4.924007 4.352400 5.921600 9.467740 47 H 9.686999 8.462267 8.850765 10.687609 13.301589 48 H 7.821323 7.178851 6.455144 8.001257 11.902574 41 42 43 44 45 41 H 0.000000 42 H 6.120135 0.000000 43 H 10.430167 7.514621 0.000000 44 H 5.508422 4.167926 9.335245 0.000000 45 H 11.599925 9.308114 2.265579 10.381660 0.000000 46 H 8.397622 8.038233 4.774828 7.675120 4.294836 47 H 13.145535 11.274433 4.704265 11.661360 2.461765 48 H 10.442961 10.274562 6.324588 9.352807 4.959032 46 47 48 46 H 0.000000 47 H 4.958878 0.000000 48 H 2.485636 4.301047 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2894798 0.0617166 0.0598562 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3108.0159249442 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : TetraHydroFuran, Eps= 7.425700 Eps(inf)= 1.974025 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-44069.chk" B after Tr= -0.000435 -0.000129 0.000233 Rot= 1.000000 0.000001 0.000013 0.000009 Ang= 0.00 deg. ExpMin= 1.17D-01 ExpMax= 2.19D+04 ExpMxC= 3.30D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 1009 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 1009 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= 41114412. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 2255. Iteration 1 A*A^-1 deviation from orthogonality is 3.46D-15 for 818 242. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 2255. Iteration 1 A^-1*A deviation from orthogonality is 2.05D-15 for 818 242. Error on total polarization charges = 0.00945 SCF Done: E(RM062X) = -1794.87981242 A.U. after 10 cycles NFock= 10 Conv=0.79D-08 -V/T= 2.0070 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000036091 0.000083222 0.000021640 2 9 0.000003199 0.000016832 -0.000002278 3 9 -0.000004036 0.000007738 0.000004892 4 8 0.000044219 -0.000017210 0.000017428 5 7 0.000244295 0.000183904 0.000078368 6 7 -0.000022122 0.000061586 0.000011244 7 7 -0.000050098 -0.000030963 -0.000005841 8 7 0.000086113 0.000074212 0.000084831 9 7 0.020425161 0.005799057 -0.009578409 10 6 -0.000128413 0.000063268 -0.000036393 11 6 0.000032841 0.000025203 -0.000034163 12 6 -0.000186500 -0.000157300 0.000090297 13 6 0.000009744 0.000015328 0.000005214 14 6 0.000028121 0.000051807 -0.000025702 15 6 0.000012539 -0.000136299 0.000004910 16 6 0.000006183 -0.000041185 -0.000000777 17 6 0.000002531 0.000028805 0.000008287 18 6 0.000014853 -0.000078848 0.000024881 19 6 0.000016545 0.000001027 0.000012853 20 6 -0.000005905 0.000021869 0.000002230 21 6 -0.000185936 -0.000144947 -0.000152377 22 6 0.000017647 -0.000025390 -0.000038130 23 6 0.000002443 -0.000023028 -0.000005426 24 6 0.000049223 0.000020927 -0.000036874 25 6 -0.000037415 -0.000043656 -0.000055069 26 6 -0.000094904 -0.000012398 0.000001510 27 6 -0.000048659 -0.000072334 0.000047853 28 6 0.000010106 0.000062894 -0.000241090 29 6 0.000199952 0.000016894 0.000148960 30 6 -0.000512489 -0.000110501 0.000248074 31 6 -0.019985470 -0.005698779 0.009357387 32 1 -0.000001855 -0.000000517 -0.000002021 33 1 0.000002344 0.000012982 -0.000050899 34 1 0.000067321 0.000011766 0.000028226 35 1 0.000002752 0.000000041 0.000001152 36 1 -0.000004859 -0.000024095 0.000013771 37 1 0.000003117 -0.000001680 -0.000006482 38 1 0.000002019 0.000002099 0.000001074 39 1 0.000001263 -0.000025225 -0.000007818 40 1 -0.000014012 0.000006415 -0.000010718 41 1 0.000003180 -0.000007915 -0.000001732 42 1 0.000053425 0.000028366 0.000040848 43 1 -0.000009568 -0.000001837 0.000003290 44 1 0.000003909 0.000007442 0.000013952 45 1 -0.000014552 0.000015322 0.000009815 46 1 -0.000012103 0.000019494 0.000013090 47 1 0.000007120 -0.000001897 -0.000002193 48 1 0.000002818 0.000017501 -0.000001686 ------------------------------------------------------------------- Cartesian Forces: Max 0.020425161 RMS 0.002716812 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.023292303 RMS 0.001445154 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 -- RFO/linear search Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 67 68 69 70 71 72 73 74 75 76 77 78 63 ITU= 0 0 0 0 0 0 0 0 0 0 -1 0 0 0 -1 0 0 -1 0 -1 ITU= -1 0 0 -1 0 -1 0 0 -1 -1 0 -1 0 0 -1 -1 0 0 -1 0 ITU= -1 -1 0 0 -1 0 0 -1 -1 -1 0 -1 0 0 -1 -1 0 -1 -1 0 ITU= 0 0 0 0 -1 0 0 0 0 0 -1 1 1 0 1 0 0 0 Use linear search instead of GDIIS. Skip linear search -- no minimum in search direction. Steepest descent instead of Quadratic search. Steepest descent step scaled to max of 0.05000. Iteration 1 RMS(Cart)= 0.00313691 RMS(Int)= 0.00000049 Iteration 2 RMS(Cart)= 0.00000088 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29787 -0.00000 0.00000 -0.00001 -0.00001 3.29786 R2 3.24210 0.00002 0.00000 0.00003 0.00003 3.24214 R3 2.55470 -0.00000 0.00000 -0.00001 -0.00001 2.55469 R4 2.53213 0.00000 0.00000 0.00000 0.00000 2.53213 R5 2.65861 0.00001 0.00000 0.00001 0.00001 2.65862 R6 1.83931 0.00000 0.00000 0.00000 0.00000 1.83931 R7 2.54914 -0.00001 0.00000 -0.00002 -0.00002 2.54912 R8 2.74116 0.00000 0.00000 0.00001 0.00001 2.74117 R9 2.53547 0.00001 0.00000 0.00002 0.00002 2.53549 R10 2.44879 0.00001 0.00000 0.00002 0.00002 2.44881 R11 2.60878 0.00002 0.00000 0.00004 0.00004 2.60882 R12 2.49837 -0.00000 0.00000 -0.00001 -0.00001 2.49837 R13 2.49891 -0.00001 0.00000 -0.00002 -0.00002 2.49889 R14 2.56129 0.00001 0.00000 0.00001 0.00001 2.56130 R15 2.17104 0.02329 0.00000 0.05000 0.05000 2.22104 R16 2.93961 0.00001 0.00000 0.00003 0.00003 2.93963 R17 2.92472 -0.00000 0.00000 -0.00000 -0.00000 2.92472 R18 2.89500 -0.00002 0.00000 -0.00005 -0.00005 2.89496 R19 2.89273 -0.00001 0.00000 -0.00001 -0.00001 2.89271 R20 2.84858 0.00000 0.00000 0.00001 0.00001 2.84859 R21 2.06944 0.00000 0.00000 0.00000 0.00000 2.06944 R22 2.06501 0.00000 0.00000 0.00000 0.00000 2.06501 R23 2.05973 -0.00000 0.00000 -0.00000 -0.00000 2.05972 R24 2.63335 -0.00000 0.00000 -0.00000 -0.00000 2.63334 R25 2.63705 -0.00000 0.00000 -0.00000 -0.00000 2.63705 R26 2.06068 -0.00000 0.00000 -0.00000 -0.00000 2.06068 R27 2.06425 0.00000 0.00000 0.00000 0.00000 2.06425 R28 2.06361 0.00000 0.00000 0.00000 0.00000 2.06362 R29 2.61508 0.00000 0.00000 0.00000 0.00000 2.61508 R30 2.63054 0.00000 0.00000 0.00000 0.00000 2.63054 R31 2.04781 -0.00000 0.00000 -0.00000 -0.00000 2.04781 R32 2.58576 -0.00001 0.00000 -0.00002 -0.00002 2.58574 R33 2.78748 0.00004 0.00000 0.00009 0.00009 2.78757 R34 2.62050 0.00000 0.00000 0.00000 0.00000 2.62051 R35 2.04592 -0.00000 0.00000 -0.00000 -0.00000 2.04592 R36 2.61806 0.00000 0.00000 0.00000 0.00000 2.61806 R37 2.04693 -0.00000 0.00000 -0.00000 -0.00000 2.04693 R38 2.04313 0.00000 0.00000 0.00000 0.00000 2.04314 R39 2.04065 -0.00000 0.00000 -0.00001 -0.00001 2.04064 R40 2.64794 -0.00007 0.00000 -0.00015 -0.00015 2.64778 R41 2.64704 -0.00007 0.00000 -0.00014 -0.00014 2.64690 R42 2.04176 -0.00000 0.00000 -0.00000 -0.00000 2.04176 R43 2.61861 0.00009 0.00000 0.00019 0.00019 2.61880 R44 2.04952 0.00001 0.00000 0.00001 0.00001 2.04953 R45 2.62064 0.00009 0.00000 0.00018 0.00018 2.62082 R46 2.04766 0.00000 0.00000 0.00001 0.00001 2.04767 R47 2.64597 -0.00017 0.00000 -0.00037 -0.00037 2.64559 R48 2.04867 0.00001 0.00000 0.00001 0.00001 2.04868 R49 2.64398 -0.00018 0.00000 -0.00038 -0.00038 2.64361 R50 2.04885 0.00001 0.00000 0.00001 0.00001 2.04887 R51 2.71716 0.00050 0.00000 0.00107 0.00107 2.71823 A1 1.56071 -0.00001 0.00000 -0.00001 -0.00001 1.56070 A2 1.87651 0.00000 0.00000 0.00001 0.00001 1.87652 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0.00002 0.02014 D103 0.00807 -0.00001 0.00000 -0.00001 -0.00001 0.00806 D104 -3.12032 -0.00002 0.00000 -0.00003 -0.00003 -3.12036 D105 3.13689 -0.00004 0.00000 -0.00008 -0.00008 3.13682 D106 -0.00320 -0.00000 0.00000 -0.00001 -0.00001 -0.00321 D107 -0.00583 -0.00001 0.00000 -0.00002 -0.00002 -0.00585 D108 3.13726 0.00002 0.00000 0.00004 0.00004 3.13730 D109 -0.00479 0.00001 0.00000 0.00003 0.00003 -0.00476 D110 -3.13957 0.00000 0.00000 0.00000 0.00000 -3.13956 D111 3.12377 0.00002 0.00000 0.00005 0.00005 3.12382 D112 -0.01100 0.00001 0.00000 0.00002 0.00002 -0.01098 D113 0.00037 0.00002 0.00000 0.00004 0.00004 0.00041 D114 -3.13980 0.00002 0.00000 0.00004 0.00004 -3.13975 D115 3.14044 -0.00001 0.00000 -0.00003 -0.00003 3.14042 D116 0.00028 -0.00001 0.00000 -0.00002 -0.00002 0.00026 D117 -0.00078 -0.00001 0.00000 -0.00001 -0.00001 -0.00080 D118 -3.13893 -0.00001 0.00000 -0.00003 -0.00003 -3.13896 D119 3.13403 0.00001 0.00000 0.00002 0.00002 3.13404 D120 -0.00412 -0.00000 0.00000 -0.00000 -0.00000 -0.00412 D121 0.00299 -0.00001 0.00000 -0.00002 -0.00002 0.00297 D122 3.14113 -0.00000 0.00000 -0.00001 -0.00001 3.14113 D123 -3.14003 -0.00001 0.00000 -0.00002 -0.00002 -3.14005 D124 -0.00188 -0.00000 0.00000 -0.00001 -0.00001 -0.00189 Item Value Threshold Converged? Maximum Force 0.023292 0.000002 NO RMS Force 0.001445 0.000001 NO Maximum Displacement 0.044061 0.000006 NO RMS Displacement 0.003137 0.000004 NO Predicted change in Energy=-7.388856D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.756068 -1.546354 2.614630 2 9 0 -3.557233 -0.928728 1.739022 3 9 0 -6.936820 -0.988988 -1.496414 4 8 0 -0.783729 0.311184 -1.219013 5 7 0 -2.208476 2.003243 0.789184 6 7 0 1.569365 -1.034882 0.240383 7 7 0 -1.996440 2.746212 -0.316560 8 7 0 -3.836028 3.463298 0.770890 9 7 0 8.713404 0.768800 -1.745933 10 6 0 -1.506858 -0.177746 -0.115679 11 6 0 -0.866703 -1.536272 0.289859 12 6 0 -1.390740 0.833853 1.049885 13 6 0 -2.976111 -0.397007 -0.489947 14 6 0 -0.778871 -2.485601 -0.907755 15 6 0 0.498567 -1.346889 0.900145 16 6 0 -3.935048 -0.766591 0.451170 17 6 0 -3.419132 -0.234908 -1.803258 18 6 0 2.668516 -0.928483 1.068875 19 6 0 -5.269872 -0.971792 0.149247 20 6 0 -4.750249 -0.431540 -2.159899 21 6 0 -3.313640 2.434096 1.416241 22 6 0 2.414525 -1.167606 2.391973 23 6 0 -5.650904 -0.796681 -1.172540 24 6 0 3.973640 -0.572663 0.480636 25 6 0 -2.996401 3.610409 -0.282889 26 6 0 5.156797 -0.653825 1.226800 27 6 0 4.034987 -0.145583 -0.851934 28 6 0 6.374150 -0.308088 0.662008 29 6 0 5.248250 0.200374 -1.427903 30 6 0 6.421249 0.121104 -0.669737 31 6 0 7.682633 0.478052 -1.261826 32 1 0 -1.519153 -1.970453 1.054738 33 1 0 -0.346894 1.145131 1.137109 34 1 0 -1.723091 0.403999 1.994755 35 1 0 -0.117879 -2.064253 -1.665825 36 1 0 -1.767471 -2.643562 -1.344736 37 1 0 -0.379674 -3.450931 -0.589498 38 1 0 -1.022815 1.247614 -1.334291 39 1 0 -2.692924 0.044593 -2.557448 40 1 0 -5.980548 -1.254680 0.915445 41 1 0 -5.091406 -0.306410 -3.180320 42 1 0 -3.685352 1.975740 2.322161 43 1 0 3.093550 -1.136309 3.231048 44 1 0 -3.116557 4.370316 -1.041492 45 1 0 5.133268 -1.000967 2.254040 46 1 0 3.118507 -0.087880 -1.427157 47 1 0 7.287930 -0.373862 1.241654 48 1 0 5.293210 0.532330 -2.459068 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.444403 0.000000 3 F 8.740244 4.679026 0.000000 4 O 4.529707 4.240245 6.295072 0.000000 5 N 4.971963 3.364192 6.044389 2.987611 0.000000 6 N 2.561270 5.342208 8.681806 3.078763 4.878880 7 N 5.881691 4.490731 6.304849 2.866086 1.348936 8 N 7.041544 4.506096 5.880342 4.817890 2.186555 9 N 9.364489 12.868373 15.750606 9.522741 11.279989 10 C 3.801119 2.864947 5.661186 1.406882 2.463282 11 C 2.835145 3.115788 6.351111 2.386771 3.818095 12 C 3.566875 2.876680 6.369096 2.406147 1.450562 13 C 4.988844 2.364049 4.129240 2.416529 2.826064 14 C 3.955429 4.141084 6.364488 2.814056 5.007304 15 C 1.745151 4.162701 7.820266 2.980658 4.308571 16 C 5.224477 1.351885 3.585133 3.725846 3.281354 17 C 6.218515 3.612230 3.610667 2.754071 3.632597 18 C 2.535465 6.261712 9.942175 4.323101 5.697218 19 C 6.536068 2.337172 2.342479 4.862473 4.316538 20 C 7.372820 4.107562 2.352031 4.143693 4.591935 21 C 5.817443 3.387050 5.773083 4.225135 1.341724 22 C 1.715665 6.012096 10.129121 5.045282 5.830554 23 C 7.480238 3.588605 1.339946 4.991885 4.851623 24 C 3.981806 7.643582 11.095953 5.128601 6.704405 25 C 7.004916 5.000641 6.176892 4.081315 2.086419 26 C 4.699904 8.733399 12.400959 6.496390 7.842115 27 C 4.972981 8.060283 11.023032 4.854215 6.803790 28 C 6.075268 10.008871 13.502011 7.426773 8.889313 29 C 6.290694 9.425540 12.243170 6.036612 7.985523 30 C 6.757348 10.318641 13.429582 7.228384 8.952265 31 C 8.191607 11.718305 14.694748 8.468114 10.216011 32 H 2.791013 2.388976 6.068177 3.304037 4.041776 33 H 3.262466 3.869039 7.410602 2.537243 2.079158 34 H 3.214709 2.281586 6.427413 3.349525 2.060724 35 H 4.399353 4.971072 6.905277 2.507129 5.190586 36 H 4.821690 3.956445 5.429805 3.116742 5.132338 37 H 3.896634 4.677648 7.062565 3.835761 5.915513 38 H 5.154092 4.539272 6.324882 0.973320 2.546746 39 H 6.416935 4.489325 4.494968 2.346807 3.907805 40 H 6.953726 2.580113 2.608085 5.832218 4.985833 41 H 8.325374 5.190461 2.589788 4.773283 5.422429 42 H 5.675993 2.965198 5.826076 4.871353 2.128835 43 H 2.451924 6.819248 11.089586 6.077135 6.628045 44 H 7.960618 6.000443 6.597234 4.685099 3.127142 45 H 4.425760 8.706047 12.639346 6.985319 8.066740 46 H 4.903500 7.436210 10.095860 3.928107 6.136914 47 H 6.776801 10.870732 14.498928 8.466159 9.799852 48 H 7.116812 9.903989 12.361826 6.206112 8.306023 6 7 8 9 10 6 N 0.000000 7 N 5.227028 0.000000 8 N 7.052187 2.254073 0.000000 9 N 7.631253 10.984263 13.079869 0.000000 10 C 3.213193 2.971460 4.412283 10.392663 0.000000 11 C 2.487623 4.470315 5.834722 10.061623 1.555587 12 C 3.593005 2.427171 3.601563 10.484015 1.547694 13 C 4.647755 3.296914 4.151038 11.814457 1.531945 14 C 2.989484 5.404059 6.895902 10.069605 2.546280 15 C 1.295856 4.945594 6.476367 8.886024 2.533875 16 C 5.514978 4.085020 4.243110 12.929348 2.562062 17 C 5.449911 3.622347 4.525126 12.174118 2.551075 18 C 1.380526 6.097919 7.854020 6.880741 4.404602 19 C 6.840135 4.975529 4.702380 14.218065 3.854992 20 C 6.786965 4.591238 4.959343 13.523392 3.842243 21 C 6.104112 2.198870 1.322356 12.546807 3.526040 22 C 2.315437 6.489278 7.946232 7.781247 4.758717 23 C 7.361071 5.161385 5.021765 14.460735 4.321244 24 C 2.460062 6.876939 8.795689 5.405784 5.526971 25 C 6.534429 1.322079 1.355383 12.138154 4.073919 26 C 3.740039 8.069139 9.900983 4.848758 6.814191 27 C 2.839595 6.710232 8.809680 4.850043 5.590631 28 C 4.877700 8.963989 10.884987 3.525617 7.920358 29 C 4.224125 7.758989 9.899772 3.525839 6.891763 30 C 5.070049 8.824591 10.883813 2.613749 7.953060 31 C 6.474383 9.986116 12.071586 1.175323 9.283882 32 H 3.328274 4.935098 5.913894 10.956847 2.140987 33 H 3.037865 2.719856 4.205006 9.515386 2.159861 34 H 3.998558 3.301947 3.914290 11.092622 2.199799 35 H 2.745911 5.337609 7.093380 9.274921 2.809114 36 H 4.029259 5.491742 6.785907 11.029684 2.767444 37 H 3.213215 6.410382 7.848796 10.090963 3.494107 38 H 3.795890 2.056579 4.153940 9.756673 1.936742 39 H 5.211548 3.578465 4.906329 11.458069 2.723678 40 H 7.583219 5.779107 5.184513 15.069493 4.715602 41 H 7.523147 5.205616 5.603457 13.920716 4.717792 42 H 6.403881 3.226283 2.154525 13.104780 3.914895 43 H 3.358200 7.318981 8.673398 7.744839 5.769158 44 H 7.267547 2.101881 2.150592 12.386087 4.912548 45 H 4.093576 8.454706 10.128064 5.652365 7.098206 46 H 2.465227 5.952158 8.112203 5.669073 4.808540 47 H 5.843071 9.917783 11.776582 3.501903 8.901074 48 H 4.859034 7.913950 10.117618 3.501743 7.227490 11 12 13 14 15 11 C 0.000000 12 C 2.543570 0.000000 13 C 2.521037 2.529723 0.000000 14 C 1.530758 3.901988 3.060173 0.000000 15 C 1.507407 2.889211 3.861091 2.489380 0.000000 16 C 3.167519 3.064863 1.393504 3.842282 4.493915 17 C 3.548180 3.660198 1.395468 3.583089 4.888073 18 C 3.670701 4.425353 5.879984 4.268039 2.216351 19 C 4.441431 4.372547 2.449548 4.855715 5.829188 20 C 4.722677 4.815624 2.436698 4.643154 6.144250 21 C 4.797922 2.528347 3.429667 6.002452 5.393990 22 C 3.914237 4.504118 6.161026 4.777352 2.434869 23 C 5.057092 5.074131 2.789299 5.163261 6.512660 24 C 4.939013 5.574845 7.019396 5.307854 3.584905 25 C 5.599284 3.473283 4.012812 6.516842 6.179739 26 C 6.159474 6.716750 8.316091 6.568400 4.720821 27 C 5.221520 5.832215 7.024938 5.352759 4.125432 28 C 7.353698 7.857989 9.421374 7.640119 5.971456 29 C 6.584778 7.114557 8.299202 6.619003 5.511200 30 C 7.535380 8.030708 9.413349 7.661154 6.300610 31 C 8.919437 9.369989 10.722423 8.972494 7.721096 32 H 1.095100 2.807249 2.642823 2.159809 2.117528 33 H 2.859712 1.092756 3.455182 4.189306 2.642181 34 H 2.721162 1.089959 2.895758 4.203083 3.033075 35 H 2.159676 4.170645 3.511680 1.090466 2.734743 36 H 2.170109 4.238933 2.690443 1.092353 3.443222 37 H 2.162495 4.697787 4.009720 1.092020 2.723479 38 H 3.226803 2.447624 2.689436 3.765414 3.746833 39 H 3.733815 3.915541 2.133018 3.575887 4.906810 40 H 5.159657 5.044440 3.425984 5.647714 6.479789 41 H 5.603821 5.734959 3.423563 5.339605 6.998613 42 H 4.940573 2.861440 3.747119 6.227644 5.528759 43 H 4.949158 5.361704 7.157735 5.826313 3.494480 44 H 6.459266 4.456329 4.801176 7.244740 7.037436 45 H 6.335946 6.883258 8.582323 6.866911 4.840780 46 H 4.574701 5.226724 6.174002 4.605258 3.723645 47 H 8.291872 8.764398 10.409108 8.611195 6.867231 48 H 7.055512 7.555056 8.551187 6.955908 6.148527 16 17 18 19 20 16 C 0.000000 17 C 2.373037 0.000000 18 C 6.634367 6.766805 0.000000 19 C 1.383842 2.789357 7.991595 0.000000 20 C 2.755811 1.392024 8.106171 2.427764 0.000000 21 C 3.400279 4.183286 6.871229 4.127007 4.802550 22 C 6.651662 7.245788 1.368312 8.007379 8.520289 23 C 2.362520 2.386252 8.617079 1.386712 1.385418 24 C 7.911120 7.744890 1.475121 9.258058 9.115842 25 C 4.536301 4.156523 7.383772 5.133417 4.789206 26 C 9.125567 9.105125 2.508370 10.487023 10.472282 27 C 8.099704 7.515110 2.483885 9.394966 8.886671 28 C 10.321543 10.099072 3.779174 11.674188 11.477397 29 C 9.423318 8.686419 3.763409 10.700106 10.045154 30 C 10.454536 9.911847 4.267014 11.770618 11.283987 31 C 11.809064 11.137802 5.705425 13.109560 12.498417 32 H 2.765887 3.845801 4.315376 3.985616 4.810627 33 H 4.123111 4.470896 3.660222 5.449123 5.722385 34 H 2.940355 4.208285 4.681770 4.228281 5.207971 35 H 4.553722 3.776726 4.066024 5.570547 4.936468 36 H 3.383296 2.956322 5.333385 4.158558 3.801907 37 H 4.574862 4.588499 4.290035 5.532261 5.539387 38 H 3.965602 2.856595 4.912894 5.016388 4.170726 39 H 3.354501 1.083652 6.545390 3.872970 2.148799 40 H 2.153567 3.871967 8.656572 1.082656 3.413053 41 H 3.838834 2.167466 8.868991 3.400088 1.083191 42 H 3.329164 4.687955 7.097667 3.990013 5.197871 43 H 7.567405 8.280809 2.213332 8.914673 9.543804 44 H 5.411633 4.677598 8.123915 5.881559 5.193996 45 H 9.248764 9.496950 2.735850 10.613969 10.839327 46 H 7.330853 6.550099 2.671944 8.580866 7.910268 47 H 11.257635 11.132474 4.655797 12.619401 12.509662 48 H 9.763065 8.770613 4.633506 10.983825 10.094039 21 22 23 24 25 21 C 0.000000 22 C 6.836387 0.000000 23 C 4.754209 8.825785 0.000000 24 C 7.938539 2.537323 9.768061 0.000000 25 C 2.090788 7.698210 5.221140 8.164712 0.000000 26 C 9.017730 3.023517 11.071749 1.401146 9.324028 27 C 8.111824 3.767408 9.713042 1.400680 7.991978 28 C 10.096619 4.405698 12.173997 2.421847 10.200719 29 C 9.294334 4.949022 10.947643 2.421722 8.995203 30 C 10.221022 5.204678 12.117425 2.792035 10.050722 31 C 11.485476 6.619017 13.394630 4.230461 11.171917 32 H 4.769793 4.231617 4.838375 5.696857 5.926004 33 H 3.246680 3.814298 6.102264 4.695613 3.887657 34 H 2.643070 4.443826 5.186628 5.974878 4.134010 35 H 6.320377 4.866495 5.697757 4.855168 6.511542 36 H 5.982995 5.799184 4.303680 6.370319 6.461419 37 H 6.874932 4.680842 5.930501 5.327378 7.536829 38 H 3.771080 5.615482 5.062066 5.618890 3.253197 39 H 4.678163 7.214723 3.372737 7.352144 4.240372 40 H 4.579329 8.524375 2.162894 9.986994 5.831828 41 H 5.639077 9.387816 2.141163 9.780007 5.303359 42 H 1.081181 6.862507 4.874695 8.279235 3.151679 43 H 7.556018 1.079862 9.796551 2.942282 8.483312 44 H 3.135003 8.546937 5.756556 8.776150 1.080452 45 H 9.157064 2.727335 11.317312 2.161746 9.684643 46 H 7.471131 4.030776 8.801693 2.146145 7.237319 47 H 10.968519 5.069846 13.168923 3.406346 11.134007 48 H 9.628739 5.891453 11.099327 3.406484 9.106480 26 27 28 29 30 26 C 0.000000 27 C 2.416175 0.000000 28 C 1.385811 2.791077 0.000000 29 C 2.790244 1.386879 2.427737 0.000000 30 C 2.407531 2.408020 1.399989 1.398937 0.000000 31 C 3.722129 3.723204 2.455866 2.455790 1.438427 32 H 6.806718 6.149310 8.076009 7.528196 8.390375 33 H 5.790933 4.982280 6.892749 6.227158 7.079624 34 H 7.002971 6.446793 8.237025 7.768890 8.573786 35 H 6.178898 4.646505 7.116836 5.829278 6.966216 36 H 7.649663 6.336504 8.704450 7.570683 8.669149 37 H 6.463377 5.521180 7.553666 6.760805 7.682345 38 H 6.954298 5.268304 7.817960 6.358595 7.558091 39 H 8.742221 6.943322 9.628141 8.022617 9.307924 40 H 11.157886 10.230575 12.393499 11.562628 12.578161 41 H 11.161051 9.420100 12.092247 10.499347 11.790971 42 H 9.289673 8.612696 10.448232 9.850084 10.702079 43 H 2.916640 4.305646 4.248323 5.304270 5.279279 44 H 9.941606 8.460134 10.717411 9.354557 10.448145 45 H 1.084566 3.403671 2.134112 3.874679 3.386208 46 H 3.393878 1.083580 3.874572 2.149162 3.394917 47 H 2.149495 3.875160 1.084117 3.408309 2.156280 48 H 3.874428 2.150714 3.408203 1.084214 2.154828 31 32 33 34 35 31 C 0.000000 32 H 9.799719 0.000000 33 H 8.406734 3.329840 0.000000 34 H 9.953815 2.561883 1.782905 0.000000 35 H 8.214287 3.061672 4.267204 4.697746 0.000000 36 H 9.952679 2.504439 4.746766 4.521260 1.777598 37 H 8.993871 2.488722 4.909789 4.831523 1.774794 38 H 8.739696 4.038536 2.564214 3.504943 3.449244 39 H 10.465118 4.299540 4.512736 4.668222 3.445733 40 H 13.943650 4.520595 6.127502 4.694898 6.456721 41 H 12.941099 5.784959 6.577047 6.215434 5.488139 42 H 12.013289 4.676668 3.638621 2.535357 6.704658 43 H 6.622066 5.168089 4.628845 5.205862 5.929058 44 H 11.481323 6.866676 4.776940 5.185770 7.126397 45 H 4.587817 6.828831 5.990446 7.003629 6.638559 46 H 4.602049 5.586750 4.483836 5.949160 3.799633 47 H 2.673754 8.952583 7.785166 9.075832 8.133687 48 H 2.673139 8.063439 6.717053 8.311528 6.054037 36 37 38 39 40 36 H 0.000000 37 H 1.774320 0.000000 38 H 3.961802 4.800487 0.000000 39 H 3.090843 4.630620 2.394292 0.000000 40 H 4.978697 6.201464 5.991820 4.955559 0.000000 41 H 4.458720 6.229028 4.730354 2.502776 4.297100 42 H 6.201802 6.989565 4.581366 5.340864 4.205043 43 H 6.843913 5.658386 6.593169 8.269492 9.365644 44 H 7.148879 8.298598 3.771042 4.603201 6.608526 45 H 7.954213 6.669375 7.471920 9.246236 11.197013 46 H 5.514626 4.924334 4.352323 5.921810 9.467946 47 H 9.687169 8.462483 8.850602 10.687643 13.301683 48 H 7.821845 7.179365 6.455147 8.001619 11.902872 41 42 43 44 45 41 H 0.000000 42 H 6.120661 0.000000 43 H 10.430142 7.514283 0.000000 44 H 5.508754 4.167935 9.335039 0.000000 45 H 11.599941 9.307711 2.265681 10.381273 0.000000 46 H 8.397857 8.037936 4.774799 7.674652 4.294671 47 H 13.145583 11.273910 4.704449 11.660761 2.461860 48 H 10.443368 10.274151 6.324578 9.352211 4.958827 46 47 48 46 H 0.000000 47 H 4.958672 0.000000 48 H 2.485726 4.300632 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2893177 0.0616721 0.0598097 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3107.1410547377 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : TetraHydroFuran, Eps= 7.425700 Eps(inf)= 1.974025 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-44069.chk" B after Tr= 0.000418 0.000162 -0.000208 Rot= 1.000000 -0.000012 -0.000011 -0.000012 Ang= -0.00 deg. ExpMin= 1.17D-01 ExpMax= 2.19D+04 ExpMxC= 3.30D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 1009 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 1009 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= 41092203. Iteration 1 A*A^-1 deviation from unit magnitude is 3.44D-15 for 492. Iteration 1 A*A^-1 deviation from orthogonality is 2.44D-15 for 2297 1776. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 231. Iteration 1 A^-1*A deviation from orthogonality is 2.25D-15 for 1341 231. Error on total polarization charges = 0.00946 SCF Done: E(RM062X) = -1794.87932296 A.U. after 10 cycles NFock= 10 Conv=0.84D-08 -V/T= 2.0070 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000021006 0.000087374 0.000024750 2 9 0.000004077 0.000014709 -0.000001523 3 9 0.000000794 0.000008111 0.000004664 4 8 0.000039710 -0.000019627 0.000017794 5 7 0.000219087 0.000168061 0.000080298 6 7 -0.000011037 0.000066955 -0.000002065 7 7 -0.000040002 -0.000028588 -0.000016495 8 7 0.000071776 0.000064867 0.000069452 9 7 -0.036008048 -0.010120763 0.016928936 10 6 -0.000106094 0.000061486 -0.000032192 11 6 0.000024994 0.000025758 -0.000032495 12 6 -0.000172687 -0.000140351 0.000074979 13 6 0.000007002 0.000015695 0.000005296 14 6 0.000031526 0.000040200 -0.000025397 15 6 0.000038159 -0.000117610 -0.000025413 16 6 0.000003290 -0.000035792 0.000000422 17 6 0.000001952 0.000025631 0.000005740 18 6 0.000032262 -0.000066737 -0.000045638 19 6 0.000014967 0.000000287 0.000011456 20 6 -0.000005696 0.000020973 0.000002996 21 6 -0.000164214 -0.000138582 -0.000134023 22 6 0.000001427 -0.000032672 0.000011779 23 6 0.000000124 -0.000022036 -0.000005603 24 6 -0.000107044 -0.000019404 0.000037286 25 6 -0.000031579 -0.000038407 -0.000039212 26 6 0.000168033 0.000028090 -0.000005443 27 6 0.000110879 0.000006032 -0.000132572 28 6 -0.000010522 -0.000148880 0.000417473 29 6 -0.000382679 0.000056447 -0.000236280 30 6 0.000898667 0.000280168 -0.000406756 31 6 0.035235654 0.009884772 -0.016578392 32 1 -0.000002654 -0.000001713 -0.000003755 33 1 0.000002517 0.000014178 -0.000044079 34 1 0.000058419 0.000009866 0.000025281 35 1 0.000001254 0.000000978 -0.000000100 36 1 -0.000003049 -0.000020408 0.000015212 37 1 0.000002658 -0.000000685 -0.000007052 38 1 -0.000000106 0.000004415 0.000000528 39 1 0.000001795 -0.000023432 -0.000006808 40 1 -0.000011388 0.000006144 -0.000008203 41 1 0.000003011 -0.000007357 -0.000001449 42 1 0.000048211 0.000029509 0.000039594 43 1 -0.000005490 -0.000003170 0.000009525 44 1 0.000003380 0.000006849 0.000012190 45 1 0.000015725 0.000023731 -0.000006200 46 1 0.000009458 0.000025232 -0.000003498 47 1 -0.000008244 -0.000002248 -0.000009333 48 1 -0.000001281 0.000011943 0.000014322 ------------------------------------------------------------------- Cartesian Forces: Max 0.036008048 RMS 0.004788246 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.041056632 RMS 0.002547129 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 -- RFO/linear search Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 67 68 69 70 71 72 73 74 75 76 77 78 79 63 ITU= 0 0 0 0 0 0 0 0 0 0 0 -1 0 0 0 -1 0 0 -1 0 ITU= -1 -1 0 0 -1 0 -1 0 0 -1 -1 0 -1 0 0 -1 -1 0 0 -1 ITU= 0 -1 -1 0 0 -1 0 0 -1 -1 -1 0 -1 0 0 -1 -1 0 -1 -1 ITU= 0 0 0 0 0 -1 0 0 0 0 0 -1 1 1 0 1 0 0 0 Use linear search instead of GDIIS. Skip linear search -- no minimum in search direction. Steepest descent instead of Quadratic search. Steepest descent step scaled to max of 0.05000. Iteration 1 RMS(Cart)= 0.00314919 RMS(Int)= 0.00000033 Iteration 2 RMS(Cart)= 0.00000056 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29786 0.00002 0.00000 0.00003 0.00003 3.29789 R2 3.24214 -0.00004 0.00000 -0.00005 -0.00005 3.24209 R3 2.55469 -0.00000 0.00000 -0.00000 -0.00000 2.55469 R4 2.53213 -0.00000 0.00000 -0.00000 -0.00000 2.53213 R5 2.65862 0.00000 0.00000 0.00000 0.00000 2.65862 R6 1.83931 0.00000 0.00000 0.00000 0.00000 1.83931 R7 2.54912 -0.00000 0.00000 -0.00000 -0.00000 2.54912 R8 2.74117 -0.00000 0.00000 -0.00000 -0.00000 2.74116 R9 2.53549 0.00001 0.00000 0.00001 0.00001 2.53550 R10 2.44881 -0.00002 0.00000 -0.00003 -0.00003 2.44878 R11 2.60882 -0.00002 0.00000 -0.00002 -0.00002 2.60880 R12 2.49837 -0.00000 0.00000 -0.00000 -0.00000 2.49836 R13 2.49889 -0.00001 0.00000 -0.00001 -0.00001 2.49888 R14 2.56130 0.00000 0.00000 0.00000 0.00000 2.56131 R15 2.22104 -0.04106 0.00000 -0.05000 -0.05000 2.17104 R16 2.93963 0.00001 0.00000 0.00002 0.00002 2.93965 R17 2.92472 -0.00000 0.00000 -0.00000 -0.00000 2.92472 R18 2.89496 -0.00002 0.00000 -0.00003 -0.00003 2.89493 R19 2.89271 -0.00000 0.00000 -0.00000 -0.00000 2.89271 R20 2.84859 -0.00000 0.00000 -0.00000 -0.00000 2.84858 R21 2.06944 0.00000 0.00000 0.00000 0.00000 2.06944 R22 2.06501 0.00000 0.00000 0.00000 0.00000 2.06501 R23 2.05972 -0.00000 0.00000 -0.00000 -0.00000 2.05972 R24 2.63334 -0.00000 0.00000 -0.00000 -0.00000 2.63334 R25 2.63705 -0.00000 0.00000 -0.00000 -0.00000 2.63705 R26 2.06068 -0.00000 0.00000 -0.00000 -0.00000 2.06068 R27 2.06425 -0.00000 0.00000 -0.00000 -0.00000 2.06425 R28 2.06362 0.00000 0.00000 0.00000 0.00000 2.06362 R29 2.61508 -0.00000 0.00000 -0.00000 -0.00000 2.61508 R30 2.63054 -0.00000 0.00000 -0.00000 -0.00000 2.63054 R31 2.04781 0.00000 0.00000 0.00000 0.00000 2.04781 R32 2.58574 0.00001 0.00000 0.00001 0.00001 2.58575 R33 2.78757 -0.00008 0.00000 -0.00010 -0.00010 2.78748 R34 2.62051 0.00000 0.00000 0.00000 0.00000 2.62051 R35 2.04592 -0.00000 0.00000 -0.00000 -0.00000 2.04592 R36 2.61806 0.00000 0.00000 0.00000 0.00000 2.61806 R37 2.04693 -0.00000 0.00000 -0.00000 -0.00000 2.04693 R38 2.04314 0.00000 0.00000 0.00000 0.00000 2.04314 R39 2.04064 0.00000 0.00000 0.00001 0.00001 2.04065 R40 2.64778 0.00013 0.00000 0.00015 0.00015 2.64793 R41 2.64690 0.00012 0.00000 0.00015 0.00015 2.64705 R42 2.04176 -0.00000 0.00000 -0.00000 -0.00000 2.04176 R43 2.61880 -0.00016 0.00000 -0.00019 -0.00019 2.61861 R44 2.04953 -0.00001 0.00000 -0.00002 -0.00002 2.04952 R45 2.62082 -0.00015 0.00000 -0.00019 -0.00019 2.62063 R46 2.04767 -0.00001 0.00000 -0.00001 -0.00001 2.04766 R47 2.64559 0.00030 0.00000 0.00037 0.00037 2.64596 R48 2.04868 -0.00001 0.00000 -0.00001 -0.00001 2.04867 R49 2.64361 0.00031 0.00000 0.00038 0.00038 2.64399 R50 2.04887 -0.00001 0.00000 -0.00001 -0.00001 2.04885 R51 2.71823 -0.00088 0.00000 -0.00107 -0.00107 2.71716 A1 1.56070 0.00000 0.00000 0.00000 0.00000 1.56070 A2 1.87652 0.00000 0.00000 0.00000 0.00000 1.87652 A3 2.09755 0.00000 0.00000 0.00000 0.00000 2.09755 A4 1.91315 -0.00000 0.00000 -0.00000 -0.00000 1.91314 A5 2.26429 -0.00001 0.00000 -0.00001 -0.00001 2.26428 A6 1.95079 -0.00002 0.00000 -0.00003 -0.00003 1.95077 A7 1.79288 0.00000 0.00000 0.00000 0.00000 1.79288 A8 1.79178 0.00000 0.00000 0.00000 0.00000 1.79178 A9 1.87175 -0.00003 0.00000 -0.00004 -0.00004 1.87171 A10 1.90170 -0.00002 0.00000 -0.00002 -0.00002 1.90168 A11 1.92955 0.00002 0.00000 0.00002 0.00002 1.92957 A12 1.92156 -0.00001 0.00000 -0.00001 -0.00001 1.92155 A13 1.91068 0.00001 0.00000 0.00001 0.00001 1.91069 A14 1.92783 0.00003 0.00000 0.00004 0.00004 1.92786 A15 1.94041 -0.00000 0.00000 -0.00000 -0.00000 1.94041 A16 1.94824 0.00000 0.00000 0.00000 0.00000 1.94824 A17 1.85788 0.00001 0.00000 0.00001 0.00001 1.85789 A18 1.92058 -0.00001 0.00000 -0.00001 -0.00001 1.92057 A19 1.91214 0.00001 0.00000 0.00001 0.00001 1.91215 A20 1.88246 -0.00001 0.00000 -0.00001 -0.00001 1.88245 A21 1.92760 0.00000 0.00000 0.00001 0.00001 1.92760 A22 1.89992 -0.00003 0.00000 -0.00004 -0.00004 1.89988 A23 1.87742 0.00003 0.00000 0.00003 0.00003 1.87745 A24 1.89438 -0.00005 0.00000 -0.00006 -0.00006 1.89432 A25 1.95218 0.00005 0.00000 0.00006 0.00006 1.95224 A26 1.91178 -0.00000 0.00000 -0.00000 -0.00000 1.91178 A27 2.13288 -0.00001 0.00000 -0.00002 -0.00002 2.13286 A28 2.11505 0.00001 0.00000 0.00001 0.00001 2.11506 A29 2.03526 0.00001 0.00000 0.00001 0.00001 2.03527 A30 1.91669 0.00000 0.00000 0.00000 0.00000 1.91669 A31 1.92914 -0.00000 0.00000 -0.00000 -0.00000 1.92914 A32 1.91897 0.00000 0.00000 0.00000 0.00000 1.91897 A33 1.90325 0.00001 0.00000 0.00001 0.00001 1.90326 A34 1.89925 -0.00000 0.00000 -0.00000 -0.00000 1.89925 A35 1.89610 -0.00001 0.00000 -0.00001 -0.00001 1.89609 A36 1.98863 0.00001 0.00000 0.00001 0.00001 1.98864 A37 2.11417 -0.00001 0.00000 -0.00001 -0.00001 2.11416 A38 2.18039 0.00000 0.00000 0.00000 0.00000 2.18039 A39 2.07471 -0.00001 0.00000 -0.00001 -0.00001 2.07470 A40 2.04838 0.00001 0.00000 0.00001 0.00001 2.04839 A41 2.16006 -0.00000 0.00000 -0.00000 -0.00000 2.16006 A42 2.12738 -0.00000 0.00000 -0.00001 -0.00001 2.12738 A43 2.06259 0.00001 0.00000 0.00001 0.00001 2.06259 A44 2.09318 -0.00000 0.00000 -0.00000 -0.00000 2.09318 A45 2.00318 0.00003 0.00000 0.00004 0.00004 2.00322 A46 2.07568 -0.00002 0.00000 -0.00002 -0.00002 2.07565 A47 2.20431 -0.00001 0.00000 -0.00001 -0.00001 2.20430 A48 2.04236 -0.00000 0.00000 -0.00000 -0.00000 2.04236 A49 2.11473 0.00001 0.00000 0.00002 0.00002 2.11475 A50 2.12609 -0.00001 0.00000 -0.00002 -0.00002 2.12608 A51 2.06723 -0.00000 0.00000 -0.00000 -0.00000 2.06723 A52 2.12494 -0.00000 0.00000 -0.00000 -0.00000 2.12494 A53 2.09102 0.00000 0.00000 0.00000 0.00000 2.09102 A54 1.92542 -0.00000 0.00000 -0.00000 -0.00000 1.92542 A55 2.13962 -0.00001 0.00000 -0.00002 -0.00002 2.13961 A56 2.21813 0.00001 0.00000 0.00002 0.00002 2.21815 A57 1.92144 -0.00002 0.00000 -0.00002 -0.00002 1.92142 A58 2.10994 -0.00000 0.00000 -0.00000 -0.00000 2.10993 A59 2.25178 0.00002 0.00000 0.00002 0.00002 2.25181 A60 2.06685 -0.00000 0.00000 -0.00001 -0.00001 2.06685 A61 2.08225 0.00000 0.00000 0.00000 0.00000 2.08226 A62 2.13408 0.00000 0.00000 0.00000 0.00000 2.13408 A63 2.11855 -0.00004 0.00000 -0.00004 -0.00004 2.11851 A64 2.08482 -0.00006 0.00000 -0.00007 -0.00007 2.08475 A65 2.07982 0.00009 0.00000 0.00011 0.00011 2.07993 A66 2.00138 -0.00000 0.00000 -0.00000 -0.00000 2.00137 A67 2.12465 0.00000 0.00000 0.00000 0.00000 2.12466 A68 2.15715 -0.00000 0.00000 -0.00000 -0.00000 2.15715 A69 2.10631 0.00001 0.00000 0.00001 0.00001 2.10633 A70 2.09973 0.00001 0.00000 0.00002 0.00002 2.09974 A71 2.07707 -0.00002 0.00000 -0.00003 -0.00003 2.07704 A72 2.10538 0.00001 0.00000 0.00001 0.00001 2.10539 A73 2.07628 0.00001 0.00000 0.00001 0.00001 2.07630 A74 2.10153 -0.00002 0.00000 -0.00003 -0.00003 2.10150 A75 2.08716 -0.00009 0.00000 -0.00011 -0.00011 2.08705 A76 2.10293 0.00005 0.00000 0.00006 0.00006 2.10299 A77 2.09307 0.00005 0.00000 0.00006 0.00006 2.09312 A78 2.08785 -0.00009 0.00000 -0.00011 -0.00011 2.08773 A79 2.10323 0.00005 0.00000 0.00006 0.00006 2.10329 A80 2.09211 0.00005 0.00000 0.00006 0.00006 2.09217 A81 2.09983 0.00007 0.00000 0.00009 0.00009 2.09992 A82 2.09109 -0.00004 0.00000 -0.00005 -0.00005 2.09104 A83 2.09226 -0.00003 0.00000 -0.00004 -0.00004 2.09222 A84 3.14162 -0.00002 0.00000 -0.00002 -0.00002 3.14159 A85 3.14262 -0.00007 0.00000 -0.00008 -0.00008 3.14254 D1 0.00714 -0.00004 0.00000 -0.00005 -0.00005 0.00709 D2 -3.13767 -0.00000 0.00000 -0.00000 -0.00000 -3.13767 D3 -0.00695 0.00004 0.00000 0.00004 0.00004 -0.00691 D4 3.12739 -0.00001 0.00000 -0.00001 -0.00001 3.12738 D5 -2.89385 0.00001 0.00000 0.00002 0.00002 -2.89384 D6 -0.81435 -0.00002 0.00000 -0.00003 -0.00003 -0.81438 D7 1.30738 0.00001 0.00000 0.00001 0.00001 1.30740 D8 3.03074 -0.00001 0.00000 -0.00001 -0.00001 3.03073 D9 0.01348 0.00003 0.00000 0.00003 0.00003 0.01351 D10 -1.02406 0.00009 0.00000 0.00011 0.00011 -1.02395 D11 1.05413 0.00001 0.00000 0.00001 0.00001 1.05414 D12 3.12422 0.00000 0.00000 0.00001 0.00001 3.12423 D13 1.96504 0.00005 0.00000 0.00006 0.00006 1.96510 D14 -2.23996 -0.00003 0.00000 -0.00004 -0.00004 -2.24000 D15 -0.16987 -0.00004 0.00000 -0.00004 -0.00004 -0.16991 D16 -0.01881 -0.00006 0.00000 -0.00008 -0.00008 -0.01889 D17 3.12689 0.00003 0.00000 0.00003 0.00003 3.12692 D18 -3.02055 -0.00002 0.00000 -0.00003 -0.00003 -3.02058 D19 0.12516 0.00006 0.00000 0.00008 0.00008 0.12524 D20 -0.00513 0.00003 0.00000 0.00004 0.00004 -0.00510 D21 3.13982 -0.00001 0.00000 -0.00001 -0.00001 3.13981 D22 -0.00046 -0.00000 0.00000 -0.00000 -0.00000 -0.00046 D23 -3.13693 0.00004 0.00000 0.00004 0.00004 -3.13689 D24 -0.00418 0.00001 0.00000 0.00002 0.00002 -0.00416 D25 3.13260 -0.00003 0.00000 -0.00003 -0.00003 3.13257 D26 0.01500 0.00007 0.00000 0.00008 0.00008 0.01508 D27 -3.13094 -0.00003 0.00000 -0.00003 -0.00003 -3.13097 D28 -0.00662 -0.00005 0.00000 -0.00006 -0.00006 -0.00668 D29 3.13989 -0.00001 0.00000 -0.00001 -0.00001 3.13988 D30 -0.92689 0.00001 0.00000 0.00001 0.00001 -0.92688 D31 1.22499 0.00000 0.00000 0.00000 0.00000 1.22499 D32 -3.00829 -0.00001 0.00000 -0.00001 -0.00001 -3.00829 D33 -2.99357 0.00005 0.00000 0.00006 0.00006 -2.99351 D34 -0.84169 0.00004 0.00000 0.00005 0.00005 -0.84164 D35 1.20822 0.00004 0.00000 0.00004 0.00004 1.20826 D36 1.16714 0.00001 0.00000 0.00002 0.00002 1.16716 D37 -2.96416 0.00001 0.00000 0.00001 0.00001 -2.96415 D38 -0.91425 -0.00000 0.00000 -0.00000 -0.00000 -0.91425 D39 1.29088 -0.00002 0.00000 -0.00003 -0.00003 1.29085 D40 -0.79066 0.00004 0.00000 0.00005 0.00005 -0.79061 D41 -2.90190 0.00005 0.00000 0.00006 0.00006 -2.90184 D42 -2.94413 -0.00008 0.00000 -0.00009 -0.00009 -2.94422 D43 1.25751 -0.00001 0.00000 -0.00001 -0.00001 1.25750 D44 -0.85373 -0.00000 0.00000 -0.00001 -0.00001 -0.85373 D45 -0.83190 -0.00005 0.00000 -0.00006 -0.00006 -0.83196 D46 -2.91344 0.00001 0.00000 0.00002 0.00002 -2.91342 D47 1.25851 0.00002 0.00000 0.00002 0.00002 1.25853 D48 -3.04261 -0.00000 0.00000 -0.00000 -0.00000 -3.04261 D49 0.09991 0.00001 0.00000 0.00001 0.00001 0.09992 D50 1.18231 0.00002 0.00000 0.00003 0.00003 1.18234 D51 -1.95835 0.00003 0.00000 0.00004 0.00004 -1.95832 D52 -0.93638 0.00001 0.00000 0.00001 0.00001 -0.93637 D53 2.20614 0.00002 0.00000 0.00002 0.00002 2.20616 D54 1.10792 -0.00001 0.00000 -0.00001 -0.00001 1.10791 D55 -0.99273 -0.00002 0.00000 -0.00002 -0.00002 -0.99275 D56 -3.08596 -0.00001 0.00000 -0.00001 -0.00001 -3.08597 D57 -1.05972 -0.00000 0.00000 -0.00001 -0.00001 -1.05973 D58 3.12281 -0.00002 0.00000 -0.00002 -0.00002 3.12279 D59 1.02958 -0.00001 0.00000 -0.00001 -0.00001 1.02957 D60 -3.12661 0.00001 0.00000 0.00001 0.00001 -3.12660 D61 1.05593 -0.00001 0.00000 -0.00001 -0.00001 1.05592 D62 -1.03730 0.00000 0.00000 0.00000 0.00000 -1.03730 D63 1.85892 -0.00001 0.00000 -0.00001 -0.00001 1.85891 D64 -1.28626 0.00003 0.00000 0.00003 0.00003 -1.28622 D65 -2.26116 -0.00002 0.00000 -0.00002 -0.00002 -2.26118 D66 0.87685 0.00002 0.00000 0.00003 0.00003 0.87688 D67 -0.17611 -0.00001 0.00000 -0.00002 -0.00002 -0.17612 D68 2.96190 0.00003 0.00000 0.00003 0.00003 2.96193 D69 0.00745 0.00001 0.00000 0.00002 0.00002 0.00747 D70 3.14052 0.00000 0.00000 0.00000 0.00000 3.14052 D71 -3.13503 0.00001 0.00000 0.00001 0.00001 -3.13502 D72 -0.00196 -0.00001 0.00000 -0.00001 -0.00001 -0.00196 D73 3.14051 -0.00001 0.00000 -0.00001 -0.00001 3.14051 D74 0.00749 0.00001 0.00000 0.00001 0.00001 0.00750 D75 -0.00020 0.00000 0.00000 0.00000 0.00000 -0.00020 D76 -3.13323 0.00002 0.00000 0.00002 0.00002 -3.13321 D77 3.13582 -0.00001 0.00000 -0.00001 -0.00001 3.13581 D78 -0.00403 -0.00000 0.00000 -0.00001 -0.00001 -0.00404 D79 0.00263 0.00001 0.00000 0.00001 0.00001 0.00264 D80 -3.13722 0.00001 0.00000 0.00001 0.00001 -3.13721 D81 0.00153 0.00000 0.00000 0.00000 0.00000 0.00153 D82 -3.14010 0.00001 0.00000 0.00001 0.00001 -3.14009 D83 3.13441 -0.00001 0.00000 -0.00002 -0.00002 3.13439 D84 -0.00722 -0.00001 0.00000 -0.00001 -0.00001 -0.00723 D85 0.00578 -0.00003 0.00000 -0.00003 -0.00003 0.00575 D86 -3.12780 0.00002 0.00000 0.00002 0.00002 -3.12778 D87 -3.14137 -0.00007 0.00000 -0.00008 -0.00008 -3.14146 D88 0.00823 -0.00002 0.00000 -0.00002 -0.00002 0.00821 D89 -2.96484 -0.00002 0.00000 -0.00003 -0.00003 -2.96487 D90 0.17565 0.00000 0.00000 0.00000 0.00000 0.17565 D91 0.18252 0.00002 0.00000 0.00002 0.00002 0.18254 D92 -2.96018 0.00004 0.00000 0.00005 0.00005 -2.96013 D93 3.14088 0.00000 0.00000 0.00000 0.00000 3.14088 D94 -0.00117 -0.00000 0.00000 -0.00001 -0.00001 -0.00117 D95 -0.00247 -0.00000 0.00000 -0.00000 -0.00000 -0.00247 D96 3.13867 -0.00001 0.00000 -0.00001 -0.00001 3.13866 D97 3.14031 -0.00000 0.00000 -0.00001 -0.00001 3.14031 D98 -0.00082 0.00000 0.00000 0.00000 0.00000 -0.00082 D99 -0.00125 -0.00001 0.00000 -0.00001 -0.00001 -0.00126 D100 3.14081 -0.00001 0.00000 -0.00001 -0.00001 3.14080 D101 -3.13463 0.00002 0.00000 0.00002 0.00002 -3.13461 D102 0.02014 0.00001 0.00000 0.00001 0.00001 0.02015 D103 0.00806 -0.00001 0.00000 -0.00001 -0.00001 0.00805 D104 -3.12036 -0.00001 0.00000 -0.00002 -0.00002 -3.12038 D105 3.13682 -0.00003 0.00000 -0.00004 -0.00004 3.13678 D106 -0.00321 -0.00000 0.00000 -0.00001 -0.00001 -0.00322 D107 -0.00585 -0.00001 0.00000 -0.00001 -0.00001 -0.00586 D108 3.13730 0.00002 0.00000 0.00002 0.00002 3.13732 D109 -0.00476 0.00001 0.00000 0.00002 0.00002 -0.00475 D110 -3.13956 0.00000 0.00000 0.00000 0.00000 -3.13956 D111 3.12382 0.00002 0.00000 0.00003 0.00003 3.12385 D112 -0.01098 0.00001 0.00000 0.00001 0.00001 -0.01097 D113 0.00041 0.00002 0.00000 0.00002 0.00002 0.00043 D114 -3.13975 0.00002 0.00000 0.00002 0.00002 -3.13973 D115 3.14042 -0.00001 0.00000 -0.00001 -0.00001 3.14040 D116 0.00026 -0.00001 0.00000 -0.00001 -0.00001 0.00024 D117 -0.00080 -0.00001 0.00000 -0.00001 -0.00001 -0.00081 D118 -3.13896 -0.00002 0.00000 -0.00002 -0.00002 -3.13898 D119 3.13404 0.00001 0.00000 0.00001 0.00001 3.13405 D120 -0.00412 -0.00000 0.00000 -0.00000 -0.00000 -0.00412 D121 0.00297 -0.00001 0.00000 -0.00001 -0.00001 0.00295 D122 3.14113 -0.00000 0.00000 -0.00000 -0.00000 3.14113 D123 -3.14005 -0.00001 0.00000 -0.00001 -0.00001 -3.14006 D124 -0.00189 -0.00000 0.00000 -0.00000 -0.00000 -0.00189 Item Value Threshold Converged? Maximum Force 0.041057 0.000002 NO RMS Force 0.002547 0.000001 NO Maximum Displacement 0.044638 0.000006 NO RMS Displacement 0.003149 0.000004 NO Predicted change in Energy=-1.993871D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.756808 -1.546288 2.614306 2 9 0 -3.556517 -0.928678 1.739032 3 9 0 -6.936389 -0.989109 -1.496107 4 8 0 -0.783286 0.311180 -1.219234 5 7 0 -2.207794 2.003303 0.789035 6 7 0 1.569912 -1.034757 0.239996 7 7 0 -1.995876 2.746183 -0.316789 8 7 0 -3.835239 3.463479 0.770898 9 7 0 8.689783 0.763090 -1.735472 10 6 0 -1.506350 -0.177737 -0.115850 11 6 0 -0.866115 -1.536251 0.289634 12 6 0 -1.390106 0.833871 1.049693 13 6 0 -2.975616 -0.397025 -0.490001 14 6 0 -0.778329 -2.485559 -0.907997 15 6 0 0.499192 -1.346833 0.899821 16 6 0 -3.934460 -0.766603 0.451212 17 6 0 -3.418744 -0.234971 -1.803281 18 6 0 2.669090 -0.928339 1.068433 19 6 0 -5.269305 -0.971834 0.149408 20 6 0 -4.749887 -0.431642 -2.159803 21 6 0 -3.312863 2.434248 1.416206 22 6 0 2.415220 -1.167514 2.391553 23 6 0 -5.650449 -0.796772 -1.172355 24 6 0 3.974098 -0.572394 0.480140 25 6 0 -2.995772 3.610449 -0.283030 26 6 0 5.157350 -0.653509 1.226311 27 6 0 4.035223 -0.145207 -0.852488 28 6 0 6.374579 -0.307660 0.661567 29 6 0 5.248272 0.200924 -1.428564 30 6 0 6.421473 0.121687 -0.670340 31 6 0 7.682278 0.478677 -1.262259 32 1 0 -1.518486 -1.970461 1.054565 33 1 0 -0.346234 1.145116 1.136743 34 1 0 -1.722325 0.404079 1.994637 35 1 0 -0.117409 -2.064176 -1.666110 36 1 0 -1.766956 -2.643567 -1.344900 37 1 0 -0.379068 -3.450878 -0.589783 38 1 0 -1.022375 1.247612 -1.334511 39 1 0 -2.692604 0.044506 -2.557545 40 1 0 -5.979926 -1.254706 0.915662 41 1 0 -5.091129 -0.306558 -3.180200 42 1 0 -3.684446 1.975979 2.322223 43 1 0 3.094292 -1.136195 3.230594 44 1 0 -3.115976 4.370331 -1.041651 45 1 0 5.133892 -1.000706 2.253526 46 1 0 3.118668 -0.087559 -1.427590 47 1 0 7.288399 -0.373379 1.241144 48 1 0 5.293102 0.532969 -2.459700 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.444359 0.000000 3 F 8.740208 4.679028 0.000000 4 O 4.529692 4.240212 6.295084 0.000000 5 N 4.971929 3.364233 6.044503 2.987583 0.000000 6 N 2.561279 5.342157 8.681780 3.078708 4.878762 7 N 5.881657 4.490724 6.304908 2.866011 1.348935 8 N 7.041507 4.506219 5.880644 4.817887 2.186554 9 N 9.337338 12.841578 15.725926 9.497882 11.254708 10 C 3.801128 2.864905 5.661161 1.406883 2.463286 11 C 2.835151 3.115792 6.351099 2.386744 3.818108 12 C 3.566850 2.876648 6.369114 2.406131 1.450561 13 C 4.988839 2.364040 4.129230 2.416536 2.826138 14 C 3.955439 4.141131 6.364506 2.814009 5.007312 15 C 1.745167 4.162680 7.820249 2.980629 4.308533 16 C 5.224451 1.351884 3.585127 3.725843 3.281444 17 C 6.218510 3.612227 3.610665 2.754093 3.632681 18 C 2.535430 6.261620 9.942122 4.323047 5.697069 19 C 6.536035 2.337179 2.342475 4.862476 4.316644 20 C 7.372804 4.107565 2.352032 4.143715 4.592041 21 C 5.817417 3.387160 5.773290 4.225130 1.341728 22 C 1.715640 6.012028 10.129083 5.045271 5.830472 23 C 7.480209 3.588610 1.339944 4.991896 4.851736 24 C 3.981719 7.643423 11.095852 5.128477 6.704135 25 C 7.004881 5.000685 6.177050 4.081268 2.086421 26 C 4.699825 8.733274 12.400915 6.496343 7.841888 27 C 4.972896 8.060045 11.022825 4.853949 6.803379 28 C 6.075092 10.008660 13.501918 7.426669 8.888978 29 C 6.290532 9.425178 12.242822 6.036196 7.984938 30 C 6.757179 10.318364 13.429379 7.228122 8.951788 31 C 8.190871 11.717461 14.694029 8.467330 10.214980 32 H 2.790999 2.389012 6.068168 3.304023 4.041838 33 H 3.262446 3.869017 7.410598 2.537143 2.079133 34 H 3.214658 2.281631 6.427498 3.349536 2.060746 35 H 4.399367 4.971097 6.905299 2.507071 5.190552 36 H 4.821693 3.956515 5.429837 3.116717 5.132389 37 H 3.896648 4.677719 7.062591 3.835711 5.915528 38 H 5.154079 4.539248 6.324918 0.973322 2.546711 39 H 6.416940 4.489321 4.494966 2.346846 3.907880 40 H 6.953704 2.580144 2.608063 5.832225 4.985943 41 H 8.325359 5.190463 2.589793 4.773311 5.422537 42 H 5.675951 2.965386 5.826365 4.871366 2.128829 43 H 2.451901 6.819170 11.089540 6.077127 6.627954 44 H 7.960582 6.000481 6.597399 4.685049 3.127144 45 H 4.425685 8.705924 12.639287 6.985278 8.066546 46 H 4.903386 7.435931 10.095626 3.927805 6.136476 47 H 6.776649 10.870532 14.498836 8.466061 9.799526 48 H 7.116657 9.903611 12.361459 6.205678 8.305396 6 7 8 9 10 6 N 0.000000 7 N 5.226888 0.000000 8 N 7.052067 2.254071 0.000000 9 N 7.604426 10.960320 13.055657 0.000000 10 C 3.213176 2.971417 4.412312 10.366748 0.000000 11 C 2.487608 4.470273 5.834776 10.035099 1.555595 12 C 3.592922 2.427172 3.601561 10.457835 1.547694 13 C 4.647733 3.296915 4.151181 11.788918 1.531932 14 C 2.989474 5.403987 6.895973 10.044082 2.546282 15 C 1.295841 4.945531 6.476342 8.859026 2.533884 16 C 5.514947 4.085045 4.243304 12.903219 2.562038 17 C 5.449892 3.622360 4.525306 12.149780 2.551068 18 C 1.380516 6.097775 7.853846 6.853580 4.404570 19 C 6.840106 4.975573 4.702637 14.192211 3.854968 20 C 6.786946 4.591279 4.959592 13.499339 3.842231 21 C 6.104012 2.198870 1.322352 12.521556 3.526067 22 C 2.315462 6.489214 7.946123 7.754334 4.758723 23 C 7.361045 5.161436 5.022046 14.435807 4.321222 24 C 2.459991 6.876673 8.795372 5.378675 5.526868 25 C 6.534292 1.322078 1.355386 12.114836 4.073903 26 C 3.740036 8.068934 9.900689 4.822551 6.814151 27 C 2.839468 6.709788 8.809210 4.823857 5.590414 28 C 4.877624 8.963685 10.884569 3.500353 7.920247 29 C 4.223900 7.758354 9.899094 3.500603 6.891409 30 C 5.069883 8.824100 10.883239 2.586723 7.952830 31 C 6.473659 9.985096 12.070458 1.148864 9.283104 32 H 3.328253 4.935103 5.914010 10.930021 2.140999 33 H 3.037700 2.719832 4.204974 9.489213 2.159816 34 H 3.998479 3.301964 3.914316 11.065920 2.199843 35 H 2.745906 5.337495 7.093393 9.250129 2.809112 36 H 4.029250 5.491704 6.786045 11.004602 2.767453 37 H 3.213207 6.410316 7.848879 10.065495 3.494113 38 H 3.795818 2.056496 4.153916 9.732499 1.936746 39 H 5.211534 3.578474 4.906478 11.434636 2.723685 40 H 7.583202 5.779161 5.184776 15.043283 4.715586 41 H 7.523131 5.205665 5.603714 13.897659 4.717783 42 H 6.403787 3.226278 2.154531 13.078897 3.914945 43 H 3.358228 7.318919 8.673264 7.718718 5.769162 44 H 7.267403 2.101882 2.150594 12.364042 4.912528 45 H 4.093582 8.454542 10.127806 5.627383 7.098172 46 H 2.465091 5.951683 8.111723 5.644087 4.808284 47 H 5.843014 9.917489 11.776160 3.480758 8.900974 48 H 4.858834 7.913253 10.116880 3.480647 7.227122 11 12 13 14 15 11 C 0.000000 12 C 2.543567 0.000000 13 C 2.521043 2.529744 0.000000 14 C 1.530756 3.901979 3.060190 0.000000 15 C 1.507405 2.889183 3.861091 2.489370 0.000000 16 C 3.167524 3.064871 1.393503 3.842320 4.493905 17 C 3.548173 3.660226 1.395467 3.583081 4.888068 18 C 3.670662 4.425247 5.879942 4.268010 2.216309 19 C 4.441430 4.372559 2.449542 4.855752 5.829176 20 C 4.722667 4.815653 2.436694 4.643152 6.144241 21 C 4.797978 2.528346 3.429791 6.002523 5.393977 22 C 3.914229 4.504069 6.161016 4.777346 2.434868 23 C 5.057083 5.074152 2.789290 5.163278 6.512646 24 C 4.938925 5.574644 7.019291 5.307795 3.584810 25 C 5.599277 3.473284 4.012866 6.516821 6.179689 26 C 6.159442 6.716597 8.316047 6.568406 4.720776 27 C 5.221356 5.831902 7.024718 5.352627 4.125289 28 C 7.353600 7.857740 9.421265 7.640084 5.971334 29 C 6.584505 7.114101 8.298841 6.618769 5.510961 30 C 7.535201 8.030348 9.413122 7.661029 6.300427 31 C 8.918707 9.369068 10.721657 8.971849 7.720350 32 H 1.095101 2.807273 2.642842 2.159817 2.117517 33 H 2.859651 1.092758 3.455162 4.189210 2.642099 34 H 2.721215 1.089958 2.895847 4.203144 3.033059 35 H 2.159676 4.170614 3.511690 1.090465 2.734736 36 H 2.170107 4.238947 2.690476 1.092352 3.443213 37 H 2.162495 4.697782 4.009742 1.092021 2.723465 38 H 3.226787 2.447618 2.689457 3.765374 3.746805 39 H 3.733802 3.915580 2.133023 3.575847 4.906807 40 H 5.159674 5.044459 3.425986 5.647773 6.479792 41 H 5.603805 5.734993 3.423559 5.339588 6.998602 42 H 4.940665 2.861423 3.747291 6.227774 5.528755 43 H 4.949153 5.361652 7.157721 5.826312 3.494483 44 H 6.459249 4.456332 4.801219 7.244701 7.037380 45 H 6.335911 6.883127 8.582277 6.866905 4.840741 46 H 4.574502 5.226376 6.173746 4.605103 3.723476 47 H 8.291788 8.764163 10.409007 8.611168 6.867129 48 H 7.055244 7.554578 8.550807 6.955686 6.148302 16 17 18 19 20 16 C 0.000000 17 C 2.373042 0.000000 18 C 6.634305 6.766773 0.000000 19 C 1.383841 2.789361 7.991534 0.000000 20 C 2.755815 1.392023 8.106135 2.427768 0.000000 21 C 3.400447 4.183423 6.871077 4.127206 4.802728 22 C 6.651624 7.245785 1.368320 8.007336 8.520276 23 C 2.362519 2.386251 8.617028 1.386713 1.385419 24 C 7.910995 7.744803 1.475070 9.257938 9.115756 25 C 4.536389 4.156600 7.383612 5.133544 4.789331 26 C 9.125490 9.105107 2.508365 10.486952 10.472264 27 C 8.099482 7.514898 2.483858 9.394751 8.886465 28 C 10.321394 10.099007 3.779078 11.674051 11.477336 29 C 9.422963 8.686056 3.763298 10.699755 10.044800 30 C 10.454295 9.911641 4.266880 11.770389 11.283791 31 C 11.808272 11.137086 5.704723 13.108786 12.497719 32 H 2.765907 3.845801 4.315322 3.985625 4.810622 33 H 4.123105 4.470872 3.660063 5.449123 5.722372 34 H 2.940442 4.208372 4.681636 4.228366 5.208064 35 H 4.553748 3.776720 4.066009 5.570578 4.936471 36 H 3.383354 2.956323 5.333356 4.158616 3.801914 37 H 4.574912 4.588492 4.290006 5.532312 5.539387 38 H 3.965615 2.856638 4.912822 5.016410 4.170772 39 H 3.354507 1.083652 6.545373 3.872974 2.148797 40 H 2.153576 3.871971 8.656520 1.082656 3.413050 41 H 3.838838 2.167465 8.868963 3.400092 1.083191 42 H 3.329406 4.688143 7.097498 3.990302 5.198111 43 H 7.567359 8.280805 2.213354 8.914621 9.543789 44 H 5.411713 4.677666 8.123753 5.881681 5.194118 45 H 9.248684 9.496926 2.735860 10.613889 10.839298 46 H 7.330594 6.549857 2.671921 8.580615 7.910037 47 H 11.257495 11.132412 4.655731 12.619269 12.509603 48 H 9.762694 8.770227 4.633420 10.983456 10.093663 21 22 23 24 25 21 C 0.000000 22 C 6.836295 0.000000 23 C 4.754412 8.825752 0.000000 24 C 7.938257 2.537275 9.767957 0.000000 25 C 2.090789 7.698128 5.221284 8.164417 0.000000 26 C 9.017473 3.023452 11.071704 1.401226 9.323779 27 C 8.111407 3.767402 9.712831 1.400757 7.991504 28 C 10.096241 4.405533 12.173898 2.421840 10.200359 29 C 9.293734 4.948949 10.947290 2.421712 8.994519 30 C 10.220514 5.204545 12.117214 2.791952 10.050173 31 C 11.484405 6.618321 13.393896 4.229811 11.170838 32 H 4.769909 4.231584 4.838372 5.696756 5.926052 33 H 3.246667 3.814241 6.102259 4.695342 3.887631 34 H 2.643100 4.443729 5.186717 5.974649 4.134035 35 H 6.320396 4.866502 5.697774 4.855124 6.511471 36 H 5.983121 5.799173 4.303712 6.370261 6.461445 37 H 6.875016 4.680829 5.930525 5.327331 7.536815 38 H 3.771058 5.615464 5.062101 5.618729 3.253138 39 H 4.678278 7.214737 3.372736 7.352075 4.240434 40 H 4.579535 8.524338 2.162885 9.986882 5.831961 41 H 5.639254 9.387809 2.141166 9.779934 5.303495 42 H 1.081181 6.862382 4.874976 8.278936 3.151684 43 H 7.555905 1.079865 9.796512 2.942266 8.483222 44 H 3.135003 8.546856 5.756699 8.775849 1.080451 45 H 9.156838 2.727280 11.317255 2.161821 9.684437 46 H 7.470694 4.030756 8.801451 2.146219 7.236827 47 H 10.968144 5.069711 13.168828 3.406366 11.133651 48 H 9.628091 5.891392 11.098954 3.406502 9.105724 26 27 28 29 30 26 C 0.000000 27 C 2.416390 0.000000 28 C 1.385711 2.791297 0.000000 29 C 2.790463 1.386780 2.428143 0.000000 30 C 2.407534 2.408028 1.400184 1.399137 0.000000 31 C 3.721570 3.722654 2.455505 2.455441 1.437859 32 H 6.806661 6.149153 8.075879 7.527938 8.390192 33 H 5.790726 4.981881 6.892436 6.226620 7.079182 34 H 7.002766 6.446486 8.236716 7.768448 8.573406 35 H 6.178929 4.646373 7.116835 5.829034 6.966099 36 H 7.649671 6.336368 8.704423 7.570439 8.669027 37 H 6.463388 5.521090 7.553638 6.760633 7.682257 38 H 6.954212 5.267978 7.817808 6.358098 7.557758 39 H 8.742228 6.943116 9.628110 8.022254 9.307733 40 H 11.157816 10.230374 12.393355 11.562295 12.577939 41 H 11.161050 9.419904 12.092214 10.498999 11.790793 42 H 9.289380 8.612289 10.447812 9.849501 10.701562 43 H 2.916564 4.305689 4.248135 5.304269 5.279175 44 H 9.941355 8.459641 10.717052 9.353839 10.447573 45 H 1.084558 3.403861 2.133998 3.874891 3.386240 46 H 3.394070 1.083577 3.874787 2.149054 3.394957 47 H 2.149434 3.875372 1.084110 3.408707 2.156484 48 H 3.874639 2.150654 3.408600 1.084206 2.155036 31 32 33 34 35 31 C 0.000000 32 H 9.798979 0.000000 33 H 8.405733 3.329827 0.000000 34 H 9.952862 2.561977 1.782903 0.000000 35 H 8.213666 3.061678 4.267072 4.697776 0.000000 36 H 9.952048 2.504445 4.746696 4.521354 1.777604 37 H 8.993271 2.488732 4.909698 4.831589 1.774792 38 H 8.738848 4.038539 2.564131 3.504953 3.449182 39 H 10.464436 4.299533 4.512711 4.668307 3.445696 40 H 13.942875 4.520625 6.127521 4.694989 6.456771 41 H 12.940441 5.784945 6.577035 6.215528 5.488131 42 H 12.012195 4.676829 3.638593 2.535371 6.704730 43 H 6.621416 5.168057 4.628802 5.205749 5.929071 44 H 11.480241 6.866713 4.776911 5.185794 7.126305 45 H 4.587328 6.828767 5.990287 7.003439 6.638575 46 H 4.601575 5.586556 4.483396 5.948828 3.799487 47 H 2.673605 8.952469 7.784880 9.075535 8.133690 48 H 2.673008 8.063185 6.716490 8.311073 6.053807 36 37 38 39 40 36 H 0.000000 37 H 1.774313 0.000000 38 H 3.961790 4.800444 0.000000 39 H 3.090803 4.630577 2.394356 0.000000 40 H 4.978774 6.201544 5.991843 4.955563 0.000000 41 H 4.458706 6.229007 4.730410 2.502773 4.297095 42 H 6.201997 6.989712 4.581358 5.341019 4.205350 43 H 6.843906 5.658380 6.593152 8.269508 9.365596 44 H 7.148886 8.298563 3.770982 4.603253 6.608655 45 H 7.954205 6.669368 7.471851 9.246237 11.196935 46 H 5.514466 4.924225 4.351963 5.921581 9.467707 47 H 9.687148 8.462467 8.850456 10.687613 13.301546 48 H 7.821610 7.179216 6.454612 8.001229 11.902521 41 42 43 44 45 41 H 0.000000 42 H 6.120898 0.000000 43 H 10.430134 7.514123 0.000000 44 H 5.508894 4.167941 9.334952 0.000000 45 H 11.599926 9.307441 2.265610 10.381067 0.000000 46 H 8.397641 8.037515 4.774820 7.674146 4.294831 47 H 13.145550 11.273489 4.704289 11.660402 2.461779 48 H 10.442997 10.273531 6.324580 9.351407 4.959032 46 47 48 46 H 0.000000 47 H 4.958880 0.000000 48 H 2.485652 4.301037 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2894553 0.0617209 0.0598579 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3108.0190617456 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : TetraHydroFuran, Eps= 7.425700 Eps(inf)= 1.974025 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-44069.chk" B after Tr= -0.000434 -0.000130 0.000232 Rot= 1.000000 0.000002 0.000013 0.000009 Ang= 0.00 deg. ExpMin= 1.17D-01 ExpMax= 2.19D+04 ExpMxC= 3.30D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 1009 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 1009 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= 41092203. Iteration 1 A*A^-1 deviation from unit magnitude is 4.00D-15 for 1460. Iteration 1 A*A^-1 deviation from orthogonality is 3.56D-15 for 2299 2038. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 1460. Iteration 1 A^-1*A deviation from orthogonality is 3.69D-15 for 817 241. EnCoef did 1 forward-backward iterations Error on total polarization charges = 0.00945 SCF Done: E(RM062X) = -1794.87981277 A.U. after 10 cycles NFock= 10 Conv=0.79D-08 -V/T= 2.0070 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000036914 0.000069448 0.000014019 2 9 0.000001338 0.000013854 -0.000001803 3 9 -0.000003824 0.000007346 0.000002933 4 8 0.000032475 -0.000012287 0.000011051 5 7 0.000204116 0.000164256 0.000078151 6 7 -0.000014630 0.000053316 0.000014612 7 7 -0.000039567 -0.000027131 -0.000014997 8 7 0.000062757 0.000063390 0.000060770 9 7 0.020424821 0.005800220 -0.009578745 10 6 -0.000092910 0.000049848 -0.000027463 11 6 0.000026645 0.000026943 -0.000028464 12 6 -0.000160229 -0.000136717 0.000069095 13 6 0.000006755 0.000020222 0.000003830 14 6 0.000025817 0.000040482 -0.000023889 15 6 0.000004225 -0.000122582 0.000010577 16 6 0.000005119 -0.000033159 0.000001356 17 6 0.000001140 0.000023750 0.000006457 18 6 0.000011468 -0.000075833 0.000019268 19 6 0.000012261 -0.000000367 0.000009780 20 6 -0.000007314 0.000019778 0.000003591 21 6 -0.000149324 -0.000135813 -0.000128534 22 6 0.000017356 -0.000015741 -0.000029399 23 6 0.000004560 -0.000020671 -0.000004705 24 6 0.000050142 0.000019793 -0.000037869 25 6 -0.000029975 -0.000034790 -0.000032067 26 6 -0.000094102 -0.000012704 0.000000756 27 6 -0.000051458 -0.000067083 0.000050943 28 6 0.000009097 0.000064586 -0.000241225 29 6 0.000203738 0.000013969 0.000148323 30 6 -0.000512605 -0.000117693 0.000244063 31 6 -0.019985661 -0.005692565 0.009361297 32 1 -0.000005049 -0.000002455 -0.000005479 33 1 0.000001686 0.000011202 -0.000040515 34 1 0.000056408 0.000008541 0.000022727 35 1 0.000001262 0.000000980 0.000000279 36 1 -0.000004369 -0.000021228 0.000011849 37 1 0.000003284 -0.000000183 -0.000006079 38 1 0.000000116 0.000001245 0.000000667 39 1 0.000002840 -0.000022306 -0.000005556 40 1 -0.000010394 0.000005947 -0.000007228 41 1 0.000002433 -0.000007160 -0.000001532 42 1 0.000046206 0.000029655 0.000038468 43 1 -0.000006202 -0.000001497 0.000000713 44 1 0.000003013 0.000006586 0.000011511 45 1 -0.000013984 0.000013279 0.000010229 46 1 -0.000011240 0.000017618 0.000012100 47 1 0.000007106 -0.000002757 -0.000001230 48 1 0.000001569 0.000016471 -0.000002637 ------------------------------------------------------------------- Cartesian Forces: Max 0.020424821 RMS 0.002716699 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.023292451 RMS 0.001445117 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 -- RFO/linear search Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 67 68 69 70 71 72 73 74 75 76 77 78 79 80 63 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 -1 0 0 0 -1 0 0 -1 ITU= 0 -1 -1 0 0 -1 0 -1 0 0 -1 -1 0 -1 0 0 -1 -1 0 0 ITU= -1 0 -1 -1 0 0 -1 0 0 -1 -1 -1 0 -1 0 0 -1 -1 0 -1 ITU= -1 0 0 0 0 0 -1 0 0 0 0 0 -1 1 1 0 1 0 0 0 Use linear search instead of GDIIS. Skip linear search -- no minimum in search direction. Steepest descent instead of Quadratic search. Steepest descent step scaled to max of 0.05000. Iteration 1 RMS(Cart)= 0.00313530 RMS(Int)= 0.00000041 Iteration 2 RMS(Cart)= 0.00000075 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29789 -0.00001 0.00000 -0.00002 -0.00002 3.29787 R2 3.24209 0.00002 0.00000 0.00004 0.00004 3.24213 R3 2.55469 -0.00000 0.00000 -0.00001 -0.00001 2.55468 R4 2.53213 0.00000 0.00000 0.00000 0.00000 2.53213 R5 2.65862 0.00000 0.00000 0.00001 0.00001 2.65863 R6 1.83931 -0.00000 0.00000 -0.00000 -0.00000 1.83931 R7 2.54912 -0.00000 0.00000 -0.00000 -0.00000 2.54911 R8 2.74116 0.00001 0.00000 0.00001 0.00001 2.74117 R9 2.53550 0.00000 0.00000 0.00001 0.00001 2.53550 R10 2.44878 0.00001 0.00000 0.00003 0.00003 2.44881 R11 2.60880 0.00001 0.00000 0.00003 0.00003 2.60882 R12 2.49836 -0.00000 0.00000 -0.00000 -0.00000 2.49836 R13 2.49888 -0.00000 0.00000 -0.00000 -0.00000 2.49888 R14 2.56131 0.00000 0.00000 0.00000 0.00000 2.56131 R15 2.17104 0.02329 0.00000 0.05000 0.05000 2.22104 R16 2.93965 0.00001 0.00000 0.00003 0.00003 2.93968 R17 2.92472 -0.00000 0.00000 -0.00000 -0.00000 2.92471 R18 2.89493 -0.00002 0.00000 -0.00004 -0.00004 2.89490 R19 2.89271 -0.00000 0.00000 -0.00001 -0.00001 2.89270 R20 2.84858 0.00000 0.00000 0.00001 0.00001 2.84859 R21 2.06944 0.00000 0.00000 0.00000 0.00000 2.06944 R22 2.06501 0.00000 0.00000 0.00000 0.00000 2.06502 R23 2.05972 -0.00000 0.00000 -0.00001 -0.00001 2.05972 R24 2.63334 0.00000 0.00000 0.00000 0.00000 2.63334 R25 2.63705 -0.00000 0.00000 -0.00000 -0.00000 2.63705 R26 2.06068 -0.00000 0.00000 -0.00000 -0.00000 2.06068 R27 2.06425 0.00000 0.00000 0.00000 0.00000 2.06425 R28 2.06362 0.00000 0.00000 0.00000 0.00000 2.06362 R29 2.61508 -0.00000 0.00000 -0.00000 -0.00000 2.61508 R30 2.63054 0.00000 0.00000 0.00000 0.00000 2.63055 R31 2.04781 0.00000 0.00000 0.00000 0.00000 2.04781 R32 2.58575 -0.00001 0.00000 -0.00002 -0.00002 2.58573 R33 2.78748 0.00004 0.00000 0.00009 0.00009 2.78757 R34 2.62051 0.00000 0.00000 0.00000 0.00000 2.62051 R35 2.04592 0.00000 0.00000 0.00000 0.00000 2.04592 R36 2.61806 -0.00000 0.00000 -0.00000 -0.00000 2.61806 R37 2.04693 0.00000 0.00000 0.00000 0.00000 2.04693 R38 2.04314 0.00000 0.00000 0.00000 0.00000 2.04314 R39 2.04065 -0.00000 0.00000 -0.00001 -0.00001 2.04064 R40 2.64793 -0.00007 0.00000 -0.00015 -0.00015 2.64778 R41 2.64705 -0.00007 0.00000 -0.00015 -0.00015 2.64690 R42 2.04176 -0.00000 0.00000 -0.00000 -0.00000 2.04176 R43 2.61861 0.00009 0.00000 0.00019 0.00019 2.61880 R44 2.04952 0.00001 0.00000 0.00002 0.00002 2.04953 R45 2.62063 0.00009 0.00000 0.00019 0.00019 2.62082 R46 2.04766 0.00000 0.00000 0.00001 0.00001 2.04767 R47 2.64596 -0.00017 0.00000 -0.00037 -0.00037 2.64560 R48 2.04867 0.00001 0.00000 0.00001 0.00001 2.04868 R49 2.64399 -0.00018 0.00000 -0.00038 -0.00038 2.64361 R50 2.04885 0.00001 0.00000 0.00001 0.00001 2.04887 R51 2.71716 0.00050 0.00000 0.00107 0.00107 2.71823 A1 1.56070 -0.00000 0.00000 -0.00001 -0.00001 1.56069 A2 1.87652 0.00000 0.00000 0.00000 0.00000 1.87653 A3 2.09755 0.00001 0.00000 0.00002 0.00002 2.09757 A4 1.91314 -0.00000 0.00000 -0.00001 -0.00001 1.91313 A5 2.26428 -0.00001 0.00000 -0.00002 -0.00002 2.26426 A6 1.95077 0.00001 0.00000 0.00003 0.00003 1.95079 A7 1.79288 0.00000 0.00000 0.00001 0.00001 1.79289 A8 1.79178 -0.00000 0.00000 -0.00000 -0.00000 1.79178 A9 1.87171 -0.00003 0.00000 -0.00006 -0.00006 1.87166 A10 1.90168 -0.00001 0.00000 -0.00003 -0.00003 1.90165 A11 1.92957 0.00001 0.00000 0.00002 0.00002 1.92959 A12 1.92155 -0.00001 0.00000 -0.00003 -0.00003 1.92152 A13 1.91069 0.00001 0.00000 0.00002 0.00002 1.91071 A14 1.92786 0.00003 0.00000 0.00006 0.00006 1.92792 A15 1.94041 -0.00001 0.00000 -0.00001 -0.00001 1.94040 A16 1.94824 0.00001 0.00000 0.00001 0.00001 1.94825 A17 1.85789 0.00000 0.00000 0.00001 0.00001 1.85790 A18 1.92057 -0.00000 0.00000 -0.00001 -0.00001 1.92056 A19 1.91215 0.00001 0.00000 0.00002 0.00002 1.91217 A20 1.88245 -0.00001 0.00000 -0.00002 -0.00002 1.88243 A21 1.92760 0.00001 0.00000 0.00002 0.00002 1.92762 A22 1.89988 -0.00003 0.00000 -0.00006 -0.00006 1.89982 A23 1.87745 0.00002 0.00000 0.00005 0.00005 1.87750 A24 1.89432 -0.00005 0.00000 -0.00011 -0.00011 1.89421 A25 1.95224 0.00005 0.00000 0.00010 0.00010 1.95234 A26 1.91178 -0.00000 0.00000 -0.00001 -0.00001 1.91177 A27 2.13286 -0.00001 0.00000 -0.00002 -0.00002 2.13284 A28 2.11506 0.00000 0.00000 0.00001 0.00001 2.11506 A29 2.03527 0.00000 0.00000 0.00001 0.00001 2.03528 A30 1.91669 0.00000 0.00000 0.00000 0.00000 1.91669 A31 1.92914 0.00000 0.00000 0.00001 0.00001 1.92915 A32 1.91897 -0.00000 0.00000 -0.00000 -0.00000 1.91897 A33 1.90326 0.00001 0.00000 0.00002 0.00002 1.90327 A34 1.89925 -0.00000 0.00000 -0.00000 -0.00000 1.89925 A35 1.89609 -0.00001 0.00000 -0.00002 -0.00002 1.89607 A36 1.98864 -0.00000 0.00000 -0.00001 -0.00001 1.98863 A37 2.11416 -0.00001 0.00000 -0.00001 -0.00001 2.11415 A38 2.18039 0.00001 0.00000 0.00002 0.00002 2.18041 A39 2.07470 -0.00000 0.00000 -0.00001 -0.00001 2.07469 A40 2.04839 0.00001 0.00000 0.00002 0.00002 2.04841 A41 2.16006 -0.00000 0.00000 -0.00001 -0.00001 2.16005 A42 2.12738 -0.00000 0.00000 -0.00001 -0.00001 2.12737 A43 2.06259 0.00000 0.00000 0.00001 0.00001 2.06260 A44 2.09318 -0.00000 0.00000 -0.00000 -0.00000 2.09318 A45 2.00322 -0.00002 0.00000 -0.00004 -0.00004 2.00318 A46 2.07565 0.00001 0.00000 0.00003 0.00003 2.07568 A47 2.20430 0.00001 0.00000 0.00001 0.00001 2.20431 A48 2.04236 -0.00000 0.00000 -0.00000 -0.00000 2.04236 A49 2.11475 0.00001 0.00000 0.00003 0.00003 2.11478 A50 2.12608 -0.00001 0.00000 -0.00003 -0.00003 2.12605 A51 2.06723 -0.00000 0.00000 -0.00000 -0.00000 2.06722 A52 2.12494 -0.00000 0.00000 -0.00000 -0.00000 2.12494 A53 2.09102 0.00000 0.00000 0.00000 0.00000 2.09103 A54 1.92542 0.00000 0.00000 0.00000 0.00000 1.92543 A55 2.13961 -0.00001 0.00000 -0.00003 -0.00003 2.13958 A56 2.21815 0.00001 0.00000 0.00003 0.00003 2.21817 A57 1.92142 0.00001 0.00000 0.00003 0.00003 1.92145 A58 2.10993 -0.00001 0.00000 -0.00003 -0.00003 2.10990 A59 2.25181 -0.00000 0.00000 -0.00000 -0.00000 2.25181 A60 2.06685 -0.00000 0.00000 -0.00001 -0.00001 2.06684 A61 2.08226 0.00000 0.00000 0.00000 0.00000 2.08226 A62 2.13408 0.00000 0.00000 0.00000 0.00000 2.13409 A63 2.11851 0.00002 0.00000 0.00004 0.00004 2.11855 A64 2.08475 0.00003 0.00000 0.00007 0.00007 2.08482 A65 2.07993 -0.00005 0.00000 -0.00011 -0.00011 2.07982 A66 2.00137 -0.00000 0.00000 -0.00001 -0.00001 2.00137 A67 2.12466 0.00000 0.00000 0.00001 0.00001 2.12466 A68 2.15715 -0.00000 0.00000 -0.00000 -0.00000 2.15715 A69 2.10633 -0.00001 0.00000 -0.00001 -0.00001 2.10631 A70 2.09974 -0.00001 0.00000 -0.00002 -0.00002 2.09973 A71 2.07704 0.00002 0.00000 0.00003 0.00003 2.07708 A72 2.10539 -0.00001 0.00000 -0.00001 -0.00001 2.10537 A73 2.07630 -0.00001 0.00000 -0.00002 -0.00002 2.07628 A74 2.10150 0.00001 0.00000 0.00003 0.00003 2.10153 A75 2.08705 0.00005 0.00000 0.00011 0.00011 2.08716 A76 2.10299 -0.00002 0.00000 -0.00005 -0.00005 2.10294 A77 2.09312 -0.00003 0.00000 -0.00006 -0.00006 2.09306 A78 2.08773 0.00005 0.00000 0.00011 0.00011 2.08784 A79 2.10329 -0.00002 0.00000 -0.00005 -0.00005 2.10324 A80 2.09217 -0.00003 0.00000 -0.00006 -0.00006 2.09210 A81 2.09992 -0.00004 0.00000 -0.00009 -0.00009 2.09984 A82 2.09104 0.00002 0.00000 0.00004 0.00004 2.09108 A83 2.09222 0.00002 0.00000 0.00005 0.00005 2.09227 A84 3.14159 -0.00001 0.00000 -0.00003 -0.00003 3.14156 A85 3.14254 -0.00006 0.00000 -0.00013 -0.00013 3.14241 D1 0.00709 -0.00003 0.00000 -0.00007 -0.00007 0.00702 D2 -3.13767 0.00000 0.00000 0.00000 0.00000 -3.13767 D3 -0.00691 0.00003 0.00000 0.00007 0.00007 -0.00684 D4 3.12738 -0.00001 0.00000 -0.00002 -0.00002 3.12736 D5 -2.89384 0.00001 0.00000 0.00003 0.00003 -2.89381 D6 -0.81438 -0.00002 0.00000 -0.00005 -0.00005 -0.81443 D7 1.30740 0.00001 0.00000 0.00002 0.00002 1.30742 D8 3.03073 -0.00001 0.00000 -0.00001 -0.00001 3.03071 D9 0.01351 0.00003 0.00000 0.00006 0.00006 0.01357 D10 -1.02395 0.00008 0.00000 0.00018 0.00018 -1.02377 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0.00005 0.00005 1.25858 D48 -3.04261 0.00000 0.00000 0.00000 0.00000 -3.04260 D49 0.09992 0.00001 0.00000 0.00002 0.00002 0.09994 D50 1.18234 0.00002 0.00000 0.00004 0.00004 1.18239 D51 -1.95832 0.00003 0.00000 0.00006 0.00006 -1.95826 D52 -0.93637 0.00001 0.00000 0.00002 0.00002 -0.93634 D53 2.20616 0.00002 0.00000 0.00004 0.00004 2.20620 D54 1.10791 -0.00000 0.00000 -0.00001 -0.00001 1.10790 D55 -0.99275 -0.00002 0.00000 -0.00003 -0.00003 -0.99279 D56 -3.08597 -0.00001 0.00000 -0.00001 -0.00001 -3.08599 D57 -1.05973 -0.00000 0.00000 -0.00001 -0.00001 -1.05974 D58 3.12279 -0.00002 0.00000 -0.00004 -0.00004 3.12276 D59 1.02957 -0.00001 0.00000 -0.00002 -0.00002 1.02956 D60 -3.12660 0.00000 0.00000 0.00001 0.00001 -3.12659 D61 1.05592 -0.00001 0.00000 -0.00002 -0.00002 1.05591 D62 -1.03730 0.00000 0.00000 0.00000 0.00000 -1.03729 D63 1.85891 -0.00001 0.00000 -0.00003 -0.00003 1.85888 D64 -1.28622 0.00003 0.00000 0.00006 0.00006 -1.28617 D65 -2.26118 -0.00002 0.00000 -0.00004 -0.00004 -2.26122 D66 0.87688 0.00002 0.00000 0.00004 0.00004 0.87692 D67 -0.17612 -0.00001 0.00000 -0.00003 -0.00003 -0.17615 D68 2.96193 0.00002 0.00000 0.00005 0.00005 2.96198 D69 0.00747 0.00001 0.00000 0.00003 0.00003 0.00750 D70 3.14052 0.00000 0.00000 0.00000 0.00000 3.14053 D71 -3.13502 0.00001 0.00000 0.00002 0.00002 -3.13500 D72 -0.00196 -0.00000 0.00000 -0.00001 -0.00001 -0.00197 D73 3.14051 -0.00001 0.00000 -0.00001 -0.00001 3.14049 D74 0.00750 0.00001 0.00000 0.00002 0.00002 0.00752 D75 -0.00020 0.00000 0.00000 0.00000 0.00000 -0.00020 D76 -3.13321 0.00002 0.00000 0.00003 0.00003 -3.13318 D77 3.13581 -0.00001 0.00000 -0.00001 -0.00001 3.13580 D78 -0.00404 -0.00000 0.00000 -0.00001 -0.00001 -0.00404 D79 0.00264 0.00001 0.00000 0.00001 0.00001 0.00265 D80 -3.13721 0.00001 0.00000 0.00002 0.00002 -3.13719 D81 0.00153 0.00000 0.00000 0.00000 0.00000 0.00153 D82 -3.14009 0.00001 0.00000 0.00002 0.00002 -3.14007 D83 3.13439 -0.00001 0.00000 -0.00003 -0.00003 3.13436 D84 -0.00723 -0.00001 0.00000 -0.00001 -0.00001 -0.00724 D85 0.00575 -0.00003 0.00000 -0.00005 -0.00005 0.00569 D86 -3.12778 0.00002 0.00000 0.00004 0.00004 -3.12774 D87 -3.14146 -0.00006 0.00000 -0.00013 -0.00013 -3.14159 D88 0.00821 -0.00002 0.00000 -0.00004 -0.00004 0.00817 D89 -2.96487 -0.00002 0.00000 -0.00004 -0.00004 -2.96491 D90 0.17565 0.00001 0.00000 0.00001 0.00001 0.17566 D91 0.18254 0.00002 0.00000 0.00004 0.00004 0.18258 D92 -2.96013 0.00004 0.00000 0.00010 0.00010 -2.96003 D93 3.14088 0.00000 0.00000 0.00000 0.00000 3.14089 D94 -0.00117 -0.00000 0.00000 -0.00001 -0.00001 -0.00118 D95 -0.00247 -0.00000 0.00000 -0.00000 -0.00000 -0.00247 D96 3.13866 -0.00001 0.00000 -0.00002 -0.00002 3.13864 D97 3.14031 -0.00000 0.00000 -0.00001 -0.00001 3.14030 D98 -0.00082 0.00000 0.00000 0.00000 0.00000 -0.00081 D99 -0.00126 -0.00001 0.00000 -0.00003 -0.00003 -0.00129 D100 3.14080 -0.00001 0.00000 -0.00001 -0.00001 3.14079 D101 -3.13461 0.00002 0.00000 0.00004 0.00004 -3.13457 D102 0.02015 0.00001 0.00000 0.00002 0.00002 0.02017 D103 0.00805 -0.00001 0.00000 -0.00001 -0.00001 0.00804 D104 -3.12038 -0.00001 0.00000 -0.00003 -0.00003 -3.12041 D105 3.13678 -0.00003 0.00000 -0.00007 -0.00007 3.13671 D106 -0.00322 -0.00000 0.00000 -0.00001 -0.00001 -0.00323 D107 -0.00586 -0.00001 0.00000 -0.00002 -0.00002 -0.00588 D108 3.13732 0.00002 0.00000 0.00004 0.00004 3.13736 D109 -0.00475 0.00001 0.00000 0.00003 0.00003 -0.00472 D110 -3.13956 0.00000 0.00000 0.00000 0.00000 -3.13956 D111 3.12385 0.00002 0.00000 0.00005 0.00005 3.12390 D112 -0.01097 0.00001 0.00000 0.00002 0.00002 -0.01095 D113 0.00043 0.00002 0.00000 0.00004 0.00004 0.00046 D114 -3.13973 0.00002 0.00000 0.00004 0.00004 -3.13969 D115 3.14040 -0.00001 0.00000 -0.00002 -0.00002 3.14038 D116 0.00024 -0.00001 0.00000 -0.00002 -0.00002 0.00022 D117 -0.00081 -0.00001 0.00000 -0.00001 -0.00001 -0.00082 D118 -3.13898 -0.00001 0.00000 -0.00003 -0.00003 -3.13901 D119 3.13405 0.00001 0.00000 0.00001 0.00001 3.13407 D120 -0.00412 -0.00000 0.00000 -0.00000 -0.00000 -0.00412 D121 0.00295 -0.00001 0.00000 -0.00002 -0.00002 0.00294 D122 3.14113 -0.00000 0.00000 -0.00000 -0.00000 3.14112 D123 -3.14006 -0.00001 0.00000 -0.00002 -0.00002 -3.14009 D124 -0.00189 -0.00000 0.00000 -0.00001 -0.00001 -0.00190 Item Value Threshold Converged? Maximum Force 0.023292 0.000002 NO RMS Force 0.001445 0.000001 NO Maximum Displacement 0.044087 0.000006 NO RMS Displacement 0.003135 0.000004 NO Predicted change in Energy=-7.376532D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.755935 -1.546630 2.614562 2 9 0 -3.557235 -0.928545 1.739097 3 9 0 -6.936999 -0.988891 -1.496166 4 8 0 -0.783765 0.310831 -1.219101 5 7 0 -2.208011 2.003272 0.789040 6 7 0 1.569255 -1.035145 0.240319 7 7 0 -1.996024 2.745975 -0.316886 8 7 0 -3.835108 3.463841 0.770888 9 7 0 8.713113 0.769966 -1.745482 10 6 0 -1.506964 -0.177959 -0.115741 11 6 0 -0.866830 -1.536521 0.289797 12 6 0 -1.390583 0.833666 1.049771 13 6 0 -2.976214 -0.397116 -0.489948 14 6 0 -0.779033 -2.485830 -0.907829 15 6 0 0.498460 -1.347199 0.900061 16 6 0 -3.935125 -0.766546 0.451255 17 6 0 -3.419268 -0.235107 -1.803257 18 6 0 2.668409 -0.928791 1.068821 19 6 0 -5.269978 -0.971665 0.149411 20 6 0 -4.750415 -0.431680 -2.159820 21 6 0 -3.312970 2.434502 1.416214 22 6 0 2.414416 -1.167997 2.391901 23 6 0 -5.651049 -0.796660 -1.172382 24 6 0 3.973501 -0.572783 0.480629 25 6 0 -2.995718 3.610476 -0.283149 26 6 0 5.156657 -0.653897 1.226799 27 6 0 4.034805 -0.145475 -0.851871 28 6 0 6.373972 -0.307914 0.662077 29 6 0 5.248022 0.200788 -1.427751 30 6 0 6.421024 0.121534 -0.669588 31 6 0 7.682368 0.478791 -1.261574 32 1 0 -1.519256 -1.970682 1.054711 33 1 0 -0.346645 1.144728 1.136704 34 1 0 -1.722793 0.404028 1.994784 35 1 0 -0.118048 -2.064484 -1.665905 36 1 0 -1.767647 -2.643806 -1.344777 37 1 0 -0.379838 -3.451170 -0.589594 38 1 0 -1.022729 1.247288 -1.334430 39 1 0 -2.693068 0.044225 -2.557518 40 1 0 -5.980682 -1.254406 0.915636 41 1 0 -5.091601 -0.306648 -3.180243 42 1 0 -3.684539 1.976428 2.322336 43 1 0 3.093409 -1.136705 3.231004 44 1 0 -3.115789 4.370326 -1.041822 45 1 0 5.133151 -1.001168 2.253996 46 1 0 3.118315 -0.087756 -1.427076 47 1 0 7.287757 -0.373651 1.241719 48 1 0 5.292953 0.532976 -2.458843 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.444311 0.000000 3 F 8.740159 4.679035 0.000000 4 O 4.529659 4.240180 6.295104 0.000000 5 N 4.971851 3.364307 6.044712 2.987551 0.000000 6 N 2.561276 5.342153 8.681813 3.078680 4.878608 7 N 5.881592 4.490718 6.305011 2.865919 1.348933 8 N 7.041422 4.506406 5.881164 4.817906 2.186559 9 N 9.364469 12.868126 15.750611 9.522530 11.278997 10 C 3.801122 2.864859 5.661137 1.406889 2.463304 11 C 2.835137 3.115827 6.351103 2.386710 3.818133 12 C 3.566780 2.876619 6.369163 2.406110 1.450567 13 C 4.988817 2.364030 4.129224 2.416545 2.826271 14 C 3.955435 4.141227 6.364551 2.813934 5.007332 15 C 1.745159 4.162681 7.820252 2.980607 4.308476 16 C 5.224411 1.351880 3.585126 3.725843 3.281603 17 C 6.218483 3.612224 3.610669 2.754117 3.632835 18 C 2.535468 6.261622 9.942164 4.323050 5.696906 19 C 6.535991 2.337188 2.342473 4.862481 4.316830 20 C 7.372770 4.107567 2.352035 4.143741 4.592231 21 C 5.817339 3.387330 5.773661 4.225132 1.341731 22 C 1.715663 6.011997 10.129072 5.045259 5.830346 23 C 7.480163 3.588615 1.339946 4.991910 4.851938 24 C 3.981806 7.643447 11.095939 5.128493 6.703899 25 C 7.004810 5.000749 6.177321 4.081225 2.086427 26 C 4.699916 8.733258 12.400938 6.496287 7.841588 27 C 4.972965 8.060111 11.023020 4.854039 6.803121 28 C 6.075274 10.008697 13.501988 7.426633 8.888651 29 C 6.290677 9.425331 12.243151 6.036398 7.984706 30 C 6.757340 10.318433 13.429559 7.228194 8.951467 31 C 8.191596 11.718076 14.694728 8.467906 10.215119 32 H 2.790959 2.389098 6.068181 3.304008 4.041939 33 H 3.262385 3.869009 7.410608 2.536982 2.079099 34 H 3.214542 2.281732 6.427667 3.349555 2.060785 35 H 4.399366 4.971157 6.905346 2.506977 5.190504 36 H 4.821683 3.956643 5.429905 3.116680 5.132487 37 H 3.896648 4.677851 7.062652 3.835634 5.915554 38 H 5.154043 4.539222 6.324970 0.973322 2.546670 39 H 6.416919 4.489316 4.494969 2.346886 3.908017 40 H 6.953687 2.580188 2.608031 5.832239 4.986135 41 H 8.325323 5.190466 2.589800 4.773343 5.422733 42 H 5.675838 2.965677 5.826883 4.871394 2.128815 43 H 2.451902 6.819104 11.089502 6.077111 6.627797 44 H 7.960512 6.000534 6.597673 4.685003 3.127149 45 H 4.425783 8.705929 12.639319 6.985245 8.066313 46 H 4.903468 7.436030 10.095849 3.927895 6.136230 47 H 6.776819 10.870563 14.498904 8.466028 9.799198 48 H 7.116793 9.903765 12.361818 6.205869 8.305117 6 7 8 9 10 6 N 0.000000 7 N 5.226717 0.000000 8 N 7.051916 2.254067 0.000000 9 N 7.631287 10.983219 13.078491 0.000000 10 C 3.213202 2.971369 4.412378 10.392525 0.000000 11 C 2.487637 4.470225 5.834873 10.061687 1.555609 12 C 3.592814 2.427187 3.601569 10.483424 1.547692 13 C 4.647759 3.296931 4.151433 11.814348 1.531913 14 C 2.989513 5.403894 6.896105 10.069891 2.546282 15 C 1.295855 4.945451 6.476311 8.886046 2.533910 16 C 5.514966 4.085091 4.243624 12.929210 2.562009 17 C 5.449920 3.622399 4.525634 12.174078 2.551055 18 C 1.380530 6.097624 7.853643 6.880736 4.404619 19 C 6.840132 4.975647 4.703063 14.217972 3.854938 20 C 6.786978 4.591359 4.960033 13.523395 3.842214 21 C 6.103876 2.198863 1.322351 12.545663 3.526117 22 C 2.315438 6.489121 7.945953 7.781210 4.758746 23 C 7.361073 5.161526 5.022530 14.460702 4.321195 24 C 2.460066 6.876438 8.795053 5.405781 5.526937 25 C 6.534125 1.322077 1.355386 12.136870 4.073899 26 C 3.740046 8.068639 9.900276 4.848734 6.814160 27 C 2.839600 6.709515 8.808862 4.850066 5.590541 28 C 4.877709 8.963338 10.884084 3.525585 7.920292 29 C 4.224135 7.758105 9.898727 3.525872 6.891636 30 C 5.070058 8.823762 10.882749 2.613750 7.952951 31 C 6.474399 9.985180 12.070364 1.175323 9.283753 32 H 3.328268 4.935123 5.914200 10.956898 2.141019 33 H 3.037437 2.719810 4.204936 9.514549 2.159736 34 H 3.998368 3.301999 3.914365 11.091963 2.199911 35 H 2.745946 5.337337 7.093439 9.275228 2.809104 36 H 4.029297 5.491672 6.786294 11.029992 2.767469 37 H 3.213237 6.410229 7.849024 10.091374 3.494117 38 H 3.795750 2.056395 4.153907 9.756199 1.936754 39 H 5.211557 3.578513 4.906762 11.458056 2.723689 40 H 7.583250 5.779245 5.185200 15.069414 4.715574 41 H 7.523162 5.205758 5.604177 13.920768 4.717770 42 H 6.403649 3.226264 2.154544 13.103605 3.915027 43 H 3.358207 7.318815 8.673035 7.744797 5.769170 44 H 7.267230 2.101885 2.150594 12.384694 4.912519 45 H 4.093580 8.454327 10.127467 5.652333 7.098200 46 H 2.465226 5.951388 8.111411 5.669112 4.808424 47 H 5.843084 9.917152 11.775659 3.501838 8.901017 48 H 4.859054 7.912934 10.116454 3.501791 7.227339 11 12 13 14 15 11 C 0.000000 12 C 2.543553 0.000000 13 C 2.521060 2.529780 0.000000 14 C 1.530753 3.901954 3.060221 0.000000 15 C 1.507409 2.889130 3.861106 2.489365 0.000000 16 C 3.167549 3.064897 1.393504 3.842391 4.493914 17 C 3.548167 3.660274 1.395466 3.583069 4.888074 18 C 3.670712 4.425159 5.879983 4.268063 2.216353 19 C 4.441450 4.372593 2.449538 4.855825 5.829183 20 C 4.722661 4.815709 2.436690 4.643155 6.144245 21 C 4.798066 2.528345 3.430003 6.002639 5.393948 22 C 3.914234 4.503997 6.161023 4.777344 2.434869 23 C 5.057085 5.074199 2.789282 5.163315 6.512647 24 C 4.939029 5.574533 7.019360 5.307932 3.584906 25 C 5.599286 3.473299 4.012972 6.516814 6.179628 26 C 6.159496 6.716438 8.316054 6.568487 4.720829 27 C 5.221537 5.831792 7.024864 5.352890 4.125426 28 C 7.353726 7.857597 9.421311 7.640248 5.971464 29 C 6.584803 7.114052 8.299098 6.619186 5.511199 30 C 7.535408 8.030226 9.413254 7.661326 6.300614 31 C 8.919475 9.369456 10.722313 8.972704 7.721104 32 H 1.095102 2.807303 2.642878 2.159831 2.117505 33 H 2.859535 1.092760 3.455129 4.189036 2.641951 34 H 2.721283 1.089955 2.895995 4.203228 3.033015 35 H 2.159674 4.170553 3.511709 1.090464 2.734733 36 H 2.170112 4.238968 2.690536 1.092354 3.443215 37 H 2.162492 4.697759 4.009781 1.092022 2.723449 38 H 3.226765 2.447614 2.689484 3.765308 3.746776 39 H 3.733778 3.915637 2.133026 3.575776 4.906808 40 H 5.159723 5.044507 3.425995 5.647883 6.479826 41 H 5.603789 5.735056 3.423556 5.339564 6.998601 42 H 4.940800 2.861391 3.747582 6.227975 5.528728 43 H 4.949146 5.361560 7.157709 5.826309 3.494475 44 H 6.459246 4.456350 4.801307 7.244670 7.037314 45 H 6.335965 6.883014 8.582302 6.866970 4.840789 46 H 4.574708 5.226276 6.173913 4.605399 3.723628 47 H 8.291906 8.764020 10.409050 8.611327 6.867247 48 H 7.055549 7.554498 8.551067 6.956137 6.148533 16 17 18 19 20 16 C 0.000000 17 C 2.373049 0.000000 18 C 6.634333 6.766818 0.000000 19 C 1.383841 2.789365 7.991566 0.000000 20 C 2.755821 1.392025 8.106182 2.427772 0.000000 21 C 3.400725 4.183671 6.870904 4.127547 4.803048 22 C 6.651612 7.245792 1.368310 8.007323 8.520278 23 C 2.362519 2.386251 8.617066 1.386714 1.385419 24 C 7.911054 7.744881 1.475119 9.258008 9.115843 25 C 4.536536 4.156757 7.383434 5.133750 4.789560 26 C 9.125495 9.105114 2.508367 10.486966 10.472280 27 C 8.099609 7.515077 2.483884 9.394900 8.886661 28 C 10.321447 10.099045 3.779170 11.674115 11.477387 29 C 9.423195 8.686364 3.763406 10.700019 10.045133 30 C 10.454415 9.911798 4.267009 11.770529 11.283966 31 C 11.808929 11.137746 5.705420 13.109461 12.498396 32 H 2.765958 3.845808 4.315353 3.985664 4.810626 33 H 4.123106 4.470831 3.659869 5.449136 5.722353 34 H 2.940602 4.208519 4.681503 4.228529 5.208228 35 H 4.553799 3.776710 4.066062 5.570637 4.936479 36 H 3.383460 2.956330 5.333415 4.158723 3.801934 37 H 4.575002 4.588483 4.290051 5.532408 5.539393 38 H 3.965634 2.856693 4.912783 5.016439 4.170833 39 H 3.354515 1.083652 6.545420 3.872978 2.148797 40 H 2.153592 3.871975 8.656574 1.082656 3.413043 41 H 3.838844 2.167466 8.869011 3.400097 1.083191 42 H 3.329811 4.688472 7.097291 3.990799 5.198538 43 H 7.567319 8.280798 2.213343 8.914577 9.543774 44 H 5.411843 4.677808 8.123570 5.881873 5.194341 45 H 9.248706 9.496948 2.735842 10.613917 10.839325 46 H 7.330751 6.550055 2.671939 8.580796 7.910254 47 H 11.257544 11.132450 4.655798 12.619329 12.509653 48 H 9.762933 8.770549 4.633510 10.983735 10.094019 21 22 23 24 25 21 C 0.000000 22 C 6.836148 0.000000 23 C 4.754771 8.825742 0.000000 24 C 7.937993 2.537319 9.768036 0.000000 25 C 2.090789 7.698003 5.221529 8.164130 0.000000 26 C 9.017132 3.023516 11.071719 1.401145 9.323413 27 C 8.111122 3.767395 9.713009 1.400680 7.991174 28 C 10.095861 4.405692 12.173957 2.421846 10.199917 29 C 9.293449 4.949004 10.947596 2.421721 8.994183 30 C 10.220128 5.204662 12.117377 2.792032 10.049730 31 C 11.484460 6.618997 13.394579 4.230458 11.170778 32 H 4.770088 4.231567 4.838386 5.696847 5.926139 33 H 3.246649 3.814142 6.102259 4.695097 3.887606 34 H 2.643148 4.443587 5.186886 5.974495 4.134081 35 H 6.320432 4.866503 5.697810 4.855260 6.511387 36 H 5.983336 5.799175 4.303775 6.370402 6.461521 37 H 6.875148 4.680817 5.930576 5.327480 7.536815 38 H 3.771037 5.615435 5.062147 5.618666 3.253080 39 H 4.678488 7.214750 3.372735 7.352154 4.240578 40 H 4.579881 8.524348 2.162870 9.986972 5.832167 41 H 5.639578 9.387812 2.141168 9.780025 5.303748 42 H 1.081181 6.862179 4.875472 8.278643 3.151688 43 H 7.555705 1.079863 9.796478 2.942300 8.483069 44 H 3.135001 8.546733 5.756938 8.775545 1.080451 45 H 9.156564 2.727337 11.317281 2.161743 9.684155 46 H 7.470443 4.030755 8.801657 2.146143 7.236497 47 H 10.967752 5.069848 13.168884 3.406348 11.133209 48 H 9.627761 5.891435 11.099284 3.406487 9.105312 26 27 28 29 30 26 C 0.000000 27 C 2.416177 0.000000 28 C 1.385811 2.791079 0.000000 29 C 2.790245 1.386878 2.427739 0.000000 30 C 2.407530 2.408020 1.399989 1.398937 0.000000 31 C 3.722123 3.723208 2.455858 2.455797 1.438427 32 H 6.806714 6.149311 8.076014 7.528210 8.390388 33 H 5.790466 4.981582 6.892178 6.226375 7.078909 34 H 7.002560 6.446343 8.236539 7.768354 8.573239 35 H 6.178997 4.646659 7.116977 5.829484 6.966404 36 H 7.649753 6.336644 8.704585 7.570879 8.669331 37 H 6.463497 5.521366 7.553852 6.761073 7.682599 38 H 6.954079 5.267951 7.817664 6.358159 7.557697 39 H 8.742231 6.943306 9.628135 8.022580 9.307895 40 H 11.157857 10.230533 12.393451 11.562563 12.578094 41 H 11.161066 9.420116 12.092261 10.499359 11.790982 42 H 9.289002 8.611988 10.447407 9.849198 10.701151 43 H 2.916665 4.305650 4.248338 5.304266 5.279280 44 H 9.940966 8.459287 10.716564 9.353466 10.447085 45 H 1.084566 3.403671 2.134115 3.874681 3.386210 46 H 3.393878 1.083581 3.874574 2.149165 3.394919 47 H 2.149499 3.875161 1.084117 3.408309 2.156277 48 H 3.874429 2.150719 3.408201 1.084213 2.154823 31 32 33 34 35 31 C 0.000000 32 H 9.799744 0.000000 33 H 8.405966 3.329793 0.000000 34 H 9.953217 2.562111 1.782898 0.000000 35 H 8.214513 3.061687 4.266839 4.697808 0.000000 36 H 9.952905 2.504463 4.746576 4.521501 1.777614 37 H 8.994183 2.488746 4.909530 4.831675 1.774789 38 H 8.739257 4.038547 2.564003 3.504974 3.449081 39 H 10.465084 4.299520 4.512658 4.668441 3.445628 40 H 13.943571 4.520699 6.127569 4.695166 6.456861 41 H 12.941117 5.784936 6.577015 6.215692 5.488118 42 H 12.012240 4.677071 3.638542 2.535385 6.704840 43 H 6.622057 5.168022 4.628714 5.205564 5.929076 44 H 11.480092 6.866785 4.776883 5.185840 7.126198 45 H 4.587812 6.828818 5.990106 7.003266 6.638626 46 H 4.602059 5.586747 4.483072 5.948723 3.799808 47 H 2.673734 8.952595 7.784638 9.075346 8.133827 48 H 2.673143 8.063471 6.716194 8.310964 6.054295 36 37 38 39 40 36 H 0.000000 37 H 1.774303 0.000000 38 H 3.961770 4.800375 0.000000 39 H 3.090736 4.630501 2.394439 0.000000 40 H 4.978912 6.201689 5.991875 4.955567 0.000000 41 H 4.458690 6.228980 4.730483 2.502771 4.297084 42 H 6.202318 6.989935 4.581355 5.341291 4.205873 43 H 6.843901 5.658370 6.593117 8.269515 9.365571 44 H 7.148937 8.298538 3.770926 4.603387 6.608847 45 H 7.954272 6.669450 7.471761 9.246253 11.196992 46 H 5.514779 4.924531 4.351916 5.921781 9.467900 47 H 9.687306 8.462673 8.850320 10.687641 13.301637 48 H 7.822094 7.179698 6.454641 8.001571 11.902802 41 42 43 44 45 41 H 0.000000 42 H 6.121326 0.000000 43 H 10.430123 7.513844 0.000000 44 H 5.509152 4.167947 9.334803 0.000000 45 H 11.599951 9.307115 2.265714 10.380769 0.000000 46 H 8.397871 8.037274 4.774790 7.673784 4.294668 47 H 13.145598 11.273060 4.704472 11.659915 2.461871 48 H 10.443388 10.273197 6.324570 9.350943 4.958829 46 47 48 46 H 0.000000 47 H 4.958674 0.000000 48 H 2.485740 4.300625 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2892962 0.0616761 0.0598114 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3107.1442694091 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : TetraHydroFuran, Eps= 7.425700 Eps(inf)= 1.974025 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-44069.chk" B after Tr= 0.000419 0.000161 -0.000209 Rot= 1.000000 -0.000011 -0.000011 -0.000011 Ang= -0.00 deg. ExpMin= 1.17D-01 ExpMax= 2.19D+04 ExpMxC= 3.30D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 1009 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 1009 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= 41092203. Iteration 1 A*A^-1 deviation from unit magnitude is 4.00D-15 for 555. Iteration 1 A*A^-1 deviation from orthogonality is 2.27D-15 for 1359 249. Iteration 1 A^-1*A deviation from unit magnitude is 4.00D-15 for 733. Iteration 1 A^-1*A deviation from orthogonality is 1.69D-15 for 1281 582. Error on total polarization charges = 0.00946 SCF Done: E(RM062X) = -1794.87932323 A.U. after 10 cycles NFock= 10 Conv=0.84D-08 -V/T= 2.0070 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000022696 0.000075399 0.000019199 2 9 0.000002980 0.000011944 -0.000001043 3 9 0.000001014 0.000007600 0.000003538 4 8 0.000029639 -0.000015432 0.000013138 5 7 0.000187082 0.000149404 0.000077375 6 7 -0.000007941 0.000059192 -0.000001687 7 7 -0.000033860 -0.000025931 -0.000019254 8 7 0.000054036 0.000050555 0.000053051 9 7 -0.036007007 -0.010142294 0.016918173 10 6 -0.000075935 0.000049128 -0.000025478 11 6 0.000019430 0.000026790 -0.000028234 12 6 -0.000148193 -0.000120710 0.000056257 13 6 0.000003844 0.000018317 0.000006281 14 6 0.000028997 0.000031990 -0.000022741 15 6 0.000033625 -0.000104259 -0.000020996 16 6 0.000002703 -0.000028461 0.000001044 17 6 0.000000598 0.000020903 0.000003637 18 6 0.000029595 -0.000064023 -0.000047464 19 6 0.000011103 -0.000000856 0.000008527 20 6 -0.000005558 0.000019475 0.000003495 21 6 -0.000136401 -0.000124814 -0.000115150 22 6 -0.000000951 -0.000024294 0.000017439 23 6 0.000000988 -0.000020025 -0.000004798 24 6 -0.000106055 -0.000020549 0.000037159 25 6 -0.000023622 -0.000029839 -0.000023817 26 6 0.000168259 0.000027498 -0.000005573 27 6 0.000109134 0.000011231 -0.000130259 28 6 -0.000010903 -0.000147273 0.000417245 29 6 -0.000380204 0.000053705 -0.000237178 30 6 0.000898697 0.000274440 -0.000409315 31 6 0.035234232 0.009912058 -0.016564910 32 1 -0.000005334 -0.000003212 -0.000006910 33 1 0.000001894 0.000012673 -0.000034967 34 1 0.000048805 0.000007014 0.000020707 35 1 0.000000003 0.000001889 -0.000000896 36 1 -0.000002687 -0.000017696 0.000013559 37 1 0.000003036 0.000000179 -0.000006472 38 1 -0.000001716 0.000003790 -0.000000050 39 1 0.000002692 -0.000020777 -0.000005021 40 1 -0.000008388 0.000005737 -0.000005547 41 1 0.000002408 -0.000006629 -0.000001194 42 1 0.000042077 0.000030100 0.000037204 43 1 -0.000003129 -0.000003115 0.000007501 44 1 0.000002777 0.000005732 0.000010396 45 1 0.000016194 0.000022017 -0.000006527 46 1 0.000010060 0.000023455 -0.000004464 47 1 -0.000008487 -0.000002916 -0.000008821 48 1 -0.000002226 0.000010891 0.000013839 ------------------------------------------------------------------- Cartesian Forces: Max 0.036007007 RMS 0.004788177 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.041056601 RMS 0.002547106 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 -- RFO/linear search Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 63 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 -1 0 0 0 -1 0 0 ITU= -1 0 -1 -1 0 0 -1 0 -1 0 0 -1 -1 0 -1 0 0 -1 -1 0 ITU= 0 -1 0 -1 -1 0 0 -1 0 0 -1 -1 -1 0 -1 0 0 -1 -1 0 ITU= -1 -1 0 0 0 0 0 -1 0 0 0 0 0 -1 1 1 0 1 0 0 ITU= 0 Use linear search instead of GDIIS. Skip linear search -- no minimum in search direction. Steepest descent instead of Quadratic search. Steepest descent step scaled to max of 0.05000. Iteration 1 RMS(Cart)= 0.00314756 RMS(Int)= 0.00000030 Iteration 2 RMS(Cart)= 0.00000051 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29787 0.00002 0.00000 0.00003 0.00003 3.29790 R2 3.24213 -0.00004 0.00000 -0.00005 -0.00005 3.24209 R3 2.55468 -0.00000 0.00000 -0.00000 -0.00000 2.55468 R4 2.53213 -0.00000 0.00000 -0.00000 -0.00000 2.53213 R5 2.65863 0.00000 0.00000 0.00000 0.00000 2.65864 R6 1.83931 0.00000 0.00000 0.00000 0.00000 1.83932 R7 2.54911 -0.00000 0.00000 -0.00000 -0.00000 2.54911 R8 2.74117 -0.00000 0.00000 -0.00000 -0.00000 2.74117 R9 2.53550 0.00000 0.00000 0.00000 0.00000 2.53551 R10 2.44881 -0.00002 0.00000 -0.00003 -0.00003 2.44878 R11 2.60882 -0.00002 0.00000 -0.00002 -0.00002 2.60880 R12 2.49836 -0.00000 0.00000 -0.00000 -0.00000 2.49836 R13 2.49888 -0.00000 0.00000 -0.00000 -0.00000 2.49888 R14 2.56131 0.00000 0.00000 0.00000 0.00000 2.56131 R15 2.22104 -0.04106 0.00000 -0.05000 -0.05000 2.17104 R16 2.93968 0.00001 0.00000 0.00001 0.00001 2.93969 R17 2.92471 -0.00000 0.00000 -0.00000 -0.00000 2.92471 R18 2.89490 -0.00002 0.00000 -0.00002 -0.00002 2.89488 R19 2.89270 -0.00000 0.00000 -0.00000 -0.00000 2.89270 R20 2.84859 -0.00000 0.00000 -0.00000 -0.00000 2.84859 R21 2.06944 0.00000 0.00000 0.00000 0.00000 2.06944 R22 2.06502 0.00000 0.00000 0.00000 0.00000 2.06502 R23 2.05972 -0.00000 0.00000 -0.00000 -0.00000 2.05972 R24 2.63334 -0.00000 0.00000 -0.00000 -0.00000 2.63334 R25 2.63705 -0.00000 0.00000 -0.00000 -0.00000 2.63705 R26 2.06068 -0.00000 0.00000 -0.00000 -0.00000 2.06068 R27 2.06425 -0.00000 0.00000 -0.00000 -0.00000 2.06425 R28 2.06362 0.00000 0.00000 0.00000 0.00000 2.06362 R29 2.61508 -0.00000 0.00000 -0.00000 -0.00000 2.61508 R30 2.63055 -0.00000 0.00000 -0.00000 -0.00000 2.63054 R31 2.04781 0.00000 0.00000 0.00000 0.00000 2.04781 R32 2.58573 0.00001 0.00000 0.00002 0.00002 2.58575 R33 2.78757 -0.00008 0.00000 -0.00010 -0.00010 2.78748 R34 2.62051 0.00000 0.00000 0.00000 0.00000 2.62051 R35 2.04592 -0.00000 0.00000 -0.00000 -0.00000 2.04592 R36 2.61806 0.00000 0.00000 0.00000 0.00000 2.61806 R37 2.04693 -0.00000 0.00000 -0.00000 -0.00000 2.04693 R38 2.04314 0.00000 0.00000 0.00000 0.00000 2.04314 R39 2.04064 0.00000 0.00000 0.00001 0.00001 2.04065 R40 2.64778 0.00013 0.00000 0.00015 0.00015 2.64793 R41 2.64690 0.00012 0.00000 0.00015 0.00015 2.64705 R42 2.04176 -0.00000 0.00000 -0.00000 -0.00000 2.04176 R43 2.61880 -0.00016 0.00000 -0.00019 -0.00019 2.61861 R44 2.04953 -0.00001 0.00000 -0.00001 -0.00001 2.04952 R45 2.62082 -0.00015 0.00000 -0.00019 -0.00019 2.62063 R46 2.04767 -0.00001 0.00000 -0.00001 -0.00001 2.04766 R47 2.64560 0.00030 0.00000 0.00037 0.00037 2.64597 R48 2.04868 -0.00001 0.00000 -0.00001 -0.00001 2.04867 R49 2.64361 0.00031 0.00000 0.00038 0.00038 2.64399 R50 2.04887 -0.00001 0.00000 -0.00001 -0.00001 2.04885 R51 2.71823 -0.00088 0.00000 -0.00107 -0.00107 2.71716 A1 1.56069 0.00000 0.00000 0.00001 0.00001 1.56070 A2 1.87653 0.00000 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0.00000 0.00001 0.00001 0.02018 D103 0.00804 -0.00000 0.00000 -0.00001 -0.00001 0.00803 D104 -3.12041 -0.00001 0.00000 -0.00002 -0.00002 -3.12042 D105 3.13671 -0.00003 0.00000 -0.00004 -0.00004 3.13667 D106 -0.00323 -0.00001 0.00000 -0.00001 -0.00001 -0.00324 D107 -0.00588 -0.00001 0.00000 -0.00001 -0.00001 -0.00590 D108 3.13736 0.00002 0.00000 0.00002 0.00002 3.13738 D109 -0.00472 0.00001 0.00000 0.00002 0.00002 -0.00470 D110 -3.13956 0.00000 0.00000 0.00000 0.00000 -3.13956 D111 3.12390 0.00002 0.00000 0.00003 0.00003 3.12392 D112 -0.01095 0.00001 0.00000 0.00001 0.00001 -0.01094 D113 0.00046 0.00002 0.00000 0.00002 0.00002 0.00048 D114 -3.13969 0.00002 0.00000 0.00002 0.00002 -3.13967 D115 3.14038 -0.00001 0.00000 -0.00001 -0.00001 3.14036 D116 0.00022 -0.00001 0.00000 -0.00001 -0.00001 0.00021 D117 -0.00082 -0.00001 0.00000 -0.00001 -0.00001 -0.00083 D118 -3.13901 -0.00001 0.00000 -0.00002 -0.00002 -3.13903 D119 3.13407 0.00001 0.00000 0.00001 0.00001 3.13407 D120 -0.00412 -0.00000 0.00000 -0.00000 -0.00000 -0.00413 D121 0.00294 -0.00001 0.00000 -0.00001 -0.00001 0.00292 D122 3.14112 0.00000 0.00000 0.00000 0.00000 3.14112 D123 -3.14009 -0.00001 0.00000 -0.00001 -0.00001 -3.14010 D124 -0.00190 -0.00000 0.00000 -0.00000 -0.00000 -0.00190 Item Value Threshold Converged? Maximum Force 0.041057 0.000002 NO RMS Force 0.002547 0.000001 NO Maximum Displacement 0.044619 0.000006 NO RMS Displacement 0.003148 0.000004 NO Predicted change in Energy=-1.989175D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.756682 -1.546555 2.614242 2 9 0 -3.556517 -0.928492 1.739106 3 9 0 -6.936559 -0.989004 -1.495867 4 8 0 -0.783318 0.310843 -1.219324 5 7 0 -2.207352 2.003329 0.788896 6 7 0 1.569810 -1.035014 0.239938 7 7 0 -1.995482 2.745958 -0.317103 8 7 0 -3.834376 3.463980 0.770889 9 7 0 8.689501 0.764201 -1.735049 10 6 0 -1.506444 -0.177940 -0.115912 11 6 0 -0.866235 -1.536488 0.289574 12 6 0 -1.389953 0.833695 1.049581 13 6 0 -2.975709 -0.397125 -0.490002 14 6 0 -0.778483 -2.485780 -0.908069 15 6 0 0.499091 -1.347132 0.899742 16 6 0 -3.934530 -0.766551 0.451294 17 6 0 -3.418870 -0.235159 -1.803279 18 6 0 2.668989 -0.928639 1.068383 19 6 0 -5.269403 -0.971701 0.149568 20 6 0 -4.750043 -0.431771 -2.159725 21 6 0 -3.312228 2.434624 1.416176 22 6 0 2.415118 -1.167891 2.391487 23 6 0 -5.650586 -0.796742 -1.172199 24 6 0 3.973966 -0.572513 0.480134 25 6 0 -2.995130 3.610506 -0.283280 26 6 0 5.157217 -0.653581 1.226311 27 6 0 4.035049 -0.145107 -0.852425 28 6 0 6.374410 -0.307494 0.661633 29 6 0 5.248052 0.201321 -1.428418 30 6 0 6.421257 0.122100 -0.670197 31 6 0 7.682023 0.479390 -1.262017 32 1 0 -1.518586 -1.970678 1.054536 33 1 0 -0.345993 1.144738 1.136358 34 1 0 -1.722039 0.404106 1.994659 35 1 0 -0.117568 -2.064401 -1.666186 36 1 0 -1.767122 -2.643799 -1.344942 37 1 0 -0.379226 -3.451108 -0.589873 38 1 0 -1.022292 1.247300 -1.334647 39 1 0 -2.692737 0.044151 -2.557612 40 1 0 -5.980049 -1.254428 0.915852 41 1 0 -5.091315 -0.306783 -3.180124 42 1 0 -3.683675 1.976624 2.322385 43 1 0 3.094160 -1.136574 3.230552 44 1 0 -3.115258 4.370332 -1.041968 45 1 0 5.133783 -1.000902 2.253484 46 1 0 3.118484 -0.087443 -1.427510 47 1 0 7.288234 -0.373177 1.241206 48 1 0 5.292853 0.533590 -2.459482 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.444271 0.000000 3 F 8.740126 4.679037 0.000000 4 O 4.529653 4.240152 6.295113 0.000000 5 N 4.971826 3.364331 6.044799 2.987528 0.000000 6 N 2.561283 5.342104 8.681787 3.078634 4.878507 7 N 5.881569 4.490703 6.305051 2.865856 1.348933 8 N 7.041393 4.506491 5.881393 4.817901 2.186557 9 N 9.337320 12.841336 15.725924 9.497674 11.253761 10 C 3.801130 2.864824 5.661116 1.406889 2.463307 11 C 2.835144 3.115834 6.351091 2.386688 3.818144 12 C 3.566762 2.876586 6.369174 2.406098 1.450566 13 C 4.988813 2.364024 4.129214 2.416549 2.826328 14 C 3.955445 4.141274 6.364569 2.813895 5.007340 15 C 1.745174 4.162660 7.820235 2.980587 4.308446 16 C 5.224387 1.351879 3.585122 3.725840 3.281669 17 C 6.218479 3.612222 3.610667 2.754135 3.632902 18 C 2.535433 6.261533 9.942111 4.323002 5.696775 19 C 6.535959 2.337194 2.342469 4.862483 4.316909 20 C 7.372756 4.107569 2.352034 4.143759 4.592315 21 C 5.817317 3.387405 5.773820 4.225126 1.341733 22 C 1.715639 6.011932 10.129036 5.045255 5.830279 23 C 7.480136 3.588618 1.339945 4.991919 4.852025 24 C 3.981720 7.643291 11.095837 5.128375 6.703655 25 C 7.004785 5.000771 6.177436 4.081184 2.086426 26 C 4.699837 8.733138 12.400894 6.496245 7.841389 27 C 4.972879 8.059876 11.022811 4.853779 6.802741 28 C 6.075098 10.008491 13.501894 7.426534 8.888348 29 C 6.290515 9.424973 12.242801 6.035988 7.984157 30 C 6.757171 10.318162 13.429353 7.227937 8.951026 31 C 8.190860 11.717237 14.694005 8.467126 10.214126 32 H 2.790950 2.389132 6.068168 3.303997 4.041991 33 H 3.262375 3.868985 7.410601 2.536902 2.079078 34 H 3.214501 2.281761 6.427732 3.349564 2.060803 35 H 4.399379 4.971184 6.905369 2.506930 5.190477 36 H 4.821687 3.956711 5.429936 3.116659 5.132530 37 H 3.896660 4.677917 7.062676 3.835594 5.915567 38 H 5.154037 4.539199 6.324998 0.973324 2.546641 39 H 6.416923 4.489313 4.494968 2.346917 3.908080 40 H 6.953662 2.580211 2.608015 5.832243 4.986215 41 H 8.325310 5.190468 2.589801 4.773368 5.422820 42 H 5.675803 2.965820 5.827113 4.871406 2.128810 43 H 2.451882 6.819033 11.089460 6.077109 6.627722 44 H 7.960486 6.000551 6.597791 4.684960 3.127149 45 H 4.425709 8.705810 12.639261 6.985209 8.066144 46 H 4.903354 7.435755 10.095611 3.927599 6.135822 47 H 6.776667 10.870368 14.498812 8.465935 9.798904 48 H 7.116637 9.903392 12.361446 6.205438 8.304527 6 7 8 9 10 6 N 0.000000 7 N 5.226600 0.000000 8 N 7.051814 2.254066 0.000000 9 N 7.604456 10.959325 13.054349 0.000000 10 C 3.213183 2.971332 4.412398 10.366607 0.000000 11 C 2.487620 4.470191 5.834913 10.035156 1.555616 12 C 3.592741 2.427188 3.601566 10.457265 1.547692 13 C 4.647737 3.296925 4.151540 11.788807 1.531902 14 C 2.989501 5.403833 6.896160 10.044352 2.546285 15 C 1.295839 4.945402 6.476290 8.859045 2.533917 16 C 5.514934 4.085102 4.243767 12.903080 2.561989 17 C 5.449902 3.622405 4.525773 12.149734 2.551050 18 C 1.380519 6.097502 7.853493 6.853576 4.404583 19 C 6.840102 4.975674 4.703255 14.192115 3.854918 20 C 6.786960 4.591386 4.960224 13.499336 3.842205 21 C 6.103787 2.198864 1.322349 12.520465 3.526137 22 C 2.315462 6.489072 7.945862 7.754300 4.758750 23 C 7.361047 5.161560 5.022745 14.435769 4.321176 24 C 2.459994 6.876202 8.794772 5.378672 5.526831 25 C 6.534010 1.322076 1.355388 12.113616 4.073883 26 C 3.740042 8.068463 9.900023 4.822529 6.814117 27 C 2.839471 6.709108 8.808434 4.823877 5.590320 28 C 4.877632 8.963067 10.883715 3.500324 7.920178 29 C 4.223909 7.757512 9.898101 3.500632 6.891280 30 C 5.069892 8.823310 10.882229 2.586723 7.952717 31 C 6.473673 9.984202 12.069297 1.148864 9.282972 32 H 3.328246 4.935127 5.914291 10.930068 2.141029 33 H 3.037299 2.719792 4.204909 9.488411 2.159700 34 H 3.998297 3.302013 3.914385 11.065286 2.199948 35 H 2.745941 5.337241 7.093447 9.250416 2.809104 36 H 4.029286 5.491638 6.786402 11.004891 2.767477 37 H 3.213228 6.410173 7.849088 10.065887 3.494122 38 H 3.795691 2.056324 4.153886 9.732042 1.936757 39 H 5.211543 3.578520 4.906881 11.434615 2.723694 40 H 7.583230 5.779277 5.185393 15.043200 4.715560 41 H 7.523146 5.205795 5.604378 13.897703 4.717764 42 H 6.403565 3.226262 2.154548 13.077776 3.915070 43 H 3.358233 7.318768 8.672926 7.718678 5.769174 44 H 7.267111 2.101884 2.150594 12.362722 4.912498 45 H 4.093585 8.454188 10.127246 5.627354 7.098163 46 H 2.465090 5.950951 8.110969 5.644122 4.808164 47 H 5.843025 9.916890 11.775288 3.480700 8.900913 48 H 4.858851 7.912281 10.115769 3.480690 7.226966 11 12 13 14 15 11 C 0.000000 12 C 2.543552 0.000000 13 C 2.521065 2.529794 0.000000 14 C 1.530752 3.901948 3.060239 0.000000 15 C 1.507407 2.889108 3.861106 2.489356 0.000000 16 C 3.167553 3.064899 1.393503 3.842428 4.493904 17 C 3.548160 3.660296 1.395465 3.583063 4.888070 18 C 3.670672 4.425063 5.879940 4.268034 2.216311 19 C 4.441449 4.372598 2.449534 4.855861 5.829170 20 C 4.722651 4.815731 2.436686 4.643155 6.144236 21 C 4.798109 2.528341 3.430097 6.002696 5.393935 22 C 3.914228 4.503955 6.161012 4.777341 2.434869 23 C 5.057076 5.074212 2.789274 5.163332 6.512633 24 C 4.938938 5.574344 7.019253 5.307868 3.584810 25 C 5.599278 3.473298 4.013007 6.516793 6.179588 26 C 6.159463 6.716298 8.316008 6.568490 4.720784 27 C 5.221369 5.831494 7.024642 5.352750 4.125283 28 C 7.353624 7.857362 9.421201 7.640207 5.971341 29 C 6.584526 7.113613 8.298736 6.618943 5.510959 30 C 7.535225 8.029882 9.413026 7.661193 6.300430 31 C 8.918740 9.368551 10.721546 8.972050 7.720357 32 H 1.095102 2.807325 2.642891 2.159838 2.117495 33 H 2.859488 1.092762 3.455111 4.188960 2.641888 34 H 2.721327 1.089955 2.896066 4.203281 3.033001 35 H 2.159674 4.170529 3.511722 1.090463 2.734727 36 H 2.170110 4.238981 2.690567 1.092353 3.443207 37 H 2.162492 4.697756 4.009802 1.092022 2.723437 38 H 3.226752 2.447609 2.689498 3.765276 3.746757 39 H 3.733764 3.915669 2.133028 3.575740 4.906804 40 H 5.159736 5.044515 3.425996 5.647938 6.479823 41 H 5.603774 5.735083 3.423552 5.339550 6.998591 42 H 4.940875 2.861377 3.747722 6.228084 5.528725 43 H 4.949143 5.361516 7.157696 5.826311 3.494480 44 H 6.459229 4.456350 4.801332 7.244634 7.037269 45 H 6.335930 6.882895 8.582256 6.866962 4.840750 46 H 4.574505 5.225943 6.173655 4.605235 3.723459 47 H 8.291819 8.763799 10.408948 8.611295 6.867143 48 H 7.055274 7.554037 8.550685 6.955904 6.148306 16 17 18 19 20 16 C 0.000000 17 C 2.373054 0.000000 18 C 6.634270 6.766786 0.000000 19 C 1.383839 2.789368 7.991504 0.000000 20 C 2.755824 1.392024 8.106146 2.427775 0.000000 21 C 3.400850 4.183779 6.870768 4.127697 4.803187 22 C 6.651575 7.245790 1.368318 8.007281 8.520266 23 C 2.362518 2.386250 8.617014 1.386715 1.385420 24 C 7.910929 7.744793 1.475069 9.257888 9.115756 25 C 4.536595 4.156814 7.383298 5.133838 4.789653 26 C 9.125420 9.105096 2.508362 10.486896 10.472261 27 C 8.099387 7.514862 2.483857 9.394683 8.886454 28 C 10.321299 10.098978 3.779075 11.673977 11.477324 29 C 9.422840 8.686000 3.763295 10.699667 10.044777 30 C 10.454175 9.911591 4.266876 11.770299 11.283768 31 C 11.808137 11.137027 5.704719 13.108686 12.497694 32 H 2.765974 3.845805 4.315300 3.985668 4.810616 33 H 4.123097 4.470812 3.659731 5.449131 5.722342 34 H 2.940668 4.208590 4.681381 4.228593 5.208302 35 H 4.553827 3.776707 4.066045 5.570669 4.936486 36 H 3.383517 2.956331 5.333385 4.158779 3.801942 37 H 4.575048 4.588477 4.290020 5.532455 5.539393 38 H 3.965642 2.856727 4.912721 5.016454 4.170871 39 H 3.354520 1.083652 6.545400 3.872981 2.148797 40 H 2.153599 3.871979 8.656516 1.082656 3.413042 41 H 3.838846 2.167465 8.868982 3.400100 1.083191 42 H 3.330003 4.688626 7.097141 3.991026 5.198733 43 H 7.567276 8.280795 2.213365 8.914529 9.543760 44 H 5.411894 4.677855 8.123435 5.881957 5.194430 45 H 9.248627 9.496924 2.735853 10.613839 10.839296 46 H 7.330491 6.549811 2.671917 8.580544 7.910021 47 H 11.257404 11.132387 4.655731 12.619197 12.509592 48 H 9.762560 8.770160 4.633423 10.983364 10.093639 21 22 23 24 25 21 C 0.000000 22 C 6.836069 0.000000 23 C 4.754927 8.825711 0.000000 24 C 7.937737 2.537272 9.767931 0.000000 25 C 2.090789 7.697937 5.221634 8.163869 0.000000 26 C 9.016904 3.023452 11.071673 1.401226 9.323201 27 C 8.110736 3.767390 9.712796 1.400757 7.990744 28 C 10.095518 4.405527 12.173858 2.421839 10.199601 29 C 9.292887 4.948932 10.947241 2.421711 8.993550 30 C 10.219660 5.204530 12.117164 2.791950 10.049231 31 C 11.483432 6.618301 13.393843 4.229808 11.169754 32 H 4.770181 4.231540 4.838378 5.696747 5.926175 33 H 3.246637 3.814097 6.102252 4.694852 3.887584 34 H 2.643170 4.443502 5.186955 5.974282 4.134099 35 H 6.320446 4.866512 5.697830 4.855211 6.511326 36 H 5.983437 5.799167 4.303807 6.370339 6.461538 37 H 6.875215 4.680806 5.930598 5.327429 7.536800 38 H 3.771017 5.615426 5.062173 5.618519 3.253030 39 H 4.678581 7.214762 3.372735 7.352081 4.240627 40 H 4.580033 8.524307 2.162864 9.986855 5.832259 41 H 5.639720 9.387806 2.141169 9.779950 5.303852 42 H 1.081181 6.862071 4.875697 8.278373 3.151691 43 H 7.555609 1.079866 9.796442 2.942282 8.482997 44 H 3.135001 8.546670 5.757039 8.775284 1.080450 45 H 9.156365 2.727282 11.317225 2.161819 9.683981 46 H 7.470036 4.030735 8.801413 2.146217 7.236047 47 H 10.967413 5.069712 13.168788 3.406367 11.132896 48 H 9.627153 5.891374 11.098907 3.406504 9.104611 26 27 28 29 30 26 C 0.000000 27 C 2.416392 0.000000 28 C 1.385711 2.791299 0.000000 29 C 2.790464 1.386779 2.428144 0.000000 30 C 2.407534 2.408028 1.400185 1.399137 0.000000 31 C 3.721565 3.722658 2.455498 2.455448 1.437859 32 H 6.806658 6.149152 8.075885 7.527950 8.390204 33 H 5.790282 4.981214 6.891891 6.225870 7.078496 34 H 7.002373 6.446052 8.236250 7.767931 8.572879 35 H 6.179022 4.646518 7.116968 5.829229 6.966277 36 H 7.649757 6.336500 8.704551 7.570624 8.669201 37 H 6.463504 5.521268 7.553818 6.760892 7.682503 38 H 6.954006 5.267641 7.817526 6.357679 7.557381 39 H 8.742235 6.943096 9.628101 8.022214 9.307701 40 H 11.157782 10.230327 12.393303 11.562226 12.577869 41 H 11.161064 9.419918 12.092227 10.499008 11.790802 42 H 9.288742 8.611612 10.447026 9.848653 10.700676 43 H 2.916586 4.305692 4.248147 5.304264 5.279174 44 H 9.940757 8.458842 10.716254 9.352805 10.446570 45 H 1.084558 3.403861 2.134001 3.874893 3.386242 46 H 3.394070 1.083577 3.874789 2.149057 3.394958 47 H 2.149437 3.875374 1.084110 3.408707 2.156481 48 H 3.874640 2.150658 3.408599 1.084206 2.155032 31 32 33 34 35 31 C 0.000000 32 H 9.799002 0.000000 33 H 8.404995 3.329787 0.000000 34 H 9.952286 2.562191 1.782896 0.000000 35 H 8.213881 3.061693 4.266732 4.697834 0.000000 36 H 9.952263 2.504467 4.746522 4.521581 1.777619 37 H 8.993572 2.488753 4.909458 4.831731 1.774788 38 H 8.738424 4.038550 2.563936 3.504983 3.449031 39 H 10.464398 4.299509 4.512638 4.668510 3.445595 40 H 13.942792 4.520720 6.127577 4.695233 6.456908 41 H 12.940455 5.784919 6.577006 6.215768 5.488114 42 H 12.011192 4.677205 3.638518 2.535396 6.704902 43 H 6.621405 5.167997 4.628681 5.205468 5.929090 44 H 11.479074 6.866811 4.776860 5.185857 7.126120 45 H 4.587324 6.828759 5.989965 7.003094 6.638639 46 H 4.601584 5.586550 4.482666 5.948405 3.799653 47 H 2.673587 8.952482 7.784375 9.075069 8.133823 48 H 2.673012 8.063211 6.715665 8.310526 6.054051 36 37 38 39 40 36 H 0.000000 37 H 1.774298 0.000000 38 H 3.961759 4.800340 0.000000 39 H 3.090697 4.630461 2.394492 0.000000 40 H 4.978986 6.201760 5.991890 4.955571 0.000000 41 H 4.458677 6.228962 4.730529 2.502770 4.297080 42 H 6.202482 6.990058 4.581349 5.341421 4.206111 43 H 6.843898 5.658368 6.593109 8.269530 9.365522 44 H 7.148937 8.298505 3.770875 4.603427 6.608934 45 H 7.954261 6.669442 7.471704 9.246252 11.196910 46 H 5.514610 4.924414 4.351574 5.921548 9.467656 47 H 9.687279 8.462651 8.850187 10.687608 13.301496 48 H 7.821844 7.179536 6.454122 8.001176 11.902446 41 42 43 44 45 41 H 0.000000 42 H 6.121520 0.000000 43 H 10.430116 7.513708 0.000000 44 H 5.509257 4.167950 9.334737 0.000000 45 H 11.599937 9.306877 2.265641 10.380599 0.000000 46 H 8.397653 8.036881 4.774810 7.673327 4.294829 47 H 13.145563 11.272679 4.704310 11.659606 2.461789 48 H 10.443012 10.272617 6.324570 9.350202 4.959034 46 47 48 46 H 0.000000 47 H 4.958881 0.000000 48 H 2.485664 4.301031 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2894354 0.0617248 0.0598595 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3108.0229235883 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : TetraHydroFuran, Eps= 7.425700 Eps(inf)= 1.974025 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-44069.chk" B after Tr= -0.000433 -0.000131 0.000231 Rot= 1.000000 0.000002 0.000013 0.000009 Ang= 0.00 deg. ExpMin= 1.17D-01 ExpMax= 2.19D+04 ExpMxC= 3.30D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 1009 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 1009 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= 41092203. Iteration 1 A*A^-1 deviation from unit magnitude is 4.77D-15 for 1468. Iteration 1 A*A^-1 deviation from orthogonality is 2.66D-15 for 3670 240. Iteration 1 A^-1*A deviation from unit magnitude is 4.55D-15 for 1468. Iteration 1 A^-1*A deviation from orthogonality is 3.77D-15 for 3670 240. Error on total polarization charges = 0.00945 SCF Done: E(RM062X) = -1794.87981301 A.U. after 10 cycles NFock= 10 Conv=0.79D-08 -V/T= 2.0070 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000034999 0.000058173 0.000009346 2 9 0.000000475 0.000011221 -0.000001371 3 9 -0.000003600 0.000006816 0.000002042 4 8 0.000023321 -0.000008401 0.000007000 5 7 0.000175371 0.000145868 0.000075120 6 7 -0.000011942 0.000046069 0.000014071 7 7 -0.000034427 -0.000024699 -0.000016316 8 7 0.000046701 0.000049785 0.000046316 9 7 0.020424423 0.005801825 -0.009578857 10 6 -0.000065571 0.000038406 -0.000021575 11 6 0.000021358 0.000027559 -0.000024562 12 6 -0.000136854 -0.000118054 0.000051691 13 6 0.000003766 0.000022232 0.000005233 14 6 0.000023362 0.000033181 -0.000021173 15 6 0.000000098 -0.000109878 0.000014764 16 6 0.000004539 -0.000026273 0.000001688 17 6 -0.000000063 0.000019203 0.000004488 18 6 0.000009428 -0.000073030 0.000018084 19 6 0.000008766 -0.000001387 0.000007030 20 6 -0.000006859 0.000018426 0.000003904 21 6 -0.000124496 -0.000122082 -0.000110848 22 6 0.000014677 -0.000007954 -0.000024608 23 6 0.000005100 -0.000018768 -0.000003929 24 6 0.000051063 0.000018711 -0.000037794 25 6 -0.000022620 -0.000026166 -0.000019560 26 6 -0.000093979 -0.000013369 0.000000671 27 6 -0.000052945 -0.000062075 0.000053041 28 6 0.000008811 0.000066292 -0.000241387 29 6 0.000205804 0.000011342 0.000147395 30 6 -0.000512473 -0.000123546 0.000241579 31 6 -0.019985625 -0.005688397 0.009364121 32 1 -0.000007555 -0.000003763 -0.000008419 33 1 0.000001106 0.000009768 -0.000032059 34 1 0.000047443 0.000005863 0.000018540 35 1 0.000000102 0.000001817 -0.000000485 36 1 -0.000004025 -0.000018656 0.000010295 37 1 0.000003679 0.000000535 -0.000005540 38 1 -0.000001340 0.000000644 0.000000078 39 1 0.000003500 -0.000019768 -0.000003999 40 1 -0.000007720 0.000005550 -0.000004893 41 1 0.000001886 -0.000006445 -0.000001287 42 1 0.000040618 0.000029858 0.000036149 43 1 -0.000004166 -0.000001533 -0.000001053 44 1 0.000002463 0.000005486 0.000009952 45 1 -0.000013544 0.000011631 0.000009810 46 1 -0.000010704 0.000015880 0.000011183 47 1 0.000006876 -0.000003354 -0.000000823 48 1 0.000000771 0.000015457 -0.000003051 ------------------------------------------------------------------- Cartesian Forces: Max 0.020424423 RMS 0.002716621 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.023292560 RMS 0.001445093 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 -- RFO/linear search Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 63 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 -1 0 0 0 -1 0 ITU= 0 -1 0 -1 -1 0 0 -1 0 -1 0 0 -1 -1 0 -1 0 0 -1 -1 ITU= 0 0 -1 0 -1 -1 0 0 -1 0 0 -1 -1 -1 0 -1 0 0 -1 -1 ITU= 0 -1 -1 0 0 0 0 0 -1 0 0 0 0 0 -1 1 1 0 1 0 ITU= 0 0 Use linear search instead of GDIIS. Skip linear search -- no minimum in search direction. Steepest descent instead of Quadratic search. Steepest descent step scaled to max of 0.05000. Iteration 1 RMS(Cart)= 0.00313445 RMS(Int)= 0.00000035 Iteration 2 RMS(Cart)= 0.00000065 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29790 -0.00001 0.00000 -0.00002 -0.00002 3.29788 R2 3.24209 0.00002 0.00000 0.00005 0.00005 3.24213 R3 2.55468 -0.00000 0.00000 -0.00001 -0.00001 2.55468 R4 2.53213 0.00000 0.00000 0.00000 0.00000 2.53213 R5 2.65864 0.00000 0.00000 0.00001 0.00001 2.65864 R6 1.83932 -0.00000 0.00000 -0.00000 -0.00000 1.83932 R7 2.54911 -0.00000 0.00000 -0.00000 -0.00000 2.54911 R8 2.74117 0.00001 0.00000 0.00001 0.00001 2.74118 R9 2.53551 0.00000 0.00000 0.00000 0.00000 2.53551 R10 2.44878 0.00001 0.00000 0.00003 0.00003 2.44881 R11 2.60880 0.00001 0.00000 0.00002 0.00002 2.60883 R12 2.49836 -0.00000 0.00000 -0.00000 -0.00000 2.49836 R13 2.49888 0.00000 0.00000 0.00000 0.00000 2.49888 R14 2.56131 -0.00000 0.00000 -0.00000 -0.00000 2.56131 R15 2.17104 0.02329 0.00000 0.05000 0.05000 2.22104 R16 2.93969 0.00001 0.00000 0.00002 0.00002 2.93971 R17 2.92471 -0.00000 0.00000 -0.00000 -0.00000 2.92471 R18 2.89488 -0.00001 0.00000 -0.00003 -0.00003 2.89485 R19 2.89270 -0.00000 0.00000 -0.00000 -0.00000 2.89270 R20 2.84859 0.00000 0.00000 0.00001 0.00001 2.84859 R21 2.06944 0.00000 0.00000 0.00000 0.00000 2.06945 R22 2.06502 0.00000 0.00000 0.00000 0.00000 2.06502 R23 2.05972 -0.00000 0.00000 -0.00000 -0.00000 2.05971 R24 2.63334 0.00000 0.00000 0.00000 0.00000 2.63334 R25 2.63705 -0.00000 0.00000 -0.00000 -0.00000 2.63704 R26 2.06068 -0.00000 0.00000 -0.00000 -0.00000 2.06068 R27 2.06425 0.00000 0.00000 0.00000 0.00000 2.06425 R28 2.06362 0.00000 0.00000 0.00000 0.00000 2.06362 R29 2.61508 0.00000 0.00000 0.00000 0.00000 2.61508 R30 2.63054 0.00000 0.00000 0.00000 0.00000 2.63055 R31 2.04781 0.00000 0.00000 0.00000 0.00000 2.04781 R32 2.58575 -0.00001 0.00000 -0.00002 -0.00002 2.58573 R33 2.78748 0.00004 0.00000 0.00009 0.00009 2.78757 R34 2.62051 0.00000 0.00000 0.00000 0.00000 2.62051 R35 2.04592 0.00000 0.00000 0.00000 0.00000 2.04592 R36 2.61806 -0.00000 0.00000 -0.00000 -0.00000 2.61806 R37 2.04693 0.00000 0.00000 0.00000 0.00000 2.04693 R38 2.04314 0.00000 0.00000 0.00000 0.00000 2.04314 R39 2.04065 -0.00000 0.00000 -0.00001 -0.00001 2.04064 R40 2.64793 -0.00007 0.00000 -0.00015 -0.00015 2.64778 R41 2.64705 -0.00007 0.00000 -0.00015 -0.00015 2.64690 R42 2.04176 -0.00000 0.00000 -0.00000 -0.00000 2.04175 R43 2.61861 0.00009 0.00000 0.00019 0.00019 2.61880 R44 2.04952 0.00001 0.00000 0.00002 0.00002 2.04953 R45 2.62063 0.00009 0.00000 0.00019 0.00019 2.62082 R46 2.04766 0.00000 0.00000 0.00001 0.00001 2.04767 R47 2.64597 -0.00017 0.00000 -0.00037 -0.00037 2.64560 R48 2.04867 0.00001 0.00000 0.00001 0.00001 2.04868 R49 2.64399 -0.00018 0.00000 -0.00038 -0.00038 2.64361 R50 2.04885 0.00001 0.00000 0.00001 0.00001 2.04887 R51 2.71716 0.00050 0.00000 0.00107 0.00107 2.71823 A1 1.56070 -0.00000 0.00000 -0.00001 -0.00001 1.56069 A2 1.87653 0.00000 0.00000 0.00000 0.00000 1.87653 A3 2.09757 0.00001 0.00000 0.00001 0.00001 2.09759 A4 1.91313 -0.00000 0.00000 -0.00001 -0.00001 1.91313 A5 2.26426 -0.00001 0.00000 -0.00002 -0.00002 2.26424 A6 1.95077 0.00001 0.00000 0.00003 0.00003 1.95080 A7 1.79289 0.00000 0.00000 0.00001 0.00001 1.79290 A8 1.79178 -0.00000 0.00000 -0.00000 -0.00000 1.79178 A9 1.87162 -0.00002 0.00000 -0.00004 -0.00004 1.87158 A10 1.90164 -0.00001 0.00000 -0.00002 -0.00002 1.90161 A11 1.92961 0.00001 0.00000 0.00002 0.00002 1.92962 A12 1.92151 -0.00001 0.00000 -0.00002 -0.00002 1.92149 A13 1.91072 0.00001 0.00000 0.00002 0.00002 1.91074 A14 1.92795 0.00002 0.00000 0.00005 0.00005 1.92800 A15 1.94040 -0.00000 0.00000 -0.00001 -0.00001 1.94039 A16 1.94826 0.00001 0.00000 0.00001 0.00001 1.94827 A17 1.85790 0.00000 0.00000 0.00001 0.00001 1.85791 A18 1.92056 -0.00000 0.00000 -0.00001 -0.00001 1.92055 A19 1.91218 0.00001 0.00000 0.00002 0.00002 1.91220 A20 1.88242 -0.00001 0.00000 -0.00002 -0.00002 1.88240 A21 1.92762 0.00001 0.00000 0.00001 0.00001 1.92764 A22 1.89979 -0.00002 0.00000 -0.00005 -0.00005 1.89975 A23 1.87752 0.00002 0.00000 0.00004 0.00004 1.87756 A24 1.89416 -0.00004 0.00000 -0.00009 -0.00009 1.89407 A25 1.95239 0.00004 0.00000 0.00008 0.00008 1.95247 A26 1.91177 -0.00000 0.00000 -0.00001 -0.00001 1.91176 A27 2.13283 -0.00001 0.00000 -0.00001 -0.00001 2.13282 A28 2.11507 0.00000 0.00000 0.00001 0.00001 2.11508 A29 2.03528 0.00000 0.00000 0.00001 0.00001 2.03529 A30 1.91669 0.00000 0.00000 0.00000 0.00000 1.91670 A31 1.92915 0.00000 0.00000 0.00001 0.00001 1.92916 A32 1.91897 -0.00000 0.00000 -0.00000 -0.00000 1.91897 A33 1.90328 0.00001 0.00000 0.00001 0.00001 1.90330 A34 1.89924 -0.00000 0.00000 -0.00000 -0.00000 1.89924 A35 1.89606 -0.00001 0.00000 -0.00002 -0.00002 1.89604 A36 1.98863 -0.00000 0.00000 -0.00001 -0.00001 1.98863 A37 2.11414 -0.00000 0.00000 -0.00001 -0.00001 2.11413 A38 2.18041 0.00001 0.00000 0.00002 0.00002 2.18042 A39 2.07469 -0.00000 0.00000 -0.00001 -0.00001 2.07468 A40 2.04842 0.00001 0.00000 0.00001 0.00001 2.04843 A41 2.16005 -0.00000 0.00000 -0.00001 -0.00001 2.16004 A42 2.12737 -0.00000 0.00000 -0.00000 -0.00000 2.12736 A43 2.06261 0.00000 0.00000 0.00000 0.00000 2.06261 A44 2.09318 0.00000 0.00000 0.00000 0.00000 2.09318 A45 2.00322 -0.00002 0.00000 -0.00004 -0.00004 2.00318 A46 2.07566 0.00001 0.00000 0.00003 0.00003 2.07568 A47 2.20430 0.00001 0.00000 0.00001 0.00001 2.20431 A48 2.04235 -0.00000 0.00000 -0.00000 -0.00000 2.04235 A49 2.11479 0.00001 0.00000 0.00002 0.00002 2.11481 A50 2.12604 -0.00001 0.00000 -0.00002 -0.00002 2.12602 A51 2.06722 -0.00000 0.00000 -0.00000 -0.00000 2.06722 A52 2.12493 -0.00000 0.00000 -0.00000 -0.00000 2.12493 A53 2.09103 0.00000 0.00000 0.00000 0.00000 2.09103 A54 1.92542 0.00000 0.00000 0.00000 0.00000 1.92543 A55 2.13957 -0.00001 0.00000 -0.00002 -0.00002 2.13954 A56 2.21819 0.00001 0.00000 0.00002 0.00002 2.21820 A57 1.92143 0.00001 0.00000 0.00003 0.00003 1.92145 A58 2.10990 -0.00001 0.00000 -0.00002 -0.00002 2.10988 A59 2.25183 -0.00000 0.00000 -0.00000 -0.00000 2.25182 A60 2.06684 -0.00000 0.00000 -0.00000 -0.00000 2.06683 A61 2.08226 0.00000 0.00000 0.00000 0.00000 2.08226 A62 2.13409 0.00000 0.00000 0.00000 0.00000 2.13409 A63 2.11851 0.00002 0.00000 0.00004 0.00004 2.11855 A64 2.08475 0.00003 0.00000 0.00007 0.00007 2.08482 A65 2.07993 -0.00005 0.00000 -0.00011 -0.00011 2.07982 A66 2.00136 -0.00000 0.00000 -0.00000 -0.00000 2.00136 A67 2.12466 0.00000 0.00000 0.00000 0.00000 2.12467 A68 2.15715 -0.00000 0.00000 -0.00000 -0.00000 2.15714 A69 2.10633 -0.00001 0.00000 -0.00001 -0.00001 2.10631 A70 2.09974 -0.00001 0.00000 -0.00002 -0.00002 2.09972 A71 2.07705 0.00002 0.00000 0.00003 0.00003 2.07708 A72 2.10539 -0.00001 0.00000 -0.00001 -0.00001 2.10537 A73 2.07629 -0.00001 0.00000 -0.00002 -0.00002 2.07628 A74 2.10151 0.00001 0.00000 0.00003 0.00003 2.10154 A75 2.08705 0.00005 0.00000 0.00011 0.00011 2.08716 A76 2.10300 -0.00002 0.00000 -0.00005 -0.00005 2.10295 A77 2.09312 -0.00003 0.00000 -0.00006 -0.00006 2.09306 A78 2.08773 0.00005 0.00000 0.00011 0.00011 2.08784 A79 2.10329 -0.00002 0.00000 -0.00005 -0.00005 2.10324 A80 2.09216 -0.00003 0.00000 -0.00006 -0.00006 2.09210 A81 2.09992 -0.00004 0.00000 -0.00009 -0.00009 2.09984 A82 2.09103 0.00002 0.00000 0.00004 0.00004 2.09107 A83 2.09223 0.00002 0.00000 0.00005 0.00005 2.09227 A84 3.14154 -0.00001 0.00000 -0.00002 -0.00002 3.14152 A85 3.14234 -0.00005 0.00000 -0.00010 -0.00010 3.14224 D1 0.00698 -0.00003 0.00000 -0.00006 -0.00006 0.00692 D2 -3.13767 0.00000 0.00000 0.00000 0.00000 -3.13767 D3 -0.00680 0.00003 0.00000 0.00006 0.00006 -0.00675 D4 3.12735 -0.00001 0.00000 -0.00002 -0.00002 3.12734 D5 -2.89380 0.00001 0.00000 0.00002 0.00002 -2.89378 D6 -0.81445 -0.00002 0.00000 -0.00004 -0.00004 -0.81450 D7 1.30743 0.00001 0.00000 0.00001 0.00001 1.30744 D8 3.03071 -0.00001 0.00000 -0.00002 -0.00002 3.03069 D9 0.01360 0.00002 0.00000 0.00005 0.00005 0.01365 D10 -1.02368 0.00007 0.00000 0.00015 0.00015 -1.02353 D11 1.05418 0.00001 0.00000 0.00002 0.00002 1.05420 D12 3.12424 0.00001 0.00000 0.00001 0.00001 3.12426 D13 1.96523 0.00003 0.00000 0.00007 0.00007 1.96531 D14 -2.24009 -0.00002 0.00000 -0.00005 -0.00005 -2.24015 D15 -0.17003 -0.00003 0.00000 -0.00006 -0.00006 -0.17009 D16 -0.01907 -0.00005 0.00000 -0.00010 -0.00010 -0.01917 D17 3.12700 0.00002 0.00000 0.00005 0.00005 3.12705 D18 -3.02064 -0.00001 0.00000 -0.00003 -0.00003 -3.02067 D19 0.12543 0.00006 0.00000 0.00012 0.00012 0.12555 D20 -0.00501 0.00002 0.00000 0.00005 0.00005 -0.00497 D21 3.13977 -0.00001 0.00000 -0.00002 -0.00002 3.13975 D22 -0.00046 -0.00000 0.00000 -0.00000 -0.00000 -0.00046 D23 -3.13677 0.00003 0.00000 0.00007 0.00007 -3.13671 D24 -0.00412 0.00001 0.00000 0.00002 0.00002 -0.00410 D25 3.13249 -0.00002 0.00000 -0.00004 -0.00004 3.13245 D26 0.01527 0.00005 0.00000 0.00010 0.00010 0.01537 D27 -3.13106 -0.00003 0.00000 -0.00005 -0.00005 -3.13112 D28 -0.00682 -0.00004 0.00000 -0.00008 -0.00008 -0.00690 D29 3.13985 -0.00001 0.00000 -0.00002 -0.00002 3.13984 D30 -0.92685 0.00001 0.00000 0.00002 0.00002 -0.92683 D31 1.22501 0.00001 0.00000 0.00002 0.00002 1.22502 D32 -3.00830 0.00000 0.00000 0.00000 0.00000 -3.00830 D33 -2.99336 0.00004 0.00000 0.00009 0.00009 -2.99327 D34 -0.84150 0.00004 0.00000 0.00008 0.00008 -0.84142 D35 1.20838 0.00003 0.00000 0.00007 0.00007 1.20844 D36 1.16720 0.00001 0.00000 0.00003 0.00003 1.16723 D37 -2.96412 0.00001 0.00000 0.00002 0.00002 -2.96410 D38 -0.91425 0.00000 0.00000 0.00001 0.00001 -0.91424 D39 1.29079 -0.00002 0.00000 -0.00004 -0.00004 1.29075 D40 -0.79049 0.00003 0.00000 0.00006 0.00006 -0.79043 D41 -2.90170 0.00004 0.00000 0.00008 0.00008 -2.90162 D42 -2.94444 -0.00005 0.00000 -0.00012 -0.00012 -2.94456 D43 1.25747 -0.00001 0.00000 -0.00001 -0.00001 1.25746 D44 -0.85374 0.00000 0.00000 0.00000 0.00000 -0.85374 D45 -0.83210 -0.00003 0.00000 -0.00007 -0.00007 -0.83218 D46 -2.91338 0.00001 0.00000 0.00003 0.00003 -2.91335 D47 1.25860 0.00002 0.00000 0.00004 0.00004 1.25864 D48 -3.04260 0.00000 0.00000 0.00001 0.00001 -3.04259 D49 0.09994 0.00001 0.00000 0.00002 0.00002 0.09996 D50 1.18241 0.00002 0.00000 0.00004 0.00004 1.18245 D51 -1.95823 0.00002 0.00000 0.00005 0.00005 -1.95817 D52 -0.93633 0.00001 0.00000 0.00002 0.00002 -0.93631 D53 2.20621 0.00002 0.00000 0.00004 0.00004 2.20625 D54 1.10789 -0.00000 0.00000 -0.00001 -0.00001 1.10789 D55 -0.99281 -0.00001 0.00000 -0.00003 -0.00003 -0.99283 D56 -3.08600 -0.00001 0.00000 -0.00001 -0.00001 -3.08601 D57 -1.05974 -0.00000 0.00000 -0.00001 -0.00001 -1.05976 D58 3.12274 -0.00002 0.00000 -0.00003 -0.00003 3.12271 D59 1.02955 -0.00001 0.00000 -0.00002 -0.00002 1.02953 D60 -3.12658 0.00000 0.00000 0.00001 0.00001 -3.12658 D61 1.05590 -0.00001 0.00000 -0.00001 -0.00001 1.05589 D62 -1.03729 0.00000 0.00000 0.00000 0.00000 -1.03729 D63 1.85887 -0.00001 0.00000 -0.00002 -0.00002 1.85885 D64 -1.28613 0.00002 0.00000 0.00005 0.00005 -1.28608 D65 -2.26123 -0.00001 0.00000 -0.00003 -0.00003 -2.26126 D66 0.87695 0.00002 0.00000 0.00004 0.00004 0.87699 D67 -0.17617 -0.00001 0.00000 -0.00003 -0.00003 -0.17620 D68 2.96201 0.00002 0.00000 0.00005 0.00005 2.96206 D69 0.00752 0.00001 0.00000 0.00003 0.00003 0.00754 D70 3.14053 0.00000 0.00000 0.00000 0.00000 3.14053 D71 -3.13499 0.00001 0.00000 0.00002 0.00002 -3.13497 D72 -0.00198 -0.00000 0.00000 -0.00001 -0.00001 -0.00199 D73 3.14049 -0.00001 0.00000 -0.00001 -0.00001 3.14048 D74 0.00753 0.00001 0.00000 0.00002 0.00002 0.00755 D75 -0.00020 0.00000 0.00000 0.00000 0.00000 -0.00020 D76 -3.13316 0.00001 0.00000 0.00003 0.00003 -3.13313 D77 3.13579 -0.00001 0.00000 -0.00001 -0.00001 3.13578 D78 -0.00405 -0.00000 0.00000 -0.00001 -0.00001 -0.00406 D79 0.00266 0.00001 0.00000 0.00001 0.00001 0.00267 D80 -3.13718 0.00001 0.00000 0.00002 0.00002 -3.13716 D81 0.00153 0.00000 0.00000 0.00000 0.00000 0.00154 D82 -3.14006 0.00001 0.00000 0.00002 0.00002 -3.14004 D83 3.13434 -0.00001 0.00000 -0.00003 -0.00003 3.13432 D84 -0.00725 -0.00001 0.00000 -0.00001 -0.00001 -0.00726 D85 0.00566 -0.00002 0.00000 -0.00004 -0.00004 0.00562 D86 -3.12772 0.00002 0.00000 0.00004 0.00004 -3.12768 D87 3.14152 -0.00006 0.00000 -0.00012 -0.00012 3.14140 D88 0.00814 -0.00002 0.00000 -0.00004 -0.00004 0.00810 D89 -2.96494 -0.00002 0.00000 -0.00003 -0.00003 -2.96497 D90 0.17566 0.00001 0.00000 0.00001 0.00001 0.17568 D91 0.18260 0.00002 0.00000 0.00004 0.00004 0.18265 D92 -2.95998 0.00004 0.00000 0.00009 0.00009 -2.95989 D93 3.14089 0.00000 0.00000 0.00000 0.00000 3.14089 D94 -0.00119 -0.00000 0.00000 -0.00001 -0.00001 -0.00120 D95 -0.00247 -0.00000 0.00000 -0.00000 -0.00000 -0.00248 D96 3.13864 -0.00001 0.00000 -0.00001 -0.00001 3.13862 D97 3.14029 -0.00000 0.00000 -0.00001 -0.00001 3.14028 D98 -0.00081 0.00000 0.00000 0.00000 0.00000 -0.00081 D99 -0.00130 -0.00001 0.00000 -0.00002 -0.00002 -0.00132 D100 3.14078 -0.00001 0.00000 -0.00001 -0.00001 3.14077 D101 -3.13455 0.00002 0.00000 0.00004 0.00004 -3.13452 D102 0.02018 0.00001 0.00000 0.00002 0.00002 0.02020 D103 0.00803 -0.00001 0.00000 -0.00001 -0.00001 0.00802 D104 -3.12042 -0.00001 0.00000 -0.00003 -0.00003 -3.12045 D105 3.13667 -0.00003 0.00000 -0.00007 -0.00007 3.13660 D106 -0.00324 -0.00001 0.00000 -0.00001 -0.00001 -0.00325 D107 -0.00590 -0.00001 0.00000 -0.00002 -0.00002 -0.00591 D108 3.13738 0.00002 0.00000 0.00004 0.00004 3.13742 D109 -0.00470 0.00001 0.00000 0.00003 0.00003 -0.00467 D110 -3.13956 0.00000 0.00000 0.00000 0.00000 -3.13956 D111 3.12392 0.00002 0.00000 0.00004 0.00004 3.12397 D112 -0.01094 0.00001 0.00000 0.00002 0.00002 -0.01092 D113 0.00048 0.00002 0.00000 0.00003 0.00003 0.00052 D114 -3.13967 0.00002 0.00000 0.00004 0.00004 -3.13963 D115 3.14036 -0.00001 0.00000 -0.00002 -0.00002 3.14034 D116 0.00021 -0.00001 0.00000 -0.00002 -0.00002 0.00019 D117 -0.00083 -0.00001 0.00000 -0.00001 -0.00001 -0.00084 D118 -3.13903 -0.00001 0.00000 -0.00003 -0.00003 -3.13905 D119 3.13407 0.00001 0.00000 0.00001 0.00001 3.13409 D120 -0.00413 -0.00000 0.00000 -0.00000 -0.00000 -0.00413 D121 0.00292 -0.00001 0.00000 -0.00002 -0.00002 0.00291 D122 3.14112 -0.00000 0.00000 -0.00000 -0.00000 3.14112 D123 -3.14010 -0.00001 0.00000 -0.00002 -0.00002 -3.14012 D124 -0.00190 -0.00000 0.00000 -0.00000 -0.00000 -0.00191 Item Value Threshold Converged? Maximum Force 0.023293 0.000002 NO RMS Force 0.001445 0.000001 NO Maximum Displacement 0.044118 0.000006 NO RMS Displacement 0.003134 0.000004 NO Predicted change in Energy=-7.367974D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.755819 -1.546881 2.614503 2 9 0 -3.557230 -0.928356 1.739169 3 9 0 -6.937154 -0.988776 -1.495936 4 8 0 -0.783791 0.310521 -1.219193 5 7 0 -2.207605 2.003293 0.788907 6 7 0 1.569164 -1.035392 0.240267 7 7 0 -1.995667 2.745770 -0.317180 8 7 0 -3.834335 3.464276 0.770869 9 7 0 8.712847 0.771006 -1.745093 10 6 0 -1.507040 -0.178144 -0.115803 11 6 0 -0.866938 -1.536740 0.289739 12 6 0 -1.390435 0.833507 1.049662 13 6 0 -2.976294 -0.397202 -0.489948 14 6 0 -0.779174 -2.486037 -0.907896 15 6 0 0.498368 -1.347481 0.899990 16 6 0 -3.935184 -0.766483 0.451335 17 6 0 -3.419380 -0.235278 -1.803255 18 6 0 2.668317 -0.929078 1.068776 19 6 0 -5.270064 -0.971523 0.149565 20 6 0 -4.750557 -0.431793 -2.159745 21 6 0 -3.312391 2.434832 1.416180 22 6 0 2.414324 -1.168350 2.391843 23 6 0 -5.651172 -0.796618 -1.172232 24 6 0 3.973381 -0.572900 0.480625 25 6 0 -2.995143 3.610518 -0.283381 26 6 0 5.156537 -0.653970 1.226799 27 6 0 4.034645 -0.145387 -0.851811 28 6 0 6.373816 -0.307763 0.662139 29 6 0 5.247819 0.201155 -1.427612 30 6 0 6.420824 0.121917 -0.669453 31 6 0 7.682131 0.479459 -1.261349 32 1 0 -1.519351 -1.970879 1.054678 33 1 0 -0.346418 1.144388 1.136351 34 1 0 -1.722526 0.404051 1.994796 35 1 0 -0.118191 -2.064700 -1.665976 36 1 0 -1.767799 -2.644020 -1.344818 37 1 0 -0.379988 -3.451387 -0.589674 38 1 0 -1.022652 1.247001 -1.334564 39 1 0 -2.693184 0.043893 -2.557579 40 1 0 -5.980788 -1.254124 0.915824 41 1 0 -5.091772 -0.306853 -3.180169 42 1 0 -3.683835 1.977005 2.322478 43 1 0 3.093292 -1.137057 3.230966 44 1 0 -3.115152 4.370313 -1.042117 45 1 0 5.133053 -1.001356 2.253958 46 1 0 3.118146 -0.087653 -1.427000 47 1 0 7.287605 -0.373466 1.241779 48 1 0 5.292720 0.533554 -2.458638 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.444229 0.000000 3 F 8.740081 4.679043 0.000000 4 O 4.529632 4.240128 6.295127 0.000000 5 N 4.971762 3.364379 6.044966 2.987504 0.000000 6 N 2.561278 5.342104 8.681821 3.078620 4.878380 7 N 5.881521 4.490685 6.305124 2.865782 1.348932 8 N 7.041321 4.506618 5.881799 4.817918 2.186561 9 N 9.364453 12.867895 15.750601 9.522330 11.278119 10 C 3.801123 2.864789 5.661098 1.406894 2.463323 11 C 2.835131 3.115871 6.351096 2.386663 3.818165 12 C 3.566704 2.876557 6.369213 2.406082 1.450572 13 C 4.988792 2.364017 4.129210 2.416555 2.826434 14 C 3.955440 4.141367 6.364613 2.813835 5.007358 15 C 1.745163 4.162663 7.820238 2.980577 4.308401 16 C 5.224349 1.351876 3.585122 3.725839 3.281790 17 C 6.218454 3.612220 3.610669 2.754152 3.633029 18 C 2.535469 6.261539 9.942152 4.323015 5.696643 19 C 6.535917 2.337200 2.342469 4.862487 4.317053 20 C 7.372723 4.107571 2.352036 4.143779 4.592472 21 C 5.817246 3.387521 5.774116 4.225128 1.341734 22 C 1.715664 6.011907 10.129028 5.045253 5.830175 23 C 7.480093 3.588622 1.339947 4.991929 4.852187 24 C 3.981806 7.643323 11.095923 5.128401 6.703461 25 C 7.004728 5.000802 6.177640 4.081151 2.086430 26 C 4.699929 8.733129 12.400917 6.496201 7.841134 27 C 4.972949 8.059949 11.023002 4.853880 6.802534 28 C 6.075281 10.008537 13.501962 7.426509 8.888072 29 C 6.290659 9.425136 12.243127 6.036201 7.983984 30 C 6.757332 10.318241 13.429530 7.228020 8.950764 31 C 8.191586 11.717862 14.694701 8.467713 10.214328 32 H 2.790918 2.389213 6.068175 3.303986 4.042075 33 H 3.262329 3.868975 7.410608 2.536773 2.079050 34 H 3.214400 2.281839 6.427870 3.349581 2.060836 35 H 4.399378 4.971245 6.905416 2.506854 5.190439 36 H 4.821678 3.956835 5.430000 3.116627 5.132614 37 H 3.896658 4.678041 7.062732 3.835532 5.915589 38 H 5.154015 4.539174 6.325035 0.973324 2.546609 39 H 6.416901 4.489309 4.494972 2.346945 3.908197 40 H 6.953638 2.580243 2.607994 5.832254 4.986360 41 H 8.325275 5.190469 2.589805 4.773392 5.422984 42 H 5.675701 2.966041 5.827540 4.871432 2.128800 43 H 2.451889 6.818977 11.089428 6.077102 6.627590 44 H 7.960432 6.000573 6.597991 4.684924 3.127152 45 H 4.425807 8.705823 12.639294 6.985188 8.065950 46 H 4.903436 7.435863 10.095832 3.927702 6.135627 47 H 6.776836 10.870407 14.498878 8.465912 9.798627 48 H 7.116772 9.903554 12.361799 6.205639 8.304309 6 7 8 9 10 6 N 0.000000 7 N 5.226466 0.000000 8 N 7.051691 2.254064 0.000000 9 N 7.631313 10.982299 13.077292 0.000000 10 C 3.213205 2.971293 4.412450 10.392380 0.000000 11 C 2.487647 4.470153 5.834989 10.061735 1.555627 12 C 3.592649 2.427203 3.601572 10.482885 1.547690 13 C 4.647762 3.296931 4.151736 11.814234 1.531888 14 C 2.989539 5.403758 6.896266 10.070139 2.546285 15 C 1.295854 4.945343 6.476265 8.886063 2.533939 16 C 5.514953 4.085127 4.244007 12.929071 2.561967 17 C 5.449930 3.622434 4.526037 12.174027 2.551040 18 C 1.380532 6.097387 7.853330 6.880733 4.404626 19 C 6.840127 4.975721 4.703579 14.217874 3.854896 20 C 6.786992 4.591446 4.960576 13.523384 3.842193 21 C 6.103671 2.198859 1.322349 12.544653 3.526175 22 C 2.315437 6.489002 7.945723 7.781179 4.758769 23 C 7.361074 5.161622 5.023122 14.460659 4.321156 24 C 2.460067 6.876015 8.794513 5.405779 5.526895 25 C 6.533879 1.322076 1.355387 12.135752 4.073879 26 C 3.740050 8.068217 9.899677 4.848716 6.814121 27 C 2.839602 6.708896 8.808156 4.850083 5.590443 28 C 4.877715 8.962777 10.883311 3.525560 7.920220 29 C 4.224142 7.757333 9.897818 3.525896 6.891504 30 C 5.070066 8.823039 10.881828 2.613750 7.952835 31 C 6.474411 9.984357 12.069301 1.175323 9.283619 32 H 3.328261 4.935144 5.914441 10.956940 2.141045 33 H 3.037081 2.719779 4.204881 9.513802 2.159635 34 H 3.998198 3.302043 3.914424 11.091368 2.200003 35 H 2.745980 5.337114 7.093484 9.275491 2.809098 36 H 4.029330 5.491612 6.786604 11.030257 2.767493 37 H 3.213258 6.410103 7.849203 10.091741 3.494126 38 H 3.795645 2.056244 4.153880 9.755770 1.936763 39 H 5.211565 3.578556 4.907119 11.458027 2.723695 40 H 7.583271 5.779329 5.185708 15.069325 4.715550 41 H 7.523179 5.205870 5.604754 13.920802 4.717755 42 H 6.403447 3.226253 2.154557 13.102568 3.915140 43 H 3.358211 7.318687 8.672736 7.744758 5.769178 44 H 7.266978 2.101886 2.150592 12.383488 4.912489 45 H 4.093582 8.454014 10.126968 5.652309 7.098188 46 H 2.465225 5.950720 8.110723 5.669141 4.808302 47 H 5.843094 9.916608 11.774871 3.501790 8.900953 48 H 4.859069 7.912036 10.115433 3.501829 7.227179 11 12 13 14 15 11 C 0.000000 12 C 2.543541 0.000000 13 C 2.521080 2.529822 0.000000 14 C 1.530750 3.901928 3.060269 0.000000 15 C 1.507411 2.889064 3.861119 2.489352 0.000000 16 C 3.167577 3.064916 1.393504 3.842496 4.493911 17 C 3.548153 3.660336 1.395464 3.583054 4.888076 18 C 3.670719 4.424990 5.879979 4.268085 2.216355 19 C 4.441468 4.372623 2.449531 4.855931 5.829176 20 C 4.722645 4.815776 2.436683 4.643159 6.144240 21 C 4.798176 2.528338 3.430263 6.002789 5.393907 22 C 3.914234 4.503894 6.161019 4.777343 2.434871 23 C 5.057078 5.074249 2.789268 5.163369 6.512634 24 C 4.939039 5.574253 7.019321 5.308000 3.584906 25 C 5.599284 3.473310 4.013084 6.516787 6.179542 26 C 6.159514 6.716160 8.316015 6.568566 4.720837 27 C 5.221543 5.831408 7.024787 5.353003 4.125420 28 C 7.353746 7.857243 9.421246 7.640364 5.971472 29 C 6.584818 7.113591 8.298993 6.619347 5.511197 30 C 7.535428 8.029787 9.413158 7.661479 6.300616 31 C 8.919502 9.368968 10.722202 8.972891 7.721110 32 H 1.095103 2.807352 2.642918 2.159848 2.117485 33 H 2.859395 1.092764 3.455083 4.188820 2.641769 34 H 2.721382 1.089952 2.896186 4.203349 3.032959 35 H 2.159672 4.170479 3.511743 1.090462 2.734726 36 H 2.170114 4.239001 2.690623 1.092355 3.443209 37 H 2.162489 4.697737 4.009837 1.092023 2.723421 38 H 3.226735 2.447606 2.689516 3.765222 3.746742 39 H 3.733738 3.915717 2.133029 3.575673 4.906803 40 H 5.159779 5.044547 3.426003 5.648040 6.479848 41 H 5.603758 5.735136 3.423550 5.339529 6.998591 42 H 4.940986 2.861352 3.747962 6.228251 5.528698 43 H 4.949139 5.361437 7.157685 5.826312 3.494474 44 H 6.459225 4.456366 4.801393 7.244608 7.037222 45 H 6.335983 6.882800 8.582281 6.867025 4.840799 46 H 4.574706 5.225867 6.173823 4.605520 3.723612 47 H 8.291933 8.763679 10.408990 8.611445 6.867260 48 H 7.055570 7.553985 8.550944 6.956337 6.148535 16 17 18 19 20 16 C 0.000000 17 C 2.373059 0.000000 18 C 6.634297 6.766830 0.000000 19 C 1.383839 2.789372 7.991536 0.000000 20 C 2.755828 1.392026 8.106191 2.427779 0.000000 21 C 3.401061 4.183981 6.870622 4.127960 4.803447 22 C 6.651565 7.245797 1.368310 8.007269 8.520269 23 C 2.362518 2.386250 8.617051 1.386717 1.385419 24 C 7.910988 7.744870 1.475118 9.257957 9.115841 25 C 4.536697 4.156938 7.383159 5.133986 4.789832 26 C 9.125426 9.105103 2.508365 10.486910 10.472276 27 C 8.099514 7.515040 2.483883 9.394832 8.886648 28 C 10.321354 10.099016 3.779168 11.674042 11.477373 29 C 9.423074 8.686307 3.763404 10.699931 10.045107 30 C 10.454297 9.911747 4.267006 11.770440 11.283941 31 C 11.808796 11.137687 5.705417 13.109362 12.498369 32 H 2.766016 3.845804 4.315334 3.985698 4.810613 33 H 4.123095 4.470778 3.659571 5.449139 5.722328 34 H 2.940795 4.208711 4.681266 4.228724 5.208437 35 H 4.553878 3.776702 4.066096 5.570728 4.936498 36 H 3.383618 2.956336 5.333441 4.158880 3.801960 37 H 4.575131 4.588468 4.290065 5.532544 5.539399 38 H 3.965652 2.856769 4.912699 5.016473 4.170917 39 H 3.354526 1.083652 6.545443 3.872985 2.148798 40 H 2.153611 3.871982 8.656562 1.082656 3.413037 41 H 3.838851 2.167466 8.869029 3.400103 1.083191 42 H 3.330327 4.688903 7.096966 3.991427 5.199089 43 H 7.567241 8.280790 2.213351 8.914491 9.543748 44 H 5.411980 4.677965 8.123296 5.882089 5.194600 45 H 9.248651 9.496945 2.735837 10.613868 10.839323 46 H 7.330649 6.550008 2.671935 8.580725 7.910236 47 H 11.257454 11.132424 4.655798 12.619257 12.509641 48 H 9.762799 8.770480 4.633511 10.983641 10.093990 21 22 23 24 25 21 C 0.000000 22 C 6.835942 0.000000 23 C 4.755212 8.825703 0.000000 24 C 7.937518 2.537316 9.768009 0.000000 25 C 2.090787 7.697839 5.221818 8.163640 0.000000 26 C 9.016613 3.023516 11.071688 1.401145 9.322896 27 C 8.110503 3.767384 9.712972 1.400680 7.990485 28 C 10.095198 4.405686 12.173916 2.421846 10.199232 29 C 9.292667 4.948988 10.947547 2.421719 8.993300 30 C 10.219340 5.204649 12.117326 2.792030 10.048872 31 C 11.483560 6.618979 13.394524 4.230456 11.169786 32 H 4.770322 4.231531 4.838385 5.696839 5.926243 33 H 3.246620 3.814015 6.102251 4.694648 3.887567 34 H 2.643206 4.443379 5.187092 5.974153 4.134135 35 H 6.320474 4.866515 5.697868 4.855339 6.511260 36 H 5.983612 5.799171 4.303867 6.370473 6.461599 37 H 6.875319 4.680799 5.930646 5.327574 7.536799 38 H 3.771000 5.615410 5.062206 5.618478 3.252986 39 H 4.678758 7.214773 3.372735 7.352156 4.240751 40 H 4.580294 8.524311 2.162853 9.986938 5.832401 41 H 5.639988 9.387809 2.141170 9.780040 5.304057 42 H 1.081181 6.861895 4.876105 8.278127 3.151692 43 H 7.555436 1.079863 9.796412 2.942313 8.482873 44 H 3.134999 8.546577 5.757213 8.775044 1.080450 45 H 9.156134 2.727341 11.317253 2.161741 9.683752 46 H 7.469833 4.030736 8.801618 2.146142 7.235788 47 H 10.967081 5.069848 13.168844 3.406349 11.132527 48 H 9.626890 5.891418 11.099233 3.406488 9.104291 26 27 28 29 30 26 C 0.000000 27 C 2.416178 0.000000 28 C 1.385810 2.791080 0.000000 29 C 2.790246 1.386878 2.427741 0.000000 30 C 2.407529 2.408019 1.399990 1.398937 0.000000 31 C 3.722119 3.723212 2.455852 2.455803 1.438427 32 H 6.806714 6.149308 8.076022 7.528219 8.390399 33 H 5.790060 4.980966 6.891674 6.225680 7.078273 34 H 7.002195 6.445935 8.236104 7.767867 8.572746 35 H 6.179083 4.646792 7.117100 5.829664 6.966568 36 H 7.649833 6.336764 8.704704 7.571049 8.669491 37 H 6.463608 5.521533 7.554024 6.761318 7.682832 38 H 6.953895 5.267642 7.817407 6.357772 7.557349 39 H 8.742234 6.943282 9.628122 8.022536 9.307860 40 H 11.157818 10.230480 12.393393 11.562489 12.578020 41 H 11.161080 9.420128 12.092272 10.499365 11.790989 42 H 9.288418 8.611364 10.446685 9.848414 10.700334 43 H 2.916683 4.305650 4.248346 5.304258 5.279276 44 H 9.940435 8.458568 10.715848 9.352528 10.446176 45 H 1.084566 3.403672 2.134117 3.874683 3.386212 46 H 3.393878 1.083581 3.874576 2.149167 3.394920 47 H 2.149502 3.875163 1.084117 3.408308 2.156275 48 H 3.874430 2.150723 3.408201 1.084214 2.154820 31 32 33 34 35 31 C 0.000000 32 H 9.799765 0.000000 33 H 8.405278 3.329764 0.000000 34 H 9.952675 2.562303 1.782891 0.000000 35 H 8.214712 3.061700 4.266541 4.697858 0.000000 36 H 9.953103 2.504481 4.746426 4.521704 1.777628 37 H 8.994468 2.488763 4.909321 4.831800 1.774786 38 H 8.738863 4.038557 2.563834 3.505001 3.448948 39 H 10.465041 4.299488 4.512596 4.668620 3.445535 40 H 13.943484 4.520779 6.127611 4.695372 6.456993 41 H 12.941127 5.784903 6.576992 6.215904 5.488107 42 H 12.011313 4.677403 3.638475 2.535408 6.704995 43 H 6.622044 5.167974 4.628607 5.205308 5.929096 44 H 11.479030 6.866867 4.776841 5.185893 7.126035 45 H 4.587809 6.828816 5.989814 7.002950 6.638686 46 H 4.602067 5.586738 4.482399 5.948325 3.799961 47 H 2.673720 8.952609 7.784170 9.074913 8.133949 48 H 2.673147 8.063490 6.715426 8.310447 6.054518 36 37 38 39 40 36 H 0.000000 37 H 1.774290 0.000000 38 H 3.961741 4.800284 0.000000 39 H 3.090632 4.630390 2.394559 0.000000 40 H 4.979115 6.201891 5.991910 4.955575 0.000000 41 H 4.458661 6.228938 4.730587 2.502771 4.297072 42 H 6.202752 6.990241 4.581349 5.341655 4.206526 43 H 6.843898 5.658363 6.593086 8.269534 9.365495 44 H 7.148976 8.298483 3.770831 4.603542 6.609062 45 H 7.954325 6.669521 7.471634 9.246266 11.196962 46 H 5.514909 4.924709 4.351558 5.921745 9.467844 47 H 9.687427 8.462848 8.850075 10.687631 13.301581 48 H 7.822308 7.179999 6.454182 8.001513 11.902721 41 42 43 44 45 41 H 0.000000 42 H 6.121880 0.000000 43 H 10.430108 7.513466 0.000000 44 H 5.509462 4.167953 9.334621 0.000000 45 H 11.599962 9.306602 2.265742 10.380358 0.000000 46 H 8.397881 8.036687 4.774779 7.673044 4.294666 47 H 13.145609 11.272317 4.704488 11.659202 2.461879 48 H 10.443398 10.272349 6.324557 9.349843 4.958831 46 47 48 46 H 0.000000 47 H 4.958675 0.000000 48 H 2.485749 4.300621 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2892788 0.0616797 0.0598128 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3107.1489777451 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : TetraHydroFuran, Eps= 7.425700 Eps(inf)= 1.974025 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-44069.chk" B after Tr= 0.000420 0.000160 -0.000211 Rot= 1.000000 -0.000011 -0.000011 -0.000011 Ang= -0.00 deg. ExpMin= 1.17D-01 ExpMax= 2.19D+04 ExpMxC= 3.30D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 1009 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 1009 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= 41114412. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 1851. Iteration 1 A*A^-1 deviation from orthogonality is 2.11D-15 for 2984 210. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 1851. Iteration 1 A^-1*A deviation from orthogonality is 2.02D-15 for 2530 2074. Error on total polarization charges = 0.00946 SCF Done: E(RM062X) = -1794.87932343 A.U. after 10 cycles NFock= 10 Conv=0.84D-08 -V/T= 2.0070 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000024801 0.000065270 0.000015682 2 9 0.000002437 0.000009540 -0.000000696 3 9 0.000001236 0.000007056 0.000002948 4 8 0.000021998 -0.000012091 0.000010002 5 7 0.000162809 0.000132154 0.000074268 6 7 -0.000006017 0.000052689 -0.000003026 7 7 -0.000030007 -0.000023753 -0.000018843 8 7 0.000040802 0.000038166 0.000041511 9 7 -0.036005917 -0.010160511 0.016909512 10 6 -0.000053207 0.000039309 -0.000020818 11 6 0.000014721 0.000026769 -0.000024811 12 6 -0.000126811 -0.000103797 0.000041004 13 6 0.000001203 0.000019533 0.000008088 14 6 0.000026729 0.000025983 -0.000020045 15 6 0.000030386 -0.000092581 -0.000017413 16 6 0.000002106 -0.000022328 0.000001059 17 6 -0.000000298 0.000016673 0.000001957 18 6 0.000028309 -0.000061106 -0.000047871 19 6 0.000008246 -0.000001686 0.000006142 20 6 -0.000004785 0.000018304 0.000003574 21 6 -0.000115990 -0.000111307 -0.000099683 22 6 -0.000003835 -0.000017414 0.000020956 23 6 0.000001118 -0.000018276 -0.000004105 24 6 -0.000105259 -0.000021560 0.000037500 25 6 -0.000017240 -0.000021905 -0.000014966 26 6 0.000168251 0.000026818 -0.000005633 27 6 0.000107989 0.000015994 -0.000128448 28 6 -0.000011083 -0.000145757 0.000417129 29 6 -0.000378686 0.000051247 -0.000238123 30 6 0.000898882 0.000269910 -0.000411057 31 6 0.035232847 0.009934719 -0.016554196 32 1 -0.000007558 -0.000004212 -0.000009478 33 1 0.000001385 0.000011350 -0.000027598 34 1 0.000040904 0.000004639 0.000017118 35 1 -0.000001014 0.000002597 -0.000001605 36 1 -0.000002367 -0.000015373 0.000012157 37 1 0.000003433 0.000000712 -0.000006025 38 1 -0.000002946 0.000003259 -0.000000631 39 1 0.000003013 -0.000018427 -0.000003817 40 1 -0.000006230 0.000005354 -0.000003701 41 1 0.000001949 -0.000005937 -0.000000973 42 1 0.000037340 0.000029735 0.000034989 43 1 -0.000001558 -0.000003285 0.000006134 44 1 0.000002302 0.000004696 0.000009185 45 1 0.000016587 0.000020471 -0.000007022 46 1 0.000010502 0.000021804 -0.000005287 47 1 -0.000008679 -0.000003399 -0.000008550 48 1 -0.000002800 0.000009953 0.000013506 ------------------------------------------------------------------- Cartesian Forces: Max 0.036005917 RMS 0.004788131 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.041056585 RMS 0.002547092 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 -- RFO/linear search Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 63 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 -1 0 0 0 -1 ITU= 0 0 -1 0 -1 -1 0 0 -1 0 -1 0 0 -1 -1 0 -1 0 0 -1 ITU= -1 0 0 -1 0 -1 -1 0 0 -1 0 0 -1 -1 -1 0 -1 0 0 -1 ITU= -1 0 -1 -1 0 0 0 0 0 -1 0 0 0 0 0 -1 1 1 0 1 ITU= 0 0 0 Use linear search instead of GDIIS. Skip linear search -- no minimum in search direction. Steepest descent instead of Quadratic search. Steepest descent step scaled to max of 0.05000. Iteration 1 RMS(Cart)= 0.00314622 RMS(Int)= 0.00000027 Iteration 2 RMS(Cart)= 0.00000048 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29788 0.00002 0.00000 0.00003 0.00003 3.29791 R2 3.24213 -0.00004 0.00000 -0.00005 -0.00005 3.24209 R3 2.55468 -0.00000 0.00000 -0.00000 -0.00000 2.55467 R4 2.53213 -0.00000 0.00000 -0.00000 -0.00000 2.53213 R5 2.65864 0.00000 0.00000 0.00000 0.00000 2.65865 R6 1.83932 0.00000 0.00000 0.00000 0.00000 1.83932 R7 2.54911 0.00000 0.00000 0.00000 0.00000 2.54911 R8 2.74118 -0.00000 0.00000 -0.00000 -0.00000 2.74118 R9 2.53551 0.00000 0.00000 0.00000 0.00000 2.53551 R10 2.44881 -0.00002 0.00000 -0.00003 -0.00003 2.44878 R11 2.60883 -0.00002 0.00000 -0.00002 -0.00002 2.60880 R12 2.49836 -0.00000 0.00000 -0.00000 -0.00000 2.49836 R13 2.49888 -0.00000 0.00000 -0.00000 -0.00000 2.49887 R14 2.56131 0.00000 0.00000 0.00000 0.00000 2.56131 R15 2.22104 -0.04106 0.00000 -0.05000 -0.05000 2.17104 R16 2.93971 0.00001 0.00000 0.00001 0.00001 2.93972 R17 2.92471 -0.00000 0.00000 -0.00000 -0.00000 2.92471 R18 2.89485 -0.00001 0.00000 -0.00002 -0.00002 2.89483 R19 2.89270 -0.00000 0.00000 -0.00000 -0.00000 2.89270 R20 2.84859 -0.00000 0.00000 -0.00000 -0.00000 2.84859 R21 2.06945 0.00000 0.00000 0.00000 0.00000 2.06945 R22 2.06502 0.00000 0.00000 0.00000 0.00000 2.06503 R23 2.05971 -0.00000 0.00000 -0.00000 -0.00000 2.05971 R24 2.63334 -0.00000 0.00000 -0.00000 -0.00000 2.63334 R25 2.63704 -0.00000 0.00000 -0.00000 -0.00000 2.63704 R26 2.06068 -0.00000 0.00000 -0.00000 -0.00000 2.06067 R27 2.06425 -0.00000 0.00000 -0.00000 -0.00000 2.06425 R28 2.06362 0.00000 0.00000 0.00000 0.00000 2.06363 R29 2.61508 -0.00000 0.00000 -0.00000 -0.00000 2.61507 R30 2.63055 -0.00000 0.00000 -0.00000 -0.00000 2.63055 R31 2.04781 0.00000 0.00000 0.00000 0.00000 2.04781 R32 2.58573 0.00001 0.00000 0.00002 0.00002 2.58575 R33 2.78757 -0.00008 0.00000 -0.00010 -0.00010 2.78747 R34 2.62051 0.00000 0.00000 0.00000 0.00000 2.62052 R35 2.04592 -0.00000 0.00000 -0.00000 -0.00000 2.04592 R36 2.61806 0.00000 0.00000 0.00000 0.00000 2.61806 R37 2.04693 -0.00000 0.00000 -0.00000 -0.00000 2.04693 R38 2.04314 0.00000 0.00000 0.00000 0.00000 2.04314 R39 2.04064 0.00000 0.00000 0.00001 0.00001 2.04065 R40 2.64778 0.00013 0.00000 0.00015 0.00015 2.64793 R41 2.64690 0.00012 0.00000 0.00015 0.00015 2.64705 R42 2.04175 -0.00000 0.00000 -0.00000 -0.00000 2.04175 R43 2.61880 -0.00016 0.00000 -0.00019 -0.00019 2.61861 R44 2.04953 -0.00001 0.00000 -0.00001 -0.00001 2.04952 R45 2.62082 -0.00015 0.00000 -0.00019 -0.00019 2.62063 R46 2.04767 -0.00001 0.00000 -0.00001 -0.00001 2.04766 R47 2.64560 0.00030 0.00000 0.00037 0.00037 2.64597 R48 2.04868 -0.00001 0.00000 -0.00001 -0.00001 2.04867 R49 2.64361 0.00031 0.00000 0.00038 0.00038 2.64399 R50 2.04887 -0.00001 0.00000 -0.00001 -0.00001 2.04885 R51 2.71823 -0.00088 0.00000 -0.00107 -0.00107 2.71716 A1 1.56069 0.00000 0.00000 0.00001 0.00001 1.56070 A2 1.87653 0.00000 0.00000 0.00000 0.00000 1.87653 A3 2.09759 0.00000 0.00000 0.00000 0.00000 2.09759 A4 1.91313 -0.00000 0.00000 -0.00000 -0.00000 1.91313 A5 2.26424 -0.00001 0.00000 -0.00001 -0.00001 2.26423 A6 1.95080 -0.00002 0.00000 -0.00003 -0.00003 1.95077 A7 1.79290 -0.00000 0.00000 -0.00000 -0.00000 1.79290 A8 1.79178 0.00000 0.00000 0.00000 0.00000 1.79178 A9 1.87158 -0.00002 0.00000 -0.00002 -0.00002 1.87156 A10 1.90161 -0.00001 0.00000 -0.00001 -0.00001 1.90160 A11 1.92962 0.00001 0.00000 0.00001 0.00001 1.92963 A12 1.92149 -0.00000 0.00000 -0.00000 -0.00000 1.92149 A13 1.91074 0.00001 0.00000 0.00001 0.00001 1.91075 A14 1.92800 0.00002 0.00000 0.00002 0.00002 1.92802 A15 1.94039 -0.00000 0.00000 -0.00000 -0.00000 1.94039 A16 1.94827 0.00000 0.00000 0.00000 0.00000 1.94827 A17 1.85791 0.00000 0.00000 0.00000 0.00000 1.85791 A18 1.92055 -0.00000 0.00000 -0.00001 -0.00001 1.92055 A19 1.91220 0.00001 0.00000 0.00001 0.00001 1.91220 A20 1.88240 -0.00001 0.00000 -0.00001 -0.00001 1.88239 A21 1.92764 0.00000 0.00000 0.00000 0.00000 1.92764 A22 1.89975 -0.00002 0.00000 -0.00002 -0.00002 1.89972 A23 1.87756 0.00002 0.00000 0.00002 0.00002 1.87759 A24 1.89407 -0.00003 0.00000 -0.00004 -0.00004 1.89403 A25 1.95247 0.00004 0.00000 0.00004 0.00004 1.95252 A26 1.91176 -0.00000 0.00000 -0.00000 -0.00000 1.91176 A27 2.13282 -0.00001 0.00000 -0.00001 -0.00001 2.13280 A28 2.11508 0.00000 0.00000 0.00001 0.00001 2.11508 A29 2.03529 0.00001 0.00000 0.00001 0.00001 2.03530 A30 1.91670 0.00000 0.00000 0.00000 0.00000 1.91670 A31 1.92916 -0.00000 0.00000 -0.00000 -0.00000 1.92916 A32 1.91897 0.00000 0.00000 0.00000 0.00000 1.91897 A33 1.90330 0.00001 0.00000 0.00001 0.00001 1.90330 A34 1.89924 -0.00000 0.00000 -0.00000 -0.00000 1.89924 A35 1.89604 -0.00001 0.00000 -0.00001 -0.00001 1.89604 A36 1.98863 0.00001 0.00000 0.00001 0.00001 1.98863 A37 2.11413 -0.00000 0.00000 -0.00000 -0.00000 2.11413 A38 2.18042 -0.00000 0.00000 -0.00000 -0.00000 2.18042 A39 2.07468 -0.00000 0.00000 -0.00001 -0.00001 2.07467 A40 2.04843 0.00001 0.00000 0.00001 0.00001 2.04844 A41 2.16004 -0.00000 0.00000 -0.00000 -0.00000 2.16004 A42 2.12736 -0.00000 0.00000 -0.00000 -0.00000 2.12736 A43 2.06261 0.00000 0.00000 0.00000 0.00000 2.06261 A44 2.09318 0.00000 0.00000 0.00000 0.00000 2.09318 A45 2.00318 0.00003 0.00000 0.00004 0.00004 2.00322 A46 2.07568 -0.00002 0.00000 -0.00002 -0.00002 2.07566 A47 2.20431 -0.00001 0.00000 -0.00001 -0.00001 2.20430 A48 2.04235 -0.00000 0.00000 -0.00000 -0.00000 2.04235 A49 2.11481 0.00001 0.00000 0.00001 0.00001 2.11482 A50 2.12602 -0.00001 0.00000 -0.00001 -0.00001 2.12601 A51 2.06722 -0.00000 0.00000 -0.00000 -0.00000 2.06722 A52 2.12493 -0.00000 0.00000 -0.00000 -0.00000 2.12493 A53 2.09103 0.00000 0.00000 0.00000 0.00000 2.09103 A54 1.92543 -0.00000 0.00000 -0.00000 -0.00000 1.92543 A55 2.13954 -0.00001 0.00000 -0.00001 -0.00001 2.13954 A56 2.21820 0.00001 0.00000 0.00001 0.00001 2.21821 A57 1.92145 -0.00002 0.00000 -0.00002 -0.00002 1.92143 A58 2.10988 0.00000 0.00000 0.00000 0.00000 2.10989 A59 2.25182 0.00002 0.00000 0.00002 0.00002 2.25184 A60 2.06683 -0.00000 0.00000 -0.00000 -0.00000 2.06683 A61 2.08226 -0.00000 0.00000 -0.00000 -0.00000 2.08226 A62 2.13409 0.00000 0.00000 0.00000 0.00000 2.13410 A63 2.11855 -0.00004 0.00000 -0.00004 -0.00004 2.11851 A64 2.08482 -0.00006 0.00000 -0.00007 -0.00007 2.08475 A65 2.07982 0.00009 0.00000 0.00011 0.00011 2.07993 A66 2.00136 -0.00000 0.00000 -0.00000 -0.00000 2.00136 A67 2.12467 0.00000 0.00000 0.00000 0.00000 2.12467 A68 2.15714 -0.00000 0.00000 -0.00000 -0.00000 2.15714 A69 2.10631 0.00001 0.00000 0.00001 0.00001 2.10632 A70 2.09972 0.00001 0.00000 0.00002 0.00002 2.09974 A71 2.07708 -0.00002 0.00000 -0.00003 -0.00003 2.07705 A72 2.10537 0.00001 0.00000 0.00001 0.00001 2.10539 A73 2.07628 0.00001 0.00000 0.00001 0.00001 2.07629 A74 2.10154 -0.00002 0.00000 -0.00003 -0.00003 2.10151 A75 2.08716 -0.00009 0.00000 -0.00011 -0.00011 2.08705 A76 2.10295 0.00005 0.00000 0.00006 0.00006 2.10300 A77 2.09306 0.00005 0.00000 0.00006 0.00006 2.09312 A78 2.08784 -0.00009 0.00000 -0.00011 -0.00011 2.08773 A79 2.10324 0.00005 0.00000 0.00006 0.00006 2.10330 A80 2.09210 0.00005 0.00000 0.00006 0.00006 2.09215 A81 2.09984 0.00007 0.00000 0.00009 0.00009 2.09993 A82 2.09107 -0.00004 0.00000 -0.00005 -0.00005 2.09102 A83 2.09227 -0.00003 0.00000 -0.00004 -0.00004 2.09223 A84 3.14152 -0.00001 0.00000 -0.00002 -0.00002 3.14151 A85 3.14224 -0.00004 0.00000 -0.00005 -0.00005 3.14219 D1 0.00692 -0.00003 0.00000 -0.00003 -0.00003 0.00689 D2 -3.13767 0.00000 0.00000 0.00000 0.00000 -3.13766 D3 -0.00675 0.00003 0.00000 0.00003 0.00003 -0.00672 D4 3.12734 -0.00001 0.00000 -0.00001 -0.00001 3.12733 D5 -2.89378 0.00001 0.00000 0.00001 0.00001 -2.89377 D6 -0.81450 -0.00002 0.00000 -0.00002 -0.00002 -0.81451 D7 1.30744 0.00001 0.00000 0.00001 0.00001 1.30745 D8 3.03069 -0.00001 0.00000 -0.00001 -0.00001 3.03068 D9 0.01365 0.00002 0.00000 0.00003 0.00003 0.01367 D10 -1.02353 0.00006 0.00000 0.00008 0.00008 -1.02345 D11 1.05420 0.00001 0.00000 0.00001 0.00001 1.05422 D12 3.12426 0.00001 0.00000 0.00001 0.00001 3.12427 D13 1.96531 0.00003 0.00000 0.00004 0.00004 1.96534 D14 -2.24015 -0.00002 0.00000 -0.00003 -0.00003 -2.24017 D15 -0.17009 -0.00003 0.00000 -0.00003 -0.00003 -0.17012 D16 -0.01917 -0.00004 0.00000 -0.00005 -0.00005 -0.01922 D17 3.12705 0.00002 0.00000 0.00003 0.00003 3.12708 D18 -3.02067 -0.00001 0.00000 -0.00001 -0.00001 -3.02069 D19 0.12555 0.00005 0.00000 0.00006 0.00006 0.12562 D20 -0.00497 0.00002 0.00000 0.00003 0.00003 -0.00494 D21 3.13975 -0.00001 0.00000 -0.00001 -0.00001 3.13974 D22 -0.00046 -0.00000 0.00000 -0.00000 -0.00000 -0.00046 D23 -3.13671 0.00003 0.00000 0.00004 0.00004 -3.13667 D24 -0.00410 0.00001 0.00000 0.00001 0.00001 -0.00410 D25 3.13245 -0.00002 0.00000 -0.00002 -0.00002 3.13243 D26 0.01537 0.00004 0.00000 0.00005 0.00005 0.01542 D27 -3.13112 -0.00002 0.00000 -0.00003 -0.00003 -3.13115 D28 -0.00690 -0.00003 0.00000 -0.00004 -0.00004 -0.00693 D29 3.13984 -0.00001 0.00000 -0.00001 -0.00001 3.13983 D30 -0.92683 0.00001 0.00000 0.00001 0.00001 -0.92682 D31 1.22502 0.00001 0.00000 0.00001 0.00001 1.22503 D32 -3.00830 0.00000 0.00000 0.00000 0.00000 -3.00829 D33 -2.99327 0.00004 0.00000 0.00004 0.00004 -2.99323 D34 -0.84142 0.00003 0.00000 0.00004 0.00004 -0.84138 D35 1.20844 0.00003 0.00000 0.00003 0.00003 1.20848 D36 1.16723 0.00001 0.00000 0.00002 0.00002 1.16725 D37 -2.96410 0.00001 0.00000 0.00001 0.00001 -2.96409 D38 -0.91424 0.00001 0.00000 0.00001 0.00001 -0.91423 D39 1.29075 -0.00002 0.00000 -0.00002 -0.00002 1.29073 D40 -0.79043 0.00003 0.00000 0.00003 0.00003 -0.79039 D41 -2.90162 0.00003 0.00000 0.00004 0.00004 -2.90158 D42 -2.94456 -0.00005 0.00000 -0.00006 -0.00006 -2.94461 D43 1.25746 -0.00000 0.00000 -0.00001 -0.00001 1.25745 D44 -0.85374 -0.00000 0.00000 -0.00000 -0.00000 -0.85374 D45 -0.83218 -0.00003 0.00000 -0.00004 -0.00004 -0.83222 D46 -2.91335 0.00001 0.00000 0.00001 0.00001 -2.91334 D47 1.25864 0.00002 0.00000 0.00002 0.00002 1.25866 D48 -3.04259 0.00000 0.00000 0.00000 0.00000 -3.04259 D49 0.09996 0.00001 0.00000 0.00001 0.00001 0.09998 D50 1.18245 0.00002 0.00000 0.00002 0.00002 1.18248 D51 -1.95817 0.00003 0.00000 0.00003 0.00003 -1.95814 D52 -0.93631 0.00001 0.00000 0.00001 0.00001 -0.93630 D53 2.20625 0.00002 0.00000 0.00002 0.00002 2.20627 D54 1.10789 -0.00001 0.00000 -0.00001 -0.00001 1.10788 D55 -0.99283 -0.00001 0.00000 -0.00002 -0.00002 -0.99285 D56 -3.08601 -0.00001 0.00000 -0.00001 -0.00001 -3.08601 D57 -1.05976 -0.00001 0.00000 -0.00001 -0.00001 -1.05976 D58 3.12271 -0.00001 0.00000 -0.00002 -0.00002 3.12269 D59 1.02953 -0.00001 0.00000 -0.00001 -0.00001 1.02953 D60 -3.12658 0.00000 0.00000 0.00000 0.00000 -3.12657 D61 1.05589 -0.00001 0.00000 -0.00001 -0.00001 1.05588 D62 -1.03729 0.00000 0.00000 0.00000 0.00000 -1.03728 D63 1.85885 -0.00001 0.00000 -0.00001 -0.00001 1.85884 D64 -1.28608 0.00002 0.00000 0.00003 0.00003 -1.28606 D65 -2.26126 -0.00001 0.00000 -0.00001 -0.00001 -2.26128 D66 0.87699 0.00002 0.00000 0.00002 0.00002 0.87702 D67 -0.17620 -0.00001 0.00000 -0.00001 -0.00001 -0.17621 D68 2.96206 0.00002 0.00000 0.00003 0.00003 2.96208 D69 0.00754 0.00001 0.00000 0.00001 0.00001 0.00756 D70 3.14053 0.00000 0.00000 0.00000 0.00000 3.14053 D71 -3.13497 0.00001 0.00000 0.00001 0.00001 -3.13497 D72 -0.00199 -0.00000 0.00000 -0.00000 -0.00000 -0.00199 D73 3.14048 -0.00000 0.00000 -0.00001 -0.00001 3.14047 D74 0.00755 0.00001 0.00000 0.00001 0.00001 0.00756 D75 -0.00020 0.00000 0.00000 0.00000 0.00000 -0.00020 D76 -3.13313 0.00001 0.00000 0.00002 0.00002 -3.13311 D77 3.13578 -0.00000 0.00000 -0.00001 -0.00001 3.13577 D78 -0.00406 -0.00000 0.00000 -0.00000 -0.00000 -0.00406 D79 0.00267 0.00001 0.00000 0.00001 0.00001 0.00268 D80 -3.13716 0.00001 0.00000 0.00001 0.00001 -3.13715 D81 0.00154 0.00000 0.00000 0.00000 0.00000 0.00154 D82 -3.14004 0.00001 0.00000 0.00001 0.00001 -3.14003 D83 3.13432 -0.00001 0.00000 -0.00001 -0.00001 3.13430 D84 -0.00726 -0.00001 0.00000 -0.00001 -0.00001 -0.00727 D85 0.00562 -0.00002 0.00000 -0.00002 -0.00002 0.00559 D86 -3.12768 0.00002 0.00000 0.00002 0.00002 -3.12766 D87 3.14140 -0.00005 0.00000 -0.00007 -0.00007 3.14134 D88 0.00810 -0.00002 0.00000 -0.00002 -0.00002 0.00808 D89 -2.96497 -0.00002 0.00000 -0.00002 -0.00002 -2.96500 D90 0.17568 0.00000 0.00000 0.00000 0.00000 0.17568 D91 0.18265 0.00002 0.00000 0.00002 0.00002 0.18267 D92 -2.95989 0.00004 0.00000 0.00005 0.00005 -2.95984 D93 3.14089 0.00000 0.00000 0.00000 0.00000 3.14089 D94 -0.00120 -0.00000 0.00000 -0.00000 -0.00000 -0.00120 D95 -0.00248 -0.00000 0.00000 -0.00000 -0.00000 -0.00248 D96 3.13862 -0.00001 0.00000 -0.00001 -0.00001 3.13861 D97 3.14028 -0.00000 0.00000 -0.00000 -0.00000 3.14028 D98 -0.00081 0.00000 0.00000 0.00000 0.00000 -0.00081 D99 -0.00132 -0.00001 0.00000 -0.00001 -0.00001 -0.00133 D100 3.14077 -0.00001 0.00000 -0.00001 -0.00001 3.14076 D101 -3.13452 0.00002 0.00000 0.00002 0.00002 -3.13450 D102 0.02020 0.00001 0.00000 0.00001 0.00001 0.02021 D103 0.00802 -0.00000 0.00000 -0.00001 -0.00001 0.00801 D104 -3.12045 -0.00001 0.00000 -0.00001 -0.00001 -3.12047 D105 3.13660 -0.00003 0.00000 -0.00004 -0.00004 3.13656 D106 -0.00325 -0.00001 0.00000 -0.00001 -0.00001 -0.00325 D107 -0.00591 -0.00001 0.00000 -0.00001 -0.00001 -0.00593 D108 3.13742 0.00002 0.00000 0.00002 0.00002 3.13744 D109 -0.00467 0.00001 0.00000 0.00001 0.00001 -0.00466 D110 -3.13956 0.00000 0.00000 0.00000 0.00000 -3.13956 D111 3.12397 0.00002 0.00000 0.00002 0.00002 3.12399 D112 -0.01092 0.00001 0.00000 0.00001 0.00001 -0.01091 D113 0.00052 0.00001 0.00000 0.00002 0.00002 0.00053 D114 -3.13963 0.00002 0.00000 0.00002 0.00002 -3.13961 D115 3.14034 -0.00001 0.00000 -0.00001 -0.00001 3.14033 D116 0.00019 -0.00001 0.00000 -0.00001 -0.00001 0.00018 D117 -0.00084 -0.00001 0.00000 -0.00001 -0.00001 -0.00085 D118 -3.13905 -0.00001 0.00000 -0.00002 -0.00002 -3.13907 D119 3.13409 0.00001 0.00000 0.00001 0.00001 3.13409 D120 -0.00413 -0.00000 0.00000 -0.00000 -0.00000 -0.00413 D121 0.00291 -0.00001 0.00000 -0.00001 -0.00001 0.00290 D122 3.14112 0.00000 0.00000 0.00000 0.00000 3.14112 D123 -3.14012 -0.00001 0.00000 -0.00001 -0.00001 -3.14013 D124 -0.00191 -0.00000 0.00000 -0.00000 -0.00000 -0.00191 Item Value Threshold Converged? Maximum Force 0.041057 0.000002 NO RMS Force 0.002547 0.000001 NO Maximum Displacement 0.044599 0.000006 NO RMS Displacement 0.003146 0.000004 NO Predicted change in Energy=-1.985819D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.756571 -1.546799 2.614184 2 9 0 -3.556510 -0.928302 1.739178 3 9 0 -6.936706 -0.988885 -1.495642 4 8 0 -0.783342 0.310547 -1.219416 5 7 0 -2.206964 2.003348 0.788766 6 7 0 1.569723 -1.035254 0.239888 7 7 0 -1.995144 2.745762 -0.317385 8 7 0 -3.833647 3.464384 0.770866 9 7 0 8.689247 0.765193 -1.734679 10 6 0 -1.506512 -0.178116 -0.115973 11 6 0 -0.866337 -1.536698 0.289516 12 6 0 -1.389806 0.833544 1.049474 13 6 0 -2.975783 -0.397204 -0.490002 14 6 0 -0.778618 -2.485980 -0.908134 15 6 0 0.499004 -1.347405 0.899674 16 6 0 -3.934583 -0.766483 0.451373 17 6 0 -3.418977 -0.235322 -1.803277 18 6 0 2.668903 -0.928918 1.068340 19 6 0 -5.269483 -0.971556 0.149720 20 6 0 -4.750178 -0.431877 -2.159651 21 6 0 -3.311677 2.434933 1.416141 22 6 0 2.415030 -1.168230 2.391431 23 6 0 -5.650702 -0.796695 -1.172052 24 6 0 3.973852 -0.572629 0.480130 25 6 0 -2.994589 3.610541 -0.283504 26 6 0 5.157103 -0.653653 1.226312 27 6 0 4.034897 -0.145024 -0.852366 28 6 0 6.374261 -0.307350 0.661694 29 6 0 5.247859 0.201674 -1.428283 30 6 0 6.421067 0.122469 -0.670065 31 6 0 7.681795 0.480036 -1.261798 32 1 0 -1.518677 -1.970865 1.054502 33 1 0 -0.345774 1.144417 1.136021 34 1 0 -1.721781 0.404127 1.994666 35 1 0 -0.117704 -2.064611 -1.666255 36 1 0 -1.767269 -2.644004 -1.344982 37 1 0 -0.379372 -3.451317 -0.589948 38 1 0 -1.022219 1.247025 -1.334781 39 1 0 -2.692846 0.043831 -2.557671 40 1 0 -5.980146 -1.254146 0.916039 41 1 0 -5.091479 -0.306978 -3.180051 42 1 0 -3.683004 1.977169 2.322519 43 1 0 3.094049 -1.136913 3.230515 44 1 0 -3.114662 4.370314 -1.042252 45 1 0 5.133690 -1.001086 2.253448 46 1 0 3.118323 -0.087345 -1.427437 47 1 0 7.288089 -0.373000 1.241266 48 1 0 5.292629 0.534147 -2.459282 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.444191 0.000000 3 F 8.740048 4.679044 0.000000 4 O 4.529631 4.240104 6.295134 0.000000 5 N 4.971743 3.364391 6.045034 2.987485 0.000000 6 N 2.561284 5.342057 8.681794 3.078582 4.878292 7 N 5.881506 4.490664 6.305150 2.865728 1.348932 8 N 7.041298 4.506675 5.881975 4.817911 2.186560 9 N 9.337305 12.841112 15.725912 9.497480 11.252920 10 C 3.801131 2.864761 5.661081 1.406895 2.463325 11 C 2.835139 3.115877 6.351084 2.386646 3.818174 12 C 3.566691 2.876525 6.369220 2.406073 1.450571 13 C 4.988788 2.364011 4.129202 2.416558 2.826479 14 C 3.955451 4.141412 6.364629 2.813802 5.007365 15 C 1.745178 4.162643 7.820221 2.980563 4.308376 16 C 5.224325 1.351875 3.585118 3.725836 3.281839 17 C 6.218451 3.612219 3.610667 2.754167 3.633085 18 C 2.535434 6.261452 9.942098 4.322972 5.696527 19 C 6.535886 2.337204 2.342466 4.862487 4.317112 20 C 7.372709 4.107572 2.352035 4.143794 4.592540 21 C 5.817227 3.387573 5.774240 4.225121 1.341736 22 C 1.715640 6.011845 10.128991 5.045253 5.830117 23 C 7.480066 3.588624 1.339945 4.991936 4.852255 24 C 3.981720 7.643170 11.095820 5.128290 6.703238 25 C 7.004709 5.000809 6.177725 4.081116 2.086429 26 C 4.699850 8.733013 12.400872 6.496165 7.840956 27 C 4.972863 8.059719 11.022793 4.853627 6.802179 28 C 6.075105 10.008335 13.501868 7.426416 8.887795 29 C 6.290498 9.424784 12.242777 6.035798 7.983465 30 C 6.757164 10.317975 13.429326 7.227771 8.950353 31 C 8.190851 11.717029 14.693978 8.466940 10.213366 32 H 2.790913 2.389242 6.068159 3.303976 4.042118 33 H 3.262326 3.868952 7.410602 2.536708 2.079033 34 H 3.214365 2.281857 6.427922 3.349589 2.060850 35 H 4.399392 4.971273 6.905439 2.506814 5.190417 36 H 4.821682 3.956900 5.430028 3.116609 5.132649 37 H 3.896668 4.678101 7.062753 3.835498 5.915599 38 H 5.154015 4.539152 6.325056 0.973325 2.546585 39 H 6.416905 4.489306 4.494970 2.346970 3.908251 40 H 6.953611 2.580261 2.607983 5.832256 4.986418 41 H 8.325263 5.190471 2.589806 4.773413 5.423057 42 H 5.675671 2.966151 5.827728 4.871444 2.128797 43 H 2.451872 6.818910 11.089388 6.077104 6.627527 44 H 7.960414 6.000576 6.598075 4.684885 3.127151 45 H 4.425732 8.705707 12.639236 6.985158 8.065799 46 H 4.903323 7.435593 10.095595 3.927414 6.135245 47 H 6.776684 10.870216 14.498785 8.465825 9.798358 48 H 7.116616 9.903186 12.361427 6.205215 8.303750 6 7 8 9 10 6 N 0.000000 7 N 5.226367 0.000000 8 N 7.051602 2.254064 0.000000 9 N 7.604481 10.958448 13.053209 0.000000 10 C 3.213184 2.971261 4.412464 10.366462 0.000000 11 C 2.487629 4.470123 5.835019 10.035200 1.555632 12 C 3.592583 2.427203 3.601569 10.456743 1.547690 13 C 4.647739 3.296921 4.151816 11.788694 1.531879 14 C 2.989526 5.403707 6.896308 10.044589 2.546289 15 C 1.295838 4.945303 6.476246 8.859061 2.533944 16 C 5.514921 4.085129 4.244113 12.902943 2.561950 17 C 5.449912 3.622436 4.526145 12.149683 2.551037 18 C 1.380520 6.097281 7.853199 6.853573 4.404587 19 C 6.840097 4.975736 4.703723 14.192018 3.854879 20 C 6.786973 4.591465 4.960726 13.499323 3.842185 21 C 6.103592 2.198861 1.322347 12.519499 3.526190 22 C 2.315462 6.488964 7.945647 7.754270 4.758770 23 C 7.361048 5.161644 5.023287 14.435726 4.321140 24 C 2.459995 6.875803 8.794262 5.378670 5.526787 25 C 6.533781 1.322075 1.355388 12.112553 4.073863 26 C 3.740046 8.068065 9.899457 4.822512 6.814077 27 C 2.839473 6.708520 8.807763 4.823893 5.590222 28 C 4.877638 8.962535 10.882981 3.500301 7.920105 29 C 4.223916 7.756775 9.897236 3.500655 6.891148 30 C 5.069899 8.822622 10.881353 2.586723 7.952602 31 C 6.473684 9.983415 12.068284 1.148864 9.282838 32 H 3.328240 4.935146 5.914513 10.930107 2.141053 33 H 3.036964 2.719764 4.204859 9.487693 2.159606 34 H 3.998132 3.302054 3.914439 11.064713 2.200033 35 H 2.745973 5.337033 7.093488 9.250668 2.809097 36 H 4.029318 5.491581 6.786688 11.005144 2.767501 37 H 3.213248 6.410055 7.849251 10.066241 3.494130 38 H 3.795596 2.056183 4.153860 9.731631 1.936765 39 H 5.211550 3.578561 4.907216 11.434584 2.723699 40 H 7.583246 5.779346 5.185851 15.043109 4.715537 41 H 7.523163 5.205898 5.604914 13.897735 4.717750 42 H 6.403373 3.226252 2.154560 13.076786 3.915177 43 H 3.358237 7.318650 8.672645 7.718640 5.769180 44 H 7.266878 2.101885 2.150593 12.361578 4.912469 45 H 4.093586 8.453894 10.126777 5.627333 7.098149 46 H 2.465089 5.950315 8.110314 5.644148 4.808043 47 H 5.843034 9.916375 11.774541 3.480657 8.900848 48 H 4.858865 7.911422 10.114794 3.480724 7.226807 11 12 13 14 15 11 C 0.000000 12 C 2.543541 0.000000 13 C 2.521083 2.529832 0.000000 14 C 1.530750 3.901925 3.060286 0.000000 15 C 1.507408 2.889045 3.861117 2.489345 0.000000 16 C 3.167580 3.064915 1.393503 3.842531 4.493900 17 C 3.548145 3.660355 1.395463 3.583048 4.888071 18 C 3.670679 4.424900 5.879934 4.268055 2.216313 19 C 4.441466 4.372624 2.449527 4.855965 5.829162 20 C 4.722634 4.815794 2.436680 4.643159 6.144231 21 C 4.798210 2.528335 3.430336 6.002834 5.393895 22 C 3.914228 4.503857 6.161007 4.777340 2.434872 23 C 5.057068 5.074258 2.789261 5.163384 6.512619 24 C 4.938947 5.574074 7.019214 5.307934 3.584811 25 C 5.599274 3.473308 4.013106 6.516767 6.179509 26 C 6.159479 6.716029 8.315969 6.568567 4.720792 27 C 5.221374 5.831123 7.024566 5.352860 4.125277 28 C 7.353644 7.857019 9.421136 7.640319 5.971349 29 C 6.584539 7.113166 8.298633 6.619099 5.510958 30 C 7.535243 8.029457 9.412931 7.661341 6.300432 31 C 8.918764 9.368079 10.721436 8.972231 7.720363 32 H 1.095104 2.807373 2.642926 2.159854 2.117477 33 H 2.859359 1.092765 3.455068 4.188759 2.641721 34 H 2.721419 1.089951 2.896244 4.203394 3.032945 35 H 2.159672 4.170460 3.511756 1.090462 2.734722 36 H 2.170112 4.239014 2.690652 1.092354 3.443201 37 H 2.162489 4.697736 4.009856 1.092024 2.723410 38 H 3.226725 2.447602 2.689527 3.765195 3.746729 39 H 3.733722 3.915745 2.133031 3.575638 4.906799 40 H 5.159788 5.044549 3.426003 5.648089 6.479842 41 H 5.603743 5.735160 3.423547 5.339515 6.998581 42 H 4.941050 2.861342 3.748078 6.228344 5.528695 43 H 4.949138 5.361399 7.157673 5.826315 3.494480 44 H 6.459207 4.456365 4.801406 7.244574 7.037185 45 H 6.335948 6.882690 8.582234 6.867015 4.840760 46 H 4.574502 5.225548 6.173567 4.605353 3.723443 47 H 8.291844 8.763470 10.408888 8.611409 6.867156 48 H 7.055293 7.553539 8.550563 6.956096 6.148307 16 17 18 19 20 16 C 0.000000 17 C 2.373063 0.000000 18 C 6.634234 6.766796 0.000000 19 C 1.383838 2.789375 7.991473 0.000000 20 C 2.755830 1.392025 8.106154 2.427782 0.000000 21 C 3.401155 4.184069 6.870501 4.128074 4.803558 22 C 6.651527 7.245794 1.368318 8.007227 8.520257 23 C 2.362517 2.386249 8.616999 1.386717 1.385420 24 C 7.910863 7.744782 1.475068 9.257838 9.115754 25 C 4.536736 4.156980 7.383042 5.134047 4.789902 26 C 9.125351 9.105084 2.508360 10.486840 10.472257 27 C 8.099294 7.514826 2.483856 9.394616 8.886440 28 C 10.321207 10.098949 3.779073 11.673905 11.477310 29 C 9.422721 8.685944 3.763293 10.699581 10.044752 30 C 10.454059 9.911541 4.266873 11.770212 11.283744 31 C 11.808007 11.136969 5.704716 13.108589 12.497668 32 H 2.766027 3.845796 4.315283 3.985698 4.810599 33 H 4.123086 4.470764 3.659450 5.449133 5.722319 34 H 2.940846 4.208770 4.681152 4.228773 5.208497 35 H 4.553905 3.776701 4.066077 5.570759 4.936505 36 H 3.383671 2.956335 5.333409 4.158932 3.801966 37 H 4.575173 4.588462 4.290035 5.532586 5.539398 38 H 3.965656 2.856797 4.912646 5.016482 4.170948 39 H 3.354529 1.083653 6.545421 3.872988 2.148799 40 H 2.153615 3.871986 8.656501 1.082656 3.413036 41 H 3.838853 2.167465 8.869000 3.400106 1.083191 42 H 3.330482 4.689033 7.096832 3.991611 5.199251 43 H 7.567201 8.280787 2.213372 8.914444 9.543735 44 H 5.412011 4.677997 8.123181 5.882145 5.194663 45 H 9.248573 9.496922 2.735849 10.613791 10.839294 46 H 7.330392 6.549766 2.671914 8.580474 7.910004 47 H 11.257315 11.132361 4.655731 12.619127 12.509580 48 H 9.762428 8.770091 4.633424 10.983271 10.093610 21 22 23 24 25 21 C 0.000000 22 C 6.835872 0.000000 23 C 4.755334 8.825672 0.000000 24 C 7.937284 2.537270 9.767905 0.000000 25 C 2.090787 7.697786 5.221895 8.163408 0.000000 26 C 9.016409 3.023452 11.071643 1.401226 9.322714 27 C 8.110144 3.767379 9.712760 1.400757 7.990090 28 C 10.094885 4.405522 12.173818 2.421839 10.198952 29 C 9.292138 4.948916 10.947193 2.421710 8.992710 30 C 10.218906 5.204517 12.117115 2.791948 10.048416 31 C 11.482570 6.618284 13.393789 4.229806 11.168810 32 H 4.770397 4.231507 4.838372 5.696740 5.926269 33 H 3.246610 3.813978 6.102244 4.694423 3.887549 34 H 2.643224 4.443302 5.187148 5.973952 4.134149 35 H 6.320485 4.866524 5.697887 4.855287 6.511207 36 H 5.983694 5.799164 4.303895 6.370408 6.461608 37 H 6.875372 4.680790 5.930665 5.327521 7.536784 38 H 3.770983 5.615407 5.062226 5.618342 3.252942 39 H 4.678836 7.214783 3.372735 7.352083 4.240791 40 H 4.580408 8.524268 2.162849 9.986820 5.832463 41 H 5.640103 9.387803 2.141171 9.779966 5.304139 42 H 1.081181 6.861800 4.876288 8.277881 3.151694 43 H 7.555353 1.079866 9.796378 2.942293 8.482816 44 H 3.134998 8.546528 5.757285 8.774815 1.080450 45 H 9.155956 2.727286 11.317197 2.161817 9.683602 46 H 7.469452 4.030718 8.801375 2.146216 7.235374 47 H 10.966773 5.069712 13.168749 3.406368 11.132250 48 H 9.626317 5.891357 11.098856 3.406505 9.103637 26 27 28 29 30 26 C 0.000000 27 C 2.416393 0.000000 28 C 1.385710 2.791300 0.000000 29 C 2.790465 1.386779 2.428146 0.000000 30 C 2.407533 2.408027 1.400185 1.399137 0.000000 31 C 3.721560 3.722661 2.455492 2.455453 1.437859 32 H 6.806659 6.149148 8.075894 7.527958 8.390215 33 H 5.789894 4.980624 6.891407 6.225202 7.077885 34 H 7.002022 6.445657 8.235831 7.767460 8.572403 35 H 6.179105 4.646647 7.117087 5.829404 6.966437 36 H 7.649835 6.336615 8.704666 7.570788 8.669355 37 H 6.463613 5.521432 7.553986 6.761130 7.682730 38 H 6.953833 5.267347 7.817283 6.357309 7.557048 39 H 8.742237 6.943072 9.628088 8.022171 9.307666 40 H 11.157741 10.230273 12.393244 11.562152 12.577793 41 H 11.161078 9.419930 12.092237 10.499015 11.790809 42 H 9.288186 8.611016 10.446337 9.847903 10.699893 43 H 2.916602 4.305690 4.248154 5.304254 5.279169 44 H 9.940258 8.458163 10.715579 9.351916 10.445709 45 H 1.084558 3.403861 2.134003 3.874894 3.386243 46 H 3.394070 1.083577 3.874791 2.149059 3.394960 47 H 2.149440 3.875375 1.084110 3.408706 2.156479 48 H 3.874641 2.150661 3.408598 1.084206 2.155029 31 32 33 34 35 31 C 0.000000 32 H 9.799023 0.000000 33 H 8.404333 3.329764 0.000000 34 H 9.951762 2.562372 1.782889 0.000000 35 H 8.214074 3.061704 4.266454 4.697880 0.000000 36 H 9.952455 2.504483 4.746384 4.521772 1.777632 37 H 8.993850 2.488769 4.909264 4.831847 1.774784 38 H 8.738047 4.038559 2.563780 3.505007 3.448907 39 H 10.464356 4.299473 4.512582 4.668678 3.445505 40 H 13.942705 4.520793 6.127614 4.695421 6.457037 41 H 12.940465 5.784883 6.576986 6.215966 5.488104 42 H 12.010304 4.677515 3.638455 2.535418 6.705048 43 H 6.621391 5.167955 4.628580 5.205223 5.929110 44 H 11.478064 6.866884 4.776822 5.185907 7.125966 45 H 4.587321 6.828758 5.989687 7.002790 6.638697 46 H 4.601591 5.586541 4.482022 5.948019 3.799801 47 H 2.673575 8.952496 7.783926 9.074651 8.133941 48 H 2.673016 8.063229 6.714926 8.310025 6.054267 36 37 38 39 40 36 H 0.000000 37 H 1.774285 0.000000 38 H 3.961731 4.800255 0.000000 39 H 3.090593 4.630351 2.394605 0.000000 40 H 4.979183 6.201954 5.991918 4.955578 0.000000 41 H 4.458648 6.228920 4.730626 2.502772 4.297070 42 H 6.202890 6.990344 4.581346 5.341766 4.206714 43 H 6.843896 5.658363 6.593083 8.269547 9.365445 44 H 7.148970 8.298452 3.770785 4.603572 6.609119 45 H 7.954314 6.669512 7.471587 9.246263 11.196877 46 H 5.514735 4.924588 4.351232 5.921513 9.467600 47 H 9.687396 8.462822 8.849956 10.687597 13.301438 48 H 7.822050 7.179829 6.453682 8.001119 11.902363 41 42 43 44 45 41 H 0.000000 42 H 6.122043 0.000000 43 H 10.430102 7.513348 0.000000 44 H 5.509542 4.167954 9.334569 0.000000 45 H 11.599947 9.306388 2.265667 10.380217 0.000000 46 H 8.397663 8.036320 4.774798 7.672626 4.294827 47 H 13.145574 11.271969 4.704323 11.658933 2.461796 48 H 10.443022 10.271803 6.324555 9.349155 4.959035 46 47 48 46 H 0.000000 47 H 4.958883 0.000000 48 H 2.485672 4.301027 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2894193 0.0617282 0.0598609 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3108.0279724565 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : TetraHydroFuran, Eps= 7.425700 Eps(inf)= 1.974025 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-44069.chk" B after Tr= -0.000433 -0.000132 0.000230 Rot= 1.000000 0.000002 0.000012 0.000009 Ang= 0.00 deg. ExpMin= 1.17D-01 ExpMax= 2.19D+04 ExpMxC= 3.30D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 1009 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 1009 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= 41114412. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 1637. Iteration 1 A*A^-1 deviation from orthogonality is 4.53D-15 for 1469 492. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 2420. Iteration 1 A^-1*A deviation from orthogonality is 3.47D-15 for 1469 492. Error on total polarization charges = 0.00945 SCF Done: E(RM062X) = -1794.87981319 A.U. after 10 cycles NFock= 10 Conv=0.79D-08 -V/T= 2.0070 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000032939 0.000048618 0.000006238 2 9 0.000000043 0.000008940 -0.000001069 3 9 -0.000003387 0.000006277 0.000001545 4 8 0.000016426 -0.000005351 0.000004248 5 7 0.000152881 0.000129496 0.000072094 6 7 -0.000010315 0.000039896 0.000012697 7 7 -0.000030933 -0.000022588 -0.000015494 8 7 0.000034763 0.000038215 0.000035955 9 7 0.020424022 0.005803727 -0.009578743 10 6 -0.000045084 0.000029451 -0.000017433 11 6 0.000017015 0.000027261 -0.000021318 12 6 -0.000116590 -0.000102126 0.000037521 13 6 0.000001339 0.000023198 0.000007050 14 6 0.000021230 0.000027694 -0.000018562 15 6 -0.000002724 -0.000098744 0.000017965 16 6 0.000003921 -0.000020529 0.000001649 17 6 -0.000000781 0.000015149 0.000002989 18 6 0.000008348 -0.000070069 0.000017865 19 6 0.000006235 -0.000002134 0.000004871 20 6 -0.000006062 0.000017309 0.000003915 21 6 -0.000105926 -0.000108972 -0.000096496 22 6 0.000011898 -0.000001524 -0.000021580 23 6 0.000005112 -0.000017081 -0.000003299 24 6 0.000051780 0.000017777 -0.000037400 25 6 -0.000016777 -0.000018899 -0.000011924 26 6 -0.000094001 -0.000014078 0.000000587 27 6 -0.000053966 -0.000057522 0.000054743 28 6 0.000008628 0.000067872 -0.000241424 29 6 0.000207106 0.000008984 0.000146476 30 6 -0.000512238 -0.000128197 0.000239804 31 6 -0.019985519 -0.005685804 0.009366071 32 1 -0.000009638 -0.000004616 -0.000010789 33 1 0.000000636 0.000008496 -0.000025235 34 1 0.000040071 0.000003648 0.000015222 35 1 -0.000000848 0.000002457 -0.000001164 36 1 -0.000003716 -0.000016469 0.000008962 37 1 0.000004060 0.000001007 -0.000005151 38 1 -0.000002472 0.000000153 -0.000000479 39 1 0.000003694 -0.000017512 -0.000002947 40 1 -0.000005799 0.000005173 -0.000003263 41 1 0.000001467 -0.000005767 -0.000001080 42 1 0.000036267 0.000029260 0.000033988 43 1 -0.000002784 -0.000001749 -0.000002248 44 1 0.000002015 0.000004515 0.000008881 45 1 -0.000013169 0.000010120 0.000009313 46 1 -0.000010297 0.000014267 0.000010407 47 1 0.000006710 -0.000003786 -0.000000598 48 1 0.000000294 0.000014559 -0.000003361 ------------------------------------------------------------------- Cartesian Forces: Max 0.020424022 RMS 0.002716568 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.023292642 RMS 0.001445079 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 -- RFO/linear search Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 63 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 -1 0 0 0 ITU= -1 0 0 -1 0 -1 -1 0 0 -1 0 -1 0 0 -1 -1 0 -1 0 0 ITU= -1 -1 0 0 -1 0 -1 -1 0 0 -1 0 0 -1 -1 -1 0 -1 0 0 ITU= -1 -1 0 -1 -1 0 0 0 0 0 -1 0 0 0 0 0 -1 1 1 0 ITU= 1 0 0 0 Use linear search instead of GDIIS. Skip linear search -- no minimum in search direction. Steepest descent instead of Quadratic search. Steepest descent step scaled to max of 0.05000. Iteration 1 RMS(Cart)= 0.00313409 RMS(Int)= 0.00000031 Iteration 2 RMS(Cart)= 0.00000057 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29791 -0.00001 0.00000 -0.00002 -0.00002 3.29789 R2 3.24209 0.00002 0.00000 0.00005 0.00005 3.24214 R3 2.55467 -0.00000 0.00000 -0.00000 -0.00000 2.55467 R4 2.53213 0.00000 0.00000 0.00000 0.00000 2.53213 R5 2.65865 0.00000 0.00000 0.00001 0.00001 2.65865 R6 1.83932 -0.00000 0.00000 -0.00000 -0.00000 1.83932 R7 2.54911 -0.00000 0.00000 -0.00000 -0.00000 2.54911 R8 2.74118 0.00000 0.00000 0.00001 0.00001 2.74119 R9 2.53551 0.00000 0.00000 0.00000 0.00000 2.53551 R10 2.44878 0.00001 0.00000 0.00003 0.00003 2.44881 R11 2.60880 0.00001 0.00000 0.00002 0.00002 2.60883 R12 2.49836 0.00000 0.00000 0.00000 0.00000 2.49836 R13 2.49887 0.00000 0.00000 0.00000 0.00000 2.49888 R14 2.56131 -0.00000 0.00000 -0.00000 -0.00000 2.56131 R15 2.17104 0.02329 0.00000 0.05000 0.05000 2.22104 R16 2.93972 0.00001 0.00000 0.00002 0.00002 2.93973 R17 2.92471 -0.00000 0.00000 -0.00000 -0.00000 2.92471 R18 2.89483 -0.00001 0.00000 -0.00002 -0.00002 2.89481 R19 2.89270 -0.00000 0.00000 -0.00000 -0.00000 2.89270 R20 2.84859 0.00000 0.00000 0.00001 0.00001 2.84859 R21 2.06945 0.00000 0.00000 0.00000 0.00000 2.06945 R22 2.06503 0.00000 0.00000 0.00000 0.00000 2.06503 R23 2.05971 -0.00000 0.00000 -0.00000 -0.00000 2.05970 R24 2.63334 0.00000 0.00000 0.00000 0.00000 2.63334 R25 2.63704 -0.00000 0.00000 -0.00000 -0.00000 2.63704 R26 2.06067 -0.00000 0.00000 -0.00000 -0.00000 2.06067 R27 2.06425 0.00000 0.00000 0.00000 0.00000 2.06425 R28 2.06363 0.00000 0.00000 0.00000 0.00000 2.06363 R29 2.61507 0.00000 0.00000 0.00000 0.00000 2.61507 R30 2.63055 0.00000 0.00000 0.00000 0.00000 2.63055 R31 2.04781 0.00000 0.00000 0.00000 0.00000 2.04781 R32 2.58575 -0.00001 0.00000 -0.00002 -0.00002 2.58573 R33 2.78747 0.00004 0.00000 0.00009 0.00009 2.78757 R34 2.62052 0.00000 0.00000 0.00000 0.00000 2.62052 R35 2.04592 0.00000 0.00000 0.00000 0.00000 2.04592 R36 2.61806 -0.00000 0.00000 -0.00000 -0.00000 2.61806 R37 2.04693 0.00000 0.00000 0.00000 0.00000 2.04693 R38 2.04314 -0.00000 0.00000 -0.00000 -0.00000 2.04314 R39 2.04065 -0.00000 0.00000 -0.00001 -0.00001 2.04065 R40 2.64793 -0.00007 0.00000 -0.00015 -0.00015 2.64778 R41 2.64705 -0.00007 0.00000 -0.00015 -0.00015 2.64690 R42 2.04175 -0.00000 0.00000 -0.00000 -0.00000 2.04175 R43 2.61861 0.00009 0.00000 0.00019 0.00019 2.61880 R44 2.04952 0.00001 0.00000 0.00002 0.00002 2.04953 R45 2.62063 0.00009 0.00000 0.00019 0.00019 2.62082 R46 2.04766 0.00000 0.00000 0.00001 0.00001 2.04767 R47 2.64597 -0.00017 0.00000 -0.00037 -0.00037 2.64560 R48 2.04867 0.00001 0.00000 0.00001 0.00001 2.04868 R49 2.64399 -0.00018 0.00000 -0.00038 -0.00038 2.64361 R50 2.04885 0.00001 0.00000 0.00001 0.00001 2.04887 R51 2.71716 0.00050 0.00000 0.00107 0.00107 2.71823 A1 1.56070 -0.00000 0.00000 -0.00001 -0.00001 1.56069 A2 1.87653 0.00000 0.00000 0.00000 0.00000 1.87653 A3 2.09759 0.00001 0.00000 0.00001 0.00001 2.09760 A4 1.91313 -0.00000 0.00000 -0.00001 -0.00001 1.91312 A5 2.26423 -0.00001 0.00000 -0.00001 -0.00001 2.26422 A6 1.95077 0.00001 0.00000 0.00003 0.00003 1.95080 A7 1.79290 0.00000 0.00000 0.00000 0.00000 1.79290 A8 1.79178 -0.00000 0.00000 -0.00000 -0.00000 1.79178 A9 1.87156 -0.00002 0.00000 -0.00003 -0.00003 1.87152 A10 1.90160 -0.00001 0.00000 -0.00002 -0.00002 1.90159 A11 1.92963 0.00001 0.00000 0.00001 0.00001 1.92965 A12 1.92149 -0.00001 0.00000 -0.00002 -0.00002 1.92147 A13 1.91075 0.00001 0.00000 0.00002 0.00002 1.91076 A14 1.92802 0.00002 0.00000 0.00004 0.00004 1.92805 A15 1.94039 -0.00000 0.00000 -0.00001 -0.00001 1.94038 A16 1.94827 0.00000 0.00000 0.00001 0.00001 1.94828 A17 1.85791 0.00000 0.00000 0.00001 0.00001 1.85792 A18 1.92055 -0.00000 0.00000 -0.00000 -0.00000 1.92054 A19 1.91220 0.00001 0.00000 0.00001 0.00001 1.91222 A20 1.88239 -0.00001 0.00000 -0.00002 -0.00002 1.88238 A21 1.92764 0.00001 0.00000 0.00001 0.00001 1.92765 A22 1.89972 -0.00002 0.00000 -0.00004 -0.00004 1.89969 A23 1.87759 0.00002 0.00000 0.00003 0.00003 1.87762 A24 1.89403 -0.00003 0.00000 -0.00007 -0.00007 1.89396 A25 1.95252 0.00003 0.00000 0.00007 0.00007 1.95259 A26 1.91176 -0.00000 0.00000 -0.00001 -0.00001 1.91175 A27 2.13280 -0.00001 0.00000 -0.00001 -0.00001 2.13279 A28 2.11508 0.00000 0.00000 0.00000 0.00000 2.11509 A29 2.03530 0.00000 0.00000 0.00001 0.00001 2.03530 A30 1.91670 0.00000 0.00000 0.00000 0.00000 1.91670 A31 1.92916 0.00000 0.00000 0.00001 0.00001 1.92916 A32 1.91897 -0.00000 0.00000 -0.00000 -0.00000 1.91897 A33 1.90330 0.00001 0.00000 0.00001 0.00001 1.90332 A34 1.89924 -0.00000 0.00000 -0.00000 -0.00000 1.89924 A35 1.89604 -0.00001 0.00000 -0.00001 -0.00001 1.89602 A36 1.98863 -0.00000 0.00000 -0.00001 -0.00001 1.98862 A37 2.11413 -0.00000 0.00000 -0.00001 -0.00001 2.11412 A38 2.18042 0.00001 0.00000 0.00001 0.00001 2.18043 A39 2.07467 -0.00000 0.00000 -0.00000 -0.00000 2.07467 A40 2.04844 0.00000 0.00000 0.00001 0.00001 2.04845 A41 2.16004 -0.00000 0.00000 -0.00000 -0.00000 2.16003 A42 2.12736 -0.00000 0.00000 -0.00000 -0.00000 2.12736 A43 2.06261 0.00000 0.00000 0.00000 0.00000 2.06261 A44 2.09318 0.00000 0.00000 0.00000 0.00000 2.09318 A45 2.00322 -0.00002 0.00000 -0.00004 -0.00004 2.00318 A46 2.07566 0.00001 0.00000 0.00003 0.00003 2.07568 A47 2.20430 0.00001 0.00000 0.00001 0.00001 2.20431 A48 2.04235 -0.00000 0.00000 -0.00000 -0.00000 2.04235 A49 2.11482 0.00001 0.00000 0.00001 0.00001 2.11483 A50 2.12601 -0.00001 0.00000 -0.00001 -0.00001 2.12600 A51 2.06722 -0.00000 0.00000 -0.00000 -0.00000 2.06722 A52 2.12493 -0.00000 0.00000 -0.00000 -0.00000 2.12493 A53 2.09103 0.00000 0.00000 0.00000 0.00000 2.09103 A54 1.92543 0.00000 0.00000 0.00000 0.00000 1.92543 A55 2.13954 -0.00001 0.00000 -0.00001 -0.00001 2.13952 A56 2.21821 0.00000 0.00000 0.00001 0.00001 2.21822 A57 1.92143 0.00001 0.00000 0.00002 0.00002 1.92145 A58 2.10989 -0.00001 0.00000 -0.00002 -0.00002 2.10987 A59 2.25184 -0.00000 0.00000 -0.00001 -0.00001 2.25183 A60 2.06683 -0.00000 0.00000 -0.00000 -0.00000 2.06683 A61 2.08226 0.00000 0.00000 0.00000 0.00000 2.08226 A62 2.13410 0.00000 0.00000 0.00000 0.00000 2.13410 A63 2.11851 0.00002 0.00000 0.00004 0.00004 2.11855 A64 2.08475 0.00003 0.00000 0.00007 0.00007 2.08482 A65 2.07993 -0.00005 0.00000 -0.00011 -0.00011 2.07982 A66 2.00136 -0.00000 0.00000 -0.00000 -0.00000 2.00136 A67 2.12467 0.00000 0.00000 0.00000 0.00000 2.12467 A68 2.15714 -0.00000 0.00000 -0.00000 -0.00000 2.15714 A69 2.10632 -0.00001 0.00000 -0.00001 -0.00001 2.10631 A70 2.09974 -0.00001 0.00000 -0.00002 -0.00002 2.09972 A71 2.07705 0.00002 0.00000 0.00003 0.00003 2.07708 A72 2.10539 -0.00001 0.00000 -0.00001 -0.00001 2.10537 A73 2.07629 -0.00001 0.00000 -0.00001 -0.00001 2.07627 A74 2.10151 0.00001 0.00000 0.00003 0.00003 2.10154 A75 2.08705 0.00005 0.00000 0.00011 0.00011 2.08716 A76 2.10300 -0.00002 0.00000 -0.00005 -0.00005 2.10295 A77 2.09312 -0.00003 0.00000 -0.00006 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-3.04259 0.00001 0.00000 0.00001 0.00001 -3.04258 D49 0.09998 0.00001 0.00000 0.00002 0.00002 0.10000 D50 1.18248 0.00002 0.00000 0.00004 0.00004 1.18251 D51 -1.95814 0.00002 0.00000 0.00005 0.00005 -1.95810 D52 -0.93630 0.00001 0.00000 0.00002 0.00002 -0.93627 D53 2.20627 0.00002 0.00000 0.00004 0.00004 2.20630 D54 1.10788 -0.00000 0.00000 -0.00001 -0.00001 1.10788 D55 -0.99285 -0.00001 0.00000 -0.00003 -0.00003 -0.99288 D56 -3.08601 -0.00000 0.00000 -0.00001 -0.00001 -3.08603 D57 -1.05976 -0.00001 0.00000 -0.00001 -0.00001 -1.05977 D58 3.12269 -0.00001 0.00000 -0.00003 -0.00003 3.12266 D59 1.02953 -0.00001 0.00000 -0.00002 -0.00002 1.02951 D60 -3.12657 0.00000 0.00000 0.00000 0.00000 -3.12657 D61 1.05588 -0.00001 0.00000 -0.00001 -0.00001 1.05586 D62 -1.03728 0.00000 0.00000 0.00000 0.00000 -1.03728 D63 1.85884 -0.00001 0.00000 -0.00002 -0.00002 1.85882 D64 -1.28606 0.00002 0.00000 0.00005 0.00005 -1.28601 D65 -2.26128 -0.00001 0.00000 -0.00002 -0.00002 -2.26130 D66 0.87702 0.00002 0.00000 0.00004 0.00004 0.87706 D67 -0.17621 -0.00001 0.00000 -0.00002 -0.00002 -0.17623 D68 2.96208 0.00002 0.00000 0.00004 0.00004 2.96213 D69 0.00756 0.00001 0.00000 0.00002 0.00002 0.00758 D70 3.14053 0.00000 0.00000 0.00000 0.00000 3.14054 D71 -3.13497 0.00001 0.00000 0.00001 0.00001 -3.13495 D72 -0.00199 -0.00000 0.00000 -0.00001 -0.00001 -0.00200 D73 3.14047 -0.00000 0.00000 -0.00001 -0.00001 3.14046 D74 0.00756 0.00001 0.00000 0.00002 0.00002 0.00758 D75 -0.00020 0.00000 0.00000 0.00000 0.00000 -0.00020 D76 -3.13311 0.00001 0.00000 0.00003 0.00003 -3.13309 D77 3.13577 -0.00000 0.00000 -0.00001 -0.00001 3.13576 D78 -0.00406 -0.00000 0.00000 -0.00000 -0.00000 -0.00406 D79 0.00268 0.00001 0.00000 0.00001 0.00001 0.00269 D80 -3.13715 0.00001 0.00000 0.00002 0.00002 -3.13714 D81 0.00154 0.00000 0.00000 0.00000 0.00000 0.00154 D82 -3.14003 0.00001 0.00000 0.00002 0.00002 -3.14002 D83 3.13430 -0.00001 0.00000 -0.00003 -0.00003 3.13428 D84 -0.00727 -0.00001 0.00000 -0.00001 -0.00001 -0.00728 D85 0.00559 -0.00002 0.00000 -0.00004 -0.00004 0.00556 D86 -3.12766 0.00001 0.00000 0.00003 0.00003 -3.12763 D87 3.14134 -0.00005 0.00000 -0.00011 -0.00011 3.14123 D88 0.00808 -0.00002 0.00000 -0.00004 -0.00004 0.00804 D89 -2.96500 -0.00001 0.00000 -0.00003 -0.00003 -2.96503 D90 0.17568 0.00001 0.00000 0.00001 0.00001 0.17569 D91 0.18267 0.00002 0.00000 0.00004 0.00004 0.18271 D92 -2.95984 0.00004 0.00000 0.00009 0.00009 -2.95976 D93 3.14089 0.00000 0.00000 0.00000 0.00000 3.14089 D94 -0.00120 -0.00000 0.00000 -0.00001 -0.00001 -0.00121 D95 -0.00248 -0.00000 0.00000 -0.00000 -0.00000 -0.00248 D96 3.13861 -0.00001 0.00000 -0.00001 -0.00001 3.13860 D97 3.14028 -0.00000 0.00000 -0.00001 -0.00001 3.14027 D98 -0.00081 0.00000 0.00000 0.00000 0.00000 -0.00081 D99 -0.00133 -0.00001 0.00000 -0.00002 -0.00002 -0.00136 D100 3.14076 -0.00001 0.00000 -0.00001 -0.00001 3.14075 D101 -3.13450 0.00002 0.00000 0.00003 0.00003 -3.13446 D102 0.02021 0.00001 0.00000 0.00002 0.00002 0.02023 D103 0.00801 -0.00001 0.00000 -0.00001 -0.00001 0.00800 D104 -3.12047 -0.00001 0.00000 -0.00003 -0.00003 -3.12049 D105 3.13656 -0.00003 0.00000 -0.00006 -0.00006 3.13650 D106 -0.00325 -0.00001 0.00000 -0.00001 -0.00001 -0.00327 D107 -0.00593 -0.00001 0.00000 -0.00002 -0.00002 -0.00594 D108 3.13744 0.00002 0.00000 0.00003 0.00003 3.13747 D109 -0.00466 0.00001 0.00000 0.00002 0.00002 -0.00463 D110 -3.13956 0.00000 0.00000 0.00000 0.00000 -3.13956 D111 3.12399 0.00002 0.00000 0.00004 0.00004 3.12403 D112 -0.01091 0.00001 0.00000 0.00002 0.00002 -0.01089 D113 0.00053 0.00001 0.00000 0.00003 0.00003 0.00056 D114 -3.13961 0.00002 0.00000 0.00003 0.00003 -3.13958 D115 3.14033 -0.00001 0.00000 -0.00002 -0.00002 3.14031 D116 0.00018 -0.00001 0.00000 -0.00002 -0.00002 0.00016 D117 -0.00085 -0.00001 0.00000 -0.00001 -0.00001 -0.00086 D118 -3.13907 -0.00001 0.00000 -0.00003 -0.00003 -3.13910 D119 3.13409 0.00001 0.00000 0.00001 0.00001 3.13410 D120 -0.00413 -0.00000 0.00000 -0.00000 -0.00000 -0.00414 D121 0.00290 -0.00001 0.00000 -0.00002 -0.00002 0.00288 D122 3.14112 -0.00000 0.00000 -0.00000 -0.00000 3.14112 D123 -3.14013 -0.00001 0.00000 -0.00002 -0.00002 -3.14015 D124 -0.00191 -0.00000 0.00000 -0.00000 -0.00000 -0.00191 Item Value Threshold Converged? Maximum Force 0.023293 0.000002 NO RMS Force 0.001445 0.000001 NO Maximum Displacement 0.044148 0.000006 NO RMS Displacement 0.003134 0.000004 NO Predicted change in Energy=-7.361776D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.755716 -1.547112 2.614448 2 9 0 -3.557219 -0.928165 1.739240 3 9 0 -6.937290 -0.988652 -1.495719 4 8 0 -0.783812 0.310247 -1.219286 5 7 0 -2.207246 2.003308 0.788784 6 7 0 1.569086 -1.035622 0.240220 7 7 0 -1.995359 2.745590 -0.317444 8 7 0 -3.833678 3.464629 0.770840 9 7 0 8.712609 0.771937 -1.744748 10 6 0 -1.507094 -0.178306 -0.115863 11 6 0 -0.867031 -1.536933 0.289682 12 6 0 -1.390291 0.833371 1.049558 13 6 0 -2.976358 -0.397270 -0.489948 14 6 0 -0.779301 -2.486224 -0.907958 15 6 0 0.498289 -1.347739 0.899926 16 6 0 -3.935229 -0.766408 0.451411 17 6 0 -3.419476 -0.235428 -1.803253 18 6 0 2.668239 -0.929343 1.068735 19 6 0 -5.270135 -0.971375 0.149713 20 6 0 -4.750681 -0.431887 -2.159672 21 6 0 -3.311885 2.435106 1.416145 22 6 0 2.414242 -1.168669 2.391792 23 6 0 -5.651279 -0.796564 -1.172088 24 6 0 3.973277 -0.573013 0.480622 25 6 0 -2.994656 3.610541 -0.283591 26 6 0 5.156433 -0.654042 1.226801 27 6 0 4.034505 -0.145313 -0.851755 28 6 0 6.373680 -0.307631 0.662197 29 6 0 5.247641 0.201485 -1.427484 30 6 0 6.420649 0.122261 -0.669328 31 6 0 7.681920 0.480065 -1.261141 32 1 0 -1.519438 -1.971050 1.054641 33 1 0 -0.346209 1.144099 1.136040 34 1 0 -1.722282 0.404070 1.994795 35 1 0 -0.118317 -2.064900 -1.666042 36 1 0 -1.767937 -2.644208 -1.344857 37 1 0 -0.380128 -3.451583 -0.589743 38 1 0 -1.022585 1.246746 -1.334696 39 1 0 -2.693282 0.043591 -2.557635 40 1 0 -5.980871 -1.253842 0.916009 41 1 0 -5.091924 -0.307034 -3.180097 42 1 0 -3.683217 1.977497 2.322599 43 1 0 3.093191 -1.137373 3.230931 44 1 0 -3.114621 4.370285 -1.042386 45 1 0 5.132969 -1.001535 2.253924 46 1 0 3.117998 -0.087564 -1.426931 47 1 0 7.287472 -0.373305 1.241836 48 1 0 5.292512 0.534077 -2.458449 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.444153 0.000000 3 F 8.740005 4.679049 0.000000 4 O 4.529619 4.240086 6.295144 0.000000 5 N 4.971688 3.364421 6.045171 2.987468 0.000000 6 N 2.561279 5.342060 8.681827 3.078579 4.878186 7 N 5.881470 4.490638 6.305202 2.865669 1.348932 8 N 7.041234 4.506758 5.882296 4.817925 2.186564 9 N 9.364439 12.867680 15.750588 9.522146 11.277335 10 C 3.801124 2.864735 5.661068 1.406899 2.463339 11 C 2.835127 3.115915 6.351088 2.386627 3.818192 12 C 3.566641 2.876498 6.369254 2.406061 1.450576 13 C 4.988766 2.364007 4.129200 2.416562 2.826564 14 C 3.955446 4.141501 6.364669 2.813752 5.007381 15 C 1.745166 4.162647 7.820223 2.980564 4.308339 16 C 5.224289 1.351873 3.585119 3.725835 3.281932 17 C 6.218426 3.612217 3.610670 2.754180 3.633194 18 C 2.535470 6.261461 9.942139 4.322994 5.696417 19 C 6.535845 2.337209 2.342467 4.862490 4.317226 20 C 7.372677 4.107573 2.352037 4.143807 4.592671 21 C 5.817161 3.387649 5.774481 4.225123 1.341736 22 C 1.715664 6.011823 10.128983 5.045258 5.830028 23 C 7.480024 3.588626 1.339947 4.991943 4.852388 24 C 3.981806 7.643207 11.095906 5.128326 6.703078 25 C 7.004663 5.000817 6.177879 4.081090 2.086432 26 C 4.699941 8.733010 12.400895 6.496130 7.840736 27 C 4.972933 8.059801 11.022985 4.853740 6.802014 28 C 6.075287 10.008388 13.501937 7.426402 8.887562 29 C 6.290643 9.424956 12.243105 6.036025 7.983342 30 C 6.757326 10.318063 13.429504 7.227866 8.950139 31 C 8.191577 11.717663 14.694674 8.467538 10.213621 32 H 2.790886 2.389317 6.068160 3.303969 4.042188 33 H 3.262292 3.868942 7.410609 2.536605 2.079011 34 H 3.214274 2.281919 6.428038 3.349603 2.060877 35 H 4.399390 4.971334 6.905484 2.506751 5.190387 36 H 4.821674 3.957017 5.430086 3.116581 5.132721 37 H 3.896664 4.678216 7.062803 3.835447 5.915618 38 H 5.154002 4.539128 6.325082 0.973325 2.546561 39 H 6.416882 4.489302 4.494974 2.346989 3.908355 40 H 6.953583 2.580284 2.607968 5.832263 4.986528 41 H 8.325229 5.190472 2.589808 4.773431 5.423197 42 H 5.675577 2.966320 5.828085 4.871470 2.128790 43 H 2.451882 6.818860 11.089359 6.077103 6.627412 44 H 7.960373 6.000576 6.598220 4.684856 3.127154 45 H 4.425830 8.705725 12.639270 6.985146 8.065636 46 H 4.903407 7.435709 10.095816 3.927530 6.135093 47 H 6.776851 10.870262 14.498851 8.465813 9.798123 48 H 7.116751 9.903357 12.361780 6.205428 8.303585 6 7 8 9 10 6 N 0.000000 7 N 5.226262 0.000000 8 N 7.051501 2.254062 0.000000 9 N 7.631336 10.981487 13.076241 0.000000 10 C 3.213202 2.971229 4.412505 10.392235 0.000000 11 C 2.487654 4.470093 5.835078 10.061773 1.555640 12 C 3.592502 2.427217 3.601575 10.482391 1.547688 13 C 4.647763 3.296920 4.151969 11.814123 1.531869 14 C 2.989562 5.403645 6.896393 10.070361 2.546289 15 C 1.295853 4.945260 6.476224 8.886078 2.533961 16 C 5.514940 4.085139 4.244293 12.928937 2.561933 17 C 5.449940 3.622459 4.526360 12.173976 2.551030 18 C 1.380532 6.097193 7.853066 6.880730 4.404626 19 C 6.840121 4.975763 4.703970 14.217779 3.854862 20 C 6.787005 4.591510 4.961010 13.523370 3.842176 21 C 6.103492 2.198856 1.322348 12.543756 3.526221 22 C 2.315437 6.488910 7.945530 7.781152 4.758785 23 C 7.361075 5.161688 5.023584 14.460615 4.321125 24 C 2.460068 6.875656 8.794051 5.405777 5.526848 25 C 6.533678 1.322075 1.355387 12.134772 4.073859 26 C 3.740054 8.067857 9.899164 4.848702 6.814078 27 C 2.839604 6.708358 8.807542 4.850096 5.590344 28 C 4.877720 8.962291 10.882642 3.525541 7.920145 29 C 4.224149 7.756655 9.897024 3.525915 6.891374 30 C 5.070072 8.822406 10.881026 2.613750 7.952721 31 C 6.474421 9.983631 12.068370 1.175323 9.283485 32 H 3.328256 4.935160 5.914631 10.956976 2.141066 33 H 3.036779 2.719757 4.204839 9.513129 2.159553 34 H 3.998042 3.302080 3.914471 11.090827 2.200078 35 H 2.746011 5.336929 7.093518 9.275725 2.809092 36 H 4.029360 5.491558 6.786851 11.030493 2.767515 37 H 3.213277 6.409997 7.849342 10.092077 3.494132 38 H 3.795566 2.056118 4.153857 9.755388 1.936769 39 H 5.211571 3.578596 4.907417 11.457993 2.723698 40 H 7.583282 5.779374 5.186085 15.069232 4.715530 41 H 7.523195 5.205959 5.605223 13.920831 4.717744 42 H 6.403270 3.226245 2.154566 13.101648 3.915238 43 H 3.358213 7.318585 8.672484 7.744721 5.769182 44 H 7.266775 2.101886 2.150591 12.382439 4.912460 45 H 4.093584 8.453753 10.126546 5.652292 7.098171 46 H 2.465225 5.950138 8.110122 5.669164 4.808182 47 H 5.843101 9.916138 11.774190 3.501754 8.900885 48 H 4.859081 7.911242 10.114533 3.501858 7.227021 11 12 13 14 15 11 C 0.000000 12 C 2.543532 0.000000 13 C 2.521095 2.529854 0.000000 14 C 1.530749 3.901908 3.060314 0.000000 15 C 1.507411 2.889007 3.861128 2.489343 0.000000 16 C 3.167602 3.064927 1.393504 3.842595 4.493906 17 C 3.548136 3.660389 1.395462 3.583038 4.888076 18 C 3.670724 4.424838 5.879972 4.268105 2.216356 19 C 4.441483 4.372644 2.449525 4.856030 5.829166 20 C 4.722627 4.815833 2.436678 4.643162 6.144234 21 C 4.798262 2.528332 3.430469 6.002909 5.393868 22 C 3.914235 4.503802 6.161011 4.777344 2.434873 23 C 5.057069 5.074289 2.789257 5.163418 6.512620 24 C 4.939046 5.573999 7.019281 5.308062 3.584907 25 C 5.599279 3.473319 4.013162 6.516761 6.179475 26 C 6.159529 6.715907 8.315975 6.568639 4.720844 27 C 5.221546 5.831058 7.024713 5.353107 4.125414 28 C 7.353764 7.856920 9.421182 7.640470 5.971479 29 C 6.584828 7.113168 8.298893 6.619495 5.511195 30 C 7.535443 8.029385 9.413066 7.661619 6.300619 31 C 8.919523 9.368520 10.722096 8.973063 7.721116 32 H 1.095105 2.807397 2.642945 2.159862 2.117469 33 H 2.859285 1.092766 3.455045 4.188644 2.641625 34 H 2.721462 1.089949 2.896343 4.203449 3.032904 35 H 2.159671 4.170417 3.511778 1.090461 2.734724 36 H 2.170117 4.239032 2.690702 1.092355 3.443205 37 H 2.162486 4.697719 4.009887 1.092024 2.723397 38 H 3.226712 2.447602 2.689538 3.765151 3.746724 39 H 3.733694 3.915786 2.133031 3.575574 4.906796 40 H 5.159825 5.044573 3.426008 5.648182 6.479860 41 H 5.603726 5.735206 3.423545 5.339495 6.998580 42 H 4.941141 2.861322 3.748278 6.228486 5.528669 43 H 4.949135 5.361327 7.157661 5.826318 3.494475 44 H 6.459203 4.456378 4.801446 7.244551 7.037151 45 H 6.336000 6.882609 8.582258 6.867076 4.840809 46 H 4.574701 5.225495 6.173737 4.605631 3.723598 47 H 8.291956 8.763367 10.408931 8.611554 6.867272 48 H 7.055584 7.553512 8.550825 6.956518 6.148535 16 17 18 19 20 16 C 0.000000 17 C 2.373067 0.000000 18 C 6.634261 6.766839 0.000000 19 C 1.383838 2.789378 7.991504 0.000000 20 C 2.755834 1.392026 8.106198 2.427784 0.000000 21 C 3.401317 4.184238 6.870377 4.128281 4.803774 22 C 6.651517 7.245799 1.368309 8.007215 8.520258 23 C 2.362517 2.386249 8.617035 1.386718 1.385419 24 C 7.910924 7.744859 1.475118 9.257907 9.115838 25 C 4.536804 4.157081 7.382933 5.134151 4.790044 26 C 9.125359 9.105091 2.508363 10.486855 10.472271 27 C 8.099424 7.515006 2.483882 9.394767 8.886634 28 C 10.321265 10.098988 3.779166 11.673972 11.477360 29 C 9.422959 8.686254 3.763402 10.699848 10.045083 30 C 10.454185 9.911699 4.267003 11.770356 11.283918 31 C 11.808669 11.137630 5.705414 13.109268 12.498343 32 H 2.766061 3.845788 4.315320 3.985722 4.810589 33 H 4.123083 4.470739 3.659315 5.449139 5.722309 34 H 2.940950 4.208870 4.681052 4.228881 5.208610 35 H 4.553955 3.776698 4.066127 5.570816 4.936517 36 H 3.383765 2.956337 5.333464 4.159027 3.801980 37 H 4.575249 4.588452 4.290080 5.532666 5.539402 38 H 3.965660 2.856829 4.912639 5.016493 4.170982 39 H 3.354533 1.083653 6.545461 3.872991 2.148801 40 H 2.153624 3.871989 8.656542 1.082656 3.413032 41 H 3.838856 2.167466 8.869045 3.400109 1.083191 42 H 3.330746 4.689269 7.096681 3.991940 5.199554 43 H 7.567168 8.280781 2.213357 8.914408 9.543722 44 H 5.412065 4.678082 8.123076 5.882233 5.194793 45 H 9.248597 9.496943 2.735833 10.613821 10.839321 46 H 7.330553 6.549966 2.671933 8.580659 7.910220 47 H 11.257367 11.132399 4.655798 12.619188 12.509629 48 H 9.762671 8.770414 4.633512 10.983551 10.093963 21 22 23 24 25 21 C 0.000000 22 C 6.835759 0.000000 23 C 4.755565 8.825663 0.000000 24 C 7.937100 2.537314 9.767983 0.000000 25 C 2.090785 7.697707 5.222034 8.163224 0.000000 26 C 9.016157 3.023516 11.071658 1.401145 9.322457 27 C 8.109955 3.767374 9.712938 1.400680 7.989891 28 C 10.094613 4.405681 12.173877 2.421845 10.198642 29 C 9.291973 4.948973 10.947501 2.421718 8.992531 30 C 10.218642 5.204637 12.117278 2.792028 10.048126 31 C 11.482760 6.618962 13.394473 4.230454 11.168919 32 H 4.770509 4.231504 4.838373 5.696834 5.926322 33 H 3.246596 3.813909 6.102245 4.694253 3.887539 34 H 2.643252 4.443191 5.187262 5.973843 4.134179 35 H 6.320506 4.866529 5.697924 4.855412 6.511154 36 H 5.983839 5.799171 4.303950 6.370537 6.461656 37 H 6.875455 4.680786 5.930707 5.327662 7.536782 38 H 3.770970 5.615400 5.062249 5.618322 3.252908 39 H 4.678989 7.214791 3.372736 7.352157 4.240900 40 H 4.580607 8.524267 2.162842 9.986899 5.832559 41 H 5.640328 9.387805 2.141172 9.780055 5.304307 42 H 1.081181 6.861644 4.876630 8.277674 3.151694 43 H 7.555200 1.079863 9.796350 2.942321 8.482713 44 H 3.134997 8.546456 5.757411 8.774625 1.080450 45 H 9.155759 2.727346 11.317225 2.161740 9.683415 46 H 7.469293 4.030720 8.801582 2.146140 7.235174 47 H 10.966490 5.069848 13.168806 3.406350 11.131940 48 H 9.626112 5.891401 11.099184 3.406489 9.103394 26 27 28 29 30 26 C 0.000000 27 C 2.416179 0.000000 28 C 1.385810 2.791081 0.000000 29 C 2.790247 1.386878 2.427742 0.000000 30 C 2.407529 2.408019 1.399990 1.398937 0.000000 31 C 3.722115 3.723215 2.455847 2.455808 1.438427 32 H 6.806717 6.149304 8.076031 7.528227 8.390411 33 H 5.789700 4.980419 6.891223 6.225057 7.077702 34 H 7.001866 6.445561 8.235710 7.767422 8.572297 35 H 6.179162 4.646914 7.117212 5.829829 6.966720 36 H 7.649907 6.336873 8.704813 7.571203 8.669638 37 H 6.463712 5.521690 7.554185 6.761546 7.683051 38 H 6.953742 5.267373 7.817187 6.357430 7.557044 39 H 8.742235 6.943258 9.628108 8.022495 9.307826 40 H 11.157773 10.230425 12.393332 11.562414 12.577943 41 H 11.161092 9.420140 12.092282 10.499373 11.790996 42 H 9.287905 8.610812 10.446048 9.847719 10.699609 43 H 2.916695 4.305645 4.248349 5.304246 5.279268 44 H 9.939991 8.457953 10.715240 9.351718 10.445394 45 H 1.084566 3.403672 2.134119 3.874684 3.386213 46 H 3.393878 1.083581 3.874577 2.149169 3.394921 47 H 2.149504 3.875164 1.084117 3.408308 2.156274 48 H 3.874431 2.150725 3.408200 1.084214 2.154818 31 32 33 34 35 31 C 0.000000 32 H 9.799785 0.000000 33 H 8.404658 3.329751 0.000000 34 H 9.952180 2.562465 1.782885 0.000000 35 H 8.214894 3.061710 4.266295 4.697897 0.000000 36 H 9.953285 2.504493 4.746306 4.521875 1.777640 37 H 8.994735 2.488776 4.909152 4.831901 1.774783 38 H 8.738513 4.038565 2.563699 3.505023 3.448839 39 H 10.465000 4.299446 4.512549 4.668769 3.445449 40 H 13.943395 4.520840 6.127638 4.695534 6.457116 41 H 12.941136 5.784861 6.576977 6.216081 5.488098 42 H 12.010488 4.677679 3.638419 2.535428 6.705128 43 H 6.622027 5.167939 4.628515 5.205079 5.929117 44 H 11.478108 6.866925 4.776811 5.185936 7.125896 45 H 4.587807 6.828818 5.989558 7.002666 6.638741 46 H 4.602072 5.586728 4.481802 5.947959 3.800101 47 H 2.673710 8.952624 7.783752 9.074520 8.134061 48 H 2.673151 8.063505 6.714734 8.309970 6.054722 36 37 38 39 40 36 H 0.000000 37 H 1.774278 0.000000 38 H 3.961713 4.800208 0.000000 39 H 3.090527 4.630283 2.394658 0.000000 40 H 4.979302 6.202070 5.991929 4.955581 0.000000 41 H 4.458630 6.228895 4.730672 2.502775 4.297064 42 H 6.203119 6.990496 4.581349 5.341970 4.207049 43 H 6.843898 5.658362 6.593070 8.269549 9.365417 44 H 7.148997 8.298431 3.770750 4.603671 6.609198 45 H 7.954376 6.669589 7.471533 9.246275 11.196925 46 H 5.515027 4.924875 4.351244 5.921712 9.467787 47 H 9.687538 8.463012 8.849866 10.687620 13.301520 48 H 7.822500 7.180278 6.453772 8.001457 11.902638 41 42 43 44 45 41 H 0.000000 42 H 6.122352 0.000000 43 H 10.430093 7.513134 0.000000 44 H 5.509705 4.167956 9.334477 0.000000 45 H 11.599972 9.306153 2.265765 10.380022 0.000000 46 H 8.397891 8.036167 4.774766 7.672408 4.294665 47 H 13.145620 11.271660 4.704497 11.658595 2.461885 48 H 10.443407 10.271591 6.324539 9.348883 4.958832 46 47 48 46 H 0.000000 47 H 4.958677 0.000000 48 H 2.485755 4.300618 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2892648 0.0616829 0.0598141 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3107.1545617898 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : TetraHydroFuran, Eps= 7.425700 Eps(inf)= 1.974025 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-44069.chk" B after Tr= 0.000422 0.000158 -0.000212 Rot= 1.000000 -0.000010 -0.000011 -0.000011 Ang= -0.00 deg. ExpMin= 1.17D-01 ExpMax= 2.19D+04 ExpMxC= 3.30D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 1009 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 1009 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 41136627. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 1470. Iteration 1 A*A^-1 deviation from orthogonality is 2.66D-15 for 3672 241. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 1470. Iteration 1 A^-1*A deviation from orthogonality is 2.00D-15 for 3299 560. Error on total polarization charges = 0.00946 SCF Done: E(RM062X) = -1794.87932358 A.U. after 10 cycles NFock= 10 Conv=0.84D-08 -V/T= 2.0070 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000026728 0.000056655 0.000013185 2 9 0.000002160 0.000007464 -0.000000466 3 9 0.000001433 0.000006532 0.000002579 4 8 0.000016312 -0.000009523 0.000007838 5 7 0.000143121 0.000117296 0.000071431 6 7 -0.000004769 0.000047090 -0.000004382 7 7 -0.000026980 -0.000021748 -0.000017553 8 7 0.000030872 0.000028085 0.000032925 9 7 -0.036004847 -0.010176020 0.016902444 10 6 -0.000036312 0.000031752 -0.000017464 11 6 0.000011005 0.000026051 -0.000021846 12 6 -0.000108454 -0.000089547 0.000028630 13 6 -0.000000867 0.000020155 0.000009837 14 6 0.000024831 0.000021302 -0.000017607 15 6 0.000028124 -0.000082382 -0.000014822 16 6 0.000001464 -0.000017226 0.000000971 17 6 -0.000000729 0.000012921 0.000000750 18 6 0.000027505 -0.000058087 -0.000047868 19 6 0.000006234 -0.000002300 0.000004359 20 6 -0.000004002 0.000017259 0.000003492 21 6 -0.000100250 -0.000099052 -0.000087081 22 6 -0.000006365 -0.000011700 0.000023282 23 6 0.000000980 -0.000016686 -0.000003573 24 6 -0.000104654 -0.000022401 0.000037969 25 6 -0.000012323 -0.000015775 -0.000009100 26 6 0.000168205 0.000026137 -0.000005743 27 6 0.000107139 0.000020289 -0.000126908 28 6 -0.000011250 -0.000144378 0.000417139 29 6 -0.000377679 0.000049039 -0.000239000 30 6 0.000899100 0.000266369 -0.000412333 31 6 0.035231539 0.009953636 -0.016545576 32 1 -0.000009404 -0.000004830 -0.000011520 33 1 0.000000982 0.000010167 -0.000021668 34 1 0.000034403 0.000002690 0.000014231 35 1 -0.000001853 0.000003129 -0.000002230 36 1 -0.000002077 -0.000013415 0.000010938 37 1 0.000003780 0.000001096 -0.000005729 38 1 -0.000003922 0.000002832 -0.000001141 39 1 0.000003024 -0.000016326 -0.000002996 40 1 -0.000004678 0.000004989 -0.000002405 41 1 0.000001596 -0.000005285 -0.000000788 42 1 0.000033596 0.000028793 0.000032922 43 1 -0.000000459 -0.000003571 0.000005200 44 1 0.000001893 0.000003845 0.000008325 45 1 0.000016926 0.000019032 -0.000007506 46 1 0.000010854 0.000020275 -0.000005979 47 1 -0.000008804 -0.000003751 -0.000008391 48 1 -0.000003131 0.000009125 0.000013230 ------------------------------------------------------------------- Cartesian Forces: Max 0.036004847 RMS 0.004788100 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.041056580 RMS 0.002547082 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 -- RFO/linear search Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 63 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 -1 0 0 ITU= 0 -1 0 0 -1 0 -1 -1 0 0 -1 0 -1 0 0 -1 -1 0 -1 0 ITU= 0 -1 -1 0 0 -1 0 -1 -1 0 0 -1 0 0 -1 -1 -1 0 -1 0 ITU= 0 -1 -1 0 -1 -1 0 0 0 0 0 -1 0 0 0 0 0 -1 1 1 ITU= 0 1 0 0 0 Use linear search instead of GDIIS. Skip linear search -- no minimum in search direction. Steepest descent instead of Quadratic search. Steepest descent step scaled to max of 0.05000. Iteration 1 RMS(Cart)= 0.00314515 RMS(Int)= 0.00000026 Iteration 2 RMS(Cart)= 0.00000080 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29789 0.00002 0.00000 0.00003 0.00003 3.29791 R2 3.24214 -0.00004 0.00000 -0.00005 -0.00005 3.24209 R3 2.55467 -0.00000 0.00000 -0.00000 -0.00000 2.55467 R4 2.53213 -0.00000 0.00000 -0.00000 -0.00000 2.53213 R5 2.65865 0.00000 0.00000 0.00000 0.00000 2.65865 R6 1.83932 0.00000 0.00000 0.00000 0.00000 1.83932 R7 2.54911 0.00000 0.00000 0.00000 0.00000 2.54911 R8 2.74119 -0.00000 0.00000 -0.00000 -0.00000 2.74119 R9 2.53551 0.00000 0.00000 0.00000 0.00000 2.53552 R10 2.44881 -0.00002 0.00000 -0.00003 -0.00003 2.44878 R11 2.60883 -0.00002 0.00000 -0.00002 -0.00002 2.60880 R12 2.49836 -0.00000 0.00000 -0.00000 -0.00000 2.49836 R13 2.49888 -0.00000 0.00000 -0.00000 -0.00000 2.49887 R14 2.56131 0.00000 0.00000 0.00000 0.00000 2.56131 R15 2.22104 -0.04106 0.00000 -0.05000 -0.05000 2.17104 R16 2.93973 0.00001 0.00000 0.00001 0.00001 2.93974 R17 2.92471 -0.00000 0.00000 -0.00000 -0.00000 2.92471 R18 2.89481 -0.00001 0.00000 -0.00001 -0.00001 2.89480 R19 2.89270 -0.00000 0.00000 -0.00000 -0.00000 2.89270 R20 2.84859 -0.00000 0.00000 -0.00001 -0.00001 2.84859 R21 2.06945 0.00000 0.00000 0.00000 0.00000 2.06945 R22 2.06503 0.00000 0.00000 0.00000 0.00000 2.06503 R23 2.05970 -0.00000 0.00000 -0.00000 -0.00000 2.05970 R24 2.63334 -0.00000 0.00000 -0.00000 -0.00000 2.63334 R25 2.63704 -0.00000 0.00000 -0.00000 -0.00000 2.63704 R26 2.06067 -0.00000 0.00000 -0.00000 -0.00000 2.06067 R27 2.06425 -0.00000 0.00000 -0.00000 -0.00000 2.06425 R28 2.06363 0.00000 0.00000 0.00000 0.00000 2.06363 R29 2.61507 -0.00000 0.00000 -0.00000 -0.00000 2.61507 R30 2.63055 -0.00000 0.00000 -0.00000 -0.00000 2.63055 R31 2.04781 0.00000 0.00000 0.00000 0.00000 2.04781 R32 2.58573 0.00001 0.00000 0.00002 0.00002 2.58574 R33 2.78757 -0.00008 0.00000 -0.00010 -0.00010 2.78747 R34 2.62052 0.00000 0.00000 0.00000 0.00000 2.62052 R35 2.04592 -0.00000 0.00000 -0.00000 -0.00000 2.04592 R36 2.61806 0.00000 0.00000 0.00000 0.00000 2.61806 R37 2.04693 -0.00000 0.00000 -0.00000 -0.00000 2.04693 R38 2.04314 0.00000 0.00000 0.00000 0.00000 2.04314 R39 2.04065 0.00000 0.00000 0.00001 0.00001 2.04065 R40 2.64778 0.00013 0.00000 0.00015 0.00015 2.64793 R41 2.64690 0.00012 0.00000 0.00015 0.00015 2.64705 R42 2.04175 -0.00000 0.00000 -0.00000 -0.00000 2.04175 R43 2.61880 -0.00016 0.00000 -0.00019 -0.00019 2.61861 R44 2.04953 -0.00001 0.00000 -0.00001 -0.00001 2.04952 R45 2.62082 -0.00015 0.00000 -0.00019 -0.00019 2.62063 R46 2.04767 -0.00001 0.00000 -0.00001 -0.00001 2.04766 R47 2.64560 0.00030 0.00000 0.00037 0.00037 2.64597 R48 2.04868 -0.00001 0.00000 -0.00001 -0.00001 2.04867 R49 2.64361 0.00031 0.00000 0.00038 0.00038 2.64399 R50 2.04887 -0.00001 0.00000 -0.00001 -0.00001 2.04885 R51 2.71823 -0.00088 0.00000 -0.00107 -0.00107 2.71716 A1 1.56069 0.00000 0.00000 0.00001 0.00001 1.56070 A2 1.87653 0.00000 0.00000 0.00000 0.00000 1.87653 A3 2.09760 0.00000 0.00000 0.00000 0.00000 2.09760 A4 1.91312 0.00000 0.00000 0.00000 0.00000 1.91312 A5 2.26422 -0.00000 0.00000 -0.00001 -0.00001 2.26421 A6 1.95080 -0.00002 0.00000 -0.00003 -0.00003 1.95077 A7 1.79290 -0.00000 0.00000 -0.00000 -0.00000 1.79290 A8 1.79178 0.00000 0.00000 0.00000 0.00000 1.79178 A9 1.87152 -0.00002 0.00000 -0.00002 -0.00002 1.87150 A10 1.90159 -0.00001 0.00000 -0.00001 -0.00001 1.90158 A11 1.92965 0.00001 0.00000 0.00001 0.00001 1.92966 A12 1.92147 -0.00000 0.00000 -0.00000 -0.00000 1.92147 A13 1.91076 0.00000 0.00000 0.00000 0.00000 1.91077 A14 1.92805 0.00001 0.00000 0.00002 0.00002 1.92807 A15 1.94038 0.00000 0.00000 0.00000 0.00000 1.94038 A16 1.94828 0.00000 0.00000 0.00000 0.00000 1.94828 A17 1.85792 0.00000 0.00000 0.00000 0.00000 1.85792 A18 1.92054 -0.00000 0.00000 -0.00001 -0.00001 1.92054 A19 1.91222 0.00000 0.00000 0.00001 0.00001 1.91222 A20 1.88238 -0.00001 0.00000 -0.00001 -0.00001 1.88237 A21 1.92765 0.00000 0.00000 0.00000 0.00000 1.92766 A22 1.89969 -0.00002 0.00000 -0.00002 -0.00002 1.89966 A23 1.87762 0.00001 0.00000 0.00002 0.00002 1.87764 A24 1.89396 -0.00003 0.00000 -0.00003 -0.00003 1.89393 A25 1.95259 0.00003 0.00000 0.00004 0.00004 1.95262 A26 1.91175 -0.00000 0.00000 -0.00000 -0.00000 1.91175 A27 2.13279 -0.00001 0.00000 -0.00001 -0.00001 2.13278 A28 2.11509 0.00000 0.00000 0.00001 0.00001 2.11509 A29 2.03530 0.00000 0.00000 0.00001 0.00001 2.03531 A30 1.91670 0.00000 0.00000 0.00000 0.00000 1.91670 A31 1.92916 -0.00000 0.00000 -0.00000 -0.00000 1.92916 A32 1.91897 0.00000 0.00000 0.00000 0.00000 1.91897 A33 1.90332 0.00001 0.00000 0.00001 0.00001 1.90332 A34 1.89924 -0.00000 0.00000 -0.00000 -0.00000 1.89924 A35 1.89602 -0.00000 0.00000 -0.00001 -0.00001 1.89602 A36 1.98862 0.00001 0.00000 0.00001 0.00001 1.98863 A37 2.11412 -0.00000 0.00000 -0.00000 -0.00000 2.11412 A38 2.18043 -0.00000 0.00000 -0.00000 -0.00000 2.18043 A39 2.07467 -0.00000 0.00000 -0.00001 -0.00001 2.07466 A40 2.04845 0.00001 0.00000 0.00001 0.00001 2.04846 A41 2.16003 -0.00000 0.00000 -0.00000 -0.00000 2.16003 A42 2.12736 -0.00000 0.00000 -0.00000 -0.00000 2.12735 A43 2.06261 0.00000 0.00000 0.00000 0.00000 2.06261 A44 2.09318 0.00000 0.00000 0.00000 0.00000 2.09318 A45 2.00318 0.00003 0.00000 0.00004 0.00004 2.00322 A46 2.07568 -0.00002 0.00000 -0.00002 -0.00002 2.07566 A47 2.20431 -0.00001 0.00000 -0.00001 -0.00001 2.20430 A48 2.04235 -0.00000 0.00000 -0.00000 -0.00000 2.04235 A49 2.11483 0.00001 0.00000 0.00001 0.00001 2.11484 A50 2.12600 -0.00000 0.00000 -0.00001 -0.00001 2.12599 A51 2.06722 -0.00000 0.00000 -0.00000 -0.00000 2.06722 A52 2.12493 -0.00000 0.00000 -0.00000 -0.00000 2.12493 A53 2.09103 0.00000 0.00000 0.00000 0.00000 2.09103 A54 1.92543 -0.00000 0.00000 -0.00000 -0.00000 1.92543 A55 2.13952 -0.00000 0.00000 -0.00000 -0.00000 2.13952 A56 2.21822 0.00000 0.00000 0.00001 0.00001 2.21823 A57 1.92145 -0.00002 0.00000 -0.00002 -0.00002 1.92143 A58 2.10987 0.00000 0.00000 0.00001 0.00001 2.10987 A59 2.25183 0.00002 0.00000 0.00002 0.00002 2.25185 A60 2.06683 -0.00000 0.00000 -0.00000 -0.00000 2.06682 A61 2.08226 -0.00000 0.00000 -0.00000 -0.00000 2.08226 A62 2.13410 0.00000 0.00000 0.00000 0.00000 2.13410 A63 2.11855 -0.00004 0.00000 -0.00004 -0.00004 2.11850 A64 2.08482 -0.00006 0.00000 -0.00007 -0.00007 2.08475 A65 2.07982 0.00009 0.00000 0.00011 0.00011 2.07993 A66 2.00136 0.00000 0.00000 0.00000 0.00000 2.00136 A67 2.12467 0.00000 0.00000 0.00000 0.00000 2.12467 A68 2.15714 -0.00000 0.00000 -0.00000 -0.00000 2.15714 A69 2.10631 0.00001 0.00000 0.00001 0.00001 2.10632 A70 2.09972 0.00001 0.00000 0.00002 0.00002 2.09974 A71 2.07708 -0.00002 0.00000 -0.00003 -0.00003 2.07705 A72 2.10537 0.00001 0.00000 0.00001 0.00001 2.10538 A73 2.07627 0.00001 0.00000 0.00001 0.00001 2.07629 A74 2.10154 -0.00002 0.00000 -0.00003 -0.00003 2.10151 A75 2.08716 -0.00009 0.00000 -0.00011 -0.00011 2.08705 A76 2.10295 0.00005 0.00000 0.00006 0.00006 2.10301 A77 2.09306 0.00005 0.00000 0.00006 0.00006 2.09311 A78 2.08784 -0.00009 0.00000 -0.00011 -0.00011 2.08773 A79 2.10325 0.00005 0.00000 0.00006 0.00006 2.10330 A80 2.09209 0.00005 0.00000 0.00006 0.00006 2.09215 A81 2.09984 0.00007 0.00000 0.00009 0.00009 2.09993 A82 2.09106 -0.00004 0.00000 -0.00005 -0.00005 2.09101 A83 2.09228 -0.00003 0.00000 -0.00004 -0.00004 2.09224 A84 3.14149 -0.00001 0.00000 -0.00001 -0.00001 3.14148 A85 3.14211 -0.00003 0.00000 -0.00004 -0.00004 3.14207 D1 0.00684 -0.00002 0.00000 -0.00003 -0.00003 0.00681 D2 -3.13766 0.00000 0.00000 0.00000 0.00000 -3.13765 D3 -0.00667 0.00002 0.00000 0.00003 0.00003 -0.00664 D4 3.12731 -0.00001 0.00000 -0.00001 -0.00001 3.12731 D5 -2.89376 0.00000 0.00000 0.00000 0.00000 -2.89375 D6 -0.81455 -0.00001 0.00000 -0.00002 -0.00002 -0.81456 D7 1.30745 0.00000 0.00000 0.00000 0.00000 1.30746 D8 3.03066 -0.00001 0.00000 -0.00001 -0.00001 3.03065 D9 0.01371 0.00002 0.00000 0.00002 0.00002 0.01374 D10 -1.02332 0.00005 0.00000 0.00007 0.00007 -1.02326 D11 1.05424 0.00001 0.00000 0.00002 0.00002 1.05426 D12 3.12428 0.00001 0.00000 0.00001 0.00001 3.12429 D13 1.96540 0.00002 0.00000 0.00003 0.00003 1.96543 D14 -2.24022 -0.00002 0.00000 -0.00002 -0.00002 -2.24024 D15 -0.17018 -0.00002 0.00000 -0.00003 -0.00003 -0.17021 D16 -0.01931 -0.00003 0.00000 -0.00004 -0.00004 -0.01935 D17 3.12712 0.00002 0.00000 0.00002 0.00002 3.12715 D18 -3.02070 -0.00000 0.00000 -0.00001 -0.00001 -3.02071 D19 0.12573 0.00005 0.00000 0.00006 0.00006 0.12579 D20 -0.00490 0.00002 0.00000 0.00002 0.00002 -0.00488 D21 3.13972 -0.00001 0.00000 -0.00001 -0.00001 3.13971 D22 -0.00046 -0.00000 0.00000 -0.00000 -0.00000 -0.00046 D23 -3.13660 0.00003 0.00000 0.00004 0.00004 -3.13657 D24 -0.00409 0.00000 0.00000 0.00000 0.00000 -0.00408 D25 3.13240 -0.00001 0.00000 -0.00002 -0.00002 3.13238 D26 0.01550 0.00003 0.00000 0.00004 0.00004 0.01554 D27 -3.13120 -0.00002 0.00000 -0.00003 -0.00003 -3.13123 D28 -0.00699 -0.00002 0.00000 -0.00003 -0.00003 -0.00702 D29 3.13982 -0.00001 0.00000 -0.00001 -0.00001 3.13981 D30 -0.92679 0.00001 0.00000 0.00002 0.00002 -0.92677 D31 1.22505 0.00001 0.00000 0.00001 0.00001 1.22507 D32 -3.00828 0.00001 0.00000 0.00001 0.00001 -3.00828 D33 -2.99316 0.00003 0.00000 0.00004 0.00004 -2.99312 D34 -0.84131 0.00003 0.00000 0.00003 0.00003 -0.84128 D35 1.20854 0.00002 0.00000 0.00003 0.00003 1.20857 D36 1.16728 0.00001 0.00000 0.00002 0.00002 1.16729 D37 -2.96406 0.00001 0.00000 0.00001 0.00001 -2.96405 D38 -0.91422 0.00001 0.00000 0.00001 0.00001 -0.91421 D39 1.29070 -0.00001 0.00000 -0.00002 -0.00002 1.29068 D40 -0.79034 0.00002 0.00000 0.00003 0.00003 -0.79031 D41 -2.90152 0.00003 0.00000 0.00003 0.00003 -2.90149 D42 -2.94470 -0.00004 0.00000 -0.00005 -0.00005 -2.94475 D43 1.25744 -0.00000 0.00000 -0.00000 -0.00000 1.25744 D44 -0.85373 0.00000 0.00000 0.00000 0.00000 -0.85373 D45 -0.83227 -0.00003 0.00000 -0.00003 -0.00003 -0.83231 D46 -2.91331 0.00001 0.00000 0.00001 0.00001 -2.91330 D47 1.25870 0.00001 0.00000 0.00002 0.00002 1.25871 D48 -3.04258 0.00001 0.00000 0.00001 0.00001 -3.04257 D49 0.10000 0.00001 0.00000 0.00001 0.00001 0.10001 D50 1.18251 0.00002 0.00000 0.00002 0.00002 1.18253 D51 -1.95810 0.00002 0.00000 0.00003 0.00003 -1.95807 D52 -0.93627 0.00001 0.00000 0.00001 0.00001 -0.93626 D53 2.20630 0.00001 0.00000 0.00002 0.00002 2.20632 D54 1.10788 -0.00001 0.00000 -0.00001 -0.00001 1.10787 D55 -0.99288 -0.00001 0.00000 -0.00002 -0.00002 -0.99289 D56 -3.08603 -0.00001 0.00000 -0.00001 -0.00001 -3.08603 D57 -1.05977 -0.00001 0.00000 -0.00001 -0.00001 -1.05978 D58 3.12266 -0.00001 0.00000 -0.00001 -0.00001 3.12265 D59 1.02951 -0.00001 0.00000 -0.00001 -0.00001 1.02951 D60 -3.12657 0.00000 0.00000 0.00000 0.00000 -3.12657 D61 1.05586 -0.00001 0.00000 -0.00001 -0.00001 1.05586 D62 -1.03728 0.00000 0.00000 0.00000 0.00000 -1.03728 D63 1.85882 -0.00001 0.00000 -0.00001 -0.00001 1.85881 D64 -1.28601 0.00002 0.00000 0.00003 0.00003 -1.28598 D65 -2.26130 -0.00001 0.00000 -0.00001 -0.00001 -2.26131 D66 0.87706 0.00002 0.00000 0.00002 0.00002 0.87708 D67 -0.17623 -0.00001 0.00000 -0.00001 -0.00001 -0.17624 D68 2.96213 0.00002 0.00000 0.00002 0.00002 2.96215 D69 0.00758 0.00001 0.00000 0.00001 0.00001 0.00759 D70 3.14054 0.00000 0.00000 0.00000 0.00000 3.14054 D71 -3.13495 0.00001 0.00000 0.00001 0.00001 -3.13495 D72 -0.00200 -0.00000 0.00000 -0.00000 -0.00000 -0.00200 D73 3.14046 -0.00000 0.00000 -0.00001 -0.00001 3.14045 D74 0.00758 0.00001 0.00000 0.00001 0.00001 0.00758 D75 -0.00020 0.00000 0.00000 0.00000 0.00000 -0.00020 D76 -3.13309 0.00001 0.00000 0.00001 0.00001 -3.13307 D77 3.13576 -0.00000 0.00000 -0.00000 -0.00000 3.13576 D78 -0.00406 -0.00000 0.00000 -0.00000 -0.00000 -0.00407 D79 0.00269 0.00000 0.00000 0.00001 0.00001 0.00269 D80 -3.13714 0.00001 0.00000 0.00001 0.00001 -3.13713 D81 0.00154 0.00000 0.00000 0.00000 0.00000 0.00154 D82 -3.14002 0.00001 0.00000 0.00001 0.00001 -3.14001 D83 3.13428 -0.00001 0.00000 -0.00001 -0.00001 3.13426 D84 -0.00728 -0.00001 0.00000 -0.00001 -0.00001 -0.00729 D85 0.00556 -0.00002 0.00000 -0.00002 -0.00002 0.00554 D86 -3.12763 0.00001 0.00000 0.00002 0.00002 -3.12761 D87 3.14123 -0.00005 0.00000 -0.00006 -0.00006 3.14117 D88 0.00804 -0.00002 0.00000 -0.00002 -0.00002 0.00802 D89 -2.96503 -0.00002 0.00000 -0.00002 -0.00002 -2.96505 D90 0.17569 0.00000 0.00000 0.00000 0.00000 0.17570 D91 0.18271 0.00002 0.00000 0.00002 0.00002 0.18273 D92 -2.95976 0.00004 0.00000 0.00004 0.00004 -2.95971 D93 3.14089 0.00000 0.00000 0.00000 0.00000 3.14089 D94 -0.00121 -0.00000 0.00000 -0.00000 -0.00000 -0.00122 D95 -0.00248 -0.00000 0.00000 -0.00000 -0.00000 -0.00248 D96 3.13860 -0.00001 0.00000 -0.00001 -0.00001 3.13859 D97 3.14027 -0.00000 0.00000 -0.00000 -0.00000 3.14027 D98 -0.00081 0.00000 0.00000 0.00000 0.00000 -0.00081 D99 -0.00136 -0.00001 0.00000 -0.00001 -0.00001 -0.00137 D100 3.14075 -0.00000 0.00000 -0.00001 -0.00001 3.14075 D101 -3.13446 0.00002 0.00000 0.00002 0.00002 -3.13444 D102 0.02023 0.00001 0.00000 0.00001 0.00001 0.02024 D103 0.00800 -0.00000 0.00000 -0.00000 -0.00000 0.00800 D104 -3.12049 -0.00001 0.00000 -0.00001 -0.00001 -3.12051 D105 3.13650 -0.00003 0.00000 -0.00003 -0.00003 3.13647 D106 -0.00327 -0.00001 0.00000 -0.00001 -0.00001 -0.00327 D107 -0.00594 -0.00001 0.00000 -0.00001 -0.00001 -0.00595 D108 3.13747 0.00001 0.00000 0.00002 0.00002 3.13749 D109 -0.00463 0.00001 0.00000 0.00001 0.00001 -0.00462 D110 -3.13956 0.00000 0.00000 0.00000 0.00000 -3.13956 D111 3.12403 0.00002 0.00000 0.00002 0.00002 3.12405 D112 -0.01089 0.00001 0.00000 0.00001 0.00001 -0.01088 D113 0.00056 0.00001 0.00000 0.00002 0.00002 0.00058 D114 -3.13958 0.00002 0.00000 0.00002 0.00002 -3.13956 D115 3.14031 -0.00001 0.00000 -0.00001 -0.00001 3.14030 D116 0.00016 -0.00001 0.00000 -0.00001 -0.00001 0.00015 D117 -0.00086 -0.00001 0.00000 -0.00001 -0.00001 -0.00086 D118 -3.13910 -0.00001 0.00000 -0.00002 -0.00002 -3.13911 D119 3.13410 0.00000 0.00000 0.00001 0.00001 3.13411 D120 -0.00414 -0.00000 0.00000 -0.00000 -0.00000 -0.00414 D121 0.00288 -0.00001 0.00000 -0.00001 -0.00001 0.00287 D122 3.14112 0.00000 0.00000 0.00000 0.00000 3.14112 D123 -3.14015 -0.00001 0.00000 -0.00001 -0.00001 -3.14016 D124 -0.00191 -0.00000 0.00000 -0.00000 -0.00000 -0.00191 Item Value Threshold Converged? Maximum Force 0.041057 0.000002 NO RMS Force 0.002547 0.000001 NO Maximum Displacement 0.044581 0.000006 NO RMS Displacement 0.003145 0.000004 NO Predicted change in Energy=-1.983325D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.756472 -1.547023 2.614131 2 9 0 -3.556496 -0.928112 1.739247 3 9 0 -6.936836 -0.988760 -1.495429 4 8 0 -0.783361 0.310285 -1.219510 5 7 0 -2.206620 2.003362 0.788647 6 7 0 1.569650 -1.035478 0.239842 7 7 0 -1.994851 2.745590 -0.317640 8 7 0 -3.833026 3.464711 0.770834 9 7 0 8.689018 0.766083 -1.734349 10 6 0 -1.506560 -0.178269 -0.116033 11 6 0 -0.866425 -1.536883 0.289460 12 6 0 -1.389665 0.833416 1.049371 13 6 0 -2.975842 -0.397267 -0.490001 14 6 0 -0.778741 -2.486160 -0.908194 15 6 0 0.498928 -1.347654 0.899612 16 6 0 -3.934624 -0.766405 0.451447 17 6 0 -3.419068 -0.235466 -1.803274 18 6 0 2.668828 -0.929176 1.068300 19 6 0 -5.269549 -0.971406 0.149865 20 6 0 -4.750297 -0.431965 -2.159579 21 6 0 -3.311193 2.435189 1.416105 22 6 0 2.414952 -1.168538 2.391382 23 6 0 -5.650804 -0.796638 -1.171911 24 6 0 3.973753 -0.572740 0.480128 25 6 0 -2.994129 3.610559 -0.283707 26 6 0 5.157004 -0.653726 1.226314 27 6 0 4.034763 -0.144953 -0.852312 28 6 0 6.374131 -0.307224 0.661752 29 6 0 5.247688 0.201992 -1.428157 30 6 0 6.420899 0.122801 -0.669943 31 6 0 7.681593 0.480622 -1.261595 32 1 0 -1.518762 -1.971027 1.054464 33 1 0 -0.345570 1.144144 1.135722 34 1 0 -1.721543 0.404145 1.994660 35 1 0 -0.117824 -2.064806 -1.666320 36 1 0 -1.767401 -2.644183 -1.345020 37 1 0 -0.379510 -3.451507 -0.590015 38 1 0 -1.022156 1.246781 -1.334911 39 1 0 -2.692938 0.043539 -2.557725 40 1 0 -5.980223 -1.253865 0.916223 41 1 0 -5.091625 -0.307153 -3.179980 42 1 0 -3.682413 1.977635 2.322633 43 1 0 3.093953 -1.137216 3.230481 44 1 0 -3.114164 4.370281 -1.042512 45 1 0 5.133610 -1.001262 2.253416 46 1 0 3.118183 -0.087260 -1.427369 47 1 0 7.287961 -0.372846 1.241323 48 1 0 5.292430 0.534653 -2.459098 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.444116 0.000000 3 F 8.739973 4.679050 0.000000 4 O 4.529623 4.240065 6.295150 0.000000 5 N 4.971674 3.364424 6.045225 2.987452 0.000000 6 N 2.561285 5.342014 8.681800 3.078546 4.878109 7 N 5.881461 4.490613 6.305218 2.865622 1.348932 8 N 7.041215 4.506793 5.882431 4.817917 2.186562 9 N 9.337291 12.840903 15.725898 9.497303 11.252168 10 C 3.801131 2.864711 5.661053 1.406899 2.463340 11 C 2.835135 3.115922 6.351075 2.386613 3.818199 12 C 3.566632 2.876468 6.369258 2.406053 1.450575 13 C 4.988762 2.364002 4.129192 2.416565 2.826599 14 C 3.955456 4.141544 6.364683 2.813724 5.007386 15 C 1.745180 4.162627 7.820205 2.980554 4.308319 16 C 5.224265 1.351872 3.585115 3.725831 3.281967 17 C 6.218423 3.612216 3.610667 2.754192 3.633240 18 C 2.535435 6.261376 9.942084 4.322956 5.696312 19 C 6.535815 2.337212 2.342464 4.862490 4.317270 20 C 7.372663 4.107574 2.352035 4.143820 4.592727 21 C 5.817145 3.387682 5.774578 4.225118 1.341738 22 C 1.715640 6.011762 10.128947 5.045262 5.829977 23 C 7.479998 3.588628 1.339945 4.991948 4.852442 24 C 3.981720 7.643058 11.095804 5.128220 6.702872 25 C 7.004650 5.000813 6.177940 4.081057 2.086431 26 C 4.699861 8.732896 12.400851 6.496099 7.840576 27 C 4.972848 8.059574 11.022777 4.853493 6.801681 28 C 6.075111 10.008189 13.501843 7.426315 8.887305 29 C 6.290482 9.424609 12.242755 6.035629 7.982848 30 C 6.757158 10.317802 13.429300 7.227623 8.949753 31 C 8.190842 11.716836 14.693952 8.466772 10.212687 32 H 2.790884 2.389344 6.068141 3.303961 4.042224 33 H 3.262295 3.868919 7.410602 2.536553 2.078996 34 H 3.214243 2.281929 6.428079 3.349610 2.060889 35 H 4.399404 4.971361 6.905505 2.506718 5.190368 36 H 4.821678 3.957078 5.430111 3.116563 5.132750 37 H 3.896674 4.678272 7.062820 3.835419 5.915626 38 H 5.154007 4.539107 6.325097 0.973327 2.546540 39 H 6.416885 4.489299 4.494973 2.347010 3.908403 40 H 6.953553 2.580298 2.607959 5.832263 4.986570 41 H 8.325217 5.190473 2.589808 4.773449 5.423258 42 H 5.675551 2.966405 5.828239 4.871482 2.128788 43 H 2.451865 6.818796 11.089319 6.077108 6.627357 44 H 7.960361 6.000568 6.598279 4.684820 3.127153 45 H 4.425755 8.705611 12.639211 6.985121 8.065500 46 H 4.903295 7.435444 10.095580 3.927250 6.134733 47 H 6.776698 10.870074 14.498759 8.465731 9.797875 48 H 7.116596 9.902994 12.361408 6.205011 8.303054 6 7 8 9 10 6 N 0.000000 7 N 5.226177 0.000000 8 N 7.051422 2.254062 0.000000 9 N 7.604502 10.957671 13.052207 0.000000 10 C 3.213179 2.971199 4.412514 10.366318 0.000000 11 C 2.487635 4.470066 5.835099 10.035235 1.555644 12 C 3.592442 2.427216 3.601571 10.456265 1.547688 13 C 4.647739 3.296908 4.152029 11.788585 1.531862 14 C 2.989549 5.403600 6.896424 10.044803 2.546292 15 C 1.295838 4.945228 6.476207 8.859075 2.533965 16 C 5.514907 4.085134 4.244369 12.902812 2.561919 17 C 5.449921 3.622458 4.526445 12.149633 2.551027 18 C 1.380520 6.097100 7.852950 6.853571 4.404585 19 C 6.840091 4.975768 4.704077 14.191925 3.854848 20 C 6.786985 4.591522 4.961128 13.499308 3.842170 21 C 6.103421 2.198858 1.322346 12.518640 3.526232 22 C 2.315462 6.488880 7.945464 7.754245 4.758783 23 C 7.361049 5.161701 5.023711 14.435682 4.321113 24 C 2.459995 6.875463 8.793823 5.378669 5.526740 25 C 6.533593 1.322074 1.355387 12.111620 4.073843 26 C 3.740050 8.067724 9.898971 4.822500 6.814033 27 C 2.839475 6.708007 8.807178 4.823905 5.590124 28 C 4.877643 8.962072 10.882346 3.500284 7.920030 29 C 4.223923 7.756127 9.896477 3.500671 6.891019 30 C 5.069905 8.822017 10.880587 2.586723 7.952488 31 C 6.473695 9.982720 12.067394 1.148864 9.282705 32 H 3.328235 4.935160 5.914686 10.930142 2.141073 33 H 3.036679 2.719746 4.204821 9.487045 2.159529 34 H 3.997981 3.302089 3.914483 11.064189 2.200102 35 H 2.746004 5.336860 7.093518 9.250893 2.809092 36 H 4.029346 5.491529 6.786915 11.005371 2.767522 37 H 3.213267 6.409955 7.849379 10.066566 3.494136 38 H 3.795525 2.056066 4.153837 9.731264 1.936770 39 H 5.211556 3.578601 4.907496 11.434550 2.723702 40 H 7.583255 5.779381 5.186188 15.043016 4.715519 41 H 7.523179 5.205981 5.605350 13.897762 4.717740 42 H 6.403204 3.226246 2.154568 13.075903 3.915271 43 H 3.358239 7.318557 8.672407 7.718604 5.769182 44 H 7.266689 2.101886 2.150591 12.360582 4.912440 45 H 4.093588 8.453649 10.126378 5.627317 7.098131 46 H 2.465090 5.949761 8.109741 5.644168 4.807924 47 H 5.843041 9.915927 11.773893 3.480624 8.900780 48 H 4.858877 7.910661 10.113934 3.480751 7.226651 11 12 13 14 15 11 C 0.000000 12 C 2.543533 0.000000 13 C 2.521096 2.529863 0.000000 14 C 1.530749 3.901906 3.060329 0.000000 15 C 1.507408 2.888992 3.861125 2.489336 0.000000 16 C 3.167605 3.064924 1.393503 3.842627 4.493894 17 C 3.548127 3.660406 1.395462 3.583032 4.888071 18 C 3.670683 4.424754 5.879926 4.268075 2.216314 19 C 4.441481 4.372642 2.449522 4.856061 5.829152 20 C 4.722615 4.815848 2.436674 4.643160 6.144224 21 C 4.798289 2.528328 3.430526 6.002946 5.393857 22 C 3.914229 4.503767 6.160997 4.777343 2.434874 23 C 5.057059 5.074296 2.789251 5.163432 6.512605 24 C 4.938952 5.573828 7.019175 5.307995 3.584811 25 C 5.599268 3.473316 4.013173 6.516741 6.179447 26 C 6.159493 6.715785 8.315930 6.568638 4.720799 27 C 5.221375 5.830782 7.024494 5.352961 4.125271 28 C 7.353660 7.856706 9.421074 7.640423 5.971355 29 C 6.584549 7.112756 8.298536 6.619243 5.510956 30 C 7.535257 8.029067 9.412842 7.661479 6.300435 31 C 8.918784 9.367643 10.721332 8.972399 7.720368 32 H 1.095105 2.807417 2.642949 2.159866 2.117462 33 H 2.859258 1.092768 3.455033 4.188596 2.641587 34 H 2.721493 1.089948 2.896389 4.203487 3.032890 35 H 2.159672 4.170401 3.511791 1.090461 2.734720 36 H 2.170115 4.239043 2.690728 1.092354 3.443197 37 H 2.162486 4.697719 4.009903 1.092025 2.723387 38 H 3.226704 2.447598 2.689546 3.765128 3.746716 39 H 3.733677 3.915810 2.133032 3.575540 4.906791 40 H 5.159831 5.044571 3.426008 5.648227 6.479851 41 H 5.603710 5.735226 3.423543 5.339481 6.998570 42 H 4.941196 2.861316 3.748375 6.228565 5.528666 43 H 4.949134 5.361292 7.157648 5.826323 3.494480 44 H 6.459185 4.456376 4.801449 7.244517 7.037120 45 H 6.335964 6.882505 8.582212 6.867066 4.840770 46 H 4.574495 5.225187 6.173483 4.605462 3.723430 47 H 8.291866 8.763167 10.408829 8.611515 6.867168 48 H 7.055305 7.553079 8.550447 6.956273 6.148307 16 17 18 19 20 16 C 0.000000 17 C 2.373071 0.000000 18 C 6.634197 6.766805 0.000000 19 C 1.383837 2.789380 7.991442 0.000000 20 C 2.755835 1.392026 8.106160 2.427787 0.000000 21 C 3.401387 4.184309 6.870267 4.128367 4.803864 22 C 6.651479 7.245795 1.368317 8.007173 8.520245 23 C 2.362515 2.386248 8.616982 1.386719 1.385420 24 C 7.910800 7.744771 1.475067 9.257789 9.115751 25 C 4.536826 4.157110 7.382831 5.134192 4.790096 26 C 9.125284 9.105073 2.508358 10.486786 10.472252 27 C 8.099205 7.514793 2.483855 9.394553 8.886428 28 C 10.321119 10.098923 3.779071 11.673836 11.477297 29 C 9.422609 8.685893 3.763292 10.699500 10.044729 30 C 10.453949 9.911495 4.266870 11.770130 11.283723 31 C 11.807882 11.136915 5.704714 13.108497 12.497643 32 H 2.766068 3.845777 4.315270 3.985718 4.810572 33 H 4.123074 4.470728 3.659207 5.449132 5.722302 34 H 2.940990 4.208919 4.680944 4.228920 5.208659 35 H 4.553981 3.776698 4.066108 5.570846 4.936524 36 H 3.383814 2.956334 5.333432 4.159075 3.801983 37 H 4.575287 4.588445 4.290050 5.532703 5.539399 38 H 3.965661 2.856853 4.912593 5.016500 4.171007 39 H 3.354536 1.083653 6.545439 3.872994 2.148802 40 H 2.153627 3.871991 8.656479 1.082656 3.413032 41 H 3.838858 2.167465 8.869015 3.400111 1.083191 42 H 3.330871 4.689380 7.096559 3.992088 5.199690 43 H 7.567128 8.280778 2.213377 8.914362 9.543709 44 H 5.412080 4.678101 8.122977 5.882268 5.194838 45 H 9.248520 9.496919 2.735845 10.613743 10.839291 46 H 7.330298 6.549726 2.671911 8.580410 7.909989 47 H 11.257229 11.132336 4.655731 12.619058 12.509567 48 H 9.762303 8.770027 4.633425 10.983183 10.093583 21 22 23 24 25 21 C 0.000000 22 C 6.835697 0.000000 23 C 4.755661 8.825632 0.000000 24 C 7.936884 2.537268 9.767879 0.000000 25 C 2.090786 7.697664 5.222089 8.163015 0.000000 26 C 9.015973 3.023452 11.071613 1.401226 9.322299 27 C 8.109619 3.767369 9.712726 1.400757 7.989525 28 C 10.094324 4.405517 12.173779 2.421838 10.198393 29 C 9.291472 4.948902 10.947148 2.421709 8.991977 30 C 10.218236 5.204505 12.117069 2.791946 10.047706 31 C 11.481801 6.618268 13.393739 4.229805 11.167982 32 H 4.770570 4.231482 4.838358 5.696735 5.926341 33 H 3.246588 3.813878 6.102238 4.694044 3.887524 34 H 2.643266 4.443119 5.187306 5.973651 4.134189 35 H 6.320514 4.866539 5.697943 4.855359 6.511107 36 H 5.983905 5.799165 4.303975 6.370471 6.461659 37 H 6.875498 4.680779 5.930723 5.327608 7.536765 38 H 3.770954 5.615401 5.062264 5.618196 3.252869 39 H 4.679055 7.214800 3.372736 7.352083 4.240932 40 H 4.580690 8.524221 2.162839 9.986779 5.832598 41 H 5.640423 9.387798 2.141173 9.779980 5.304371 42 H 1.081181 6.861558 4.876781 8.277446 3.151695 43 H 7.555126 1.079866 9.796317 2.942299 8.482666 44 H 3.134996 8.546418 5.757460 8.774421 1.080450 45 H 9.155598 2.727291 11.317169 2.161816 9.683286 46 H 7.468934 4.030702 8.801341 2.146215 7.234790 47 H 10.966206 5.069712 13.168711 3.406369 11.131694 48 H 9.625569 5.891341 11.098809 3.406505 9.102779 26 27 28 29 30 26 C 0.000000 27 C 2.416394 0.000000 28 C 1.385710 2.791301 0.000000 29 C 2.790465 1.386779 2.428147 0.000000 30 C 2.407533 2.408027 1.400186 1.399137 0.000000 31 C 3.721557 3.722664 2.455488 2.455457 1.437859 32 H 6.806663 6.149145 8.075903 7.527966 8.390227 33 H 5.789548 4.980098 6.890972 6.224602 7.077335 34 H 7.001704 6.445294 8.235449 7.767028 8.571967 35 H 6.179182 4.646766 7.117197 5.829565 6.966584 36 H 7.649907 6.336721 8.704772 7.570938 8.669498 37 H 6.463715 5.521586 7.554144 6.761353 7.682944 38 H 6.953691 5.267092 7.817074 6.356982 7.556757 39 H 8.742238 6.943049 9.628074 8.022131 9.307633 40 H 11.157695 10.230217 12.393181 11.562077 12.577717 41 H 11.161090 9.419942 12.092248 10.499024 11.790817 42 H 9.287694 8.610485 10.445725 9.847235 10.699197 43 H 2.916613 4.305684 4.248156 5.304241 5.279159 44 H 9.939841 8.457581 10.715004 9.351145 10.444966 45 H 1.084558 3.403862 2.134004 3.874896 3.386245 46 H 3.394070 1.083577 3.874792 2.149061 3.394960 47 H 2.149441 3.875376 1.084110 3.408706 2.156478 48 H 3.874641 2.150663 3.408598 1.084206 2.155027 31 32 33 34 35 31 C 0.000000 32 H 9.799043 0.000000 33 H 8.403734 3.329756 0.000000 34 H 9.951282 2.562525 1.782883 0.000000 35 H 8.214251 3.061713 4.266224 4.697916 0.000000 36 H 9.952631 2.504493 4.746273 4.521932 1.777643 37 H 8.994111 2.488780 4.909107 4.831941 1.774782 38 H 8.737712 4.038567 2.563656 3.505028 3.448805 39 H 10.464315 4.299427 4.512540 4.668818 3.445422 40 H 13.942616 4.520848 6.127637 4.695571 6.457156 41 H 12.940475 5.784838 6.576974 6.216132 5.488097 42 H 12.009511 4.677774 3.638404 2.535438 6.705174 43 H 6.621374 5.167923 4.628492 5.205002 5.929131 44 H 11.477187 6.866936 4.776796 5.185947 7.125835 45 H 4.587319 6.828761 5.989442 7.002517 6.638751 46 H 4.601596 5.586531 4.481448 5.947664 3.799938 47 H 2.673565 8.952512 7.783522 9.074271 8.134050 48 H 2.673019 8.063243 6.714258 8.309562 6.054464 36 37 38 39 40 36 H 0.000000 37 H 1.774274 0.000000 38 H 3.961703 4.800185 0.000000 39 H 3.090488 4.630246 2.394698 0.000000 40 H 4.979364 6.202126 5.991933 4.955584 0.000000 41 H 4.458615 6.228877 4.730705 2.502775 4.297062 42 H 6.203237 6.990584 4.581348 5.342067 4.207198 43 H 6.843897 5.658363 6.593072 8.269560 9.365365 44 H 7.148984 8.298401 3.770709 4.603694 6.609232 45 H 7.954363 6.669580 7.471495 9.246272 11.196838 46 H 5.514850 4.924751 4.350933 5.921481 9.467543 47 H 9.687504 8.462982 8.849758 10.687586 13.301376 48 H 7.822237 7.180101 6.453287 8.001064 11.902281 41 42 43 44 45 41 H 0.000000 42 H 6.122490 0.000000 43 H 10.430086 7.513029 0.000000 44 H 5.509765 4.167957 9.334437 0.000000 45 H 11.599957 9.305959 2.265688 10.379903 0.000000 46 H 8.397675 8.035820 4.774785 7.672022 4.294826 47 H 13.145584 11.271339 4.704330 11.658360 2.461801 48 H 10.443032 10.271074 6.324537 9.348240 4.959037 46 47 48 46 H 0.000000 47 H 4.958884 0.000000 48 H 2.485677 4.301025 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2894063 0.0617313 0.0598621 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3108.0337971686 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : TetraHydroFuran, Eps= 7.425700 Eps(inf)= 1.974025 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-44069.chk" B after Tr= -0.000432 -0.000133 0.000230 Rot= 1.000000 0.000003 0.000012 0.000009 Ang= 0.00 deg. ExpMin= 1.17D-01 ExpMax= 2.19D+04 ExpMxC= 3.30D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 1009 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 1009 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= 41158848. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 402. Iteration 1 A*A^-1 deviation from orthogonality is 2.33D-15 for 3346 1628. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 737. Iteration 1 A^-1*A deviation from orthogonality is 2.32D-15 for 1612 1407. EnCoef did 1 forward-backward iterations Error on total polarization charges = 0.00945 SCF Done: E(RM062X) = -1794.87981332 A.U. after 10 cycles NFock= 10 Conv=0.79D-08 -V/T= 2.0070 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000031112 0.000040481 0.000003992 2 9 -0.000000177 0.000006970 -0.000000873 3 9 -0.000003200 0.000005767 0.000001223 4 8 0.000011320 -0.000003023 0.000002339 5 7 0.000134497 0.000115461 0.000069381 6 7 -0.000009190 0.000034585 0.000011407 7 7 -0.000028068 -0.000020630 -0.000014108 8 7 0.000025750 0.000028948 0.000028147 9 7 0.020423630 0.005805822 -0.009578451 10 6 -0.000029895 0.000022570 -0.000014429 11 6 0.000013633 0.000026368 -0.000018490 12 6 -0.000099247 -0.000088754 0.000026054 13 6 -0.000000552 0.000023696 0.000008707 14 6 0.000019458 0.000023382 -0.000016234 15 6 -0.000004774 -0.000089046 0.000020263 16 6 0.000003279 -0.000015750 0.000001560 17 6 -0.000001081 0.000011559 0.000001920 18 6 0.000007617 -0.000067035 0.000017925 19 6 0.000004462 -0.000002687 0.000003276 20 6 -0.000005319 0.000016290 0.000003803 21 6 -0.000091452 -0.000097281 -0.000084729 22 6 0.000009551 0.000003815 -0.000019532 23 6 0.000004930 -0.000015540 -0.000002814 24 6 0.000052329 0.000017011 -0.000036924 25 6 -0.000012330 -0.000013366 -0.000006771 26 6 -0.000094038 -0.000014780 0.000000460 27 6 -0.000054742 -0.000053424 0.000056204 28 6 0.000008450 0.000069305 -0.000241349 29 6 0.000207985 0.000006866 0.000145634 30 6 -0.000511988 -0.000131869 0.000238468 31 6 -0.019985370 -0.005684411 0.009367353 32 1 -0.000011361 -0.000005125 -0.000012664 33 1 0.000000267 0.000007363 -0.000019748 34 1 0.000034005 0.000001834 0.000012543 35 1 -0.000001632 0.000002940 -0.000001758 36 1 -0.000003438 -0.000014628 0.000007801 37 1 0.000004387 0.000001355 -0.000004896 38 1 -0.000003375 -0.000000245 -0.000000960 39 1 0.000003636 -0.000015489 -0.000002224 40 1 -0.000004414 0.000004815 -0.000002118 41 1 0.000001146 -0.000005130 -0.000000907 42 1 0.000032798 0.000028180 0.000031972 43 1 -0.000001809 -0.000002058 -0.000003070 44 1 0.000001623 0.000003733 0.000008111 45 1 -0.000012846 0.000008712 0.000008838 46 1 -0.000009970 0.000012776 0.000009752 47 1 0.000006603 -0.000004101 -0.000000463 48 1 0.000000023 0.000013765 -0.000003623 ------------------------------------------------------------------- Cartesian Forces: Max 0.020423630 RMS 0.002716532 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.023292706 RMS 0.001445069 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 -- RFO/linear search Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 63 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 -1 0 ITU= 0 0 -1 0 0 -1 0 -1 -1 0 0 -1 0 -1 0 0 -1 -1 0 -1 ITU= 0 0 -1 -1 0 0 -1 0 -1 -1 0 0 -1 0 0 -1 -1 -1 0 -1 ITU= 0 0 -1 -1 0 -1 -1 0 0 0 0 0 -1 0 0 0 0 0 -1 1 ITU= 1 0 1 0 0 0 Use linear search instead of GDIIS. Skip linear search -- no minimum in search direction. Steepest descent instead of Quadratic search. Steepest descent step scaled to max of 0.05000. Iteration 1 RMS(Cart)= 0.00313398 RMS(Int)= 0.00000027 Iteration 2 RMS(Cart)= 0.00000050 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29791 -0.00001 0.00000 -0.00002 -0.00002 3.29789 R2 3.24209 0.00002 0.00000 0.00005 0.00005 3.24214 R3 2.55467 -0.00000 0.00000 -0.00000 -0.00000 2.55466 R4 2.53213 0.00000 0.00000 0.00000 0.00000 2.53213 R5 2.65865 0.00000 0.00000 0.00001 0.00001 2.65866 R6 1.83932 -0.00000 0.00000 -0.00000 -0.00000 1.83932 R7 2.54911 -0.00000 0.00000 -0.00000 -0.00000 2.54911 R8 2.74119 0.00000 0.00000 0.00001 0.00001 2.74120 R9 2.53552 0.00000 0.00000 0.00000 0.00000 2.53552 R10 2.44878 0.00001 0.00000 0.00003 0.00003 2.44881 R11 2.60880 0.00001 0.00000 0.00002 0.00002 2.60883 R12 2.49836 0.00000 0.00000 0.00000 0.00000 2.49836 R13 2.49887 0.00000 0.00000 0.00000 0.00000 2.49888 R14 2.56131 -0.00000 0.00000 -0.00000 -0.00000 2.56131 R15 2.17104 0.02329 0.00000 0.05000 0.05000 2.22104 R16 2.93974 0.00001 0.00000 0.00001 0.00001 2.93975 R17 2.92471 -0.00000 0.00000 -0.00000 -0.00000 2.92470 R18 2.89480 -0.00001 0.00000 -0.00002 -0.00002 2.89478 R19 2.89270 -0.00000 0.00000 -0.00000 -0.00000 2.89269 R20 2.84859 0.00000 0.00000 0.00001 0.00001 2.84860 R21 2.06945 0.00000 0.00000 0.00000 0.00000 2.06945 R22 2.06503 0.00000 0.00000 0.00000 0.00000 2.06503 R23 2.05970 -0.00000 0.00000 -0.00000 -0.00000 2.05970 R24 2.63334 0.00000 0.00000 0.00000 0.00000 2.63334 R25 2.63704 -0.00000 0.00000 -0.00000 -0.00000 2.63704 R26 2.06067 -0.00000 0.00000 -0.00000 -0.00000 2.06067 R27 2.06425 0.00000 0.00000 0.00000 0.00000 2.06425 R28 2.06363 0.00000 0.00000 0.00000 0.00000 2.06363 R29 2.61507 0.00000 0.00000 0.00000 0.00000 2.61507 R30 2.63055 0.00000 0.00000 0.00000 0.00000 2.63055 R31 2.04781 0.00000 0.00000 0.00000 0.00000 2.04781 R32 2.58574 -0.00001 0.00000 -0.00002 -0.00002 2.58573 R33 2.78747 0.00004 0.00000 0.00009 0.00009 2.78757 R34 2.62052 0.00000 0.00000 0.00000 0.00000 2.62052 R35 2.04592 0.00000 0.00000 0.00000 0.00000 2.04592 R36 2.61806 -0.00000 0.00000 -0.00000 -0.00000 2.61806 R37 2.04693 0.00000 0.00000 0.00000 0.00000 2.04693 R38 2.04314 -0.00000 0.00000 -0.00000 -0.00000 2.04314 R39 2.04065 -0.00000 0.00000 -0.00001 -0.00001 2.04065 R40 2.64793 -0.00007 0.00000 -0.00015 -0.00015 2.64778 R41 2.64705 -0.00007 0.00000 -0.00015 -0.00015 2.64690 R42 2.04175 0.00000 0.00000 0.00000 0.00000 2.04175 R43 2.61861 0.00009 0.00000 0.00019 0.00019 2.61880 R44 2.04952 0.00001 0.00000 0.00002 0.00002 2.04953 R45 2.62063 0.00009 0.00000 0.00019 0.00019 2.62082 R46 2.04766 0.00000 0.00000 0.00001 0.00001 2.04767 R47 2.64597 -0.00017 0.00000 -0.00037 -0.00037 2.64560 R48 2.04867 0.00001 0.00000 0.00001 0.00001 2.04868 R49 2.64399 -0.00018 0.00000 -0.00038 -0.00038 2.64361 R50 2.04885 0.00001 0.00000 0.00001 0.00001 2.04887 R51 2.71716 0.00050 0.00000 0.00107 0.00107 2.71823 A1 1.56070 -0.00000 0.00000 -0.00001 -0.00001 1.56069 A2 1.87653 0.00000 0.00000 0.00000 0.00000 1.87653 A3 2.09760 0.00001 0.00000 0.00001 0.00001 2.09762 A4 1.91312 -0.00000 0.00000 -0.00000 -0.00000 1.91312 A5 2.26421 -0.00001 0.00000 -0.00001 -0.00001 2.26420 A6 1.95077 0.00001 0.00000 0.00003 0.00003 1.95080 A7 1.79290 0.00000 0.00000 0.00000 0.00000 1.79290 A8 1.79178 -0.00000 0.00000 -0.00000 -0.00000 1.79178 A9 1.87150 -0.00001 0.00000 -0.00002 -0.00002 1.87148 A10 1.90158 -0.00001 0.00000 -0.00001 -0.00001 1.90157 A11 1.92966 0.00000 0.00000 0.00001 0.00001 1.92966 A12 1.92147 -0.00001 0.00000 -0.00001 -0.00001 1.92145 A13 1.91077 0.00001 0.00000 0.00001 0.00001 1.91078 A14 1.92807 0.00001 0.00000 0.00003 0.00003 1.92810 A15 1.94038 -0.00000 0.00000 -0.00001 -0.00001 1.94037 A16 1.94828 0.00000 0.00000 0.00001 0.00001 1.94829 A17 1.85792 0.00000 0.00000 0.00001 0.00001 1.85793 A18 1.92054 -0.00000 0.00000 -0.00000 -0.00000 1.92053 A19 1.91222 0.00000 0.00000 0.00001 0.00001 1.91223 A20 1.88237 -0.00001 0.00000 -0.00001 -0.00001 1.88236 A21 1.92766 0.00001 0.00000 0.00001 0.00001 1.92767 A22 1.89966 -0.00001 0.00000 -0.00003 -0.00003 1.89963 A23 1.87764 0.00001 0.00000 0.00003 0.00003 1.87766 A24 1.89393 -0.00003 0.00000 -0.00006 -0.00006 1.89387 A25 1.95262 0.00003 0.00000 0.00006 0.00006 1.95268 A26 1.91175 -0.00000 0.00000 -0.00001 -0.00001 1.91174 A27 2.13278 -0.00000 0.00000 -0.00001 -0.00001 2.13277 A28 2.11509 0.00000 0.00000 0.00000 0.00000 2.11510 A29 2.03531 0.00000 0.00000 0.00000 0.00000 2.03531 A30 1.91670 0.00000 0.00000 0.00000 0.00000 1.91670 A31 1.92916 0.00000 0.00000 0.00001 0.00001 1.92917 A32 1.91897 -0.00000 0.00000 -0.00000 -0.00000 1.91896 A33 1.90332 0.00000 0.00000 0.00001 0.00001 1.90333 A34 1.89924 -0.00000 0.00000 -0.00000 -0.00000 1.89923 A35 1.89602 -0.00001 0.00000 -0.00001 -0.00001 1.89601 A36 1.98863 -0.00000 0.00000 -0.00001 -0.00001 1.98862 A37 2.11412 -0.00000 0.00000 -0.00000 -0.00000 2.11412 A38 2.18043 0.00001 0.00000 0.00001 0.00001 2.18044 A39 2.07466 -0.00000 0.00000 -0.00000 -0.00000 2.07466 A40 2.04846 0.00000 0.00000 0.00001 0.00001 2.04846 A41 2.16003 -0.00000 0.00000 -0.00000 -0.00000 2.16003 A42 2.12735 -0.00000 0.00000 -0.00000 -0.00000 2.12735 A43 2.06261 -0.00000 0.00000 -0.00000 -0.00000 2.06261 A44 2.09318 0.00000 0.00000 0.00000 0.00000 2.09319 A45 2.00322 -0.00002 0.00000 -0.00004 -0.00004 2.00318 A46 2.07566 0.00001 0.00000 0.00003 0.00003 2.07568 A47 2.20430 0.00000 0.00000 0.00001 0.00001 2.20431 A48 2.04235 -0.00000 0.00000 -0.00000 -0.00000 2.04235 A49 2.11484 0.00000 0.00000 0.00001 0.00001 2.11485 A50 2.12599 -0.00000 0.00000 -0.00001 -0.00001 2.12598 A51 2.06722 -0.00000 0.00000 -0.00000 -0.00000 2.06722 A52 2.12493 0.00000 0.00000 0.00000 0.00000 2.12493 A53 2.09103 0.00000 0.00000 0.00000 0.00000 2.09104 A54 1.92543 0.00000 0.00000 0.00000 0.00000 1.92543 A55 2.13952 -0.00000 0.00000 -0.00001 -0.00001 2.13951 A56 2.21823 0.00000 0.00000 0.00001 0.00001 2.21823 A57 1.92143 0.00001 0.00000 0.00002 0.00002 1.92145 A58 2.10987 -0.00001 0.00000 -0.00001 -0.00001 2.10986 A59 2.25185 -0.00000 0.00000 -0.00001 -0.00001 2.25184 A60 2.06682 -0.00000 0.00000 -0.00000 -0.00000 2.06682 A61 2.08226 -0.00000 0.00000 -0.00000 -0.00000 2.08226 A62 2.13410 0.00000 0.00000 0.00000 0.00000 2.13411 A63 2.11850 0.00002 0.00000 0.00004 0.00004 2.11855 A64 2.08475 0.00003 0.00000 0.00007 0.00007 2.08482 A65 2.07993 -0.00005 0.00000 -0.00011 -0.00011 2.07982 A66 2.00136 -0.00000 0.00000 -0.00000 -0.00000 2.00136 A67 2.12467 0.00000 0.00000 0.00000 0.00000 2.12467 A68 2.15714 -0.00000 0.00000 -0.00000 -0.00000 2.15714 A69 2.10632 -0.00001 0.00000 -0.00001 -0.00001 2.10631 A70 2.09974 -0.00001 0.00000 -0.00002 -0.00002 2.09972 A71 2.07705 0.00002 0.00000 0.00003 0.00003 2.07708 A72 2.10538 -0.00001 0.00000 -0.00001 -0.00001 2.10537 A73 2.07629 -0.00001 0.00000 -0.00001 -0.00001 2.07627 A74 2.10151 0.00001 0.00000 0.00003 0.00003 2.10154 A75 2.08705 0.00005 0.00000 0.00011 0.00011 2.08716 A76 2.10301 -0.00002 0.00000 -0.00005 -0.00005 2.10295 A77 2.09311 -0.00003 0.00000 -0.00006 -0.00006 2.09306 A78 2.08773 0.00005 0.00000 0.00011 0.00011 2.08784 A79 2.10330 -0.00002 0.00000 -0.00005 -0.00005 2.10325 A80 2.09215 -0.00003 0.00000 -0.00006 -0.00006 2.09209 A81 2.09993 -0.00004 0.00000 -0.00009 -0.00009 2.09984 A82 2.09101 0.00002 0.00000 0.00004 0.00004 2.09106 A83 2.09224 0.00002 0.00000 0.00005 0.00005 2.09229 A84 3.14148 -0.00001 0.00000 -0.00001 -0.00001 3.14147 A85 3.14207 -0.00003 0.00000 -0.00006 -0.00006 3.14200 D1 0.00681 -0.00002 0.00000 -0.00004 -0.00004 0.00677 D2 -3.13765 0.00000 0.00000 0.00001 0.00001 -3.13764 D3 -0.00664 0.00002 0.00000 0.00004 0.00004 -0.00660 D4 3.12731 -0.00001 0.00000 -0.00001 -0.00001 3.12729 D5 -2.89375 0.00000 0.00000 0.00001 0.00001 -2.89375 D6 -0.81456 -0.00001 0.00000 -0.00003 -0.00003 -0.81459 D7 1.30746 0.00000 0.00000 0.00000 0.00000 1.30746 D8 3.03065 -0.00001 0.00000 -0.00002 -0.00002 3.03063 D9 0.01374 0.00002 0.00000 0.00004 0.00004 0.01377 D10 -1.02326 0.00005 0.00000 0.00011 0.00011 -1.02315 D11 1.05426 0.00001 0.00000 0.00003 0.00003 1.05429 D12 3.12429 0.00001 0.00000 0.00002 0.00002 3.12431 D13 1.96543 0.00002 0.00000 0.00004 0.00004 1.96547 D14 -2.24024 -0.00002 0.00000 -0.00004 -0.00004 -2.24028 D15 -0.17021 -0.00002 0.00000 -0.00005 -0.00005 -0.17025 D16 -0.01935 -0.00003 0.00000 -0.00007 -0.00007 -0.01941 D17 3.12715 0.00002 0.00000 0.00004 0.00004 3.12719 D18 -3.02071 -0.00000 0.00000 -0.00001 -0.00001 -3.02072 D19 0.12579 0.00005 0.00000 0.00010 0.00010 0.12589 D20 -0.00488 0.00002 0.00000 0.00003 0.00003 -0.00485 D21 3.13971 -0.00001 0.00000 -0.00002 -0.00002 3.13969 D22 -0.00046 -0.00000 0.00000 -0.00000 -0.00000 -0.00047 D23 -3.13657 0.00003 0.00000 0.00006 0.00006 -3.13651 D24 -0.00408 0.00000 0.00000 0.00001 0.00001 -0.00408 D25 3.13238 -0.00001 0.00000 -0.00003 -0.00003 3.13235 D26 0.01554 0.00003 0.00000 0.00007 0.00007 0.01561 D27 -3.13123 -0.00002 0.00000 -0.00005 -0.00005 -3.13128 D28 -0.00702 -0.00002 0.00000 -0.00004 -0.00004 -0.00706 D29 3.13981 -0.00001 0.00000 -0.00001 -0.00001 3.13980 D30 -0.92677 0.00001 0.00000 0.00003 0.00003 -0.92675 D31 1.22507 0.00001 0.00000 0.00003 0.00003 1.22509 D32 -3.00828 0.00001 0.00000 0.00002 0.00002 -3.00826 D33 -2.99312 0.00003 0.00000 0.00006 0.00006 -2.99305 D34 -0.84128 0.00003 0.00000 0.00006 0.00006 -0.84121 D35 1.20857 0.00002 0.00000 0.00005 0.00005 1.20862 D36 1.16729 0.00001 0.00000 0.00003 0.00003 1.16732 D37 -2.96405 0.00001 0.00000 0.00003 0.00003 -2.96402 D38 -0.91421 0.00001 0.00000 0.00002 0.00002 -0.91419 D39 1.29068 -0.00001 0.00000 -0.00003 -0.00003 1.29065 D40 -0.79031 0.00002 0.00000 0.00004 0.00004 -0.79027 D41 -2.90149 0.00002 0.00000 0.00005 0.00005 -2.90144 D42 -2.94475 -0.00003 0.00000 -0.00007 -0.00007 -2.94482 D43 1.25744 -0.00000 0.00000 -0.00000 -0.00000 1.25744 D44 -0.85373 0.00000 0.00000 0.00001 0.00001 -0.85373 D45 -0.83231 -0.00002 0.00000 -0.00005 -0.00005 -0.83235 D46 -2.91330 0.00001 0.00000 0.00002 0.00002 -2.91328 D47 1.25871 0.00001 0.00000 0.00003 0.00003 1.25874 D48 -3.04257 0.00001 0.00000 0.00001 0.00001 -3.04256 D49 0.10001 0.00001 0.00000 0.00003 0.00003 0.10004 D50 1.18253 0.00002 0.00000 0.00003 0.00003 1.18257 D51 -1.95807 0.00002 0.00000 0.00004 0.00004 -1.95802 D52 -0.93626 0.00001 0.00000 0.00002 0.00002 -0.93624 D53 2.20632 0.00002 0.00000 0.00003 0.00003 2.20636 D54 1.10787 -0.00000 0.00000 -0.00001 -0.00001 1.10786 D55 -0.99289 -0.00001 0.00000 -0.00002 -0.00002 -0.99291 D56 -3.08603 -0.00000 0.00000 -0.00001 -0.00001 -3.08604 D57 -1.05978 -0.00001 0.00000 -0.00001 -0.00001 -1.05979 D58 3.12265 -0.00001 0.00000 -0.00003 -0.00003 3.12262 D59 1.02951 -0.00001 0.00000 -0.00001 -0.00001 1.02949 D60 -3.12657 0.00000 0.00000 0.00000 0.00000 -3.12656 D61 1.05586 -0.00001 0.00000 -0.00001 -0.00001 1.05584 D62 -1.03728 -0.00000 0.00000 -0.00000 -0.00000 -1.03728 D63 1.85881 -0.00001 0.00000 -0.00002 -0.00002 1.85879 D64 -1.28598 0.00002 0.00000 0.00004 0.00004 -1.28594 D65 -2.26131 -0.00001 0.00000 -0.00002 -0.00002 -2.26133 D66 0.87708 0.00002 0.00000 0.00004 0.00004 0.87712 D67 -0.17624 -0.00001 0.00000 -0.00002 -0.00002 -0.17626 D68 2.96215 0.00002 0.00000 0.00004 0.00004 2.96219 D69 0.00759 0.00001 0.00000 0.00002 0.00002 0.00762 D70 3.14054 0.00000 0.00000 0.00000 0.00000 3.14054 D71 -3.13495 0.00001 0.00000 0.00001 0.00001 -3.13494 D72 -0.00200 -0.00000 0.00000 -0.00001 -0.00001 -0.00201 D73 3.14045 -0.00000 0.00000 -0.00001 -0.00001 3.14044 D74 0.00758 0.00001 0.00000 0.00001 0.00001 0.00760 D75 -0.00020 0.00000 0.00000 0.00000 0.00000 -0.00020 D76 -3.13307 0.00001 0.00000 0.00002 0.00002 -3.13305 D77 3.13576 -0.00000 0.00000 -0.00001 -0.00001 3.13575 D78 -0.00407 -0.00000 0.00000 -0.00000 -0.00000 -0.00407 D79 0.00269 0.00000 0.00000 0.00001 0.00001 0.00270 D80 -3.13713 0.00001 0.00000 0.00001 0.00001 -3.13712 D81 0.00154 0.00000 0.00000 0.00000 0.00000 0.00154 D82 -3.14001 0.00001 0.00000 0.00001 0.00001 -3.14000 D83 3.13426 -0.00001 0.00000 -0.00002 -0.00002 3.13424 D84 -0.00729 -0.00000 0.00000 -0.00001 -0.00001 -0.00730 D85 0.00554 -0.00001 0.00000 -0.00003 -0.00003 0.00551 D86 -3.12761 0.00001 0.00000 0.00003 0.00003 -3.12758 D87 3.14117 -0.00004 0.00000 -0.00010 -0.00010 3.14107 D88 0.00802 -0.00002 0.00000 -0.00004 -0.00004 0.00798 D89 -2.96505 -0.00001 0.00000 -0.00003 -0.00003 -2.96507 D90 0.17570 0.00001 0.00000 0.00002 0.00002 0.17571 D91 0.18273 0.00002 0.00000 0.00004 0.00004 0.18277 D92 -2.95971 0.00004 0.00000 0.00008 0.00008 -2.95963 D93 3.14089 0.00000 0.00000 0.00000 0.00000 3.14089 D94 -0.00122 -0.00000 0.00000 -0.00001 -0.00001 -0.00122 D95 -0.00248 -0.00000 0.00000 -0.00000 -0.00000 -0.00249 D96 3.13859 -0.00001 0.00000 -0.00001 -0.00001 3.13858 D97 3.14027 -0.00000 0.00000 -0.00001 -0.00001 3.14026 D98 -0.00081 0.00000 0.00000 0.00000 0.00000 -0.00081 D99 -0.00137 -0.00001 0.00000 -0.00002 -0.00002 -0.00139 D100 3.14075 -0.00000 0.00000 -0.00001 -0.00001 3.14074 D101 -3.13444 0.00001 0.00000 0.00003 0.00003 -3.13441 D102 0.02024 0.00001 0.00000 0.00002 0.00002 0.02026 D103 0.00800 -0.00000 0.00000 -0.00001 -0.00001 0.00799 D104 -3.12051 -0.00001 0.00000 -0.00002 -0.00002 -3.12053 D105 3.13647 -0.00003 0.00000 -0.00006 -0.00006 3.13641 D106 -0.00327 -0.00001 0.00000 -0.00001 -0.00001 -0.00328 D107 -0.00595 -0.00001 0.00000 -0.00002 -0.00002 -0.00597 D108 3.13749 0.00001 0.00000 0.00003 0.00003 3.13752 D109 -0.00462 0.00001 0.00000 0.00002 0.00002 -0.00460 D110 -3.13956 0.00000 0.00000 0.00000 0.00000 -3.13955 D111 3.12405 0.00002 0.00000 0.00004 0.00004 3.12409 D112 -0.01088 0.00001 0.00000 0.00002 0.00002 -0.01087 D113 0.00058 0.00001 0.00000 0.00003 0.00003 0.00061 D114 -3.13956 0.00001 0.00000 0.00003 0.00003 -3.13953 D115 3.14030 -0.00001 0.00000 -0.00002 -0.00002 3.14028 D116 0.00015 -0.00001 0.00000 -0.00002 -0.00002 0.00014 D117 -0.00086 -0.00001 0.00000 -0.00001 -0.00001 -0.00088 D118 -3.13911 -0.00001 0.00000 -0.00002 -0.00002 -3.13914 D119 3.13411 0.00000 0.00000 0.00001 0.00001 3.13412 D120 -0.00414 -0.00000 0.00000 -0.00000 -0.00000 -0.00414 D121 0.00287 -0.00001 0.00000 -0.00001 -0.00001 0.00286 D122 3.14112 0.00000 0.00000 0.00000 0.00000 3.14112 D123 -3.14016 -0.00001 0.00000 -0.00002 -0.00002 -3.14018 D124 -0.00191 -0.00000 0.00000 -0.00000 -0.00000 -0.00192 Item Value Threshold Converged? Maximum Force 0.023293 0.000002 NO RMS Force 0.001445 0.000001 NO Maximum Displacement 0.044175 0.000006 NO RMS Displacement 0.003134 0.000004 NO Predicted change in Energy=-7.357102D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.755625 -1.547325 2.614397 2 9 0 -3.557202 -0.927976 1.739308 3 9 0 -6.937410 -0.988526 -1.495513 4 8 0 -0.783828 0.310004 -1.219381 5 7 0 -2.206926 2.003320 0.788670 6 7 0 1.569019 -1.035836 0.240177 7 7 0 -1.995091 2.745430 -0.317682 8 7 0 -3.833115 3.464915 0.770802 9 7 0 8.712394 0.772776 -1.744437 10 6 0 -1.507132 -0.178447 -0.115922 11 6 0 -0.867111 -1.537105 0.289627 12 6 0 -1.390153 0.833254 1.049458 13 6 0 -2.976409 -0.397324 -0.489947 14 6 0 -0.779416 -2.486394 -0.908016 15 6 0 0.498219 -1.347974 0.899867 16 6 0 -3.935262 -0.766326 0.451484 17 6 0 -3.419559 -0.235562 -1.803249 18 6 0 2.668170 -0.929589 1.068698 19 6 0 -5.270194 -0.971223 0.149854 20 6 0 -4.750790 -0.431967 -2.159601 21 6 0 -3.311438 2.435334 1.416108 22 6 0 2.414170 -1.168958 2.391746 23 6 0 -5.651372 -0.796503 -1.171951 24 6 0 3.973186 -0.573122 0.480620 25 6 0 -2.994240 3.610550 -0.283783 26 6 0 5.156341 -0.654115 1.226804 27 6 0 4.034383 -0.145248 -0.851703 28 6 0 6.373559 -0.307517 0.662253 29 6 0 5.247483 0.201783 -1.427364 30 6 0 6.420493 0.122572 -0.669210 31 6 0 7.681732 0.480618 -1.260947 32 1 0 -1.519518 -1.971198 1.054602 33 1 0 -0.346014 1.143852 1.135761 34 1 0 -1.722054 0.404086 1.994783 35 1 0 -0.118429 -2.065086 -1.666104 36 1 0 -1.768062 -2.644372 -1.344894 37 1 0 -0.380261 -3.451762 -0.589805 38 1 0 -1.022527 1.246519 -1.334824 39 1 0 -2.693366 0.043315 -2.557686 40 1 0 -5.980937 -1.253564 0.916190 41 1 0 -5.092060 -0.307198 -3.180027 42 1 0 -3.682669 1.977920 2.322702 43 1 0 3.093102 -1.137658 3.230898 44 1 0 -3.114176 4.370244 -1.042632 45 1 0 5.132896 -1.001706 2.253895 46 1 0 3.117869 -0.087486 -1.426867 47 1 0 7.287353 -0.373164 1.241893 48 1 0 5.292327 0.534552 -2.458273 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.444080 0.000000 3 F 8.739932 4.679054 0.000000 4 O 4.529618 4.240052 6.295157 0.000000 5 N 4.971626 3.364439 6.045338 2.987440 0.000000 6 N 2.561279 5.342020 8.681832 3.078552 4.878019 7 N 5.881434 4.490580 6.305254 2.865574 1.348932 8 N 7.041159 4.506841 5.882684 4.817929 2.186566 9 N 9.364426 12.867480 15.750572 9.521979 11.276632 10 C 3.801123 2.864692 5.661045 1.406902 2.463353 11 C 2.835124 3.115959 6.351078 2.386599 3.818214 12 C 3.566588 2.876444 6.369288 2.406044 1.450580 13 C 4.988740 2.363999 4.129191 2.416567 2.826669 14 C 3.955451 4.141629 6.364720 2.813682 5.007400 15 C 1.745168 4.162632 7.820207 2.980562 4.308288 16 C 5.224230 1.351870 3.585117 3.725830 3.282039 17 C 6.218398 3.612214 3.610670 2.754200 3.633334 18 C 2.535471 6.261388 9.942124 4.322984 5.696221 19 C 6.535775 2.337216 2.342465 4.862491 4.317360 20 C 7.372631 4.107575 2.352037 4.143829 4.592839 21 C 5.817084 3.387729 5.774775 4.225120 1.341738 22 C 1.715665 6.011741 10.128939 5.045271 5.829900 23 C 7.479958 3.588629 1.339948 4.991952 4.852551 24 C 3.981806 7.643099 11.095890 5.128265 6.702741 25 C 7.004613 5.000804 6.178056 4.081037 2.086434 26 C 4.699952 8.732898 12.400874 6.496073 7.840384 27 C 4.972918 8.059662 11.022969 4.853617 6.801551 28 C 6.075292 10.008249 13.501913 7.426310 8.887107 29 C 6.290628 9.424789 12.243084 6.035867 7.982767 30 C 6.757319 10.317898 13.429479 7.227729 8.949580 31 C 8.191569 11.717478 14.694650 8.467381 10.212987 32 H 2.790861 2.389413 6.068137 3.303955 4.042282 33 H 3.262270 3.868910 7.410610 2.536469 2.078978 34 H 3.214160 2.281978 6.428178 3.349622 2.060911 35 H 4.399402 4.971420 6.905548 2.506665 5.190344 36 H 4.821670 3.957189 5.430163 3.116538 5.132810 37 H 3.896669 4.678378 7.062864 3.835377 5.915642 38 H 5.154002 4.539085 6.325116 0.973326 2.546523 39 H 6.416861 4.489296 4.494977 2.347023 3.908496 40 H 6.953522 2.580314 2.607949 5.832268 4.986654 41 H 8.325184 5.190473 2.589809 4.773461 5.423380 42 H 5.675464 2.966533 5.828543 4.871506 2.128783 43 H 2.451877 6.818750 11.089291 6.077112 6.627255 44 H 7.960329 6.000550 6.598382 4.684796 3.127155 45 H 4.425851 8.705632 12.639245 6.985116 8.065361 46 H 4.903381 7.435568 10.095803 3.927378 6.134617 47 H 6.776864 10.870125 14.498826 8.465728 9.797674 48 H 7.116731 9.903174 12.361762 6.205235 8.302934 6 7 8 9 10 6 N 0.000000 7 N 5.226094 0.000000 8 N 7.051338 2.254061 0.000000 9 N 7.631355 10.980766 13.075314 0.000000 10 C 3.213196 2.971173 4.412546 10.392093 0.000000 11 C 2.487659 4.470041 5.835145 10.061804 1.555651 12 C 3.592371 2.427228 3.601576 10.481935 1.547687 13 C 4.647762 3.296902 4.152147 11.814017 1.531854 14 C 2.989584 5.403548 6.896491 10.070563 2.546292 15 C 1.295853 4.945197 6.476188 8.886090 2.533979 16 C 5.514925 4.085133 4.244502 12.928810 2.561907 17 C 5.449949 3.622475 4.526621 12.173927 2.551022 18 C 1.380532 6.097033 7.852841 6.880728 4.404621 19 C 6.840114 4.975781 4.704263 14.217687 3.854837 20 C 6.787016 4.591557 4.961359 13.523354 3.842163 21 C 6.103335 2.198854 1.322348 12.542954 3.526257 22 C 2.315438 6.488838 7.945364 7.781129 4.758794 23 C 7.361076 5.161730 5.023946 14.460573 4.321101 24 C 2.460068 6.875347 8.793650 5.405776 5.526800 25 C 6.533511 1.322074 1.355386 12.133909 4.073839 26 C 3.740057 8.067548 9.898721 4.848691 6.814033 27 C 2.839606 6.707887 8.807004 4.850107 5.590247 28 C 4.877725 8.961867 10.882060 3.525527 7.920070 29 C 4.224156 7.756057 9.896324 3.525929 6.891247 30 C 5.070078 8.821848 10.880321 2.613750 7.952608 31 C 6.474431 9.982986 12.067549 1.175323 9.283354 32 H 3.328251 4.935171 5.914778 10.957009 2.141083 33 H 3.036521 2.719743 4.204807 9.512518 2.159486 34 H 3.997897 3.302110 3.914508 11.090330 2.200139 35 H 2.746042 5.336775 7.093541 9.275938 2.809087 36 H 4.029386 5.491509 6.787047 11.030707 2.767534 37 H 3.213295 6.409907 7.849450 10.092387 3.494137 38 H 3.795508 2.056014 4.153836 9.755045 1.936773 39 H 5.211576 3.578635 4.907668 11.457960 2.723700 40 H 7.583287 5.779391 5.186359 15.069140 4.715513 41 H 7.523210 5.206032 5.605607 13.920856 4.717736 42 H 6.403113 3.226240 2.154572 13.100824 3.915325 43 H 3.358215 7.318504 8.672268 7.744686 5.769180 44 H 7.266610 2.101886 2.150590 12.381522 4.912431 45 H 4.093585 8.453533 10.126184 5.652279 7.098151 46 H 2.465226 5.949627 8.109592 5.669181 4.808065 47 H 5.843108 9.915728 11.773597 3.501726 8.900816 48 H 4.859092 7.910535 10.113736 3.501881 7.226868 11 12 13 14 15 11 C 0.000000 12 C 2.543525 0.000000 13 C 2.521105 2.529881 0.000000 14 C 1.530748 3.901892 3.060354 0.000000 15 C 1.507412 2.888959 3.861134 2.489335 0.000000 16 C 3.167625 3.064933 1.393504 3.842686 4.493898 17 C 3.548117 3.660436 1.395461 3.583021 4.888075 18 C 3.670728 4.424700 5.879962 4.268125 2.216357 19 C 4.441497 4.372659 2.449521 4.856122 5.829155 20 C 4.722607 4.815883 2.436673 4.643161 6.144226 21 C 4.798329 2.528325 3.430633 6.003007 5.393831 22 C 3.914236 4.503717 6.160999 4.777348 2.434875 23 C 5.057060 5.074323 2.789248 5.163463 6.512605 24 C 4.939051 5.573767 7.019243 5.308120 3.584907 25 C 5.599270 3.473326 4.013212 6.516734 6.179421 26 C 6.159542 6.715676 8.315936 6.568708 4.720851 27 C 5.221546 5.830734 7.024643 5.353204 4.125409 28 C 7.353778 7.856622 9.421121 7.640570 5.971485 29 C 6.584836 7.112778 8.298800 6.619632 5.511194 30 C 7.535455 8.029015 9.412980 7.661751 6.300622 31 C 8.919541 9.368106 10.721995 8.973224 7.721122 32 H 1.095106 2.807440 2.642961 2.159872 2.117455 33 H 2.859198 1.092769 3.455014 4.188501 2.641509 34 H 2.721527 1.089946 2.896471 4.203532 3.032849 35 H 2.159670 4.170364 3.511812 1.090460 2.734724 36 H 2.170119 4.239059 2.690774 1.092356 3.443201 37 H 2.162483 4.697704 4.009931 1.092025 2.723375 38 H 3.226695 2.447598 2.689552 3.765090 3.746719 39 H 3.733648 3.915846 2.133031 3.575478 4.906788 40 H 5.159863 5.044588 3.426012 5.648311 6.479865 41 H 5.603693 5.735267 3.423542 5.339460 6.998569 42 H 4.941271 2.861301 3.748544 6.228685 5.528639 43 H 4.949133 5.361226 7.157635 5.826327 3.494475 44 H 6.459179 4.456388 4.801474 7.244495 7.037096 45 H 6.336015 6.882435 8.582235 6.867125 4.840818 46 H 4.574694 5.225152 6.173657 4.605735 3.723586 47 H 8.291975 8.763080 10.408873 8.611655 6.867283 48 H 7.055594 7.553075 8.550713 6.956686 6.148535 16 17 18 19 20 16 C 0.000000 17 C 2.373074 0.000000 18 C 6.634224 6.766846 0.000000 19 C 1.383837 2.789383 7.991472 0.000000 20 C 2.755838 1.392027 8.106202 2.427788 0.000000 21 C 3.401512 4.184451 6.870161 4.128529 4.804045 22 C 6.651468 7.245799 1.368309 8.007161 8.520245 23 C 2.362516 2.386249 8.617018 1.386719 1.385419 24 C 7.910862 7.744849 1.475117 9.257859 9.115835 25 C 4.536869 4.157192 7.382747 5.134262 4.790209 26 C 9.125293 9.105080 2.508362 10.486802 10.472266 27 C 8.099338 7.514975 2.483881 9.394706 8.886623 28 C 10.321179 10.098963 3.779164 11.673905 11.477348 29 C 9.422851 8.686207 3.763401 10.699771 10.045063 30 C 10.454079 9.911656 4.267001 11.770277 11.283898 31 C 11.808550 11.137579 5.705412 13.109179 12.498320 32 H 2.766097 3.845764 4.315308 3.985736 4.810556 33 H 4.123071 4.470709 3.659093 5.449137 5.722296 34 H 2.941076 4.209004 4.680854 4.229011 5.208755 35 H 4.554029 3.776696 4.066157 5.570900 4.936536 36 H 3.383902 2.956332 5.333485 4.159162 3.801993 37 H 4.575356 4.588434 4.290096 5.532776 5.539399 38 H 3.965661 2.856877 4.912597 5.016505 4.171033 39 H 3.354538 1.083653 6.545477 3.872996 2.148805 40 H 2.153634 3.871994 8.656516 1.082656 3.413030 41 H 3.838860 2.167466 8.869059 3.400113 1.083191 42 H 3.331088 4.689584 7.096428 3.992362 5.199950 43 H 7.567096 8.280771 2.213361 8.914328 9.543695 44 H 5.412108 4.678167 8.122898 5.882321 5.194936 45 H 9.248545 9.496940 2.735830 10.613773 10.839317 46 H 7.330463 6.549928 2.671931 8.580597 7.910207 47 H 11.257283 11.132375 4.655798 12.619120 12.509617 48 H 9.762550 8.770353 4.633512 10.983466 10.093938 21 22 23 24 25 21 C 0.000000 22 C 6.835596 0.000000 23 C 4.755850 8.825623 0.000000 24 C 7.936731 2.537312 9.767958 0.000000 25 C 2.090784 7.697600 5.222194 8.162870 0.000000 26 C 9.015754 3.023517 11.071629 1.401145 9.322082 27 C 8.109467 3.767364 9.712906 1.400680 7.989373 28 C 10.094092 4.405677 12.173840 2.421844 10.198132 29 C 9.291352 4.948959 10.947459 2.421717 8.991856 30 C 10.218019 5.204626 12.117235 2.792026 10.047474 31 C 11.482043 6.618948 13.394425 4.230453 11.168155 32 H 4.770659 4.231483 4.838353 5.696830 5.926381 33 H 3.246576 3.813818 6.102240 4.693900 3.887519 34 H 2.643288 4.443017 5.187403 5.973557 4.134214 35 H 6.320532 4.866544 5.697978 4.855481 6.511063 36 H 5.984025 5.799172 4.304025 6.370597 6.461696 37 H 6.875564 4.680778 5.930759 5.327746 7.536762 38 H 3.770945 5.615402 5.062279 5.618192 3.252842 39 H 4.679189 7.214804 3.372737 7.352157 4.241028 40 H 4.580842 8.524215 2.162834 9.986856 5.832658 41 H 5.640616 9.387800 2.141173 9.780069 5.304510 42 H 1.081181 6.861418 4.877070 8.277270 3.151695 43 H 7.554989 1.079863 9.796290 2.942325 8.482581 44 H 3.134995 8.546363 5.757549 8.774273 1.080450 45 H 9.155430 2.727351 11.317197 2.161739 9.683132 46 H 7.468810 4.030705 8.801550 2.146140 7.234638 47 H 10.965964 5.069848 13.168768 3.406350 11.131433 48 H 9.625413 5.891385 11.099139 3.406489 9.102602 26 27 28 29 30 26 C 0.000000 27 C 2.416180 0.000000 28 C 1.385809 2.791082 0.000000 29 C 2.790247 1.386878 2.427743 0.000000 30 C 2.407528 2.408019 1.399990 1.398937 0.000000 31 C 3.722112 3.723217 2.455844 2.455811 1.438427 32 H 6.806722 6.149301 8.076042 7.528234 8.390422 33 H 5.789377 4.979926 6.890816 6.224494 7.077186 34 H 7.001565 6.445216 8.235349 7.767012 8.571884 35 H 6.179236 4.647028 7.117318 5.829983 6.966861 36 H 7.649975 6.336973 8.704915 7.571346 8.669773 37 H 6.463812 5.521839 7.554338 6.761760 7.683256 38 H 6.953615 5.267139 7.816997 6.357127 7.556775 39 H 8.742235 6.943237 9.628095 8.022458 9.307795 40 H 11.157724 10.230368 12.393267 11.562340 12.577866 41 H 11.161105 9.420153 12.092293 10.499383 11.791005 42 H 9.287449 8.610318 10.445479 9.847095 10.698960 43 H 2.916704 4.305637 4.248349 5.304231 5.279257 44 H 9.939617 8.457424 10.714719 9.351013 10.444715 45 H 1.084566 3.403672 2.134120 3.874685 3.386215 46 H 3.393878 1.083581 3.874578 2.149170 3.394922 47 H 2.149505 3.875165 1.084117 3.408308 2.156273 48 H 3.874431 2.150726 3.408200 1.084214 2.154816 31 32 33 34 35 31 C 0.000000 32 H 9.799805 0.000000 33 H 8.404094 3.329750 0.000000 34 H 9.951725 2.562604 1.782879 0.000000 35 H 8.215063 3.061717 4.266090 4.697927 0.000000 36 H 9.953453 2.504500 4.746210 4.522020 1.777650 37 H 8.994986 2.488784 4.909013 4.831984 1.774781 38 H 8.738203 4.038572 2.563592 3.505041 3.448748 39 H 10.464961 4.299396 4.512515 4.668894 3.445370 40 H 13.943308 4.520887 6.127656 4.695663 6.457230 41 H 12.941147 5.784811 6.576969 6.216231 5.488091 42 H 12.009748 4.677909 3.638374 2.535447 6.705243 43 H 6.622009 5.167912 4.628434 5.204871 5.929139 44 H 11.477303 6.866966 4.776790 5.185971 7.125777 45 H 4.587805 6.828823 5.989332 7.002409 6.638793 46 H 4.602077 5.586719 4.481266 5.947621 3.800232 47 H 2.673702 8.952640 7.783373 9.074160 8.134165 48 H 2.673154 8.063517 6.714106 8.309529 6.054910 36 37 38 39 40 36 H 0.000000 37 H 1.774269 0.000000 38 H 3.961686 4.800146 0.000000 39 H 3.090423 4.630181 2.394742 0.000000 40 H 4.979474 6.202231 5.991937 4.955586 0.000000 41 H 4.458594 6.228851 4.730741 2.502779 4.297058 42 H 6.203432 6.990711 4.581354 5.342247 4.207470 43 H 6.843901 5.658365 6.593066 8.269559 9.365335 44 H 7.149002 8.298381 3.770681 4.603780 6.609276 45 H 7.954424 6.669655 7.471455 9.246283 11.196882 46 H 5.515135 4.925032 4.350968 5.921682 9.467731 47 H 9.687641 8.463166 8.849686 10.687609 13.301455 48 H 7.822677 7.180539 6.453403 8.001406 11.902556 41 42 43 44 45 41 H 0.000000 42 H 6.122759 0.000000 43 H 10.430077 7.512837 0.000000 44 H 5.509896 4.167958 9.334363 0.000000 45 H 11.599982 9.305755 2.265784 10.379746 0.000000 46 H 8.397904 8.035701 4.774752 7.671857 4.294664 47 H 13.145630 11.271074 4.704501 11.658078 2.461889 48 H 10.443418 10.270910 6.324519 9.348041 4.958834 46 47 48 46 H 0.000000 47 H 4.958678 0.000000 48 H 2.485759 4.300616 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2892535 0.0616858 0.0598152 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3107.1607543785 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : TetraHydroFuran, Eps= 7.425700 Eps(inf)= 1.974025 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-44069.chk" B after Tr= 0.000423 0.000157 -0.000213 Rot= 1.000000 -0.000010 -0.000011 -0.000011 Ang= -0.00 deg. ExpMin= 1.17D-01 ExpMax= 2.19D+04 ExpMxC= 3.30D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 1009 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 1009 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 41136627. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 492. Iteration 1 A*A^-1 deviation from orthogonality is 4.62D-15 for 2301 2040. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 1298. Iteration 1 A^-1*A deviation from orthogonality is 4.44D-15 for 3672 241. Error on total polarization charges = 0.00946 SCF Done: E(RM062X) = -1794.87932370 A.U. after 10 cycles NFock= 10 Conv=0.84D-08 -V/T= 2.0070 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000028380 0.000049307 0.000011323 2 9 0.000002021 0.000005672 -0.000000323 3 9 0.000001603 0.000006047 0.000002324 4 8 0.000012135 -0.000007584 0.000006326 5 7 0.000126843 0.000104653 0.000068922 6 7 -0.000003818 0.000042272 -0.000005545 7 7 -0.000024363 -0.000019877 -0.000016076 8 7 0.000023318 0.000020165 0.000026345 9 7 -0.036003826 -0.010189311 0.016896613 10 6 -0.000023843 0.000025953 -0.000015001 11 6 0.000008173 0.000024901 -0.000019246 12 6 -0.000092815 -0.000077635 0.000018662 13 6 -0.000002468 0.000020476 0.000011316 14 6 0.000023266 0.000017580 -0.000015475 15 6 0.000026387 -0.000073525 -0.000012986 16 6 0.000000832 -0.000012979 0.000000891 17 6 -0.000000831 0.000009605 -0.000000106 18 6 0.000026869 -0.000055043 -0.000047738 19 6 0.000004832 -0.000002756 0.000003064 20 6 -0.000003341 0.000016281 0.000003339 21 6 -0.000087771 -0.000088348 -0.000076664 22 6 -0.000008397 -0.000006960 0.000024911 23 6 0.000000742 -0.000015226 -0.000003160 24 6 -0.000104179 -0.000023077 0.000038458 25 6 -0.000008642 -0.000011223 -0.000005023 26 6 0.000168168 0.000025472 -0.000005881 27 6 0.000106463 0.000024149 -0.000125565 28 6 -0.000011416 -0.000143131 0.000417236 29 6 -0.000376977 0.000047055 -0.000239787 30 6 0.000899310 0.000263617 -0.000413294 31 6 0.035230327 0.009969525 -0.016538574 32 1 -0.000010924 -0.000005165 -0.000013120 33 1 0.000000667 0.000009123 -0.000016909 34 1 0.000029054 0.000001100 0.000011889 35 1 -0.000002547 0.000003534 -0.000002771 36 1 -0.000001819 -0.000011768 0.000009874 37 1 0.000004073 0.000001386 -0.000005538 38 1 -0.000004709 0.000002484 -0.000001571 39 1 0.000002868 -0.000014436 -0.000002420 40 1 -0.000003555 0.000004643 -0.000001496 41 1 0.000001324 -0.000004674 -0.000000634 42 1 0.000030558 0.000027516 0.000030995 43 1 0.000000326 -0.000003917 0.000004548 44 1 0.000001532 0.000003180 0.000007693 45 1 0.000017219 0.000017689 -0.000007960 46 1 0.000011142 0.000018866 -0.000006568 47 1 -0.000008883 -0.000004005 -0.000008293 48 1 -0.000003310 0.000008390 0.000012990 ------------------------------------------------------------------- Cartesian Forces: Max 0.036003826 RMS 0.004788079 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.041056581 RMS 0.002547076 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 -- RFO/linear search Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 63 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 -1 ITU= 0 0 0 -1 0 0 -1 0 -1 -1 0 0 -1 0 -1 0 0 -1 -1 0 ITU= -1 0 0 -1 -1 0 0 -1 0 -1 -1 0 0 -1 0 0 -1 -1 -1 0 ITU= -1 0 0 -1 -1 0 -1 -1 0 0 0 0 0 -1 0 0 0 0 0 -1 ITU= 1 1 0 1 0 0 0 Use linear search instead of GDIIS. Skip linear search -- no minimum in search direction. Steepest descent instead of Quadratic search. Steepest descent step scaled to max of 0.05000. Iteration 1 RMS(Cart)= 0.00314430 RMS(Int)= 0.00000024 Iteration 2 RMS(Cart)= 0.00000042 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29789 0.00002 0.00000 0.00003 0.00003 3.29792 R2 3.24214 -0.00004 0.00000 -0.00005 -0.00005 3.24209 R3 2.55466 -0.00000 0.00000 -0.00000 -0.00000 2.55466 R4 2.53213 -0.00000 0.00000 -0.00000 -0.00000 2.53213 R5 2.65866 -0.00000 0.00000 -0.00000 -0.00000 2.65866 R6 1.83932 0.00000 0.00000 0.00000 0.00000 1.83932 R7 2.54911 0.00000 0.00000 0.00000 0.00000 2.54911 R8 2.74120 -0.00000 0.00000 -0.00000 -0.00000 2.74120 R9 2.53552 0.00000 0.00000 0.00000 0.00000 2.53552 R10 2.44881 -0.00002 0.00000 -0.00003 -0.00003 2.44878 R11 2.60883 -0.00002 0.00000 -0.00002 -0.00002 2.60880 R12 2.49836 -0.00000 0.00000 -0.00000 -0.00000 2.49836 R13 2.49888 -0.00000 0.00000 -0.00000 -0.00000 2.49887 R14 2.56131 0.00000 0.00000 0.00000 0.00000 2.56131 R15 2.22104 -0.04106 0.00000 -0.05000 -0.05000 2.17104 R16 2.93975 0.00000 0.00000 0.00001 0.00001 2.93976 R17 2.92470 0.00000 0.00000 0.00000 0.00000 2.92470 R18 2.89478 -0.00001 0.00000 -0.00001 -0.00001 2.89477 R19 2.89269 -0.00000 0.00000 -0.00000 -0.00000 2.89269 R20 2.84860 -0.00000 0.00000 -0.00001 -0.00001 2.84859 R21 2.06945 0.00000 0.00000 0.00000 0.00000 2.06945 R22 2.06503 0.00000 0.00000 0.00000 0.00000 2.06504 R23 2.05970 -0.00000 0.00000 -0.00000 -0.00000 2.05970 R24 2.63334 -0.00000 0.00000 -0.00000 -0.00000 2.63334 R25 2.63704 -0.00000 0.00000 -0.00000 -0.00000 2.63704 R26 2.06067 -0.00000 0.00000 -0.00000 -0.00000 2.06067 R27 2.06425 -0.00000 0.00000 -0.00000 -0.00000 2.06425 R28 2.06363 0.00000 0.00000 0.00000 0.00000 2.06363 R29 2.61507 -0.00000 0.00000 -0.00000 -0.00000 2.61507 R30 2.63055 -0.00000 0.00000 -0.00000 -0.00000 2.63055 R31 2.04781 0.00000 0.00000 0.00000 0.00000 2.04781 R32 2.58573 0.00001 0.00000 0.00002 0.00002 2.58574 R33 2.78757 -0.00008 0.00000 -0.00010 -0.00010 2.78747 R34 2.62052 0.00000 0.00000 0.00000 0.00000 2.62052 R35 2.04592 -0.00000 0.00000 -0.00000 -0.00000 2.04592 R36 2.61806 0.00000 0.00000 0.00000 0.00000 2.61806 R37 2.04693 -0.00000 0.00000 -0.00000 -0.00000 2.04693 R38 2.04314 0.00000 0.00000 0.00000 0.00000 2.04314 R39 2.04065 0.00000 0.00000 0.00001 0.00001 2.04065 R40 2.64778 0.00013 0.00000 0.00015 0.00015 2.64793 R41 2.64690 0.00012 0.00000 0.00015 0.00015 2.64705 R42 2.04175 -0.00000 0.00000 -0.00000 -0.00000 2.04175 R43 2.61880 -0.00016 0.00000 -0.00019 -0.00019 2.61861 R44 2.04953 -0.00001 0.00000 -0.00001 -0.00001 2.04952 R45 2.62082 -0.00015 0.00000 -0.00019 -0.00019 2.62063 R46 2.04767 -0.00001 0.00000 -0.00001 -0.00001 2.04766 R47 2.64560 0.00030 0.00000 0.00037 0.00037 2.64597 R48 2.04868 -0.00001 0.00000 -0.00001 -0.00001 2.04867 R49 2.64361 0.00031 0.00000 0.00038 0.00038 2.64399 R50 2.04887 -0.00001 0.00000 -0.00001 -0.00001 2.04885 R51 2.71823 -0.00088 0.00000 -0.00107 -0.00107 2.71716 A1 1.56069 0.00001 0.00000 0.00001 0.00001 1.56070 A2 1.87653 -0.00000 0.00000 -0.00000 -0.00000 1.87653 A3 2.09762 0.00000 0.00000 0.00000 0.00000 2.09762 A4 1.91312 0.00000 0.00000 0.00000 0.00000 1.91312 A5 2.26420 -0.00000 0.00000 -0.00000 -0.00000 2.26419 A6 1.95080 -0.00002 0.00000 -0.00003 -0.00003 1.95077 A7 1.79290 -0.00000 0.00000 -0.00000 -0.00000 1.79290 A8 1.79178 0.00000 0.00000 0.00000 0.00000 1.79178 A9 1.87148 -0.00001 0.00000 -0.00002 -0.00002 1.87146 A10 1.90157 -0.00001 0.00000 -0.00001 -0.00001 1.90156 A11 1.92966 0.00001 0.00000 0.00001 0.00001 1.92967 A12 1.92145 -0.00000 0.00000 -0.00000 -0.00000 1.92145 A13 1.91078 0.00000 0.00000 0.00000 0.00000 1.91078 A14 1.92810 0.00001 0.00000 0.00001 0.00001 1.92811 A15 1.94037 0.00000 0.00000 0.00000 0.00000 1.94038 A16 1.94829 0.00000 0.00000 0.00000 0.00000 1.94830 A17 1.85793 0.00000 0.00000 0.00000 0.00000 1.85793 A18 1.92053 -0.00000 0.00000 -0.00000 -0.00000 1.92053 A19 1.91223 0.00000 0.00000 0.00000 0.00000 1.91223 A20 1.88236 -0.00000 0.00000 -0.00001 -0.00001 1.88235 A21 1.92767 0.00000 0.00000 0.00000 0.00000 1.92767 A22 1.89963 -0.00001 0.00000 -0.00002 -0.00002 1.89962 A23 1.87766 0.00001 0.00000 0.00001 0.00001 1.87768 A24 1.89387 -0.00002 0.00000 -0.00003 -0.00003 1.89385 A25 1.95268 0.00002 0.00000 0.00003 0.00003 1.95271 A26 1.91174 -0.00000 0.00000 -0.00000 -0.00000 1.91174 A27 2.13277 -0.00001 0.00000 -0.00001 -0.00001 2.13277 A28 2.11510 0.00000 0.00000 0.00000 0.00000 2.11510 A29 2.03531 0.00000 0.00000 0.00000 0.00000 2.03532 A30 1.91670 0.00000 0.00000 0.00000 0.00000 1.91670 A31 1.92917 -0.00000 0.00000 -0.00000 -0.00000 1.92916 A32 1.91896 0.00000 0.00000 0.00000 0.00000 1.91896 A33 1.90333 0.00001 0.00000 0.00001 0.00001 1.90334 A34 1.89923 -0.00000 0.00000 -0.00000 -0.00000 1.89923 A35 1.89601 -0.00000 0.00000 -0.00000 -0.00000 1.89600 A36 1.98862 0.00001 0.00000 0.00001 0.00001 1.98863 A37 2.11412 -0.00000 0.00000 -0.00000 -0.00000 2.11411 A38 2.18044 -0.00000 0.00000 -0.00001 -0.00001 2.18044 A39 2.07466 -0.00000 0.00000 -0.00000 -0.00000 2.07466 A40 2.04846 0.00001 0.00000 0.00001 0.00001 2.04847 A41 2.16003 -0.00000 0.00000 -0.00000 -0.00000 2.16003 A42 2.12735 -0.00000 0.00000 -0.00000 -0.00000 2.12735 A43 2.06261 0.00000 0.00000 0.00000 0.00000 2.06262 A44 2.09319 0.00000 0.00000 0.00000 0.00000 2.09319 A45 2.00318 0.00003 0.00000 0.00004 0.00004 2.00322 A46 2.07568 -0.00002 0.00000 -0.00002 -0.00002 2.07566 A47 2.20431 -0.00001 0.00000 -0.00001 -0.00001 2.20429 A48 2.04235 -0.00000 0.00000 -0.00000 -0.00000 2.04235 A49 2.11485 0.00000 0.00000 0.00001 0.00001 2.11486 A50 2.12598 -0.00000 0.00000 -0.00000 -0.00000 2.12598 A51 2.06722 -0.00000 0.00000 -0.00000 -0.00000 2.06722 A52 2.12493 -0.00000 0.00000 -0.00000 -0.00000 2.12493 A53 2.09104 0.00000 0.00000 0.00000 0.00000 2.09104 A54 1.92543 -0.00000 0.00000 -0.00000 -0.00000 1.92543 A55 2.13951 -0.00000 0.00000 -0.00000 -0.00000 2.13951 A56 2.21823 0.00000 0.00000 0.00000 0.00000 2.21824 A57 1.92145 -0.00002 0.00000 -0.00002 -0.00002 1.92143 A58 2.10986 0.00001 0.00000 0.00001 0.00001 2.10987 A59 2.25184 0.00001 0.00000 0.00002 0.00002 2.25186 A60 2.06682 -0.00000 0.00000 -0.00000 -0.00000 2.06682 A61 2.08226 -0.00000 0.00000 -0.00000 -0.00000 2.08226 A62 2.13411 0.00000 0.00000 0.00000 0.00000 2.13411 A63 2.11855 -0.00004 0.00000 -0.00004 -0.00004 2.11850 A64 2.08482 -0.00006 0.00000 -0.00007 -0.00007 2.08475 A65 2.07982 0.00009 0.00000 0.00011 0.00011 2.07993 A66 2.00136 0.00000 0.00000 0.00000 0.00000 2.00136 A67 2.12467 -0.00000 0.00000 -0.00000 -0.00000 2.12467 A68 2.15714 -0.00000 0.00000 -0.00000 -0.00000 2.15714 A69 2.10631 0.00001 0.00000 0.00001 0.00001 2.10632 A70 2.09972 0.00001 0.00000 0.00002 0.00002 2.09973 A71 2.07708 -0.00002 0.00000 -0.00003 -0.00003 2.07706 A72 2.10537 0.00001 0.00000 0.00001 0.00001 2.10538 A73 2.07627 0.00001 0.00000 0.00001 0.00001 2.07629 A74 2.10154 -0.00002 0.00000 -0.00003 -0.00003 2.10151 A75 2.08716 -0.00009 0.00000 -0.00011 -0.00011 2.08705 A76 2.10295 0.00005 0.00000 0.00006 0.00006 2.10301 A77 2.09306 0.00005 0.00000 0.00006 0.00006 2.09311 A78 2.08784 -0.00009 0.00000 -0.00011 -0.00011 2.08773 A79 2.10325 0.00005 0.00000 0.00006 0.00006 2.10330 A80 2.09209 0.00005 0.00000 0.00006 0.00006 2.09215 A81 2.09984 0.00007 0.00000 0.00009 0.00009 2.09993 A82 2.09106 -0.00004 0.00000 -0.00005 -0.00005 2.09101 A83 2.09229 -0.00003 0.00000 -0.00004 -0.00004 2.09224 A84 3.14147 -0.00001 0.00000 -0.00001 -0.00001 3.14146 A85 3.14200 -0.00003 0.00000 -0.00003 -0.00003 3.14197 D1 0.00677 -0.00002 0.00000 -0.00002 -0.00002 0.00674 D2 -3.13764 0.00000 0.00000 0.00001 0.00001 -3.13764 D3 -0.00660 0.00002 0.00000 0.00002 0.00002 -0.00658 D4 3.12729 -0.00001 0.00000 -0.00001 -0.00001 3.12728 D5 -2.89375 0.00000 0.00000 0.00000 0.00000 -2.89375 D6 -0.81459 -0.00001 0.00000 -0.00001 -0.00001 -0.81461 D7 1.30746 0.00000 0.00000 0.00000 0.00000 1.30747 D8 3.03063 -0.00001 0.00000 -0.00001 -0.00001 3.03062 D9 0.01377 0.00002 0.00000 0.00002 0.00002 0.01379 D10 -1.02315 0.00005 0.00000 0.00006 0.00006 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0.00001 0.00001 1.25876 D48 -3.04256 0.00001 0.00000 0.00001 0.00001 -3.04255 D49 0.10004 0.00001 0.00000 0.00001 0.00001 0.10005 D50 1.18257 0.00002 0.00000 0.00002 0.00002 1.18259 D51 -1.95802 0.00002 0.00000 0.00003 0.00003 -1.95800 D52 -0.93624 0.00001 0.00000 0.00001 0.00001 -0.93623 D53 2.20636 0.00001 0.00000 0.00002 0.00002 2.20637 D54 1.10786 -0.00001 0.00000 -0.00001 -0.00001 1.10786 D55 -0.99291 -0.00001 0.00000 -0.00001 -0.00001 -0.99293 D56 -3.08604 -0.00001 0.00000 -0.00001 -0.00001 -3.08605 D57 -1.05979 -0.00001 0.00000 -0.00001 -0.00001 -1.05980 D58 3.12262 -0.00001 0.00000 -0.00001 -0.00001 3.12261 D59 1.02949 -0.00001 0.00000 -0.00001 -0.00001 1.02948 D60 -3.12656 0.00000 0.00000 0.00000 0.00000 -3.12656 D61 1.05584 -0.00001 0.00000 -0.00001 -0.00001 1.05584 D62 -1.03728 0.00000 0.00000 0.00000 0.00000 -1.03728 D63 1.85879 -0.00001 0.00000 -0.00001 -0.00001 1.85878 D64 -1.28594 0.00002 0.00000 0.00002 0.00002 -1.28592 D65 -2.26133 -0.00001 0.00000 -0.00001 -0.00001 -2.26134 D66 0.87712 0.00002 0.00000 0.00002 0.00002 0.87714 D67 -0.17626 -0.00001 0.00000 -0.00001 -0.00001 -0.17627 D68 2.96219 0.00002 0.00000 0.00002 0.00002 2.96221 D69 0.00762 0.00001 0.00000 0.00001 0.00001 0.00763 D70 3.14054 0.00000 0.00000 0.00000 0.00000 3.14054 D71 -3.13494 0.00000 0.00000 0.00000 0.00000 -3.13493 D72 -0.00201 -0.00000 0.00000 -0.00000 -0.00000 -0.00201 D73 3.14044 -0.00000 0.00000 -0.00001 -0.00001 3.14044 D74 0.00760 0.00001 0.00000 0.00001 0.00001 0.00761 D75 -0.00020 0.00000 0.00000 0.00000 0.00000 -0.00020 D76 -3.13305 0.00001 0.00000 0.00001 0.00001 -3.13303 D77 3.13575 -0.00000 0.00000 -0.00000 -0.00000 3.13575 D78 -0.00407 -0.00000 0.00000 -0.00000 -0.00000 -0.00407 D79 0.00270 0.00000 0.00000 0.00001 0.00001 0.00271 D80 -3.13712 0.00001 0.00000 0.00001 0.00001 -3.13711 D81 0.00154 0.00000 0.00000 0.00000 0.00000 0.00154 D82 -3.14000 0.00001 0.00000 0.00001 0.00001 -3.13999 D83 3.13424 -0.00001 0.00000 -0.00001 -0.00001 3.13423 D84 -0.00730 -0.00000 0.00000 -0.00001 -0.00001 -0.00731 D85 0.00551 -0.00001 0.00000 -0.00002 -0.00002 0.00549 D86 -3.12758 0.00001 0.00000 0.00002 0.00002 -3.12757 D87 3.14107 -0.00004 0.00000 -0.00005 -0.00005 3.14102 D88 0.00798 -0.00002 0.00000 -0.00002 -0.00002 0.00796 D89 -2.96507 -0.00002 0.00000 -0.00002 -0.00002 -2.96509 D90 0.17571 0.00000 0.00000 0.00000 0.00000 0.17571 D91 0.18277 0.00002 0.00000 0.00002 0.00002 0.18279 D92 -2.95963 0.00003 0.00000 0.00004 0.00004 -2.95959 D93 3.14089 0.00000 0.00000 0.00000 0.00000 3.14089 D94 -0.00122 -0.00000 0.00000 -0.00000 -0.00000 -0.00123 D95 -0.00249 -0.00000 0.00000 -0.00000 -0.00000 -0.00249 D96 3.13858 -0.00000 0.00000 -0.00001 -0.00001 3.13858 D97 3.14026 -0.00000 0.00000 -0.00000 -0.00000 3.14025 D98 -0.00081 0.00000 0.00000 0.00000 0.00000 -0.00080 D99 -0.00139 -0.00001 0.00000 -0.00001 -0.00001 -0.00140 D100 3.14074 -0.00000 0.00000 -0.00001 -0.00001 3.14073 D101 -3.13441 0.00001 0.00000 0.00002 0.00002 -3.13439 D102 0.02026 0.00001 0.00000 0.00001 0.00001 0.02027 D103 0.00799 -0.00000 0.00000 -0.00000 -0.00000 0.00798 D104 -3.12053 -0.00001 0.00000 -0.00001 -0.00001 -3.12054 D105 3.13641 -0.00003 0.00000 -0.00003 -0.00003 3.13638 D106 -0.00328 -0.00001 0.00000 -0.00001 -0.00001 -0.00329 D107 -0.00597 -0.00001 0.00000 -0.00001 -0.00001 -0.00598 D108 3.13752 0.00001 0.00000 0.00002 0.00002 3.13754 D109 -0.00460 0.00001 0.00000 0.00001 0.00001 -0.00458 D110 -3.13955 0.00000 0.00000 0.00000 0.00000 -3.13955 D111 3.12409 0.00002 0.00000 0.00002 0.00002 3.12411 D112 -0.01087 0.00001 0.00000 0.00001 0.00001 -0.01086 D113 0.00061 0.00001 0.00000 0.00002 0.00002 0.00062 D114 -3.13953 0.00001 0.00000 0.00002 0.00002 -3.13951 D115 3.14028 -0.00001 0.00000 -0.00001 -0.00001 3.14027 D116 0.00014 -0.00001 0.00000 -0.00001 -0.00001 0.00013 D117 -0.00088 -0.00001 0.00000 -0.00001 -0.00001 -0.00088 D118 -3.13914 -0.00001 0.00000 -0.00002 -0.00002 -3.13915 D119 3.13412 0.00000 0.00000 0.00001 0.00001 3.13412 D120 -0.00414 -0.00000 0.00000 -0.00000 -0.00000 -0.00415 D121 0.00286 -0.00001 0.00000 -0.00001 -0.00001 0.00285 D122 3.14112 0.00000 0.00000 0.00000 0.00000 3.14112 D123 -3.14018 -0.00001 0.00000 -0.00001 -0.00001 -3.14019 D124 -0.00192 -0.00000 0.00000 -0.00000 -0.00000 -0.00192 Item Value Threshold Converged? Maximum Force 0.041057 0.000002 NO RMS Force 0.002547 0.000001 NO Maximum Displacement 0.044564 0.000006 NO RMS Displacement 0.003144 0.000004 NO Predicted change in Energy=-1.981408D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.756384 -1.547229 2.614081 2 9 0 -3.556478 -0.927924 1.739315 3 9 0 -6.936952 -0.988634 -1.495226 4 8 0 -0.783377 0.310051 -1.219605 5 7 0 -2.206312 2.003372 0.788536 6 7 0 1.569586 -1.035686 0.239800 7 7 0 -1.994596 2.745437 -0.317870 8 7 0 -3.832492 3.464977 0.770795 9 7 0 8.688812 0.766886 -1.734051 10 6 0 -1.506593 -0.178404 -0.116092 11 6 0 -0.866502 -1.537048 0.289406 12 6 0 -1.389528 0.833305 1.049272 13 6 0 -2.975889 -0.397317 -0.490000 14 6 0 -0.778852 -2.486324 -0.908251 15 6 0 0.498861 -1.347882 0.899554 16 6 0 -3.934654 -0.766321 0.451519 17 6 0 -3.419147 -0.235595 -1.803270 18 6 0 2.668762 -0.929415 1.068264 19 6 0 -5.269605 -0.971254 0.150004 20 6 0 -4.750402 -0.432042 -2.159508 21 6 0 -3.310765 2.435403 1.416069 22 6 0 2.414882 -1.168818 2.391338 23 6 0 -5.650893 -0.796576 -1.171775 24 6 0 3.973667 -0.572847 0.480126 25 6 0 -2.993735 3.610563 -0.283893 26 6 0 5.156916 -0.653798 1.226317 27 6 0 4.034646 -0.144891 -0.852261 28 6 0 6.374015 -0.307115 0.661807 29 6 0 5.247538 0.202281 -1.428040 30 6 0 6.420750 0.123102 -0.669827 31 6 0 7.681412 0.481158 -1.261405 32 1 0 -1.518840 -1.971169 1.054423 33 1 0 -0.345380 1.143910 1.135454 34 1 0 -1.721321 0.404161 1.994645 35 1 0 -0.117932 -2.064987 -1.666382 36 1 0 -1.767523 -2.644340 -1.345057 37 1 0 -0.379640 -3.451680 -0.590074 38 1 0 -1.022100 1.246562 -1.335039 39 1 0 -2.693019 0.043271 -2.557774 40 1 0 -5.980284 -1.253590 0.916402 41 1 0 -5.091757 -0.307311 -3.179911 42 1 0 -3.681886 1.978036 2.322732 43 1 0 3.093868 -1.137491 3.230449 44 1 0 -3.113745 4.370236 -1.042751 45 1 0 5.133540 -1.001429 2.253388 46 1 0 3.118060 -0.087184 -1.427308 47 1 0 7.287847 -0.372712 1.241379 48 1 0 5.292253 0.535114 -2.458926 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.444045 0.000000 3 F 8.739901 4.679054 0.000000 4 O 4.529625 4.240033 6.295161 0.000000 5 N 4.971615 3.364435 6.045381 2.987426 0.000000 6 N 2.561285 5.341975 8.681804 3.078523 4.877950 7 N 5.881429 4.490553 6.305263 2.865533 1.348932 8 N 7.041144 4.506861 5.882786 4.817920 2.186564 9 N 9.337279 12.840708 15.725883 9.497142 11.251492 10 C 3.801130 2.864671 5.661032 1.406902 2.463353 11 C 2.835133 3.115965 6.351066 2.386587 3.818219 12 C 3.566582 2.876415 6.369290 2.406038 1.450578 13 C 4.988735 2.363995 4.129184 2.416569 2.826696 14 C 3.955461 4.141669 6.364732 2.813659 5.007405 15 C 1.745182 4.162612 7.820189 2.980556 4.308270 16 C 5.224207 1.351870 3.585113 3.725826 3.282064 17 C 6.218395 3.612214 3.610667 2.754211 3.633373 18 C 2.535435 6.261304 9.942069 4.322949 5.696125 19 C 6.535745 2.337219 2.342463 4.862491 4.317394 20 C 7.372618 4.107575 2.352035 4.143840 4.592886 21 C 5.817070 3.387747 5.774851 4.225114 1.341739 22 C 1.715641 6.011681 10.128902 5.045277 5.829854 23 C 7.479933 3.588631 1.339946 4.991957 4.852594 24 C 3.981719 7.642952 11.095787 5.128163 6.702549 25 C 7.004604 5.000791 6.178099 4.081008 2.086433 26 C 4.699871 8.732786 12.400830 6.496047 7.840239 27 C 4.972834 8.059440 11.022762 4.853376 6.801236 28 C 6.075116 10.008053 13.501819 7.426228 8.886869 29 C 6.290468 9.424446 12.242736 6.035477 7.982294 30 C 6.757151 10.317640 13.429276 7.227492 8.949215 31 C 8.190834 11.716655 14.693929 8.466621 10.212076 32 H 2.790861 2.389436 6.068115 3.303949 4.042312 33 H 3.262277 3.868888 7.410604 2.536427 2.078966 34 H 3.214133 2.281983 6.428211 3.349627 2.060920 35 H 4.399416 4.971446 6.905567 2.506637 5.190327 36 H 4.821674 3.957246 5.430185 3.116522 5.132834 37 H 3.896677 4.678429 7.062878 3.835353 5.915648 38 H 5.154010 4.539065 6.325127 0.973328 2.546505 39 H 6.416865 4.489293 4.494976 2.347041 3.908539 40 H 6.953491 2.580325 2.607943 5.832267 4.986683 41 H 8.325172 5.190474 2.589809 4.773476 5.423432 42 H 5.675441 2.966599 5.828670 4.871517 2.128783 43 H 2.451861 6.818687 11.089252 6.077120 6.627207 44 H 7.960322 6.000534 6.598419 4.684762 3.127154 45 H 4.425775 8.705520 12.639187 6.985095 8.065237 46 H 4.903271 7.435307 10.095568 3.927103 6.134275 47 H 6.776710 10.869940 14.498734 8.465652 9.797444 48 H 7.116576 9.902815 12.361391 6.204824 8.302426 6 7 8 9 10 6 N 0.000000 7 N 5.226020 0.000000 8 N 7.051268 2.254061 0.000000 9 N 7.604520 10.956981 13.051322 0.000000 10 C 3.213171 2.971146 4.412550 10.366178 0.000000 11 C 2.487640 4.470017 5.835160 10.035264 1.555653 12 C 3.592315 2.427227 3.601572 10.455823 1.547687 13 C 4.647738 3.296887 4.152190 11.788480 1.531848 14 C 2.989571 5.403508 6.896513 10.044998 2.546294 15 C 1.295837 4.945170 6.476172 8.859087 2.533981 16 C 5.514893 4.085122 4.244556 12.902687 2.561895 17 C 5.449930 3.622472 4.526687 12.149585 2.551020 18 C 1.380520 6.096951 7.852737 6.853569 4.404578 19 C 6.840084 4.975779 4.704341 14.191835 3.854825 20 C 6.786996 4.591564 4.961450 13.499293 3.842158 21 C 6.103270 2.198856 1.322346 12.517869 3.526265 22 C 2.315462 6.488813 7.945307 7.754223 4.758791 23 C 7.361049 5.161736 5.024042 14.435640 4.321091 24 C 2.459996 6.875170 8.793442 5.378667 5.526690 25 C 6.533436 1.322073 1.355387 12.110795 4.073822 26 C 3.740053 8.067431 9.898549 4.822490 6.813987 27 C 2.839478 6.707557 8.806663 4.823914 5.590027 28 C 4.877648 8.961668 10.881790 3.500271 7.919955 29 C 4.223929 7.755554 9.895807 3.500684 6.890893 30 C 5.069911 8.821483 10.879913 2.586723 7.952377 31 C 6.473705 9.982102 12.066607 1.148864 9.282576 32 H 3.328230 4.935170 5.914821 10.930174 2.141088 33 H 3.036433 2.719734 4.204793 9.486455 2.159467 34 H 3.997839 3.302117 3.914518 11.063707 2.200160 35 H 2.746035 5.336715 7.093538 9.251099 2.809087 36 H 4.029372 5.491481 6.787097 11.005577 2.767540 37 H 3.213285 6.409870 7.849477 10.066866 3.494140 38 H 3.795473 2.055968 4.153817 9.730936 1.936774 39 H 5.211561 3.578640 4.907733 11.434518 2.723703 40 H 7.583258 5.779389 5.186432 15.042925 4.715503 41 H 7.523194 5.206049 5.605709 13.897787 4.717733 42 H 6.403053 3.226241 2.154573 13.075111 3.915354 43 H 3.358241 7.318481 8.672201 7.718570 5.769179 44 H 7.266535 2.101885 2.150591 12.359708 4.912410 45 H 4.093589 8.453443 10.126035 5.627306 7.098110 46 H 2.465091 5.949272 8.109234 5.644183 4.807808 47 H 5.843047 9.915536 11.773328 3.480599 8.900711 48 H 4.858887 7.909982 10.113168 3.480772 7.226499 11 12 13 14 15 11 C 0.000000 12 C 2.543527 0.000000 13 C 2.521105 2.529887 0.000000 14 C 1.530748 3.901892 3.060368 0.000000 15 C 1.507409 2.888945 3.861129 2.489329 0.000000 16 C 3.167627 3.064928 1.393504 3.842716 4.493885 17 C 3.548108 3.660451 1.395461 3.583015 4.888070 18 C 3.670686 4.424620 5.879915 4.268094 2.216314 19 C 4.441494 4.372656 2.449519 4.856150 5.829140 20 C 4.722594 4.815896 2.436670 4.643159 6.144216 21 C 4.798350 2.528322 3.430677 6.003036 5.393819 22 C 3.914230 4.503684 6.160984 4.777347 2.434876 23 C 5.057049 5.074328 2.789243 5.163475 6.512589 24 C 4.938956 5.573602 7.019136 5.308053 3.584811 25 C 5.599258 3.473323 4.013216 6.516714 6.179398 26 C 6.159505 6.715560 8.315891 6.568705 4.720806 27 C 5.221375 5.830468 7.024425 5.353056 4.125266 28 C 7.353673 7.856417 9.421014 7.640520 5.971361 29 C 6.584555 7.112377 8.298444 6.619377 5.510955 30 C 7.535268 8.028707 9.412757 7.661607 6.300438 31 C 8.918801 9.367240 10.721234 8.972555 7.720374 32 H 1.095106 2.807458 2.642961 2.159874 2.117449 33 H 2.859178 1.092770 3.455004 4.188463 2.641480 34 H 2.721553 1.089946 2.896510 4.203565 3.032835 35 H 2.159671 4.170351 3.511825 1.090459 2.734721 36 H 2.170116 4.239070 2.690796 1.092355 3.443194 37 H 2.162483 4.697705 4.009945 1.092025 2.723366 38 H 3.226688 2.447595 2.689557 3.765071 3.746714 39 H 3.733631 3.915868 2.133032 3.575445 4.906783 40 H 5.159868 5.044584 3.426012 5.648352 6.479853 41 H 5.603676 5.735285 3.423539 5.339446 6.998559 42 H 4.941318 2.861296 3.748626 6.228753 5.528636 43 H 4.949132 5.361194 7.157621 5.826332 3.494481 44 H 6.459161 4.456385 4.801469 7.244462 7.037070 45 H 6.335978 6.882336 8.582188 6.867114 4.840779 46 H 4.574488 5.224853 6.173405 4.605563 3.723419 47 H 8.291884 8.762888 10.408773 8.611614 6.867178 48 H 7.055314 7.552653 8.550337 6.956436 6.148306 16 17 18 19 20 16 C 0.000000 17 C 2.373076 0.000000 18 C 6.634160 6.766811 0.000000 19 C 1.383836 2.789385 7.991409 0.000000 20 C 2.755839 1.392026 8.106164 2.427791 0.000000 21 C 3.401563 4.184510 6.870060 4.128594 4.804118 22 C 6.651429 7.245794 1.368317 8.007119 8.520231 23 C 2.362514 2.386248 8.616965 1.386720 1.385420 24 C 7.910739 7.744761 1.475067 9.257741 9.115748 25 C 4.536879 4.157212 7.382656 5.134287 4.790247 26 C 9.125220 9.105062 2.508357 10.486733 10.472246 27 C 8.099121 7.514764 2.483855 9.394493 8.886418 28 C 10.321035 10.098898 3.779069 11.673770 11.477286 29 C 9.422504 8.685848 3.763290 10.699425 10.044710 30 C 10.453846 9.911454 4.266868 11.770052 11.283704 31 C 11.807765 11.136865 5.704712 13.108410 12.497621 32 H 2.766100 3.845750 4.315259 3.985729 4.810536 33 H 4.123062 4.470702 3.658994 5.449130 5.722291 34 H 2.941107 4.209045 4.680752 4.229041 5.208796 35 H 4.554053 3.776696 4.066138 5.570927 4.936543 36 H 3.383947 2.956328 5.333453 4.159206 3.801994 37 H 4.575390 4.588426 4.290066 5.532810 5.539395 38 H 3.965659 2.856897 4.912556 5.016508 4.171054 39 H 3.354540 1.083653 6.545454 3.872998 2.148805 40 H 2.153636 3.871996 8.656451 1.082656 3.413030 41 H 3.838861 2.167466 8.869028 3.400115 1.083191 42 H 3.331190 4.689679 7.096315 3.992482 5.200066 43 H 7.567056 8.280767 2.213381 8.914283 9.543682 44 H 5.412112 4.678177 8.122813 5.882339 5.194965 45 H 9.248467 9.496916 2.735842 10.613696 10.839287 46 H 7.330211 6.549690 2.671910 8.580350 7.909976 47 H 11.257146 11.132313 4.655731 12.618991 12.509556 48 H 9.762184 8.769969 4.633425 10.983101 10.093560 21 22 23 24 25 21 C 0.000000 22 C 6.835539 0.000000 23 C 4.755925 8.825592 0.000000 24 C 7.936530 2.537266 9.767855 0.000000 25 C 2.090784 7.697564 5.222231 8.162679 0.000000 26 C 9.015587 3.023453 11.071585 1.401226 9.321944 27 C 8.109149 3.767359 9.712696 1.400757 7.989031 28 C 10.093824 4.405513 12.173743 2.421837 10.197907 29 C 9.290874 4.948888 10.947108 2.421708 8.991331 30 C 10.217636 5.204495 12.117027 2.791945 10.047083 31 C 11.481111 6.618254 13.393693 4.229803 11.167251 32 H 4.770709 4.231463 4.838335 5.696732 5.926393 33 H 3.246569 3.813791 6.102234 4.693705 3.887507 34 H 2.643299 4.442950 5.187439 5.973374 4.134222 35 H 6.320537 4.866554 5.697996 4.855426 6.511020 36 H 5.984080 5.799166 4.304047 6.370529 6.461693 37 H 6.875599 4.680772 5.930773 5.327690 7.536745 38 H 3.770931 5.615407 5.062291 5.618074 3.252807 39 H 4.679245 7.214812 3.372738 7.352083 4.241055 40 H 4.580902 8.524167 2.162832 9.986735 5.832680 41 H 5.640695 9.387792 2.141173 9.779994 5.304559 42 H 1.081181 6.861340 4.877196 8.277058 3.151696 43 H 7.554924 1.079866 9.796257 2.942303 8.482542 44 H 3.134995 8.546333 5.757579 8.774089 1.080450 45 H 9.155283 2.727297 11.317142 2.161815 9.683019 46 H 7.468469 4.030688 8.801311 2.146214 7.234278 47 H 10.965701 5.069712 13.168674 3.406369 11.131212 48 H 9.624895 5.891325 11.098766 3.406505 9.102020 26 27 28 29 30 26 C 0.000000 27 C 2.416395 0.000000 28 C 1.385709 2.791302 0.000000 29 C 2.790465 1.386779 2.428147 0.000000 30 C 2.407533 2.408027 1.400186 1.399137 0.000000 31 C 3.721554 3.722666 2.455485 2.455461 1.437859 32 H 6.806669 6.149142 8.075914 7.527973 8.390239 33 H 5.789238 4.979623 6.890579 6.224057 7.076836 34 H 7.001411 6.444959 8.235098 7.766629 8.571565 35 H 6.179255 4.646877 7.117300 5.829715 6.966722 36 H 7.649974 6.336818 8.704871 7.571078 8.669630 37 H 6.463813 5.521731 7.554294 6.761564 7.683146 38 H 6.953572 5.266868 7.816894 6.356692 7.556500 39 H 8.742238 6.943029 9.628062 8.022095 9.307604 40 H 11.157644 10.230161 12.393116 11.562004 12.577640 41 H 11.161102 9.419956 12.092259 10.499035 11.790827 42 H 9.287255 8.610010 10.445178 9.846634 10.698572 43 H 2.916620 4.305675 4.248154 5.304225 5.279147 44 H 9.939489 8.457078 10.714511 9.350473 10.444321 45 H 1.084558 3.403862 2.134006 3.874897 3.386246 46 H 3.394071 1.083577 3.874793 2.149062 3.394961 47 H 2.149442 3.875377 1.084110 3.408706 2.156478 48 H 3.874642 2.150664 3.408598 1.084206 2.155026 31 32 33 34 35 31 C 0.000000 32 H 9.799062 0.000000 33 H 8.403188 3.329758 0.000000 34 H 9.950839 2.562656 1.782878 0.000000 35 H 8.214417 3.061719 4.266032 4.697943 0.000000 36 H 9.952795 2.504498 4.746184 4.522069 1.777653 37 H 8.994357 2.488788 4.908978 4.832018 1.774780 38 H 8.737414 4.038573 2.563556 3.505046 3.448719 39 H 10.464279 4.299375 4.512510 4.668936 3.445344 40 H 13.942529 4.520890 6.127653 4.695690 6.457267 41 H 12.940487 5.784785 6.576968 6.216274 5.488089 42 H 12.008798 4.677990 3.638361 2.535456 6.705283 43 H 6.621355 5.167899 4.628414 5.204800 5.929153 44 H 11.476418 6.866970 4.776778 5.185979 7.125722 45 H 4.587318 6.828768 5.989225 7.002267 6.638803 46 H 4.601600 5.586522 4.480932 5.947335 3.800066 47 H 2.673558 8.952528 7.783156 9.073921 8.134152 48 H 2.673023 8.063254 6.713651 8.309132 6.054648 36 37 38 39 40 36 H 0.000000 37 H 1.774265 0.000000 38 H 3.961676 4.800126 0.000000 39 H 3.090384 4.630145 2.394778 0.000000 40 H 4.979531 6.202280 5.991938 4.955588 0.000000 41 H 4.458578 6.228833 4.730769 2.502780 4.297057 42 H 6.203533 6.990786 4.581353 5.342332 4.207589 43 H 6.843901 5.658368 6.593071 8.269569 9.365282 44 H 7.148985 8.298351 3.770643 4.603796 6.609292 45 H 7.954410 6.669644 7.471424 9.246280 11.196794 46 H 5.514955 4.924905 4.350669 5.921453 9.467488 47 H 9.687604 8.463133 8.849588 10.687576 13.301310 48 H 7.822408 7.180355 6.452933 8.001015 11.902201 41 42 43 44 45 41 H 0.000000 42 H 6.122877 0.000000 43 H 10.430070 7.512742 0.000000 44 H 5.509939 4.167959 9.334332 0.000000 45 H 11.599966 9.305576 2.265706 10.379645 0.000000 46 H 8.397688 8.035371 4.774770 7.671498 4.294825 47 H 13.145595 11.270776 4.704333 11.657870 2.461805 48 H 10.443044 10.270416 6.324516 9.347434 4.959038 46 47 48 46 H 0.000000 47 H 4.958885 0.000000 48 H 2.485681 4.301023 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2893959 0.0617341 0.0598632 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3108.0401519256 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : TetraHydroFuran, Eps= 7.425700 Eps(inf)= 1.974025 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-44069.chk" B after Tr= -0.000431 -0.000134 0.000229 Rot= 1.000000 0.000003 0.000012 0.000009 Ang= 0.00 deg. ExpMin= 1.17D-01 ExpMax= 2.19D+04 ExpMxC= 3.30D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 1009 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 1009 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 41181075. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 375. Iteration 1 A*A^-1 deviation from orthogonality is 2.56D-15 for 3376 3155. Iteration 1 A^-1*A deviation from unit magnitude is 3.44D-15 for 690. Iteration 1 A^-1*A deviation from orthogonality is 2.33D-15 for 3373 454. Error on total polarization charges = 0.00945 SCF Done: E(RM062X) = -1794.87981342 A.U. after 10 cycles NFock= 10 Conv=0.79D-08 -V/T= 2.0070 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000029554 0.000033537 0.000002296 2 9 -0.000000284 0.000005270 -0.000000753 3 9 -0.000003039 0.000005297 0.000000995 4 8 0.000007583 -0.000001272 0.000001005 5 7 0.000119246 0.000103541 0.000066973 6 7 -0.000008307 0.000030011 0.000010321 7 7 -0.000025566 -0.000018807 -0.000012631 8 7 0.000018881 0.000021702 0.000022142 9 7 0.020423253 0.005808032 -0.009578028 10 6 -0.000018709 0.000017286 -0.000012211 11 6 0.000011075 0.000025115 -0.000016012 12 6 -0.000084496 -0.000077586 0.000016837 13 6 -0.000002012 0.000023948 0.000010080 14 6 0.000017997 0.000019940 -0.000014212 15 6 -0.000006375 -0.000080628 0.000021883 16 6 0.000002662 -0.000011769 0.000001491 17 6 -0.000001101 0.000008388 0.000001157 18 6 0.000006998 -0.000063997 0.000018076 19 6 0.000003227 -0.000003096 0.000002123 20 6 -0.000004706 0.000015332 0.000003636 21 6 -0.000079901 -0.000087122 -0.000074972 22 6 0.000007689 0.000008238 -0.000018081 23 6 0.000004678 -0.000014124 -0.000002433 24 6 0.000052767 0.000016403 -0.000036442 25 6 -0.000009018 -0.000009292 -0.000003163 26 6 -0.000094063 -0.000015461 0.000000312 27 6 -0.000055368 -0.000049741 0.000057482 28 6 0.000008276 0.000070600 -0.000241203 29 6 0.000208607 0.000004962 0.000144883 30 6 -0.000511756 -0.000134761 0.000237442 31 6 -0.019985190 -0.005683926 0.009368131 32 1 -0.000012777 -0.000005379 -0.000014126 33 1 -0.000000020 0.000006369 -0.000015349 34 1 0.000029013 0.000000356 0.000010365 35 1 -0.000002281 0.000003308 -0.000002269 36 1 -0.000003191 -0.000013078 0.000006787 37 1 0.000004661 0.000001619 -0.000004733 38 1 -0.000004107 -0.000000570 -0.000001363 39 1 0.000003445 -0.000013668 -0.000001711 40 1 -0.000003409 0.000004475 -0.000001315 41 1 0.000000898 -0.000004535 -0.000000761 42 1 0.000029957 0.000026831 0.000030095 43 1 -0.000001111 -0.000002412 -0.000003648 44 1 0.000001279 0.000003126 0.000007542 45 1 -0.000012567 0.000007399 0.000008395 46 1 -0.000009699 0.000011404 0.000009194 47 1 0.000006534 -0.000004326 -0.000000379 48 1 -0.000000118 0.000013057 -0.000003851 ------------------------------------------------------------------- Cartesian Forces: Max 0.020423253 RMS 0.002716506 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.023292755 RMS 0.001445063 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 -- RFO/linear search Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 63 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= -1 0 0 0 -1 0 0 -1 0 -1 -1 0 0 -1 0 -1 0 0 -1 -1 ITU= 0 -1 0 0 -1 -1 0 0 -1 0 -1 -1 0 0 -1 0 0 -1 -1 -1 ITU= 0 -1 0 0 -1 -1 0 -1 -1 0 0 0 0 0 -1 0 0 0 0 0 ITU= -1 1 1 0 1 0 0 0 Use linear search instead of GDIIS. Skip linear search -- no minimum in search direction. Steepest descent instead of Quadratic search. Steepest descent step scaled to max of 0.05000. Iteration 1 RMS(Cart)= 0.00313400 RMS(Int)= 0.00000024 Iteration 2 RMS(Cart)= 0.00000045 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29792 -0.00001 0.00000 -0.00002 -0.00002 3.29789 R2 3.24209 0.00002 0.00000 0.00005 0.00005 3.24214 R3 2.55466 -0.00000 0.00000 -0.00000 -0.00000 2.55466 R4 2.53213 0.00000 0.00000 0.00000 0.00000 2.53213 R5 2.65866 0.00000 0.00000 0.00001 0.00001 2.65867 R6 1.83932 -0.00000 0.00000 -0.00000 -0.00000 1.83932 R7 2.54911 -0.00000 0.00000 -0.00000 -0.00000 2.54911 R8 2.74120 0.00000 0.00000 0.00001 0.00001 2.74120 R9 2.53552 0.00000 0.00000 0.00000 0.00000 2.53552 R10 2.44878 0.00001 0.00000 0.00003 0.00003 2.44881 R11 2.60880 0.00001 0.00000 0.00002 0.00002 2.60883 R12 2.49836 0.00000 0.00000 0.00000 0.00000 2.49836 R13 2.49887 0.00000 0.00000 0.00000 0.00000 2.49887 R14 2.56131 -0.00000 0.00000 -0.00000 -0.00000 2.56131 R15 2.17104 0.02329 0.00000 0.05000 0.05000 2.22104 R16 2.93976 0.00000 0.00000 0.00001 0.00001 2.93977 R17 2.92470 -0.00000 0.00000 -0.00000 -0.00000 2.92470 R18 2.89477 -0.00001 0.00000 -0.00001 -0.00001 2.89476 R19 2.89269 -0.00000 0.00000 -0.00000 -0.00000 2.89269 R20 2.84859 0.00000 0.00000 0.00001 0.00001 2.84860 R21 2.06945 0.00000 0.00000 0.00000 0.00000 2.06945 R22 2.06504 0.00000 0.00000 0.00000 0.00000 2.06504 R23 2.05970 -0.00000 0.00000 -0.00000 -0.00000 2.05970 R24 2.63334 0.00000 0.00000 0.00000 0.00000 2.63334 R25 2.63704 -0.00000 0.00000 -0.00000 -0.00000 2.63704 R26 2.06067 -0.00000 0.00000 -0.00000 -0.00000 2.06067 R27 2.06425 0.00000 0.00000 0.00000 0.00000 2.06425 R28 2.06363 0.00000 0.00000 0.00000 0.00000 2.06363 R29 2.61507 0.00000 0.00000 0.00000 0.00000 2.61507 R30 2.63055 0.00000 0.00000 0.00000 0.00000 2.63055 R31 2.04781 0.00000 0.00000 0.00000 0.00000 2.04781 R32 2.58574 -0.00001 0.00000 -0.00002 -0.00002 2.58573 R33 2.78747 0.00004 0.00000 0.00009 0.00009 2.78757 R34 2.62052 0.00000 0.00000 0.00000 0.00000 2.62052 R35 2.04592 0.00000 0.00000 0.00000 0.00000 2.04592 R36 2.61806 -0.00000 0.00000 -0.00000 -0.00000 2.61806 R37 2.04693 0.00000 0.00000 0.00000 0.00000 2.04693 R38 2.04314 -0.00000 0.00000 -0.00000 -0.00000 2.04314 R39 2.04065 -0.00000 0.00000 -0.00001 -0.00001 2.04065 R40 2.64793 -0.00007 0.00000 -0.00015 -0.00015 2.64778 R41 2.64705 -0.00007 0.00000 -0.00015 -0.00015 2.64690 R42 2.04175 0.00000 0.00000 0.00000 0.00000 2.04175 R43 2.61861 0.00009 0.00000 0.00019 0.00019 2.61880 R44 2.04952 0.00001 0.00000 0.00002 0.00002 2.04953 R45 2.62063 0.00009 0.00000 0.00019 0.00019 2.62082 R46 2.04766 0.00000 0.00000 0.00001 0.00001 2.04767 R47 2.64597 -0.00017 0.00000 -0.00037 -0.00037 2.64560 R48 2.04867 0.00001 0.00000 0.00001 0.00001 2.04868 R49 2.64399 -0.00018 0.00000 -0.00038 -0.00038 2.64361 R50 2.04885 0.00001 0.00000 0.00001 0.00001 2.04887 R51 2.71716 0.00050 0.00000 0.00107 0.00107 2.71823 A1 1.56070 -0.00000 0.00000 -0.00001 -0.00001 1.56069 A2 1.87653 -0.00000 0.00000 -0.00000 -0.00000 1.87653 A3 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-0.00000 -0.00000 -0.00415 D121 0.00285 -0.00001 0.00000 -0.00001 -0.00001 0.00284 D122 3.14112 0.00000 0.00000 0.00000 0.00000 3.14112 D123 -3.14019 -0.00001 0.00000 -0.00002 -0.00002 -3.14020 D124 -0.00192 -0.00000 0.00000 -0.00000 -0.00000 -0.00192 Item Value Threshold Converged? Maximum Force 0.023293 0.000002 NO RMS Force 0.001445 0.000001 NO Maximum Displacement 0.044199 0.000006 NO RMS Displacement 0.003134 0.000004 NO Predicted change in Energy=-7.353452D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.755543 -1.547522 2.614349 2 9 0 -3.557181 -0.927789 1.739374 3 9 0 -6.937519 -0.988400 -1.495316 4 8 0 -0.783842 0.309786 -1.219477 5 7 0 -2.206638 2.003329 0.788565 6 7 0 1.568961 -1.036035 0.240136 7 7 0 -1.994857 2.745287 -0.317900 8 7 0 -3.832628 3.465149 0.770761 9 7 0 8.712201 0.773535 -1.744155 10 6 0 -1.507157 -0.178572 -0.115980 11 6 0 -0.867182 -1.537259 0.289574 12 6 0 -1.390018 0.833154 1.049361 13 6 0 -2.976449 -0.397367 -0.489944 14 6 0 -0.779522 -2.486548 -0.908071 15 6 0 0.498157 -1.348189 0.899812 16 6 0 -3.935287 -0.766238 0.451553 17 6 0 -3.419632 -0.235682 -1.803244 18 6 0 2.668110 -0.929817 1.068664 19 6 0 -5.270243 -0.971070 0.149989 20 6 0 -4.750888 -0.432037 -2.159532 21 6 0 -3.311041 2.435526 1.416072 22 6 0 2.414105 -1.169222 2.391704 23 6 0 -5.651455 -0.796438 -1.171818 24 6 0 3.973106 -0.573225 0.480618 25 6 0 -2.993882 3.610547 -0.283959 26 6 0 5.156260 -0.654187 1.226808 27 6 0 4.034274 -0.145191 -0.851653 28 6 0 6.373452 -0.307416 0.662307 29 6 0 5.247344 0.202055 -1.427252 30 6 0 6.420355 0.122854 -0.669099 31 6 0 7.681563 0.481124 -1.260765 32 1 0 -1.519593 -1.971328 1.054560 33 1 0 -0.345831 1.143638 1.135509 34 1 0 -1.721842 0.404101 1.994763 35 1 0 -0.118530 -2.065258 -1.666164 36 1 0 -1.768178 -2.644518 -1.344931 37 1 0 -0.380387 -3.451925 -0.589861 38 1 0 -1.022476 1.246314 -1.334950 39 1 0 -2.693440 0.043060 -2.557732 40 1 0 -5.980989 -1.253292 0.916366 41 1 0 -5.092185 -0.307347 -3.179959 42 1 0 -3.682177 1.978287 2.322793 43 1 0 3.093022 -1.137916 3.230867 44 1 0 -3.113801 4.370194 -1.042859 45 1 0 5.132831 -1.001869 2.253868 46 1 0 3.117756 -0.087415 -1.426809 47 1 0 7.287247 -0.373042 1.241947 48 1 0 5.292162 0.534989 -2.458109 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.444011 0.000000 3 F 8.739860 4.679057 0.000000 4 O 4.529626 4.240024 6.295166 0.000000 5 N 4.971573 3.364440 6.045476 2.987418 0.000000 6 N 2.561280 5.341982 8.681835 3.078536 4.877874 7 N 5.881410 4.490515 6.305287 2.865495 1.348932 8 N 7.041093 4.506882 5.882987 4.817930 2.186568 9 N 9.364415 12.867293 15.750558 9.521827 11.275997 10 C 3.801122 2.864658 5.661026 1.406905 2.463365 11 C 2.835122 3.116002 6.351068 2.386578 3.818232 12 C 3.566544 2.876393 6.369317 2.406031 1.450583 13 C 4.988713 2.363992 4.129184 2.416570 2.826754 14 C 3.955456 4.141749 6.364765 2.813623 5.007417 15 C 1.745169 4.162616 7.820190 2.980569 4.308244 16 C 5.224172 1.351868 3.585115 3.725826 3.282119 17 C 6.218370 3.612213 3.610669 2.754216 3.633455 18 C 2.535471 6.261318 9.942109 4.322982 5.696048 19 C 6.535706 2.337221 2.342464 4.862491 4.317465 20 C 7.372586 4.107576 2.352037 4.143846 4.592983 21 C 5.817012 3.387771 5.775014 4.225117 1.341739 22 C 1.715666 6.011662 10.128893 5.045290 5.829785 23 C 7.479893 3.588632 1.339948 4.991959 4.852686 24 C 3.981805 7.642997 11.095874 5.128215 6.702440 25 C 7.004573 5.000768 6.178185 4.080992 2.086435 26 C 4.699961 8.732792 12.400853 6.496027 7.840071 27 C 4.972905 8.059534 11.022956 4.853509 6.801135 28 C 6.075297 10.008118 13.501890 7.426231 8.886700 29 C 6.290614 9.424634 12.243067 6.035725 7.982248 30 C 6.757313 10.317743 13.429457 7.227608 8.949077 31 C 8.191561 11.717306 14.694628 8.467240 10.212413 32 H 2.790842 2.389500 6.068108 3.303945 4.042361 33 H 3.262259 3.868880 7.410612 2.536360 2.078952 34 H 3.214055 2.282022 6.428297 3.349638 2.060939 35 H 4.399414 4.971504 6.905608 2.506593 5.190307 36 H 4.821666 3.957351 5.430233 3.116499 5.132887 37 H 3.896671 4.678528 7.062917 3.835318 5.915661 38 H 5.154011 4.539045 6.325140 0.973327 2.546493 39 H 6.416841 4.489290 4.494980 2.347048 3.908623 40 H 6.953458 2.580337 2.607935 5.832270 4.986746 41 H 8.325139 5.190475 2.589810 4.773485 5.423540 42 H 5.675358 2.966694 5.828930 4.871541 2.128779 43 H 2.451874 6.818644 11.089225 6.077127 6.627115 44 H 7.960298 6.000503 6.598489 4.684743 3.127157 45 H 4.425871 8.705544 12.639221 6.985097 8.065118 46 H 4.903358 7.435438 10.095792 3.927241 6.134188 47 H 6.776876 10.869995 14.498801 8.465656 9.797272 48 H 7.116712 9.903003 12.361747 6.205059 8.302344 6 7 8 9 10 6 N 0.000000 7 N 5.225954 0.000000 8 N 7.051197 2.254060 0.000000 9 N 7.631371 10.980123 13.074492 0.000000 10 C 3.213186 2.971123 4.412576 10.391955 0.000000 11 C 2.487662 4.469997 5.835194 10.061829 1.555658 12 C 3.592252 2.427238 3.601577 10.481513 1.547686 13 C 4.647760 3.296877 4.152282 11.813915 1.531842 14 C 2.989605 5.403465 6.896566 10.070748 2.546294 15 C 1.295852 4.945148 6.476155 8.886101 2.533994 16 C 5.514911 4.085112 4.244651 12.928689 2.561887 17 C 5.449957 3.622487 4.526832 12.173881 2.551016 18 C 1.380532 6.096902 7.852647 6.880727 4.404611 19 C 6.840107 4.975780 4.704480 14.217601 3.854817 20 C 6.787025 4.591591 4.961640 13.523339 3.842153 21 C 6.103194 2.198852 1.322348 12.542232 3.526285 22 C 2.315438 6.488781 7.945220 7.781109 4.758798 23 C 7.361075 5.161754 5.024227 14.460532 4.321083 24 C 2.460069 6.875081 8.793301 5.405775 5.526750 25 C 6.533371 1.322074 1.355386 12.133144 4.073818 26 C 3.740060 8.067281 9.898334 4.848683 6.813987 27 C 2.839609 6.707472 8.806528 4.850115 5.590151 28 C 4.877730 8.961495 10.881548 3.525516 7.919996 29 C 4.224162 7.755524 9.895703 3.525940 6.891124 30 C 5.070084 8.821354 10.879697 2.613750 7.952499 31 C 6.474441 9.982411 12.066819 1.175323 9.283227 32 H 3.328247 4.935178 5.914892 10.957039 2.141097 33 H 3.036297 2.719736 4.204784 9.511960 2.159431 34 H 3.997761 3.302135 3.914539 11.089871 2.200189 35 H 2.746071 5.336644 7.093556 9.276133 2.809082 36 H 4.029411 5.491464 6.787203 11.030902 2.767552 37 H 3.213312 6.409830 7.849533 10.092673 3.494140 38 H 3.795466 2.055927 4.153817 9.754738 1.936776 39 H 5.211580 3.578673 4.907882 11.457929 2.723700 40 H 7.583287 5.779386 5.186554 15.069049 4.715500 41 H 7.523224 5.206092 5.605924 13.920880 4.717730 42 H 6.402972 3.226236 2.154576 13.100080 3.915401 43 H 3.358216 7.318437 8.672080 7.744654 5.769175 44 H 7.266474 2.101886 2.150590 12.380715 4.912400 45 H 4.093587 8.453348 10.125873 5.652269 7.098129 46 H 2.465228 5.949175 8.109122 5.669194 4.807952 47 H 5.843113 9.915369 11.773077 3.501705 8.900748 48 H 4.859101 7.909903 10.113023 3.501899 7.226720 11 12 13 14 15 11 C 0.000000 12 C 2.543520 0.000000 13 C 2.521113 2.529903 0.000000 14 C 1.530747 3.901880 3.060391 0.000000 15 C 1.507412 2.888915 3.861137 2.489330 0.000000 16 C 3.167646 3.064935 1.393504 3.842772 4.493889 17 C 3.548097 3.660478 1.395460 3.583003 4.888073 18 C 3.670730 4.424573 5.879950 4.268144 2.216357 19 C 4.441508 4.372670 2.449518 4.856206 5.829142 20 C 4.722585 4.815927 2.436669 4.643158 6.144217 21 C 4.798381 2.528319 3.430763 6.003085 5.393794 22 C 3.914236 4.503637 6.160984 4.777354 2.434877 23 C 5.057049 5.074352 2.789241 5.163503 6.512589 24 C 4.939054 5.573551 7.019205 5.308176 3.584907 25 C 5.599259 3.473332 4.013242 6.516707 6.179379 26 C 6.159553 6.715462 8.315898 6.568772 4.720857 27 C 5.221545 5.830434 7.024576 5.353295 4.125404 28 C 7.353790 7.856347 9.421063 7.640663 5.971491 29 C 6.584841 7.112417 8.298712 6.619761 5.511193 30 C 7.535465 8.028671 9.412898 7.661874 6.300625 31 C 8.919556 9.367721 10.721900 8.973373 7.721127 32 H 1.095107 2.807479 2.642967 2.159879 2.117444 33 H 2.859130 1.092771 3.454989 4.188384 2.641416 34 H 2.721579 1.089944 2.896578 4.203601 3.032793 35 H 2.159670 4.170318 3.511845 1.090459 2.734726 36 H 2.170120 4.239085 2.690838 1.092356 3.443198 37 H 2.162480 4.697692 4.009969 1.092026 2.723356 38 H 3.226682 2.447597 2.689560 3.765038 3.746724 39 H 3.733601 3.915901 2.133030 3.575385 4.906779 40 H 5.159896 5.044597 3.426015 5.648429 6.479863 41 H 5.603658 5.735323 3.423539 5.339424 6.998558 42 H 4.941380 2.861285 3.748770 6.228855 5.528609 43 H 4.949132 5.361132 7.157607 5.826338 3.494475 44 H 6.459154 4.456396 4.801481 7.244441 7.037054 45 H 6.336028 6.882275 8.582211 6.867171 4.840827 46 H 4.574686 5.224834 6.173583 4.605833 3.723575 47 H 8.291992 8.762815 10.408818 8.611750 6.867292 48 H 7.055600 7.552667 8.550608 6.956842 6.148534 16 17 18 19 20 16 C 0.000000 17 C 2.373079 0.000000 18 C 6.634187 6.766851 0.000000 19 C 1.383837 2.789387 7.991440 0.000000 20 C 2.755841 1.392027 8.106205 2.427792 0.000000 21 C 3.401657 4.184631 6.869969 4.128721 4.804271 22 C 6.651418 7.245797 1.368309 8.007106 8.520230 23 C 2.362515 2.386248 8.617001 1.386720 1.385419 24 C 7.910802 7.744839 1.475117 9.257813 9.115833 25 C 4.536901 4.157279 7.382591 5.134330 4.790337 26 C 9.125230 9.105070 2.508361 10.486750 10.472261 27 C 8.099257 7.514947 2.483880 9.394648 8.886614 28 C 10.321097 10.098940 3.779163 11.673840 11.477336 29 C 9.422750 8.686164 3.763400 10.699698 10.045046 30 C 10.453979 9.911618 4.266999 11.770202 11.283881 31 C 11.808436 11.137532 5.705411 13.109095 12.498300 32 H 2.766123 3.845733 4.315299 3.985742 4.810517 33 H 4.123060 4.470688 3.658897 5.449135 5.722288 34 H 2.941179 4.209118 4.680670 4.229118 5.208879 35 H 4.554099 3.776694 4.066186 5.570979 4.936554 36 H 3.384029 2.956322 5.333506 4.159287 3.802000 37 H 4.575454 4.588413 4.290112 5.532876 5.539393 38 H 3.965656 2.856915 4.912569 5.016509 4.171073 39 H 3.354542 1.083653 6.545491 3.873000 2.148808 40 H 2.153641 3.871998 8.656486 1.082656 3.413028 41 H 3.838864 2.167467 8.869072 3.400116 1.083191 42 H 3.331369 4.689858 7.096200 3.992710 5.200292 43 H 7.567025 8.280759 2.213364 8.914250 9.543668 44 H 5.412120 4.678227 8.122754 5.882366 5.195039 45 H 9.248493 9.496937 2.735827 10.613727 10.839313 46 H 7.330380 6.549895 2.671929 8.580540 7.910196 47 H 11.257202 11.132354 4.655798 12.619055 12.509605 48 H 9.762436 8.770299 4.633512 10.983387 10.093917 21 22 23 24 25 21 C 0.000000 22 C 6.835449 0.000000 23 C 4.756081 8.825583 0.000000 24 C 7.936400 2.537311 9.767934 0.000000 25 C 2.090783 7.697512 5.222308 8.162564 0.000000 26 C 9.015394 3.023518 11.071601 1.401145 9.321759 27 C 8.109028 3.767354 9.712877 1.400679 7.988919 28 C 10.093627 4.405673 12.173806 2.421844 10.197687 29 C 9.290793 4.948946 10.947422 2.421716 8.991259 30 C 10.217458 5.204615 12.117195 2.792025 10.046900 31 C 11.481397 6.618934 13.394381 4.230452 11.167478 32 H 4.770779 4.231466 4.838327 5.696828 5.926423 33 H 3.246561 3.813738 6.102237 4.693583 3.887506 34 H 2.643317 4.442855 5.187522 5.973293 4.134242 35 H 6.320551 4.866561 5.698029 4.855546 6.510984 36 H 5.984180 5.799174 4.304092 6.370653 6.461722 37 H 6.875651 4.680773 5.930805 5.327827 7.536740 38 H 3.770925 5.615413 5.062301 5.618083 3.252786 39 H 4.679364 7.214815 3.372739 7.352157 4.241141 40 H 4.581016 8.524159 2.162828 9.986810 5.832712 41 H 5.640862 9.387792 2.141173 9.780082 5.304675 42 H 1.081181 6.861211 4.877444 8.276907 3.151695 43 H 7.554799 1.079863 9.796230 2.942327 8.482471 44 H 3.134994 8.546291 5.757639 8.773974 1.080450 45 H 9.155138 2.727357 11.317170 2.161738 9.682893 46 H 7.468375 4.030691 8.801522 2.146139 7.234165 47 H 10.965494 5.069848 13.168733 3.406350 11.130992 48 H 9.624782 5.891369 11.099099 3.406489 9.101896 26 27 28 29 30 26 C 0.000000 27 C 2.416181 0.000000 28 C 1.385809 2.791083 0.000000 29 C 2.790247 1.386878 2.427743 0.000000 30 C 2.407528 2.408019 1.399991 1.398937 0.000000 31 C 3.722110 3.723219 2.455841 2.455814 1.438427 32 H 6.806729 6.149299 8.076053 7.528242 8.390434 33 H 5.789086 4.979480 6.890446 6.223980 7.076714 34 H 7.001287 6.444896 8.235015 7.766631 8.571501 35 H 6.179306 4.647136 7.117417 5.830128 6.966993 36 H 7.650040 6.337066 8.705009 7.571479 8.669900 37 H 6.463906 5.521980 7.554482 6.761963 7.683451 38 H 6.953510 5.266934 7.816833 6.356858 7.556538 39 H 8.742236 6.943218 9.628085 8.022425 9.307769 40 H 11.157672 10.230312 12.393202 11.562268 12.577791 41 H 11.161116 9.420168 12.092305 10.499396 11.791016 42 H 9.287038 8.609872 10.444967 9.846531 10.698374 43 H 2.916710 4.305628 4.248347 5.304215 5.279244 44 H 9.939301 8.456964 10.714271 9.350395 10.444124 45 H 1.084567 3.403672 2.134121 3.874686 3.386216 46 H 3.393879 1.083581 3.874579 2.149171 3.394922 47 H 2.149505 3.875165 1.084117 3.408308 2.156273 48 H 3.874431 2.150727 3.408200 1.084214 2.154815 31 32 33 34 35 31 C 0.000000 32 H 9.799823 0.000000 33 H 8.403578 3.329758 0.000000 34 H 9.951302 2.562723 1.782873 0.000000 35 H 8.215222 3.061722 4.265918 4.697950 0.000000 36 H 9.953609 2.504503 4.746133 4.522143 1.777659 37 H 8.995222 2.488791 4.908900 4.832051 1.774780 38 H 8.737925 4.038577 2.563506 3.505057 3.448671 39 H 10.464928 4.299340 4.512491 4.669001 3.445295 40 H 13.943222 4.520921 6.127667 4.695767 6.457335 41 H 12.941160 5.784755 6.576967 6.216359 5.488084 42 H 12.009079 4.678102 3.638336 2.535464 6.705342 43 H 6.621990 5.167893 4.628361 5.204679 5.929161 44 H 11.476595 6.866991 4.776778 5.185999 7.125672 45 H 4.587805 6.828831 5.989129 7.002172 6.638843 46 H 4.602080 5.586710 4.480781 5.947306 3.800356 47 H 2.673696 8.952657 7.783028 9.073828 8.134263 48 H 2.673157 8.063528 6.713532 8.309118 6.055085 36 37 38 39 40 36 H 0.000000 37 H 1.774261 0.000000 38 H 3.961659 4.800093 0.000000 39 H 3.090319 4.630081 2.394814 0.000000 40 H 4.979634 6.202375 5.991937 4.955590 0.000000 41 H 4.458556 6.228806 4.730797 2.502784 4.297053 42 H 6.203701 6.990892 4.581362 5.342493 4.207811 43 H 6.843906 5.658372 6.593070 8.269567 9.365250 44 H 7.148995 8.298332 3.770621 4.603872 6.609306 45 H 7.954468 6.669718 7.471395 9.246290 11.196835 46 H 5.515236 4.925182 4.350724 5.921656 9.467677 47 H 9.687737 8.463311 8.849532 10.687600 13.301388 48 H 7.822840 7.180783 6.453072 8.001360 11.902478 41 42 43 44 45 41 H 0.000000 42 H 6.123113 0.000000 43 H 10.430060 7.512566 0.000000 44 H 5.510044 4.167959 9.334274 0.000000 45 H 11.599990 9.305399 2.265801 10.379518 0.000000 46 H 8.397918 8.035280 4.774737 7.671375 4.294664 47 H 13.145641 11.270547 4.704503 11.657633 2.461893 48 H 10.443431 10.270292 6.324498 9.347297 4.958835 46 47 48 46 H 0.000000 47 H 4.958679 0.000000 48 H 2.485761 4.300615 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2892445 0.0616884 0.0598162 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3107.1673553674 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : TetraHydroFuran, Eps= 7.425700 Eps(inf)= 1.974025 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-44069.chk" B after Tr= 0.000423 0.000156 -0.000213 Rot= 1.000000 -0.000010 -0.000011 -0.000011 Ang= -0.00 deg. ExpMin= 1.17D-01 ExpMax= 2.19D+04 ExpMxC= 3.30D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 1009 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 1009 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= 41158848. Iteration 1 A*A^-1 deviation from unit magnitude is 4.22D-15 for 241. Iteration 1 A*A^-1 deviation from orthogonality is 3.79D-15 for 1344 232. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 241. Iteration 1 A^-1*A deviation from orthogonality is 3.66D-15 for 2570 213. Error on total polarization charges = 0.00946 SCF Done: E(RM062X) = -1794.87932379 A.U. after 10 cycles NFock= 10 Conv=0.84D-08 -V/T= 2.0070 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000029779 0.000043030 0.000009887 2 9 0.000001961 0.000004126 -0.000000238 3 9 0.000001748 0.000005602 0.000002136 4 8 0.000009102 -0.000006134 0.000005274 5 7 0.000113269 0.000093938 0.000066672 6 7 -0.000003037 0.000038117 -0.000006504 7 7 -0.000022049 -0.000018148 -0.000014627 8 7 0.000017545 0.000014012 0.000021257 9 7 -0.036002865 -0.010200782 0.016891752 10 6 -0.000014701 0.000021487 -0.000013166 11 6 0.000006059 0.000023501 -0.000016974 12 6 -0.000079545 -0.000067697 0.000010679 13 6 -0.000003701 0.000020626 0.000012504 14 6 0.000021975 0.000014591 -0.000013640 15 6 0.000024993 -0.000065840 -0.000011701 16 6 0.000000248 -0.000009437 0.000000840 17 6 -0.000000730 0.000006680 -0.000000726 18 6 0.000026272 -0.000052029 -0.000047561 19 6 0.000003854 -0.000003091 0.000002135 20 6 -0.000002809 0.000015356 0.000003153 21 6 -0.000077701 -0.000079113 -0.000067979 22 6 -0.000009980 -0.000003043 0.000026089 23 6 0.000000474 -0.000013884 -0.000002826 24 6 -0.000103790 -0.000023606 0.000038934 25 6 -0.000005924 -0.000007916 -0.000002141 26 6 0.000168148 0.000024831 -0.000006029 27 6 0.000105905 0.000027619 -0.000124384 28 6 -0.000011575 -0.000142008 0.000417385 29 6 -0.000376465 0.000045272 -0.000240484 30 6 0.000899493 0.000261489 -0.000414023 31 6 0.035229219 0.009982958 -0.016532833 32 1 -0.000012166 -0.000005293 -0.000014356 33 1 0.000000423 0.000008216 -0.000013100 34 1 0.000024651 -0.000000193 0.000009981 35 1 -0.000003119 0.000003845 -0.000003230 36 1 -0.000001591 -0.000010378 0.000008946 37 1 0.000004314 0.000001609 -0.000005417 38 1 -0.000005352 0.000002199 -0.000001930 39 1 0.000002628 -0.000012730 -0.000002001 40 1 -0.000002736 0.000004314 -0.000000859 41 1 0.000001114 -0.000004105 -0.000000502 42 1 0.000028026 0.000026068 0.000029203 43 1 0.000000893 -0.000004285 0.000004086 44 1 0.000001216 0.000002667 0.000007223 45 1 0.000017473 0.000016438 -0.000008381 46 1 0.000011383 0.000017573 -0.000007073 47 1 -0.000008935 -0.000004183 -0.000008230 48 1 -0.000003394 0.000007731 0.000012779 ------------------------------------------------------------------- Cartesian Forces: Max 0.036002865 RMS 0.004788065 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.041056587 RMS 0.002547072 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 -- RFO/linear search Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 63 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 -1 0 0 0 -1 0 0 -1 0 -1 -1 0 0 -1 0 -1 0 0 -1 ITU= -1 0 -1 0 0 -1 -1 0 0 -1 0 -1 -1 0 0 -1 0 0 -1 -1 ITU= -1 0 -1 0 0 -1 -1 0 -1 -1 0 0 0 0 0 -1 0 0 0 0 ITU= 0 -1 1 1 0 1 0 0 0 Use linear search instead of GDIIS. Skip linear search -- no minimum in search direction. Steepest descent instead of Quadratic search. Steepest descent step scaled to max of 0.05000. Iteration 1 RMS(Cart)= 0.00314360 RMS(Int)= 0.00000022 Iteration 2 RMS(Cart)= 0.00000040 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29789 0.00002 0.00000 0.00003 0.00003 3.29792 R2 3.24214 -0.00004 0.00000 -0.00005 -0.00005 3.24209 R3 2.55466 -0.00000 0.00000 -0.00000 -0.00000 2.55466 R4 2.53213 -0.00000 0.00000 -0.00000 -0.00000 2.53213 R5 2.65867 -0.00000 0.00000 -0.00000 -0.00000 2.65866 R6 1.83932 0.00000 0.00000 0.00000 0.00000 1.83932 R7 2.54911 0.00000 0.00000 0.00000 0.00000 2.54911 R8 2.74120 -0.00000 0.00000 -0.00000 -0.00000 2.74120 R9 2.53552 0.00000 0.00000 0.00000 0.00000 2.53552 R10 2.44881 -0.00002 0.00000 -0.00003 -0.00003 2.44878 R11 2.60883 -0.00002 0.00000 -0.00002 -0.00002 2.60880 R12 2.49836 -0.00000 0.00000 -0.00000 -0.00000 2.49836 R13 2.49887 -0.00000 0.00000 -0.00000 -0.00000 2.49887 R14 2.56131 0.00000 0.00000 0.00000 0.00000 2.56131 R15 2.22104 -0.04106 0.00000 -0.05000 -0.05000 2.17104 R16 2.93977 0.00000 0.00000 0.00000 0.00000 2.93977 R17 2.92470 0.00000 0.00000 0.00000 0.00000 2.92470 R18 2.89476 -0.00001 0.00000 -0.00001 -0.00001 2.89475 R19 2.89269 0.00000 0.00000 0.00000 0.00000 2.89269 R20 2.84860 -0.00000 0.00000 -0.00001 -0.00001 2.84859 R21 2.06945 0.00000 0.00000 0.00000 0.00000 2.06945 R22 2.06504 0.00000 0.00000 0.00000 0.00000 2.06504 R23 2.05970 -0.00000 0.00000 -0.00000 -0.00000 2.05970 R24 2.63334 -0.00000 0.00000 -0.00000 -0.00000 2.63334 R25 2.63704 -0.00000 0.00000 -0.00000 -0.00000 2.63704 R26 2.06067 -0.00000 0.00000 -0.00000 -0.00000 2.06067 R27 2.06425 -0.00000 0.00000 -0.00000 -0.00000 2.06425 R28 2.06363 0.00000 0.00000 0.00000 0.00000 2.06363 R29 2.61507 -0.00000 0.00000 -0.00000 -0.00000 2.61507 R30 2.63055 -0.00000 0.00000 -0.00000 -0.00000 2.63055 R31 2.04781 0.00000 0.00000 0.00000 0.00000 2.04781 R32 2.58573 0.00001 0.00000 0.00002 0.00002 2.58574 R33 2.78757 -0.00008 0.00000 -0.00010 -0.00010 2.78747 R34 2.62052 0.00000 0.00000 0.00000 0.00000 2.62052 R35 2.04592 -0.00000 0.00000 -0.00000 -0.00000 2.04592 R36 2.61806 0.00000 0.00000 0.00000 0.00000 2.61806 R37 2.04693 -0.00000 0.00000 -0.00000 -0.00000 2.04693 R38 2.04314 0.00000 0.00000 0.00000 0.00000 2.04314 R39 2.04065 0.00000 0.00000 0.00001 0.00001 2.04065 R40 2.64778 0.00013 0.00000 0.00015 0.00015 2.64793 R41 2.64690 0.00012 0.00000 0.00015 0.00015 2.64705 R42 2.04175 -0.00000 0.00000 -0.00000 -0.00000 2.04175 R43 2.61880 -0.00016 0.00000 -0.00019 -0.00019 2.61861 R44 2.04953 -0.00001 0.00000 -0.00002 -0.00002 2.04952 R45 2.62082 -0.00015 0.00000 -0.00019 -0.00019 2.62063 R46 2.04767 -0.00001 0.00000 -0.00001 -0.00001 2.04766 R47 2.64560 0.00030 0.00000 0.00037 0.00037 2.64597 R48 2.04868 -0.00001 0.00000 -0.00001 -0.00001 2.04867 R49 2.64361 0.00031 0.00000 0.00038 0.00038 2.64399 R50 2.04887 -0.00001 0.00000 -0.00001 -0.00001 2.04885 R51 2.71823 -0.00088 0.00000 -0.00107 -0.00107 2.71716 A1 1.56069 0.00001 0.00000 0.00001 0.00001 1.56070 A2 1.87653 -0.00000 0.00000 -0.00000 -0.00000 1.87653 A3 2.09763 -0.00000 0.00000 -0.00000 -0.00000 2.09762 A4 1.91311 0.00000 0.00000 0.00000 0.00000 1.91311 A5 2.26418 -0.00000 0.00000 -0.00000 -0.00000 2.26418 A6 1.95080 -0.00002 0.00000 -0.00003 -0.00003 1.95077 A7 1.79291 -0.00000 0.00000 -0.00000 -0.00000 1.79290 A8 1.79178 0.00000 0.00000 0.00000 0.00000 1.79178 A9 1.87144 -0.00001 0.00000 -0.00001 -0.00001 1.87143 A10 1.90155 -0.00000 0.00000 -0.00001 -0.00001 1.90154 A11 1.92967 0.00001 0.00000 0.00001 0.00001 1.92968 A12 1.92144 0.00000 0.00000 0.00000 0.00000 1.92144 A13 1.91079 0.00000 0.00000 0.00000 0.00000 1.91079 A14 1.92814 0.00001 0.00000 0.00001 0.00001 1.92814 A15 1.94037 0.00000 0.00000 0.00000 0.00000 1.94037 A16 1.94830 0.00000 0.00000 0.00000 0.00000 1.94830 A17 1.85794 0.00000 0.00000 0.00000 0.00000 1.85794 A18 1.92053 -0.00000 0.00000 -0.00000 -0.00000 1.92052 A19 1.91224 0.00000 0.00000 0.00000 0.00000 1.91224 A20 1.88234 -0.00000 0.00000 -0.00000 -0.00000 1.88233 A21 1.92768 0.00000 0.00000 0.00000 0.00000 1.92768 A22 1.89959 -0.00001 0.00000 -0.00001 -0.00001 1.89958 A23 1.87770 0.00001 0.00000 0.00001 0.00001 1.87771 A24 1.89380 -0.00002 0.00000 -0.00002 -0.00002 1.89378 A25 1.95275 0.00002 0.00000 0.00002 0.00002 1.95277 A26 1.91173 -0.00000 0.00000 -0.00000 -0.00000 1.91173 A27 2.13276 -0.00001 0.00000 -0.00001 -0.00001 2.13275 A28 2.11510 0.00000 0.00000 0.00000 0.00000 2.11511 A29 2.03532 0.00000 0.00000 0.00000 0.00000 2.03533 A30 1.91670 0.00000 0.00000 0.00000 0.00000 1.91670 A31 1.92917 -0.00000 0.00000 -0.00000 -0.00000 1.92917 A32 1.91896 0.00000 0.00000 0.00000 0.00000 1.91896 A33 1.90335 0.00000 0.00000 0.00001 0.00001 1.90335 A34 1.89923 -0.00000 0.00000 -0.00000 -0.00000 1.89923 A35 1.89599 -0.00000 0.00000 -0.00000 -0.00000 1.89599 A36 1.98862 0.00001 0.00000 0.00001 0.00001 1.98863 A37 2.11411 -0.00000 0.00000 -0.00000 -0.00000 2.11411 A38 2.18045 -0.00001 0.00000 -0.00001 -0.00001 2.18044 A39 2.07465 -0.00000 0.00000 -0.00000 -0.00000 2.07465 A40 2.04847 0.00000 0.00000 0.00001 0.00001 2.04848 A41 2.16003 -0.00000 0.00000 -0.00000 -0.00000 2.16002 A42 2.12735 -0.00000 0.00000 -0.00000 -0.00000 2.12734 A43 2.06261 0.00000 0.00000 0.00000 0.00000 2.06261 A44 2.09319 0.00000 0.00000 0.00000 0.00000 2.09319 A45 2.00318 0.00003 0.00000 0.00004 0.00004 2.00322 A46 2.07568 -0.00002 0.00000 -0.00002 -0.00002 2.07566 A47 2.20430 -0.00001 0.00000 -0.00001 -0.00001 2.20429 A48 2.04235 -0.00000 0.00000 -0.00000 -0.00000 2.04235 A49 2.11487 0.00000 0.00000 0.00000 0.00000 2.11487 A50 2.12597 -0.00000 0.00000 -0.00000 -0.00000 2.12597 A51 2.06722 -0.00000 0.00000 -0.00000 -0.00000 2.06722 A52 2.12493 -0.00000 0.00000 -0.00000 -0.00000 2.12493 A53 2.09104 0.00000 0.00000 0.00000 0.00000 2.09104 A54 1.92543 -0.00000 0.00000 -0.00000 -0.00000 1.92543 A55 2.13950 -0.00000 0.00000 -0.00000 -0.00000 2.13950 A56 2.21824 0.00000 0.00000 0.00000 0.00000 2.21824 A57 1.92145 -0.00002 0.00000 -0.00002 -0.00002 1.92143 A58 2.10985 0.00001 0.00000 0.00001 0.00001 2.10986 A59 2.25185 0.00001 0.00000 0.00002 0.00002 2.25186 A60 2.06682 -0.00000 0.00000 -0.00000 -0.00000 2.06682 A61 2.08226 -0.00000 0.00000 -0.00000 -0.00000 2.08226 A62 2.13411 0.00000 0.00000 0.00000 0.00000 2.13411 A63 2.11855 -0.00004 0.00000 -0.00004 -0.00004 2.11850 A64 2.08482 -0.00006 0.00000 -0.00007 -0.00007 2.08475 A65 2.07982 0.00009 0.00000 0.00011 0.00011 2.07993 A66 2.00136 0.00000 0.00000 0.00000 0.00000 2.00136 A67 2.12467 -0.00000 0.00000 -0.00000 -0.00000 2.12467 A68 2.15714 0.00000 0.00000 0.00000 0.00000 2.15714 A69 2.10631 0.00001 0.00000 0.00001 0.00001 2.10632 A70 2.09972 0.00001 0.00000 0.00002 0.00002 2.09973 A71 2.07709 -0.00002 0.00000 -0.00003 -0.00003 2.07706 A72 2.10537 0.00001 0.00000 0.00001 0.00001 2.10538 A73 2.07627 0.00001 0.00000 0.00001 0.00001 2.07629 A74 2.10154 -0.00002 0.00000 -0.00003 -0.00003 2.10151 A75 2.08716 -0.00009 0.00000 -0.00011 -0.00011 2.08705 A76 2.10295 0.00005 0.00000 0.00006 0.00006 2.10301 A77 2.09305 0.00005 0.00000 0.00006 0.00006 2.09311 A78 2.08784 -0.00009 0.00000 -0.00011 -0.00011 2.08773 A79 2.10325 0.00005 0.00000 0.00006 0.00006 2.10331 A80 2.09209 0.00005 0.00000 0.00006 0.00006 2.09215 A81 2.09984 0.00007 0.00000 0.00009 0.00009 2.09993 A82 2.09105 -0.00004 0.00000 -0.00005 -0.00005 2.09100 A83 2.09229 -0.00003 0.00000 -0.00004 -0.00004 2.09225 A84 3.14145 -0.00001 0.00000 -0.00001 -0.00001 3.14144 A85 3.14192 -0.00002 0.00000 -0.00003 -0.00003 3.14189 D1 0.00671 -0.00002 0.00000 -0.00002 -0.00002 0.00669 D2 -3.13763 0.00000 0.00000 0.00001 0.00001 -3.13762 D3 -0.00655 0.00002 0.00000 0.00002 0.00002 -0.00653 D4 3.12727 -0.00001 0.00000 -0.00001 -0.00001 3.12726 D5 -2.89374 -0.00000 0.00000 -0.00000 -0.00000 -2.89374 D6 -0.81463 -0.00001 0.00000 -0.00001 -0.00001 -0.81464 D7 1.30747 0.00000 0.00000 0.00000 0.00000 1.30747 D8 3.03060 -0.00001 0.00000 -0.00001 -0.00001 3.03059 D9 0.01382 0.00001 0.00000 0.00002 0.00002 0.01384 D10 -1.02299 0.00004 0.00000 0.00005 0.00005 -1.02294 D11 1.05433 0.00001 0.00000 0.00002 0.00002 1.05435 D12 3.12434 0.00001 0.00000 0.00001 0.00001 3.12436 D13 1.96553 0.00001 0.00000 0.00002 0.00002 1.96555 D14 -2.24033 -0.00001 0.00000 -0.00002 -0.00002 -2.24035 D15 -0.17032 -0.00002 0.00000 -0.00002 -0.00002 -0.17034 D16 -0.01950 -0.00002 0.00000 -0.00003 -0.00003 -0.01953 D17 3.12725 0.00002 0.00000 0.00002 0.00002 3.12727 D18 -3.02072 0.00000 0.00000 0.00000 0.00000 -3.02071 D19 0.12604 0.00004 0.00000 0.00005 0.00005 0.12609 D20 -0.00480 0.00001 0.00000 0.00002 0.00002 -0.00479 D21 3.13965 -0.00001 0.00000 -0.00001 -0.00001 3.13964 D22 -0.00047 -0.00000 0.00000 -0.00000 -0.00000 -0.00047 D23 -3.13642 0.00003 0.00000 0.00003 0.00003 -3.13639 D24 -0.00407 0.00000 0.00000 0.00000 0.00000 -0.00407 D25 3.13232 -0.00001 0.00000 -0.00001 -0.00001 3.13231 D26 0.01569 0.00002 0.00000 0.00003 0.00003 0.01572 D27 -3.13135 -0.00002 0.00000 -0.00003 -0.00003 -3.13138 D28 -0.00712 -0.00001 0.00000 -0.00002 -0.00002 -0.00714 D29 3.13979 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0.00001 1.25880 D48 -3.04253 0.00001 0.00000 0.00001 0.00001 -3.04252 D49 0.10008 0.00001 0.00000 0.00001 0.00001 0.10009 D50 1.18262 0.00002 0.00000 0.00002 0.00002 1.18264 D51 -1.95796 0.00002 0.00000 0.00003 0.00003 -1.95793 D52 -0.93620 0.00001 0.00000 0.00001 0.00001 -0.93619 D53 2.20641 0.00001 0.00000 0.00002 0.00002 2.20643 D54 1.10785 -0.00001 0.00000 -0.00001 -0.00001 1.10784 D55 -0.99295 -0.00001 0.00000 -0.00001 -0.00001 -0.99296 D56 -3.08606 -0.00001 0.00000 -0.00001 -0.00001 -3.08606 D57 -1.05981 -0.00001 0.00000 -0.00001 -0.00001 -1.05981 D58 3.12258 -0.00001 0.00000 -0.00001 -0.00001 3.12257 D59 1.02947 -0.00001 0.00000 -0.00001 -0.00001 1.02946 D60 -3.12656 -0.00000 0.00000 -0.00000 -0.00000 -3.12656 D61 1.05582 -0.00001 0.00000 -0.00001 -0.00001 1.05582 D62 -1.03729 -0.00000 0.00000 -0.00000 -0.00000 -1.03729 D63 1.85877 -0.00001 0.00000 -0.00001 -0.00001 1.85876 D64 -1.28588 0.00002 0.00000 0.00002 0.00002 -1.28586 D65 -2.26136 -0.00001 0.00000 -0.00001 -0.00001 -2.26137 D66 0.87718 0.00002 0.00000 0.00002 0.00002 0.87720 D67 -0.17629 -0.00001 0.00000 -0.00001 -0.00001 -0.17630 D68 2.96225 0.00002 0.00000 0.00002 0.00002 2.96227 D69 0.00765 0.00001 0.00000 0.00001 0.00001 0.00765 D70 3.14055 0.00000 0.00000 0.00000 0.00000 3.14055 D71 -3.13492 0.00000 0.00000 0.00000 0.00000 -3.13492 D72 -0.00202 -0.00000 0.00000 -0.00000 -0.00000 -0.00202 D73 3.14043 -0.00000 0.00000 -0.00000 -0.00000 3.14042 D74 0.00762 0.00001 0.00000 0.00001 0.00001 0.00762 D75 -0.00020 0.00000 0.00000 0.00000 0.00000 -0.00020 D76 -3.13301 0.00001 0.00000 0.00001 0.00001 -3.13300 D77 3.13574 -0.00000 0.00000 -0.00000 -0.00000 3.13574 D78 -0.00407 -0.00000 0.00000 -0.00000 -0.00000 -0.00407 D79 0.00272 0.00000 0.00000 0.00000 0.00000 0.00272 D80 -3.13710 0.00001 0.00000 0.00001 0.00001 -3.13709 D81 0.00155 0.00000 0.00000 0.00000 0.00000 0.00155 D82 -3.13998 0.00001 0.00000 0.00001 0.00001 -3.13997 D83 3.13421 -0.00001 0.00000 -0.00001 -0.00001 3.13420 D84 -0.00731 -0.00000 0.00000 -0.00000 -0.00000 -0.00732 D85 0.00546 -0.00001 0.00000 -0.00001 -0.00001 0.00545 D86 -3.12754 0.00001 0.00000 0.00001 0.00001 -3.12753 D87 3.14093 -0.00004 0.00000 -0.00005 -0.00005 3.14088 D88 0.00793 -0.00002 0.00000 -0.00002 -0.00002 0.00790 D89 -2.96512 -0.00001 0.00000 -0.00002 -0.00002 -2.96514 D90 0.17573 0.00000 0.00000 0.00000 0.00000 0.17573 D91 0.18283 0.00002 0.00000 0.00002 0.00002 0.18285 D92 -2.95951 0.00003 0.00000 0.00004 0.00004 -2.95947 D93 3.14089 0.00000 0.00000 0.00000 0.00000 3.14089 D94 -0.00123 -0.00000 0.00000 -0.00000 -0.00000 -0.00124 D95 -0.00249 -0.00000 0.00000 -0.00000 -0.00000 -0.00249 D96 3.13857 -0.00000 0.00000 -0.00001 -0.00001 3.13856 D97 3.14025 -0.00000 0.00000 -0.00000 -0.00000 3.14025 D98 -0.00080 0.00000 0.00000 0.00000 0.00000 -0.00080 D99 -0.00141 -0.00001 0.00000 -0.00001 -0.00001 -0.00142 D100 3.14072 -0.00000 0.00000 -0.00001 -0.00001 3.14071 D101 -3.13436 0.00001 0.00000 0.00002 0.00002 -3.13434 D102 0.02028 0.00001 0.00000 0.00001 0.00001 0.02029 D103 0.00797 -0.00000 0.00000 -0.00000 -0.00000 0.00797 D104 -3.12057 -0.00001 0.00000 -0.00001 -0.00001 -3.12058 D105 3.13633 -0.00002 0.00000 -0.00003 -0.00003 3.13630 D106 -0.00330 -0.00001 0.00000 -0.00001 -0.00001 -0.00331 D107 -0.00599 -0.00001 0.00000 -0.00001 -0.00001 -0.00600 D108 3.13757 0.00001 0.00000 0.00001 0.00001 3.13758 D109 -0.00456 0.00001 0.00000 0.00001 0.00001 -0.00455 D110 -3.13955 0.00000 0.00000 0.00000 0.00000 -3.13955 D111 3.12414 0.00002 0.00000 0.00002 0.00002 3.12416 D112 -0.01084 0.00001 0.00000 0.00001 0.00001 -0.01084 D113 0.00065 0.00001 0.00000 0.00001 0.00001 0.00066 D114 -3.13948 0.00001 0.00000 0.00002 0.00002 -3.13947 D115 3.14025 -0.00001 0.00000 -0.00001 -0.00001 3.14024 D116 0.00012 -0.00001 0.00000 -0.00001 -0.00001 0.00011 D117 -0.00089 -0.00000 0.00000 -0.00001 -0.00001 -0.00090 D118 -3.13918 -0.00001 0.00000 -0.00001 -0.00001 -3.13919 D119 3.13413 0.00000 0.00000 0.00000 0.00000 3.13414 D120 -0.00415 -0.00000 0.00000 -0.00000 -0.00000 -0.00416 D121 0.00284 -0.00001 0.00000 -0.00001 -0.00001 0.00283 D122 3.14112 0.00000 0.00000 0.00000 0.00000 3.14113 D123 -3.14020 -0.00001 0.00000 -0.00001 -0.00001 -3.14021 D124 -0.00192 -0.00000 0.00000 -0.00000 -0.00000 -0.00192 Item Value Threshold Converged? Maximum Force 0.041057 0.000002 NO RMS Force 0.002547 0.000001 NO Maximum Displacement 0.044550 0.000006 NO RMS Displacement 0.003144 0.000004 NO Predicted change in Energy=-1.979888D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.756305 -1.547421 2.614033 2 9 0 -3.556456 -0.927738 1.739380 3 9 0 -6.937057 -0.988509 -1.495032 4 8 0 -0.783389 0.309842 -1.219701 5 7 0 -2.206035 2.003380 0.788434 6 7 0 1.569531 -1.035880 0.239760 7 7 0 -1.994373 2.745300 -0.318081 8 7 0 -3.832029 3.465194 0.770752 9 7 0 8.688626 0.767615 -1.733780 10 6 0 -1.506614 -0.178524 -0.116150 11 6 0 -0.866570 -1.537196 0.289352 12 6 0 -1.389394 0.833210 1.049177 13 6 0 -2.975926 -0.397356 -0.489997 14 6 0 -0.778955 -2.486473 -0.908305 15 6 0 0.498802 -1.348091 0.899500 16 6 0 -3.934677 -0.766232 0.451587 17 6 0 -3.419216 -0.235711 -1.803265 18 6 0 2.668704 -0.929637 1.068231 19 6 0 -5.269651 -0.971102 0.150137 20 6 0 -4.750496 -0.432108 -2.159440 21 6 0 -3.310383 2.435585 1.416033 22 6 0 2.414819 -1.169074 2.391297 23 6 0 -5.650973 -0.796510 -1.171644 24 6 0 3.973590 -0.572948 0.480125 25 6 0 -2.993396 3.610558 -0.284064 26 6 0 5.156839 -0.653869 1.226322 27 6 0 4.034543 -0.144835 -0.852212 28 6 0 6.373912 -0.307019 0.661860 29 6 0 5.247404 0.202545 -1.427930 30 6 0 6.420617 0.123375 -0.669718 31 6 0 7.681250 0.481649 -1.261227 32 1 0 -1.518914 -1.971293 1.054381 33 1 0 -0.345200 1.143707 1.135210 34 1 0 -1.721113 0.404175 1.994623 35 1 0 -0.118030 -2.065154 -1.666441 36 1 0 -1.767636 -2.644479 -1.345094 37 1 0 -0.379763 -3.451838 -0.590129 38 1 0 -1.022052 1.246365 -1.335164 39 1 0 -2.693089 0.043022 -2.557819 40 1 0 -5.980332 -1.253320 0.916576 41 1 0 -5.091877 -0.307455 -3.179843 42 1 0 -3.681412 1.978385 2.322818 43 1 0 3.093791 -1.137740 3.230419 44 1 0 -3.113393 4.370183 -1.042972 45 1 0 5.133477 -1.001590 2.253362 46 1 0 3.117951 -0.087115 -1.427251 47 1 0 7.287745 -0.372596 1.241433 48 1 0 5.292095 0.535538 -2.458766 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.443977 0.000000 3 F 8.739829 4.679058 0.000000 4 O 4.529635 4.240007 6.295168 0.000000 5 N 4.971565 3.364430 6.045510 2.987406 0.000000 6 N 2.561286 5.341937 8.681807 3.078510 4.877811 7 N 5.881409 4.490485 6.305289 2.865459 1.348932 8 N 7.041080 4.506888 5.883064 4.817920 2.186566 9 N 9.337269 12.840525 15.725868 9.496995 11.250880 10 C 3.801129 2.864640 5.661016 1.406904 2.463364 11 C 2.835131 3.116008 6.351055 2.386568 3.818236 12 C 3.566540 2.876365 6.369318 2.406026 1.450581 13 C 4.988707 2.363989 4.129178 2.416571 2.826775 14 C 3.955465 4.141787 6.364775 2.813603 5.007420 15 C 1.745183 4.162597 7.820171 2.980565 4.308229 16 C 5.224149 1.351868 3.585111 3.725822 3.282136 17 C 6.218367 3.612212 3.610667 2.754226 3.633489 18 C 2.535435 6.261235 9.942054 4.322949 5.695960 19 C 6.535677 2.337223 2.342461 4.862490 4.317489 20 C 7.372573 4.107576 2.352035 4.143855 4.593022 21 C 5.817000 3.387779 5.775074 4.225112 1.341741 22 C 1.715642 6.011602 10.128857 5.045298 5.829745 23 C 7.479868 3.588633 1.339946 4.991963 4.852720 24 C 3.981719 7.642852 11.095772 5.128116 6.702259 25 C 7.004568 5.000749 6.178213 4.080964 2.086434 26 C 4.699880 8.732682 12.400809 6.496004 7.839938 27 C 4.972821 8.059314 11.022749 4.853272 6.800835 28 C 6.075120 10.007925 13.501797 7.426154 8.886476 29 C 6.290454 9.424295 12.242720 6.035341 7.981793 30 C 6.757146 10.317489 13.429255 7.227376 8.948729 31 C 8.190826 11.716486 14.693908 8.466485 10.211522 32 H 2.790843 2.389520 6.068084 3.303939 4.042386 33 H 3.262269 3.868859 7.410607 2.536325 2.078941 34 H 3.214031 2.282022 6.428323 3.349642 2.060946 35 H 4.399428 4.971529 6.905626 2.506569 5.190293 36 H 4.821670 3.957405 5.430252 3.116484 5.132907 37 H 3.896679 4.678576 7.062928 3.835298 5.915666 38 H 5.154023 4.539025 6.325148 0.973329 2.546478 39 H 6.416844 4.489288 4.494979 2.347064 3.908662 40 H 6.953426 2.580346 2.607931 5.832269 4.986766 41 H 8.325128 5.190475 2.589809 4.773498 5.423585 42 H 5.675337 2.966743 5.829036 4.871552 2.128779 43 H 2.451858 6.818583 11.089187 6.077136 6.627072 44 H 7.960294 6.000480 6.598511 4.684711 3.127156 45 H 4.425794 8.705433 12.639162 6.985079 8.065004 46 H 4.903248 7.435180 10.095558 3.926972 6.133861 47 H 6.776721 10.869812 14.498709 8.465584 9.797056 48 H 7.116558 9.902649 12.361377 6.204654 8.301856 6 7 8 9 10 6 N 0.000000 7 N 5.225889 0.000000 8 N 7.051133 2.254060 0.000000 9 N 7.604536 10.956363 13.050534 0.000000 10 C 3.213161 2.971098 4.412576 10.366042 0.000000 11 C 2.487642 4.469976 5.835204 10.035287 1.555660 12 C 3.592199 2.427236 3.601573 10.455412 1.547686 13 C 4.647735 3.296860 4.152312 11.788381 1.531838 14 C 2.989591 5.403429 6.896581 10.045177 2.546297 15 C 1.295837 4.945126 6.476140 8.859097 2.533994 16 C 5.514878 4.085097 4.244687 12.902569 2.561877 17 C 5.449938 3.622482 4.526884 12.149540 2.551015 18 C 1.380520 6.096828 7.852552 6.853567 4.404568 19 C 6.840076 4.975773 4.704534 14.191750 3.854806 20 C 6.787005 4.591595 4.961711 13.499278 3.842149 21 C 6.103135 2.198854 1.322346 12.517175 3.526291 22 C 2.315462 6.488761 7.945170 7.754204 4.758794 23 C 7.361048 5.161755 5.024299 14.435601 4.321074 24 C 2.459996 6.874916 8.793108 5.378666 5.526640 25 C 6.533305 1.322073 1.355387 12.110064 4.073801 26 C 3.740055 8.067177 9.898180 4.822483 6.813941 27 C 2.839480 6.707160 8.806207 4.823922 5.589932 28 C 4.877652 8.961313 10.881300 3.500261 7.919881 29 C 4.223936 7.755043 9.895210 3.500694 6.890772 30 C 5.069918 8.821009 10.879314 2.586723 7.952269 31 C 6.473714 9.981549 12.065906 1.148864 9.282450 32 H 3.328227 4.935175 5.914925 10.930202 2.141101 33 H 3.036220 2.719728 4.204772 9.485914 2.159416 34 H 3.997705 3.302141 3.914546 11.063261 2.200207 35 H 2.746064 5.336591 7.093550 9.251287 2.809082 36 H 4.029396 5.491437 6.787240 11.005765 2.767557 37 H 3.213302 6.409796 7.849553 10.067144 3.494143 38 H 3.795436 2.055886 4.153800 9.730641 1.936777 39 H 5.211565 3.578678 4.907936 11.434488 2.723703 40 H 7.583257 5.779378 5.186603 15.042835 4.715491 41 H 7.523207 5.206105 5.606006 13.897811 4.717727 42 H 6.402916 3.226237 2.154576 13.074395 3.915427 43 H 3.358242 7.318419 8.672022 7.718538 5.769172 44 H 7.266409 2.101885 2.150590 12.358938 4.912379 45 H 4.093591 8.453268 10.125740 5.627297 7.098087 46 H 2.465093 5.948839 8.108782 5.644195 4.807697 47 H 5.843053 9.915193 11.772831 3.480581 8.900643 48 H 4.858897 7.909373 10.112483 3.480788 7.226353 11 12 13 14 15 11 C 0.000000 12 C 2.543522 0.000000 13 C 2.521112 2.529908 0.000000 14 C 1.530747 3.901880 3.060404 0.000000 15 C 1.507409 2.888904 3.861132 2.489324 0.000000 16 C 3.167646 3.064929 1.393504 3.842800 4.493876 17 C 3.548086 3.660491 1.395460 3.582996 4.888067 18 C 3.670687 4.424496 5.879903 4.268113 2.216315 19 C 4.441505 4.372666 2.449516 4.856233 5.829126 20 C 4.722572 4.815938 2.436667 4.643155 6.144206 21 C 4.798397 2.528317 3.430797 6.003109 5.393783 22 C 3.914230 4.503606 6.160969 4.777353 2.434877 23 C 5.057038 5.074355 2.789236 5.163514 6.512573 24 C 4.938959 5.573392 7.019099 5.308107 3.584812 25 C 5.599246 3.473328 4.013239 6.516686 6.179358 26 C 6.159516 6.715352 8.315853 6.568768 4.720812 27 C 5.221374 5.830175 7.024361 5.353146 4.125262 28 C 7.353685 7.856149 9.420957 7.640612 5.971367 29 C 6.584560 7.112024 8.298359 6.619503 5.510955 30 C 7.535278 8.028372 9.412677 7.661728 6.300441 31 C 8.918815 9.366865 10.721141 8.972701 7.720379 32 H 1.095107 2.807497 2.642965 2.159881 2.117438 33 H 2.859116 1.092772 3.454981 4.188353 2.641393 34 H 2.721601 1.089944 2.896609 4.203629 3.032780 35 H 2.159671 4.170307 3.511857 1.090459 2.734724 36 H 2.170117 4.239094 2.690858 1.092355 3.443191 37 H 2.162481 4.697693 4.009981 1.092026 2.723347 38 H 3.226676 2.447594 2.689564 3.765021 3.746722 39 H 3.733584 3.915921 2.133031 3.575353 4.906773 40 H 5.159899 5.044591 3.426014 5.648467 6.479849 41 H 5.603642 5.735338 3.423537 5.339410 6.998547 42 H 4.941420 2.861282 3.748838 6.228914 5.528605 43 H 4.949131 5.361102 7.157593 5.826343 3.494481 44 H 6.459135 4.456392 4.801470 7.244409 7.037031 45 H 6.335991 6.882181 8.582164 6.867159 4.840787 46 H 4.574480 5.224544 6.173333 4.605660 3.723409 47 H 8.291900 8.762629 10.408718 8.611707 6.867187 48 H 7.055319 7.552256 8.550235 6.956588 6.148306 16 17 18 19 20 16 C 0.000000 17 C 2.373081 0.000000 18 C 6.634123 6.766816 0.000000 19 C 1.383835 2.789389 7.991377 0.000000 20 C 2.755842 1.392027 8.106166 2.427794 0.000000 21 C 3.401694 4.184680 6.869874 4.128769 4.804331 22 C 6.651379 7.245791 1.368317 8.007064 8.520215 23 C 2.362514 2.386248 8.616948 1.386721 1.385420 24 C 7.910680 7.744752 1.475067 9.257695 9.115745 25 C 4.536902 4.157292 7.382510 5.134342 4.790363 26 C 9.125157 9.105052 2.508357 10.486682 10.472241 27 C 8.099042 7.514737 2.483854 9.394436 8.886409 28 C 10.320954 10.098876 3.779068 11.673707 11.477275 29 C 9.422405 8.685807 3.763289 10.699354 10.044694 30 C 10.453748 9.911418 4.266867 11.769979 11.283688 31 C 11.807654 11.136820 5.704710 13.108328 12.497602 32 H 2.766124 3.845716 4.315250 3.985733 4.810494 33 H 4.123051 4.470683 3.658806 5.449128 5.722285 34 H 2.941203 4.209153 4.680572 4.229142 5.208913 35 H 4.554123 3.776694 4.066168 5.571005 4.936560 36 H 3.384072 2.956316 5.333473 4.159329 3.801999 37 H 4.575485 4.588404 4.290082 5.532906 5.539388 38 H 3.965653 2.856933 4.912533 5.016510 4.171091 39 H 3.354543 1.083653 6.545467 3.873002 2.148808 40 H 2.153642 3.872000 8.656419 1.082656 3.413029 41 H 3.838864 2.167466 8.869040 3.400117 1.083191 42 H 3.331452 4.689940 7.096095 3.992809 5.200390 43 H 7.566986 8.280755 2.213383 8.914206 9.543654 44 H 5.412114 4.678229 8.122679 5.882371 5.195056 45 H 9.248416 9.496913 2.735839 10.613650 10.839283 46 H 7.330129 6.549658 2.671908 8.580294 7.909967 47 H 11.257066 11.132293 4.655731 12.618927 12.509545 48 H 9.762073 8.769917 4.633424 10.983024 10.093541 21 22 23 24 25 21 C 0.000000 22 C 6.835396 0.000000 23 C 4.756140 8.825551 0.000000 24 C 7.936212 2.537264 9.767831 0.000000 25 C 2.090783 7.697482 5.222332 8.162389 0.000000 26 C 9.015241 3.023454 11.071557 1.401226 9.321638 27 C 8.108726 3.767349 9.712668 1.400757 7.988597 28 C 10.093376 4.405509 12.173709 2.421837 10.197483 29 C 9.290334 4.948876 10.947073 2.421707 8.990760 30 C 10.217096 5.204485 12.116988 2.791944 10.046533 31 C 11.480488 6.618241 13.393651 4.229802 11.166602 32 H 4.770820 4.231448 4.838307 5.696730 5.926431 33 H 3.246555 3.813714 6.102232 4.693399 3.887497 34 H 2.643326 4.442791 5.187552 5.973116 4.134248 35 H 6.320555 4.866572 5.698046 4.855490 6.510945 36 H 5.984224 5.799169 4.304112 6.370584 6.461715 37 H 6.875679 4.680769 5.930816 5.327770 7.536722 38 H 3.770913 5.615420 5.062310 5.617973 3.252754 39 H 4.679413 7.214822 3.372739 7.352084 4.241162 40 H 4.581059 8.524110 2.162827 9.986689 5.832720 41 H 5.640928 9.387783 2.141174 9.780008 5.304713 42 H 1.081181 6.861138 4.877549 8.276707 3.151696 43 H 7.554740 1.079866 9.796198 2.942304 8.482439 44 H 3.134994 8.546268 5.757655 8.773807 1.080450 45 H 9.155002 2.727303 11.317115 2.161814 9.682794 46 H 7.468049 4.030674 8.801284 2.146214 7.233825 47 H 10.965249 5.069711 13.168639 3.406369 11.130791 48 H 9.624286 5.891309 11.098728 3.406505 9.101342 26 27 28 29 30 26 C 0.000000 27 C 2.416396 0.000000 28 C 1.385709 2.791303 0.000000 29 C 2.790466 1.386779 2.428148 0.000000 30 C 2.407532 2.408027 1.400186 1.399137 0.000000 31 C 3.721552 3.722667 2.455482 2.455463 1.437859 32 H 6.806676 6.149140 8.075926 7.527980 8.390251 33 H 5.788956 4.979190 6.890221 6.223560 7.076379 34 H 7.001140 6.444645 8.234773 7.766257 8.571192 35 H 6.179324 4.646983 7.117397 5.829857 6.966852 36 H 7.650036 6.336910 8.704964 7.571208 8.669754 37 H 6.463906 5.521870 7.554435 6.761762 7.683336 38 H 6.953473 5.266672 7.816739 6.356433 7.556273 39 H 8.742239 6.943012 9.628052 8.022065 9.307579 40 H 11.157591 10.230105 12.393051 11.561933 12.577566 41 H 11.161114 9.419971 12.092271 10.499049 11.790839 42 H 9.286859 8.609579 10.444683 9.846089 10.698006 43 H 2.916626 4.305666 4.248152 5.304209 5.279134 44 H 9.939191 8.456640 10.714086 9.349883 10.443756 45 H 1.084559 3.403862 2.134007 3.874897 3.386248 46 H 3.394071 1.083578 3.874794 2.149063 3.394962 47 H 2.149443 3.875377 1.084110 3.408706 2.156478 48 H 3.874642 2.150665 3.408597 1.084206 2.155025 31 32 33 34 35 31 C 0.000000 32 H 9.799081 0.000000 33 H 8.402687 3.329769 0.000000 34 H 9.950427 2.562769 1.782872 0.000000 35 H 8.214571 3.061724 4.265870 4.697962 0.000000 36 H 9.952947 2.504500 4.746113 4.522186 1.777661 37 H 8.994588 2.488793 4.908872 4.832080 1.774779 38 H 8.737147 4.038578 2.563477 3.505061 3.448647 39 H 10.464247 4.299319 4.512489 4.669037 3.445271 40 H 13.942445 4.520921 6.127662 4.695787 6.457370 41 H 12.940501 5.784728 6.576967 6.216395 5.488082 42 H 12.008151 4.678171 3.638325 2.535473 6.705378 43 H 6.621336 5.167881 4.628344 5.204613 5.929176 44 H 11.475742 6.866991 4.776768 5.186005 7.125621 45 H 4.587317 6.828776 5.989029 7.002038 6.638852 46 H 4.601603 5.586514 4.480463 5.947027 3.800188 47 H 2.673553 8.952545 7.782821 9.073598 8.134248 48 H 2.673026 8.063264 6.713094 8.308731 6.054819 36 37 38 39 40 36 H 0.000000 37 H 1.774258 0.000000 38 H 3.961649 4.800076 0.000000 39 H 3.090280 4.630047 2.394846 0.000000 40 H 4.979687 6.202420 5.991936 4.955592 0.000000 41 H 4.458539 6.228787 4.730822 2.502785 4.297053 42 H 6.203789 6.990957 4.581362 5.342568 4.207905 43 H 6.843906 5.658375 6.593078 8.269576 9.365198 44 H 7.148974 8.298302 3.770586 4.603883 6.609309 45 H 7.954454 6.669706 7.471370 9.246287 11.196746 46 H 5.515054 4.925052 4.350434 5.921428 9.467434 47 H 9.687698 8.463275 8.849441 10.687568 13.301243 48 H 7.822568 7.180594 6.452613 8.000972 11.902124 41 42 43 44 45 41 H 0.000000 42 H 6.123215 0.000000 43 H 10.430053 7.512480 0.000000 44 H 5.510074 4.167960 9.334250 0.000000 45 H 11.599975 9.305233 2.265723 10.379433 0.000000 46 H 8.397703 8.034964 4.774755 7.671038 4.294825 47 H 13.145606 11.270267 4.704335 11.657449 2.461809 48 H 10.443058 10.269819 6.324494 9.346721 4.959039 46 47 48 46 H 0.000000 47 H 4.958886 0.000000 48 H 2.485683 4.301022 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2893876 0.0617366 0.0598642 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3108.0468588820 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : TetraHydroFuran, Eps= 7.425700 Eps(inf)= 1.974025 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-44069.chk" B after Tr= -0.000431 -0.000134 0.000229 Rot= 1.000000 0.000003 0.000012 0.000009 Ang= 0.00 deg. ExpMin= 1.17D-01 ExpMax= 2.19D+04 ExpMxC= 3.30D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 1009 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 1009 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 41181075. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 3129. Iteration 1 A*A^-1 deviation from orthogonality is 3.08D-15 for 1344 232. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 3129. Iteration 1 A^-1*A deviation from orthogonality is 3.16D-15 for 1621 869. Error on total polarization charges = 0.00945 SCF Done: E(RM062X) = -1794.87981351 A.U. after 10 cycles NFock= 10 Conv=0.79D-08 -V/T= 2.0070 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000028235 0.000027603 0.000000976 2 9 -0.000000325 0.000003803 -0.000000684 3 9 -0.000002902 0.000004868 0.000000824 4 8 0.000004881 0.000000035 0.000000082 5 7 0.000106505 0.000093441 0.000064798 6 7 -0.000007571 0.000026064 0.000009427 7 7 -0.000023350 -0.000017132 -0.000011214 8 7 0.000013627 0.000016081 0.000017493 9 7 0.020422891 0.005810297 -0.009577514 10 6 -0.000010528 0.000013208 -0.000010553 11 6 0.000009175 0.000023661 -0.000013851 12 6 -0.000071990 -0.000068267 0.000009469 13 6 -0.000003135 0.000024056 0.000011169 14 6 0.000016790 0.000017169 -0.000012477 15 6 -0.000007672 -0.000073320 0.000023013 16 6 0.000002101 -0.000008448 0.000001449 17 6 -0.000000954 0.000005593 0.000000599 18 6 0.000006401 -0.000061003 0.000018261 19 6 0.000002365 -0.000003396 0.000001298 20 6 -0.000004214 0.000014424 0.000003445 21 6 -0.000070533 -0.000078372 -0.000066816 22 6 0.000006246 0.000011885 -0.000017023 23 6 0.000004407 -0.000012822 -0.000002121 24 6 0.000053130 0.000015932 -0.000035977 25 6 -0.000006583 -0.000006347 -0.000000610 26 6 -0.000094072 -0.000016115 0.000000158 27 6 -0.000055888 -0.000046433 0.000058606 28 6 0.000008110 0.000071767 -0.000241017 29 6 0.000209064 0.000003249 0.000144220 30 6 -0.000511554 -0.000137036 0.000236647 31 6 -0.019984984 -0.005684120 0.009368533 32 1 -0.000013930 -0.000005450 -0.000015249 33 1 -0.000000244 0.000005509 -0.000011831 34 1 0.000024904 -0.000000844 0.000008591 35 1 -0.000002815 0.000003593 -0.000002701 36 1 -0.000002974 -0.000011768 0.000005903 37 1 0.000004884 0.000001823 -0.000004629 38 1 -0.000004706 -0.000000837 -0.000001699 39 1 0.000003188 -0.000012023 -0.000001331 40 1 -0.000002674 0.000004153 -0.000000754 41 1 0.000000705 -0.000003980 -0.000000636 42 1 0.000027568 0.000025351 0.000028348 43 1 -0.000000604 -0.000002781 -0.000004059 44 1 0.000000979 0.000002659 0.000007117 45 1 -0.000012325 0.000006178 0.000007983 46 1 -0.000009472 0.000010146 0.000008713 47 1 0.000006489 -0.000004482 -0.000000323 48 1 -0.000000179 0.000012423 -0.000004053 ------------------------------------------------------------------- Cartesian Forces: Max 0.020422891 RMS 0.002716488 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.023292794 RMS 0.001445059 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 -- RFO/linear search Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 63 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 -1 0 0 0 -1 0 0 -1 0 -1 -1 0 0 -1 0 -1 0 0 ITU= -1 -1 0 -1 0 0 -1 -1 0 0 -1 0 -1 -1 0 0 -1 0 0 -1 ITU= -1 -1 0 -1 0 0 -1 -1 0 -1 -1 0 0 0 0 0 -1 0 0 0 ITU= 0 0 -1 1 1 0 1 0 0 0 Use linear search instead of GDIIS. Skip linear search -- no minimum in search direction. Steepest descent instead of Quadratic search. Steepest descent step scaled to max of 0.05000. Iteration 1 RMS(Cart)= 0.00313409 RMS(Int)= 0.00000021 Iteration 2 RMS(Cart)= 0.00000041 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29792 -0.00001 0.00000 -0.00002 -0.00002 3.29789 R2 3.24209 0.00002 0.00000 0.00005 0.00005 3.24214 R3 2.55466 -0.00000 0.00000 -0.00000 -0.00000 2.55466 R4 2.53213 0.00000 0.00000 0.00000 0.00000 2.53214 R5 2.65866 0.00000 0.00000 0.00000 0.00000 2.65867 R6 1.83932 -0.00000 0.00000 -0.00000 -0.00000 1.83932 R7 2.54911 -0.00000 0.00000 -0.00000 -0.00000 2.54911 R8 2.74120 0.00000 0.00000 0.00001 0.00001 2.74121 R9 2.53552 -0.00000 0.00000 -0.00000 -0.00000 2.53552 R10 2.44878 0.00001 0.00000 0.00003 0.00003 2.44881 R11 2.60880 0.00001 0.00000 0.00002 0.00002 2.60883 R12 2.49836 0.00000 0.00000 0.00000 0.00000 2.49836 R13 2.49887 0.00000 0.00000 0.00000 0.00000 2.49887 R14 2.56131 -0.00000 0.00000 -0.00000 -0.00000 2.56131 R15 2.17104 0.02329 0.00000 0.05000 0.05000 2.22104 R16 2.93977 0.00000 0.00000 0.00001 0.00001 2.93978 R17 2.92470 -0.00000 0.00000 -0.00000 -0.00000 2.92470 R18 2.89475 -0.00000 0.00000 -0.00001 -0.00001 2.89475 R19 2.89269 -0.00000 0.00000 -0.00000 -0.00000 2.89269 R20 2.84859 0.00000 0.00000 0.00001 0.00001 2.84860 R21 2.06945 0.00000 0.00000 0.00000 0.00000 2.06945 R22 2.06504 0.00000 0.00000 0.00000 0.00000 2.06504 R23 2.05970 -0.00000 0.00000 -0.00000 -0.00000 2.05969 R24 2.63334 0.00000 0.00000 0.00000 0.00000 2.63334 R25 2.63704 -0.00000 0.00000 -0.00000 -0.00000 2.63704 R26 2.06067 -0.00000 0.00000 -0.00000 -0.00000 2.06067 R27 2.06425 0.00000 0.00000 0.00000 0.00000 2.06425 R28 2.06363 0.00000 0.00000 0.00000 0.00000 2.06363 R29 2.61507 0.00000 0.00000 0.00000 0.00000 2.61507 R30 2.63055 0.00000 0.00000 0.00000 0.00000 2.63055 R31 2.04781 0.00000 0.00000 0.00000 0.00000 2.04781 R32 2.58574 -0.00001 0.00000 -0.00002 -0.00002 2.58573 R33 2.78747 0.00004 0.00000 0.00009 0.00009 2.78757 R34 2.62052 0.00000 0.00000 0.00000 0.00000 2.62052 R35 2.04592 0.00000 0.00000 0.00000 0.00000 2.04592 R36 2.61806 -0.00000 0.00000 -0.00000 -0.00000 2.61806 R37 2.04693 0.00000 0.00000 0.00000 0.00000 2.04693 R38 2.04314 -0.00000 0.00000 -0.00000 -0.00000 2.04314 R39 2.04065 -0.00000 0.00000 -0.00001 -0.00001 2.04065 R40 2.64793 -0.00007 0.00000 -0.00015 -0.00015 2.64778 R41 2.64705 -0.00007 0.00000 -0.00015 -0.00015 2.64690 R42 2.04175 0.00000 0.00000 0.00000 0.00000 2.04175 R43 2.61861 0.00009 0.00000 0.00019 0.00019 2.61880 R44 2.04952 0.00001 0.00000 0.00002 0.00002 2.04953 R45 2.62063 0.00009 0.00000 0.00019 0.00019 2.62082 R46 2.04766 0.00000 0.00000 0.00001 0.00001 2.04767 R47 2.64597 -0.00017 0.00000 -0.00037 -0.00037 2.64560 R48 2.04867 0.00001 0.00000 0.00001 0.00001 2.04868 R49 2.64399 -0.00018 0.00000 -0.00038 -0.00038 2.64361 R50 2.04885 0.00001 0.00000 0.00001 0.00001 2.04887 R51 2.71716 0.00050 0.00000 0.00107 0.00107 2.71823 A1 1.56070 -0.00000 0.00000 -0.00001 -0.00001 1.56069 A2 1.87653 -0.00000 0.00000 -0.00000 -0.00000 1.87653 A3 2.09762 0.00000 0.00000 0.00001 0.00001 2.09763 A4 1.91311 -0.00000 0.00000 -0.00000 -0.00000 1.91311 A5 2.26418 -0.00000 0.00000 -0.00001 -0.00001 2.26417 A6 1.95077 0.00001 0.00000 0.00003 0.00003 1.95080 A7 1.79290 0.00000 0.00000 0.00000 0.00000 1.79291 A8 1.79178 -0.00000 0.00000 -0.00000 -0.00000 1.79178 A9 1.87143 -0.00001 0.00000 -0.00001 -0.00001 1.87142 A10 1.90154 -0.00000 0.00000 -0.00001 -0.00001 1.90154 A11 1.92968 0.00000 0.00000 0.00000 0.00000 1.92968 A12 1.92144 -0.00000 0.00000 -0.00001 -0.00001 1.92143 A13 1.91079 0.00000 0.00000 0.00001 0.00001 1.91080 A14 1.92814 0.00001 0.00000 0.00002 0.00002 1.92816 A15 1.94037 -0.00000 0.00000 -0.00000 -0.00000 1.94037 A16 1.94830 0.00000 0.00000 0.00001 0.00001 1.94831 A17 1.85794 0.00000 0.00000 0.00000 0.00000 1.85794 A18 1.92052 -0.00000 0.00000 -0.00000 -0.00000 1.92052 A19 1.91224 0.00000 0.00000 0.00000 0.00000 1.91225 A20 1.88233 -0.00000 0.00000 -0.00001 -0.00001 1.88233 A21 1.92768 0.00000 0.00000 0.00001 0.00001 1.92769 A22 1.89958 -0.00001 0.00000 -0.00002 -0.00002 1.89956 A23 1.87771 0.00001 0.00000 0.00002 0.00002 1.87773 A24 1.89378 -0.00002 0.00000 -0.00004 -0.00004 1.89374 A25 1.95277 0.00002 0.00000 0.00004 0.00004 1.95281 A26 1.91173 -0.00000 0.00000 -0.00001 -0.00001 1.91173 A27 2.13275 -0.00000 0.00000 -0.00000 -0.00000 2.13275 A28 2.11511 0.00000 0.00000 0.00000 0.00000 2.11511 A29 2.03533 0.00000 0.00000 0.00000 0.00000 2.03533 A30 1.91670 0.00000 0.00000 0.00000 0.00000 1.91670 A31 1.92917 0.00000 0.00000 0.00000 0.00000 1.92917 A32 1.91896 -0.00000 0.00000 -0.00000 -0.00000 1.91896 A33 1.90335 0.00000 0.00000 0.00001 0.00001 1.90336 A34 1.89923 -0.00000 0.00000 -0.00000 -0.00000 1.89923 A35 1.89599 -0.00000 0.00000 -0.00001 -0.00001 1.89598 A36 1.98863 -0.00000 0.00000 -0.00001 -0.00001 1.98862 A37 2.11411 -0.00000 0.00000 -0.00000 -0.00000 2.11411 A38 2.18044 0.00000 0.00000 0.00001 0.00001 2.18045 A39 2.07465 -0.00000 0.00000 -0.00000 -0.00000 2.07465 A40 2.04848 0.00000 0.00000 0.00000 0.00000 2.04848 A41 2.16002 -0.00000 0.00000 -0.00000 -0.00000 2.16002 A42 2.12734 -0.00000 0.00000 -0.00000 -0.00000 2.12734 A43 2.06261 -0.00000 0.00000 -0.00000 -0.00000 2.06261 A44 2.09319 0.00000 0.00000 0.00000 0.00000 2.09320 A45 2.00322 -0.00002 0.00000 -0.00004 -0.00004 2.00318 A46 2.07566 0.00001 0.00000 0.00003 0.00003 2.07569 A47 2.20429 0.00000 0.00000 0.00001 0.00001 2.20430 A48 2.04235 -0.00000 0.00000 -0.00000 -0.00000 2.04235 A49 2.11487 0.00000 0.00000 0.00001 0.00001 2.11487 A50 2.12597 -0.00000 0.00000 -0.00001 -0.00001 2.12596 A51 2.06722 -0.00000 0.00000 -0.00000 -0.00000 2.06722 A52 2.12493 0.00000 0.00000 0.00000 0.00000 2.12493 A53 2.09104 0.00000 0.00000 0.00000 0.00000 2.09104 A54 1.92543 0.00000 0.00000 0.00000 0.00000 1.92543 A55 2.13950 -0.00000 0.00000 -0.00001 -0.00001 2.13949 A56 2.21824 0.00000 0.00000 0.00000 0.00000 2.21824 A57 1.92143 0.00001 0.00000 0.00002 0.00002 1.92145 A58 2.10986 -0.00001 0.00000 -0.00001 -0.00001 2.10985 A59 2.25186 -0.00001 0.00000 -0.00001 -0.00001 2.25185 A60 2.06682 -0.00000 0.00000 -0.00000 -0.00000 2.06682 A61 2.08226 -0.00000 0.00000 -0.00000 -0.00000 2.08226 A62 2.13411 0.00000 0.00000 0.00000 0.00000 2.13411 A63 2.11850 0.00002 0.00000 0.00004 0.00004 2.11854 A64 2.08475 0.00003 0.00000 0.00007 0.00007 2.08481 A65 2.07993 -0.00005 0.00000 -0.00011 -0.00011 2.07983 A66 2.00136 -0.00000 0.00000 -0.00000 -0.00000 2.00136 A67 2.12467 0.00000 0.00000 0.00000 0.00000 2.12467 A68 2.15714 0.00000 0.00000 0.00000 0.00000 2.15714 A69 2.10632 -0.00001 0.00000 -0.00001 -0.00001 2.10631 A70 2.09973 -0.00001 0.00000 -0.00002 -0.00002 2.09971 A71 2.07706 0.00001 0.00000 0.00003 0.00003 2.07709 A72 2.10538 -0.00001 0.00000 -0.00001 -0.00001 2.10537 A73 2.07629 -0.00001 0.00000 -0.00001 -0.00001 2.07627 A74 2.10151 0.00001 0.00000 0.00003 0.00003 2.10154 A75 2.08705 0.00005 0.00000 0.00011 0.00011 2.08716 A76 2.10301 -0.00003 0.00000 -0.00005 -0.00005 2.10296 A77 2.09311 -0.00003 0.00000 -0.00006 -0.00006 2.09305 A78 2.08773 0.00005 0.00000 0.00011 0.00011 2.08784 A79 2.10331 -0.00003 0.00000 -0.00005 -0.00005 2.10325 A80 2.09215 -0.00003 0.00000 -0.00006 -0.00006 2.09209 A81 2.09993 -0.00004 0.00000 -0.00009 -0.00009 2.09984 A82 2.09100 0.00002 0.00000 0.00004 0.00004 2.09105 A83 2.09225 0.00002 0.00000 0.00004 0.00004 2.09229 A84 3.14144 -0.00000 0.00000 -0.00000 -0.00000 3.14143 A85 3.14189 -0.00002 0.00000 -0.00004 -0.00004 3.14185 D1 0.00669 -0.00001 0.00000 -0.00003 -0.00003 0.00666 D2 -3.13762 0.00001 0.00000 0.00001 0.00001 -3.13761 D3 -0.00653 0.00001 0.00000 0.00003 0.00003 -0.00650 D4 3.12726 -0.00001 0.00000 -0.00001 -0.00001 3.12725 D5 -2.89374 0.00000 0.00000 0.00000 0.00000 -2.89374 D6 -0.81464 -0.00001 0.00000 -0.00002 -0.00002 -0.81466 D7 1.30747 -0.00000 0.00000 -0.00000 -0.00000 1.30747 D8 3.03059 -0.00001 0.00000 -0.00002 -0.00002 3.03057 D9 0.01384 0.00001 0.00000 0.00003 0.00003 0.01386 D10 -1.02294 0.00004 0.00000 0.00008 0.00008 -1.02286 D11 1.05435 0.00001 0.00000 0.00003 0.00003 1.05437 D12 3.12436 0.00001 0.00000 0.00002 0.00002 3.12438 D13 1.96555 0.00001 0.00000 0.00003 0.00003 1.96557 D14 -2.24035 -0.00001 0.00000 -0.00003 -0.00003 -2.24038 D15 -0.17034 -0.00002 0.00000 -0.00004 -0.00004 -0.17038 D16 -0.01953 -0.00002 0.00000 -0.00005 -0.00005 -0.01958 D17 3.12727 0.00002 0.00000 0.00004 0.00004 3.12731 D18 -3.02071 0.00000 0.00000 0.00001 0.00001 -3.02071 D19 0.12609 0.00004 0.00000 0.00009 0.00009 0.12618 D20 -0.00479 0.00001 0.00000 0.00002 0.00002 -0.00476 D21 3.13964 -0.00001 0.00000 -0.00002 -0.00002 3.13962 D22 -0.00047 -0.00000 0.00000 -0.00000 -0.00000 -0.00047 D23 -3.13639 0.00002 0.00000 0.00005 0.00005 -3.13634 D24 -0.00407 -0.00000 0.00000 -0.00000 -0.00000 -0.00407 D25 3.13231 -0.00001 0.00000 -0.00002 -0.00002 3.13229 D26 0.01572 0.00002 0.00000 0.00004 0.00004 0.01576 D27 -3.13138 -0.00002 0.00000 -0.00004 -0.00004 -3.13142 D28 -0.00714 -0.00001 0.00000 -0.00003 -0.00003 -0.00716 D29 3.13978 -0.00000 0.00000 -0.00001 -0.00001 3.13977 D30 -0.92669 0.00001 0.00000 0.00003 0.00003 -0.92666 D31 1.22515 0.00001 0.00000 0.00003 0.00003 1.22518 D32 -3.00822 0.00001 0.00000 0.00002 0.00002 -3.00819 D33 -2.99293 0.00002 0.00000 0.00005 0.00005 -2.99288 D34 -0.84110 0.00002 0.00000 0.00005 0.00005 -0.84105 D35 1.20872 0.00002 0.00000 0.00005 0.00005 1.20877 D36 1.16739 0.00001 0.00000 0.00003 0.00003 1.16741 D37 -2.96397 0.00001 0.00000 0.00003 0.00003 -2.96394 D38 -0.91415 0.00001 0.00000 0.00002 0.00002 -0.91412 D39 1.29061 -0.00001 0.00000 -0.00002 -0.00002 1.29059 D40 -0.79020 0.00001 0.00000 0.00003 0.00003 -0.79017 D41 -2.90134 0.00002 0.00000 0.00004 0.00004 -2.90131 D42 -2.94494 -0.00002 0.00000 -0.00004 -0.00004 -2.94499 D43 1.25744 0.00000 0.00000 0.00000 0.00000 1.25744 D44 -0.85371 0.00000 0.00000 0.00001 0.00001 -0.85370 D45 -0.83243 -0.00001 0.00000 -0.00003 -0.00003 -0.83246 D46 -2.91324 0.00001 0.00000 0.00002 0.00002 -2.91322 D47 1.25880 0.00001 0.00000 0.00003 0.00003 1.25882 D48 -3.04252 0.00001 0.00000 0.00002 0.00002 -3.04250 D49 0.10009 0.00001 0.00000 0.00003 0.00003 0.10012 D50 1.18264 0.00001 0.00000 0.00003 0.00003 1.18267 D51 -1.95793 0.00002 0.00000 0.00004 0.00004 -1.95789 D52 -0.93619 0.00001 0.00000 0.00002 0.00002 -0.93617 D53 2.20643 0.00002 0.00000 0.00003 0.00003 2.20646 D54 1.10784 -0.00000 0.00000 -0.00001 -0.00001 1.10784 D55 -0.99296 -0.00001 0.00000 -0.00002 -0.00002 -0.99298 D56 -3.08606 -0.00000 0.00000 -0.00001 -0.00001 -3.08607 D57 -1.05981 -0.00001 0.00000 -0.00001 -0.00001 -1.05982 D58 3.12257 -0.00001 0.00000 -0.00002 -0.00002 3.12255 D59 1.02946 -0.00001 0.00000 -0.00001 -0.00001 1.02945 D60 -3.12656 -0.00000 0.00000 -0.00000 -0.00000 -3.12657 D61 1.05582 -0.00001 0.00000 -0.00001 -0.00001 1.05580 D62 -1.03729 -0.00000 0.00000 -0.00000 -0.00000 -1.03729 D63 1.85876 -0.00001 0.00000 -0.00001 -0.00001 1.85875 D64 -1.28586 0.00002 0.00000 0.00004 0.00004 -1.28582 D65 -2.26137 -0.00001 0.00000 -0.00001 -0.00001 -2.26138 D66 0.87720 0.00002 0.00000 0.00003 0.00003 0.87724 D67 -0.17630 -0.00001 0.00000 -0.00001 -0.00001 -0.17632 D68 2.96227 0.00002 0.00000 0.00003 0.00003 2.96230 D69 0.00765 0.00001 0.00000 0.00002 0.00002 0.00767 D70 3.14055 0.00000 0.00000 0.00000 0.00000 3.14056 D71 -3.13492 0.00000 0.00000 0.00001 0.00001 -3.13491 D72 -0.00202 -0.00000 0.00000 -0.00001 -0.00001 -0.00203 D73 3.14042 -0.00000 0.00000 -0.00001 -0.00001 3.14041 D74 0.00762 0.00000 0.00000 0.00001 0.00001 0.00763 D75 -0.00020 0.00000 0.00000 0.00000 0.00000 -0.00020 D76 -3.13300 0.00001 0.00000 0.00002 0.00002 -3.13298 D77 3.13574 -0.00000 0.00000 -0.00000 -0.00000 3.13574 D78 -0.00407 -0.00000 0.00000 -0.00000 -0.00000 -0.00407 D79 0.00272 0.00000 0.00000 0.00001 0.00001 0.00273 D80 -3.13709 0.00001 0.00000 0.00001 0.00001 -3.13708 D81 0.00155 0.00000 0.00000 0.00000 0.00000 0.00155 D82 -3.13997 0.00001 0.00000 0.00001 0.00001 -3.13996 D83 3.13420 -0.00001 0.00000 -0.00002 -0.00002 3.13418 D84 -0.00732 -0.00000 0.00000 -0.00001 -0.00001 -0.00733 D85 0.00545 -0.00001 0.00000 -0.00002 -0.00002 0.00543 D86 -3.12753 0.00001 0.00000 0.00002 0.00002 -3.12750 D87 3.14088 -0.00004 0.00000 -0.00008 -0.00008 3.14080 D88 0.00790 -0.00002 0.00000 -0.00003 -0.00003 0.00787 D89 -2.96514 -0.00001 0.00000 -0.00002 -0.00002 -2.96516 D90 0.17573 0.00001 0.00000 0.00002 0.00002 0.17575 D91 0.18285 0.00002 0.00000 0.00004 0.00004 0.18289 D92 -2.95947 0.00004 0.00000 0.00008 0.00008 -2.95939 D93 3.14089 0.00000 0.00000 0.00000 0.00000 3.14090 D94 -0.00124 -0.00000 0.00000 -0.00001 -0.00001 -0.00124 D95 -0.00249 -0.00000 0.00000 -0.00000 -0.00000 -0.00249 D96 3.13856 -0.00000 0.00000 -0.00001 -0.00001 3.13855 D97 3.14025 -0.00000 0.00000 -0.00001 -0.00001 3.14024 D98 -0.00080 0.00000 0.00000 0.00000 0.00000 -0.00080 D99 -0.00142 -0.00001 0.00000 -0.00002 -0.00002 -0.00144 D100 3.14071 -0.00000 0.00000 -0.00001 -0.00001 3.14071 D101 -3.13434 0.00001 0.00000 0.00003 0.00003 -3.13432 D102 0.02029 0.00001 0.00000 0.00002 0.00002 0.02031 D103 0.00797 -0.00000 0.00000 -0.00001 -0.00001 0.00796 D104 -3.12058 -0.00001 0.00000 -0.00002 -0.00002 -3.12060 D105 3.13630 -0.00002 0.00000 -0.00005 -0.00005 3.13625 D106 -0.00331 -0.00000 0.00000 -0.00001 -0.00001 -0.00332 D107 -0.00600 -0.00001 0.00000 -0.00001 -0.00001 -0.00601 D108 3.13758 0.00001 0.00000 0.00003 0.00003 3.13761 D109 -0.00455 0.00001 0.00000 0.00002 0.00002 -0.00453 D110 -3.13955 0.00000 0.00000 0.00000 0.00000 -3.13955 D111 3.12416 0.00001 0.00000 0.00003 0.00003 3.12419 D112 -0.01084 0.00001 0.00000 0.00001 0.00001 -0.01082 D113 0.00066 0.00001 0.00000 0.00002 0.00002 0.00068 D114 -3.13947 0.00001 0.00000 0.00003 0.00003 -3.13944 D115 3.14024 -0.00001 0.00000 -0.00002 -0.00002 3.14022 D116 0.00011 -0.00001 0.00000 -0.00001 -0.00001 0.00009 D117 -0.00090 -0.00000 0.00000 -0.00001 -0.00001 -0.00091 D118 -3.13919 -0.00001 0.00000 -0.00002 -0.00002 -3.13921 D119 3.13414 0.00000 0.00000 0.00001 0.00001 3.13414 D120 -0.00416 -0.00000 0.00000 -0.00001 -0.00001 -0.00416 D121 0.00283 -0.00001 0.00000 -0.00001 -0.00001 0.00282 D122 3.14113 0.00000 0.00000 0.00000 0.00000 3.14113 D123 -3.14021 -0.00001 0.00000 -0.00001 -0.00001 -3.14023 D124 -0.00192 -0.00000 0.00000 -0.00000 -0.00000 -0.00192 Item Value Threshold Converged? Maximum Force 0.023293 0.000002 NO RMS Force 0.001445 0.000001 NO Maximum Displacement 0.044220 0.000006 NO RMS Displacement 0.003134 0.000004 NO Predicted change in Energy=-7.350516D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.755468 -1.547705 2.614302 2 9 0 -3.557157 -0.927605 1.739439 3 9 0 -6.937617 -0.988275 -1.495127 4 8 0 -0.783853 0.309590 -1.219572 5 7 0 -2.206377 2.003335 0.788467 6 7 0 1.568910 -1.036221 0.240097 7 7 0 -1.994650 2.745159 -0.318099 8 7 0 -3.832205 3.465339 0.770716 9 7 0 8.712026 0.774226 -1.743897 10 6 0 -1.507172 -0.178682 -0.116037 11 6 0 -0.867245 -1.537397 0.289521 12 6 0 -1.389888 0.833068 1.049267 13 6 0 -2.976482 -0.397401 -0.489941 14 6 0 -0.779619 -2.486688 -0.908123 15 6 0 0.498103 -1.348388 0.899760 16 6 0 -3.935306 -0.766147 0.451620 17 6 0 -3.419696 -0.235791 -1.803239 18 6 0 2.668056 -0.930030 1.068632 19 6 0 -5.270284 -0.970919 0.150119 20 6 0 -4.750976 -0.432098 -2.159465 21 6 0 -3.310684 2.435689 1.416037 22 6 0 2.414045 -1.169464 2.391665 23 6 0 -5.651529 -0.796370 -1.171691 24 6 0 3.973035 -0.573323 0.480618 25 6 0 -2.993573 3.610536 -0.284123 26 6 0 5.156188 -0.654258 1.226812 27 6 0 4.034178 -0.145139 -0.851607 28 6 0 6.373356 -0.307329 0.662358 29 6 0 5.247219 0.202304 -1.427146 30 6 0 6.420231 0.123112 -0.668994 31 6 0 7.681412 0.481589 -1.260594 32 1 0 -1.519664 -1.971442 1.054516 33 1 0 -0.345658 1.143453 1.135279 34 1 0 -1.721641 0.404114 1.994737 35 1 0 -0.118622 -2.065419 -1.666222 36 1 0 -1.768285 -2.644647 -1.344967 37 1 0 -0.380505 -3.452075 -0.589913 38 1 0 -1.022432 1.246129 -1.335074 39 1 0 -2.693505 0.042823 -2.557776 40 1 0 -5.981031 -1.253027 0.916538 41 1 0 -5.092298 -0.307484 -3.179893 42 1 0 -3.681733 1.978606 2.322872 43 1 0 3.092950 -1.138151 3.230839 44 1 0 -3.113484 4.370136 -1.043070 45 1 0 5.132773 -1.002026 2.253844 46 1 0 3.117656 -0.087349 -1.426754 47 1 0 7.287151 -0.372936 1.242000 48 1 0 5.292015 0.535391 -2.457954 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.443944 0.000000 3 F 8.739790 4.679060 0.000000 4 O 4.529641 4.240001 6.295172 0.000000 5 N 4.971528 3.364427 6.045591 2.987401 0.000000 6 N 2.561280 5.341946 8.681838 3.078528 4.877746 7 N 5.881395 4.490444 6.305303 2.865429 1.348932 8 N 7.041034 4.506888 5.883223 4.817930 2.186570 9 N 9.364405 12.867117 15.750543 9.521687 11.275420 10 C 3.801120 2.864632 5.661013 1.406907 2.463375 11 C 2.835121 3.116044 6.351056 2.386562 3.818247 12 C 3.566506 2.876345 6.369343 2.406021 1.450586 13 C 4.988685 2.363987 4.129179 2.416571 2.826822 14 C 3.955460 4.141864 6.364806 2.813572 5.007431 15 C 1.745170 4.162601 7.820172 2.980582 4.308207 16 C 5.224115 1.351866 3.585113 3.725821 3.282178 17 C 6.218343 3.612211 3.610669 2.754228 3.633561 18 C 2.535471 6.261251 9.942093 4.322987 5.695895 19 C 6.535639 2.337225 2.342463 4.862491 4.317546 20 C 7.372541 4.107576 2.352036 4.143859 4.593106 21 C 5.816946 3.387785 5.775210 4.225116 1.341740 22 C 1.715666 6.011584 10.128848 5.045314 5.829683 23 C 7.479830 3.588634 1.339948 4.991964 4.852797 24 C 3.981805 7.642901 11.095859 5.128174 6.702169 25 C 7.004543 5.000715 6.178275 4.080952 2.086437 26 C 4.699970 8.732690 12.400832 6.495990 7.839790 27 C 4.972892 8.059413 11.022944 4.853412 6.800759 28 C 6.075302 10.007993 13.501868 7.426163 8.886332 29 C 6.290602 9.424489 12.243052 6.035597 7.981776 30 C 6.757308 10.317598 13.429437 7.227499 8.948620 31 C 8.191554 11.717143 14.694608 8.467112 10.211892 32 H 2.790826 2.389580 6.068073 3.303937 4.042427 33 H 3.262257 3.868852 7.410616 2.536271 2.078930 34 H 3.213958 2.282054 6.428398 3.349651 2.060962 35 H 4.399426 4.971585 6.905664 2.506530 5.190277 36 H 4.821662 3.957506 5.430295 3.116463 5.132952 37 H 3.896672 4.678668 7.062962 3.835268 5.915677 38 H 5.154028 4.539006 6.325156 0.973328 2.546470 39 H 6.416821 4.489285 4.494983 2.347067 3.908740 40 H 6.953391 2.580355 2.607926 5.832271 4.986814 41 H 8.325095 5.190475 2.589810 4.773503 5.423680 42 H 5.675258 2.966813 5.829261 4.871574 2.128776 43 H 2.451872 6.818543 11.089161 6.077147 6.626989 44 H 7.960277 6.000439 6.598554 4.684695 3.127158 45 H 4.425889 8.705459 12.639196 6.985085 8.064902 46 H 4.903336 7.435316 10.095784 3.927118 6.133799 47 H 6.776886 10.869872 14.498777 8.465595 9.796909 48 H 7.116694 9.902843 12.361735 6.204898 8.301807 6 7 8 9 10 6 N 0.000000 7 N 5.225838 0.000000 8 N 7.051074 2.254059 0.000000 9 N 7.631386 10.979545 13.073756 0.000000 10 C 3.213174 2.971079 4.412596 10.391822 0.000000 11 C 2.487665 4.469959 5.835230 10.061850 1.555664 12 C 3.592141 2.427246 3.601577 10.481120 1.547685 13 C 4.647756 3.296848 4.152383 11.813820 1.531834 14 C 2.989625 5.403393 6.896623 10.070919 2.546296 15 C 1.295852 4.945111 6.476124 8.886110 2.534005 16 C 5.514896 4.085080 4.244753 12.928575 2.561871 17 C 5.449964 3.622494 4.527005 12.173838 2.551012 18 C 1.380532 6.096792 7.852478 6.880725 4.404599 19 C 6.840098 4.975765 4.704636 14.217518 3.854801 20 C 6.787034 4.591615 4.961867 13.523326 3.842146 21 C 6.103067 2.198850 1.322347 12.541579 3.526307 22 C 2.315438 6.488736 7.945094 7.781091 4.758798 23 C 7.361074 5.161764 5.024446 14.460494 4.321069 24 C 2.460069 6.874849 8.792993 5.405774 5.526699 25 C 6.533254 1.322073 1.355386 12.132462 4.073796 26 C 3.740062 8.067049 9.897995 4.848676 6.813940 27 C 2.839611 6.707103 8.806104 4.850121 5.590058 28 C 4.877734 8.961167 10.881096 3.525507 7.919923 29 C 4.224169 7.755048 9.895147 3.525948 6.891005 30 C 5.070090 8.820912 10.879140 2.613750 7.952394 31 C 6.474449 9.981895 12.066166 1.175323 9.283105 32 H 3.328244 4.935181 5.914979 10.957066 2.141107 33 H 3.036100 2.719733 4.204767 9.511447 2.159387 34 H 3.997631 3.302156 3.914563 11.089444 2.200231 35 H 2.746100 5.336532 7.093564 9.276312 2.809078 36 H 4.029433 5.491421 6.787327 11.031081 2.767567 37 H 3.213330 6.409763 7.849596 10.092939 3.494143 38 H 3.795437 2.055854 4.153801 9.754461 1.936778 39 H 5.211585 3.578711 4.908066 11.457901 2.723699 40 H 7.583283 5.779364 5.186685 15.068961 4.715490 41 H 7.523237 5.206142 5.606188 13.920903 4.717725 42 H 6.402842 3.226233 2.154578 13.099405 3.915468 43 H 3.358217 7.318383 8.671914 7.744624 5.769167 44 H 7.266363 2.101885 2.150590 12.380001 4.912370 45 H 4.093588 8.453191 10.125603 5.652261 7.098105 46 H 2.465231 5.948772 8.108701 5.669204 4.807843 47 H 5.843119 9.915052 11.772618 3.501690 8.900681 48 H 4.859110 7.909333 10.112383 3.501913 7.226577 11 12 13 14 15 11 C 0.000000 12 C 2.543516 0.000000 13 C 2.521117 2.529921 0.000000 14 C 1.530746 3.901869 3.060425 0.000000 15 C 1.507412 2.888877 3.861138 2.489326 0.000000 16 C 3.167664 3.064934 1.393504 3.842853 4.493878 17 C 3.548074 3.660516 1.395460 3.582984 4.888070 18 C 3.670731 4.424454 5.879937 4.268163 2.216357 19 C 4.441518 4.372678 2.449516 4.856285 5.829128 20 C 4.722562 4.815966 2.436667 4.643153 6.144207 21 C 4.798421 2.528314 3.430866 6.003149 5.393759 22 C 3.914237 4.503562 6.160967 4.777360 2.434878 23 C 5.057037 5.074378 2.789235 5.163540 6.512572 24 C 4.939056 5.573351 7.019168 5.308228 3.584907 25 C 5.599246 3.473336 4.013255 6.516679 6.179345 26 C 6.159562 6.715264 8.315861 6.568832 4.720862 27 C 5.221543 5.830154 7.024514 5.353381 4.125400 28 C 7.353801 7.856090 9.421008 7.640751 5.971496 29 C 6.584845 7.112079 8.298630 6.619882 5.511193 30 C 7.535473 8.028351 9.412822 7.661990 6.300628 31 C 8.919568 9.367362 10.721811 8.973514 7.721132 32 H 1.095108 2.807516 2.642967 2.159884 2.117434 33 H 2.859077 1.092773 3.454969 4.188286 2.641340 34 H 2.721620 1.089942 2.896666 4.203658 3.032738 35 H 2.159670 4.170278 3.511877 1.090458 2.734730 36 H 2.170121 4.239108 2.690896 1.092357 3.443196 37 H 2.162478 4.697681 4.010003 1.092026 2.723339 38 H 3.226672 2.447596 2.689564 3.764993 3.746736 39 H 3.733554 3.915950 2.133029 3.575296 4.906769 40 H 5.159924 5.044602 3.426017 5.648539 6.479857 41 H 5.603623 5.735373 3.423537 5.339389 6.998545 42 H 4.941471 2.861273 3.748961 6.229001 5.528577 43 H 4.949130 5.361044 7.157578 5.826350 3.494476 44 H 6.459128 4.456401 4.801472 7.244389 7.037021 45 H 6.336040 6.882127 8.582187 6.867215 4.840834 46 H 4.574678 5.224538 6.173513 4.605926 3.723566 47 H 8.292006 8.762567 10.408765 8.611838 6.867300 48 H 7.055605 7.552287 8.550510 6.956988 6.148534 16 17 18 19 20 16 C 0.000000 17 C 2.373083 0.000000 18 C 6.634150 6.766856 0.000000 19 C 1.383836 2.789390 7.991407 0.000000 20 C 2.755844 1.392027 8.106207 2.427794 0.000000 21 C 3.401765 4.184785 6.869795 4.128869 4.804462 22 C 6.651368 7.245792 1.368309 8.007051 8.520213 23 C 2.362514 2.386248 8.616983 1.386721 1.385419 24 C 7.910744 7.744831 1.475117 9.257768 9.115830 25 C 4.536908 4.157346 7.382461 5.134365 4.790435 26 C 9.125169 9.105060 2.508360 10.486700 10.472256 27 C 8.099181 7.514923 2.483880 9.394594 8.886607 28 C 10.321019 10.098919 3.779162 11.673779 11.477327 29 C 9.422655 8.686127 3.763399 10.699631 10.045032 30 C 10.453885 9.911584 4.266998 11.770132 11.283867 31 C 11.808329 11.137491 5.705409 13.109017 12.498283 32 H 2.766142 3.845695 4.315291 3.985741 4.810471 33 H 4.123049 4.470673 3.658722 5.449133 5.722284 34 H 2.941263 4.209215 4.680497 4.229208 5.208984 35 H 4.554167 3.776692 4.066216 5.571054 4.936571 36 H 3.384149 2.956308 5.333525 4.159404 3.802003 37 H 4.575544 4.588390 4.290129 5.532967 5.539384 38 H 3.965648 2.856946 4.912552 5.016508 4.171104 39 H 3.354544 1.083653 6.545504 3.873003 2.148811 40 H 2.153646 3.872001 8.656452 1.082656 3.413027 41 H 3.838866 2.167467 8.869083 3.400118 1.083191 42 H 3.331599 4.690097 7.095992 3.993000 5.200589 43 H 7.566956 8.280746 2.213366 8.914174 9.543640 44 H 5.412106 4.678267 8.122638 5.882377 5.195111 45 H 9.248443 9.496934 2.735825 10.613681 10.839309 46 H 7.330301 6.549866 2.671928 8.580487 7.910189 47 H 11.257124 11.132334 4.655797 12.618992 12.509595 48 H 9.762329 8.770250 4.633511 10.983314 10.093899 21 22 23 24 25 21 C 0.000000 22 C 6.835313 0.000000 23 C 4.756269 8.825541 0.000000 24 C 7.936103 2.537309 9.767912 0.000000 25 C 2.090781 7.697439 5.222387 8.162299 0.000000 26 C 9.015071 3.023520 11.071574 1.401145 9.321480 27 C 8.108630 3.767345 9.712851 1.400679 7.988518 28 C 10.093206 4.405670 12.173773 2.421843 10.197296 29 C 9.290285 4.948934 10.947388 2.421716 8.990728 30 C 10.216951 5.204606 12.117159 2.792024 10.046390 31 C 11.480811 6.618922 13.394341 4.230451 11.166875 32 H 4.770876 4.231454 4.838295 5.696827 5.926453 33 H 3.246549 3.813667 6.102237 4.693294 3.887499 34 H 2.643340 4.442702 5.187624 5.973046 4.134265 35 H 6.320565 4.866578 5.698078 4.855608 6.510914 36 H 5.984308 5.799178 4.304153 6.370706 6.461736 37 H 6.875721 4.680772 5.930845 5.327904 7.536717 38 H 3.770909 5.615430 5.062315 5.617992 3.252739 39 H 4.679520 7.214823 3.372740 7.352159 4.241240 40 H 4.581144 8.524100 2.162823 9.986764 5.832730 41 H 5.641074 9.387782 2.141174 9.780096 5.304810 42 H 1.081181 6.861019 4.877762 8.276576 3.151695 43 H 7.554626 1.079863 9.796172 2.942328 8.482378 44 H 3.134993 8.546236 5.757691 8.773720 1.080450 45 H 9.154877 2.727363 11.317143 2.161737 9.682690 46 H 7.467980 4.030678 8.801498 2.146139 7.233745 47 H 10.965070 5.069847 13.168699 3.406350 11.130605 48 H 9.624207 5.891354 11.099063 3.406488 9.101265 26 27 28 29 30 26 C 0.000000 27 C 2.416181 0.000000 28 C 1.385809 2.791084 0.000000 29 C 2.790247 1.386878 2.427744 0.000000 30 C 2.407528 2.408019 1.399991 1.398937 0.000000 31 C 3.722108 3.723220 2.455839 2.455816 1.438427 32 H 6.806737 6.149297 8.076065 7.528249 8.390446 33 H 5.788821 4.979072 6.890107 6.223509 7.076281 34 H 7.001028 6.444595 8.234705 7.766275 8.571144 35 H 6.179373 4.647238 7.117510 5.830264 6.967118 36 H 7.650100 6.337154 8.705098 7.571603 8.670019 37 H 6.463996 5.522113 7.554618 6.762154 7.683634 38 H 6.953422 5.266752 7.816690 6.356616 7.556326 39 H 8.742238 6.943203 9.628076 8.022398 9.307746 40 H 11.157618 10.230257 12.393136 11.562199 12.577717 41 H 11.161128 9.420183 12.092317 10.499411 11.791029 42 H 9.286666 8.609466 10.444502 9.846018 10.697841 43 H 2.916715 4.305617 4.248343 5.304198 5.279231 44 H 9.939033 8.456562 10.713884 9.349850 10.443605 45 H 1.084567 3.403673 2.134122 3.874687 3.386217 46 H 3.393879 1.083581 3.874580 2.149172 3.394923 47 H 2.149506 3.875166 1.084117 3.408308 2.156272 48 H 3.874431 2.150727 3.408200 1.084214 2.154815 31 32 33 34 35 31 C 0.000000 32 H 9.799841 0.000000 33 H 8.403102 3.329773 0.000000 34 H 9.950909 2.562826 1.782868 0.000000 35 H 8.215370 3.061726 4.265772 4.697965 0.000000 36 H 9.953755 2.504503 4.746071 4.522249 1.777666 37 H 8.995445 2.488795 4.908806 4.832106 1.774779 38 H 8.737675 4.038582 2.563437 3.505071 3.448606 39 H 10.464899 4.299281 4.512475 4.669092 3.445225 40 H 13.943139 4.520946 6.127674 4.695852 6.457434 41 H 12.941175 5.784695 6.576969 6.216469 5.488077 42 H 12.008470 4.678264 3.638304 2.535480 6.705428 43 H 6.621971 5.167878 4.628295 5.204500 5.929184 44 H 11.475970 6.867004 4.776772 5.186022 7.125579 45 H 4.587804 6.828841 5.988946 7.001954 6.638891 46 H 4.602083 5.586702 4.480338 5.947010 3.800473 47 H 2.673692 8.952674 7.782711 9.073520 8.134355 48 H 2.673160 8.063537 6.713004 8.308734 6.055249 36 37 38 39 40 36 H 0.000000 37 H 1.774255 0.000000 38 H 3.961632 4.800048 0.000000 39 H 3.090215 4.629985 2.394877 0.000000 40 H 4.979783 6.202507 5.991931 4.955593 0.000000 41 H 4.458514 6.228760 4.730844 2.502789 4.297050 42 H 6.203934 6.991045 4.581372 5.342713 4.208088 43 H 6.843912 5.658381 6.593081 8.269572 9.365165 44 H 7.148977 8.298283 3.770568 4.603950 6.609301 45 H 7.954510 6.669777 7.471350 9.246298 11.196786 46 H 5.515331 4.925324 4.350505 5.921634 9.467625 47 H 9.687827 8.463448 8.849398 10.687594 13.301321 48 H 7.822993 7.181013 6.452771 8.001320 11.902403 41 42 43 44 45 41 H 0.000000 42 H 6.123425 0.000000 43 H 10.430042 7.512317 0.000000 44 H 5.510158 4.167960 9.334203 0.000000 45 H 11.599998 9.305076 2.265816 10.379331 0.000000 46 H 8.397934 8.034896 4.774721 7.670951 4.294663 47 H 13.145653 11.270069 4.704504 11.657250 2.461895 48 H 10.443447 10.269728 6.324476 9.346635 4.958836 46 47 48 46 H 0.000000 47 H 4.958679 0.000000 48 H 2.485763 4.300615 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2892373 0.0616908 0.0598172 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3107.1742192399 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : TetraHydroFuran, Eps= 7.425700 Eps(inf)= 1.974025 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-44069.chk" B after Tr= 0.000424 0.000155 -0.000214 Rot= 1.000000 -0.000009 -0.000011 -0.000011 Ang= -0.00 deg. ExpMin= 1.17D-01 ExpMax= 2.19D+04 ExpMxC= 3.30D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 1009 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 1009 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 41181075. Iteration 1 A*A^-1 deviation from unit magnitude is 3.89D-15 for 2036. Iteration 1 A*A^-1 deviation from orthogonality is 2.66D-15 for 2304 1082. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 2036. Iteration 1 A^-1*A deviation from orthogonality is 2.33D-15 for 2395 726. Error on total polarization charges = 0.00946 SCF Done: E(RM062X) = -1794.87932386 A.U. after 10 cycles NFock= 10 Conv=0.84D-08 -V/T= 2.0070 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000030963 0.000037661 0.000008752 2 9 0.000001948 0.000002792 -0.000000194 3 9 0.000001873 0.000005199 0.000001992 4 8 0.000006928 -0.000005055 0.000004554 5 7 0.000101896 0.000084857 0.000064616 6 7 -0.000002371 0.000034527 -0.000007293 7 7 -0.000020000 -0.000016574 -0.000013276 8 7 0.000013122 0.000009252 0.000017314 9 7 -0.036001971 -0.010210752 0.016887658 10 6 -0.000008047 0.000018026 -0.000011783 11 6 0.000004501 0.000021973 -0.000015000 12 6 -0.000068310 -0.000059401 0.000004321 13 6 -0.000004645 0.000020671 0.000013426 14 6 0.000020904 0.000012172 -0.000012075 15 6 0.000023849 -0.000059162 -0.000010812 16 6 -0.000000271 -0.000006480 0.000000815 17 6 -0.000000516 0.000004105 -0.000001190 18 6 0.000025678 -0.000049080 -0.000047367 19 6 0.000003169 -0.000003332 0.000001471 20 6 -0.000002382 0.000014478 0.000002956 21 6 -0.000069462 -0.000071175 -0.000060683 22 6 -0.000011199 0.000000173 0.000026957 23 6 0.000000204 -0.000012651 -0.000002548 24 6 -0.000103459 -0.000024012 0.000039389 25 6 -0.000003941 -0.000005548 -0.000000104 26 6 0.000168144 0.000024219 -0.000006178 27 6 0.000105433 0.000030738 -0.000123340 28 6 -0.000011723 -0.000141000 0.000417559 29 6 -0.000376080 0.000043667 -0.000241099 30 6 0.000899646 0.000259851 -0.000414578 31 6 0.035228213 0.009994394 -0.016528081 32 1 -0.000013170 -0.000005274 -0.000015294 33 1 0.000000232 0.000007438 -0.000010059 34 1 0.000021028 -0.000001240 0.000008425 35 1 -0.000003589 0.000004088 -0.000003615 36 1 -0.000001392 -0.000009201 0.000008137 37 1 0.000004508 0.000001782 -0.000005339 38 1 -0.000005880 0.000001963 -0.000002230 39 1 0.000002350 -0.000011188 -0.000001681 40 1 -0.000002133 0.000004003 -0.000000416 41 1 0.000000949 -0.000003575 -0.000000388 42 1 0.000025864 0.000024552 0.000027535 43 1 0.000001307 -0.000004656 0.000003753 44 1 0.000000943 0.000002274 0.000006870 45 1 0.000017693 0.000015276 -0.000008772 46 1 0.000011587 0.000016389 -0.000007511 47 1 -0.000008969 -0.000004302 -0.000008186 48 1 -0.000003420 0.000007137 0.000012591 ------------------------------------------------------------------- Cartesian Forces: Max 0.036001971 RMS 0.004788055 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.041056597 RMS 0.002547070 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 -- RFO/linear search Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 63 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 -1 0 0 0 -1 0 0 -1 0 -1 -1 0 0 -1 0 -1 0 ITU= 0 -1 -1 0 -1 0 0 -1 -1 0 0 -1 0 -1 -1 0 0 -1 0 0 ITU= -1 -1 -1 0 -1 0 0 -1 -1 0 -1 -1 0 0 0 0 0 -1 0 0 ITU= 0 0 0 -1 1 1 0 1 0 0 0 Use linear search instead of GDIIS. Skip linear search -- no minimum in search direction. Steepest descent instead of Quadratic search. Steepest descent step scaled to max of 0.05000. Iteration 1 RMS(Cart)= 0.00314303 RMS(Int)= 0.00000021 Iteration 2 RMS(Cart)= 0.00000039 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29789 0.00002 0.00000 0.00002 0.00002 3.29792 R2 3.24214 -0.00004 0.00000 -0.00005 -0.00005 3.24209 R3 2.55466 -0.00000 0.00000 -0.00000 -0.00000 2.55466 R4 2.53214 -0.00000 0.00000 -0.00000 -0.00000 2.53213 R5 2.65867 -0.00000 0.00000 -0.00000 -0.00000 2.65867 R6 1.83932 0.00000 0.00000 0.00000 0.00000 1.83933 R7 2.54911 0.00000 0.00000 0.00000 0.00000 2.54911 R8 2.74121 -0.00000 0.00000 -0.00000 -0.00000 2.74121 R9 2.53552 0.00000 0.00000 0.00000 0.00000 2.53552 R10 2.44881 -0.00002 0.00000 -0.00003 -0.00003 2.44878 R11 2.60883 -0.00002 0.00000 -0.00002 -0.00002 2.60880 R12 2.49836 -0.00000 0.00000 -0.00000 -0.00000 2.49835 R13 2.49887 -0.00000 0.00000 -0.00000 -0.00000 2.49887 R14 2.56131 0.00000 0.00000 0.00000 0.00000 2.56131 R15 2.22104 -0.04106 0.00000 -0.05000 -0.05000 2.17104 R16 2.93978 0.00000 0.00000 0.00000 0.00000 2.93978 R17 2.92470 0.00000 0.00000 0.00000 0.00000 2.92470 R18 2.89475 -0.00001 0.00000 -0.00001 -0.00001 2.89474 R19 2.89269 0.00000 0.00000 0.00000 0.00000 2.89269 R20 2.84860 -0.00000 0.00000 -0.00001 -0.00001 2.84859 R21 2.06945 0.00000 0.00000 0.00000 0.00000 2.06946 R22 2.06504 0.00000 0.00000 0.00000 0.00000 2.06504 R23 2.05969 -0.00000 0.00000 -0.00000 -0.00000 2.05969 R24 2.63334 -0.00000 0.00000 -0.00000 -0.00000 2.63334 R25 2.63704 0.00000 0.00000 0.00000 0.00000 2.63704 R26 2.06067 -0.00000 0.00000 -0.00000 -0.00000 2.06067 R27 2.06425 -0.00000 0.00000 -0.00000 -0.00000 2.06425 R28 2.06363 0.00000 0.00000 0.00000 0.00000 2.06363 R29 2.61507 -0.00000 0.00000 -0.00000 -0.00000 2.61507 R30 2.63055 -0.00000 0.00000 -0.00000 -0.00000 2.63055 R31 2.04781 0.00000 0.00000 0.00000 0.00000 2.04781 R32 2.58573 0.00001 0.00000 0.00002 0.00002 2.58574 R33 2.78757 -0.00008 0.00000 -0.00010 -0.00010 2.78747 R34 2.62052 0.00000 0.00000 0.00000 0.00000 2.62052 R35 2.04592 -0.00000 0.00000 -0.00000 -0.00000 2.04592 R36 2.61806 0.00000 0.00000 0.00000 0.00000 2.61806 R37 2.04693 -0.00000 0.00000 -0.00000 -0.00000 2.04693 R38 2.04314 0.00000 0.00000 0.00000 0.00000 2.04314 R39 2.04065 0.00000 0.00000 0.00001 0.00001 2.04065 R40 2.64778 0.00013 0.00000 0.00015 0.00015 2.64793 R41 2.64690 0.00012 0.00000 0.00015 0.00015 2.64705 R42 2.04175 -0.00000 0.00000 -0.00000 -0.00000 2.04175 R43 2.61880 -0.00016 0.00000 -0.00019 -0.00019 2.61861 R44 2.04953 -0.00001 0.00000 -0.00002 -0.00002 2.04952 R45 2.62082 -0.00015 0.00000 -0.00019 -0.00019 2.62063 R46 2.04767 -0.00001 0.00000 -0.00001 -0.00001 2.04766 R47 2.64560 0.00030 0.00000 0.00037 0.00037 2.64597 R48 2.04868 -0.00001 0.00000 -0.00001 -0.00001 2.04867 R49 2.64361 0.00031 0.00000 0.00038 0.00038 2.64399 R50 2.04887 -0.00001 0.00000 -0.00001 -0.00001 2.04885 R51 2.71823 -0.00088 0.00000 -0.00107 -0.00107 2.71716 A1 1.56069 0.00001 0.00000 0.00001 0.00001 1.56070 A2 1.87653 -0.00000 0.00000 -0.00000 -0.00000 1.87653 A3 2.09763 -0.00000 0.00000 -0.00000 -0.00000 2.09763 A4 1.91311 0.00000 0.00000 0.00000 0.00000 1.91311 A5 2.26417 -0.00000 0.00000 -0.00000 -0.00000 2.26417 A6 1.95080 -0.00002 0.00000 -0.00003 -0.00003 1.95077 A7 1.79291 -0.00000 0.00000 -0.00000 -0.00000 1.79291 A8 1.79178 0.00000 0.00000 0.00000 0.00000 1.79178 A9 1.87142 -0.00001 0.00000 -0.00001 -0.00001 1.87141 A10 1.90154 -0.00000 0.00000 -0.00000 -0.00000 1.90153 A11 1.92968 0.00000 0.00000 0.00001 0.00001 1.92969 A12 1.92143 0.00000 0.00000 0.00000 0.00000 1.92143 A13 1.91080 -0.00000 0.00000 -0.00000 -0.00000 1.91080 A14 1.92816 0.00001 0.00000 0.00001 0.00001 1.92817 A15 1.94037 0.00000 0.00000 0.00000 0.00000 1.94037 A16 1.94831 0.00000 0.00000 0.00000 0.00000 1.94831 A17 1.85794 0.00000 0.00000 0.00000 0.00000 1.85795 A18 1.92052 -0.00000 0.00000 -0.00000 -0.00000 1.92052 A19 1.91225 0.00000 0.00000 0.00000 0.00000 1.91225 A20 1.88233 -0.00000 0.00000 -0.00000 -0.00000 1.88232 A21 1.92769 0.00000 0.00000 0.00000 0.00000 1.92769 A22 1.89956 -0.00001 0.00000 -0.00001 -0.00001 1.89954 A23 1.87773 0.00001 0.00000 0.00001 0.00001 1.87774 A24 1.89374 -0.00001 0.00000 -0.00002 -0.00002 1.89372 A25 1.95281 0.00002 0.00000 0.00002 0.00002 1.95283 A26 1.91173 -0.00000 0.00000 -0.00000 -0.00000 1.91172 A27 2.13275 -0.00001 0.00000 -0.00001 -0.00001 2.13274 A28 2.11511 0.00000 0.00000 0.00000 0.00000 2.11511 A29 2.03533 0.00000 0.00000 0.00000 0.00000 2.03533 A30 1.91670 0.00000 0.00000 0.00000 0.00000 1.91670 A31 1.92917 -0.00000 0.00000 -0.00000 -0.00000 1.92917 A32 1.91896 0.00000 0.00000 0.00000 0.00000 1.91896 A33 1.90336 0.00000 0.00000 0.00000 0.00000 1.90336 A34 1.89923 -0.00000 0.00000 -0.00000 -0.00000 1.89923 A35 1.89598 -0.00000 0.00000 -0.00000 -0.00000 1.89598 A36 1.98862 0.00001 0.00000 0.00001 0.00001 1.98863 A37 2.11411 -0.00000 0.00000 -0.00000 -0.00000 2.11411 A38 2.18045 -0.00001 0.00000 -0.00001 -0.00001 2.18044 A39 2.07465 -0.00000 0.00000 -0.00000 -0.00000 2.07465 A40 2.04848 0.00000 0.00000 0.00000 0.00000 2.04849 A41 2.16002 -0.00000 0.00000 -0.00000 -0.00000 2.16002 A42 2.12734 -0.00000 0.00000 -0.00000 -0.00000 2.12734 A43 2.06261 0.00000 0.00000 0.00000 0.00000 2.06261 A44 2.09320 0.00000 0.00000 0.00000 0.00000 2.09320 A45 2.00318 0.00003 0.00000 0.00004 0.00004 2.00322 A46 2.07569 -0.00002 0.00000 -0.00002 -0.00002 2.07566 A47 2.20430 -0.00001 0.00000 -0.00001 -0.00001 2.20429 A48 2.04235 -0.00000 0.00000 -0.00000 -0.00000 2.04235 A49 2.11487 0.00000 0.00000 0.00000 0.00000 2.11488 A50 2.12596 -0.00000 0.00000 -0.00000 -0.00000 2.12596 A51 2.06722 -0.00000 0.00000 -0.00000 -0.00000 2.06722 A52 2.12493 -0.00000 0.00000 -0.00000 -0.00000 2.12493 A53 2.09104 0.00000 0.00000 0.00000 0.00000 2.09104 A54 1.92543 -0.00000 0.00000 -0.00000 -0.00000 1.92543 A55 2.13949 -0.00000 0.00000 -0.00000 -0.00000 2.13949 A56 2.21824 0.00000 0.00000 0.00000 0.00000 2.21825 A57 1.92145 -0.00002 0.00000 -0.00002 -0.00002 1.92143 A58 2.10985 0.00001 0.00000 0.00001 0.00001 2.10986 A59 2.25185 0.00001 0.00000 0.00002 0.00002 2.25187 A60 2.06682 -0.00000 0.00000 -0.00000 -0.00000 2.06681 A61 2.08226 -0.00000 0.00000 -0.00000 -0.00000 2.08226 A62 2.13411 0.00000 0.00000 0.00000 0.00000 2.13411 A63 2.11854 -0.00004 0.00000 -0.00004 -0.00004 2.11850 A64 2.08481 -0.00006 0.00000 -0.00007 -0.00007 2.08475 A65 2.07983 0.00009 0.00000 0.00011 0.00011 2.07994 A66 2.00136 0.00000 0.00000 0.00000 0.00000 2.00136 A67 2.12467 -0.00000 0.00000 -0.00000 -0.00000 2.12467 A68 2.15714 0.00000 0.00000 0.00000 0.00000 2.15714 A69 2.10631 0.00001 0.00000 0.00001 0.00001 2.10632 A70 2.09971 0.00001 0.00000 0.00002 0.00002 2.09973 A71 2.07709 -0.00002 0.00000 -0.00003 -0.00003 2.07706 A72 2.10537 0.00001 0.00000 0.00001 0.00001 2.10538 A73 2.07627 0.00001 0.00000 0.00001 0.00001 2.07629 A74 2.10154 -0.00002 0.00000 -0.00003 -0.00003 2.10152 A75 2.08716 -0.00009 0.00000 -0.00011 -0.00011 2.08705 A76 2.10296 0.00005 0.00000 0.00006 0.00006 2.10301 A77 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0.00001 0.00001 1.25883 D48 -3.04250 0.00001 0.00000 0.00001 0.00001 -3.04250 D49 0.10012 0.00001 0.00000 0.00001 0.00001 0.10014 D50 1.18267 0.00001 0.00000 0.00002 0.00002 1.18268 D51 -1.95789 0.00002 0.00000 0.00002 0.00002 -1.95787 D52 -0.93617 0.00001 0.00000 0.00001 0.00001 -0.93616 D53 2.20646 0.00001 0.00000 0.00002 0.00002 2.20648 D54 1.10784 -0.00001 0.00000 -0.00001 -0.00001 1.10783 D55 -0.99298 -0.00001 0.00000 -0.00001 -0.00001 -0.99299 D56 -3.08607 -0.00001 0.00000 -0.00001 -0.00001 -3.08608 D57 -1.05982 -0.00001 0.00000 -0.00001 -0.00001 -1.05983 D58 3.12255 -0.00001 0.00000 -0.00001 -0.00001 3.12253 D59 1.02945 -0.00000 0.00000 -0.00001 -0.00001 1.02944 D60 -3.12657 -0.00000 0.00000 -0.00000 -0.00000 -3.12657 D61 1.05580 -0.00001 0.00000 -0.00001 -0.00001 1.05580 D62 -1.03729 -0.00000 0.00000 -0.00000 -0.00000 -1.03729 D63 1.85875 -0.00000 0.00000 -0.00001 -0.00001 1.85874 D64 -1.28582 0.00002 0.00000 0.00002 0.00002 -1.28580 D65 -2.26138 -0.00000 0.00000 -0.00001 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-0.00000 0.00000 -0.00000 -0.00000 -0.00733 D85 0.00543 -0.00001 0.00000 -0.00001 -0.00001 0.00542 D86 -3.12750 0.00001 0.00000 0.00001 0.00001 -3.12749 D87 3.14080 -0.00004 0.00000 -0.00005 -0.00005 3.14076 D88 0.00787 -0.00002 0.00000 -0.00002 -0.00002 0.00785 D89 -2.96516 -0.00001 0.00000 -0.00002 -0.00002 -2.96517 D90 0.17575 0.00000 0.00000 0.00000 0.00000 0.17575 D91 0.18289 0.00002 0.00000 0.00002 0.00002 0.18291 D92 -2.95939 0.00003 0.00000 0.00004 0.00004 -2.95935 D93 3.14090 0.00000 0.00000 0.00000 0.00000 3.14090 D94 -0.00124 -0.00000 0.00000 -0.00000 -0.00000 -0.00125 D95 -0.00249 -0.00000 0.00000 -0.00000 -0.00000 -0.00249 D96 3.13855 -0.00000 0.00000 -0.00000 -0.00000 3.13855 D97 3.14024 -0.00000 0.00000 -0.00000 -0.00000 3.14024 D98 -0.00080 0.00000 0.00000 0.00000 0.00000 -0.00080 D99 -0.00144 -0.00001 0.00000 -0.00001 -0.00001 -0.00145 D100 3.14071 -0.00000 0.00000 -0.00000 -0.00000 3.14070 D101 -3.13432 0.00001 0.00000 0.00002 0.00002 -3.13430 D102 0.02031 0.00001 0.00000 0.00001 0.00001 0.02032 D103 0.00796 -0.00000 0.00000 -0.00000 -0.00000 0.00796 D104 -3.12060 -0.00001 0.00000 -0.00001 -0.00001 -3.12061 D105 3.13625 -0.00002 0.00000 -0.00003 -0.00003 3.13622 D106 -0.00332 -0.00000 0.00000 -0.00001 -0.00001 -0.00332 D107 -0.00601 -0.00001 0.00000 -0.00001 -0.00001 -0.00602 D108 3.13761 0.00001 0.00000 0.00001 0.00001 3.13762 D109 -0.00453 0.00001 0.00000 0.00001 0.00001 -0.00452 D110 -3.13955 0.00000 0.00000 0.00000 0.00000 -3.13955 D111 3.12419 0.00001 0.00000 0.00002 0.00002 3.12421 D112 -0.01082 0.00001 0.00000 0.00001 0.00001 -0.01081 D113 0.00068 0.00001 0.00000 0.00001 0.00001 0.00070 D114 -3.13944 0.00001 0.00000 0.00002 0.00002 -3.13943 D115 3.14022 -0.00001 0.00000 -0.00001 -0.00001 3.14021 D116 0.00009 -0.00001 0.00000 -0.00001 -0.00001 0.00009 D117 -0.00091 -0.00000 0.00000 -0.00001 -0.00001 -0.00091 D118 -3.13921 -0.00001 0.00000 -0.00001 -0.00001 -3.13923 D119 3.13414 0.00000 0.00000 0.00000 0.00000 3.13415 D120 -0.00416 -0.00000 0.00000 -0.00000 -0.00000 -0.00417 D121 0.00282 -0.00000 0.00000 -0.00001 -0.00001 0.00282 D122 3.14113 0.00000 0.00000 0.00000 0.00000 3.14113 D123 -3.14023 -0.00001 0.00000 -0.00001 -0.00001 -3.14023 D124 -0.00192 -0.00000 0.00000 -0.00000 -0.00000 -0.00192 Item Value Threshold Converged? Maximum Force 0.041057 0.000002 NO RMS Force 0.002547 0.000001 NO Maximum Displacement 0.044538 0.000006 NO RMS Displacement 0.003143 0.000004 NO Predicted change in Energy=-1.978649D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.756233 -1.547600 2.613988 2 9 0 -3.556430 -0.927556 1.739444 3 9 0 -6.937152 -0.988385 -1.494846 4 8 0 -0.783400 0.309652 -1.219796 5 7 0 -2.205782 2.003386 0.788338 6 7 0 1.569482 -1.036062 0.239722 7 7 0 -1.994175 2.745176 -0.318274 8 7 0 -3.831626 3.465372 0.770706 9 7 0 8.688458 0.768279 -1.733531 10 6 0 -1.506627 -0.178629 -0.116206 11 6 0 -0.866631 -1.537329 0.289300 12 6 0 -1.389265 0.833128 1.049084 13 6 0 -2.975957 -0.397387 -0.489994 14 6 0 -0.779050 -2.486608 -0.908357 15 6 0 0.498749 -1.348284 0.899450 16 6 0 -3.934693 -0.766140 0.451654 17 6 0 -3.419278 -0.235816 -1.803260 18 6 0 2.668653 -0.929844 1.068200 19 6 0 -5.269690 -0.970951 0.150265 20 6 0 -4.750581 -0.432167 -2.159374 21 6 0 -3.310040 2.435738 1.415998 22 6 0 2.414761 -1.169308 2.391260 23 6 0 -5.651044 -0.796442 -1.171519 24 6 0 3.973522 -0.573044 0.480125 25 6 0 -2.993102 3.610544 -0.284223 26 6 0 5.156769 -0.653939 1.226326 27 6 0 4.034450 -0.144785 -0.852166 28 6 0 6.373820 -0.306935 0.661911 29 6 0 5.247284 0.202788 -1.427826 30 6 0 6.420498 0.123625 -0.669615 31 6 0 7.681104 0.482101 -1.261059 32 1 0 -1.518983 -1.971402 1.054336 33 1 0 -0.345031 1.143531 1.134987 34 1 0 -1.720917 0.404188 1.994595 35 1 0 -0.118119 -2.065310 -1.666497 36 1 0 -1.767740 -2.644603 -1.345130 37 1 0 -0.379879 -3.451983 -0.590180 38 1 0 -1.022010 1.246187 -1.335286 39 1 0 -2.693153 0.042791 -2.557862 40 1 0 -5.980370 -1.253058 0.916746 41 1 0 -5.091988 -0.307589 -3.179778 42 1 0 -3.680983 1.978690 2.322895 43 1 0 3.093721 -1.137968 3.230391 44 1 0 -3.113094 4.370123 -1.043178 45 1 0 5.133421 -1.001744 2.253339 46 1 0 3.117855 -0.087050 -1.427197 47 1 0 7.287653 -0.372494 1.241485 48 1 0 5.291953 0.535930 -2.458614 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.443911 0.000000 3 F 8.739759 4.679060 0.000000 4 O 4.529652 4.239986 6.295174 0.000000 5 N 4.971522 3.364413 6.045617 2.987392 0.000000 6 N 2.561286 5.341902 8.681810 3.078505 4.877689 7 N 5.881397 4.490413 6.305301 2.865396 1.348933 8 N 7.041024 4.506884 5.883279 4.817919 2.186568 9 N 9.337259 12.840354 15.725855 9.496860 11.250323 10 C 3.801128 2.864616 5.661003 1.406906 2.463374 11 C 2.835130 3.116049 6.351043 2.386554 3.818250 12 C 3.566504 2.876319 6.369343 2.406017 1.450583 13 C 4.988680 2.363984 4.129173 2.416572 2.826838 14 C 3.955469 4.141900 6.364815 2.813554 5.007434 15 C 1.745183 4.162581 7.820153 2.980581 4.308193 16 C 5.224093 1.351866 3.585110 3.725818 3.282189 17 C 6.218339 3.612211 3.610667 2.754237 3.633591 18 C 2.535436 6.261169 9.942038 4.322956 5.695812 19 C 6.535610 2.337227 2.342461 4.862490 4.317563 20 C 7.372528 4.107577 2.352035 4.143866 4.593139 21 C 5.816935 3.387783 5.775255 4.225111 1.341742 22 C 1.715642 6.011525 10.128811 5.045322 5.829646 23 C 7.479805 3.588635 1.339946 4.991967 4.852824 24 C 3.981718 7.642757 11.095757 5.128078 6.701999 25 C 7.004540 5.000691 6.178291 4.080927 2.086436 26 C 4.699889 8.732583 12.400788 6.495970 7.839667 27 C 4.972809 8.059196 11.022738 4.853179 6.800470 28 C 6.075125 10.007803 13.501776 7.426089 8.886121 29 C 6.290442 9.424153 12.242706 6.035217 7.981337 30 C 6.757140 10.317347 13.429236 7.227272 8.948287 31 C 8.190819 11.716327 14.693890 8.466361 10.211017 32 H 2.790829 2.389598 6.068048 3.303932 4.042448 33 H 3.262270 3.868831 7.410610 2.536242 2.078921 34 H 3.213937 2.282050 6.428418 3.349654 2.060967 35 H 4.399440 4.971610 6.905681 2.506509 5.190265 36 H 4.821666 3.957557 5.430312 3.116449 5.132969 37 H 3.896680 4.678713 7.062971 3.835250 5.915682 38 H 5.154042 4.538988 6.325162 0.973329 2.546458 39 H 6.416824 4.489283 4.494981 2.347081 3.908774 40 H 6.953359 2.580362 2.607922 5.832270 4.986826 41 H 8.325084 5.190476 2.589809 4.773515 5.423719 42 H 5.675239 2.966849 5.829349 4.871584 2.128777 43 H 2.451857 6.818483 11.089123 6.077157 6.626950 44 H 7.960276 6.000411 6.598563 4.684666 3.127157 45 H 4.425812 8.705350 12.639138 6.985070 8.064797 46 H 4.903228 7.435062 10.095551 3.926854 6.133485 47 H 6.776731 10.869691 14.498686 8.465525 9.796706 48 H 7.116540 9.902493 12.361367 6.204497 8.301335 6 7 8 9 10 6 N 0.000000 7 N 5.225780 0.000000 8 N 7.051015 2.254059 0.000000 9 N 7.604550 10.955808 13.049828 0.000000 10 C 3.213148 2.971056 4.412593 10.365911 0.000000 11 C 2.487644 4.469939 5.835235 10.035307 1.555666 12 C 3.592092 2.427243 3.601573 10.455030 1.547685 13 C 4.647731 3.296830 4.152402 11.788288 1.531830 14 C 2.989611 5.403360 6.896633 10.045342 2.546299 15 C 1.295837 4.945092 6.476110 8.859105 2.534005 16 C 5.514863 4.085063 4.244775 12.902457 2.561862 17 C 5.449945 3.622488 4.527044 12.149499 2.551011 18 C 1.380520 6.096724 7.852391 6.853566 4.404555 19 C 6.840067 4.975754 4.704672 14.191670 3.854792 20 C 6.787013 4.591616 4.961921 13.499266 3.842142 21 C 6.103012 2.198852 1.322346 12.516545 3.526311 22 C 2.315462 6.488719 7.945049 7.754187 4.758793 23 C 7.361047 5.161761 5.024498 14.435564 4.321061 24 C 2.459997 6.874695 8.792813 5.378665 5.526590 25 C 6.533195 1.322072 1.355386 12.109410 4.073779 26 C 3.740058 8.066956 9.897856 4.822477 6.813894 27 C 2.839482 6.706806 8.805799 4.823927 5.589840 28 C 4.877656 8.960998 10.880866 3.500254 7.919809 29 C 4.223942 7.754584 9.894675 3.500702 6.890655 30 C 5.069923 8.820584 10.878780 2.586723 7.952165 31 C 6.473722 9.981051 12.065278 1.148864 9.282330 32 H 3.328224 4.935177 5.915004 10.930229 2.141111 33 H 3.036031 2.719727 4.204758 9.485416 2.159375 34 H 3.997577 3.302160 3.914568 11.062846 2.200245 35 H 2.746092 5.336485 7.093556 9.251460 2.809078 36 H 4.029418 5.491395 6.787354 11.005938 2.767572 37 H 3.213319 6.409732 7.849609 10.067402 3.494146 38 H 3.795410 2.055818 4.153785 9.730374 1.936778 39 H 5.211569 3.578716 4.908110 11.434461 2.723702 40 H 7.583252 5.779351 5.186715 15.042748 4.715482 41 H 7.523219 5.206152 5.606253 13.897834 4.717723 42 H 6.402790 3.226235 2.154578 13.073742 3.915491 43 H 3.358243 7.318369 8.671863 7.718509 5.769163 44 H 7.266305 2.101884 2.150590 12.358256 4.912348 45 H 4.093592 8.453120 10.125482 5.627290 7.098063 46 H 2.465096 5.948451 8.108376 5.644204 4.807589 47 H 5.843058 9.914890 11.772391 3.480566 8.900576 48 H 4.858905 7.908824 10.111866 3.480801 7.226213 11 12 13 14 15 11 C 0.000000 12 C 2.543519 0.000000 13 C 2.521115 2.529925 0.000000 14 C 1.530746 3.901870 3.060437 0.000000 15 C 1.507409 2.888866 3.861132 2.489320 0.000000 16 C 3.167664 3.064928 1.393503 3.842880 4.493865 17 C 3.548063 3.660527 1.395460 3.582977 4.888063 18 C 3.670688 4.424380 5.879889 4.268131 2.216315 19 C 4.441514 4.372673 2.449514 4.856310 5.829112 20 C 4.722548 4.815976 2.436664 4.643149 6.144196 21 C 4.798433 2.528312 3.430892 6.003169 5.393748 22 C 3.914230 4.503532 6.160951 4.777360 2.434878 23 C 5.057026 5.074380 2.789231 5.163549 6.512556 24 C 4.938961 5.573196 7.019063 5.308158 3.584812 25 C 5.599232 3.473332 4.013246 6.516658 6.179327 26 C 6.159524 6.715158 8.315817 6.568827 4.720817 27 C 5.221371 5.829902 7.024300 5.353230 4.125258 28 C 7.353695 7.855898 9.420902 7.640698 5.971372 29 C 6.584564 7.111694 8.298279 6.619622 5.510954 30 C 7.535286 8.028059 9.412603 7.661841 6.300444 31 C 8.918827 9.366514 10.721054 8.972839 7.720384 32 H 1.095108 2.807533 2.642962 2.159885 2.117430 33 H 2.859067 1.092774 3.454962 4.188262 2.641322 34 H 2.721640 1.089942 2.896693 4.203683 3.032725 35 H 2.159671 4.170269 3.511889 1.090458 2.734728 36 H 2.170118 4.239117 2.690915 1.092356 3.443189 37 H 2.162478 4.697683 4.010014 1.092026 2.723331 38 H 3.226668 2.447594 2.689566 3.764978 3.746736 39 H 3.733537 3.915969 2.133030 3.575265 4.906764 40 H 5.159925 5.044594 3.426016 5.648573 6.479842 41 H 5.603607 5.735387 3.423535 5.339374 6.998534 42 H 4.941505 2.861271 3.749019 6.229052 5.528572 43 H 4.949130 5.361016 7.157563 5.826355 3.494481 44 H 6.459109 4.456398 4.801456 7.244357 7.037002 45 H 6.336002 6.882037 8.582140 6.867201 4.840795 46 H 4.574472 5.224254 6.173265 4.605751 3.723400 47 H 8.291914 8.762388 10.408666 8.611793 6.867195 48 H 7.055323 7.551884 8.550139 6.956731 6.148305 16 17 18 19 20 16 C 0.000000 17 C 2.373085 0.000000 18 C 6.634086 6.766821 0.000000 19 C 1.383835 2.789392 7.991344 0.000000 20 C 2.755844 1.392027 8.106167 2.427796 0.000000 21 C 3.401790 4.184825 6.869707 4.128903 4.804511 22 C 6.651329 7.245786 1.368317 8.007008 8.520198 23 C 2.362513 2.386247 8.616930 1.386721 1.385420 24 C 7.910623 7.744744 1.475066 9.257651 9.115743 25 C 4.536900 4.157353 7.382387 5.134367 4.790452 26 C 9.125096 9.105043 2.508356 10.486632 10.472237 27 C 8.098967 7.514714 2.483853 9.394383 8.886403 28 C 10.320877 10.098856 3.779067 11.673646 11.477266 29 C 9.422312 8.685771 3.763288 10.699288 10.044682 30 C 10.453655 9.911385 4.266865 11.769911 11.283674 31 C 11.807550 11.136780 5.704709 13.108251 12.497586 32 H 2.766141 3.845678 4.315244 3.985731 4.810448 33 H 4.123040 4.470670 3.658638 5.449126 5.722282 34 H 2.941282 4.209245 4.680403 4.229226 5.209013 35 H 4.554189 3.776692 4.066197 5.571079 4.936576 36 H 3.384189 2.956301 5.333492 4.159443 3.802001 37 H 4.575573 4.588381 4.290100 5.532994 5.539377 38 H 3.965644 2.856961 4.912519 5.016507 4.171119 39 H 3.354545 1.083653 6.545480 3.873005 2.148811 40 H 2.153647 3.872003 8.656385 1.082656 3.413028 41 H 3.838866 2.167466 8.869051 3.400120 1.083191 42 H 3.331667 4.690168 7.095893 3.993081 5.200674 43 H 7.566917 8.280741 2.213384 8.914130 9.543626 44 H 5.412092 4.678264 8.122571 5.882371 5.195118 45 H 9.248366 9.496910 2.735837 10.613604 10.839279 46 H 7.330053 6.549631 2.671908 8.580243 7.909961 47 H 11.256990 11.132274 4.655730 12.618865 12.509535 48 H 9.761969 8.769870 4.633424 10.982952 10.093525 21 22 23 24 25 21 C 0.000000 22 C 6.835264 0.000000 23 C 4.756315 8.825510 0.000000 24 C 7.935925 2.537263 9.767809 0.000000 25 C 2.090782 7.697413 5.222401 8.162137 0.000000 26 C 9.014929 3.023456 11.071530 1.401226 9.321372 27 C 8.108342 3.767340 9.712643 1.400756 7.988213 28 C 10.092970 4.405506 12.173678 2.421836 10.197110 29 C 9.289844 4.948863 10.947041 2.421706 8.990250 30 C 10.216605 5.204475 12.116953 2.791943 10.046044 31 C 11.479921 6.618229 13.393613 4.229801 11.166022 32 H 4.770909 4.231437 4.838273 5.696730 5.926456 33 H 3.246544 3.813646 6.102232 4.693119 3.887492 34 H 2.643347 4.442641 5.187648 5.972875 4.134270 35 H 6.320568 4.866590 5.698095 4.855551 6.510878 36 H 5.984345 5.799173 4.304171 6.370635 6.461725 37 H 6.875744 4.680768 5.930854 5.327846 7.536699 38 H 3.770899 5.615439 5.062322 5.617887 3.252710 39 H 4.679563 7.214830 3.372741 7.352086 4.241257 40 H 4.581172 8.524050 2.162823 9.986642 5.832728 41 H 5.641129 9.387773 2.141174 9.780021 5.304839 42 H 1.081181 6.860952 4.877850 8.276387 3.151696 43 H 7.554572 1.079866 9.796140 2.942304 8.482352 44 H 3.134993 8.546218 5.757696 8.773567 1.080450 45 H 9.154751 2.727309 11.317088 2.161813 9.682603 46 H 7.467667 4.030662 8.801261 2.146214 7.233422 47 H 10.964840 5.069711 13.168606 3.406369 11.130422 48 H 9.623730 5.891294 11.098694 3.406505 9.100734 26 27 28 29 30 26 C 0.000000 27 C 2.416396 0.000000 28 C 1.385709 2.791303 0.000000 29 C 2.790466 1.386779 2.428148 0.000000 30 C 2.407532 2.408027 1.400186 1.399137 0.000000 31 C 3.721551 3.722669 2.455480 2.455465 1.437859 32 H 6.806684 6.149138 8.075938 7.527987 8.390263 33 H 5.788700 4.978794 6.889892 6.223102 7.075958 34 H 7.000888 6.444352 8.234470 7.765909 8.570844 35 H 6.179389 4.647084 7.117489 5.829990 6.966975 36 H 7.650095 6.336995 8.705050 7.571329 8.669870 37 H 6.463993 5.522001 7.554568 6.761949 7.683516 38 H 6.953391 5.266498 7.816603 6.356201 7.556070 39 H 8.742241 6.942998 9.628044 8.022039 9.307559 40 H 11.157538 10.230051 12.392986 11.561865 12.577493 41 H 11.161126 9.419987 12.092284 10.499064 11.790852 42 H 9.286499 8.609185 10.444233 9.845592 10.697490 43 H 2.916630 4.305655 4.248148 5.304192 5.279121 44 H 9.938938 8.456256 10.713718 9.349361 10.443260 45 H 1.084559 3.403862 2.134008 3.874898 3.386249 46 H 3.394071 1.083578 3.874794 2.149063 3.394962 47 H 2.149443 3.875378 1.084110 3.408706 2.156477 48 H 3.874642 2.150665 3.408598 1.084206 2.155024 31 32 33 34 35 31 C 0.000000 32 H 9.799098 0.000000 33 H 8.402224 3.329786 0.000000 34 H 9.950043 2.562868 1.782867 0.000000 35 H 8.214717 3.061727 4.265732 4.697976 0.000000 36 H 9.953090 2.504499 4.746055 4.522287 1.777668 37 H 8.994806 2.488797 4.908784 4.832132 1.774778 38 H 8.736906 4.038583 2.563414 3.505074 3.448584 39 H 10.464220 4.299259 4.512476 4.669124 3.445202 40 H 13.942363 4.520943 6.127668 4.695867 6.457467 41 H 12.940516 5.784666 6.576971 6.216501 5.488075 42 H 12.007561 4.678323 3.638295 2.535487 6.705459 43 H 6.621317 5.167868 4.628279 5.204438 5.929199 44 H 11.475143 6.867001 4.776764 5.186026 7.125532 45 H 4.587317 6.828786 5.988853 7.001824 6.638898 46 H 4.601606 5.586506 4.480033 5.946738 3.800304 47 H 2.673549 8.952561 7.782514 9.073298 8.134338 48 H 2.673028 8.063274 6.712580 8.308355 6.054980 36 37 38 39 40 36 H 0.000000 37 H 1.774252 0.000000 38 H 3.961622 4.800033 0.000000 39 H 3.090177 4.629952 2.394905 0.000000 40 H 4.979832 6.202547 5.991928 4.955595 0.000000 41 H 4.458497 6.228740 4.730865 2.502789 4.297050 42 H 6.204010 6.991101 4.581373 5.342780 4.208163 43 H 6.843912 5.658385 6.593091 8.269581 9.365112 44 H 7.148953 8.298254 3.770536 4.603957 6.609292 45 H 7.954494 6.669763 7.471329 9.246295 11.196696 46 H 5.515147 4.925192 4.350224 5.921408 9.467383 47 H 9.687785 8.463408 8.849315 10.687562 13.301175 48 H 7.822717 7.180820 6.452322 8.000934 11.902050 41 42 43 44 45 41 H 0.000000 42 H 6.123513 0.000000 43 H 10.430035 7.512238 0.000000 44 H 5.510179 4.167961 9.334186 0.000000 45 H 11.599983 9.304921 2.265738 10.379258 0.000000 46 H 8.397720 8.034592 4.774740 7.670632 4.294824 47 H 13.145618 11.269804 4.704334 11.657085 2.461811 48 H 10.443075 10.269273 6.324472 9.346085 4.959040 46 47 48 46 H 0.000000 47 H 4.958887 0.000000 48 H 2.485685 4.301022 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2893810 0.0617389 0.0598651 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3108.0537862034 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : TetraHydroFuran, Eps= 7.425700 Eps(inf)= 1.974025 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-44069.chk" B after Tr= -0.000431 -0.000135 0.000228 Rot= 1.000000 0.000003 0.000012 0.000010 Ang= 0.00 deg. ExpMin= 1.17D-01 ExpMax= 2.19D+04 ExpMxC= 3.30D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 1009 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 1009 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 41181075. Iteration 1 A*A^-1 deviation from unit magnitude is 4.44D-15 for 368. Iteration 1 A*A^-1 deviation from orthogonality is 2.97D-15 for 3429 3130. Iteration 1 A^-1*A deviation from unit magnitude is 4.44D-15 for 368. Iteration 1 A^-1*A deviation from orthogonality is 2.55D-15 for 1621 869. Error on total polarization charges = 0.00945 SCF Done: E(RM062X) = -1794.87981357 A.U. after 10 cycles NFock= 10 Conv=0.79D-08 -V/T= 2.0070 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000027117 0.000022524 -0.000000075 2 9 -0.000000327 0.000002539 -0.000000651 3 9 -0.000002784 0.000004480 0.000000692 4 8 0.000002954 0.000001007 -0.000000545 5 7 0.000095813 0.000084877 0.000062798 6 7 -0.000006938 0.000022650 0.000008691 7 7 -0.000021390 -0.000015614 -0.000009907 8 7 0.000009600 0.000011737 0.000013890 9 7 0.020422545 0.005812575 -0.009576938 10 6 -0.000004591 0.000010040 -0.000009297 11 6 0.000007782 0.000022111 -0.000011976 12 6 -0.000061407 -0.000060486 0.000003613 13 6 -0.000003992 0.000024074 0.000012006 14 6 0.000015785 0.000014921 -0.000011001 15 6 -0.000008740 -0.000066967 0.000023791 16 6 0.000001606 -0.000005675 0.000001432 17 6 -0.000000717 0.000003134 0.000000176 18 6 0.000005803 -0.000058082 0.000018457 19 6 0.000001759 -0.000003608 0.000000709 20 6 -0.000003818 0.000013564 0.000003246 21 6 -0.000062835 -0.000070854 -0.000059946 22 6 0.000005137 0.000014872 -0.000016239 23 6 0.000004140 -0.000011627 -0.000001858 24 6 0.000053442 0.000015575 -0.000035532 25 6 -0.000004813 -0.000004247 0.000001191 26 6 -0.000094067 -0.000016737 0.000000006 27 6 -0.000056332 -0.000043460 0.000059602 28 6 0.000007957 0.000072816 -0.000240814 29 6 0.000209412 0.000001706 0.000143634 30 6 -0.000511384 -0.000138822 0.000236028 31 6 -0.019984761 -0.005684813 0.009368653 32 1 -0.000014859 -0.000005391 -0.000016096 33 1 -0.000000418 0.000004775 -0.000009026 34 1 0.000021522 -0.000001815 0.000007144 35 1 -0.000003252 0.000003816 -0.000003061 36 1 -0.000002784 -0.000010658 0.000005133 37 1 0.000005064 0.000001981 -0.000004563 38 1 -0.000005200 -0.000001058 -0.000001981 39 1 0.000002906 -0.000010535 -0.000001037 40 1 -0.000002132 0.000003848 -0.000000364 41 1 0.000000553 -0.000003464 -0.000000528 42 1 0.000025513 0.000023829 0.000026725 43 1 -0.000000233 -0.000003146 -0.000004356 44 1 0.000000722 0.000002302 0.000006798 45 1 -0.000012114 0.000005044 0.000007602 46 1 -0.000009277 0.000008997 0.000008293 47 1 0.000006458 -0.000004583 -0.000000284 48 1 -0.000000192 0.000011850 -0.000004234 ------------------------------------------------------------------- Cartesian Forces: Max 0.020422545 RMS 0.002716475 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.023292824 RMS 0.001445056 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 -- RFO/linear search Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 63 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 -1 0 0 0 -1 0 0 -1 0 -1 -1 0 0 -1 0 -1 ITU= 0 0 -1 -1 0 -1 0 0 -1 -1 0 0 -1 0 -1 -1 0 0 -1 0 ITU= 0 -1 -1 -1 0 -1 0 0 -1 -1 0 -1 -1 0 0 0 0 0 -1 0 ITU= 0 0 0 0 -1 1 1 0 1 0 0 0 Use linear search instead of GDIIS. Skip linear search -- no minimum in search direction. Steepest descent instead of Quadratic search. Steepest descent step scaled to max of 0.05000. Iteration 1 RMS(Cart)= 0.00313422 RMS(Int)= 0.00000019 Iteration 2 RMS(Cart)= 0.00000037 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29792 -0.00001 0.00000 -0.00002 -0.00002 3.29789 R2 3.24209 0.00002 0.00000 0.00005 0.00005 3.24214 R3 2.55466 -0.00000 0.00000 -0.00000 -0.00000 2.55465 R4 2.53213 0.00000 0.00000 0.00000 0.00000 2.53214 R5 2.65867 0.00000 0.00000 0.00000 0.00000 2.65867 R6 1.83933 -0.00000 0.00000 -0.00000 -0.00000 1.83932 R7 2.54911 -0.00000 0.00000 -0.00000 -0.00000 2.54911 R8 2.74121 0.00000 0.00000 0.00001 0.00001 2.74121 R9 2.53552 -0.00000 0.00000 -0.00000 -0.00000 2.53552 R10 2.44878 0.00001 0.00000 0.00003 0.00003 2.44881 R11 2.60880 0.00001 0.00000 0.00002 0.00002 2.60883 R12 2.49835 0.00000 0.00000 0.00000 0.00000 2.49836 R13 2.49887 0.00000 0.00000 0.00000 0.00000 2.49887 R14 2.56131 -0.00000 0.00000 -0.00000 -0.00000 2.56131 R15 2.17104 0.02329 0.00000 0.05000 0.05000 2.22104 R16 2.93978 0.00000 0.00000 0.00001 0.00001 2.93979 R17 2.92470 -0.00000 0.00000 -0.00000 -0.00000 2.92470 R18 2.89474 -0.00000 0.00000 -0.00001 -0.00001 2.89473 R19 2.89269 -0.00000 0.00000 -0.00000 -0.00000 2.89269 R20 2.84859 0.00000 0.00000 0.00001 0.00001 2.84860 R21 2.06946 0.00000 0.00000 0.00000 0.00000 2.06946 R22 2.06504 0.00000 0.00000 0.00000 0.00000 2.06504 R23 2.05969 -0.00000 0.00000 -0.00000 -0.00000 2.05969 R24 2.63334 0.00000 0.00000 0.00000 0.00000 2.63334 R25 2.63704 -0.00000 0.00000 -0.00000 -0.00000 2.63704 R26 2.06067 -0.00000 0.00000 -0.00000 -0.00000 2.06067 R27 2.06425 0.00000 0.00000 0.00000 0.00000 2.06426 R28 2.06363 0.00000 0.00000 0.00000 0.00000 2.06363 R29 2.61507 0.00000 0.00000 0.00000 0.00000 2.61507 R30 2.63055 0.00000 0.00000 0.00000 0.00000 2.63055 R31 2.04781 0.00000 0.00000 0.00000 0.00000 2.04781 R32 2.58574 -0.00001 0.00000 -0.00002 -0.00002 2.58573 R33 2.78747 0.00004 0.00000 0.00009 0.00009 2.78757 R34 2.62052 0.00000 0.00000 0.00000 0.00000 2.62052 R35 2.04592 0.00000 0.00000 0.00000 0.00000 2.04592 R36 2.61806 -0.00000 0.00000 -0.00000 -0.00000 2.61806 R37 2.04693 0.00000 0.00000 0.00000 0.00000 2.04693 R38 2.04314 -0.00000 0.00000 -0.00000 -0.00000 2.04314 R39 2.04065 -0.00000 0.00000 -0.00001 -0.00001 2.04065 R40 2.64793 -0.00007 0.00000 -0.00015 -0.00015 2.64778 R41 2.64705 -0.00007 0.00000 -0.00015 -0.00015 2.64690 R42 2.04175 0.00000 0.00000 0.00000 0.00000 2.04175 R43 2.61861 0.00009 0.00000 0.00019 0.00019 2.61880 R44 2.04952 0.00001 0.00000 0.00002 0.00002 2.04953 R45 2.62063 0.00009 0.00000 0.00019 0.00019 2.62082 R46 2.04766 0.00000 0.00000 0.00001 0.00001 2.04767 R47 2.64597 -0.00017 0.00000 -0.00037 -0.00037 2.64560 R48 2.04867 0.00001 0.00000 0.00001 0.00001 2.04868 R49 2.64399 -0.00018 0.00000 -0.00038 -0.00038 2.64361 R50 2.04885 0.00001 0.00000 0.00001 0.00001 2.04887 R51 2.71716 0.00050 0.00000 0.00107 0.00107 2.71823 A1 1.56070 -0.00000 0.00000 -0.00001 -0.00001 1.56069 A2 1.87653 -0.00000 0.00000 -0.00000 -0.00000 1.87653 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Maximum Force 0.023293 0.000002 NO RMS Force 0.001445 0.000001 NO Maximum Displacement 0.044238 0.000006 NO RMS Displacement 0.003134 0.000004 NO Predicted change in Energy=-7.348097D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.755399 -1.547876 2.614258 2 9 0 -3.557129 -0.927426 1.739501 3 9 0 -6.937707 -0.988154 -1.494945 4 8 0 -0.783863 0.309411 -1.219667 5 7 0 -2.206139 2.003340 0.788375 6 7 0 1.568865 -1.036394 0.240060 7 7 0 -1.994468 2.745044 -0.318282 8 7 0 -3.831833 3.465496 0.770669 9 7 0 8.711867 0.774857 -1.743659 10 6 0 -1.507179 -0.178781 -0.116094 11 6 0 -0.867302 -1.537522 0.289470 12 6 0 -1.389761 0.832993 1.049176 13 6 0 -2.976509 -0.397428 -0.489938 14 6 0 -0.779709 -2.486816 -0.908174 15 6 0 0.498053 -1.348571 0.899711 16 6 0 -3.935318 -0.766054 0.451685 17 6 0 -3.419754 -0.235891 -1.803233 18 6 0 2.668008 -0.930227 1.068602 19 6 0 -5.270319 -0.970769 0.150244 20 6 0 -4.751057 -0.432153 -2.159400 21 6 0 -3.310362 2.435828 1.416002 22 6 0 2.413990 -1.169687 2.391630 23 6 0 -5.651595 -0.796302 -1.171568 24 6 0 3.972971 -0.573416 0.480618 25 6 0 -2.993304 3.610518 -0.284275 26 6 0 5.156123 -0.654327 1.226817 27 6 0 4.034092 -0.145091 -0.851562 28 6 0 6.373270 -0.307252 0.662408 29 6 0 5.247107 0.202535 -1.427046 30 6 0 6.420120 0.123348 -0.668894 31 6 0 7.681275 0.482018 -1.260432 32 1 0 -1.519731 -1.971543 1.054471 33 1 0 -0.345494 1.143292 1.135068 34 1 0 -1.721452 0.404126 1.994706 35 1 0 -0.118707 -2.065567 -1.666278 36 1 0 -1.768384 -2.644761 -1.345002 37 1 0 -0.380617 -3.452212 -0.589961 38 1 0 -1.022393 1.245961 -1.335194 39 1 0 -2.693565 0.042602 -2.557817 40 1 0 -5.981064 -1.252770 0.916704 41 1 0 -5.092403 -0.307611 -3.179829 42 1 0 -3.681328 1.978887 2.322943 43 1 0 3.092884 -1.138367 3.230812 44 1 0 -3.113216 4.370073 -1.043267 45 1 0 5.132720 -1.002177 2.253822 46 1 0 3.117566 -0.087286 -1.426703 47 1 0 7.287065 -0.372844 1.242051 48 1 0 5.291882 0.535765 -2.457809 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.443879 0.000000 3 F 8.739721 4.679063 0.000000 4 O 4.529661 4.239982 6.295176 0.000000 5 N 4.971488 3.364403 6.045686 2.987390 0.000000 6 N 2.561280 5.341912 8.681839 3.078527 4.877632 7 N 5.881388 4.490369 6.305308 2.865373 1.348932 8 N 7.040981 4.506868 5.883405 4.817928 2.186571 9 N 9.364396 12.866952 15.750531 9.521560 11.274894 10 C 3.801119 2.864611 5.661002 1.406909 2.463384 11 C 2.835120 3.116084 6.351044 2.386550 3.818259 12 C 3.566473 2.876301 6.369367 2.406013 1.450588 13 C 4.988657 2.363983 4.129175 2.416572 2.826878 14 C 3.955464 4.141973 6.364843 2.813527 5.007443 15 C 1.745171 4.162585 7.820154 2.980601 4.308174 16 C 5.224060 1.351865 3.585112 3.725817 3.282220 17 C 6.218315 3.612210 3.610669 2.754238 3.633655 18 C 2.535471 6.261186 9.942077 4.322996 5.695758 19 C 6.535572 2.337228 2.342462 4.862490 4.317608 20 C 7.372497 4.107577 2.352036 4.143868 4.593214 21 C 5.816883 3.387775 5.775370 4.225115 1.341741 22 C 1.715667 6.011508 10.128802 5.045340 5.829590 23 C 7.479767 3.588635 1.339949 4.991967 4.852890 24 C 3.981804 7.642809 11.095844 5.128141 6.701925 25 C 7.004520 5.000650 6.178334 4.080918 2.086438 26 C 4.699978 8.732594 12.400812 6.495961 7.839536 27 C 4.972881 8.059299 11.022934 4.853326 6.800415 28 C 6.075306 10.007876 13.501848 7.426104 8.885998 29 C 6.290590 9.424352 12.243040 6.035481 7.981345 30 C 6.757303 10.317461 13.429420 7.227402 8.948204 31 C 8.191547 11.716990 14.694591 8.466996 10.211414 32 H 2.790814 2.389653 6.068035 3.303931 4.042483 33 H 3.262262 3.868826 7.410620 2.536198 2.078913 34 H 3.213868 2.282076 6.428485 3.349662 2.060981 35 H 4.399438 4.971664 6.905718 2.506475 5.190251 36 H 4.821658 3.957652 5.430353 3.116429 5.133009 37 H 3.896672 4.678800 7.063002 3.835225 5.915691 38 H 5.154051 4.538970 6.325166 0.973328 2.546454 39 H 6.416801 4.489280 4.494985 2.347082 3.908847 40 H 6.953324 2.580368 2.607919 5.832271 4.986861 41 H 8.325052 5.190476 2.589810 4.773518 5.423805 42 H 5.675162 2.966898 5.829546 4.871605 2.128774 43 H 2.451871 6.818444 11.089098 6.077169 6.626875 44 H 7.960263 6.000362 6.598586 4.684653 3.127159 45 H 4.425906 8.705378 12.639171 6.985080 8.064709 46 H 4.903317 7.435203 10.095778 3.927007 6.133443 47 H 6.776895 10.869755 14.498754 8.465542 9.796580 48 H 7.116678 9.902694 12.361726 6.204749 8.301314 6 7 8 9 10 6 N 0.000000 7 N 5.225740 0.000000 8 N 7.050965 2.254058 0.000000 9 N 7.631399 10.979023 13.073095 0.000000 10 C 3.213160 2.971040 4.412608 10.391694 0.000000 11 C 2.487666 4.469926 5.835254 10.061868 1.555668 12 C 3.592039 2.427252 3.601577 10.480754 1.547684 13 C 4.647752 3.296816 4.152456 11.813729 1.531827 14 C 2.989644 5.403329 6.896666 10.071076 2.546298 15 C 1.295852 4.945084 6.476095 8.886118 2.534014 16 C 5.514881 4.085041 4.244817 12.928466 2.561859 17 C 5.449970 3.622498 4.527145 12.173799 2.551008 18 C 1.380532 6.096699 7.852330 6.880724 4.404585 19 C 6.840089 4.975740 4.704744 14.217440 3.854789 20 C 6.787042 4.591631 4.962051 13.523314 3.842140 21 C 6.102952 2.198849 1.322347 12.540984 3.526324 22 C 2.315438 6.488700 7.944981 7.781075 4.758796 23 C 7.361073 5.161764 5.024614 14.460459 4.321058 24 C 2.460070 6.874645 8.792719 5.405773 5.526650 25 C 6.533154 1.322073 1.355385 12.131851 4.073774 26 C 3.740064 8.066846 9.897695 4.848672 6.813894 27 C 2.839613 6.706773 8.805723 4.850126 5.589968 28 C 4.877738 8.960875 10.880692 3.525501 7.919852 29 C 4.224175 7.754619 9.894646 3.525955 6.890892 30 C 5.070096 8.820516 10.878641 2.613750 7.952292 31 C 6.474457 9.981429 12.065578 1.175323 9.282987 32 H 3.328242 4.935182 5.915045 10.957091 2.141116 33 H 3.035925 2.719733 4.204757 9.510973 2.159350 34 H 3.997507 3.302173 3.914583 11.089047 2.200265 35 H 2.746128 5.336436 7.093566 9.276477 2.809073 36 H 4.029454 5.491381 6.787425 11.031246 2.767581 37 H 3.213346 6.409704 7.849643 10.093186 3.494145 38 H 3.795417 2.055794 4.153788 9.754209 1.936779 39 H 5.211589 3.578749 4.908226 11.457876 2.723698 40 H 7.583277 5.779330 5.186767 15.068876 4.715481 41 H 7.523248 5.206184 5.606408 13.920927 4.717722 42 H 6.402722 3.226231 2.154579 13.098787 3.915527 43 H 3.358218 7.318339 8.671768 7.744596 5.769156 44 H 7.266271 2.101885 2.150590 12.379366 4.912338 45 H 4.093589 8.453058 10.125367 5.652256 7.098081 46 H 2.465234 5.948410 8.108320 5.669211 4.807737 47 H 5.843123 9.914772 11.772210 3.501678 8.900615 48 H 4.859119 7.908816 10.111804 3.501924 7.226441 11 12 13 14 15 11 C 0.000000 12 C 2.543513 0.000000 13 C 2.521120 2.529936 0.000000 14 C 1.530746 3.901861 3.060457 0.000000 15 C 1.507412 2.888841 3.861137 2.489323 0.000000 16 C 3.167681 3.064933 1.393504 3.842930 4.493867 17 C 3.548051 3.660550 1.395459 3.582965 4.888065 18 C 3.670732 4.424343 5.879923 4.268181 2.216357 19 C 4.441526 4.372685 2.449514 4.856359 5.829113 20 C 4.722538 4.816001 2.436664 4.643147 6.144196 21 C 4.798451 2.528310 3.430948 6.003201 5.393724 22 C 3.914237 4.503490 6.160948 4.777368 2.434878 23 C 5.057025 5.074401 2.789231 5.163573 6.512555 24 C 4.939057 5.573162 7.019133 5.308278 3.584907 25 C 5.599230 3.473340 4.013254 6.516651 6.179317 26 C 6.159570 6.715078 8.315825 6.568889 4.720867 27 C 5.221540 5.829892 7.024455 5.353463 4.125396 28 C 7.353810 7.855851 9.420955 7.640833 5.971501 29 C 6.584848 7.111763 8.298553 6.619997 5.511193 30 C 7.535481 8.028051 9.412750 7.662099 6.300631 31 C 8.919579 9.367025 10.721727 8.973645 7.721136 32 H 1.095109 2.807551 2.642960 2.159887 2.117427 33 H 2.859035 1.092774 3.454953 4.188205 2.641277 34 H 2.721654 1.089941 2.896741 4.203705 3.032683 35 H 2.159670 4.170242 3.511908 1.090457 2.734735 36 H 2.170122 4.239130 2.690950 1.092357 3.443194 37 H 2.162475 4.697672 4.010033 1.092027 2.723324 38 H 3.226665 2.447596 2.689564 3.764953 3.746753 39 H 3.733507 3.915996 2.133028 3.575209 4.906760 40 H 5.159948 5.044603 3.426018 5.648640 6.479847 41 H 5.603588 5.735419 3.423535 5.339352 6.998532 42 H 4.941547 2.861265 3.749125 6.229126 5.528543 43 H 4.949130 5.360960 7.157548 5.826362 3.494476 44 H 6.459102 4.456406 4.801450 7.244338 7.036996 45 H 6.336051 6.881989 8.582164 6.867255 4.840841 46 H 4.574670 5.224259 6.173448 4.606015 3.723559 47 H 8.292019 8.762336 10.408714 8.611921 6.867308 48 H 7.055608 7.551930 8.550418 6.957125 6.148533 16 17 18 19 20 16 C 0.000000 17 C 2.373086 0.000000 18 C 6.634113 6.766860 0.000000 19 C 1.383836 2.789393 7.991374 0.000000 20 C 2.755846 1.392028 8.106208 2.427797 0.000000 21 C 3.401842 4.184917 6.869638 4.128981 4.804625 22 C 6.651317 7.245786 1.368308 8.006996 8.520195 23 C 2.362514 2.386248 8.616966 1.386721 1.385419 24 C 7.910689 7.744823 1.475117 9.257724 9.115828 25 C 4.536894 4.157397 7.382350 5.134374 4.790509 26 C 9.125109 9.105052 2.508360 10.486651 10.472251 27 C 8.099108 7.514902 2.483879 9.394543 8.886602 28 C 10.320944 10.098901 3.779161 11.673720 11.477319 29 C 9.422565 8.686093 3.763398 10.699567 10.045021 30 C 10.453795 9.911554 4.266996 11.770066 11.283855 31 C 11.808229 11.137453 5.705408 13.108943 12.498269 32 H 2.766156 3.845654 4.315286 3.985736 4.810422 33 H 4.123039 4.470664 3.658564 5.449132 5.722284 34 H 2.941333 4.209298 4.680334 4.229283 5.209075 35 H 4.554232 3.776690 4.066245 5.571126 4.936586 36 H 3.384262 2.956291 5.333544 4.159514 3.802002 37 H 4.575628 4.588366 4.290147 5.533051 5.539372 38 H 3.965637 2.856971 4.912544 5.016502 4.171129 39 H 3.354546 1.083653 6.545516 3.873006 2.148814 40 H 2.153650 3.872004 8.656417 1.082656 3.413026 41 H 3.838868 2.167467 8.869093 3.400120 1.083191 42 H 3.331790 4.690309 7.095800 3.993243 5.200850 43 H 7.566888 8.280732 2.213367 8.914099 9.543612 44 H 5.412073 4.678292 8.122544 5.882360 5.195156 45 H 9.248393 9.496932 2.735823 10.613635 10.839304 46 H 7.330228 6.549841 2.671928 8.580438 7.910184 47 H 11.257050 11.132317 4.655797 12.618932 12.509587 48 H 9.762229 8.770207 4.633511 10.983245 10.093886 21 22 23 24 25 21 C 0.000000 22 C 6.835187 0.000000 23 C 4.756423 8.825500 0.000000 24 C 7.935833 2.537307 9.767890 0.000000 25 C 2.090781 7.697379 5.222438 8.162068 0.000000 26 C 9.014778 3.023521 11.071548 1.401145 9.321237 27 C 8.108268 3.767336 9.712828 1.400679 7.988161 28 C 10.092825 4.405667 12.173743 2.421843 10.196952 29 C 9.289822 4.948922 10.947359 2.421715 8.990253 30 C 10.216488 5.204597 12.117126 2.792023 10.045936 31 C 11.480277 6.618911 13.394305 4.230450 11.166335 32 H 4.770953 4.231444 4.838259 5.696827 5.926471 33 H 3.246539 3.813603 6.102238 4.693030 3.887497 34 H 2.643359 4.442557 5.187711 5.972814 4.134284 35 H 6.320576 4.866597 5.698125 4.855667 6.510851 36 H 5.984416 5.799182 4.304209 6.370755 6.461740 37 H 6.875777 4.680773 5.930880 5.327977 7.536692 38 H 3.770898 5.615452 5.062324 5.617915 3.252699 39 H 4.679659 7.214830 3.372742 7.352161 4.241328 40 H 4.581234 8.524038 2.162820 9.986717 5.832720 41 H 5.641258 9.387772 2.141174 9.780110 5.304921 42 H 1.081181 6.860840 4.878036 8.276274 3.151695 43 H 7.554466 1.079863 9.796115 2.942327 8.482300 44 H 3.134992 8.546195 5.757713 8.773503 1.080450 45 H 9.154641 2.727370 11.317117 2.161737 9.682518 46 H 7.467619 4.030666 8.801476 2.146139 7.233369 47 H 10.964686 5.069847 13.168667 3.406350 11.130266 48 H 9.623682 5.891340 11.099032 3.406488 9.100696 26 27 28 29 30 26 C 0.000000 27 C 2.416182 0.000000 28 C 1.385809 2.791084 0.000000 29 C 2.790247 1.386878 2.427744 0.000000 30 C 2.407528 2.408019 1.399991 1.398937 0.000000 31 C 3.722107 3.723222 2.455837 2.455818 1.438427 32 H 6.806745 6.149296 8.076078 7.528256 8.390458 33 H 5.788579 4.978695 6.889794 6.223073 7.075881 34 H 7.000787 6.444313 8.234415 7.765941 8.570810 35 H 6.179436 4.647336 7.117598 5.830393 6.967236 36 H 7.650156 6.337237 8.705181 7.571720 8.670130 37 H 6.464080 5.522241 7.554746 6.762335 7.683807 38 H 6.953349 5.266590 7.816566 6.356399 7.556138 39 H 8.742240 6.943191 9.628070 8.022375 9.307728 40 H 11.157564 10.230204 12.393072 11.562132 12.577646 41 H 11.161140 9.420200 12.092330 10.499428 11.791044 42 H 9.286326 8.609093 10.444077 9.845547 10.697353 43 H 2.916718 4.305606 4.248339 5.304181 5.279217 44 H 9.938805 8.456209 10.713547 9.349366 10.443147 45 H 1.084567 3.403673 2.134123 3.874687 3.386218 46 H 3.393879 1.083581 3.874580 2.149172 3.394923 47 H 2.149506 3.875166 1.084117 3.408308 2.156272 48 H 3.874431 2.150727 3.408200 1.084214 2.154814 31 32 33 34 35 31 C 0.000000 32 H 9.799859 0.000000 33 H 8.402661 3.329794 0.000000 34 H 9.950540 2.562916 1.782864 0.000000 35 H 8.215510 3.061729 4.265647 4.697976 0.000000 36 H 9.953891 2.504501 4.746020 4.522341 1.777672 37 H 8.995654 2.488798 4.908728 4.832151 1.774778 38 H 8.737450 4.038586 2.563382 3.505082 3.448548 39 H 10.464874 4.299220 4.512466 4.669172 3.445158 40 H 13.943059 4.520963 6.127678 4.695922 6.457528 41 H 12.941192 5.784631 6.576975 6.216566 5.488070 42 H 12.007911 4.678400 3.638276 2.535493 6.705503 43 H 6.621952 5.167867 4.628234 5.204332 5.929207 44 H 11.475415 6.867008 4.776771 5.186040 7.125496 45 H 4.587804 6.828852 5.988779 7.001750 6.638935 46 H 4.602085 5.586696 4.479930 5.946731 3.800586 47 H 2.673689 8.952691 7.782420 9.073232 8.134441 48 H 2.673162 8.063546 6.712515 8.308373 6.055404 36 37 38 39 40 36 H 0.000000 37 H 1.774249 0.000000 38 H 3.961606 4.800008 0.000000 39 H 3.090113 4.629893 2.394931 0.000000 40 H 4.979922 6.202627 5.991921 4.955596 0.000000 41 H 4.458471 6.228712 4.730882 2.502793 4.297048 42 H 6.204136 6.991176 4.581385 5.342911 4.208313 43 H 6.843919 5.658392 6.593098 8.269577 9.365079 44 H 7.148952 8.298236 3.770522 4.604017 6.609266 45 H 7.954550 6.669832 7.471317 9.246306 11.196735 46 H 5.515420 4.925459 4.350308 5.921616 9.467575 47 H 9.687910 8.463576 8.849283 10.687589 13.301254 48 H 7.823135 7.181230 6.452496 8.001286 11.902332 41 42 43 44 45 41 H 0.000000 42 H 6.123701 0.000000 43 H 10.430024 7.512086 0.000000 44 H 5.510246 4.167960 9.334148 0.000000 45 H 11.600006 9.304782 2.265831 10.379177 0.000000 46 H 8.397952 8.034543 4.774706 7.670575 4.294663 47 H 13.145665 11.269631 4.704503 11.656919 2.461898 48 H 10.443466 10.269211 6.324454 9.346043 4.958837 46 47 48 46 H 0.000000 47 H 4.958680 0.000000 48 H 2.485764 4.300614 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2892316 0.0616929 0.0598180 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3107.1812353123 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : TetraHydroFuran, Eps= 7.425700 Eps(inf)= 1.974025 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-44069.chk" B after Tr= 0.000425 0.000155 -0.000214 Rot= 1.000000 -0.000009 -0.000011 -0.000011 Ang= -0.00 deg. ExpMin= 1.17D-01 ExpMax= 2.19D+04 ExpMxC= 3.30D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 1009 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 1009 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= 41203308. Iteration 1 A*A^-1 deviation from unit magnitude is 4.00D-15 for 241. Iteration 1 A*A^-1 deviation from orthogonality is 3.70D-15 for 1471 492. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 2929. Iteration 1 A^-1*A deviation from orthogonality is 2.58D-15 for 1621 869. Error on total polarization charges = 0.00946 SCF Done: E(RM062X) = -1794.87932392 A.U. after 10 cycles NFock= 10 Conv=0.84D-08 -V/T= 2.0070 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000031968 0.000033059 0.000007837 2 9 0.000001962 0.000001643 -0.000000178 3 9 0.000001980 0.000004836 0.000001878 4 8 0.000005394 -0.000004254 0.000004075 5 7 0.000092325 0.000077146 0.000062706 6 7 -0.000001791 0.000031417 -0.000007945 7 7 -0.000018192 -0.000015159 -0.000012048 8 7 0.000009730 0.000005578 0.000014258 9 7 -0.036001144 -0.010219478 0.016884171 10 6 -0.000003247 0.000015323 -0.000010728 11 6 0.000003366 0.000020400 -0.000013293 12 6 -0.000058808 -0.000052467 -0.000000713 13 6 -0.000005363 0.000020649 0.000014122 14 6 0.000020007 0.000010200 -0.000010748 15 6 0.000022899 -0.000053349 -0.000010207 16 6 -0.000000723 -0.000004011 0.000000810 17 6 -0.000000249 0.000001841 -0.000001550 18 6 0.000025078 -0.000046218 -0.000047169 19 6 0.000002686 -0.000003497 0.000000998 20 6 -0.000002037 0.000013647 0.000002759 21 6 -0.000062640 -0.000064352 -0.000054509 22 6 -0.000012133 0.000002795 0.000027606 23 6 -0.000000055 -0.000011520 -0.000002308 24 6 -0.000103172 -0.000024315 0.000039822 25 6 -0.000002511 -0.000003874 0.000001326 26 6 0.000168153 0.000023640 -0.000006322 27 6 0.000105025 0.000033542 -0.000122412 28 6 -0.000011857 -0.000140100 0.000417741 29 6 -0.000375780 0.000042221 -0.000241642 30 6 0.000899770 0.000258599 -0.000414999 31 6 0.035227304 0.010004200 -0.016524106 32 1 -0.000013972 -0.000005153 -0.000015992 33 1 0.000000084 0.000006778 -0.000007640 34 1 0.000018045 -0.000002087 0.000007157 35 1 -0.000003973 0.000004279 -0.000003933 36 1 -0.000001218 -0.000008201 0.000007432 37 1 0.000004663 0.000001916 -0.000005290 38 1 -0.000006318 0.000001767 -0.000002481 39 1 0.000002065 -0.000009791 -0.000001427 40 1 -0.000001685 0.000003709 -0.000000109 41 1 0.000000817 -0.000003085 -0.000000289 42 1 0.000023981 0.000023031 0.000025986 43 1 0.000001613 -0.000005012 0.000003512 44 1 0.000000713 0.000001973 0.000006604 45 1 0.000017886 0.000014198 -0.000009135 46 1 0.000011764 0.000015310 -0.000007895 47 1 -0.000008993 -0.000004374 -0.000008153 48 1 -0.000003413 0.000006598 0.000012422 ------------------------------------------------------------------- Cartesian Forces: Max 0.036001144 RMS 0.004788048 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.041056610 RMS 0.002547068 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 -- RFO/linear search Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 63 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 -1 0 0 0 -1 0 0 -1 0 -1 -1 0 0 -1 0 ITU= -1 0 0 -1 -1 0 -1 0 0 -1 -1 0 0 -1 0 -1 -1 0 0 -1 ITU= 0 0 -1 -1 -1 0 -1 0 0 -1 -1 0 -1 -1 0 0 0 0 0 -1 ITU= 0 0 0 0 0 -1 1 1 0 1 0 0 0 Use linear search instead of GDIIS. Skip linear search -- no minimum in search direction. Steepest descent instead of Quadratic search. Steepest descent step scaled to max of 0.05000. Iteration 1 RMS(Cart)= 0.00314255 RMS(Int)= 0.00000020 Iteration 2 RMS(Cart)= 0.00000038 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29789 0.00002 0.00000 0.00002 0.00002 3.29792 R2 3.24214 -0.00004 0.00000 -0.00005 -0.00005 3.24209 R3 2.55465 0.00000 0.00000 0.00000 0.00000 2.55465 R4 2.53214 -0.00000 0.00000 -0.00000 -0.00000 2.53213 R5 2.65867 -0.00000 0.00000 -0.00000 -0.00000 2.65867 R6 1.83932 0.00000 0.00000 0.00000 0.00000 1.83933 R7 2.54911 0.00000 0.00000 0.00000 0.00000 2.54911 R8 2.74121 -0.00000 0.00000 -0.00000 -0.00000 2.74121 R9 2.53552 0.00000 0.00000 0.00000 0.00000 2.53553 R10 2.44881 -0.00002 0.00000 -0.00003 -0.00003 2.44878 R11 2.60883 -0.00002 0.00000 -0.00002 -0.00002 2.60880 R12 2.49836 -0.00000 0.00000 -0.00000 -0.00000 2.49835 R13 2.49887 -0.00000 0.00000 -0.00000 -0.00000 2.49887 R14 2.56131 0.00000 0.00000 0.00000 0.00000 2.56131 R15 2.22104 -0.04106 0.00000 -0.05000 -0.05000 2.17104 R16 2.93979 0.00000 0.00000 0.00000 0.00000 2.93979 R17 2.92470 0.00000 0.00000 0.00000 0.00000 2.92470 R18 2.89473 -0.00000 0.00000 -0.00001 -0.00001 2.89473 R19 2.89269 0.00000 0.00000 0.00000 0.00000 2.89269 R20 2.84860 -0.00000 0.00000 -0.00001 -0.00001 2.84859 R21 2.06946 0.00000 0.00000 0.00000 0.00000 2.06946 R22 2.06504 0.00000 0.00000 0.00000 0.00000 2.06505 R23 2.05969 -0.00000 0.00000 -0.00000 -0.00000 2.05969 R24 2.63334 -0.00000 0.00000 -0.00000 -0.00000 2.63334 R25 2.63704 0.00000 0.00000 0.00000 0.00000 2.63704 R26 2.06067 -0.00000 0.00000 -0.00000 -0.00000 2.06067 R27 2.06426 -0.00000 0.00000 -0.00000 -0.00000 2.06425 R28 2.06363 0.00000 0.00000 0.00000 0.00000 2.06363 R29 2.61507 -0.00000 0.00000 -0.00000 -0.00000 2.61507 R30 2.63055 -0.00000 0.00000 -0.00000 -0.00000 2.63055 R31 2.04781 -0.00000 0.00000 -0.00000 -0.00000 2.04781 R32 2.58573 0.00001 0.00000 0.00002 0.00002 2.58574 R33 2.78757 -0.00008 0.00000 -0.00010 -0.00010 2.78747 R34 2.62052 0.00000 0.00000 0.00000 0.00000 2.62052 R35 2.04592 -0.00000 0.00000 -0.00000 -0.00000 2.04592 R36 2.61806 0.00000 0.00000 0.00000 0.00000 2.61806 R37 2.04693 -0.00000 0.00000 -0.00000 -0.00000 2.04693 R38 2.04314 0.00000 0.00000 0.00000 0.00000 2.04314 R39 2.04065 0.00000 0.00000 0.00001 0.00001 2.04065 R40 2.64778 0.00013 0.00000 0.00015 0.00015 2.64793 R41 2.64690 0.00012 0.00000 0.00015 0.00015 2.64705 R42 2.04175 -0.00000 0.00000 -0.00000 -0.00000 2.04175 R43 2.61880 -0.00016 0.00000 -0.00019 -0.00019 2.61861 R44 2.04953 -0.00001 0.00000 -0.00002 -0.00002 2.04952 R45 2.62082 -0.00015 0.00000 -0.00019 -0.00019 2.62063 R46 2.04767 -0.00001 0.00000 -0.00001 -0.00001 2.04767 R47 2.64560 0.00030 0.00000 0.00037 0.00037 2.64597 R48 2.04868 -0.00001 0.00000 -0.00001 -0.00001 2.04867 R49 2.64361 0.00031 0.00000 0.00038 0.00038 2.64399 R50 2.04887 -0.00001 0.00000 -0.00001 -0.00001 2.04885 R51 2.71823 -0.00088 0.00000 -0.00107 -0.00107 2.71716 A1 1.56069 0.00000 0.00000 0.00001 0.00001 1.56070 A2 1.87653 -0.00000 0.00000 -0.00000 -0.00000 1.87653 A3 2.09764 -0.00000 0.00000 -0.00000 -0.00000 2.09764 A4 1.91311 0.00000 0.00000 0.00000 0.00000 1.91311 A5 2.26416 -0.00000 0.00000 -0.00000 -0.00000 2.26415 A6 1.95080 -0.00002 0.00000 -0.00003 -0.00003 1.95077 A7 1.79291 -0.00000 0.00000 -0.00000 -0.00000 1.79291 A8 1.79178 0.00000 0.00000 0.00000 0.00000 1.79178 A9 1.87140 -0.00001 0.00000 -0.00001 -0.00001 1.87139 A10 1.90153 -0.00000 0.00000 -0.00000 -0.00000 1.90152 A11 1.92969 0.00000 0.00000 0.00000 0.00000 1.92969 A12 1.92143 0.00000 0.00000 0.00000 0.00000 1.92143 A13 1.91080 -0.00000 0.00000 -0.00000 -0.00000 1.91080 A14 1.92819 0.00001 0.00000 0.00001 0.00001 1.92819 A15 1.94037 0.00000 0.00000 0.00000 0.00000 1.94037 A16 1.94832 0.00000 0.00000 0.00000 0.00000 1.94832 A17 1.85795 0.00000 0.00000 0.00000 0.00000 1.85795 A18 1.92052 -0.00000 0.00000 -0.00000 -0.00000 1.92052 A19 1.91225 0.00000 0.00000 0.00000 0.00000 1.91225 A20 1.88231 -0.00000 0.00000 -0.00000 -0.00000 1.88231 A21 1.92770 0.00000 0.00000 0.00000 0.00000 1.92770 A22 1.89953 -0.00001 0.00000 -0.00001 -0.00001 1.89952 A23 1.87776 0.00001 0.00000 0.00001 0.00001 1.87776 A24 1.89369 -0.00001 0.00000 -0.00001 -0.00001 1.89367 A25 1.95286 0.00001 0.00000 0.00002 0.00002 1.95288 A26 1.91172 -0.00000 0.00000 -0.00000 -0.00000 1.91172 A27 2.13274 -0.00001 0.00000 -0.00001 -0.00001 2.13273 A28 2.11511 0.00000 0.00000 0.00000 0.00000 2.11512 A29 2.03533 0.00000 0.00000 0.00000 0.00000 2.03534 A30 1.91670 0.00000 0.00000 0.00000 0.00000 1.91671 A31 1.92917 -0.00000 0.00000 -0.00000 -0.00000 1.92917 A32 1.91895 0.00000 0.00000 0.00000 0.00000 1.91895 A33 1.90337 0.00000 0.00000 0.00000 0.00000 1.90337 A34 1.89923 -0.00000 0.00000 -0.00000 -0.00000 1.89923 A35 1.89597 -0.00000 0.00000 -0.00000 -0.00000 1.89597 A36 1.98862 0.00001 0.00000 0.00001 0.00001 1.98863 A37 2.11411 -0.00000 0.00000 -0.00000 -0.00000 2.11411 A38 2.18045 -0.00001 0.00000 -0.00001 -0.00001 2.18044 A39 2.07464 -0.00000 0.00000 -0.00000 -0.00000 2.07464 A40 2.04849 0.00000 0.00000 0.00000 0.00000 2.04849 A41 2.16002 -0.00000 0.00000 -0.00000 -0.00000 2.16002 A42 2.12734 -0.00000 0.00000 -0.00000 -0.00000 2.12734 A43 2.06261 0.00000 0.00000 0.00000 0.00000 2.06261 A44 2.09320 0.00000 0.00000 0.00000 0.00000 2.09320 A45 2.00318 0.00003 0.00000 0.00004 0.00004 2.00322 A46 2.07569 -0.00002 0.00000 -0.00002 -0.00002 2.07566 A47 2.20430 -0.00001 0.00000 -0.00001 -0.00001 2.20429 A48 2.04235 -0.00000 0.00000 -0.00000 -0.00000 2.04234 A49 2.11488 0.00000 0.00000 0.00000 0.00000 2.11488 A50 2.12596 -0.00000 0.00000 -0.00000 -0.00000 2.12596 A51 2.06721 -0.00000 0.00000 -0.00000 -0.00000 2.06721 A52 2.12493 0.00000 0.00000 0.00000 0.00000 2.12493 A53 2.09104 0.00000 0.00000 0.00000 0.00000 2.09104 A54 1.92543 -0.00000 0.00000 -0.00000 -0.00000 1.92543 A55 2.13949 0.00000 0.00000 0.00000 0.00000 2.13949 A56 2.21825 0.00000 0.00000 0.00000 0.00000 2.21825 A57 1.92145 -0.00002 0.00000 -0.00002 -0.00002 1.92143 A58 2.10985 0.00001 0.00000 0.00001 0.00001 2.10986 A59 2.25185 0.00001 0.00000 0.00002 0.00002 2.25187 A60 2.06681 -0.00000 0.00000 -0.00000 -0.00000 2.06681 A61 2.08226 -0.00000 0.00000 -0.00000 -0.00000 2.08226 A62 2.13412 0.00000 0.00000 0.00000 0.00000 2.13412 A63 2.11854 -0.00004 0.00000 -0.00004 -0.00004 2.11850 A64 2.08481 -0.00006 0.00000 -0.00007 -0.00007 2.08475 A65 2.07983 0.00009 0.00000 0.00011 0.00011 2.07994 A66 2.00136 0.00000 0.00000 0.00000 0.00000 2.00136 A67 2.12467 -0.00000 0.00000 -0.00000 -0.00000 2.12467 A68 2.15714 0.00000 0.00000 0.00000 0.00000 2.15714 A69 2.10631 0.00001 0.00000 0.00001 0.00001 2.10632 A70 2.09971 0.00001 0.00000 0.00002 0.00002 2.09973 A71 2.07709 -0.00002 0.00000 -0.00003 -0.00003 2.07706 A72 2.10537 0.00001 0.00000 0.00001 0.00001 2.10538 A73 2.07627 0.00001 0.00000 0.00001 0.00001 2.07629 A74 2.10154 -0.00002 0.00000 -0.00003 -0.00003 2.10152 A75 2.08716 -0.00009 0.00000 -0.00011 -0.00011 2.08705 A76 2.10296 0.00005 0.00000 0.00005 0.00005 2.10301 A77 2.09305 0.00005 0.00000 0.00006 0.00006 2.09311 A78 2.08784 -0.00009 0.00000 -0.00011 -0.00011 2.08773 A79 2.10325 0.00005 0.00000 0.00005 0.00005 2.10331 A80 2.09209 0.00005 0.00000 0.00006 0.00006 2.09215 A81 2.09984 0.00007 0.00000 0.00009 0.00009 2.09993 A82 2.09104 -0.00004 0.00000 -0.00005 -0.00005 2.09100 A83 2.09230 -0.00003 0.00000 -0.00004 -0.00004 2.09225 A84 3.14142 -0.00001 0.00000 -0.00001 -0.00001 3.14142 A85 3.14180 -0.00001 0.00000 -0.00002 -0.00002 3.14178 D1 0.00661 -0.00001 0.00000 -0.00001 -0.00001 0.00660 D2 -3.13759 0.00001 0.00000 0.00001 0.00001 -3.13758 D3 -0.00647 0.00001 0.00000 0.00001 0.00001 -0.00645 D4 3.12723 -0.00001 0.00000 -0.00001 -0.00001 3.12722 D5 -2.89375 -0.00000 0.00000 -0.00000 -0.00000 -2.89375 D6 -0.81469 -0.00001 0.00000 -0.00001 -0.00001 -0.81470 D7 1.30746 -0.00000 0.00000 -0.00000 -0.00000 1.30746 D8 3.03053 -0.00001 0.00000 -0.00001 -0.00001 3.03052 D9 0.01390 0.00001 0.00000 0.00001 0.00001 0.01391 D10 -1.02274 0.00003 0.00000 0.00004 0.00004 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3.13976 -0.00000 0.00000 -0.00000 -0.00000 3.13976 D30 -0.92661 0.00001 0.00000 0.00002 0.00002 -0.92659 D31 1.22522 0.00001 0.00000 0.00001 0.00001 1.22524 D32 -3.00816 0.00001 0.00000 0.00001 0.00001 -3.00814 D33 -2.99281 0.00002 0.00000 0.00003 0.00003 -2.99278 D34 -0.84097 0.00002 0.00000 0.00002 0.00002 -0.84095 D35 1.20883 0.00002 0.00000 0.00002 0.00002 1.20886 D36 1.16746 0.00001 0.00000 0.00002 0.00002 1.16748 D37 -2.96389 0.00001 0.00000 0.00002 0.00002 -2.96388 D38 -0.91409 0.00001 0.00000 0.00001 0.00001 -0.91407 D39 1.29057 -0.00000 0.00000 -0.00001 -0.00001 1.29057 D40 -0.79013 0.00001 0.00000 0.00001 0.00001 -0.79012 D41 -2.90126 0.00001 0.00000 0.00002 0.00002 -2.90124 D42 -2.94504 -0.00001 0.00000 -0.00002 -0.00002 -2.94506 D43 1.25744 0.00000 0.00000 0.00000 0.00000 1.25745 D44 -0.85368 0.00000 0.00000 0.00000 0.00000 -0.85368 D45 -0.83250 -0.00001 0.00000 -0.00001 -0.00001 -0.83251 D46 -2.91320 0.00001 0.00000 0.00001 0.00001 -2.91320 D47 1.25886 0.00001 0.00000 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0.00000 0.00001 0.00001 0.02034 D103 0.00795 -0.00000 0.00000 -0.00000 -0.00000 0.00795 D104 -3.12063 -0.00001 0.00000 -0.00001 -0.00001 -3.12064 D105 3.13618 -0.00002 0.00000 -0.00003 -0.00003 3.13615 D106 -0.00333 -0.00000 0.00000 -0.00001 -0.00001 -0.00334 D107 -0.00603 -0.00001 0.00000 -0.00001 -0.00001 -0.00604 D108 3.13764 0.00001 0.00000 0.00001 0.00001 3.13765 D109 -0.00451 0.00001 0.00000 0.00001 0.00001 -0.00450 D110 -3.13954 0.00000 0.00000 0.00000 0.00000 -3.13954 D111 3.12424 0.00001 0.00000 0.00002 0.00002 3.12425 D112 -0.01080 0.00001 0.00000 0.00001 0.00001 -0.01079 D113 0.00072 0.00001 0.00000 0.00001 0.00001 0.00073 D114 -3.13940 0.00001 0.00000 0.00001 0.00001 -3.13939 D115 3.14020 -0.00001 0.00000 -0.00001 -0.00001 3.14019 D116 0.00008 -0.00000 0.00000 -0.00001 -0.00001 0.00007 D117 -0.00092 -0.00000 0.00000 -0.00001 -0.00001 -0.00093 D118 -3.13925 -0.00001 0.00000 -0.00001 -0.00001 -3.13926 D119 3.13415 0.00000 0.00000 0.00000 0.00000 3.13416 D120 -0.00417 -0.00000 0.00000 -0.00000 -0.00000 -0.00418 D121 0.00281 -0.00000 0.00000 -0.00001 -0.00001 0.00280 D122 3.14113 0.00000 0.00000 0.00000 0.00000 3.14113 D123 -3.14025 -0.00001 0.00000 -0.00001 -0.00001 -3.14025 D124 -0.00192 -0.00000 0.00000 -0.00000 -0.00000 -0.00192 Item Value Threshold Converged? Maximum Force 0.041057 0.000002 NO RMS Force 0.002547 0.000001 NO Maximum Displacement 0.044527 0.000006 NO RMS Displacement 0.003143 0.000004 NO Predicted change in Energy=-1.977617D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.756166 -1.547767 2.613944 2 9 0 -3.556402 -0.927378 1.739505 3 9 0 -6.937239 -0.988265 -1.494666 4 8 0 -0.783409 0.309480 -1.219890 5 7 0 -2.205552 2.003391 0.788248 6 7 0 1.569439 -1.036230 0.239685 7 7 0 -1.994000 2.745064 -0.318453 8 7 0 -3.831270 3.465518 0.770659 9 7 0 8.688305 0.768887 -1.733301 10 6 0 -1.506632 -0.178724 -0.116262 11 6 0 -0.866685 -1.537450 0.289250 12 6 0 -1.389140 0.833057 1.048994 13 6 0 -2.975982 -0.397412 -0.489990 14 6 0 -0.779137 -2.486733 -0.908406 15 6 0 0.498702 -1.348462 0.899402 16 6 0 -3.934704 -0.766047 0.451717 17 6 0 -3.419334 -0.235913 -1.803254 18 6 0 2.668607 -0.930036 1.068171 19 6 0 -5.269722 -0.970803 0.150388 20 6 0 -4.750659 -0.432220 -2.159310 21 6 0 -3.309729 2.435870 1.415964 22 6 0 2.414707 -1.169524 2.391225 23 6 0 -5.651108 -0.796374 -1.171397 24 6 0 3.973461 -0.573134 0.480126 25 6 0 -2.992846 3.610523 -0.284371 26 6 0 5.156706 -0.654008 1.226332 27 6 0 4.034368 -0.144737 -0.852122 28 6 0 6.373736 -0.306861 0.661960 29 6 0 5.247176 0.203013 -1.427727 30 6 0 6.420391 0.123855 -0.669516 31 6 0 7.680972 0.482518 -1.260900 32 1 0 -1.519048 -1.971499 1.054291 33 1 0 -0.344870 1.143377 1.134781 34 1 0 -1.720731 0.404200 1.994563 35 1 0 -0.118201 -2.065455 -1.666552 36 1 0 -1.767836 -2.644713 -1.345165 37 1 0 -0.379988 -3.452116 -0.590227 38 1 0 -1.021973 1.246024 -1.335406 39 1 0 -2.693210 0.042575 -2.557902 40 1 0 -5.980400 -1.252804 0.916911 41 1 0 -5.092090 -0.307713 -3.179714 42 1 0 -3.680590 1.978959 2.322963 43 1 0 3.093656 -1.138178 3.230366 44 1 0 -3.112841 4.370058 -1.043371 45 1 0 5.133371 -1.001894 2.253317 46 1 0 3.117769 -0.086988 -1.427146 47 1 0 7.287569 -0.372407 1.241536 48 1 0 5.291825 0.536295 -2.458471 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.443846 0.000000 3 F 8.739691 4.679063 0.000000 4 O 4.529674 4.239968 6.295177 0.000000 5 N 4.971485 3.364386 6.045707 2.987381 0.000000 6 N 2.561286 5.341869 8.681811 3.078505 4.877579 7 N 5.881392 4.490337 6.305302 2.865344 1.348933 8 N 7.040973 4.506856 5.883445 4.817917 2.186569 9 N 9.337251 12.840192 15.725843 9.496737 11.249814 10 C 3.801126 2.864597 5.660993 1.406908 2.463383 11 C 2.835129 3.116089 6.351030 2.386543 3.818261 12 C 3.566473 2.876276 6.369366 2.406009 1.450586 13 C 4.988652 2.363980 4.129169 2.416573 2.826891 14 C 3.955473 4.142007 6.364851 2.813511 5.007445 15 C 1.745184 4.162566 7.820135 2.980600 4.308162 16 C 5.224038 1.351865 3.585109 3.725814 3.282226 17 C 6.218312 3.612209 3.610667 2.754245 3.633681 18 C 2.535436 6.261105 9.942021 4.322966 5.695680 19 C 6.535544 2.337230 2.342460 4.862488 4.317620 20 C 7.372484 4.107577 2.352035 4.143875 4.593242 21 C 5.816874 3.387767 5.775405 4.225110 1.341742 22 C 1.715643 6.011449 10.128766 5.045350 5.829555 23 C 7.479744 3.588636 1.339947 4.991969 4.852912 24 C 3.981717 7.642667 11.095742 5.128048 6.701762 25 C 7.004519 5.000622 6.178341 4.080894 2.086437 26 C 4.699897 8.732487 12.400769 6.495944 7.839422 27 C 4.972797 8.059085 11.022729 4.853096 6.800137 28 C 6.075128 10.007687 13.501756 7.426033 8.885797 29 C 6.290430 9.424019 12.242695 6.035105 7.980919 30 C 6.757135 10.317213 13.429220 7.227178 8.947884 31 C 8.190813 11.716178 14.693874 8.466249 10.210554 32 H 2.790818 2.389669 6.068008 3.303926 4.042501 33 H 3.262278 3.868806 7.410615 2.536174 2.078905 34 H 3.213849 2.282070 6.428501 3.349664 2.060985 35 H 4.399451 4.971687 6.905734 2.506457 5.190240 36 H 4.821662 3.957701 5.430368 3.116415 5.133022 37 H 3.896679 4.678842 7.063010 3.835209 5.915694 38 H 5.154067 4.538952 6.325171 0.973330 2.546443 39 H 6.416805 4.489278 4.494984 2.347095 3.908879 40 H 6.953291 2.580374 2.607916 5.832269 4.986867 41 H 8.325041 5.190476 2.589809 4.773528 5.423840 42 H 5.675145 2.966924 5.829620 4.871614 2.128775 43 H 2.451856 6.818385 11.089060 6.077181 6.626839 44 H 7.960265 6.000331 6.598584 4.684625 3.127158 45 H 4.425828 8.705269 12.639113 6.985067 8.064611 46 H 4.903209 7.434951 10.095545 3.926746 6.133140 47 H 6.776740 10.869576 14.498663 8.465476 9.796388 48 H 7.116524 9.902347 12.361359 6.204353 8.300856 6 7 8 9 10 6 N 0.000000 7 N 5.225688 0.000000 8 N 7.050910 2.254059 0.000000 9 N 7.604562 10.955305 13.049192 0.000000 10 C 3.213134 2.971018 4.412604 10.365786 0.000000 11 C 2.487645 4.469907 5.835256 10.035324 1.555670 12 C 3.591992 2.427249 3.601572 10.454672 1.547685 13 C 4.647727 3.296797 4.152467 11.788200 1.531824 14 C 2.989629 5.403299 6.896671 10.045495 2.546301 15 C 1.295837 4.945067 6.476082 8.859113 2.534013 16 C 5.514848 4.085021 4.244828 12.902351 2.561851 17 C 5.449951 3.622491 4.527175 12.149462 2.551008 18 C 1.380520 6.096638 7.852248 6.853565 4.404540 19 C 6.840058 4.975725 4.704766 14.191594 3.854782 20 C 6.787021 4.591629 4.962092 13.499255 3.842137 21 C 6.102901 2.198851 1.322346 12.515970 3.526327 22 C 2.315463 6.488687 7.944940 7.754172 4.758789 23 C 7.361045 5.161757 5.024651 14.435530 4.321051 24 C 2.459997 6.874501 8.792551 5.378665 5.526541 25 C 6.533101 1.322072 1.355386 12.108823 4.073756 26 C 3.740060 8.066763 9.897568 4.822473 6.813849 27 C 2.839485 6.706488 8.805432 4.823932 5.589751 28 C 4.877660 8.960718 10.880479 3.500248 7.919738 29 C 4.223948 7.754170 9.894192 3.500708 6.890543 30 C 5.069929 8.820202 10.878299 2.586723 7.952065 31 C 6.473730 9.980602 12.064711 1.148864 9.282214 32 H 3.328222 4.935177 5.915063 10.930253 2.141119 33 H 3.035863 2.719729 4.204749 9.484955 2.159341 34 H 3.997456 3.302175 3.914586 11.062458 2.200277 35 H 2.746120 5.336394 7.093557 9.251621 2.809074 36 H 4.029438 5.491356 6.787444 11.006098 2.767586 37 H 3.213336 6.409676 7.849651 10.067642 3.494147 38 H 3.795394 2.055761 4.153772 9.730132 1.936779 39 H 5.211574 3.578753 4.908262 11.434438 2.723701 40 H 7.583246 5.779313 5.186782 15.042664 4.715474 41 H 7.523231 5.206192 5.606460 13.897858 4.717720 42 H 6.402673 3.226233 2.154579 13.073144 3.915547 43 H 3.358243 7.318328 8.671723 7.718483 5.769152 44 H 7.266219 2.101884 2.150590 12.357649 4.912317 45 H 4.093593 8.452994 10.125257 5.627286 7.098039 46 H 2.465099 5.948101 8.108008 5.644211 4.807486 47 H 5.843062 9.914621 11.772000 3.480556 8.900511 48 H 4.858914 7.908324 10.111306 3.480811 7.226079 11 12 13 14 15 11 C 0.000000 12 C 2.543516 0.000000 13 C 2.521117 2.529939 0.000000 14 C 1.530746 3.901862 3.060467 0.000000 15 C 1.507409 2.888832 3.861130 2.489318 0.000000 16 C 3.167680 3.064925 1.393503 3.842955 4.493853 17 C 3.548040 3.660561 1.395459 3.582957 4.888059 18 C 3.670689 4.424271 5.879875 4.268150 2.216315 19 C 4.441521 4.372679 2.449512 4.856382 5.829096 20 C 4.722524 4.816010 2.436662 4.643142 6.144185 21 C 4.798460 2.528308 3.430967 6.003217 5.393714 22 C 3.914231 4.503461 6.160932 4.777368 2.434878 23 C 5.057014 5.074402 2.789227 5.163582 6.512539 24 C 4.938962 5.573013 7.019028 5.308207 3.584812 25 C 5.599217 3.473335 4.013241 6.516630 6.179301 26 C 6.159532 6.714977 8.315781 6.568883 4.720822 27 C 5.221369 5.829645 7.024242 5.353311 4.125254 28 C 7.353704 7.855664 9.420850 7.640778 5.971377 29 C 6.584566 7.111385 8.298204 6.619734 5.510954 30 C 7.535293 8.027766 9.412532 7.661948 6.300447 31 C 8.918838 9.366185 10.720972 8.972967 7.720388 32 H 1.095109 2.807568 2.642954 2.159888 2.117423 33 H 2.859029 1.092775 3.454947 4.188186 2.641264 34 H 2.721670 1.089941 2.896763 4.203727 3.032669 35 H 2.159671 4.170234 3.511919 1.090457 2.734734 36 H 2.170119 4.239138 2.690967 1.092356 3.443187 37 H 2.162476 4.697674 4.010043 1.092027 2.723316 38 H 3.226661 2.447594 2.689565 3.764940 3.746755 39 H 3.733490 3.916014 2.133028 3.575180 4.906754 40 H 5.159948 5.044594 3.426017 5.648672 6.479831 41 H 5.603571 5.735431 3.423533 5.339338 6.998521 42 H 4.941577 2.861264 3.749175 6.229171 5.528538 43 H 4.949129 5.360933 7.157533 5.826368 3.494481 44 H 6.459082 4.456401 4.801430 7.244306 7.036979 45 H 6.336012 6.881903 8.582117 6.867241 4.840801 46 H 4.574464 5.223982 6.173202 4.605838 3.723393 47 H 8.291926 8.762163 10.408616 8.611874 6.867202 48 H 7.055326 7.551535 8.550050 6.956866 6.148305 16 17 18 19 20 16 C 0.000000 17 C 2.373087 0.000000 18 C 6.634050 6.766824 0.000000 19 C 1.383835 2.789394 7.991311 0.000000 20 C 2.755846 1.392027 8.106168 2.427798 0.000000 21 C 3.401858 4.184950 6.869554 4.129005 4.804665 22 C 6.651278 7.245779 1.368317 8.006953 8.520179 23 C 2.362512 2.386247 8.616913 1.386722 1.385420 24 C 7.910568 7.744737 1.475066 9.257608 9.115741 25 C 4.536880 4.157399 7.382283 5.134367 4.790519 26 C 9.125038 9.105035 2.508355 10.486583 10.472232 27 C 8.098896 7.514694 2.483853 9.394334 8.886398 28 C 10.320804 10.098839 3.779066 11.673588 11.477258 29 C 9.422224 8.685740 3.763287 10.699227 10.044672 30 C 10.453568 9.911356 4.266864 11.769846 11.283664 31 C 11.807451 11.136744 5.704707 13.108179 12.497573 32 H 2.766153 3.845635 4.315239 3.985724 4.810397 33 H 4.123031 4.470663 3.658485 5.449125 5.722283 34 H 2.941347 4.209324 4.680242 4.229297 5.209100 35 H 4.554253 3.776690 4.066225 5.571150 4.936591 36 H 3.384300 2.956283 5.333510 4.159551 3.801998 37 H 4.575655 4.588357 4.290117 5.533076 5.539364 38 H 3.965632 2.856984 4.912514 5.016501 4.171142 39 H 3.354547 1.083653 6.545492 3.873007 2.148814 40 H 2.153650 3.872005 8.656349 1.082656 3.413027 41 H 3.838868 2.167467 8.869060 3.400121 1.083191 42 H 3.331844 4.690371 7.095706 3.993309 5.200923 43 H 7.566849 8.280727 2.213385 8.914055 9.543598 44 H 5.412053 4.678283 8.122484 5.882346 5.195156 45 H 9.248317 9.496908 2.735836 10.613559 10.839274 46 H 7.329981 6.549607 2.671907 8.580196 7.909956 47 H 11.256917 11.132257 4.655730 12.618806 12.509527 48 H 9.761871 8.769829 4.633423 10.982886 10.093513 21 22 23 24 25 21 C 0.000000 22 C 6.835142 0.000000 23 C 4.756459 8.825468 0.000000 24 C 7.935663 2.537261 9.767788 0.000000 25 C 2.090781 7.697357 5.222443 8.161916 0.000000 26 C 9.014646 3.023457 11.071505 1.401226 9.321141 27 C 8.107990 3.767332 9.712621 1.400756 7.987870 28 C 10.092601 4.405503 12.173648 2.421836 10.196780 29 C 9.289395 4.948852 10.947012 2.421706 8.989792 30 C 10.216158 5.204466 12.116922 2.791942 10.045608 31 C 11.479403 6.618218 13.393578 4.229801 11.165502 32 H 4.770980 4.231428 4.838236 5.696730 5.926472 33 H 3.246536 3.813584 6.102234 4.692863 3.887491 34 H 2.643365 4.442498 5.187730 5.972647 4.134287 35 H 6.320577 4.866608 5.698141 4.855610 6.510817 36 H 5.984446 5.799177 4.304225 6.370684 6.461727 37 H 6.875796 4.680770 5.930888 5.327918 7.536674 38 H 3.770888 5.615462 5.062330 5.617815 3.252672 39 H 4.679698 7.214836 3.372742 7.352089 4.241341 40 H 4.581251 8.523987 2.162820 9.986595 5.832710 41 H 5.641305 9.387762 2.141174 9.780035 5.304942 42 H 1.081181 6.860776 4.878111 8.276093 3.151696 43 H 7.554416 1.079866 9.796083 2.942303 8.482278 44 H 3.134992 8.546181 5.757709 8.773361 1.080450 45 H 9.154524 2.727316 11.317062 2.161813 9.682441 46 H 7.467317 4.030650 8.801241 2.146214 7.233059 47 H 10.964468 5.069711 13.168575 3.406369 11.130097 48 H 9.623220 5.891280 11.098664 3.406504 9.100185 26 27 28 29 30 26 C 0.000000 27 C 2.416397 0.000000 28 C 1.385709 2.791304 0.000000 29 C 2.790466 1.386779 2.428148 0.000000 30 C 2.407532 2.408027 1.400187 1.399137 0.000000 31 C 3.721550 3.722670 2.455479 2.455467 1.437859 32 H 6.806693 6.149137 8.075951 7.527995 8.390275 33 H 5.788464 4.978428 6.889588 6.222677 7.075568 34 H 7.000652 6.444075 8.234187 7.765583 8.570518 35 H 6.179451 4.647180 7.117575 5.830116 6.967090 36 H 7.650149 6.337076 8.705131 7.571443 8.669979 37 H 6.464076 5.522127 7.554694 6.762126 7.683685 38 H 6.953322 5.266342 7.816485 6.355991 7.555888 39 H 8.742245 6.942987 9.628039 8.022018 9.307542 40 H 11.157483 10.229998 12.392921 11.561799 12.577423 41 H 11.161137 9.420004 12.092297 10.499082 11.790868 42 H 9.286168 8.608822 10.443820 9.845134 10.697016 43 H 2.916633 4.305644 4.248143 5.304175 5.279107 44 H 9.938723 8.455918 10.713397 9.348898 10.442822 45 H 1.084559 3.403862 2.134009 3.874899 3.386250 46 H 3.394072 1.083578 3.874795 2.149064 3.394963 47 H 2.149443 3.875379 1.084110 3.408706 2.156477 48 H 3.874642 2.150665 3.408598 1.084206 2.155024 31 32 33 34 35 31 C 0.000000 32 H 9.799116 0.000000 33 H 8.401795 3.329808 0.000000 34 H 9.949683 2.562953 1.782863 0.000000 35 H 8.214854 3.061730 4.265613 4.697985 0.000000 36 H 9.953223 2.504496 4.746008 4.522374 1.777674 37 H 8.995011 2.488800 4.908711 4.832174 1.774778 38 H 8.736689 4.038587 2.563363 3.505085 3.448529 39 H 10.464197 4.299196 4.512469 4.669199 3.445137 40 H 13.942284 4.520958 6.127671 4.695932 6.457558 41 H 12.940534 5.784601 6.576978 6.216593 5.488068 42 H 12.007019 4.678451 3.638269 2.535500 6.705530 43 H 6.621298 5.167859 4.628220 5.204273 5.929222 44 H 11.474611 6.867001 4.776765 5.186043 7.125451 45 H 4.587317 6.828797 5.988692 7.001626 6.638942 46 H 4.601608 5.586500 4.479636 5.946464 3.800414 47 H 2.673546 8.952578 7.782231 9.073017 8.134422 48 H 2.673030 8.063282 6.712104 8.308002 6.055132 36 37 38 39 40 36 H 0.000000 37 H 1.774247 0.000000 38 H 3.961596 4.799995 0.000000 39 H 3.090076 4.629861 2.394957 0.000000 40 H 4.979969 6.202665 5.991917 4.955598 0.000000 41 H 4.458453 6.228693 4.730902 2.502794 4.297049 42 H 6.204202 6.991225 4.581386 5.342971 4.208372 43 H 6.843919 5.658396 6.593109 8.269585 9.365026 44 H 7.148925 8.298207 3.770491 4.604020 6.609249 45 H 7.954532 6.669818 7.471300 9.246303 11.196644 46 H 5.515235 4.925325 4.350034 5.921391 9.467334 47 H 9.687867 8.463534 8.849205 10.687558 13.301108 48 H 7.822856 7.181032 6.452056 8.000902 11.901980 41 42 43 44 45 41 H 0.000000 42 H 6.123778 0.000000 43 H 10.430016 7.512012 0.000000 44 H 5.510258 4.167961 9.334136 0.000000 45 H 11.599990 9.304635 2.265752 10.379115 0.000000 46 H 8.397738 8.034248 4.774725 7.670270 4.294824 47 H 13.145631 11.269380 4.704334 11.656771 2.461813 48 H 10.443095 10.268769 6.324450 9.345516 4.959041 46 47 48 46 H 0.000000 47 H 4.958887 0.000000 48 H 2.485686 4.301022 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2893758 0.0617410 0.0598659 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3108.0608329921 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : TetraHydroFuran, Eps= 7.425700 Eps(inf)= 1.974025 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-44069.chk" B after Tr= -0.000430 -0.000135 0.000228 Rot= 1.000000 0.000003 0.000012 0.000010 Ang= 0.00 deg. ExpMin= 1.17D-01 ExpMax= 2.19D+04 ExpMxC= 3.30D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 1009 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 1009 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 41181075. Iteration 1 A*A^-1 deviation from unit magnitude is 4.22D-15 for 3297. Iteration 1 A*A^-1 deviation from orthogonality is 3.05D-15 for 1445 731. Iteration 1 A^-1*A deviation from unit magnitude is 4.00D-15 for 3297. Iteration 1 A^-1*A deviation from orthogonality is 2.76D-15 for 1535 402. Error on total polarization charges = 0.00945 SCF Done: E(RM062X) = -1794.87981363 A.U. after 10 cycles NFock= 10 Conv=0.79D-08 -V/T= 2.0070 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000026168 0.000018167 -0.000000926 2 9 -0.000000305 0.000001450 -0.000000642 3 9 -0.000002683 0.000004130 0.000000586 4 8 0.000001605 0.000001729 -0.000000956 5 7 0.000086803 0.000077597 0.000060932 6 7 -0.000006385 0.000019689 0.000008079 7 7 -0.000019664 -0.000014255 -0.000008725 8 7 0.000006512 0.000008386 0.000011097 9 7 0.020422216 0.005814831 -0.009576322 10 6 -0.000000324 0.000007557 -0.000008336 11 6 0.000006770 0.000020538 -0.000010359 12 6 -0.000052459 -0.000053977 -0.000001014 13 6 -0.000004641 0.000024034 0.000012630 14 6 0.000014942 0.000013084 -0.000009750 15 6 -0.000009630 -0.000061431 0.000024315 16 6 0.000001177 -0.000003360 0.000001432 17 6 -0.000000441 0.000000973 -0.000000157 18 6 0.000005202 -0.000055254 0.000018654 19 6 0.000001331 -0.000003751 0.000000289 20 6 -0.000003497 0.000012750 0.000003052 21 6 -0.000056437 -0.000064388 -0.000054118 22 6 0.000004288 0.000017299 -0.000015652 23 6 0.000003888 -0.000010531 -0.000001630 24 6 0.000053713 0.000015313 -0.000035107 25 6 -0.000003542 -0.000002771 0.000002450 26 6 -0.000094051 -0.000017324 -0.000000141 27 6 -0.000056716 -0.000040787 0.000060486 28 6 0.000007818 0.000073755 -0.000240609 29 6 0.000209686 0.000000315 0.000143117 30 6 -0.000511243 -0.000140223 0.000235547 31 6 -0.019984526 -0.005685868 0.009368565 32 1 -0.000015596 -0.000005243 -0.000016718 33 1 -0.000000554 0.000004154 -0.000006797 34 1 0.000018738 -0.000002599 0.000005964 35 1 -0.000003608 0.000003991 -0.000003357 36 1 -0.000002619 -0.000009713 0.000004463 37 1 0.000005205 0.000002104 -0.000004520 38 1 -0.000005609 -0.000001242 -0.000002217 39 1 0.000002622 -0.000009186 -0.000000800 40 1 -0.000001727 0.000003560 -0.000000096 41 1 0.000000431 -0.000002987 -0.000000433 42 1 0.000023713 0.000022319 0.000025216 43 1 0.000000043 -0.000003493 -0.000004573 44 1 0.000000505 0.000002028 0.000006558 45 1 -0.000011929 0.000003992 0.000007248 46 1 -0.000009109 0.000007949 0.000007925 47 1 0.000006435 -0.000004640 -0.000000253 48 1 -0.000000176 0.000011330 -0.000004398 ------------------------------------------------------------------- Cartesian Forces: Max 0.020422216 RMS 0.002716465 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.023292847 RMS 0.001445054 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 -- RFO/linear search Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 63 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 -1 0 0 0 -1 0 0 -1 0 -1 -1 0 0 -1 ITU= 0 -1 0 0 -1 -1 0 -1 0 0 -1 -1 0 0 -1 0 -1 -1 0 0 ITU= -1 0 0 -1 -1 -1 0 -1 0 0 -1 -1 0 -1 -1 0 0 0 0 0 ITU= -1 0 0 0 0 0 -1 1 1 0 1 0 0 0 Use linear search instead of GDIIS. Skip linear search -- no minimum in search direction. Steepest descent instead of Quadratic search. Steepest descent step scaled to max of 0.05000. Iteration 1 RMS(Cart)= 0.00313437 RMS(Int)= 0.00000018 Iteration 2 RMS(Cart)= 0.00000035 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29792 -0.00001 0.00000 -0.00002 -0.00002 3.29789 R2 3.24209 0.00002 0.00000 0.00005 0.00005 3.24214 R3 2.55465 -0.00000 0.00000 -0.00000 -0.00000 2.55465 R4 2.53213 0.00000 0.00000 0.00000 0.00000 2.53214 R5 2.65867 0.00000 0.00000 0.00000 0.00000 2.65867 R6 1.83933 -0.00000 0.00000 -0.00000 -0.00000 1.83933 R7 2.54911 -0.00000 0.00000 -0.00000 -0.00000 2.54911 R8 2.74121 0.00000 0.00000 0.00001 0.00001 2.74122 R9 2.53553 -0.00000 0.00000 -0.00000 -0.00000 2.53553 R10 2.44878 0.00001 0.00000 0.00003 0.00003 2.44881 R11 2.60880 0.00001 0.00000 0.00002 0.00002 2.60883 R12 2.49835 0.00000 0.00000 0.00000 0.00000 2.49835 R13 2.49887 0.00000 0.00000 0.00000 0.00000 2.49887 R14 2.56131 -0.00000 0.00000 -0.00000 -0.00000 2.56131 R15 2.17104 0.02329 0.00000 0.05000 0.05000 2.22104 R16 2.93979 0.00000 0.00000 0.00000 0.00000 2.93979 R17 2.92470 -0.00000 0.00000 -0.00000 -0.00000 2.92470 R18 2.89473 -0.00000 0.00000 -0.00000 -0.00000 2.89472 R19 2.89269 -0.00000 0.00000 -0.00000 -0.00000 2.89269 R20 2.84859 0.00000 0.00000 0.00001 0.00001 2.84860 R21 2.06946 0.00000 0.00000 0.00000 0.00000 2.06946 R22 2.06505 0.00000 0.00000 0.00000 0.00000 2.06505 R23 2.05969 -0.00000 0.00000 -0.00000 -0.00000 2.05969 R24 2.63334 0.00000 0.00000 0.00000 0.00000 2.63334 R25 2.63704 -0.00000 0.00000 -0.00000 -0.00000 2.63704 R26 2.06067 -0.00000 0.00000 -0.00000 -0.00000 2.06066 R27 2.06425 0.00000 0.00000 0.00000 0.00000 2.06426 R28 2.06363 0.00000 0.00000 0.00000 0.00000 2.06363 R29 2.61507 0.00000 0.00000 0.00000 0.00000 2.61507 R30 2.63055 0.00000 0.00000 0.00000 0.00000 2.63055 R31 2.04781 0.00000 0.00000 0.00000 0.00000 2.04781 R32 2.58574 -0.00001 0.00000 -0.00002 -0.00002 2.58573 R33 2.78747 0.00004 0.00000 0.00009 0.00009 2.78757 R34 2.62052 0.00000 0.00000 0.00000 0.00000 2.62052 R35 2.04592 0.00000 0.00000 0.00000 0.00000 2.04592 R36 2.61806 -0.00000 0.00000 -0.00000 -0.00000 2.61806 R37 2.04693 0.00000 0.00000 0.00000 0.00000 2.04693 R38 2.04314 -0.00000 0.00000 -0.00000 -0.00000 2.04314 R39 2.04065 -0.00000 0.00000 -0.00001 -0.00001 2.04065 R40 2.64793 -0.00007 0.00000 -0.00015 -0.00015 2.64778 R41 2.64705 -0.00007 0.00000 -0.00015 -0.00015 2.64690 R42 2.04175 0.00000 0.00000 0.00000 0.00000 2.04175 R43 2.61861 0.00009 0.00000 0.00019 0.00019 2.61880 R44 2.04952 0.00001 0.00000 0.00002 0.00002 2.04953 R45 2.62063 0.00009 0.00000 0.00019 0.00019 2.62082 R46 2.04767 0.00000 0.00000 0.00001 0.00001 2.04767 R47 2.64597 -0.00017 0.00000 -0.00037 -0.00037 2.64560 R48 2.04867 0.00001 0.00000 0.00001 0.00001 2.04868 R49 2.64399 -0.00018 0.00000 -0.00038 -0.00038 2.64361 R50 2.04885 0.00001 0.00000 0.00001 0.00001 2.04887 R51 2.71716 0.00050 0.00000 0.00107 0.00107 2.71823 A1 1.56070 -0.00000 0.00000 -0.00001 -0.00001 1.56069 A2 1.87653 -0.00000 0.00000 -0.00000 -0.00000 1.87653 A3 2.09764 0.00000 0.00000 0.00001 0.00001 2.09764 A4 1.91311 -0.00000 0.00000 -0.00000 -0.00000 1.91310 A5 2.26415 -0.00000 0.00000 -0.00001 -0.00001 2.26415 A6 1.95077 0.00001 0.00000 0.00003 0.00003 1.95080 A7 1.79291 0.00000 0.00000 0.00000 0.00000 1.79291 A8 1.79178 -0.00000 0.00000 -0.00000 -0.00000 1.79178 A9 1.87139 -0.00000 0.00000 -0.00001 -0.00001 1.87139 A10 1.90152 -0.00000 0.00000 -0.00000 -0.00000 1.90152 A11 1.92969 -0.00000 0.00000 -0.00000 -0.00000 1.92969 A12 1.92143 -0.00000 0.00000 -0.00001 -0.00001 1.92142 A13 1.91080 0.00000 0.00000 0.00000 0.00000 1.91081 A14 1.92819 0.00001 0.00000 0.00001 0.00001 1.92821 A15 1.94037 -0.00000 0.00000 -0.00000 -0.00000 1.94037 A16 1.94832 0.00000 0.00000 0.00000 0.00000 1.94832 A17 1.85795 0.00000 0.00000 0.00000 0.00000 1.85795 A18 1.92052 0.00000 0.00000 0.00000 0.00000 1.92052 A19 1.91225 0.00000 0.00000 0.00000 0.00000 1.91225 A20 1.88231 -0.00000 0.00000 -0.00001 -0.00001 1.88231 A21 1.92770 0.00000 0.00000 0.00001 0.00001 1.92771 A22 1.89952 -0.00001 0.00000 -0.00001 -0.00001 1.89951 A23 1.87776 0.00001 0.00000 0.00001 0.00001 1.87778 A24 1.89367 -0.00001 0.00000 -0.00003 -0.00003 1.89365 A25 1.95288 0.00001 0.00000 0.00002 0.00002 1.95290 A26 1.91172 -0.00000 0.00000 -0.00000 -0.00000 1.91171 A27 2.13273 -0.00000 0.00000 -0.00000 -0.00000 2.13273 A28 2.11512 0.00000 0.00000 0.00000 0.00000 2.11512 A29 2.03534 0.00000 0.00000 0.00000 0.00000 2.03534 A30 1.91671 0.00000 0.00000 0.00000 0.00000 1.91671 A31 1.92917 0.00000 0.00000 0.00000 0.00000 1.92917 A32 1.91895 -0.00000 0.00000 -0.00000 -0.00000 1.91895 A33 1.90337 0.00000 0.00000 0.00000 0.00000 1.90338 A34 1.89923 0.00000 0.00000 0.00000 0.00000 1.89923 A35 1.89597 -0.00000 0.00000 -0.00001 -0.00001 1.89596 A36 1.98863 -0.00000 0.00000 -0.00001 -0.00001 1.98862 A37 2.11411 -0.00000 0.00000 -0.00000 -0.00000 2.11411 A38 2.18044 0.00000 0.00000 0.00001 0.00001 2.18045 A39 2.07464 -0.00000 0.00000 -0.00000 -0.00000 2.07464 A40 2.04849 0.00000 0.00000 0.00000 0.00000 2.04850 A41 2.16002 -0.00000 0.00000 -0.00000 -0.00000 2.16002 A42 2.12734 -0.00000 0.00000 -0.00000 -0.00000 2.12734 A43 2.06261 -0.00000 0.00000 -0.00000 -0.00000 2.06261 A44 2.09320 0.00000 0.00000 0.00000 0.00000 2.09320 A45 2.00322 -0.00002 0.00000 -0.00004 -0.00004 2.00318 A46 2.07566 0.00001 0.00000 0.00003 0.00003 2.07569 A47 2.20429 0.00001 0.00000 0.00001 0.00001 2.20430 A48 2.04234 0.00000 0.00000 0.00000 0.00000 2.04234 A49 2.11488 0.00000 0.00000 0.00000 0.00000 2.11489 A50 2.12596 -0.00000 0.00000 -0.00000 -0.00000 2.12595 A51 2.06721 -0.00000 0.00000 -0.00000 -0.00000 2.06721 A52 2.12493 0.00000 0.00000 0.00000 0.00000 2.12493 A53 2.09104 -0.00000 0.00000 -0.00000 -0.00000 2.09104 A54 1.92543 0.00000 0.00000 0.00000 0.00000 1.92544 A55 2.13949 -0.00000 0.00000 -0.00000 -0.00000 2.13949 A56 2.21825 0.00000 0.00000 0.00000 0.00000 2.21825 A57 1.92143 0.00001 0.00000 0.00002 0.00002 1.92145 A58 2.10986 -0.00000 0.00000 -0.00001 -0.00001 2.10985 A59 2.25187 -0.00001 0.00000 -0.00001 -0.00001 2.25185 A60 2.06681 -0.00000 0.00000 -0.00000 -0.00000 2.06681 A61 2.08226 -0.00000 0.00000 -0.00000 -0.00000 2.08226 A62 2.13412 0.00000 0.00000 0.00000 0.00000 2.13412 A63 2.11850 0.00002 0.00000 0.00004 0.00004 2.11854 A64 2.08475 0.00003 0.00000 0.00007 0.00007 2.08481 A65 2.07994 -0.00005 0.00000 -0.00011 -0.00011 2.07983 A66 2.00136 -0.00000 0.00000 -0.00000 -0.00000 2.00136 A67 2.12467 0.00000 0.00000 0.00000 0.00000 2.12467 A68 2.15714 0.00000 0.00000 0.00000 0.00000 2.15714 A69 2.10632 -0.00001 0.00000 -0.00001 -0.00001 2.10631 A70 2.09973 -0.00001 0.00000 -0.00002 -0.00002 2.09971 A71 2.07706 0.00001 0.00000 0.00003 0.00003 2.07709 A72 2.10538 -0.00001 0.00000 -0.00001 -0.00001 2.10537 A73 2.07629 -0.00001 0.00000 -0.00001 -0.00001 2.07627 A74 2.10152 0.00001 0.00000 0.00003 0.00003 2.10154 A75 2.08705 0.00005 0.00000 0.00011 0.00011 2.08716 A76 2.10301 -0.00003 0.00000 -0.00005 -0.00005 2.10296 A77 2.09311 -0.00003 0.00000 -0.00006 -0.00006 2.09305 A78 2.08773 0.00005 0.00000 0.00011 0.00011 2.08784 A79 2.10331 -0.00003 0.00000 -0.00005 -0.00005 2.10325 A80 2.09215 -0.00003 0.00000 -0.00006 -0.00006 2.09209 A81 2.09993 -0.00004 0.00000 -0.00009 -0.00009 2.09984 A82 2.09100 0.00002 0.00000 0.00004 0.00004 2.09104 A83 2.09225 0.00002 0.00000 0.00004 0.00004 2.09230 A84 3.14142 -0.00000 0.00000 -0.00000 -0.00000 3.14142 A85 3.14178 -0.00001 0.00000 -0.00002 -0.00002 3.14175 D1 0.00660 -0.00001 0.00000 -0.00002 -0.00002 0.00658 D2 -3.13758 0.00001 0.00000 0.00001 0.00001 -3.13756 D3 -0.00645 0.00001 0.00000 0.00002 0.00002 -0.00643 D4 3.12722 -0.00001 0.00000 -0.00001 -0.00001 3.12721 D5 -2.89375 -0.00000 0.00000 -0.00000 -0.00000 -2.89376 D6 -0.81470 -0.00001 0.00000 -0.00002 -0.00002 -0.81472 D7 1.30746 -0.00000 0.00000 -0.00000 -0.00000 1.30746 D8 3.03052 -0.00001 0.00000 -0.00002 -0.00002 3.03050 D9 0.01391 0.00001 0.00000 0.00002 0.00002 0.01393 D10 -1.02270 0.00003 0.00000 0.00007 0.00007 -1.02263 D11 1.05444 0.00001 0.00000 0.00003 0.00003 1.05446 D12 3.12442 0.00001 0.00000 0.00002 0.00002 3.12445 D13 1.96561 0.00001 0.00000 0.00001 0.00001 1.96563 D14 -2.24044 -0.00001 0.00000 -0.00002 -0.00002 -2.24046 D15 -0.17045 -0.00001 0.00000 -0.00003 -0.00003 -0.17048 D16 -0.01966 -0.00001 0.00000 -0.00003 -0.00003 -0.01969 D17 3.12738 0.00001 0.00000 0.00003 0.00003 3.12741 D18 -3.02068 0.00001 0.00000 0.00001 0.00001 -3.02067 D19 0.12636 0.00004 0.00000 0.00008 0.00008 0.12644 D20 -0.00472 0.00001 0.00000 0.00002 0.00002 -0.00470 D21 3.13958 -0.00001 0.00000 -0.00002 -0.00002 3.13956 D22 -0.00048 -0.00000 0.00000 -0.00000 -0.00000 -0.00048 D23 -3.13623 0.00002 0.00000 0.00004 0.00004 -3.13618 D24 -0.00408 -0.00000 0.00000 -0.00000 -0.00000 -0.00408 D25 3.13226 -0.00001 0.00000 -0.00001 -0.00001 3.13224 D26 0.01583 0.00001 0.00000 0.00003 0.00003 0.01586 D27 -3.13151 -0.00002 0.00000 -0.00004 -0.00004 -3.13155 D28 -0.00720 -0.00001 0.00000 -0.00002 -0.00002 -0.00722 D29 3.13976 -0.00000 0.00000 -0.00001 -0.00001 3.13975 D30 -0.92659 0.00001 0.00000 0.00003 0.00003 -0.92656 D31 1.22524 0.00001 0.00000 0.00003 0.00003 1.22527 D32 -3.00814 0.00001 0.00000 0.00003 0.00003 -3.00811 D33 -2.99278 0.00002 0.00000 0.00004 0.00004 -2.99274 D34 -0.84095 0.00002 0.00000 0.00004 0.00004 -0.84091 D35 1.20886 0.00002 0.00000 0.00004 0.00004 1.20890 D36 1.16748 0.00001 0.00000 0.00003 0.00003 1.16750 D37 -2.96388 0.00001 0.00000 0.00003 0.00003 -2.96385 D38 -0.91407 0.00001 0.00000 0.00003 0.00003 -0.91405 D39 1.29057 -0.00000 0.00000 -0.00001 -0.00001 1.29056 D40 -0.79012 0.00001 0.00000 0.00002 0.00002 -0.79010 D41 -2.90124 0.00001 0.00000 0.00003 0.00003 -2.90122 D42 -2.94506 -0.00001 0.00000 -0.00002 -0.00002 -2.94508 D43 1.25745 0.00000 0.00000 0.00000 0.00000 1.25745 D44 -0.85368 0.00001 0.00000 0.00001 0.00001 -0.85367 D45 -0.83251 -0.00001 0.00000 -0.00002 -0.00002 -0.83253 D46 -2.91320 0.00001 0.00000 0.00001 0.00001 -2.91318 D47 1.25886 0.00001 0.00000 0.00002 0.00002 1.25889 D48 -3.04247 0.00001 0.00000 0.00002 0.00002 -3.04245 D49 0.10018 0.00001 0.00000 0.00003 0.00003 0.10021 D50 1.18273 0.00001 0.00000 0.00002 0.00002 1.18275 D51 -1.95781 0.00002 0.00000 0.00003 0.00003 -1.95777 D52 -0.93612 0.00001 0.00000 0.00002 0.00002 -0.93610 D53 2.20653 0.00002 0.00000 0.00003 0.00003 2.20656 D54 1.10782 -0.00000 0.00000 -0.00001 -0.00001 1.10781 D55 -0.99302 -0.00001 0.00000 -0.00001 -0.00001 -0.99303 D56 -3.08609 -0.00000 0.00000 -0.00001 -0.00001 -3.08610 D57 -1.05985 -0.00001 0.00000 -0.00001 -0.00001 -1.05986 D58 3.12250 -0.00001 0.00000 -0.00002 -0.00002 3.12248 D59 1.02943 -0.00001 0.00000 -0.00001 -0.00001 1.02941 D60 -3.12657 -0.00000 0.00000 -0.00000 -0.00000 -3.12658 D61 1.05578 -0.00001 0.00000 -0.00001 -0.00001 1.05577 D62 -1.03730 -0.00000 0.00000 -0.00001 -0.00001 -1.03731 D63 1.85872 -0.00000 0.00000 -0.00001 -0.00001 1.85872 D64 -1.28575 0.00001 0.00000 0.00003 0.00003 -1.28572 D65 -2.26140 -0.00000 0.00000 -0.00001 -0.00001 -2.26141 D66 0.87731 0.00001 0.00000 0.00003 0.00003 0.87734 D67 -0.17634 -0.00000 0.00000 -0.00001 -0.00001 -0.17635 D68 2.96237 0.00001 0.00000 0.00003 0.00003 2.96240 D69 0.00770 0.00001 0.00000 0.00001 0.00001 0.00772 D70 3.14057 0.00000 0.00000 0.00000 0.00000 3.14057 D71 -3.13490 0.00000 0.00000 0.00000 0.00000 -3.13490 D72 -0.00204 -0.00000 0.00000 -0.00000 -0.00000 -0.00204 D73 3.14040 -0.00000 0.00000 -0.00001 -0.00001 3.14039 D74 0.00765 0.00000 0.00000 0.00001 0.00001 0.00766 D75 -0.00020 0.00000 0.00000 0.00000 0.00000 -0.00019 D76 -3.13294 0.00001 0.00000 0.00002 0.00002 -3.13292 D77 3.13573 -0.00000 0.00000 -0.00000 -0.00000 3.13573 D78 -0.00407 0.00000 0.00000 0.00000 0.00000 -0.00407 D79 0.00275 0.00000 0.00000 0.00001 0.00001 0.00275 D80 -3.13706 0.00000 0.00000 0.00001 0.00001 -3.13705 D81 0.00155 0.00000 0.00000 0.00000 0.00000 0.00155 D82 -3.13994 0.00000 0.00000 0.00001 0.00001 -3.13993 D83 3.13414 -0.00001 0.00000 -0.00002 -0.00002 3.13412 D84 -0.00734 -0.00000 0.00000 -0.00001 -0.00001 -0.00735 D85 0.00539 -0.00001 0.00000 -0.00001 -0.00001 0.00538 D86 -3.12745 0.00001 0.00000 0.00002 0.00002 -3.12744 D87 3.14064 -0.00003 0.00000 -0.00006 -0.00006 3.14058 D88 0.00780 -0.00001 0.00000 -0.00003 -0.00003 0.00777 D89 -2.96520 -0.00001 0.00000 -0.00001 -0.00001 -2.96522 D90 0.17578 0.00001 0.00000 0.00002 0.00002 0.17580 D91 0.18297 0.00002 0.00000 0.00004 0.00004 0.18301 D92 -2.95924 0.00003 0.00000 0.00007 0.00007 -2.95917 D93 3.14090 0.00000 0.00000 0.00000 0.00000 3.14090 D94 -0.00125 -0.00000 0.00000 -0.00000 -0.00000 -0.00126 D95 -0.00250 -0.00000 0.00000 -0.00000 -0.00000 -0.00250 D96 3.13853 -0.00000 0.00000 -0.00001 -0.00001 3.13853 D97 3.14023 -0.00000 0.00000 -0.00000 -0.00000 3.14023 D98 -0.00080 0.00000 0.00000 0.00000 0.00000 -0.00080 D99 -0.00147 -0.00001 0.00000 -0.00001 -0.00001 -0.00148 D100 3.14069 -0.00000 0.00000 -0.00001 -0.00001 3.14068 D101 -3.13426 0.00001 0.00000 0.00003 0.00003 -3.13423 D102 0.02034 0.00001 0.00000 0.00002 0.00002 0.02036 D103 0.00795 -0.00000 0.00000 -0.00001 -0.00001 0.00794 D104 -3.12064 -0.00001 0.00000 -0.00002 -0.00002 -3.12065 D105 3.13615 -0.00002 0.00000 -0.00004 -0.00004 3.13611 D106 -0.00334 -0.00000 0.00000 -0.00001 -0.00001 -0.00335 D107 -0.00604 -0.00001 0.00000 -0.00001 -0.00001 -0.00605 D108 3.13765 0.00001 0.00000 0.00002 0.00002 3.13768 D109 -0.00450 0.00001 0.00000 0.00002 0.00002 -0.00448 D110 -3.13954 0.00000 0.00000 0.00000 0.00000 -3.13954 D111 3.12425 0.00001 0.00000 0.00003 0.00003 3.12428 D112 -0.01079 0.00001 0.00000 0.00001 0.00001 -0.01078 D113 0.00073 0.00001 0.00000 0.00002 0.00002 0.00075 D114 -3.13939 0.00001 0.00000 0.00002 0.00002 -3.13937 D115 3.14019 -0.00001 0.00000 -0.00001 -0.00001 3.14018 D116 0.00007 -0.00001 0.00000 -0.00001 -0.00001 0.00006 D117 -0.00093 -0.00000 0.00000 -0.00001 -0.00001 -0.00094 D118 -3.13926 -0.00001 0.00000 -0.00002 -0.00002 -3.13928 D119 3.13416 0.00000 0.00000 0.00001 0.00001 3.13416 D120 -0.00418 -0.00000 0.00000 -0.00001 -0.00001 -0.00418 D121 0.00280 -0.00000 0.00000 -0.00001 -0.00001 0.00279 D122 3.14113 0.00000 0.00000 0.00000 0.00000 3.14113 D123 -3.14025 -0.00001 0.00000 -0.00001 -0.00001 -3.14027 D124 -0.00192 -0.00000 0.00000 -0.00000 -0.00000 -0.00193 Item Value Threshold Converged? Maximum Force 0.023293 0.000002 NO RMS Force 0.001445 0.000001 NO Maximum Displacement 0.044253 0.000006 NO RMS Displacement 0.003134 0.000004 NO Predicted change in Energy=-7.346068D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.755336 -1.548037 2.614216 2 9 0 -3.557100 -0.927251 1.739561 3 9 0 -6.937789 -0.988035 -1.494770 4 8 0 -0.783871 0.309249 -1.219761 5 7 0 -2.205920 2.003344 0.788289 6 7 0 1.568825 -1.036556 0.240025 7 7 0 -1.994305 2.744938 -0.318453 8 7 0 -3.831505 3.465624 0.770622 9 7 0 8.711723 0.775436 -1.743439 10 6 0 -1.507181 -0.178869 -0.116149 11 6 0 -0.867352 -1.537636 0.289420 12 6 0 -1.389638 0.832927 1.049089 13 6 0 -2.976530 -0.397449 -0.489933 14 6 0 -0.779792 -2.486935 -0.908222 15 6 0 0.498009 -1.348741 0.899665 16 6 0 -3.935327 -0.765960 0.451747 17 6 0 -3.419806 -0.235983 -1.803227 18 6 0 2.667965 -0.930411 1.068575 19 6 0 -5.270349 -0.970622 0.150364 20 6 0 -4.751131 -0.432203 -2.159337 21 6 0 -3.310069 2.435948 1.415969 22 6 0 2.413938 -1.169892 2.391597 23 6 0 -5.651656 -0.796234 -1.171449 24 6 0 3.972914 -0.573503 0.480619 25 6 0 -2.993069 3.610494 -0.284417 26 6 0 5.156064 -0.654396 1.226823 27 6 0 4.034015 -0.145046 -0.851519 28 6 0 6.373191 -0.307184 0.662456 29 6 0 5.247006 0.202750 -1.426950 30 6 0 6.420019 0.123566 -0.668798 31 6 0 7.681150 0.482414 -1.260279 32 1 0 -1.519793 -1.971633 1.054425 33 1 0 -0.345338 1.143149 1.134872 34 1 0 -1.721272 0.404137 1.994671 35 1 0 -0.118784 -2.065706 -1.666331 36 1 0 -1.768476 -2.644865 -1.345037 37 1 0 -0.380723 -3.452339 -0.590007 38 1 0 -1.022358 1.245807 -1.335312 39 1 0 -2.693619 0.042394 -2.557856 40 1 0 -5.981090 -1.252521 0.916866 41 1 0 -5.092501 -0.307731 -3.179766 42 1 0 -3.680956 1.979135 2.323007 43 1 0 3.092822 -1.138566 3.230787 44 1 0 -3.112987 4.370005 -1.043452 45 1 0 5.132673 -1.002324 2.253801 46 1 0 3.117486 -0.087226 -1.426654 47 1 0 7.286986 -0.372764 1.242100 48 1 0 5.291762 0.536114 -2.457670 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.443816 0.000000 3 F 8.739653 4.679065 0.000000 4 O 4.529685 4.239966 6.295179 0.000000 5 N 4.971454 3.364371 6.045766 2.987381 0.000000 6 N 2.561281 5.341879 8.681841 3.078530 4.877529 7 N 5.881386 4.490292 6.305303 2.865325 1.348933 8 N 7.040934 4.506827 5.883543 4.817925 2.186573 9 N 9.364388 12.866796 15.750520 9.521443 11.274410 10 C 3.801118 2.864594 5.660993 1.406910 2.463392 11 C 2.835119 3.116123 6.351031 2.386541 3.818268 12 C 3.566445 2.876260 6.369388 2.406007 1.450590 13 C 4.988629 2.363979 4.129172 2.416572 2.826924 14 C 3.955467 4.142078 6.364877 2.813488 5.007454 15 C 1.745171 4.162570 7.820135 2.980623 4.308145 16 C 5.224006 1.351863 3.585112 3.725813 3.282249 17 C 6.218288 3.612209 3.610669 2.754245 3.633739 18 C 2.535472 6.261123 9.942060 4.323009 5.695633 19 C 6.535507 2.337231 2.342462 4.862488 4.317655 20 C 7.372454 4.107577 2.352036 4.143875 4.593309 21 C 5.816824 3.387748 5.775501 4.225115 1.341742 22 C 1.715667 6.011433 10.128757 5.045369 5.829504 23 C 7.479707 3.588636 1.339949 4.991969 4.852969 24 C 3.981804 7.642721 11.095830 5.128114 6.701701 25 C 7.004502 5.000574 6.178368 4.080887 2.086439 26 C 4.699985 8.732501 12.400793 6.495938 7.839306 27 C 4.972870 8.059192 11.022925 4.853248 6.800099 28 C 6.075309 10.007763 13.501829 7.426054 8.885692 29 C 6.290579 9.424223 12.243031 6.035375 7.980949 30 C 6.757298 10.317331 13.429405 7.227315 8.947821 31 C 8.191541 11.716845 14.694577 8.466890 10.210976 32 H 2.790805 2.389721 6.067993 3.303926 4.042530 33 H 3.262273 3.868801 7.410626 2.536138 2.078899 34 H 3.213784 2.282091 6.428561 3.349670 2.060996 35 H 4.399449 4.971740 6.905768 2.506427 5.190228 36 H 4.821654 3.957792 5.430405 3.116396 5.133058 37 H 3.896671 4.678925 7.063038 3.835187 5.915702 38 H 5.154079 4.538936 6.325172 0.973329 2.546442 39 H 6.416782 4.489276 4.494987 2.347093 3.908946 40 H 6.953255 2.580379 2.607913 5.832270 4.986892 41 H 8.325010 5.190476 2.589809 4.773529 5.423917 42 H 5.675071 2.966956 5.829793 4.871634 2.128773 43 H 2.451870 6.818349 11.089036 6.077195 6.626769 44 H 7.960256 6.000276 6.598590 4.684614 3.127160 45 H 4.425921 8.705299 12.639147 6.985080 8.064534 46 H 4.903299 7.435096 10.095774 3.926905 6.133116 47 H 6.776903 10.869643 14.498732 8.465497 9.796280 48 H 7.116662 9.902553 12.361720 6.204612 8.300859 6 7 8 9 10 6 N 0.000000 7 N 5.225657 0.000000 8 N 7.050867 2.254058 0.000000 9 N 7.631410 10.978549 13.072497 0.000000 10 C 3.213146 2.971004 4.412615 10.391572 0.000000 11 C 2.487666 4.469896 5.835269 10.061883 1.555672 12 C 3.591943 2.427257 3.601576 10.480410 1.547684 13 C 4.647747 3.296782 4.152507 11.813644 1.531822 14 C 2.989662 5.403273 6.896696 10.071222 2.546300 15 C 1.295852 4.945063 6.476068 8.886125 2.534022 16 C 5.514865 4.084995 4.244852 12.928364 2.561849 17 C 5.449977 3.622499 4.527261 12.173764 2.551006 18 C 1.380532 6.096621 7.852197 6.880723 4.404569 19 C 6.840080 4.975705 4.704814 14.217367 3.854780 20 C 6.787049 4.591641 4.962200 13.523305 3.842135 21 C 6.102846 2.198847 1.322347 12.540440 3.526337 22 C 2.315438 6.488672 7.944881 7.781061 4.758791 23 C 7.361071 5.161755 5.024741 14.460427 4.321049 24 C 2.460070 6.874465 8.792475 5.405772 5.526601 25 C 6.533069 1.322072 1.355385 12.131300 4.073751 26 C 3.740066 8.066668 9.897428 4.848668 6.813849 27 C 2.839616 6.706475 8.805378 4.850129 5.589881 28 C 4.877741 8.960615 10.880331 3.525496 7.919783 29 C 4.224181 7.754229 9.894192 3.525960 6.890783 30 C 5.070101 8.820158 10.878191 2.613750 7.952195 31 C 6.474465 9.981006 12.065046 1.175323 9.282875 32 H 3.328240 4.935180 5.915093 10.957114 2.141123 33 H 3.035768 2.719737 4.204751 9.510532 2.159320 34 H 3.997389 3.302186 3.914598 11.088674 2.200293 35 H 2.746156 5.336352 7.093564 9.276631 2.809069 36 H 4.029474 5.491343 6.787501 11.031398 2.767594 37 H 3.213363 6.409652 7.849677 10.093416 3.494146 38 H 3.795405 2.055743 4.153776 9.753981 1.936779 39 H 5.211594 3.578786 4.908365 11.457855 2.723697 40 H 7.583269 5.779285 5.186809 15.068794 4.715475 41 H 7.523260 5.206220 5.606593 13.920951 4.717719 42 H 6.402609 3.226229 2.154580 13.098219 3.915579 43 H 3.358218 7.318304 8.671637 7.744570 5.769145 44 H 7.266195 2.101884 2.150590 12.378799 4.912307 45 H 4.093589 8.452945 10.125160 5.652252 7.098056 46 H 2.465237 5.948081 8.107974 5.669217 4.807636 47 H 5.843127 9.914522 11.771846 3.501668 8.900552 48 H 4.859127 7.908346 10.111276 3.501932 7.226310 11 12 13 14 15 11 C 0.000000 12 C 2.543511 0.000000 13 C 2.521121 2.529949 0.000000 14 C 1.530745 3.901853 3.060486 0.000000 15 C 1.507412 2.888808 3.861135 2.489320 0.000000 16 C 3.167696 3.064929 1.393504 3.843002 4.493854 17 C 3.548027 3.660582 1.395459 3.582944 4.888060 18 C 3.670732 4.424237 5.879908 4.268199 2.216357 19 C 4.441533 4.372690 2.449513 4.856429 5.829097 20 C 4.722513 4.816034 2.436662 4.643139 6.144184 21 C 4.798473 2.528306 3.431013 6.003244 5.393690 22 C 3.914237 4.503421 6.160928 4.777376 2.434879 23 C 5.057012 5.074421 2.789227 5.163604 6.512538 24 C 4.939057 5.572985 7.019099 5.308326 3.584908 25 C 5.599214 3.473342 4.013242 6.516622 6.179295 26 C 6.159576 6.714904 8.315790 6.568943 4.720872 27 C 5.221537 5.829644 7.024400 5.353541 4.125393 28 C 7.353818 7.855625 9.420904 7.640911 5.971506 29 C 6.584850 7.111465 8.298481 6.620105 5.511193 30 C 7.535487 8.027769 9.412683 7.662201 6.300633 31 C 8.919589 9.366709 10.721648 8.973769 7.721141 32 H 1.095110 2.807584 2.642950 2.159889 2.117421 33 H 2.859003 1.092776 3.454940 4.188137 2.641226 34 H 2.721680 1.089939 2.896804 4.203744 3.032627 35 H 2.159671 4.170210 3.511938 1.090456 2.734741 36 H 2.170122 4.239150 2.690999 1.092357 3.443193 37 H 2.162473 4.697665 4.010061 1.092027 2.723310 38 H 3.226660 2.447597 2.689562 3.764917 3.746774 39 H 3.733460 3.916038 2.133027 3.575126 4.906750 40 H 5.159970 5.044602 3.426019 5.648736 6.479836 41 H 5.603553 5.735461 3.423534 5.339316 6.998519 42 H 4.941611 2.861258 3.749267 6.229235 5.528508 43 H 4.949129 5.360881 7.157517 5.826374 3.494476 44 H 6.459075 4.456409 4.801419 7.244288 7.036978 45 H 6.336060 6.881861 8.582140 6.867293 4.840847 46 H 4.574662 5.223997 6.173388 4.606099 3.723552 47 H 8.292030 8.762120 10.408666 8.611999 6.867314 48 H 7.055610 7.551593 8.550333 6.957254 6.148533 16 17 18 19 20 16 C 0.000000 17 C 2.373088 0.000000 18 C 6.634077 6.766863 0.000000 19 C 1.383836 2.789395 7.991342 0.000000 20 C 2.755847 1.392028 8.106208 2.427798 0.000000 21 C 3.401895 4.185031 6.869493 4.129064 4.804765 22 C 6.651266 7.245779 1.368308 8.006941 8.520176 23 C 2.362513 2.386247 8.616948 1.386722 1.385420 24 C 7.910635 7.744817 1.475116 9.257682 9.115827 25 C 4.536864 4.157436 7.382256 5.134361 4.790564 26 C 9.125052 9.105044 2.508359 10.486603 10.472247 27 C 8.099040 7.514883 2.483879 9.394495 8.886598 28 C 10.320873 10.098884 3.779160 11.673663 11.477312 29 C 9.422481 8.686064 3.763397 10.699508 10.045014 30 C 10.453711 9.911527 4.266995 11.770003 11.283846 31 C 11.808133 11.137420 5.705407 13.108873 12.498257 32 H 2.766165 3.845609 4.315282 3.985727 4.810370 33 H 4.123031 4.470659 3.658420 5.449130 5.722286 34 H 2.941391 4.209371 4.680178 4.229347 5.209155 35 H 4.554294 3.776688 4.066273 5.571195 4.936600 36 H 3.384370 2.956271 5.333562 4.159618 3.801998 37 H 4.575707 4.588342 4.290165 5.533128 5.539358 38 H 3.965624 2.856992 4.912543 5.016494 4.171148 39 H 3.354547 1.083653 6.545528 3.873008 2.148816 40 H 2.153653 3.872006 8.656380 1.082656 3.413026 41 H 3.838869 2.167468 8.869102 3.400121 1.083191 42 H 3.331946 4.690497 7.095621 3.993447 5.201080 43 H 7.566821 8.280718 2.213367 8.914025 9.543584 44 H 5.412024 4.678303 8.122467 5.882322 5.195182 45 H 9.248345 9.496929 2.735822 10.613591 10.839299 46 H 7.330159 6.549819 2.671927 8.580393 7.910181 47 H 11.256979 11.132301 4.655796 12.618874 12.509579 48 H 9.762135 8.770168 4.633510 10.983182 10.093876 21 22 23 24 25 21 C 0.000000 22 C 6.835070 0.000000 23 C 4.756549 8.825459 0.000000 24 C 7.935585 2.537306 9.767870 0.000000 25 C 2.090780 7.697328 5.222466 8.161865 0.000000 26 C 9.014511 3.023523 11.071524 1.401145 9.321025 27 C 8.107934 3.767328 9.712807 1.400679 7.987840 28 C 10.092476 4.405665 12.173714 2.421842 10.196646 29 C 9.289397 4.948911 10.947332 2.421714 8.989825 30 C 10.216065 5.204588 12.117097 2.792023 10.045529 31 C 11.479786 6.618900 13.394273 4.230450 11.165847 32 H 4.771014 4.231437 4.838220 5.696829 5.926482 33 H 3.246533 3.813545 6.102240 4.692786 3.887499 34 H 2.643374 4.442418 5.187786 5.972595 4.134299 35 H 6.320583 4.866616 5.698170 4.855724 6.510795 36 H 5.984507 5.799187 4.304260 6.370802 6.461737 37 H 6.875822 4.680776 5.930911 5.328048 7.536667 38 H 3.770889 5.615477 5.062329 5.617850 3.252665 39 H 4.679786 7.214836 3.372743 7.352165 4.241406 40 H 4.581294 8.523975 2.162818 9.986669 5.832688 41 H 5.641420 9.387760 2.141174 9.780123 5.305011 42 H 1.081181 6.860671 4.878274 8.275994 3.151695 43 H 7.554318 1.079863 9.796059 2.942326 8.482234 44 H 3.134991 8.546164 5.757712 8.773316 1.080450 45 H 9.154428 2.727377 11.317091 2.161736 9.682371 46 H 7.467287 4.030655 8.801458 2.146139 7.233030 47 H 10.964336 5.069847 13.168637 3.406350 11.129966 48 H 9.623199 5.891326 11.099005 3.406487 9.100180 26 27 28 29 30 26 C 0.000000 27 C 2.416182 0.000000 28 C 1.385809 2.791085 0.000000 29 C 2.790248 1.386878 2.427744 0.000000 30 C 2.407527 2.408019 1.399991 1.398937 0.000000 31 C 3.722106 3.723223 2.455836 2.455819 1.438427 32 H 6.806754 6.149295 8.076091 7.528263 8.390470 33 H 5.788354 4.978346 6.889505 6.222668 7.075509 34 H 7.000559 6.444046 8.234143 7.765626 8.570496 35 H 6.179495 4.647429 7.117682 5.830515 6.967348 36 H 7.650208 6.337315 8.705258 7.571830 8.670234 37 H 6.464160 5.522363 7.554867 6.762506 7.683970 38 H 6.953288 5.266444 7.816458 6.356202 7.555968 39 H 8.742245 6.943183 9.628067 8.022356 9.307714 40 H 11.157510 10.230152 12.393008 11.562068 12.577577 41 H 11.161151 9.420218 12.092344 10.499446 11.791061 42 H 9.286012 8.608747 10.443685 9.845112 10.696903 43 H 2.916721 4.305595 4.248334 5.304164 5.279203 44 H 9.938610 8.455895 10.713253 9.348935 10.442740 45 H 1.084567 3.403673 2.134124 3.874688 3.386219 46 H 3.393880 1.083581 3.874581 2.149173 3.394924 47 H 2.149507 3.875167 1.084117 3.408308 2.156272 48 H 3.874432 2.150728 3.408200 1.084214 2.154814 31 32 33 34 35 31 C 0.000000 32 H 9.799876 0.000000 33 H 8.402251 3.329818 0.000000 34 H 9.950194 2.562995 1.782859 0.000000 35 H 8.215642 3.061730 4.265538 4.697982 0.000000 36 H 9.954019 2.504497 4.745979 4.522421 1.777678 37 H 8.995852 2.488801 4.908663 4.832188 1.774778 38 H 8.737246 4.038590 2.563338 3.505093 3.448498 39 H 10.464854 4.299157 4.512463 4.669241 3.445095 40 H 13.942982 4.520975 6.127680 4.695980 6.457616 41 H 12.941211 5.784565 6.576984 6.216651 5.488062 42 H 12.007396 4.678514 3.638253 2.535504 6.705567 43 H 6.621934 5.167860 4.628178 5.204173 5.929230 44 H 11.474920 6.867003 4.776774 5.186055 7.125420 45 H 4.587804 6.828863 5.988627 7.001560 6.638977 46 H 4.602087 5.586690 4.479551 5.946467 3.800693 47 H 2.673686 8.952707 7.782150 9.072962 8.134522 48 H 2.673164 8.063554 6.712060 8.308033 6.055551 36 37 38 39 40 36 H 0.000000 37 H 1.774245 0.000000 38 H 3.961579 4.799974 0.000000 39 H 3.090013 4.629803 2.394980 0.000000 40 H 4.980054 6.202740 5.991908 4.955598 0.000000 41 H 4.458427 6.228665 4.730915 2.502797 4.297047 42 H 6.204313 6.991287 4.581398 5.343091 4.208497 43 H 6.843926 5.658404 6.593118 8.269580 9.364993 44 H 7.148920 8.298190 3.770481 4.604075 6.609209 45 H 7.954586 6.669884 7.471294 9.246314 11.196683 46 H 5.515505 4.925589 4.350130 5.921601 9.467527 47 H 9.687988 8.463696 8.849183 10.687587 13.301187 48 H 7.823269 7.181435 6.452245 8.001257 11.902264 41 42 43 44 45 41 H 0.000000 42 H 6.123947 0.000000 43 H 10.430005 7.511870 0.000000 44 H 5.510311 4.167960 9.334107 0.000000 45 H 11.600013 9.304511 2.265845 10.379051 0.000000 46 H 8.397971 8.034215 4.774691 7.670238 4.294663 47 H 13.145678 11.269230 4.704502 11.656631 2.461900 48 H 10.443487 10.268732 6.324432 9.345510 4.958837 46 47 48 46 H 0.000000 47 H 4.958680 0.000000 48 H 2.485765 4.300614 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2892272 0.0616949 0.0598187 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3107.1883182644 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : TetraHydroFuran, Eps= 7.425700 Eps(inf)= 1.974025 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-44069.chk" B after Tr= 0.000425 0.000154 -0.000215 Rot= 1.000000 -0.000009 -0.000012 -0.000011 Ang= -0.00 deg. ExpMin= 1.17D-01 ExpMax= 2.19D+04 ExpMxC= 3.30D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 1009 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 1009 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= 41203308. Iteration 1 A*A^-1 deviation from unit magnitude is 3.44D-15 for 909. Iteration 1 A*A^-1 deviation from orthogonality is 1.83D-15 for 2336 2251. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 230. Iteration 1 A^-1*A deviation from orthogonality is 2.89D-15 for 3675 241. Error on total polarization charges = 0.00946 SCF Done: E(RM062X) = -1794.87932397 A.U. after 10 cycles NFock= 10 Conv=0.84D-08 -V/T= 2.0070 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000032823 0.000029107 0.000007090 2 9 0.000001994 0.000000655 -0.000000179 3 9 0.000002072 0.000004509 0.000001785 4 8 0.000004337 -0.000003659 0.000003773 5 7 0.000084236 0.000070578 0.000060910 6 7 -0.000001283 0.000028715 -0.000008489 7 7 -0.000016605 -0.000013900 -0.000010947 8 7 0.000007129 0.000002747 0.000011892 9 7 -0.036000384 -0.010227169 0.016881171 10 6 0.000000174 0.000013193 -0.000009915 11 6 0.000002547 0.000018836 -0.000011825 12 6 -0.000050778 -0.000046659 -0.000004672 13 6 -0.000005901 0.000020581 0.000014628 14 6 0.000019249 0.000008581 -0.000009625 15 6 0.000022105 -0.000048273 -0.000009807 16 6 -0.000001112 -0.000001951 0.000000819 17 6 0.000000037 -0.000000146 -0.000001840 18 6 0.000024479 -0.000043457 -0.000046972 19 6 0.000002343 -0.000003603 0.000000662 20 6 -0.000001755 0.000012862 0.000002569 21 6 -0.000056930 -0.000058477 -0.000049248 22 6 -0.000012847 0.000004913 0.000028092 23 6 -0.000000296 -0.000010484 -0.000002098 24 6 -0.000102920 -0.000024536 0.000040234 25 6 -0.000001495 -0.000002709 0.000002315 26 6 0.000168171 0.000023096 -0.000006458 27 6 0.000104668 0.000036066 -0.000121586 28 6 -0.000011978 -0.000139298 0.000417920 29 6 -0.000375538 0.000040919 -0.000242121 30 6 0.000899868 0.000257649 -0.000415315 31 6 0.035226485 0.010012671 -0.016520748 32 1 -0.000014603 -0.000004964 -0.000016493 33 1 -0.000000032 0.000006222 -0.000005724 34 1 0.000015589 -0.000002768 0.000006123 35 1 -0.000004283 0.000004429 -0.000004193 36 1 -0.000001067 -0.000007347 0.000006819 37 1 0.000004782 0.000002019 -0.000005258 38 1 -0.000006681 0.000001604 -0.000002694 39 1 0.000001786 -0.000008523 -0.000001216 40 1 -0.000001349 0.000003431 0.000000100 41 1 0.000000710 -0.000002631 -0.000000201 42 1 0.000022314 0.000021546 0.000024547 43 1 0.000001842 -0.000005346 0.000003334 44 1 0.000000520 0.000001743 0.000006404 45 1 0.000018055 0.000013200 -0.000009470 46 1 0.000011917 0.000014327 -0.000008234 47 1 -0.000009011 -0.000004409 -0.000008126 48 1 -0.000003386 0.000006108 0.000012268 ------------------------------------------------------------------- Cartesian Forces: Max 0.036000384 RMS 0.004788044 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.041056624 RMS 0.002547067 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 -- RFO/linear search Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 63 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 -1 0 0 0 -1 0 0 -1 0 -1 -1 0 0 ITU= -1 0 -1 0 0 -1 -1 0 -1 0 0 -1 -1 0 0 -1 0 -1 -1 0 ITU= 0 -1 0 0 -1 -1 -1 0 -1 0 0 -1 -1 0 -1 -1 0 0 0 0 ITU= 0 -1 0 0 0 0 0 -1 1 1 0 1 0 0 0 Use linear search instead of GDIIS. Skip linear search -- no minimum in search direction. Steepest descent instead of Quadratic search. Steepest descent step scaled to max of 0.05000. Iteration 1 RMS(Cart)= 0.00314215 RMS(Int)= 0.00000019 Iteration 2 RMS(Cart)= 0.00000036 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29789 0.00002 0.00000 0.00002 0.00002 3.29792 R2 3.24214 -0.00004 0.00000 -0.00005 -0.00005 3.24210 R3 2.55465 0.00000 0.00000 0.00000 0.00000 2.55465 R4 2.53214 -0.00000 0.00000 -0.00000 -0.00000 2.53213 R5 2.65867 -0.00000 0.00000 -0.00000 -0.00000 2.65867 R6 1.83933 0.00000 0.00000 0.00000 0.00000 1.83933 R7 2.54911 0.00000 0.00000 0.00000 0.00000 2.54911 R8 2.74122 -0.00000 0.00000 -0.00000 -0.00000 2.74121 R9 2.53553 0.00000 0.00000 0.00000 0.00000 2.53553 R10 2.44881 -0.00002 0.00000 -0.00003 -0.00003 2.44878 R11 2.60883 -0.00002 0.00000 -0.00002 -0.00002 2.60880 R12 2.49835 -0.00000 0.00000 -0.00000 -0.00000 2.49835 R13 2.49887 -0.00000 0.00000 -0.00000 -0.00000 2.49887 R14 2.56131 0.00000 0.00000 0.00000 0.00000 2.56131 R15 2.22104 -0.04106 0.00000 -0.05000 -0.05000 2.17104 R16 2.93979 0.00000 0.00000 0.00000 0.00000 2.93980 R17 2.92470 0.00000 0.00000 0.00000 0.00000 2.92470 R18 2.89472 -0.00000 0.00000 -0.00000 -0.00000 2.89472 R19 2.89269 0.00000 0.00000 0.00000 0.00000 2.89269 R20 2.84860 -0.00000 0.00000 -0.00001 -0.00001 2.84859 R21 2.06946 0.00000 0.00000 0.00000 0.00000 2.06946 R22 2.06505 0.00000 0.00000 0.00000 0.00000 2.06505 R23 2.05969 0.00000 0.00000 0.00000 0.00000 2.05969 R24 2.63334 -0.00000 0.00000 -0.00000 -0.00000 2.63334 R25 2.63704 0.00000 0.00000 0.00000 0.00000 2.63704 R26 2.06066 -0.00000 0.00000 -0.00000 -0.00000 2.06066 R27 2.06426 -0.00000 0.00000 -0.00000 -0.00000 2.06425 R28 2.06363 0.00000 0.00000 0.00000 0.00000 2.06363 R29 2.61507 -0.00000 0.00000 -0.00000 -0.00000 2.61507 R30 2.63055 -0.00000 0.00000 -0.00000 -0.00000 2.63055 R31 2.04781 -0.00000 0.00000 -0.00000 -0.00000 2.04781 R32 2.58573 0.00001 0.00000 0.00002 0.00002 2.58574 R33 2.78757 -0.00008 0.00000 -0.00010 -0.00010 2.78747 R34 2.62052 0.00000 0.00000 0.00000 0.00000 2.62052 R35 2.04592 -0.00000 0.00000 -0.00000 -0.00000 2.04592 R36 2.61806 0.00000 0.00000 0.00000 0.00000 2.61806 R37 2.04693 -0.00000 0.00000 -0.00000 -0.00000 2.04693 R38 2.04314 0.00000 0.00000 0.00000 0.00000 2.04314 R39 2.04065 0.00000 0.00000 0.00001 0.00001 2.04065 R40 2.64778 0.00013 0.00000 0.00015 0.00015 2.64793 R41 2.64690 0.00012 0.00000 0.00015 0.00015 2.64705 R42 2.04175 -0.00000 0.00000 -0.00000 -0.00000 2.04175 R43 2.61880 -0.00016 0.00000 -0.00019 -0.00019 2.61861 R44 2.04953 -0.00001 0.00000 -0.00002 -0.00002 2.04952 R45 2.62082 -0.00015 0.00000 -0.00019 -0.00019 2.62063 R46 2.04767 -0.00001 0.00000 -0.00001 -0.00001 2.04767 R47 2.64560 0.00030 0.00000 0.00037 0.00037 2.64597 R48 2.04868 -0.00001 0.00000 -0.00001 -0.00001 2.04867 R49 2.64361 0.00031 0.00000 0.00038 0.00038 2.64398 R50 2.04887 -0.00001 0.00000 -0.00001 -0.00001 2.04885 R51 2.71823 -0.00088 0.00000 -0.00107 -0.00107 2.71716 A1 1.56069 0.00000 0.00000 0.00001 0.00001 1.56070 A2 1.87653 -0.00000 0.00000 -0.00000 -0.00000 1.87653 A3 2.09764 -0.00000 0.00000 -0.00000 -0.00000 2.09764 A4 1.91310 0.00000 0.00000 0.00000 0.00000 1.91310 A5 2.26415 -0.00000 0.00000 -0.00000 -0.00000 2.26414 A6 1.95080 -0.00002 0.00000 -0.00003 -0.00003 1.95077 A7 1.79291 -0.00000 0.00000 -0.00000 -0.00000 1.79291 A8 1.79178 0.00000 0.00000 0.00000 0.00000 1.79178 A9 1.87139 -0.00001 0.00000 -0.00001 -0.00001 1.87138 A10 1.90152 -0.00000 0.00000 -0.00000 -0.00000 1.90151 A11 1.92969 0.00000 0.00000 0.00000 0.00000 1.92970 A12 1.92142 0.00000 0.00000 0.00000 0.00000 1.92142 A13 1.91081 -0.00000 0.00000 -0.00000 -0.00000 1.91081 A14 1.92821 0.00000 0.00000 0.00000 0.00000 1.92821 A15 1.94037 0.00000 0.00000 0.00000 0.00000 1.94037 A16 1.94832 0.00000 0.00000 0.00000 0.00000 1.94832 A17 1.85795 0.00000 0.00000 0.00000 0.00000 1.85795 A18 1.92052 -0.00000 0.00000 -0.00000 -0.00000 1.92052 A19 1.91225 0.00000 0.00000 0.00000 0.00000 1.91225 A20 1.88231 -0.00000 0.00000 -0.00000 -0.00000 1.88230 A21 1.92771 -0.00000 0.00000 -0.00000 -0.00000 1.92771 A22 1.89951 -0.00001 0.00000 -0.00001 -0.00001 1.89950 A23 1.87778 0.00001 0.00000 0.00001 0.00001 1.87778 A24 1.89365 -0.00001 0.00000 -0.00001 -0.00001 1.89363 A25 1.95290 0.00001 0.00000 0.00001 0.00001 1.95292 A26 1.91171 -0.00000 0.00000 -0.00000 -0.00000 1.91171 A27 2.13273 -0.00000 0.00000 -0.00001 -0.00001 2.13273 A28 2.11512 0.00000 0.00000 0.00000 0.00000 2.11512 A29 2.03534 0.00000 0.00000 0.00000 0.00000 2.03534 A30 1.91671 0.00000 0.00000 0.00000 0.00000 1.91671 A31 1.92917 -0.00000 0.00000 -0.00000 -0.00000 1.92917 A32 1.91895 0.00000 0.00000 0.00000 0.00000 1.91895 A33 1.90338 0.00000 0.00000 0.00000 0.00000 1.90338 A34 1.89923 -0.00000 0.00000 -0.00000 -0.00000 1.89923 A35 1.89596 -0.00000 0.00000 -0.00000 -0.00000 1.89596 A36 1.98862 0.00001 0.00000 0.00001 0.00001 1.98863 A37 2.11411 0.00000 0.00000 0.00000 0.00000 2.11411 A38 2.18045 -0.00001 0.00000 -0.00001 -0.00001 2.18045 A39 2.07464 -0.00000 0.00000 -0.00000 -0.00000 2.07464 A40 2.04850 0.00000 0.00000 0.00000 0.00000 2.04850 A41 2.16002 -0.00000 0.00000 -0.00000 -0.00000 2.16002 A42 2.12734 -0.00000 0.00000 -0.00000 -0.00000 2.12733 A43 2.06261 0.00000 0.00000 0.00000 0.00000 2.06261 A44 2.09320 0.00000 0.00000 0.00000 0.00000 2.09321 A45 2.00318 0.00003 0.00000 0.00004 0.00004 2.00322 A46 2.07569 -0.00002 0.00000 -0.00002 -0.00002 2.07566 A47 2.20430 -0.00001 0.00000 -0.00001 -0.00001 2.20429 A48 2.04234 -0.00000 0.00000 -0.00000 -0.00000 2.04234 A49 2.11489 0.00000 0.00000 0.00000 0.00000 2.11489 A50 2.12595 -0.00000 0.00000 -0.00000 -0.00000 2.12595 A51 2.06721 -0.00000 0.00000 -0.00000 -0.00000 2.06721 A52 2.12493 0.00000 0.00000 0.00000 0.00000 2.12493 A53 2.09104 0.00000 0.00000 0.00000 0.00000 2.09104 A54 1.92544 -0.00000 0.00000 -0.00000 -0.00000 1.92543 A55 2.13949 0.00000 0.00000 0.00000 0.00000 2.13949 A56 2.21825 0.00000 0.00000 0.00000 0.00000 2.21825 A57 1.92145 -0.00002 0.00000 -0.00002 -0.00002 1.92143 A58 2.10985 0.00001 0.00000 0.00001 0.00001 2.10986 A59 2.25185 0.00001 0.00000 0.00002 0.00002 2.25187 A60 2.06681 -0.00000 0.00000 -0.00000 -0.00000 2.06681 A61 2.08226 -0.00000 0.00000 -0.00000 -0.00000 2.08226 A62 2.13412 0.00000 0.00000 0.00000 0.00000 2.13412 A63 2.11854 -0.00004 0.00000 -0.00004 -0.00004 2.11850 A64 2.08481 -0.00006 0.00000 -0.00007 -0.00007 2.08475 A65 2.07983 0.00009 0.00000 0.00011 0.00011 2.07994 A66 2.00136 0.00000 0.00000 0.00000 0.00000 2.00136 A67 2.12467 -0.00000 0.00000 -0.00000 -0.00000 2.12467 A68 2.15714 0.00000 0.00000 0.00000 0.00000 2.15714 A69 2.10631 0.00001 0.00000 0.00001 0.00001 2.10632 A70 2.09971 0.00001 0.00000 0.00002 0.00002 2.09973 A71 2.07709 -0.00002 0.00000 -0.00003 -0.00003 2.07706 A72 2.10537 0.00001 0.00000 0.00001 0.00001 2.10538 A73 2.07627 0.00001 0.00000 0.00001 0.00001 2.07629 A74 2.10154 -0.00002 0.00000 -0.00003 -0.00003 2.10152 A75 2.08716 -0.00009 0.00000 -0.00011 -0.00011 2.08704 A76 2.10296 0.00005 0.00000 0.00005 0.00005 2.10301 A77 2.09305 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0.00000 0.00001 0.00001 0.02037 D103 0.00794 -0.00000 0.00000 -0.00000 -0.00000 0.00794 D104 -3.12065 -0.00001 0.00000 -0.00001 -0.00001 -3.12066 D105 3.13611 -0.00002 0.00000 -0.00002 -0.00002 3.13609 D106 -0.00335 -0.00000 0.00000 -0.00001 -0.00001 -0.00335 D107 -0.00605 -0.00001 0.00000 -0.00001 -0.00001 -0.00606 D108 3.13768 0.00001 0.00000 0.00001 0.00001 3.13769 D109 -0.00448 0.00001 0.00000 0.00001 0.00001 -0.00447 D110 -3.13954 0.00000 0.00000 0.00000 0.00000 -3.13954 D111 3.12428 0.00001 0.00000 0.00001 0.00001 3.12429 D112 -0.01078 0.00001 0.00000 0.00001 0.00001 -0.01077 D113 0.00075 0.00001 0.00000 0.00001 0.00001 0.00076 D114 -3.13937 0.00001 0.00000 0.00001 0.00001 -3.13935 D115 3.14018 -0.00001 0.00000 -0.00001 -0.00001 3.14017 D116 0.00006 -0.00000 0.00000 -0.00001 -0.00001 0.00005 D117 -0.00094 -0.00000 0.00000 -0.00000 -0.00000 -0.00094 D118 -3.13928 -0.00001 0.00000 -0.00001 -0.00001 -3.13929 D119 3.13416 0.00000 0.00000 0.00000 0.00000 3.13417 D120 -0.00418 -0.00000 0.00000 -0.00000 -0.00000 -0.00418 D121 0.00279 -0.00000 0.00000 -0.00000 -0.00000 0.00279 D122 3.14113 0.00000 0.00000 0.00000 0.00000 3.14114 D123 -3.14027 -0.00001 0.00000 -0.00001 -0.00001 -3.14027 D124 -0.00193 -0.00000 0.00000 -0.00000 -0.00000 -0.00193 Item Value Threshold Converged? Maximum Force 0.041057 0.000002 NO RMS Force 0.002547 0.000001 NO Maximum Displacement 0.044517 0.000006 NO RMS Displacement 0.003142 0.000004 NO Predicted change in Energy=-1.976741D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.756105 -1.547924 2.613903 2 9 0 -3.556372 -0.927205 1.739565 3 9 0 -6.937319 -0.988148 -1.494494 4 8 0 -0.783417 0.309322 -1.219984 5 7 0 -2.205339 2.003395 0.788164 6 7 0 1.569401 -1.036388 0.239651 7 7 0 -1.993844 2.744962 -0.318619 8 7 0 -3.830956 3.465638 0.770612 9 7 0 8.688165 0.769445 -1.733087 10 6 0 -1.506632 -0.178809 -0.116317 11 6 0 -0.866734 -1.537560 0.289200 12 6 0 -1.389018 0.832995 1.048907 13 6 0 -2.976002 -0.397431 -0.489985 14 6 0 -0.779218 -2.486847 -0.908454 15 6 0 0.498659 -1.348627 0.899356 16 6 0 -3.934711 -0.765953 0.451779 17 6 0 -3.419384 -0.236003 -1.803248 18 6 0 2.668565 -0.930215 1.068145 19 6 0 -5.269750 -0.970657 0.150507 20 6 0 -4.750731 -0.432268 -2.159248 21 6 0 -3.309445 2.435984 1.415932 22 6 0 2.414657 -1.169723 2.391193 23 6 0 -5.651167 -0.796306 -1.171280 24 6 0 3.973405 -0.573219 0.480127 25 6 0 -2.992622 3.610497 -0.284510 26 6 0 5.156649 -0.654077 1.226337 27 6 0 4.034293 -0.144692 -0.852080 28 6 0 6.373661 -0.306796 0.662008 29 6 0 5.247079 0.203222 -1.427633 30 6 0 6.420294 0.124067 -0.669422 31 6 0 7.680852 0.482904 -1.260750 32 1 0 -1.519109 -1.971585 1.054245 33 1 0 -0.344716 1.143241 1.134590 34 1 0 -1.720554 0.404211 1.994527 35 1 0 -0.118276 -2.065590 -1.666606 36 1 0 -1.767926 -2.644812 -1.345200 37 1 0 -0.380092 -3.452240 -0.590273 38 1 0 -1.021939 1.245874 -1.335523 39 1 0 -2.693263 0.042373 -2.557940 40 1 0 -5.980424 -1.252557 0.917070 41 1 0 -5.092186 -0.307831 -3.179652 42 1 0 -3.680228 1.979196 2.323025 43 1 0 3.093596 -1.138371 3.230341 44 1 0 -3.112626 4.369989 -1.043551 45 1 0 5.133325 -1.002039 2.253297 46 1 0 3.117692 -0.086928 -1.427098 47 1 0 7.287493 -0.372332 1.241585 48 1 0 5.291709 0.536636 -2.458336 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.443784 0.000000 3 F 8.739624 4.679065 0.000000 4 O 4.529699 4.239953 6.295180 0.000000 5 N 4.971452 3.364352 6.045782 2.987374 0.000000 6 N 2.561287 5.341836 8.681812 3.078510 4.877480 7 N 5.881392 4.490259 6.305295 2.865299 1.348933 8 N 7.040927 4.506809 5.883570 4.817914 2.186571 9 N 9.337243 12.840040 15.725832 9.496624 11.249346 10 C 3.801125 2.864581 5.660985 1.406909 2.463390 11 C 2.835128 3.116127 6.351017 2.386535 3.818270 12 C 3.566446 2.876236 6.369387 2.406003 1.450587 13 C 4.988624 2.363976 4.129166 2.416573 2.826933 14 C 3.955476 4.142110 6.364884 2.813473 5.007455 15 C 1.745184 4.162550 7.820116 2.980623 4.308134 16 C 5.223984 1.351864 3.585108 3.725810 3.282250 17 C 6.218285 3.612208 3.610667 2.754251 3.633762 18 C 2.535436 6.261042 9.942005 4.322980 5.695559 19 C 6.535479 2.337233 2.342460 4.862487 4.317662 20 C 7.372441 4.107578 2.352035 4.143881 4.593333 21 C 5.816816 3.387735 5.775528 4.225110 1.341743 22 C 1.715643 6.011374 10.128720 5.045379 5.829472 23 C 7.479683 3.588637 1.339947 4.991971 4.852986 24 C 3.981717 7.642581 11.095728 5.128022 6.701545 25 C 7.004503 5.000543 6.178368 4.080865 2.086438 26 C 4.699904 8.732396 12.400749 6.495923 7.839198 27 C 4.972787 8.058979 11.022721 4.853021 6.799830 28 C 6.075132 10.007577 13.501737 7.425985 8.885502 29 C 6.290419 9.423893 12.242687 6.035003 7.980533 30 C 6.757131 10.317086 13.429206 7.227094 8.947512 31 C 8.190807 11.716036 14.693860 8.466147 10.210128 32 H 2.790810 2.389735 6.067966 3.303921 4.042546 33 H 3.262291 3.868782 7.410621 2.536118 2.078893 34 H 3.213767 2.282083 6.428574 3.349673 2.060999 35 H 4.399462 4.971763 6.905783 2.506410 5.190218 36 H 4.821658 3.957839 5.430419 3.116383 5.133069 37 H 3.896678 4.678964 7.063044 3.835173 5.915705 38 H 5.154096 4.538919 6.325175 0.973330 2.546432 39 H 6.416786 4.489274 4.494986 2.347105 3.908976 40 H 6.953222 2.580383 2.607911 5.832268 4.986893 41 H 8.324999 5.190477 2.589809 4.773538 5.423948 42 H 5.675054 2.966973 5.829855 4.871643 2.128774 43 H 2.451856 6.818290 11.088998 6.077206 6.626737 44 H 7.960261 6.000242 6.598580 4.684588 3.127158 45 H 4.425843 8.705191 12.639089 6.985069 8.064443 46 H 4.903192 7.434847 10.095542 3.926647 6.132821 47 H 6.776748 10.869466 14.498642 8.465433 9.796098 48 H 7.116509 9.902209 12.361354 6.204220 8.300414 6 7 8 9 10 6 N 0.000000 7 N 5.225609 0.000000 8 N 7.050816 2.254058 0.000000 9 N 7.604573 10.954849 13.048615 0.000000 10 C 3.213119 2.970983 4.412609 10.365666 0.000000 11 C 2.487645 4.469879 5.835268 10.035338 1.555673 12 C 3.591898 2.427254 3.601571 10.454337 1.547684 13 C 4.647722 3.296762 4.152512 11.788117 1.531819 14 C 2.989647 5.403245 6.896698 10.045636 2.546302 15 C 1.295837 4.945049 6.476055 8.859120 2.534020 16 C 5.514833 4.084973 4.244853 12.902251 2.561843 17 C 5.449957 3.622492 4.527283 12.149428 2.551005 18 C 1.380520 6.096564 7.852121 6.853564 4.404524 19 C 6.840048 4.975688 4.704824 14.191522 3.854773 20 C 6.787028 4.591638 4.962231 13.499246 3.842133 21 C 6.102798 2.198849 1.322346 12.515443 3.526338 22 C 2.315463 6.488661 7.944843 7.754158 4.758784 23 C 7.361044 5.161746 5.024766 14.435499 4.321043 24 C 2.459998 6.874328 8.792315 5.378664 5.526492 25 C 6.533020 1.322072 1.355386 12.108293 4.073733 26 C 3.740062 8.066592 9.897312 4.822469 6.813804 27 C 2.839488 6.706200 8.805098 4.823935 5.589666 28 C 4.877663 8.960468 10.880131 3.500244 7.919671 29 C 4.223954 7.753794 9.893753 3.500712 6.890436 30 C 5.069934 8.819857 10.877864 2.586723 7.951969 31 C 6.473738 9.980193 12.064197 1.148864 9.282104 32 H 3.328221 4.935175 5.915106 10.930275 2.141125 33 H 3.035711 2.719733 4.204744 9.484526 2.159313 34 H 3.997339 3.302188 3.914601 11.062094 2.200304 35 H 2.746148 5.336313 7.093554 9.251770 2.809069 36 H 4.029458 5.491319 6.787514 11.006246 2.767598 37 H 3.213352 6.409626 7.849681 10.067866 3.494149 38 H 3.795384 2.055714 4.153761 9.729911 1.936779 39 H 5.211578 3.578790 4.908396 11.434419 2.723699 40 H 7.583237 5.779266 5.186813 15.042584 4.715468 41 H 7.523242 5.206225 5.606635 13.897883 4.717718 42 H 6.402562 3.226232 2.154579 13.072594 3.915596 43 H 3.358243 7.318295 8.671596 7.718458 5.769140 44 H 7.266148 2.101883 2.150591 12.357105 4.912285 45 H 4.093593 8.452887 10.125059 5.627282 7.098014 46 H 2.465103 5.947783 8.107673 5.644217 4.807386 47 H 5.843066 9.914382 11.771650 3.480547 8.900449 48 H 4.858921 7.907868 10.110795 3.480819 7.225951 11 12 13 14 15 11 C 0.000000 12 C 2.543514 0.000000 13 C 2.521118 2.529952 0.000000 14 C 1.530746 3.901855 3.060496 0.000000 15 C 1.507409 2.888800 3.861128 2.489316 0.000000 16 C 3.167695 3.064922 1.393503 3.843026 4.493840 17 C 3.548016 3.660592 1.395459 3.582937 4.888053 18 C 3.670689 4.424167 5.879860 4.268168 2.216315 19 C 4.441528 4.372684 2.449510 4.856451 5.829080 20 C 4.722499 4.816042 2.436660 4.643134 6.144173 21 C 4.798480 2.528304 3.431027 6.003256 5.393680 22 C 3.914231 4.503394 6.160911 4.777376 2.434878 23 C 5.057001 5.074422 2.789224 5.163612 6.512522 24 C 4.938962 5.572839 7.018994 5.308254 3.584812 25 C 5.599200 3.473337 4.013227 6.516600 6.179280 26 C 6.159538 6.714806 8.315747 6.568935 4.720826 27 C 5.221366 5.829402 7.024188 5.353387 4.125251 28 C 7.353711 7.855444 9.420801 7.640854 5.971381 29 C 6.584568 7.111093 8.298134 6.619840 5.510954 30 C 7.535299 8.027490 9.412467 7.662048 6.300449 31 C 8.918847 9.365875 10.720895 8.973088 7.720393 32 H 1.095110 2.807600 2.642942 2.159890 2.117417 33 H 2.858999 1.092777 3.454935 4.188122 2.641216 34 H 2.721694 1.089939 2.896822 4.203764 3.032613 35 H 2.159671 4.170203 3.511949 1.090456 2.734740 36 H 2.170119 4.239158 2.691015 1.092356 3.443186 37 H 2.162474 4.697667 4.010070 1.092027 2.723303 38 H 3.226657 2.447595 2.689562 3.764905 3.746777 39 H 3.733444 3.916055 2.133027 3.575098 4.906745 40 H 5.159969 5.044593 3.426018 5.648766 6.479819 41 H 5.603536 5.735473 3.423532 5.339302 6.998508 42 H 4.941636 2.861258 3.749309 6.229275 5.528502 43 H 4.949129 5.360855 7.157502 5.826380 3.494481 44 H 6.459055 4.456404 4.801396 7.244257 7.036963 45 H 6.336021 6.881778 8.582093 6.867277 4.840807 46 H 4.574457 5.223724 6.173143 4.605921 3.723387 47 H 8.291936 8.761951 10.408568 8.611950 6.867208 48 H 7.055328 7.551205 8.549967 6.956992 6.148305 16 17 18 19 20 16 C 0.000000 17 C 2.373090 0.000000 18 C 6.634014 6.766827 0.000000 19 C 1.383835 2.789396 7.991279 0.000000 20 C 2.755847 1.392027 8.106168 2.427800 0.000000 21 C 3.401903 4.185059 6.869414 4.129080 4.804798 22 C 6.651228 7.245772 1.368317 8.006898 8.520160 23 C 2.362512 2.386247 8.616895 1.386722 1.385420 24 C 7.910515 7.744731 1.475066 9.257566 9.115740 25 C 4.536846 4.157434 7.382194 5.134348 4.790568 26 C 9.124982 9.105028 2.508355 10.486536 10.472228 27 C 8.098829 7.514677 2.483852 9.394287 8.886396 28 C 10.320734 10.098823 3.779065 11.673533 11.477252 29 C 9.422142 8.685712 3.763286 10.699169 10.044665 30 C 10.453485 9.911331 4.266863 11.769785 11.283655 31 C 11.807358 11.136713 5.704706 13.108111 12.497563 32 H 2.766161 3.845589 4.315236 3.985713 4.810344 33 H 4.123022 4.470659 3.658346 5.449123 5.722286 34 H 2.941402 4.209393 4.680089 4.229358 5.209176 35 H 4.554315 3.776688 4.066254 5.571218 4.936605 36 H 3.384406 2.956262 5.333528 4.159653 3.801993 37 H 4.575732 4.588332 4.290135 5.533152 5.539350 38 H 3.965619 2.857003 4.912515 5.016492 4.171159 39 H 3.354548 1.083653 6.545503 3.873009 2.148816 40 H 2.153653 3.872007 8.656312 1.082656 3.413027 41 H 3.838869 2.167467 8.869069 3.400122 1.083191 42 H 3.331991 4.690551 7.095532 3.993500 5.201144 43 H 7.566783 8.280713 2.213386 8.913982 9.543569 44 H 5.412000 4.678291 8.122412 5.882301 5.195175 45 H 9.248269 9.496905 2.735834 10.613514 10.839269 46 H 7.329914 6.549586 2.671906 8.580151 7.909954 47 H 11.256847 11.132242 4.655729 12.618748 12.509520 48 H 9.761779 8.769793 4.633422 10.982824 10.093504 21 22 23 24 25 21 C 0.000000 22 C 6.835028 0.000000 23 C 4.756577 8.825427 0.000000 24 C 7.935423 2.537260 9.767768 0.000000 25 C 2.090780 7.697309 5.222464 8.161722 0.000000 26 C 9.014387 3.023459 11.071481 1.401226 9.320938 27 C 8.107666 3.767324 9.712601 1.400756 7.987561 28 C 10.092263 4.405501 12.173620 2.421836 10.196487 29 C 9.288982 4.948841 10.946987 2.421705 8.989379 30 C 10.215747 5.204458 12.116893 2.791941 10.045215 31 C 11.478927 6.618208 13.393547 4.229800 11.165032 32 H 4.771036 4.231422 4.838196 5.696732 5.926479 33 H 3.246530 3.813528 6.102237 4.692625 3.887494 34 H 2.643378 4.442362 5.187802 5.972432 4.134301 35 H 6.320583 4.866627 5.698185 4.855666 6.510762 36 H 5.984532 5.799182 4.304275 6.370730 6.461721 37 H 6.875838 4.680773 5.930918 5.327987 7.536648 38 H 3.770881 5.615489 5.062333 5.617753 3.252639 39 H 4.679820 7.214842 3.372744 7.352093 4.241416 40 H 4.581302 8.523924 2.162818 9.986548 5.832671 41 H 5.641460 9.387751 2.141175 9.780049 5.305027 42 H 1.081181 6.860610 4.878337 8.275821 3.151695 43 H 7.554272 1.079866 9.796027 2.942302 8.482216 44 H 3.134992 8.546153 5.757700 8.773183 1.080450 45 H 9.154318 2.727323 11.317036 2.161812 9.682302 46 H 7.466993 4.030639 8.801224 2.146214 7.232731 47 H 10.964129 5.069711 13.168545 3.406369 11.129810 48 H 9.622750 5.891267 11.098639 3.406504 9.099686 26 27 28 29 30 26 C 0.000000 27 C 2.416397 0.000000 28 C 1.385709 2.791304 0.000000 29 C 2.790466 1.386779 2.428149 0.000000 30 C 2.407532 2.408027 1.400187 1.399137 0.000000 31 C 3.721549 3.722671 2.455478 2.455468 1.437859 32 H 6.806702 6.149137 8.075964 7.528002 8.390287 33 H 5.788246 4.978087 6.889305 6.222282 7.075206 34 H 7.000429 6.443813 8.233920 7.765274 8.570210 35 H 6.179509 4.647271 7.117657 5.830236 6.967200 36 H 7.650201 6.337153 8.705207 7.571551 8.670081 37 H 6.464154 5.522246 7.554812 6.762294 7.683845 38 H 6.953265 5.266201 7.816381 6.355800 7.555725 39 H 8.742250 6.942980 9.628037 8.022001 9.307529 40 H 11.157429 10.229947 12.392858 11.561736 12.577355 41 H 11.161149 9.420022 12.092311 10.499102 11.790885 42 H 9.285863 8.608486 10.443439 9.844711 10.696579 43 H 2.916635 4.305632 4.248138 5.304158 5.279093 44 H 9.938538 8.455617 10.713117 9.348482 10.442432 45 H 1.084559 3.403863 2.134010 3.874899 3.386250 46 H 3.394072 1.083578 3.874795 2.149064 3.394963 47 H 2.149444 3.875379 1.084110 3.408706 2.156477 48 H 3.874642 2.150666 3.408598 1.084206 2.155024 31 32 33 34 35 31 C 0.000000 32 H 9.799133 0.000000 33 H 8.401395 3.329834 0.000000 34 H 9.949344 2.563029 1.782859 0.000000 35 H 8.214982 3.061731 4.265509 4.697989 0.000000 36 H 9.953348 2.504492 4.745970 4.522451 1.777679 37 H 8.995204 2.488803 4.908650 4.832208 1.774778 38 H 8.736492 4.038590 2.563323 3.505095 3.448481 39 H 10.464178 4.299133 4.512468 4.669266 3.445075 40 H 13.942208 4.520967 6.127672 4.695986 6.457645 41 H 12.940554 5.784535 6.576987 6.216674 5.488060 42 H 12.006518 4.678559 3.638247 2.535511 6.705591 43 H 6.621280 5.167852 4.628166 5.204117 5.929245 44 H 11.474134 6.866994 4.776770 5.186057 7.125378 45 H 4.587317 6.828809 5.988544 7.001439 6.638983 46 H 4.601609 5.586494 4.479267 5.946205 3.800520 47 H 2.673544 8.952595 7.781968 9.072753 8.134502 48 H 2.673032 8.063290 6.711660 8.307668 6.055276 36 37 38 39 40 36 H 0.000000 37 H 1.774243 0.000000 38 H 3.961569 4.799962 0.000000 39 H 3.089976 4.629772 2.395004 0.000000 40 H 4.980099 6.202774 5.991903 4.955599 0.000000 41 H 4.458408 6.228646 4.730932 2.502798 4.297047 42 H 6.204372 6.991330 4.581400 5.343145 4.208543 43 H 6.843927 5.658408 6.593131 8.269589 9.364940 44 H 7.148892 8.298161 3.770453 4.604075 6.609186 45 H 7.954568 6.669868 7.471280 9.246312 11.196592 46 H 5.515318 4.925453 4.349861 5.921378 9.467287 47 H 9.687943 8.463651 8.849110 10.687557 13.301042 48 H 7.822987 7.181233 6.451813 8.000875 11.901914 41 42 43 44 45 41 H 0.000000 42 H 6.124016 0.000000 43 H 10.429997 7.511801 0.000000 44 H 5.510316 4.167961 9.334098 0.000000 45 H 11.599997 9.304372 2.265766 10.378998 0.000000 46 H 8.397757 8.033929 4.774710 7.669946 4.294824 47 H 13.145644 11.268989 4.704332 11.656497 2.461815 48 H 10.443117 10.268303 6.324429 9.345002 4.959041 46 47 48 46 H 0.000000 47 H 4.958888 0.000000 48 H 2.485686 4.301022 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2893718 0.0617429 0.0598666 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3108.0679212961 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : TetraHydroFuran, Eps= 7.425700 Eps(inf)= 1.974025 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-44069.chk" B after Tr= -0.000430 -0.000136 0.000228 Rot= 1.000000 0.000004 0.000012 0.000010 Ang= 0.00 deg. ExpMin= 1.17D-01 ExpMax= 2.19D+04 ExpMxC= 3.30D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 1009 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 1009 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= 41203308. Iteration 1 A*A^-1 deviation from unit magnitude is 4.00D-15 for 731. Iteration 1 A*A^-1 deviation from orthogonality is 2.46D-15 for 1344 232. Iteration 1 A^-1*A deviation from unit magnitude is 3.66D-15 for 493. Iteration 1 A^-1*A deviation from orthogonality is 2.55D-15 for 2331 1760. Error on total polarization charges = 0.00945 SCF Done: E(RM062X) = -1794.87981368 A.U. after 10 cycles NFock= 10 Conv=0.79D-08 -V/T= 2.0070 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000025358 0.000014423 -0.000001625 2 9 -0.000000270 0.000000515 -0.000000649 3 9 -0.000002596 0.000003816 0.000000500 4 8 0.000000685 0.000002264 -0.000001208 5 7 0.000079176 0.000071388 0.000059172 6 7 -0.000005900 0.000017113 0.000007568 7 7 -0.000018151 -0.000013050 -0.000007669 8 7 0.000004144 0.000005805 0.000008937 9 7 0.020421904 0.005817044 -0.009575683 10 6 0.000002702 0.000005596 -0.000007592 11 6 0.000006041 0.000018987 -0.000008970 12 6 -0.000044896 -0.000048520 -0.000004642 13 6 -0.000005126 0.000023954 0.000013078 14 6 0.000014226 0.000011572 -0.000008693 15 6 -0.000010375 -0.000056591 0.000024656 16 6 0.000000810 -0.000001430 0.000001444 17 6 -0.000000155 -0.000000922 -0.000000427 18 6 0.000004604 -0.000052532 0.000018848 19 6 0.000001026 -0.000003838 -0.000000008 20 6 -0.000003232 0.000011981 0.000002866 21 6 -0.000051062 -0.000058814 -0.000049140 22 6 0.000003639 0.000019252 -0.000015211 23 6 0.000003653 -0.000009528 -0.000001429 24 6 0.000053952 0.000015126 -0.000034703 25 6 -0.000002646 -0.000001751 0.000003314 26 6 -0.000094026 -0.000017874 -0.000000279 27 6 -0.000057052 -0.000038383 0.000061274 28 6 0.000007694 0.000074594 -0.000240409 29 6 0.000209908 -0.000000940 0.000142660 30 6 -0.000511128 -0.000141319 0.000235173 31 6 -0.019984285 -0.005687177 0.009368325 32 1 -0.000016173 -0.000005036 -0.000017160 33 1 -0.000000661 0.000003632 -0.000005035 34 1 0.000016445 -0.000003229 0.000005002 35 1 -0.000003895 0.000004129 -0.000003599 36 1 -0.000002475 -0.000008905 0.000003879 37 1 0.000005313 0.000002198 -0.000004492 38 1 -0.000005949 -0.000001395 -0.000002417 39 1 0.000002349 -0.000007962 -0.000000602 40 1 -0.000001422 0.000003288 0.000000087 41 1 0.000000330 -0.000002547 -0.000000349 42 1 0.000022111 0.000020853 0.000023815 43 1 0.000000249 -0.000003817 -0.000004733 44 1 0.000000324 0.000001818 0.000006376 45 1 -0.000011767 0.000003019 0.000006921 46 1 -0.000008962 0.000006996 0.000007599 47 1 0.000006418 -0.000004662 -0.000000225 48 1 -0.000000145 0.000010856 -0.000004546 ------------------------------------------------------------------- Cartesian Forces: Max 0.020421904 RMS 0.002716457 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.023292864 RMS 0.001445052 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 -- RFO/linear search Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 63 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 -1 0 0 0 -1 0 0 -1 0 -1 -1 0 ITU= 0 -1 0 -1 0 0 -1 -1 0 -1 0 0 -1 -1 0 0 -1 0 -1 -1 ITU= 0 0 -1 0 0 -1 -1 -1 0 -1 0 0 -1 -1 0 -1 -1 0 0 0 ITU= 0 0 -1 0 0 0 0 0 -1 1 1 0 1 0 0 0 Use linear search instead of GDIIS. Skip linear search -- no minimum in search direction. Steepest descent instead of Quadratic search. Steepest descent step scaled to max of 0.05000. Iteration 1 RMS(Cart)= 0.00313452 RMS(Int)= 0.00000017 Iteration 2 RMS(Cart)= 0.00000033 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29792 -0.00001 0.00000 -0.00002 -0.00002 3.29789 R2 3.24210 0.00002 0.00000 0.00005 0.00005 3.24214 R3 2.55465 -0.00000 0.00000 -0.00000 -0.00000 2.55465 R4 2.53213 0.00000 0.00000 0.00000 0.00000 2.53214 R5 2.65867 0.00000 0.00000 0.00000 0.00000 2.65868 R6 1.83933 -0.00000 0.00000 -0.00000 -0.00000 1.83933 R7 2.54911 -0.00000 0.00000 -0.00000 -0.00000 2.54911 R8 2.74121 0.00000 0.00000 0.00001 0.00001 2.74122 R9 2.53553 -0.00000 0.00000 -0.00000 -0.00000 2.53553 R10 2.44878 0.00001 0.00000 0.00003 0.00003 2.44881 R11 2.60880 0.00001 0.00000 0.00002 0.00002 2.60883 R12 2.49835 0.00000 0.00000 0.00000 0.00000 2.49835 R13 2.49887 0.00000 0.00000 0.00000 0.00000 2.49887 R14 2.56131 -0.00000 0.00000 -0.00000 -0.00000 2.56131 R15 2.17104 0.02329 0.00000 0.05000 0.05000 2.22104 R16 2.93980 0.00000 0.00000 0.00000 0.00000 2.93980 R17 2.92470 -0.00000 0.00000 -0.00000 -0.00000 2.92470 R18 2.89472 -0.00000 0.00000 -0.00000 -0.00000 2.89472 R19 2.89269 -0.00000 0.00000 -0.00000 -0.00000 2.89269 R20 2.84859 0.00000 0.00000 0.00001 0.00001 2.84860 R21 2.06946 0.00000 0.00000 0.00000 0.00000 2.06946 R22 2.06505 0.00000 0.00000 0.00000 0.00000 2.06505 R23 2.05969 -0.00000 0.00000 -0.00000 -0.00000 2.05968 R24 2.63334 0.00000 0.00000 0.00000 0.00000 2.63334 R25 2.63704 -0.00000 0.00000 -0.00000 -0.00000 2.63704 R26 2.06066 -0.00000 0.00000 -0.00000 -0.00000 2.06066 R27 2.06425 0.00000 0.00000 0.00000 0.00000 2.06426 R28 2.06363 0.00000 0.00000 0.00000 0.00000 2.06363 R29 2.61507 0.00000 0.00000 0.00000 0.00000 2.61507 R30 2.63055 0.00000 0.00000 0.00000 0.00000 2.63055 R31 2.04781 0.00000 0.00000 0.00000 0.00000 2.04781 R32 2.58574 -0.00001 0.00000 -0.00002 -0.00002 2.58573 R33 2.78747 0.00004 0.00000 0.00009 0.00009 2.78757 R34 2.62052 -0.00000 0.00000 -0.00000 -0.00000 2.62052 R35 2.04592 0.00000 0.00000 0.00000 0.00000 2.04592 R36 2.61806 -0.00000 0.00000 -0.00000 -0.00000 2.61806 R37 2.04693 0.00000 0.00000 0.00000 0.00000 2.04693 R38 2.04314 -0.00000 0.00000 -0.00000 -0.00000 2.04314 R39 2.04065 -0.00000 0.00000 -0.00001 -0.00001 2.04065 R40 2.64793 -0.00007 0.00000 -0.00015 -0.00015 2.64778 R41 2.64705 -0.00007 0.00000 -0.00015 -0.00015 2.64690 R42 2.04175 0.00000 0.00000 0.00000 0.00000 2.04175 R43 2.61861 0.00009 0.00000 0.00019 0.00019 2.61880 R44 2.04952 0.00001 0.00000 0.00002 0.00002 2.04953 R45 2.62063 0.00009 0.00000 0.00019 0.00019 2.62082 R46 2.04767 0.00000 0.00000 0.00001 0.00001 2.04767 R47 2.64597 -0.00017 0.00000 -0.00037 -0.00037 2.64560 R48 2.04867 0.00001 0.00000 0.00001 0.00001 2.04868 R49 2.64398 -0.00018 0.00000 -0.00038 -0.00038 2.64361 R50 2.04885 0.00001 0.00000 0.00001 0.00001 2.04887 R51 2.71716 0.00050 0.00000 0.00107 0.00107 2.71823 A1 1.56070 -0.00000 0.00000 -0.00001 -0.00001 1.56069 A2 1.87653 -0.00000 0.00000 -0.00000 -0.00000 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-0.00001 -0.00001 -0.00419 D121 0.00279 -0.00000 0.00000 -0.00001 -0.00001 0.00278 D122 3.14114 0.00000 0.00000 0.00000 0.00000 3.14114 D123 -3.14027 -0.00001 0.00000 -0.00001 -0.00001 -3.14028 D124 -0.00193 -0.00000 0.00000 -0.00000 -0.00000 -0.00193 Item Value Threshold Converged? Maximum Force 0.023293 0.000002 NO RMS Force 0.001445 0.000001 NO Maximum Displacement 0.044267 0.000006 NO RMS Displacement 0.003135 0.000004 NO Predicted change in Energy=-7.344341D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.755278 -1.548189 2.614175 2 9 0 -3.557069 -0.927080 1.739619 3 9 0 -6.937865 -0.987921 -1.494601 4 8 0 -0.783879 0.309099 -1.219853 5 7 0 -2.205718 2.003347 0.788208 6 7 0 1.568790 -1.036707 0.239992 7 7 0 -1.994159 2.744842 -0.318611 8 7 0 -3.831213 3.465730 0.770575 9 7 0 8.711590 0.775969 -1.743233 10 6 0 -1.507179 -0.178948 -0.116203 11 6 0 -0.867398 -1.537740 0.289371 12 6 0 -1.389518 0.832870 1.049003 13 6 0 -2.976548 -0.397465 -0.489929 14 6 0 -0.779870 -2.487043 -0.908269 15 6 0 0.497968 -1.348899 0.899621 16 6 0 -3.935332 -0.765867 0.451807 17 6 0 -3.419854 -0.236069 -1.803221 18 6 0 2.667925 -0.930582 1.068549 19 6 0 -5.270374 -0.970479 0.150481 20 6 0 -4.751199 -0.432248 -2.159276 21 6 0 -3.309800 2.436051 1.415938 22 6 0 2.413890 -1.170082 2.391566 23 6 0 -5.651711 -0.796166 -1.171334 24 6 0 3.972862 -0.573585 0.480621 25 6 0 -2.992863 3.610465 -0.284550 26 6 0 5.156010 -0.654464 1.226829 27 6 0 4.033945 -0.145002 -0.851477 28 6 0 6.373120 -0.307124 0.662502 29 6 0 5.246915 0.202951 -1.426859 30 6 0 6.419928 0.123768 -0.668707 31 6 0 7.681037 0.482782 -1.260133 32 1 0 -1.519853 -1.971714 1.054379 33 1 0 -0.345189 1.143023 1.134688 34 1 0 -1.721100 0.404148 1.994633 35 1 0 -0.118855 -2.065835 -1.666383 36 1 0 -1.768561 -2.644958 -1.345072 37 1 0 -0.380822 -3.452456 -0.590051 38 1 0 -1.022328 1.245664 -1.335428 39 1 0 -2.693670 0.042199 -2.557892 40 1 0 -5.981110 -1.252279 0.917022 41 1 0 -5.092593 -0.307844 -3.179706 42 1 0 -3.680612 1.979355 2.323065 43 1 0 3.092765 -1.138750 3.230764 44 1 0 -3.112793 4.369934 -1.043626 45 1 0 5.132629 -1.002466 2.253782 46 1 0 3.117413 -0.087167 -1.426607 47 1 0 7.286914 -0.372697 1.242148 48 1 0 5.291653 0.536442 -2.457539 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.443755 0.000000 3 F 8.739588 4.679067 0.000000 4 O 4.529712 4.239953 6.295180 0.000000 5 N 4.971425 3.364333 6.045834 2.987376 0.000000 6 N 2.561281 5.341847 8.681841 3.078537 4.877436 7 N 5.881390 4.490213 6.305291 2.865285 1.348933 8 N 7.040890 4.506770 5.883648 4.817922 2.186574 9 N 9.364381 12.866649 15.750511 9.521335 11.273965 10 C 3.801117 2.864582 5.660987 1.406911 2.463398 11 C 2.835119 3.116160 6.351018 2.386534 3.818277 12 C 3.566420 2.876222 6.369408 2.406002 1.450591 13 C 4.988602 2.363976 4.129169 2.416572 2.826962 14 C 3.955469 4.142177 6.364908 2.813452 5.007463 15 C 1.745171 4.162554 7.820116 2.980647 4.308119 16 C 5.223953 1.351863 3.585111 3.725810 3.282267 17 C 6.218261 3.612208 3.610669 2.754250 3.633815 18 C 2.535472 6.261062 9.942044 4.323025 5.695519 19 C 6.535443 2.337233 2.342461 4.862486 4.317691 20 C 7.372411 4.107577 2.352036 4.143880 4.593393 21 C 5.816769 3.387708 5.775610 4.225116 1.341743 22 C 1.715668 6.011359 10.128712 5.045399 5.829425 23 C 7.479648 3.588637 1.339949 4.991970 4.853035 24 C 3.981803 7.642637 11.095817 5.128092 6.701496 25 C 7.004490 5.000491 6.178383 4.080861 2.086441 26 C 4.699992 8.732413 12.400774 6.495921 7.839094 27 C 4.972860 8.059090 11.022919 4.853177 6.799807 28 C 6.075312 10.007656 13.501811 7.426009 8.885412 29 C 6.290568 9.424102 12.243024 6.035279 7.980582 30 C 6.757294 10.317208 13.429393 7.227236 8.947469 31 C 8.191535 11.716708 14.694565 8.466793 10.210571 32 H 2.790798 2.389784 6.067949 3.303922 4.042570 33 H 3.262289 3.868778 7.410632 2.536088 2.078888 34 H 3.213705 2.282101 6.428628 3.349678 2.061008 35 H 4.399460 4.971814 6.905817 2.506383 5.190208 36 H 4.821650 3.957927 5.430454 3.116365 5.133101 37 H 3.896669 4.679042 7.063070 3.835154 5.915711 38 H 5.154111 4.538904 6.325174 0.973329 2.546434 39 H 6.416764 4.489273 4.494989 2.347102 3.909039 40 H 6.953187 2.580387 2.607910 5.832268 4.986911 41 H 8.324969 5.190476 2.589809 4.773538 5.424019 42 H 5.674982 2.966991 5.830009 4.871662 2.128773 43 H 2.451870 6.818255 11.088975 6.077222 6.626672 44 H 7.960255 6.000183 6.598573 4.684579 3.127161 45 H 4.425935 8.705223 12.639123 6.985085 8.064377 46 H 4.903283 7.434995 10.095771 3.926812 6.132812 47 H 6.776911 10.869535 14.498712 8.465459 9.796006 48 H 7.116648 9.902420 12.361717 6.204485 8.300438 6 7 8 9 10 6 N 0.000000 7 N 5.225586 0.000000 8 N 7.050779 2.254057 0.000000 9 N 7.631421 10.978118 13.071953 0.000000 10 C 3.213130 2.970971 4.412617 10.391455 0.000000 11 C 2.487666 4.469870 5.835277 10.061896 1.555674 12 C 3.591852 2.427261 3.601575 10.480087 1.547684 13 C 4.647742 3.296745 4.152541 11.813564 1.531818 14 C 2.989679 5.403223 6.896718 10.071357 2.546301 15 C 1.295852 4.945048 6.476041 8.886132 2.534028 16 C 5.514850 4.084944 4.244863 12.928268 2.561842 17 C 5.449982 3.622499 4.527356 12.173733 2.551004 18 C 1.380532 6.096555 7.852079 6.880721 4.404553 19 C 6.840070 4.975665 4.704854 14.217298 3.854773 20 C 6.787055 4.591647 4.962322 13.523298 3.842132 21 C 6.102748 2.198846 1.322347 12.539939 3.526347 22 C 2.315438 6.488651 7.944789 7.781048 4.758785 23 C 7.361069 5.161740 5.024836 14.460398 4.321043 24 C 2.460071 6.874305 8.792254 5.405772 5.526553 25 C 6.532995 1.322072 1.355385 12.130802 4.073727 26 C 3.740068 8.066510 9.897189 4.848665 6.813805 27 C 2.839619 6.706204 8.805063 4.850132 5.589797 28 C 4.877745 8.960381 10.880005 3.525492 7.919717 29 C 4.224186 7.753875 9.893778 3.525964 6.890678 30 C 5.070106 8.819833 10.877781 2.613750 7.952101 31 C 6.474472 9.980621 12.064562 1.175323 9.282768 32 H 3.328239 4.935177 5.915127 10.957136 2.141129 33 H 3.035625 2.719744 4.204748 9.510121 2.159296 34 H 3.997274 3.302198 3.914611 11.088324 2.200317 35 H 2.746183 5.336278 7.093559 9.276774 2.809065 36 H 4.029493 5.491307 6.787561 11.031539 2.767606 37 H 3.213379 6.409605 7.849701 10.093631 3.494148 38 H 3.795399 2.055700 4.153766 9.753773 1.936779 39 H 5.211599 3.578823 4.908489 11.457838 2.723695 40 H 7.583260 5.779234 5.186821 15.068716 4.715470 41 H 7.523270 5.206250 5.606750 13.920977 4.717718 42 H 6.402503 3.226228 2.154580 13.097694 3.915624 43 H 3.358218 7.318275 8.671518 7.744546 5.769132 44 H 7.266131 2.101884 2.150590 12.378291 4.912275 45 H 4.093590 8.452848 10.124976 5.652249 7.098032 46 H 2.465241 5.947781 8.107656 5.669222 4.807539 47 H 5.843131 9.914300 11.771519 3.501661 8.900490 48 H 4.859134 7.907914 10.110793 3.501939 7.226186 11 12 13 14 15 11 C 0.000000 12 C 2.543509 0.000000 13 C 2.521120 2.529960 0.000000 14 C 1.530745 3.901847 3.060513 0.000000 15 C 1.507412 2.888777 3.861131 2.489319 0.000000 16 C 3.167711 3.064926 1.393504 3.843071 4.493841 17 C 3.548002 3.660612 1.395459 3.582924 4.888054 18 C 3.670731 4.424137 5.879893 4.268216 2.216357 19 C 4.441539 4.372694 2.449511 4.856495 5.829081 20 C 4.722488 4.816065 2.436661 4.643130 6.144172 21 C 4.798489 2.528303 3.431064 6.003278 5.393657 22 C 3.914237 4.503355 6.160907 4.777385 2.434879 23 C 5.057000 5.074441 2.789225 5.163633 6.512521 24 C 4.939058 5.572818 7.019066 5.308371 3.584908 25 C 5.599196 3.473343 4.013222 6.516592 6.179276 26 C 6.159582 6.714740 8.315757 6.568993 4.720875 27 C 5.221534 5.829409 7.024348 5.353615 4.125391 28 C 7.353825 7.855413 9.420857 7.640983 5.971510 29 C 6.584852 7.111184 8.298414 6.620207 5.511193 30 C 7.535492 8.027503 9.412619 7.662298 6.300636 31 C 8.919597 9.366410 10.721575 8.973885 7.721145 32 H 1.095111 2.807616 2.642936 2.159890 2.117416 33 H 2.858978 1.092777 3.454929 4.188079 2.641183 34 H 2.721700 1.089938 2.896858 4.203777 3.032571 35 H 2.159671 4.170180 3.511967 1.090456 2.734748 36 H 2.170122 4.239169 2.691045 1.092357 3.443192 37 H 2.162471 4.697658 4.010086 1.092027 2.723298 38 H 3.226656 2.447598 2.689557 3.764885 3.746799 39 H 3.733415 3.916078 2.133026 3.575046 4.906741 40 H 5.159989 5.044599 3.426020 5.648826 6.479822 41 H 5.603518 5.735501 3.423533 5.339281 6.998505 42 H 4.941663 2.861254 3.749389 6.229329 5.528472 43 H 4.949129 5.360805 7.157487 5.826387 3.494476 44 H 6.459047 4.456411 4.801379 7.244239 7.036964 45 H 6.336068 6.881741 8.582117 6.867327 4.840853 46 H 4.574654 5.223748 6.173331 4.606180 3.723546 47 H 8.292040 8.761916 10.408620 8.612071 6.867320 48 H 7.055612 7.551275 8.550253 6.957377 6.148533 16 17 18 19 20 16 C 0.000000 17 C 2.373090 0.000000 18 C 6.634041 6.766865 0.000000 19 C 1.383836 2.789396 7.991310 0.000000 20 C 2.755848 1.392028 8.106207 2.427800 0.000000 21 C 3.401928 4.185131 6.869360 4.129126 4.804886 22 C 6.651216 7.245771 1.368308 8.006886 8.520157 23 C 2.362513 2.386247 8.616931 1.386722 1.385420 24 C 7.910584 7.744811 1.475116 9.257642 9.115826 25 C 4.536822 4.157464 7.382175 5.134331 4.790603 26 C 9.124997 9.105037 2.508359 10.486557 10.472244 27 C 8.098975 7.514867 2.483878 9.394449 8.886597 28 C 10.320805 10.098870 3.779159 11.673609 11.477306 29 C 9.422401 8.686039 3.763396 10.699453 10.045008 30 C 10.453631 9.911504 4.266994 11.769945 11.283839 31 C 11.808043 11.137391 5.705406 13.108808 12.498249 32 H 2.766171 3.845562 4.315280 3.985714 4.810316 33 H 4.123023 4.470657 3.658288 5.449129 5.722291 34 H 2.941440 4.209435 4.680029 4.229402 5.209225 35 H 4.554354 3.776687 4.066301 5.571261 4.936614 36 H 3.384472 2.956250 5.333579 4.159717 3.801991 37 H 4.575781 4.588316 4.290183 5.533201 5.539343 38 H 3.965609 2.857008 4.912547 5.016484 4.171163 39 H 3.354547 1.083654 6.545539 3.873010 2.148818 40 H 2.153655 3.872007 8.656342 1.082656 3.413026 41 H 3.838870 2.167468 8.869110 3.400122 1.083191 42 H 3.332076 4.690665 7.095454 3.993619 5.201286 43 H 7.566755 8.280703 2.213367 8.913953 9.543555 44 H 5.411963 4.678305 8.122405 5.882267 5.195191 45 H 9.248298 9.496926 2.735820 10.613547 10.839294 46 H 7.330094 6.549799 2.671927 8.580351 7.910180 47 H 11.256910 11.132288 4.655796 12.618818 12.509573 48 H 9.762047 8.770135 4.633509 10.983123 10.093870 21 22 23 24 25 21 C 0.000000 22 C 6.834960 0.000000 23 C 4.756653 8.825418 0.000000 24 C 7.935358 2.537305 9.767851 0.000000 25 C 2.090779 7.697286 5.222476 8.161684 0.000000 26 C 9.014266 3.023524 11.071500 1.401145 9.320838 27 C 8.107626 3.767320 9.712788 1.400679 7.987551 28 C 10.092156 4.405662 12.173688 2.421842 10.196374 29 C 9.289005 4.948901 10.947309 2.421714 8.989436 30 C 10.215675 5.204580 12.117070 2.792022 10.045161 31 C 11.479334 6.618890 13.394244 4.230449 11.165406 32 H 4.771062 4.231432 4.838178 5.696831 5.926485 33 H 3.246528 3.813491 6.102244 4.692559 3.887504 34 H 2.643386 4.442285 5.187852 5.972386 4.134311 35 H 6.320587 4.866634 5.698213 4.855779 6.510743 36 H 5.984584 5.799192 4.304308 6.370846 6.461728 37 H 6.875858 4.680780 5.930939 5.328115 7.536641 38 H 3.770884 5.615506 5.062331 5.617795 3.252635 39 H 4.679901 7.214842 3.372745 7.352170 4.241477 40 H 4.581331 8.523912 2.162817 9.986623 5.832639 41 H 5.641564 9.387748 2.141174 9.780137 5.305086 42 H 1.081181 6.860510 4.878481 8.275734 3.151694 43 H 7.554180 1.079863 9.796004 2.942324 8.482178 44 H 3.134991 8.546142 5.757691 8.773154 1.080450 45 H 9.154234 2.727384 11.317066 2.161735 9.682246 46 H 7.466978 4.030644 8.801442 2.146139 7.232721 47 H 10.964015 5.069847 13.168609 3.406350 11.129699 48 H 9.622751 5.891313 11.098982 3.406487 9.099709 26 27 28 29 30 26 C 0.000000 27 C 2.416183 0.000000 28 C 1.385808 2.791085 0.000000 29 C 2.790248 1.386878 2.427744 0.000000 30 C 2.407527 2.408019 1.399992 1.398937 0.000000 31 C 3.722105 3.723223 2.455835 2.455820 1.438427 32 H 6.806764 6.149296 8.076103 7.528270 8.390482 33 H 5.788147 4.978019 6.889235 6.222289 7.075162 34 H 7.000345 6.443792 8.233886 7.765328 8.570200 35 H 6.179551 4.647518 7.117760 5.830630 6.967453 36 H 7.650257 6.337389 8.705331 7.571934 8.670332 37 H 6.464235 5.522479 7.554981 6.762668 7.684124 38 H 6.953237 5.266313 7.816362 6.356022 7.555815 39 H 8.742250 6.943176 9.628065 8.022342 9.307703 40 H 11.157456 10.230102 12.392945 11.562008 12.577511 41 H 11.161163 9.420237 12.092358 10.499467 11.791079 42 H 9.285722 8.608426 10.443322 9.844708 10.696486 43 H 2.916723 4.305584 4.248330 5.304147 5.279190 44 H 9.938443 8.455615 10.712996 9.348547 10.442378 45 H 1.084567 3.403673 2.134125 3.874688 3.386220 46 H 3.393880 1.083582 3.874581 2.149173 3.394924 47 H 2.149507 3.875167 1.084117 3.408308 2.156272 48 H 3.874432 2.150728 3.408200 1.084214 2.154814 31 32 33 34 35 31 C 0.000000 32 H 9.799892 0.000000 33 H 8.401868 3.329846 0.000000 34 H 9.949868 2.563065 1.782855 0.000000 35 H 8.215766 3.061732 4.265443 4.697984 0.000000 36 H 9.954139 2.504492 4.745946 4.522491 1.777682 37 H 8.996037 2.488803 4.908608 4.832219 1.774778 38 H 8.737060 4.038593 2.563304 3.505102 3.448452 39 H 10.464838 4.299093 4.512464 4.669303 3.445035 40 H 13.942909 4.520981 6.127680 4.696029 6.457700 41 H 12.941231 5.784498 6.576995 6.216726 5.488055 42 H 12.006919 4.678610 3.638233 2.535514 6.705623 43 H 6.621916 5.167854 4.628126 5.204022 5.929253 44 H 11.474476 6.866993 4.776781 5.186067 7.125351 45 H 4.587804 6.828874 5.988488 7.001380 6.639017 46 H 4.602088 5.586684 4.479198 5.946216 3.800797 47 H 2.673684 8.952724 7.781899 9.072709 8.134599 48 H 2.673165 8.063562 6.711634 8.307710 6.055689 36 37 38 39 40 36 H 0.000000 37 H 1.774241 0.000000 38 H 3.961552 4.799943 0.000000 39 H 3.089914 4.629717 2.395023 0.000000 40 H 4.980180 6.202844 5.991893 4.955600 0.000000 41 H 4.458382 6.228618 4.730942 2.502801 4.297045 42 H 6.204469 6.991383 4.581413 5.343255 4.208647 43 H 6.843934 5.658416 6.593142 8.269584 9.364908 44 H 7.148884 8.298144 3.770445 4.604124 6.609135 45 H 7.954619 6.669932 7.471279 9.246324 11.196631 46 H 5.515586 4.925713 4.349966 5.921590 9.467482 47 H 9.688061 8.463809 8.849095 10.687587 13.301122 48 H 7.823395 7.181629 6.452014 8.001233 11.902201 41 42 43 44 45 41 H 0.000000 42 H 6.124170 0.000000 43 H 10.429986 7.511666 0.000000 44 H 5.510359 4.167960 9.334075 0.000000 45 H 11.600020 9.304261 2.265859 10.378949 0.000000 46 H 8.397991 8.033909 4.774677 7.669934 4.294663 47 H 13.145691 11.268858 4.704501 11.656381 2.461901 48 H 10.443511 10.268287 6.324411 9.345027 4.958838 46 47 48 46 H 0.000000 47 H 4.958681 0.000000 48 H 2.485765 4.300614 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2892237 0.0616968 0.0598194 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3107.1954019919 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : TetraHydroFuran, Eps= 7.425700 Eps(inf)= 1.974025 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-44069.chk" B after Tr= 0.000425 0.000153 -0.000215 Rot= 1.000000 -0.000008 -0.000012 -0.000010 Ang= -0.00 deg. ExpMin= 1.17D-01 ExpMax= 2.19D+04 ExpMxC= 3.30D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 1009 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 1009 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= 41225547. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 2392. Iteration 1 A*A^-1 deviation from orthogonality is 4.00D-15 for 3676 241. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 2936. Iteration 1 A^-1*A deviation from orthogonality is 1.89D-15 for 2875 1273. Error on total polarization charges = 0.00946 SCF Done: E(RM062X) = -1794.87932402 A.U. after 10 cycles NFock= 10 Conv=0.84D-08 -V/T= 2.0070 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000033554 0.000025705 0.000006472 2 9 0.000002034 -0.000000193 -0.000000193 3 9 0.000002151 0.000004216 0.000001709 4 8 0.000003633 -0.000003218 0.000003601 5 7 0.000077368 0.000064961 0.000059208 6 7 -0.000000834 0.000026359 -0.000008946 7 7 -0.000015215 -0.000012789 -0.000009969 8 7 0.000005136 0.000000570 0.000010064 9 7 -0.035999687 -0.010233994 0.016878560 10 6 0.000002576 0.000011500 -0.000009281 11 6 0.000001961 0.000017316 -0.000010568 12 6 -0.000043991 -0.000041781 -0.000007760 13 6 -0.000006299 0.000020482 0.000014979 14 6 0.000018601 0.000007244 -0.000008677 15 6 0.000021439 -0.000043827 -0.000009557 16 6 -0.000001442 -0.000000234 0.000000836 17 6 0.000000320 -0.000001887 -0.000002078 18 6 0.000023887 -0.000040809 -0.000046781 19 6 0.000002096 -0.000003659 0.000000425 20 6 -0.000001519 0.000012122 0.000002390 21 6 -0.000052100 -0.000053402 -0.000044733 22 6 -0.000013391 0.000006605 0.000028458 23 6 -0.000000518 -0.000009537 -0.000001911 24 6 -0.000102696 -0.000024688 0.000040626 25 6 -0.000000788 -0.000001917 0.000002985 26 6 0.000168196 0.000022588 -0.000006587 27 6 0.000104354 0.000038339 -0.000120848 28 6 -0.000012085 -0.000138588 0.000418091 29 6 -0.000375339 0.000039744 -0.000242546 30 6 0.000899945 0.000256935 -0.000415550 31 6 0.035225749 0.010020044 -0.016517879 32 1 -0.000015089 -0.000004731 -0.000016837 33 1 -0.000000123 0.000005757 -0.000004213 34 1 0.000013566 -0.000003312 0.000005281 35 1 -0.000004531 0.000004547 -0.000004404 36 1 -0.000000935 -0.000006614 0.000006285 37 1 0.000004872 0.000002099 -0.000005237 38 1 -0.000006983 0.000001468 -0.000002874 39 1 0.000001523 -0.000007373 -0.000001037 40 1 -0.000001093 0.000003168 0.000000240 41 1 0.000000621 -0.000002212 -0.000000123 42 1 0.000020819 0.000020119 0.000023210 43 1 0.000002014 -0.000005652 0.000003201 44 1 0.000000359 0.000001566 0.000006253 45 1 0.000018205 0.000012277 -0.000009781 46 1 0.000012052 0.000013434 -0.000008534 47 1 -0.000009026 -0.000004413 -0.000008100 48 1 -0.000003348 0.000005661 0.000012128 ------------------------------------------------------------------- Cartesian Forces: Max 0.035999687 RMS 0.004788041 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.041056640 RMS 0.002547067 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 -- RFO/linear search Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 63 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 -1 0 0 0 -1 0 0 -1 0 -1 -1 ITU= 0 0 -1 0 -1 0 0 -1 -1 0 -1 0 0 -1 -1 0 0 -1 0 -1 ITU= -1 0 0 -1 0 0 -1 -1 -1 0 -1 0 0 -1 -1 0 -1 -1 0 0 ITU= 0 0 0 -1 0 0 0 0 0 -1 1 1 0 1 0 0 0 Use linear search instead of GDIIS. Skip linear search -- no minimum in search direction. Steepest descent instead of Quadratic search. Steepest descent step scaled to max of 0.05000. Iteration 1 RMS(Cart)= 0.00314181 RMS(Int)= 0.00000019 Iteration 2 RMS(Cart)= 0.00000035 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29789 0.00002 0.00000 0.00002 0.00002 3.29792 R2 3.24214 -0.00004 0.00000 -0.00005 -0.00005 3.24210 R3 2.55465 0.00000 0.00000 0.00000 0.00000 2.55465 R4 2.53214 -0.00000 0.00000 -0.00000 -0.00000 2.53213 R5 2.65868 -0.00000 0.00000 -0.00000 -0.00000 2.65867 R6 1.83933 0.00000 0.00000 0.00000 0.00000 1.83933 R7 2.54911 0.00000 0.00000 0.00000 0.00000 2.54911 R8 2.74122 -0.00000 0.00000 -0.00000 -0.00000 2.74122 R9 2.53553 0.00000 0.00000 0.00000 0.00000 2.53553 R10 2.44881 -0.00002 0.00000 -0.00003 -0.00003 2.44878 R11 2.60883 -0.00002 0.00000 -0.00002 -0.00002 2.60880 R12 2.49835 -0.00000 0.00000 -0.00000 -0.00000 2.49835 R13 2.49887 -0.00000 0.00000 -0.00000 -0.00000 2.49887 R14 2.56131 0.00000 0.00000 0.00000 0.00000 2.56131 R15 2.22104 -0.04106 0.00000 -0.05000 -0.05000 2.17104 R16 2.93980 0.00000 0.00000 0.00000 0.00000 2.93980 R17 2.92470 0.00000 0.00000 0.00000 0.00000 2.92470 R18 2.89472 -0.00000 0.00000 -0.00000 -0.00000 2.89471 R19 2.89269 0.00000 0.00000 0.00000 0.00000 2.89269 R20 2.84860 -0.00000 0.00000 -0.00001 -0.00001 2.84859 R21 2.06946 0.00000 0.00000 0.00000 0.00000 2.06946 R22 2.06505 0.00000 0.00000 0.00000 0.00000 2.06505 R23 2.05968 0.00000 0.00000 0.00000 0.00000 2.05968 R24 2.63334 -0.00000 0.00000 -0.00000 -0.00000 2.63334 R25 2.63704 0.00000 0.00000 0.00000 0.00000 2.63704 R26 2.06066 -0.00000 0.00000 -0.00000 -0.00000 2.06066 R27 2.06426 -0.00000 0.00000 -0.00000 -0.00000 2.06425 R28 2.06363 -0.00000 0.00000 -0.00000 -0.00000 2.06363 R29 2.61507 -0.00000 0.00000 -0.00000 -0.00000 2.61507 R30 2.63055 -0.00000 0.00000 -0.00000 -0.00000 2.63055 R31 2.04781 -0.00000 0.00000 -0.00000 -0.00000 2.04781 R32 2.58573 0.00001 0.00000 0.00002 0.00002 2.58574 R33 2.78757 -0.00008 0.00000 -0.00010 -0.00010 2.78747 R34 2.62052 0.00000 0.00000 0.00000 0.00000 2.62053 R35 2.04592 -0.00000 0.00000 -0.00000 -0.00000 2.04592 R36 2.61806 0.00000 0.00000 0.00000 0.00000 2.61806 R37 2.04693 -0.00000 0.00000 -0.00000 -0.00000 2.04693 R38 2.04314 0.00000 0.00000 0.00000 0.00000 2.04314 R39 2.04065 0.00000 0.00000 0.00001 0.00001 2.04065 R40 2.64778 0.00013 0.00000 0.00015 0.00015 2.64793 R41 2.64690 0.00012 0.00000 0.00015 0.00015 2.64705 R42 2.04175 -0.00000 0.00000 -0.00000 -0.00000 2.04175 R43 2.61880 -0.00016 0.00000 -0.00019 -0.00019 2.61861 R44 2.04953 -0.00001 0.00000 -0.00002 -0.00002 2.04952 R45 2.62082 -0.00015 0.00000 -0.00019 -0.00019 2.62063 R46 2.04767 -0.00001 0.00000 -0.00001 -0.00001 2.04767 R47 2.64560 0.00030 0.00000 0.00037 0.00037 2.64597 R48 2.04868 -0.00001 0.00000 -0.00001 -0.00001 2.04867 R49 2.64361 0.00031 0.00000 0.00038 0.00038 2.64398 R50 2.04887 -0.00001 0.00000 -0.00001 -0.00001 2.04885 R51 2.71823 -0.00088 0.00000 -0.00107 -0.00107 2.71716 A1 1.56069 0.00000 0.00000 0.00001 0.00001 1.56070 A2 1.87653 -0.00000 0.00000 -0.00000 -0.00000 1.87653 A3 2.09765 -0.00000 0.00000 -0.00000 -0.00000 2.09764 A4 1.91310 0.00000 0.00000 0.00000 0.00000 1.91310 A5 2.26414 -0.00000 0.00000 -0.00000 -0.00000 2.26414 A6 1.95080 -0.00002 0.00000 -0.00003 -0.00003 1.95077 A7 1.79291 -0.00000 0.00000 -0.00000 -0.00000 1.79291 A8 1.79178 0.00000 0.00000 0.00000 0.00000 1.79178 A9 1.87137 -0.00000 0.00000 -0.00001 -0.00001 1.87137 A10 1.90151 -0.00000 0.00000 -0.00000 -0.00000 1.90151 A11 1.92970 0.00000 0.00000 0.00000 0.00000 1.92970 A12 1.92142 0.00000 0.00000 0.00000 0.00000 1.92142 A13 1.91081 -0.00000 0.00000 -0.00000 -0.00000 1.91081 A14 1.92823 0.00000 0.00000 0.00000 0.00000 1.92823 A15 1.94037 0.00000 0.00000 0.00000 0.00000 1.94037 A16 1.94833 -0.00000 0.00000 -0.00000 -0.00000 1.94833 A17 1.85796 0.00000 0.00000 0.00000 0.00000 1.85796 A18 1.92052 -0.00000 0.00000 -0.00000 -0.00000 1.92051 A19 1.91225 0.00000 0.00000 0.00000 0.00000 1.91225 A20 1.88230 -0.00000 0.00000 -0.00000 -0.00000 1.88230 A21 1.92771 -0.00000 0.00000 -0.00000 -0.00000 1.92771 A22 1.89949 -0.00001 0.00000 -0.00001 -0.00001 1.89948 A23 1.87779 0.00000 0.00000 0.00001 0.00001 1.87780 A24 1.89361 -0.00001 0.00000 -0.00001 -0.00001 1.89360 A25 1.95294 0.00001 0.00000 0.00001 0.00001 1.95295 A26 1.91171 -0.00000 0.00000 -0.00000 -0.00000 1.91170 A27 2.13273 -0.00000 0.00000 -0.00001 -0.00001 2.13272 A28 2.11512 0.00000 0.00000 0.00000 0.00000 2.11512 A29 2.03534 0.00000 0.00000 0.00000 0.00000 2.03534 A30 1.91671 0.00000 0.00000 0.00000 0.00000 1.91671 A31 1.92917 -0.00000 0.00000 -0.00000 -0.00000 1.92917 A32 1.91895 0.00000 0.00000 0.00000 0.00000 1.91895 A33 1.90339 0.00000 0.00000 0.00000 0.00000 1.90339 A34 1.89923 -0.00000 0.00000 -0.00000 -0.00000 1.89923 A35 1.89596 -0.00000 0.00000 -0.00000 -0.00000 1.89596 A36 1.98862 0.00001 0.00000 0.00001 0.00001 1.98863 A37 2.11411 0.00000 0.00000 0.00000 0.00000 2.11411 A38 2.18045 -0.00001 0.00000 -0.00001 -0.00001 2.18045 A39 2.07464 -0.00000 0.00000 -0.00000 -0.00000 2.07464 A40 2.04850 0.00000 0.00000 0.00000 0.00000 2.04850 A41 2.16002 -0.00000 0.00000 -0.00000 -0.00000 2.16002 A42 2.12733 -0.00000 0.00000 -0.00000 -0.00000 2.12733 A43 2.06261 0.00000 0.00000 0.00000 0.00000 2.06261 A44 2.09321 0.00000 0.00000 0.00000 0.00000 2.09321 A45 2.00318 0.00003 0.00000 0.00004 0.00004 2.00322 A46 2.07569 -0.00002 0.00000 -0.00002 -0.00002 2.07566 A47 2.20430 -0.00001 0.00000 -0.00001 -0.00001 2.20428 A48 2.04234 -0.00000 0.00000 -0.00000 -0.00000 2.04234 A49 2.11489 0.00000 0.00000 0.00000 0.00000 2.11489 A50 2.12595 -0.00000 0.00000 -0.00000 -0.00000 2.12595 A51 2.06721 -0.00000 0.00000 -0.00000 -0.00000 2.06721 A52 2.12493 0.00000 0.00000 0.00000 0.00000 2.12493 A53 2.09104 0.00000 0.00000 0.00000 0.00000 2.09104 A54 1.92544 -0.00000 0.00000 -0.00000 -0.00000 1.92544 A55 2.13948 0.00000 0.00000 0.00000 0.00000 2.13948 A56 2.21825 0.00000 0.00000 0.00000 0.00000 2.21825 A57 1.92145 -0.00002 0.00000 -0.00002 -0.00002 1.92143 A58 2.10985 0.00001 0.00000 0.00001 0.00001 2.10986 A59 2.25185 0.00001 0.00000 0.00002 0.00002 2.25187 A60 2.06681 -0.00000 0.00000 -0.00000 -0.00000 2.06681 A61 2.08226 -0.00000 0.00000 -0.00000 -0.00000 2.08226 A62 2.13412 0.00000 0.00000 0.00000 0.00000 2.13412 A63 2.11854 -0.00004 0.00000 -0.00004 -0.00004 2.11850 A64 2.08481 -0.00006 0.00000 -0.00007 -0.00007 2.08475 A65 2.07983 0.00009 0.00000 0.00011 0.00011 2.07994 A66 2.00136 0.00000 0.00000 0.00000 0.00000 2.00136 A67 2.12467 -0.00000 0.00000 -0.00000 -0.00000 2.12467 A68 2.15714 0.00000 0.00000 0.00000 0.00000 2.15714 A69 2.10631 0.00001 0.00000 0.00001 0.00001 2.10632 A70 2.09971 0.00001 0.00000 0.00002 0.00002 2.09973 A71 2.07709 -0.00002 0.00000 -0.00003 -0.00003 2.07706 A72 2.10537 0.00001 0.00000 0.00001 0.00001 2.10538 A73 2.07627 0.00001 0.00000 0.00001 0.00001 2.07629 A74 2.10154 -0.00002 0.00000 -0.00003 -0.00003 2.10152 A75 2.08716 -0.00009 0.00000 -0.00011 -0.00011 2.08704 A76 2.10296 0.00005 0.00000 0.00005 0.00005 2.10301 A77 2.09305 0.00005 0.00000 0.00006 0.00006 2.09311 A78 2.08785 -0.00009 0.00000 -0.00011 -0.00011 2.08773 A79 2.10325 0.00005 0.00000 0.00005 0.00005 2.10331 A80 2.09209 0.00005 0.00000 0.00006 0.00006 2.09215 A81 2.09984 0.00007 0.00000 0.00009 0.00009 2.09993 A82 2.09104 -0.00004 0.00000 -0.00005 -0.00005 2.09100 A83 2.09230 -0.00003 0.00000 -0.00004 -0.00004 2.09226 A84 3.14141 -0.00000 0.00000 -0.00001 -0.00001 3.14140 A85 3.14172 -0.00001 0.00000 -0.00001 -0.00001 3.14171 D1 0.00655 -0.00001 0.00000 -0.00001 -0.00001 0.00654 D2 -3.13754 0.00001 0.00000 0.00001 0.00001 -3.13753 D3 -0.00641 0.00001 0.00000 0.00001 0.00001 -0.00640 D4 3.12720 -0.00000 0.00000 -0.00001 -0.00001 3.12719 D5 -2.89377 -0.00001 0.00000 -0.00001 -0.00001 -2.89377 D6 -0.81475 -0.00001 0.00000 -0.00001 -0.00001 -0.81476 D7 1.30745 -0.00000 0.00000 -0.00000 -0.00000 1.30745 D8 3.03046 -0.00001 0.00000 -0.00001 -0.00001 3.03045 D9 0.01396 0.00001 0.00000 0.00001 0.00001 0.01397 D10 -1.02254 0.00003 0.00000 0.00003 0.00003 -1.02251 D11 1.05451 0.00001 0.00000 0.00002 0.00002 1.05453 D12 3.12448 0.00001 0.00000 0.00001 0.00001 3.12450 D13 1.96564 0.00000 0.00000 0.00000 0.00000 1.96565 D14 -2.24049 -0.00001 0.00000 -0.00001 -0.00001 -2.24050 D15 -0.17052 -0.00001 0.00000 -0.00001 -0.00001 -0.17053 D16 -0.01973 -0.00001 0.00000 -0.00001 -0.00001 -0.01974 D17 3.12746 0.00001 0.00000 0.00002 0.00002 3.12748 D18 -3.02064 0.00001 0.00000 0.00001 0.00001 -3.02063 D19 0.12655 0.00003 0.00000 0.00004 0.00004 0.12659 D20 -0.00467 0.00001 0.00000 0.00001 0.00001 -0.00466 D21 3.13953 -0.00001 0.00000 -0.00001 -0.00001 3.13952 D22 -0.00048 -0.00000 0.00000 -0.00000 -0.00000 -0.00048 D23 -3.13612 0.00002 0.00000 0.00002 0.00002 -3.13609 D24 -0.00408 -0.00000 0.00000 -0.00000 -0.00000 -0.00409 D25 3.13223 -0.00000 0.00000 -0.00001 -0.00001 3.13222 D26 0.01590 0.00001 0.00000 0.00001 0.00001 0.01591 D27 -3.13161 -0.00002 0.00000 -0.00002 -0.00002 -3.13163 D28 -0.00724 -0.00000 0.00000 -0.00001 -0.00001 -0.00724 D29 3.13975 -0.00000 0.00000 -0.00000 -0.00000 3.13974 D30 -0.92652 0.00001 0.00000 0.00002 0.00002 -0.92650 D31 1.22532 0.00001 0.00000 0.00002 0.00002 1.22533 D32 -3.00807 0.00001 0.00000 0.00001 0.00001 -3.00806 D33 -2.99268 0.00002 0.00000 0.00002 0.00002 -2.99265 D34 -0.84084 0.00002 0.00000 0.00002 0.00002 -0.84082 D35 1.20896 0.00002 0.00000 0.00002 0.00002 1.20898 D36 1.16755 0.00001 0.00000 0.00002 0.00002 1.16757 D37 -2.96380 0.00001 0.00000 0.00002 0.00002 -2.96379 D38 -0.91400 0.00001 0.00000 0.00001 0.00001 -0.91399 D39 1.29054 -0.00000 0.00000 -0.00000 -0.00000 1.29054 D40 -0.79007 0.00001 0.00000 0.00001 0.00001 -0.79006 D41 -2.90118 0.00001 0.00000 0.00001 0.00001 -2.90117 D42 -2.94511 -0.00001 0.00000 -0.00001 -0.00001 -2.94512 D43 1.25746 0.00000 0.00000 0.00000 0.00000 1.25746 D44 -0.85365 0.00000 0.00000 0.00001 0.00001 -0.85364 D45 -0.83255 -0.00001 0.00000 -0.00001 -0.00001 -0.83256 D46 -2.91316 0.00000 0.00000 0.00001 0.00001 -2.91316 D47 1.25891 0.00001 0.00000 0.00001 0.00001 1.25892 D48 -3.04242 0.00001 0.00000 0.00001 0.00001 -3.04241 D49 0.10025 0.00001 0.00000 0.00001 0.00001 0.10027 D50 1.18279 0.00001 0.00000 0.00002 0.00002 1.18281 D51 -1.95772 0.00002 0.00000 0.00002 0.00002 -1.95770 D52 -0.93607 0.00001 0.00000 0.00001 0.00001 -0.93605 D53 2.20661 0.00001 0.00000 0.00002 0.00002 2.20663 D54 1.10780 -0.00001 0.00000 -0.00001 -0.00001 1.10779 D55 -0.99305 -0.00001 0.00000 -0.00001 -0.00001 -0.99306 D56 -3.08611 -0.00000 0.00000 -0.00001 -0.00001 -3.08612 D57 -1.05988 -0.00000 0.00000 -0.00001 -0.00001 -1.05988 D58 3.12246 -0.00001 0.00000 -0.00001 -0.00001 3.12245 D59 1.02939 -0.00000 0.00000 -0.00001 -0.00001 1.02939 D60 -3.12658 -0.00000 0.00000 -0.00000 -0.00000 -3.12659 D61 1.05575 -0.00000 0.00000 -0.00001 -0.00001 1.05574 D62 -1.03731 -0.00000 0.00000 -0.00000 -0.00000 -1.03732 D63 1.85870 -0.00000 0.00000 -0.00000 -0.00000 1.85870 D64 -1.28567 0.00001 0.00000 0.00002 0.00002 -1.28565 D65 -2.26142 -0.00000 0.00000 -0.00000 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0.00000 0.00001 0.00001 0.02039 D103 0.00793 -0.00000 0.00000 -0.00000 -0.00000 0.00793 D104 -3.12068 -0.00001 0.00000 -0.00001 -0.00001 -3.12068 D105 3.13605 -0.00002 0.00000 -0.00002 -0.00002 3.13602 D106 -0.00336 -0.00000 0.00000 -0.00001 -0.00001 -0.00337 D107 -0.00607 -0.00001 0.00000 -0.00001 -0.00001 -0.00608 D108 3.13771 0.00001 0.00000 0.00001 0.00001 3.13772 D109 -0.00446 0.00001 0.00000 0.00001 0.00001 -0.00445 D110 -3.13954 0.00000 0.00000 0.00000 0.00000 -3.13954 D111 3.12432 0.00001 0.00000 0.00001 0.00001 3.12433 D112 -0.01076 0.00001 0.00000 0.00001 0.00001 -0.01076 D113 0.00078 0.00001 0.00000 0.00001 0.00001 0.00079 D114 -3.13933 0.00001 0.00000 0.00001 0.00001 -3.13932 D115 3.14016 -0.00001 0.00000 -0.00001 -0.00001 3.14015 D116 0.00004 -0.00000 0.00000 -0.00000 -0.00000 0.00004 D117 -0.00095 -0.00000 0.00000 -0.00000 -0.00000 -0.00095 D118 -3.13931 -0.00001 0.00000 -0.00001 -0.00001 -3.13932 D119 3.13417 0.00000 0.00000 0.00000 0.00000 3.13417 D120 -0.00419 -0.00000 0.00000 -0.00000 -0.00000 -0.00419 D121 0.00278 -0.00000 0.00000 -0.00000 -0.00000 0.00278 D122 3.14114 0.00000 0.00000 0.00000 0.00000 3.14114 D123 -3.14028 -0.00001 0.00000 -0.00001 -0.00001 -3.14029 D124 -0.00193 0.00000 0.00000 0.00000 0.00000 -0.00193 Item Value Threshold Converged? Maximum Force 0.041057 0.000002 NO RMS Force 0.002547 0.000001 NO Maximum Displacement 0.044508 0.000006 NO RMS Displacement 0.003142 0.000004 NO Predicted change in Energy=-1.975986D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.756048 -1.548073 2.613862 2 9 0 -3.556341 -0.927036 1.739623 3 9 0 -6.937393 -0.988035 -1.494327 4 8 0 -0.783424 0.309176 -1.220076 5 7 0 -2.205143 2.003398 0.788085 6 7 0 1.569367 -1.036535 0.239619 7 7 0 -1.993703 2.744869 -0.318774 8 7 0 -3.830676 3.465736 0.770565 9 7 0 8.688038 0.769960 -1.732887 10 6 0 -1.506628 -0.178886 -0.116371 11 6 0 -0.866778 -1.537660 0.289152 12 6 0 -1.388900 0.832940 1.048823 13 6 0 -2.976018 -0.397446 -0.489981 14 6 0 -0.779293 -2.486953 -0.908501 15 6 0 0.498619 -1.348781 0.899313 16 6 0 -3.934715 -0.765859 0.451838 17 6 0 -3.419431 -0.236087 -1.803242 18 6 0 2.668526 -0.930382 1.068120 19 6 0 -5.269774 -0.970515 0.150622 20 6 0 -4.750797 -0.432312 -2.159187 21 6 0 -3.309185 2.436082 1.415901 22 6 0 2.414610 -1.169908 2.391163 23 6 0 -5.651221 -0.796238 -1.171166 24 6 0 3.973355 -0.573300 0.480129 25 6 0 -2.992425 3.610468 -0.284641 26 6 0 5.156597 -0.654144 1.226343 27 6 0 4.034225 -0.144648 -0.852039 28 6 0 6.373592 -0.306739 0.662053 29 6 0 5.246990 0.203419 -1.427544 30 6 0 6.420205 0.124263 -0.669332 31 6 0 7.680742 0.483263 -1.260607 32 1 0 -1.519167 -1.971663 1.054199 33 1 0 -0.344570 1.143120 1.134411 34 1 0 -1.720385 0.404221 1.994489 35 1 0 -0.118345 -2.065716 -1.666657 36 1 0 -1.768009 -2.644902 -1.345234 37 1 0 -0.380189 -3.452354 -0.590316 38 1 0 -1.021910 1.245736 -1.335637 39 1 0 -2.693313 0.042181 -2.557976 40 1 0 -5.980443 -1.252319 0.917225 41 1 0 -5.092276 -0.307941 -3.179592 42 1 0 -3.679894 1.979408 2.323081 43 1 0 3.093540 -1.138550 3.230319 44 1 0 -3.112442 4.369918 -1.043722 45 1 0 5.133283 -1.002180 2.253278 46 1 0 3.117622 -0.086869 -1.427052 47 1 0 7.287424 -0.372268 1.241631 48 1 0 5.291604 0.536957 -2.458207 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.443724 0.000000 3 F 8.739559 4.679066 0.000000 4 O 4.529727 4.239941 6.295181 0.000000 5 N 4.971424 3.364312 6.045847 2.987370 0.000000 6 N 2.561287 5.341805 8.681813 3.078518 4.877389 7 N 5.881397 4.490180 6.305281 2.865261 1.348934 8 N 7.040885 4.506748 5.883664 4.817910 2.186572 9 N 9.337236 12.839896 15.725824 9.496520 11.248913 10 C 3.801125 2.864570 5.660979 1.406909 2.463396 11 C 2.835128 3.116164 6.351004 2.386529 3.818278 12 C 3.566423 2.876198 6.369406 2.405999 1.450589 13 C 4.988597 2.363973 4.129164 2.416573 2.826968 14 C 3.955478 4.142208 6.364915 2.813439 5.007464 15 C 1.745184 4.162534 7.820097 2.980649 4.308109 16 C 5.223932 1.351863 3.585107 3.725806 3.282265 17 C 6.218258 3.612207 3.610666 2.754256 3.633835 18 C 2.535436 6.260982 9.941989 4.322997 5.695448 19 C 6.535416 2.337235 2.342459 4.862485 4.317694 20 C 7.372399 4.107578 2.352035 4.143886 4.593414 21 C 5.816762 3.387690 5.775630 4.225111 1.341744 22 C 1.715643 6.011302 10.128676 5.045410 5.829395 23 C 7.479625 3.588638 1.339947 4.991971 4.853048 24 C 3.981716 7.642498 11.095715 5.128002 6.701346 25 C 7.004493 5.000458 6.178377 4.080839 2.086439 26 C 4.699910 8.732309 12.400731 6.495907 7.838993 27 C 4.972778 8.058879 11.022715 4.852953 6.799546 28 C 6.075135 10.007471 13.501720 7.425943 8.885229 29 C 6.290409 9.423774 12.242680 6.034909 7.980177 30 C 6.757126 10.316965 13.429194 7.227018 8.947169 31 C 8.190801 11.715901 14.693849 8.466053 10.209734 32 H 2.790803 2.389796 6.067922 3.303918 4.042584 33 H 3.262308 3.868759 7.410628 2.536072 2.078882 34 H 3.213689 2.282090 6.428638 3.349679 2.061011 35 H 4.399473 4.971835 6.905831 2.506368 5.190199 36 H 4.821654 3.957971 5.430467 3.116352 5.133111 37 H 3.896676 4.679080 7.063075 3.835141 5.915714 38 H 5.154129 4.538887 6.325176 0.973331 2.546426 39 H 6.416768 4.489271 4.494988 2.347113 3.909067 40 H 6.953154 2.580391 2.607908 5.832266 4.986908 41 H 8.324958 5.190477 2.589808 4.773546 5.424047 42 H 5.674967 2.967002 5.830062 4.871670 2.128774 43 H 2.451856 6.818198 11.088938 6.077234 6.626642 44 H 7.960261 6.000147 6.598557 4.684554 3.127159 45 H 4.425857 8.705116 12.639065 6.985074 8.064290 46 H 4.903176 7.434748 10.095541 3.926557 6.132525 47 H 6.776755 10.869360 14.498622 8.465397 9.795831 48 H 7.116495 9.902079 12.361352 6.204097 8.300004 6 7 8 9 10 6 N 0.000000 7 N 5.225542 0.000000 8 N 7.050731 2.254057 0.000000 9 N 7.604583 10.954432 13.048090 0.000000 10 C 3.213104 2.970951 4.412609 10.365551 0.000000 11 C 2.487645 4.469853 5.835274 10.035350 1.555675 12 C 3.591809 2.427258 3.601570 10.454021 1.547684 13 C 4.647717 3.296725 4.152540 11.788039 1.531816 14 C 2.989664 5.403196 6.896717 10.045768 2.546303 15 C 1.295837 4.945036 6.476028 8.859126 2.534026 16 C 5.514818 4.084921 4.244857 12.902157 2.561836 17 C 5.449963 3.622491 4.527372 12.149398 2.551004 18 C 1.380520 6.096501 7.852007 6.853562 4.404507 19 C 6.840038 4.975646 4.704854 14.191454 3.854767 20 C 6.787034 4.591641 4.962344 13.499240 3.842129 21 C 6.102702 2.198848 1.322345 12.514958 3.526347 22 C 2.315463 6.488641 7.944755 7.754146 4.758777 23 C 7.361042 5.161729 5.024851 14.435471 4.321037 24 C 2.459999 6.874174 8.792102 5.378663 5.526445 25 C 6.532950 1.322071 1.355386 12.107812 4.073709 26 C 3.740063 8.066441 9.897081 4.822467 6.813760 27 C 2.839491 6.705938 8.804793 4.823938 5.589583 28 C 4.877667 8.960243 10.879817 3.500240 7.919606 29 C 4.223960 7.753450 9.893352 3.500716 6.890334 30 C 5.069939 8.819542 10.877468 2.586723 7.951878 31 C 6.473745 9.979820 12.063728 1.148864 9.281998 32 H 3.328220 4.935171 5.915135 10.930297 2.141130 33 H 3.035573 2.719740 4.204743 9.484126 2.159290 34 H 3.997225 3.302199 3.914612 11.061752 2.200325 35 H 2.746174 5.336243 7.093547 9.251910 2.809065 36 H 4.029476 5.491283 6.787569 11.006383 2.767609 37 H 3.213368 6.409581 7.849702 10.068075 3.494150 38 H 3.795380 2.055674 4.153752 9.729710 1.936778 39 H 5.211583 3.578827 4.908514 11.434403 2.723698 40 H 7.583227 5.779212 5.186815 15.042507 4.715463 41 H 7.523253 5.206254 5.606783 13.897908 4.717716 42 H 6.402457 3.226230 2.154579 13.072083 3.915640 43 H 3.358244 7.318268 8.671482 7.718434 5.769128 44 H 7.266088 2.101883 2.150591 12.356616 4.912253 45 H 4.093593 8.452796 10.124883 5.627280 7.097991 46 H 2.465107 5.947492 8.107364 5.644221 4.807290 47 H 5.843069 9.914168 11.771334 3.480541 8.900389 48 H 4.858929 7.907449 10.110326 3.480825 7.225828 11 12 13 14 15 11 C 0.000000 12 C 2.543513 0.000000 13 C 2.521117 2.529963 0.000000 14 C 1.530745 3.901849 3.060523 0.000000 15 C 1.507409 2.888769 3.861124 2.489314 0.000000 16 C 3.167709 3.064918 1.393503 3.843094 4.493827 17 C 3.547991 3.660621 1.395459 3.582916 4.888047 18 C 3.670688 4.424069 5.879845 4.268185 2.216315 19 C 4.441534 4.372688 2.449509 4.856516 5.829064 20 C 4.722475 4.816072 2.436659 4.643125 6.144161 21 C 4.798494 2.528301 3.431074 6.003288 5.393647 22 C 3.914231 4.503328 6.160890 4.777385 2.434879 23 C 5.056988 5.074441 2.789222 5.163641 6.512505 24 C 4.938962 5.572674 7.018962 5.308298 3.584812 25 C 5.599182 3.473338 4.013204 6.516571 6.179263 26 C 6.159544 6.714646 8.315714 6.568984 4.720829 27 C 5.221363 5.829172 7.024137 5.353461 4.125249 28 C 7.353718 7.855236 9.420754 7.640925 5.971385 29 C 6.584570 7.110818 8.298068 6.619940 5.510954 30 C 7.535304 8.027229 9.412405 7.662143 6.300451 31 C 8.918855 9.365583 10.720823 8.973202 7.720397 32 H 1.095111 2.807632 2.642927 2.159890 2.117412 33 H 2.858977 1.092778 3.454926 4.188067 2.641176 34 H 2.721713 1.089938 2.896873 4.203794 3.032558 35 H 2.159672 4.170174 3.511978 1.090456 2.734748 36 H 2.170120 4.239176 2.691060 1.092356 3.443185 37 H 2.162472 4.697661 4.010095 1.092027 2.723291 38 H 3.226654 2.447597 2.689557 3.764874 3.746802 39 H 3.733399 3.916094 2.133026 3.575019 4.906736 40 H 5.159987 5.044590 3.426019 5.648854 6.479805 41 H 5.603501 5.735512 3.423531 5.339266 6.998494 42 H 4.941686 2.861254 3.749425 6.229364 5.528465 43 H 4.949128 5.360780 7.157472 5.826393 3.494481 44 H 6.459028 4.456406 4.801354 7.244208 7.036950 45 H 6.336029 6.881660 8.582071 6.867311 4.840812 46 H 4.574449 5.223480 6.173087 4.606001 3.723381 47 H 8.291945 8.761752 10.408523 8.612020 6.867214 48 H 7.055330 7.550894 8.549889 6.957113 6.148305 16 17 18 19 20 16 C 0.000000 17 C 2.373091 0.000000 18 C 6.633978 6.766830 0.000000 19 C 1.383835 2.789398 7.991247 0.000000 20 C 2.755848 1.392027 8.106167 2.427801 0.000000 21 C 3.401931 4.185155 6.869284 4.129134 4.804913 22 C 6.651178 7.245763 1.368317 8.006844 8.520141 23 C 2.362511 2.386247 8.616878 1.386722 1.385420 24 C 7.910465 7.744726 1.475066 9.257526 9.115739 25 C 4.536799 4.157459 7.382117 5.134313 4.790602 26 C 9.124927 9.105021 2.508354 10.486491 10.472225 27 C 8.098766 7.514661 2.483852 9.394242 8.886395 28 C 10.320667 10.098810 3.779064 11.673480 11.477247 29 C 9.422064 8.685688 3.763285 10.699115 10.044661 30 C 10.453407 9.911309 4.266862 11.769727 11.283649 31 C 11.807269 11.136685 5.704705 13.108047 12.497555 32 H 2.766165 3.845542 4.315233 3.985699 4.810289 33 H 4.123015 4.470658 3.658217 5.449122 5.722292 34 H 2.941448 4.209454 4.679943 4.229410 5.209243 35 H 4.554375 3.776687 4.066281 5.571283 4.936619 36 H 3.384507 2.956240 5.333545 4.159750 3.801986 37 H 4.575805 4.588306 4.290153 5.533223 5.539334 38 H 3.965604 2.857019 4.912520 5.016481 4.171173 39 H 3.354548 1.083654 6.545515 3.873011 2.148818 40 H 2.153655 3.872009 8.656274 1.082656 3.413027 41 H 3.838870 2.167467 8.869077 3.400123 1.083191 42 H 3.332112 4.690714 7.095367 3.993662 5.201342 43 H 7.566718 8.280698 2.213386 8.913910 9.543541 44 H 5.411935 4.678290 8.122355 5.882241 5.195179 45 H 9.248222 9.496903 2.735833 10.613471 10.839264 46 H 7.329850 6.549568 2.671906 8.580110 7.909954 47 H 11.256779 11.132229 4.655729 12.618693 12.509514 48 H 9.761693 8.769761 4.633422 10.982767 10.093499 21 22 23 24 25 21 C 0.000000 22 C 6.834920 0.000000 23 C 4.756674 8.825386 0.000000 24 C 7.935202 2.537258 9.767750 0.000000 25 C 2.090780 7.697269 5.222469 8.161549 0.000000 26 C 9.014150 3.023460 11.071457 1.401226 9.320759 27 C 8.107366 3.767316 9.712583 1.400756 7.987281 28 C 10.091953 4.405498 12.173595 2.421835 10.196225 29 C 9.288600 4.948831 10.946965 2.421705 8.989003 30 C 10.215367 5.204451 12.116868 2.791940 10.044861 31 C 11.478488 6.618198 13.393519 4.229799 11.164606 32 H 4.771080 4.231417 4.838154 5.696734 5.926480 33 H 3.246526 3.813476 6.102241 4.692404 3.887500 34 H 2.643390 4.442231 5.187865 5.972228 4.134312 35 H 6.320586 4.866646 5.698227 4.855719 6.510712 36 H 5.984605 5.799187 4.304322 6.370773 6.461711 37 H 6.875871 4.680778 5.930945 5.328053 7.536622 38 H 3.770877 5.615518 5.062334 5.617701 3.252612 39 H 4.679931 7.214847 3.372745 7.352099 4.241484 40 H 4.581332 8.523860 2.162817 9.986501 5.832617 41 H 5.641599 9.387739 2.141175 9.780063 5.305096 42 H 1.081181 6.860452 4.878535 8.275567 3.151695 43 H 7.554137 1.079866 9.795973 2.942300 8.482163 44 H 3.134991 8.546134 5.757674 8.773029 1.080450 45 H 9.154130 2.727330 11.317011 2.161812 9.682184 46 H 7.466693 4.030629 8.801209 2.146214 7.232432 47 H 10.963818 5.069711 13.168518 3.406369 11.129555 48 H 9.622315 5.891254 11.098617 3.406503 9.099231 26 27 28 29 30 26 C 0.000000 27 C 2.416397 0.000000 28 C 1.385708 2.791305 0.000000 29 C 2.790466 1.386779 2.428149 0.000000 30 C 2.407532 2.408027 1.400187 1.399137 0.000000 31 C 3.721548 3.722672 2.455477 2.455469 1.437859 32 H 6.806712 6.149138 8.075976 7.528009 8.390298 33 H 5.788043 4.977768 6.889042 6.221912 7.074867 34 H 7.000219 6.443564 8.233669 7.764982 8.569920 35 H 6.179564 4.647359 7.117734 5.830350 6.967303 36 H 7.650248 6.337226 8.705278 7.571653 8.670177 37 H 6.464227 5.522360 7.554923 6.762453 7.683996 38 H 6.953218 5.266074 7.816290 6.355626 7.555577 39 H 8.742255 6.942975 9.628037 8.021988 9.307520 40 H 11.157376 10.229898 12.392796 11.561677 12.577290 41 H 11.161161 9.420042 12.092326 10.499123 11.790904 42 H 9.285580 8.608172 10.443086 9.844317 10.696172 43 H 2.916638 4.305621 4.248133 5.304141 5.279080 44 H 9.938380 8.455348 10.712872 9.348109 10.442084 45 H 1.084559 3.403863 2.134010 3.874900 3.386251 46 H 3.394073 1.083578 3.874796 2.149065 3.394963 47 H 2.149444 3.875379 1.084110 3.408706 2.156477 48 H 3.874642 2.150666 3.408598 1.084206 2.155024 31 32 33 34 35 31 C 0.000000 32 H 9.799149 0.000000 33 H 8.401021 3.329863 0.000000 34 H 9.949024 2.563096 1.782855 0.000000 35 H 8.215104 3.061732 4.265418 4.697990 0.000000 36 H 9.953465 2.504486 4.745938 4.522518 1.777683 37 H 8.995386 2.488805 4.908598 4.832237 1.774777 38 H 8.736312 4.038593 2.563290 3.505103 3.448437 39 H 10.464164 4.299069 4.512470 4.669325 3.445017 40 H 13.942136 4.520973 6.127672 4.696032 6.457728 41 H 12.940575 5.784467 6.576999 6.216746 5.488053 42 H 12.006053 4.678649 3.638228 2.535520 6.705644 43 H 6.621262 5.167847 4.628115 5.203969 5.929268 44 H 11.473707 6.866982 4.776778 5.186067 7.125311 45 H 4.587317 6.828820 5.988409 7.001264 6.639021 46 H 4.601611 5.586490 4.478921 5.945958 3.800622 47 H 2.673542 8.952611 7.781723 9.072505 8.134576 48 H 2.673033 8.063298 6.711243 8.307352 6.055412 36 37 38 39 40 36 H 0.000000 37 H 1.774239 0.000000 38 H 3.961542 4.799933 0.000000 39 H 3.089878 4.629687 2.395045 0.000000 40 H 4.980222 6.202877 5.991887 4.955601 0.000000 41 H 4.458363 6.228599 4.730957 2.502801 4.297046 42 H 6.204521 6.991421 4.581415 5.343305 4.208683 43 H 6.843935 5.658421 6.593156 8.269592 9.364855 44 H 7.148854 8.298115 3.770418 4.604122 6.609106 45 H 7.954600 6.669914 7.471267 9.246321 11.196540 46 H 5.515398 4.925575 4.349703 5.921368 9.467243 47 H 9.688013 8.463761 8.849027 10.687558 13.300978 48 H 7.823111 7.181424 6.451588 8.000853 11.901852 41 42 43 44 45 41 H 0.000000 42 H 6.124230 0.000000 43 H 10.429978 7.511601 0.000000 44 H 5.510358 4.167961 9.334070 0.000000 45 H 11.600004 9.304129 2.265779 10.378903 0.000000 46 H 8.397778 8.033630 4.774696 7.669653 4.294824 47 H 13.145657 11.268627 4.704331 11.656259 2.461817 48 H 10.443141 10.267870 6.324408 9.344536 4.959042 46 47 48 46 H 0.000000 47 H 4.958888 0.000000 48 H 2.485687 4.301022 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2893686 0.0617447 0.0598673 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3108.0749908282 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : TetraHydroFuran, Eps= 7.425700 Eps(inf)= 1.974025 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-44069.chk" B after Tr= -0.000430 -0.000136 0.000228 Rot= 1.000000 0.000004 0.000012 0.000010 Ang= 0.00 deg. ExpMin= 1.17D-01 ExpMax= 2.19D+04 ExpMxC= 3.30D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 1009 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 1009 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= 41203308. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 1502. Iteration 1 A*A^-1 deviation from orthogonality is 2.40D-15 for 2336 2251. Iteration 1 A^-1*A deviation from unit magnitude is 3.22D-15 for 1897. Iteration 1 A^-1*A deviation from orthogonality is 2.01D-15 for 3173 2919. Error on total polarization charges = 0.00945 SCF Done: E(RM062X) = -1794.87981372 A.U. after 10 cycles NFock= 10 Conv=0.79D-08 -V/T= 2.0070 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000024665 0.000011197 -0.000002205 2 9 -0.000000228 -0.000000288 -0.000000665 3 9 -0.000002520 0.000003534 0.000000429 4 8 0.000000081 0.000002662 -0.000001344 5 7 0.000072688 0.000066069 0.000057499 6 7 -0.000005471 0.000014866 0.000007138 7 7 -0.000016826 -0.000011988 -0.000006733 8 7 0.000002330 0.000003822 0.000007269 9 7 0.020421609 0.005819196 -0.009575033 10 6 0.000004813 0.000004032 -0.000007009 11 6 0.000005522 0.000017490 -0.000007783 12 6 -0.000038505 -0.000043932 -0.000007463 13 6 -0.000005481 0.000023846 0.000013381 14 6 0.000013612 0.000010320 -0.000007800 15 6 -0.000011000 -0.000052347 0.000024862 16 6 0.000000499 0.000000178 0.000001464 17 6 0.000000123 -0.000002581 -0.000000651 18 6 0.000004015 -0.000049924 0.000019037 19 6 0.000000806 -0.000003879 -0.000000217 20 6 -0.000003010 0.000011258 0.000002691 21 6 -0.000046500 -0.000053993 -0.000044857 22 6 0.000003146 0.000020804 -0.000014880 23 6 0.000003438 -0.000008611 -0.000001250 24 6 0.000054165 0.000015002 -0.000034317 25 6 -0.000002025 -0.000001062 0.000003895 26 6 -0.000093996 -0.000018387 -0.000000409 27 6 -0.000057349 -0.000036218 0.000061977 28 6 0.000007583 0.000075340 -0.000240222 29 6 0.000210093 -0.000002074 0.000142255 30 6 -0.000511035 -0.000142176 0.000234883 31 6 -0.019984042 -0.005688657 0.009367974 32 1 -0.000016612 -0.000004793 -0.000017456 33 1 -0.000000743 0.000003196 -0.000003648 34 1 0.000014556 -0.000003731 0.000004220 35 1 -0.000004123 0.000004238 -0.000003794 36 1 -0.000002350 -0.000008210 0.000003371 37 1 0.000005393 0.000002270 -0.000004474 38 1 -0.000006232 -0.000001523 -0.000002587 39 1 0.000002093 -0.000006850 -0.000000431 40 1 -0.000001189 0.000003031 0.000000208 41 1 0.000000246 -0.000002140 -0.000000273 42 1 0.000020669 0.000019451 0.000022513 43 1 0.000000406 -0.000004111 -0.000004852 44 1 0.000000175 0.000001658 0.000006240 45 1 -0.000011622 0.000002120 0.000006619 46 1 -0.000008833 0.000006130 0.000007309 47 1 0.000006403 -0.000004656 -0.000000199 48 1 -0.000000105 0.000010423 -0.000004681 ------------------------------------------------------------------- Cartesian Forces: Max 0.020421609 RMS 0.002716451 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.023292877 RMS 0.001445051 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 -- RFO/linear search Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 63 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 -1 0 0 0 -1 0 0 -1 0 -1 ITU= -1 0 0 -1 0 -1 0 0 -1 -1 0 -1 0 0 -1 -1 0 0 -1 0 ITU= -1 -1 0 0 -1 0 0 -1 -1 -1 0 -1 0 0 -1 -1 0 -1 -1 0 ITU= 0 0 0 0 -1 0 0 0 0 0 -1 1 1 0 1 0 0 0 Use linear search instead of GDIIS. Skip linear search -- no minimum in search direction. Steepest descent instead of Quadratic search. Steepest descent step scaled to max of 0.05000. Iteration 1 RMS(Cart)= 0.00313468 RMS(Int)= 0.00000016 Iteration 2 RMS(Cart)= 0.00000034 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29792 -0.00001 0.00000 -0.00002 -0.00002 3.29789 R2 3.24210 0.00002 0.00000 0.00005 0.00005 3.24214 R3 2.55465 -0.00000 0.00000 -0.00000 -0.00000 2.55465 R4 2.53213 0.00000 0.00000 0.00000 0.00000 2.53214 R5 2.65867 0.00000 0.00000 0.00000 0.00000 2.65868 R6 1.83933 -0.00000 0.00000 -0.00000 -0.00000 1.83933 R7 2.54911 -0.00000 0.00000 -0.00000 -0.00000 2.54911 R8 2.74122 0.00000 0.00000 0.00001 0.00001 2.74122 R9 2.53553 -0.00000 0.00000 -0.00000 -0.00000 2.53553 R10 2.44878 0.00001 0.00000 0.00003 0.00003 2.44881 R11 2.60880 0.00001 0.00000 0.00002 0.00002 2.60883 R12 2.49835 0.00000 0.00000 0.00000 0.00000 2.49835 R13 2.49887 0.00000 0.00000 0.00000 0.00000 2.49887 R14 2.56131 -0.00000 0.00000 -0.00000 -0.00000 2.56131 R15 2.17104 0.02329 0.00000 0.05000 0.05000 2.22104 R16 2.93980 0.00000 0.00000 0.00000 0.00000 2.93980 R17 2.92470 -0.00000 0.00000 -0.00000 -0.00000 2.92470 R18 2.89471 -0.00000 0.00000 -0.00000 -0.00000 2.89471 R19 2.89269 -0.00000 0.00000 -0.00000 -0.00000 2.89269 R20 2.84859 0.00000 0.00000 0.00001 0.00001 2.84859 R21 2.06946 0.00000 0.00000 0.00000 0.00000 2.06946 R22 2.06505 0.00000 0.00000 0.00000 0.00000 2.06505 R23 2.05968 -0.00000 0.00000 -0.00000 -0.00000 2.05968 R24 2.63334 0.00000 0.00000 0.00000 0.00000 2.63334 R25 2.63704 -0.00000 0.00000 -0.00000 -0.00000 2.63703 R26 2.06066 -0.00000 0.00000 -0.00000 -0.00000 2.06066 R27 2.06425 0.00000 0.00000 0.00000 0.00000 2.06426 R28 2.06363 0.00000 0.00000 0.00000 0.00000 2.06363 R29 2.61507 0.00000 0.00000 0.00000 0.00000 2.61507 R30 2.63055 0.00000 0.00000 0.00000 0.00000 2.63055 R31 2.04781 0.00000 0.00000 0.00000 0.00000 2.04781 R32 2.58574 -0.00001 0.00000 -0.00002 -0.00002 2.58573 R33 2.78747 0.00004 0.00000 0.00009 0.00009 2.78757 R34 2.62053 -0.00000 0.00000 -0.00000 -0.00000 2.62053 R35 2.04592 0.00000 0.00000 0.00000 0.00000 2.04592 R36 2.61806 -0.00000 0.00000 -0.00000 -0.00000 2.61806 R37 2.04693 0.00000 0.00000 0.00000 0.00000 2.04693 R38 2.04314 -0.00000 0.00000 -0.00000 -0.00000 2.04314 R39 2.04065 -0.00000 0.00000 -0.00001 -0.00001 2.04065 R40 2.64793 -0.00007 0.00000 -0.00015 -0.00015 2.64778 R41 2.64705 -0.00007 0.00000 -0.00015 -0.00015 2.64690 R42 2.04175 0.00000 0.00000 0.00000 0.00000 2.04175 R43 2.61861 0.00009 0.00000 0.00019 0.00019 2.61880 R44 2.04952 0.00001 0.00000 0.00002 0.00002 2.04953 R45 2.62063 0.00009 0.00000 0.00019 0.00019 2.62082 R46 2.04767 0.00000 0.00000 0.00001 0.00001 2.04767 R47 2.64597 -0.00017 0.00000 -0.00037 -0.00037 2.64560 R48 2.04867 0.00001 0.00000 0.00001 0.00001 2.04868 R49 2.64398 -0.00018 0.00000 -0.00038 -0.00038 2.64361 R50 2.04885 0.00001 0.00000 0.00001 0.00001 2.04887 R51 2.71716 0.00050 0.00000 0.00107 0.00107 2.71823 A1 1.56070 -0.00000 0.00000 -0.00001 -0.00001 1.56069 A2 1.87653 -0.00000 0.00000 -0.00000 -0.00000 1.87652 A3 2.09764 0.00000 0.00000 0.00000 0.00000 2.09765 A4 1.91310 -0.00000 0.00000 -0.00000 -0.00000 1.91310 A5 2.26414 -0.00000 0.00000 -0.00001 -0.00001 2.26413 A6 1.95077 0.00001 0.00000 0.00003 0.00003 1.95080 A7 1.79291 0.00000 0.00000 0.00000 0.00000 1.79291 A8 1.79178 -0.00000 0.00000 -0.00000 -0.00000 1.79178 A9 1.87137 -0.00000 0.00000 -0.00000 -0.00000 1.87137 A10 1.90151 -0.00000 0.00000 -0.00000 -0.00000 1.90151 A11 1.92970 -0.00000 0.00000 -0.00000 -0.00000 1.92970 A12 1.92142 -0.00000 0.00000 -0.00001 -0.00001 1.92141 A13 1.91081 0.00000 0.00000 0.00000 0.00000 1.91081 A14 1.92823 0.00000 0.00000 0.00001 0.00001 1.92824 A15 1.94037 -0.00000 0.00000 -0.00000 -0.00000 1.94036 A16 1.94833 0.00000 0.00000 0.00000 0.00000 1.94833 A17 1.85796 0.00000 0.00000 0.00000 0.00000 1.85796 A18 1.92051 0.00000 0.00000 0.00000 0.00000 1.92052 A19 1.91225 0.00000 0.00000 0.00000 0.00000 1.91225 A20 1.88230 -0.00000 0.00000 -0.00000 -0.00000 1.88229 A21 1.92771 0.00000 0.00000 0.00001 0.00001 1.92772 A22 1.89948 -0.00000 0.00000 -0.00001 -0.00001 1.89947 A23 1.87780 0.00000 0.00000 0.00001 0.00001 1.87781 A24 1.89360 -0.00001 0.00000 -0.00002 -0.00002 1.89358 A25 1.95295 0.00001 0.00000 0.00002 0.00002 1.95297 A26 1.91170 -0.00000 0.00000 -0.00000 -0.00000 1.91170 A27 2.13272 0.00000 0.00000 0.00000 0.00000 2.13272 A28 2.11512 -0.00000 0.00000 -0.00000 -0.00000 2.11512 A29 2.03534 -0.00000 0.00000 -0.00000 -0.00000 2.03534 A30 1.91671 0.00000 0.00000 0.00000 0.00000 1.91671 A31 1.92917 0.00000 0.00000 0.00000 0.00000 1.92917 A32 1.91895 -0.00000 0.00000 -0.00000 -0.00000 1.91894 A33 1.90339 0.00000 0.00000 0.00000 0.00000 1.90339 A34 1.89923 0.00000 0.00000 0.00000 0.00000 1.89923 A35 1.89596 -0.00000 0.00000 -0.00000 -0.00000 1.89595 A36 1.98863 -0.00000 0.00000 -0.00001 -0.00001 1.98862 A37 2.11411 -0.00000 0.00000 -0.00000 -0.00000 2.11411 A38 2.18045 0.00000 0.00000 0.00001 0.00001 2.18045 A39 2.07464 0.00000 0.00000 0.00000 0.00000 2.07464 A40 2.04850 0.00000 0.00000 0.00000 0.00000 2.04850 A41 2.16002 -0.00000 0.00000 -0.00000 -0.00000 2.16002 A42 2.12733 0.00000 0.00000 0.00000 0.00000 2.12733 A43 2.06261 -0.00000 0.00000 -0.00000 -0.00000 2.06261 A44 2.09321 0.00000 0.00000 0.00000 0.00000 2.09321 A45 2.00322 -0.00002 0.00000 -0.00004 -0.00004 2.00318 A46 2.07566 0.00001 0.00000 0.00003 0.00003 2.07569 A47 2.20428 0.00001 0.00000 0.00001 0.00001 2.20429 A48 2.04234 0.00000 0.00000 0.00000 0.00000 2.04234 A49 2.11489 0.00000 0.00000 0.00000 0.00000 2.11489 A50 2.12595 -0.00000 0.00000 -0.00000 -0.00000 2.12595 A51 2.06721 -0.00000 0.00000 -0.00000 -0.00000 2.06721 A52 2.12493 0.00000 0.00000 0.00000 0.00000 2.12493 A53 2.09104 -0.00000 0.00000 -0.00000 -0.00000 2.09104 A54 1.92544 0.00000 0.00000 0.00000 0.00000 1.92544 A55 2.13948 -0.00000 0.00000 -0.00000 -0.00000 2.13948 A56 2.21825 -0.00000 0.00000 -0.00000 -0.00000 2.21825 A57 1.92143 0.00001 0.00000 0.00002 0.00002 1.92145 A58 2.10986 -0.00000 0.00000 -0.00001 -0.00001 2.10985 A59 2.25187 -0.00001 0.00000 -0.00002 -0.00002 2.25185 A60 2.06681 -0.00000 0.00000 -0.00000 -0.00000 2.06681 A61 2.08226 -0.00000 0.00000 -0.00000 -0.00000 2.08226 A62 2.13412 0.00000 0.00000 0.00000 0.00000 2.13412 A63 2.11850 0.00002 0.00000 0.00004 0.00004 2.11854 A64 2.08475 0.00003 0.00000 0.00007 0.00007 2.08481 A65 2.07994 -0.00005 0.00000 -0.00011 -0.00011 2.07983 A66 2.00136 -0.00000 0.00000 -0.00000 -0.00000 2.00136 A67 2.12467 0.00000 0.00000 0.00000 0.00000 2.12467 A68 2.15714 0.00000 0.00000 0.00000 0.00000 2.15714 A69 2.10632 -0.00001 0.00000 -0.00001 -0.00001 2.10631 A70 2.09973 -0.00001 0.00000 -0.00002 -0.00002 2.09971 A71 2.07706 0.00001 0.00000 0.00003 0.00003 2.07710 A72 2.10538 -0.00001 0.00000 -0.00001 -0.00001 2.10537 A73 2.07629 -0.00001 0.00000 -0.00001 -0.00001 2.07627 A74 2.10152 0.00001 0.00000 0.00003 0.00003 2.10154 A75 2.08704 0.00005 0.00000 0.00011 0.00011 2.08716 A76 2.10301 -0.00003 0.00000 -0.00005 -0.00005 2.10296 A77 2.09311 -0.00003 0.00000 -0.00006 -0.00006 2.09305 A78 2.08773 0.00005 0.00000 0.00011 0.00011 2.08785 A79 2.10331 -0.00003 0.00000 -0.00005 -0.00005 2.10325 A80 2.09215 -0.00003 0.00000 -0.00006 -0.00006 2.09209 A81 2.09993 -0.00004 0.00000 -0.00009 -0.00009 2.09984 A82 2.09100 0.00002 0.00000 0.00004 0.00004 2.09104 A83 2.09226 0.00002 0.00000 0.00004 0.00004 2.09230 A84 3.14140 0.00000 0.00000 0.00000 0.00000 3.14140 A85 3.14171 -0.00001 0.00000 -0.00002 -0.00002 3.14169 D1 0.00654 -0.00001 0.00000 -0.00002 -0.00002 0.00652 D2 -3.13753 0.00001 0.00000 0.00002 0.00002 -3.13752 D3 -0.00640 0.00001 0.00000 0.00001 0.00001 -0.00638 D4 3.12719 -0.00000 0.00000 -0.00001 -0.00001 3.12718 D5 -2.89377 -0.00000 0.00000 -0.00001 -0.00001 -2.89378 D6 -0.81476 -0.00001 0.00000 -0.00002 -0.00002 -0.81477 D7 1.30745 -0.00000 0.00000 -0.00001 -0.00001 1.30744 D8 3.03045 -0.00001 0.00000 -0.00002 -0.00002 3.03043 D9 0.01397 0.00001 0.00000 0.00002 0.00002 0.01399 D10 -1.02251 0.00002 0.00000 0.00005 0.00005 -1.02246 D11 1.05453 0.00001 0.00000 0.00003 0.00003 1.05455 D12 3.12450 0.00001 0.00000 0.00002 0.00002 3.12452 D13 1.96565 0.00000 0.00000 0.00001 0.00001 1.96565 D14 -2.24050 -0.00001 0.00000 -0.00002 -0.00002 -2.24052 D15 -0.17053 -0.00001 0.00000 -0.00002 -0.00002 -0.17055 D16 -0.01974 -0.00001 0.00000 -0.00002 -0.00002 -0.01977 D17 3.12748 0.00001 0.00000 0.00003 0.00003 3.12750 D18 -3.02063 0.00001 0.00000 0.00002 0.00002 -3.02061 D19 0.12659 0.00003 0.00000 0.00007 0.00007 0.12666 D20 -0.00466 0.00001 0.00000 0.00001 0.00001 -0.00465 D21 3.13952 -0.00001 0.00000 -0.00002 -0.00002 3.13950 D22 -0.00048 -0.00000 0.00000 -0.00000 -0.00000 -0.00048 D23 -3.13609 0.00002 0.00000 0.00004 0.00004 -3.13605 D24 -0.00409 -0.00000 0.00000 -0.00000 -0.00000 -0.00409 D25 3.13222 -0.00000 0.00000 -0.00001 -0.00001 3.13221 D26 0.01591 0.00001 0.00000 0.00002 0.00002 0.01593 D27 -3.13163 -0.00002 0.00000 -0.00003 -0.00003 -3.13166 D28 -0.00724 -0.00000 0.00000 -0.00001 -0.00001 -0.00725 D29 3.13974 -0.00000 0.00000 -0.00000 -0.00000 3.13974 D30 -0.92650 0.00001 0.00000 0.00003 0.00003 -0.92647 D31 1.22533 0.00002 0.00000 0.00003 0.00003 1.22536 D32 -3.00806 0.00001 0.00000 0.00003 0.00003 -3.00803 D33 -2.99265 0.00002 0.00000 0.00004 0.00004 -2.99262 D34 -0.84082 0.00002 0.00000 0.00004 0.00004 -0.84078 D35 1.20898 0.00002 0.00000 0.00004 0.00004 1.20901 D36 1.16757 0.00001 0.00000 0.00003 0.00003 1.16759 D37 -2.96379 0.00001 0.00000 0.00003 0.00003 -2.96376 D38 -0.91399 0.00001 0.00000 0.00003 0.00003 -0.91396 D39 1.29054 -0.00000 0.00000 -0.00000 -0.00000 1.29054 D40 -0.79006 0.00001 0.00000 0.00001 0.00001 -0.79005 D41 -2.90117 0.00001 0.00000 0.00002 0.00002 -2.90115 D42 -2.94512 -0.00001 0.00000 -0.00001 -0.00001 -2.94513 D43 1.25746 0.00000 0.00000 0.00001 0.00001 1.25747 D44 -0.85364 0.00001 0.00000 0.00001 0.00001 -0.85363 D45 -0.83256 -0.00000 0.00000 -0.00001 -0.00001 -0.83256 D46 -2.91316 0.00000 0.00000 0.00001 0.00001 -2.91315 D47 1.25892 0.00001 0.00000 0.00002 0.00002 1.25894 D48 -3.04241 0.00001 0.00000 0.00002 0.00002 -3.04239 D49 0.10027 0.00001 0.00000 0.00003 0.00003 0.10030 D50 1.18281 0.00001 0.00000 0.00002 0.00002 1.18283 D51 -1.95770 0.00001 0.00000 0.00003 0.00003 -1.95766 D52 -0.93605 0.00001 0.00000 0.00002 0.00002 -0.93603 D53 2.20663 0.00001 0.00000 0.00003 0.00003 2.20666 D54 1.10779 -0.00000 0.00000 -0.00001 -0.00001 1.10779 D55 -0.99306 -0.00001 0.00000 -0.00001 -0.00001 -0.99308 D56 -3.08612 -0.00000 0.00000 -0.00001 -0.00001 -3.08613 D57 -1.05988 -0.00000 0.00000 -0.00001 -0.00001 -1.05989 D58 3.12245 -0.00001 0.00000 -0.00002 -0.00002 3.12243 D59 1.02939 -0.00001 0.00000 -0.00001 -0.00001 1.02938 D60 -3.12659 -0.00000 0.00000 -0.00001 -0.00001 -3.12659 D61 1.05574 -0.00001 0.00000 -0.00001 -0.00001 1.05573 D62 -1.03732 -0.00000 0.00000 -0.00001 -0.00001 -1.03732 D63 1.85870 -0.00000 0.00000 -0.00001 -0.00001 1.85869 D64 -1.28565 0.00001 0.00000 0.00003 0.00003 -1.28563 D65 -2.26142 -0.00000 0.00000 -0.00001 -0.00001 -2.26143 D66 0.87741 0.00001 0.00000 0.00003 0.00003 0.87744 D67 -0.17637 -0.00000 0.00000 -0.00001 -0.00001 -0.17638 D68 2.96246 0.00001 0.00000 0.00003 0.00003 2.96249 D69 0.00774 0.00000 0.00000 0.00001 0.00001 0.00775 D70 3.14058 0.00000 0.00000 0.00001 0.00001 3.14059 D71 -3.13489 0.00000 0.00000 0.00000 0.00000 -3.13489 D72 -0.00205 -0.00000 0.00000 -0.00000 -0.00000 -0.00206 D73 3.14037 -0.00000 0.00000 -0.00001 -0.00001 3.14036 D74 0.00768 0.00000 0.00000 0.00001 0.00001 0.00768 D75 -0.00019 0.00000 0.00000 0.00000 0.00000 -0.00019 D76 -3.13289 0.00001 0.00000 0.00001 0.00001 -3.13287 D77 3.13573 -0.00000 0.00000 -0.00000 -0.00000 3.13573 D78 -0.00407 0.00000 0.00000 0.00000 0.00000 -0.00406 D79 0.00276 0.00000 0.00000 0.00001 0.00001 0.00277 D80 -3.13703 0.00000 0.00000 0.00001 0.00001 -3.13702 D81 0.00155 -0.00000 0.00000 -0.00000 -0.00000 0.00155 D82 -3.13991 0.00000 0.00000 0.00001 0.00001 -3.13990 D83 3.13409 -0.00001 0.00000 -0.00001 -0.00001 3.13408 D84 -0.00736 -0.00000 0.00000 -0.00001 -0.00001 -0.00737 D85 0.00535 -0.00000 0.00000 -0.00001 -0.00001 0.00534 D86 -3.12740 0.00001 0.00000 0.00002 0.00002 -3.12738 D87 3.14045 -0.00002 0.00000 -0.00005 -0.00005 3.14039 D88 0.00770 -0.00001 0.00000 -0.00003 -0.00003 0.00767 D89 -2.96525 -0.00000 0.00000 -0.00001 -0.00001 -2.96526 D90 0.17582 0.00001 0.00000 0.00002 0.00002 0.17584 D91 0.18308 0.00002 0.00000 0.00004 0.00004 0.18312 D92 -2.95903 0.00003 0.00000 0.00007 0.00007 -2.95896 D93 3.14090 0.00000 0.00000 0.00000 0.00000 3.14090 D94 -0.00127 -0.00000 0.00000 -0.00000 -0.00000 -0.00127 D95 -0.00250 -0.00000 0.00000 -0.00000 -0.00000 -0.00251 D96 3.13851 -0.00000 0.00000 -0.00001 -0.00001 3.13851 D97 3.14022 -0.00000 0.00000 -0.00000 -0.00000 3.14022 D98 -0.00079 0.00000 0.00000 0.00000 0.00000 -0.00079 D99 -0.00151 -0.00001 0.00000 -0.00001 -0.00001 -0.00152 D100 3.14067 -0.00000 0.00000 -0.00001 -0.00001 3.14066 D101 -3.13418 0.00001 0.00000 0.00002 0.00002 -3.13416 D102 0.02039 0.00001 0.00000 0.00001 0.00001 0.02040 D103 0.00793 -0.00000 0.00000 -0.00001 -0.00001 0.00792 D104 -3.12068 -0.00001 0.00000 -0.00001 -0.00001 -3.12070 D105 3.13602 -0.00002 0.00000 -0.00004 -0.00004 3.13599 D106 -0.00337 -0.00000 0.00000 -0.00001 -0.00001 -0.00338 D107 -0.00608 -0.00000 0.00000 -0.00001 -0.00001 -0.00608 D108 3.13772 0.00001 0.00000 0.00002 0.00002 3.13773 D109 -0.00445 0.00001 0.00000 0.00001 0.00001 -0.00444 D110 -3.13954 0.00000 0.00000 0.00000 0.00000 -3.13953 D111 3.12433 0.00001 0.00000 0.00002 0.00002 3.12435 D112 -0.01076 0.00000 0.00000 0.00001 0.00001 -0.01075 D113 0.00079 0.00001 0.00000 0.00002 0.00002 0.00080 D114 -3.13932 0.00001 0.00000 0.00002 0.00002 -3.13930 D115 3.14015 -0.00001 0.00000 -0.00001 -0.00001 3.14014 D116 0.00004 -0.00000 0.00000 -0.00001 -0.00001 0.00003 D117 -0.00095 -0.00000 0.00000 -0.00001 -0.00001 -0.00096 D118 -3.13932 -0.00001 0.00000 -0.00002 -0.00002 -3.13934 D119 3.13417 0.00000 0.00000 0.00000 0.00000 3.13418 D120 -0.00419 -0.00000 0.00000 -0.00001 -0.00001 -0.00420 D121 0.00278 -0.00000 0.00000 -0.00001 -0.00001 0.00277 D122 3.14114 0.00000 0.00000 0.00000 0.00000 3.14114 D123 -3.14029 -0.00000 0.00000 -0.00001 -0.00001 -3.14030 D124 -0.00193 -0.00000 0.00000 -0.00000 -0.00000 -0.00193 Item Value Threshold Converged? Maximum Force 0.023293 0.000002 NO RMS Force 0.001445 0.000001 NO Maximum Displacement 0.044280 0.000006 NO RMS Displacement 0.003135 0.000004 NO Predicted change in Energy=-7.342852D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.755223 -1.548332 2.614136 2 9 0 -3.557037 -0.926914 1.739676 3 9 0 -6.937936 -0.987810 -1.494438 4 8 0 -0.783885 0.308960 -1.219944 5 7 0 -2.205531 2.003350 0.788131 6 7 0 1.568757 -1.036848 0.239961 7 7 0 -1.994028 2.744753 -0.318760 8 7 0 -3.830952 3.465816 0.770528 9 7 0 8.711469 0.776463 -1.743039 10 6 0 -1.507173 -0.179021 -0.116256 11 6 0 -0.867440 -1.537835 0.289324 12 6 0 -1.389402 0.832819 1.048920 13 6 0 -2.976563 -0.397478 -0.489924 14 6 0 -0.779942 -2.487144 -0.908314 15 6 0 0.497931 -1.349046 0.899579 16 6 0 -3.935334 -0.765773 0.451866 17 6 0 -3.419898 -0.236149 -1.803215 18 6 0 2.667889 -0.930742 1.068526 19 6 0 -5.270396 -0.970339 0.150593 20 6 0 -4.751263 -0.432291 -2.159217 21 6 0 -3.309553 2.436142 1.415907 22 6 0 2.413845 -1.170258 2.391538 23 6 0 -5.651762 -0.796099 -1.171223 24 6 0 3.972815 -0.573662 0.480623 25 6 0 -2.992681 3.610433 -0.284676 26 6 0 5.155961 -0.654530 1.226835 27 6 0 4.033881 -0.144958 -0.851437 28 6 0 6.373054 -0.307072 0.662546 29 6 0 5.246831 0.203140 -1.426772 30 6 0 6.419844 0.123955 -0.668620 31 6 0 7.680933 0.483125 -1.259995 32 1 0 -1.519909 -1.971787 1.054333 33 1 0 -0.345046 1.142911 1.134516 34 1 0 -1.720936 0.404158 1.994594 35 1 0 -0.118921 -2.065956 -1.666434 36 1 0 -1.768641 -2.645042 -1.345106 37 1 0 -0.380916 -3.452565 -0.590094 38 1 0 -1.022300 1.245532 -1.335540 39 1 0 -2.693717 0.042015 -2.557928 40 1 0 -5.981126 -1.252046 0.917174 41 1 0 -5.092680 -0.307951 -3.179647 42 1 0 -3.680292 1.979552 2.323118 43 1 0 3.092711 -1.138921 3.230743 44 1 0 -3.112627 4.369862 -1.043790 45 1 0 5.132590 -1.002605 2.253764 46 1 0 3.117347 -0.087108 -1.426561 47 1 0 7.286849 -0.372639 1.242193 48 1 0 5.291554 0.536751 -2.457414 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.443696 0.000000 3 F 8.739523 4.679068 0.000000 4 O 4.529742 4.239942 6.295181 0.000000 5 N 4.971399 3.364291 6.045893 2.987373 0.000000 6 N 2.561281 5.341816 8.681842 3.078546 4.877350 7 N 5.881398 4.490133 6.305274 2.865251 1.348933 8 N 7.040851 4.506701 5.883725 4.817918 2.186575 9 N 9.364374 12.866509 15.750503 9.521236 11.273552 10 C 3.801117 2.864571 5.660982 1.406911 2.463404 11 C 2.835119 3.116196 6.351004 2.386530 3.818283 12 C 3.566399 2.876186 6.369426 2.405998 1.450592 13 C 4.988575 2.363973 4.129167 2.416572 2.826993 14 C 3.955472 4.142273 6.364938 2.813419 5.007471 15 C 1.745171 4.162538 7.820097 2.980674 4.308095 16 C 5.223901 1.351862 3.585110 3.725806 3.282276 17 C 6.218235 3.612207 3.610669 2.754254 3.633885 18 C 2.535472 6.261003 9.942027 4.323042 5.695414 19 C 6.535381 2.337235 2.342461 4.862484 4.317716 20 C 7.372370 4.107578 2.352036 4.143884 4.593469 21 C 5.816716 3.387657 5.775701 4.225117 1.341744 22 C 1.715668 6.011287 10.128668 5.045430 5.829351 23 C 7.479590 3.588638 1.339949 4.991970 4.853091 24 C 3.981803 7.642556 11.095804 5.128074 6.701306 25 C 7.004482 5.000402 6.178382 4.080837 2.086442 26 C 4.699998 8.732327 12.400756 6.495907 7.838900 27 C 4.972851 8.058992 11.022913 4.853113 6.799535 28 C 6.075315 10.007554 13.501795 7.425971 8.885153 29 C 6.290559 9.423986 12.243018 6.035190 7.980242 30 C 6.757289 10.317091 13.429382 7.227164 8.947142 31 C 8.191530 11.716578 14.694555 8.466704 10.210195 32 H 2.790793 2.389842 6.067904 3.303918 4.042605 33 H 3.262309 3.868757 7.410639 2.536047 2.078880 34 H 3.213629 2.282106 6.428687 3.349684 2.061019 35 H 4.399471 4.971885 6.905863 2.506343 5.190191 36 H 4.821645 3.958056 5.430500 3.116334 5.133139 37 H 3.896666 4.679155 7.063099 3.835123 5.915719 38 H 5.154145 4.538873 6.325173 0.973330 2.546430 39 H 6.416747 4.489269 4.494991 2.347109 3.909127 40 H 6.953120 2.580393 2.607907 5.832266 4.986920 41 H 8.324928 5.190477 2.589809 4.773544 5.424113 42 H 5.674897 2.967009 5.830199 4.871688 2.128772 43 H 2.451870 6.818165 11.088915 6.077250 6.626582 44 H 7.960258 6.000085 6.598540 4.684548 3.127161 45 H 4.425949 8.705149 12.639099 6.985093 8.064233 46 H 4.903268 7.434900 10.095771 3.926725 6.132529 47 H 6.776918 10.869433 14.498693 8.465426 9.795753 48 H 7.116634 9.902295 12.361717 6.204368 8.300046 6 7 8 9 10 6 N 0.000000 7 N 5.225525 0.000000 8 N 7.050698 2.254057 0.000000 9 N 7.631430 10.977723 13.071456 0.000000 10 C 3.213115 2.970940 4.412615 10.391344 0.000000 11 C 2.487666 4.469846 5.835279 10.061907 1.555677 12 C 3.591766 2.427264 3.601574 10.479782 1.547684 13 C 4.647737 3.296708 4.152561 11.813489 1.531815 14 C 2.989696 5.403177 6.896732 10.071483 2.546302 15 C 1.295852 4.945037 6.476015 8.886137 2.534032 16 C 5.514835 4.084890 4.244855 12.928176 2.561837 17 C 5.449988 3.622498 4.527435 12.173704 2.551002 18 C 1.380532 6.096498 7.851971 6.880720 4.404535 19 C 6.840060 4.975619 4.704869 14.217233 3.854768 20 C 6.787061 4.591648 4.962421 13.523293 3.842129 21 C 6.102657 2.198845 1.322347 12.539476 3.526354 22 C 2.315439 6.488634 7.944706 7.781036 4.758778 23 C 7.361067 5.161720 5.024906 14.460372 4.321037 24 C 2.460071 6.874162 8.792053 5.405771 5.526506 25 C 6.532931 1.322072 1.355385 12.130348 4.073704 26 C 3.740069 8.066370 9.896973 4.848663 6.813762 27 C 2.839622 6.705957 8.804775 4.850135 5.589717 28 C 4.877748 8.960171 10.879710 3.525489 7.919654 29 C 4.224192 7.753549 9.893398 3.525967 6.890579 30 C 5.070111 8.819536 10.877408 2.613750 7.952012 31 C 6.474479 9.980268 12.064119 1.175323 9.282665 32 H 3.328239 4.935172 5.915150 10.957156 2.141133 33 H 3.035494 2.719752 4.204749 9.509736 2.159276 34 H 3.997163 3.302207 3.914621 11.087993 2.200336 35 H 2.746209 5.336213 7.093550 9.276907 2.809060 36 H 4.029510 5.491272 6.787608 11.031671 2.767616 37 H 3.213395 6.409563 7.849716 10.093831 3.494148 38 H 3.795398 2.055665 4.153758 9.753582 1.936778 39 H 5.211604 3.578859 4.908598 11.457825 2.723694 40 H 7.583249 5.779177 5.186808 15.068641 4.715466 41 H 7.523280 5.206276 5.606885 13.921003 4.717716 42 H 6.402401 3.226227 2.154580 13.097206 3.915665 43 H 3.358218 7.318251 8.671411 7.744524 5.769119 44 H 7.266078 2.101883 2.150590 12.377832 4.912243 45 H 4.093590 8.452765 10.124813 5.652247 7.098009 46 H 2.465245 5.947504 8.107362 5.669225 4.807446 47 H 5.843134 9.914100 11.771223 3.501656 8.900432 48 H 4.859142 7.907516 10.110348 3.501944 7.226067 11 12 13 14 15 11 C 0.000000 12 C 2.543508 0.000000 13 C 2.521119 2.529971 0.000000 14 C 1.530745 3.901841 3.060539 0.000000 15 C 1.507411 2.888748 3.861127 2.489318 0.000000 16 C 3.167724 3.064921 1.393504 3.843138 4.493828 17 C 3.547978 3.660639 1.395459 3.582903 4.888048 18 C 3.670731 4.424042 5.879878 4.268233 2.216357 19 C 4.441544 4.372697 2.449511 4.856558 5.829064 20 C 4.722463 4.816093 2.436660 4.643121 6.144160 21 C 4.798499 2.528300 3.431104 6.003306 5.393623 22 C 3.914237 4.503291 6.160885 4.777393 2.434879 23 C 5.056986 5.074458 2.789223 5.163661 6.512503 24 C 4.939057 5.572659 7.019035 5.308413 3.584908 25 C 5.599178 3.473344 4.013196 6.516563 6.179261 26 C 6.159587 6.714585 8.315725 6.569039 4.720879 27 C 5.221531 5.829186 7.024299 5.353686 4.125388 28 C 7.353831 7.855213 9.420812 7.641052 5.971514 29 C 6.584853 7.110917 8.298351 6.620303 5.511193 30 C 7.535497 8.027251 9.412560 7.662389 6.300638 31 C 8.919605 9.366128 10.721506 8.973994 7.721148 32 H 1.095112 2.807647 2.642919 2.159891 2.117412 33 H 2.858959 1.092778 3.454921 4.188029 2.641147 34 H 2.721716 1.089937 2.896903 4.203805 3.032516 35 H 2.159671 4.170152 3.511995 1.090455 2.734756 36 H 2.170123 4.239187 2.691088 1.092358 3.443191 37 H 2.162469 4.697652 4.010109 1.092028 2.723287 38 H 3.226654 2.447600 2.689552 3.764855 3.746825 39 H 3.733370 3.916116 2.133024 3.574969 4.906732 40 H 5.160006 5.044596 3.426020 5.648911 6.479807 41 H 5.603483 5.735538 3.423532 5.339245 6.998492 42 H 4.941707 2.861250 3.749495 6.229411 5.528434 43 H 4.949128 5.360732 7.157456 5.826400 3.494476 44 H 6.459020 4.456412 4.801334 7.244191 7.036954 45 H 6.336075 6.881628 8.582095 6.867359 4.840857 46 H 4.574647 5.223511 6.173277 4.606258 3.723541 47 H 8.292048 8.761725 10.408576 8.612138 6.867326 48 H 7.055613 7.550974 8.550178 6.957493 6.148533 16 17 18 19 20 16 C 0.000000 17 C 2.373091 0.000000 18 C 6.634006 6.766868 0.000000 19 C 1.383836 2.789398 7.991278 0.000000 20 C 2.755849 1.392028 8.106207 2.427801 0.000000 21 C 3.401946 4.185219 6.869235 4.129168 4.804992 22 C 6.651166 7.245762 1.368308 8.006832 8.520137 23 C 2.362512 2.386247 8.616914 1.386722 1.385420 24 C 7.910534 7.744807 1.475116 9.257603 9.115825 25 C 4.536769 4.157484 7.382105 5.134289 4.790630 26 C 9.124944 9.105032 2.508358 10.486513 10.472241 27 C 8.098913 7.514853 2.483878 9.394407 8.886597 28 C 10.320740 10.098858 3.779158 11.673558 11.477302 29 C 9.422326 8.686017 3.763395 10.699402 10.045006 30 C 10.453555 9.911484 4.266993 11.769889 11.283834 31 C 11.807958 11.137365 5.705405 13.108746 12.498243 32 H 2.766173 3.845514 4.315278 3.985699 4.810260 33 H 4.123015 4.470658 3.658165 5.449128 5.722297 34 H 2.941481 4.209491 4.679887 4.229450 5.209287 35 H 4.554413 3.776685 4.066328 5.571324 4.936627 36 H 3.384571 2.956227 5.333595 4.159812 3.801983 37 H 4.575852 4.588290 4.290200 5.533270 5.539327 38 H 3.965594 2.857022 4.912555 5.016472 4.171174 39 H 3.354548 1.083654 6.545551 3.873011 2.148820 40 H 2.153657 3.872009 8.656304 1.082656 3.413026 41 H 3.838871 2.167468 8.869118 3.400123 1.083191 42 H 3.332183 4.690817 7.095295 3.993764 5.201471 43 H 7.566691 8.280688 2.213368 8.913882 9.543527 44 H 5.411892 4.678299 8.122354 5.882198 5.195188 45 H 9.248252 9.496924 2.735819 10.613504 10.839289 46 H 7.330033 6.549783 2.671926 8.580311 7.910181 47 H 11.256845 11.132276 4.655795 12.618765 12.509568 48 H 9.761964 8.770105 4.633509 10.983069 10.093866 21 22 23 24 25 21 C 0.000000 22 C 6.834856 0.000000 23 C 4.756740 8.825378 0.000000 24 C 7.935147 2.537303 9.767833 0.000000 25 C 2.090779 7.697250 5.222472 8.161524 0.000000 26 C 9.014041 3.023526 11.071478 1.401145 9.320673 27 C 8.107339 3.767312 9.712772 1.400679 7.987287 28 C 10.091861 4.405660 12.173663 2.421842 10.196131 29 C 9.288640 4.948891 10.947289 2.421713 8.989082 30 C 10.215314 5.204573 12.117046 2.792021 10.044828 31 C 11.478916 6.618881 13.394218 4.230448 11.165005 32 H 4.771100 4.231429 4.838136 5.696833 5.926482 33 H 3.246525 3.813442 6.102248 4.692347 3.887511 34 H 2.643395 4.442157 5.187911 5.972188 4.134321 35 H 6.320589 4.866653 5.698254 4.855831 6.510695 36 H 5.984650 5.799197 4.304353 6.370888 6.461715 37 H 6.875887 4.680785 5.930965 5.328178 7.536614 38 H 3.770881 5.615537 5.062329 5.617748 3.252610 39 H 4.680007 7.214847 3.372746 7.352176 4.241540 40 H 4.581349 8.523848 2.162816 9.986577 5.832577 41 H 5.641693 9.387736 2.141174 9.780151 5.305147 42 H 1.081181 6.860357 4.878664 8.275490 3.151694 43 H 7.554051 1.079863 9.795950 2.942322 8.482130 44 H 3.134991 8.546128 5.757656 8.773013 1.080450 45 H 9.154057 2.727391 11.317042 2.161735 9.682139 46 H 7.466690 4.030634 8.801429 2.146139 7.232438 47 H 10.963720 5.069847 13.168582 3.406350 11.129462 48 H 9.622336 5.891300 11.098962 3.406487 9.099278 26 27 28 29 30 26 C 0.000000 27 C 2.416183 0.000000 28 C 1.385808 2.791086 0.000000 29 C 2.790248 1.386878 2.427745 0.000000 30 C 2.407527 2.408019 1.399992 1.398937 0.000000 31 C 3.722105 3.723224 2.455834 2.455821 1.438427 32 H 6.806773 6.149296 8.076116 7.528277 8.390493 33 H 5.787953 4.977713 6.888983 6.221934 7.074837 34 H 7.000142 6.443550 8.233643 7.765045 8.569919 35 H 6.179604 4.647603 7.117834 5.830740 6.967553 36 H 7.650303 6.337459 8.705399 7.572031 8.670425 37 H 6.464305 5.522589 7.555088 6.762821 7.684269 38 H 6.953195 5.266193 7.816278 6.355857 7.555676 39 H 8.742257 6.943173 9.628067 8.022331 9.307696 40 H 11.157403 10.230054 12.392885 11.561950 12.577448 41 H 11.161175 9.420257 12.092374 10.499489 11.791098 42 H 9.285451 8.608125 10.442985 9.844331 10.696097 43 H 2.916725 4.305573 4.248325 5.304131 5.279176 44 H 9.938300 8.455364 10.712770 9.348197 10.442054 45 H 1.084567 3.403673 2.134126 3.874689 3.386220 46 H 3.393881 1.083582 3.874582 2.149174 3.394924 47 H 2.149507 3.875168 1.084117 3.408308 2.156272 48 H 3.874432 2.150728 3.408200 1.084214 2.154814 31 32 33 34 35 31 C 0.000000 32 H 9.799908 0.000000 33 H 8.401509 3.329876 0.000000 34 H 9.949559 2.563127 1.782852 0.000000 35 H 8.215883 3.061733 4.265358 4.697982 0.000000 36 H 9.954251 2.504486 4.745918 4.522554 1.777686 37 H 8.996212 2.488805 4.908561 4.832244 1.774778 38 H 8.736890 4.038595 2.563276 3.505110 3.448411 39 H 10.464826 4.299029 4.512468 4.669358 3.444978 40 H 13.942839 4.520984 6.127679 4.696070 6.457781 41 H 12.941254 5.784429 6.577007 6.216793 5.488048 42 H 12.006475 4.678692 3.638215 2.535522 6.705671 43 H 6.621899 5.167851 4.628077 5.203878 5.929276 44 H 11.474075 6.866978 4.776791 5.186076 7.125286 45 H 4.587804 6.828886 5.988359 7.001211 6.639053 46 H 4.602089 5.586680 4.478865 5.945975 3.800896 47 H 2.673683 8.952740 7.781665 9.072469 8.134670 48 H 2.673167 8.063569 6.711233 8.307404 6.055821 36 37 38 39 40 36 H 0.000000 37 H 1.774238 0.000000 38 H 3.961525 4.799915 0.000000 39 H 3.089818 4.629634 2.395062 0.000000 40 H 4.980300 6.202943 5.991876 4.955601 0.000000 41 H 4.458337 6.228572 4.730964 2.502804 4.297045 42 H 6.204608 6.991466 4.581429 5.343407 4.208770 43 H 6.843941 5.658429 6.593169 8.269587 9.364823 44 H 7.148843 8.298099 3.770414 4.604168 6.609048 45 H 7.954649 6.669975 7.471271 9.246334 11.196579 46 H 5.515663 4.925832 4.349816 5.921582 9.467439 47 H 9.688128 8.463913 8.849020 10.687589 13.301058 48 H 7.823515 7.181813 6.451800 8.001214 11.902141 41 42 43 44 45 41 H 0.000000 42 H 6.124372 0.000000 43 H 10.429967 7.511473 0.000000 44 H 5.510392 4.167960 9.334053 0.000000 45 H 11.600027 9.304029 2.265872 10.378866 0.000000 46 H 8.398013 8.033622 4.774662 7.669659 4.294663 47 H 13.145706 11.268513 4.704499 11.656163 2.461903 48 H 10.443536 10.267872 6.324390 9.344588 4.958839 46 47 48 46 H 0.000000 47 H 4.958682 0.000000 48 H 2.485766 4.300614 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2892211 0.0616985 0.0598201 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3107.2024355918 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : TetraHydroFuran, Eps= 7.425700 Eps(inf)= 1.974025 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-44069.chk" B after Tr= 0.000426 0.000153 -0.000215 Rot= 1.000000 -0.000008 -0.000012 -0.000010 Ang= -0.00 deg. ExpMin= 1.17D-01 ExpMax= 2.19D+04 ExpMxC= 3.30D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 1009 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 1009 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= 41247792. Iteration 1 A*A^-1 deviation from unit magnitude is 3.66D-15 for 2600. Iteration 1 A*A^-1 deviation from orthogonality is 2.08D-15 for 3404 3127. Iteration 1 A^-1*A deviation from unit magnitude is 3.66D-15 for 2600. Iteration 1 A^-1*A deviation from orthogonality is 2.31D-15 for 493 438. Error on total polarization charges = 0.00946 SCF Done: E(RM062X) = -1794.87932406 A.U. after 10 cycles NFock= 10 Conv=0.84D-08 -V/T= 2.0070 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000034180 0.000022770 0.000005955 2 9 0.000002078 -0.000000920 -0.000000213 3 9 0.000002220 0.000003953 0.000001645 4 8 0.000003188 -0.000002890 0.000003522 5 7 0.000071506 0.000060134 0.000057583 6 7 -0.000000436 0.000024301 -0.000009332 7 7 -0.000014001 -0.000011812 -0.000009106 8 7 0.000003611 -0.000001101 0.000008654 9 7 -0.035999050 -0.010240089 0.016876265 10 6 0.000004227 0.000010142 -0.000008780 11 6 0.000001546 0.000015862 -0.000009496 12 6 -0.000038255 -0.000037670 -0.000010143 13 6 -0.000006585 0.000020360 0.000015204 14 6 0.000018042 0.000006132 -0.000007876 15 6 0.000020879 -0.000039920 -0.000009418 16 6 -0.000001720 0.000001193 0.000000859 17 6 0.000000589 -0.000003408 -0.000002279 18 6 0.000023308 -0.000038277 -0.000046597 19 6 0.000001917 -0.000003676 0.000000258 20 6 -0.000001319 0.000011426 0.000002223 21 6 -0.000047976 -0.000049000 -0.000040832 22 6 -0.000013803 0.000007938 0.000028732 23 6 -0.000000721 -0.000008671 -0.000001744 24 6 -0.000102497 -0.000024786 0.000041000 25 6 -0.000000307 -0.000001392 0.000003426 26 6 0.000168225 0.000022116 -0.000006706 27 6 0.000104075 0.000040385 -0.000120187 28 6 -0.000012180 -0.000137962 0.000418248 29 6 -0.000375170 0.000038683 -0.000242923 30 6 0.000900003 0.000256407 -0.000415721 31 6 0.035225087 0.010026509 -0.016515403 32 1 -0.000015452 -0.000004472 -0.000017055 33 1 -0.000000193 0.000005370 -0.000003029 34 1 0.000011899 -0.000003744 0.000004597 35 1 -0.000004726 0.000004640 -0.000004572 36 1 -0.000000820 -0.000005983 0.000005819 37 1 0.000004935 0.000002159 -0.000005222 38 1 -0.000007235 0.000001354 -0.000003027 39 1 0.000001280 -0.000006328 -0.000000880 40 1 -0.000000895 0.000002920 0.000000331 41 1 0.000000544 -0.000001826 -0.000000052 42 1 0.000019465 0.000018763 0.000021969 43 1 0.000002146 -0.000005928 0.000003102 44 1 0.000000228 0.000001431 0.000006140 45 1 0.000018339 0.000011424 -0.000010067 46 1 0.000012171 0.000012624 -0.000008802 47 1 -0.000009039 -0.000004392 -0.000008073 48 1 -0.000003306 0.000005251 0.000012001 ------------------------------------------------------------------- Cartesian Forces: Max 0.035999050 RMS 0.004788039 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.041056657 RMS 0.002547067 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 -- RFO/linear search Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 63 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 -1 0 0 0 -1 0 0 -1 0 ITU= -1 -1 0 0 -1 0 -1 0 0 -1 -1 0 -1 0 0 -1 -1 0 0 -1 ITU= 0 -1 -1 0 0 -1 0 0 -1 -1 -1 0 -1 0 0 -1 -1 0 -1 -1 ITU= 0 0 0 0 0 -1 0 0 0 0 0 -1 1 1 0 1 0 0 0 Use linear search instead of GDIIS. Skip linear search -- no minimum in search direction. Steepest descent instead of Quadratic search. Steepest descent step scaled to max of 0.05000. Iteration 1 RMS(Cart)= 0.00314152 RMS(Int)= 0.00000018 Iteration 2 RMS(Cart)= 0.00000035 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29789 0.00002 0.00000 0.00002 0.00002 3.29792 R2 3.24214 -0.00004 0.00000 -0.00005 -0.00005 3.24210 R3 2.55465 0.00000 0.00000 0.00000 0.00000 2.55465 R4 2.53214 -0.00000 0.00000 -0.00000 -0.00000 2.53213 R5 2.65868 -0.00000 0.00000 -0.00000 -0.00000 2.65867 R6 1.83933 0.00000 0.00000 0.00000 0.00000 1.83933 R7 2.54911 0.00000 0.00000 0.00000 0.00000 2.54912 R8 2.74122 -0.00000 0.00000 -0.00000 -0.00000 2.74122 R9 2.53553 0.00000 0.00000 0.00000 0.00000 2.53553 R10 2.44881 -0.00002 0.00000 -0.00003 -0.00003 2.44878 R11 2.60883 -0.00002 0.00000 -0.00002 -0.00002 2.60880 R12 2.49835 -0.00000 0.00000 -0.00000 -0.00000 2.49835 R13 2.49887 -0.00000 0.00000 -0.00000 -0.00000 2.49887 R14 2.56131 0.00000 0.00000 0.00000 0.00000 2.56131 R15 2.22104 -0.04106 0.00000 -0.05000 -0.05000 2.17104 R16 2.93980 0.00000 0.00000 0.00000 0.00000 2.93980 R17 2.92470 0.00000 0.00000 0.00000 0.00000 2.92470 R18 2.89471 -0.00000 0.00000 -0.00000 -0.00000 2.89471 R19 2.89269 0.00000 0.00000 0.00000 0.00000 2.89269 R20 2.84859 -0.00000 0.00000 -0.00001 -0.00001 2.84859 R21 2.06946 0.00000 0.00000 0.00000 0.00000 2.06946 R22 2.06505 0.00000 0.00000 0.00000 0.00000 2.06505 R23 2.05968 0.00000 0.00000 0.00000 0.00000 2.05968 R24 2.63334 -0.00000 0.00000 -0.00000 -0.00000 2.63334 R25 2.63703 0.00000 0.00000 0.00000 0.00000 2.63704 R26 2.06066 -0.00000 0.00000 -0.00000 -0.00000 2.06066 R27 2.06426 -0.00000 0.00000 -0.00000 -0.00000 2.06425 R28 2.06363 -0.00000 0.00000 -0.00000 -0.00000 2.06363 R29 2.61507 -0.00000 0.00000 -0.00000 -0.00000 2.61507 R30 2.63055 -0.00000 0.00000 -0.00000 -0.00000 2.63055 R31 2.04781 -0.00000 0.00000 -0.00000 -0.00000 2.04781 R32 2.58573 0.00001 0.00000 0.00002 0.00002 2.58574 R33 2.78757 -0.00008 0.00000 -0.00010 -0.00010 2.78747 R34 2.62053 0.00000 0.00000 0.00000 0.00000 2.62053 R35 2.04592 -0.00000 0.00000 -0.00000 -0.00000 2.04592 R36 2.61806 0.00000 0.00000 0.00000 0.00000 2.61807 R37 2.04693 -0.00000 0.00000 -0.00000 -0.00000 2.04693 R38 2.04314 0.00000 0.00000 0.00000 0.00000 2.04314 R39 2.04065 0.00000 0.00000 0.00001 0.00001 2.04065 R40 2.64778 0.00013 0.00000 0.00015 0.00015 2.64793 R41 2.64690 0.00012 0.00000 0.00015 0.00015 2.64705 R42 2.04175 -0.00000 0.00000 -0.00000 -0.00000 2.04175 R43 2.61880 -0.00016 0.00000 -0.00019 -0.00019 2.61861 R44 2.04953 -0.00001 0.00000 -0.00002 -0.00002 2.04952 R45 2.62082 -0.00015 0.00000 -0.00019 -0.00019 2.62063 R46 2.04767 -0.00001 0.00000 -0.00001 -0.00001 2.04767 R47 2.64560 0.00030 0.00000 0.00037 0.00037 2.64597 R48 2.04868 -0.00001 0.00000 -0.00001 -0.00001 2.04867 R49 2.64361 0.00031 0.00000 0.00038 0.00038 2.64398 R50 2.04887 -0.00001 0.00000 -0.00001 -0.00001 2.04885 R51 2.71823 -0.00088 0.00000 -0.00107 -0.00107 2.71716 A1 1.56069 0.00000 0.00000 0.00001 0.00001 1.56070 A2 1.87652 -0.00000 0.00000 -0.00000 -0.00000 1.87652 A3 2.09765 -0.00000 0.00000 -0.00000 -0.00000 2.09765 A4 1.91310 0.00000 0.00000 0.00000 0.00000 1.91310 A5 2.26413 -0.00000 0.00000 -0.00000 -0.00000 2.26413 A6 1.95080 -0.00002 0.00000 -0.00003 -0.00003 1.95077 A7 1.79291 -0.00000 0.00000 -0.00000 -0.00000 1.79291 A8 1.79178 0.00000 0.00000 0.00000 0.00000 1.79178 A9 1.87137 -0.00000 0.00000 -0.00000 -0.00000 1.87136 A10 1.90151 -0.00000 0.00000 -0.00000 -0.00000 1.90150 A11 1.92970 0.00000 0.00000 0.00000 0.00000 1.92970 A12 1.92141 0.00000 0.00000 0.00000 0.00000 1.92142 A13 1.91081 -0.00000 0.00000 -0.00000 -0.00000 1.91080 A14 1.92824 0.00000 0.00000 0.00000 0.00000 1.92824 A15 1.94036 0.00000 0.00000 0.00000 0.00000 1.94037 A16 1.94833 -0.00000 0.00000 -0.00000 -0.00000 1.94833 A17 1.85796 0.00000 0.00000 0.00000 0.00000 1.85796 A18 1.92052 -0.00000 0.00000 -0.00000 -0.00000 1.92051 A19 1.91225 -0.00000 0.00000 -0.00000 -0.00000 1.91225 A20 1.88229 -0.00000 0.00000 -0.00000 -0.00000 1.88229 A21 1.92772 -0.00000 0.00000 -0.00000 -0.00000 1.92772 A22 1.89947 -0.00000 0.00000 -0.00001 -0.00001 1.89947 A23 1.87781 0.00000 0.00000 0.00000 0.00000 1.87781 A24 1.89358 -0.00001 0.00000 -0.00001 -0.00001 1.89358 A25 1.95297 0.00001 0.00000 0.00001 0.00001 1.95298 A26 1.91170 -0.00000 0.00000 -0.00000 -0.00000 1.91170 A27 2.13272 -0.00000 0.00000 -0.00000 -0.00000 2.13272 A28 2.11512 0.00000 0.00000 0.00000 0.00000 2.11512 A29 2.03534 0.00000 0.00000 0.00000 0.00000 2.03534 A30 1.91671 0.00000 0.00000 0.00000 0.00000 1.91671 A31 1.92917 -0.00000 0.00000 -0.00000 -0.00000 1.92917 A32 1.91894 0.00000 0.00000 0.00000 0.00000 1.91895 A33 1.90339 0.00000 0.00000 0.00000 0.00000 1.90340 A34 1.89923 -0.00000 0.00000 -0.00000 -0.00000 1.89923 A35 1.89595 -0.00000 0.00000 -0.00000 -0.00000 1.89595 A36 1.98862 0.00001 0.00000 0.00001 0.00001 1.98863 A37 2.11411 0.00000 0.00000 0.00000 0.00000 2.11411 A38 2.18045 -0.00001 0.00000 -0.00001 -0.00001 2.18044 A39 2.07464 -0.00000 0.00000 -0.00000 -0.00000 2.07463 A40 2.04850 0.00000 0.00000 0.00000 0.00000 2.04851 A41 2.16002 -0.00000 0.00000 -0.00000 -0.00000 2.16002 A42 2.12733 -0.00000 0.00000 -0.00000 -0.00000 2.12733 A43 2.06261 0.00000 0.00000 0.00000 0.00000 2.06261 A44 2.09321 0.00000 0.00000 0.00000 0.00000 2.09321 A45 2.00318 0.00003 0.00000 0.00004 0.00004 2.00322 A46 2.07569 -0.00002 0.00000 -0.00002 -0.00002 2.07567 A47 2.20429 -0.00001 0.00000 -0.00001 -0.00001 2.20428 A48 2.04234 -0.00000 0.00000 -0.00000 -0.00000 2.04234 A49 2.11489 0.00000 0.00000 0.00000 0.00000 2.11489 A50 2.12595 -0.00000 0.00000 -0.00000 -0.00000 2.12595 A51 2.06721 -0.00000 0.00000 -0.00000 -0.00000 2.06721 A52 2.12493 -0.00000 0.00000 -0.00000 -0.00000 2.12493 A53 2.09104 0.00000 0.00000 0.00000 0.00000 2.09104 A54 1.92544 -0.00000 0.00000 -0.00000 -0.00000 1.92544 A55 2.13948 0.00000 0.00000 0.00000 0.00000 2.13948 A56 2.21825 0.00000 0.00000 0.00000 0.00000 2.21825 A57 1.92145 -0.00002 0.00000 -0.00002 -0.00002 1.92143 A58 2.10985 0.00001 0.00000 0.00001 0.00001 2.10986 A59 2.25185 0.00001 0.00000 0.00002 0.00002 2.25187 A60 2.06681 -0.00000 0.00000 -0.00000 -0.00000 2.06681 A61 2.08226 -0.00000 0.00000 -0.00000 -0.00000 2.08225 A62 2.13412 0.00000 0.00000 0.00000 0.00000 2.13412 A63 2.11854 -0.00004 0.00000 -0.00004 -0.00004 2.11850 A64 2.08481 -0.00006 0.00000 -0.00007 -0.00007 2.08475 A65 2.07983 0.00009 0.00000 0.00011 0.00011 2.07994 A66 2.00136 0.00000 0.00000 0.00000 0.00000 2.00136 A67 2.12467 -0.00000 0.00000 -0.00000 -0.00000 2.12467 A68 2.15714 0.00000 0.00000 0.00000 0.00000 2.15714 A69 2.10631 0.00001 0.00000 0.00001 0.00001 2.10632 A70 2.09971 0.00001 0.00000 0.00002 0.00002 2.09973 A71 2.07710 -0.00002 0.00000 -0.00003 -0.00003 2.07706 A72 2.10537 0.00001 0.00000 0.00001 0.00001 2.10538 A73 2.07627 0.00001 0.00000 0.00001 0.00001 2.07629 A74 2.10154 -0.00002 0.00000 -0.00003 -0.00003 2.10152 A75 2.08716 -0.00009 0.00000 -0.00011 -0.00011 2.08704 A76 2.10296 0.00005 0.00000 0.00005 0.00005 2.10301 A77 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0.00000 0.00001 0.00001 0.02041 D103 0.00792 -0.00000 0.00000 -0.00000 -0.00000 0.00792 D104 -3.12070 -0.00001 0.00000 -0.00001 -0.00001 -3.12071 D105 3.13599 -0.00002 0.00000 -0.00002 -0.00002 3.13597 D106 -0.00338 -0.00000 0.00000 -0.00001 -0.00001 -0.00339 D107 -0.00608 -0.00001 0.00000 -0.00001 -0.00001 -0.00609 D108 3.13773 0.00001 0.00000 0.00001 0.00001 3.13774 D109 -0.00444 0.00001 0.00000 0.00001 0.00001 -0.00443 D110 -3.13953 0.00000 0.00000 0.00000 0.00000 -3.13953 D111 3.12435 0.00001 0.00000 0.00001 0.00001 3.12437 D112 -0.01075 0.00001 0.00000 0.00001 0.00001 -0.01074 D113 0.00080 0.00001 0.00000 0.00001 0.00001 0.00081 D114 -3.13930 0.00001 0.00000 0.00001 0.00001 -3.13929 D115 3.14014 -0.00001 0.00000 -0.00001 -0.00001 3.14013 D116 0.00003 -0.00000 0.00000 -0.00000 -0.00000 0.00003 D117 -0.00096 -0.00000 0.00000 -0.00000 -0.00000 -0.00096 D118 -3.13934 -0.00001 0.00000 -0.00001 -0.00001 -3.13935 D119 3.13418 0.00000 0.00000 0.00000 0.00000 3.13418 D120 -0.00420 -0.00000 0.00000 -0.00000 -0.00000 -0.00420 D121 0.00277 -0.00000 0.00000 -0.00000 -0.00000 0.00276 D122 3.14114 0.00000 0.00000 0.00000 0.00000 3.14114 D123 -3.14030 -0.00000 0.00000 -0.00001 -0.00001 -3.14031 D124 -0.00193 0.00000 0.00000 0.00000 0.00000 -0.00193 Item Value Threshold Converged? Maximum Force 0.041057 0.000002 NO RMS Force 0.002547 0.000001 NO Maximum Displacement 0.044501 0.000006 NO RMS Displacement 0.003142 0.000004 NO Predicted change in Energy=-1.975325D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.755995 -1.548213 2.613824 2 9 0 -3.556308 -0.926871 1.739678 3 9 0 -6.937462 -0.987926 -1.494165 4 8 0 -0.783430 0.309042 -1.220166 5 7 0 -2.204960 2.003400 0.788009 6 7 0 1.569335 -1.036673 0.239588 7 7 0 -1.993577 2.744783 -0.318919 8 7 0 -3.830424 3.465817 0.770518 9 7 0 8.687921 0.770437 -1.732699 10 6 0 -1.506622 -0.178956 -0.116423 11 6 0 -0.866818 -1.537753 0.289104 12 6 0 -1.388786 0.832892 1.048741 13 6 0 -2.976032 -0.397457 -0.489976 14 6 0 -0.779363 -2.487051 -0.908545 15 6 0 0.498583 -1.348924 0.899272 16 6 0 -3.934716 -0.765766 0.451896 17 6 0 -3.419474 -0.236166 -1.803235 18 6 0 2.668491 -0.930538 1.068097 19 6 0 -5.269795 -0.970376 0.150733 20 6 0 -4.750860 -0.432354 -2.159129 21 6 0 -3.308944 2.436169 1.415871 22 6 0 2.414566 -1.170080 2.391136 23 6 0 -5.651270 -0.796172 -1.171056 24 6 0 3.973309 -0.573375 0.480131 25 6 0 -2.992251 3.610435 -0.284765 26 6 0 5.156550 -0.654210 1.226349 27 6 0 4.034163 -0.144605 -0.851999 28 6 0 6.373528 -0.306689 0.662097 29 6 0 5.246909 0.203605 -1.427458 30 6 0 6.420124 0.124446 -0.669246 31 6 0 7.680641 0.483597 -1.260471 32 1 0 -1.519223 -1.971733 1.054153 33 1 0 -0.344429 1.143012 1.134243 34 1 0 -1.720223 0.404231 1.994448 35 1 0 -0.118409 -2.065834 -1.666707 36 1 0 -1.768086 -2.644983 -1.345269 37 1 0 -0.380280 -3.452460 -0.590358 38 1 0 -1.021884 1.245607 -1.335749 39 1 0 -2.693359 0.042001 -2.558011 40 1 0 -5.980457 -1.252088 0.917376 41 1 0 -5.092360 -0.308046 -3.179534 42 1 0 -3.679582 1.979598 2.323132 43 1 0 3.093487 -1.138717 3.230298 44 1 0 -3.112285 4.369845 -1.043883 45 1 0 5.133244 -1.002317 2.253260 46 1 0 3.117558 -0.086810 -1.427007 47 1 0 7.287360 -0.372214 1.241676 48 1 0 5.291508 0.537260 -2.458083 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.443665 0.000000 3 F 8.739495 4.679068 0.000000 4 O 4.529758 4.239931 6.295182 0.000000 5 N 4.971399 3.364269 6.045902 2.987368 0.000000 6 N 2.561287 5.341774 8.681813 3.078528 4.877306 7 N 5.881406 4.490100 6.305261 2.865228 1.348934 8 N 7.040846 4.506675 5.883733 4.817907 2.186573 9 N 9.337229 12.839759 15.725817 9.496424 11.248512 10 C 3.801125 2.864560 5.660975 1.406910 2.463402 11 C 2.835128 3.116199 6.350990 2.386525 3.818284 12 C 3.566403 2.876163 6.369424 2.405995 1.450590 13 C 4.988571 2.363971 4.129162 2.416572 2.826997 14 C 3.955480 4.142303 6.364944 2.813407 5.007472 15 C 1.745184 4.162518 7.820079 2.980675 4.308086 16 C 5.223880 1.351862 3.585107 3.725803 3.282272 17 C 6.218233 3.612206 3.610666 2.754260 3.633902 18 C 2.535436 6.260923 9.941972 4.323015 5.695346 19 C 6.535354 2.337237 2.342459 4.862483 4.317716 20 C 7.372358 4.107578 2.352034 4.143889 4.593487 21 C 5.816710 3.387636 5.775715 4.225113 1.341745 22 C 1.715644 6.011230 10.128631 5.045441 5.829323 23 C 7.479568 3.588638 1.339947 4.991971 4.853102 24 C 3.981716 7.642418 11.095703 5.127986 6.701161 25 C 7.004486 5.000368 6.178371 4.080816 2.086440 26 C 4.699916 8.732224 12.400713 6.495895 7.838805 27 C 4.972769 8.058783 11.022710 4.852891 6.799281 28 C 6.075138 10.007370 13.501704 7.425907 8.884978 29 C 6.290400 9.423660 12.242676 6.034823 7.979845 30 C 6.757122 10.316850 13.429184 7.226948 8.946851 31 C 8.190796 11.715774 14.693840 8.465967 10.209368 32 H 2.790799 2.389853 6.067876 3.303914 4.042617 33 H 3.262329 3.868738 7.410635 2.536034 2.078875 34 H 3.213615 2.282094 6.428695 3.349685 2.061020 35 H 4.399484 4.971906 6.905877 2.506329 5.190182 36 H 4.821649 3.958099 5.430511 3.116322 5.133147 37 H 3.896672 4.679190 7.063103 3.835112 5.915721 38 H 5.154164 4.538857 6.325174 0.973331 2.546423 39 H 6.416751 4.489268 4.494989 2.347119 3.909153 40 H 6.953087 2.580397 2.607905 5.832264 4.986915 41 H 8.324918 5.190477 2.589808 4.773552 5.424137 42 H 5.674883 2.967015 5.830244 4.871695 2.128774 43 H 2.451856 6.818109 11.088879 6.077263 6.626554 44 H 7.960265 6.000048 6.598518 4.684524 3.127160 45 H 4.425869 8.705043 12.639041 6.985083 8.064151 46 H 4.903162 7.434654 10.095541 3.926473 6.132248 47 H 6.776761 10.869259 14.498603 8.465367 9.795586 48 H 7.116482 9.901956 12.361353 6.203982 8.299621 6 7 8 9 10 6 N 0.000000 7 N 5.225484 0.000000 8 N 7.050653 2.254057 0.000000 9 N 7.604592 10.954050 13.047610 0.000000 10 C 3.213088 2.970921 4.412606 10.365442 0.000000 11 C 2.487645 4.469831 5.835275 10.035361 1.555677 12 C 3.591724 2.427260 3.601569 10.453723 1.547684 13 C 4.647712 3.296688 4.152556 11.787965 1.531813 14 C 2.989681 5.403152 6.896728 10.045891 2.546305 15 C 1.295837 4.945027 6.476003 8.859132 2.534030 16 C 5.514803 4.084866 4.244843 12.902067 2.561831 17 C 5.449968 3.622489 4.527446 12.149371 2.551002 18 C 1.380520 6.096447 7.851903 6.853561 4.404489 19 C 6.840029 4.975599 4.704863 14.191391 3.854762 20 C 6.787040 4.591642 4.962436 13.499236 3.842127 21 C 6.102613 2.198848 1.322345 12.514508 3.526353 22 C 2.315463 6.488626 7.944674 7.754134 4.758770 23 C 7.361040 5.161707 5.024913 14.435446 4.321032 24 C 2.459999 6.874036 8.791908 5.378663 5.526399 25 C 6.532888 1.322071 1.355386 12.107375 4.073686 26 C 3.740065 8.066307 9.896873 4.822465 6.813718 27 C 2.839493 6.705698 8.804513 4.823940 5.589504 28 C 4.877669 8.960040 10.879531 3.500237 7.919544 29 C 4.223965 7.753134 9.892983 3.500718 6.890236 30 C 5.069944 8.819255 10.877106 2.586723 7.951790 31 C 6.473751 9.979478 12.063299 1.148864 9.281897 32 H 3.328219 4.935165 5.915154 10.930316 2.141135 33 H 3.035445 2.719749 4.204745 9.483750 2.159271 34 H 3.997116 3.302207 3.914621 11.061428 2.200343 35 H 2.746200 5.336180 7.093538 9.252040 2.809061 36 H 4.029493 5.491249 6.787612 11.006511 2.767620 37 H 3.213384 6.409541 7.849715 10.068270 3.494151 38 H 3.795379 2.055640 4.153744 9.729525 1.936777 39 H 5.211589 3.578863 4.908619 11.434391 2.723696 40 H 7.583216 5.779154 5.186795 15.042434 4.715460 41 H 7.523263 5.206279 5.606910 13.897935 4.717715 42 H 6.402357 3.226230 2.154579 13.071609 3.915678 43 H 3.358244 7.318247 8.671378 7.718413 5.769115 44 H 7.266038 2.101882 2.150591 12.356175 4.912222 45 H 4.093593 8.452718 10.124727 5.627278 7.097967 46 H 2.465111 5.947224 8.107079 5.644224 4.807198 47 H 5.843072 9.913976 11.771049 3.480536 8.900331 48 H 4.858936 7.907063 10.109894 3.480830 7.225711 11 12 13 14 15 11 C 0.000000 12 C 2.543512 0.000000 13 C 2.521115 2.529972 0.000000 14 C 1.530745 3.901844 3.060548 0.000000 15 C 1.507409 2.888741 3.861120 2.489313 0.000000 16 C 3.167722 3.064914 1.393503 3.843160 4.493814 17 C 3.547966 3.660648 1.395459 3.582895 4.888041 18 C 3.670688 4.423974 5.879830 4.268202 2.216314 19 C 4.441539 4.372691 2.449509 4.856578 5.829047 20 C 4.722450 4.816100 2.436658 4.643116 6.144149 21 C 4.798503 2.528298 3.431110 6.003314 5.393613 22 C 3.914230 4.503266 6.160868 4.777394 2.434879 23 C 5.056975 5.074458 2.789219 5.163667 6.512487 24 C 4.938962 5.572518 7.018931 5.308340 3.584812 25 C 5.599163 3.473339 4.013175 6.516541 6.179249 26 C 6.159548 6.714494 8.315683 6.569029 4.720833 27 C 5.221359 5.828952 7.024089 5.353530 4.125247 28 C 7.353724 7.855040 9.420710 7.640991 5.971389 29 C 6.584571 7.110556 8.298007 6.620035 5.510955 30 C 7.535308 8.026982 9.412347 7.662232 6.300454 31 C 8.918862 9.365306 10.720756 8.973309 7.720400 32 H 1.095112 2.807662 2.642909 2.159891 2.117409 33 H 2.858959 1.092778 3.454919 4.188019 2.641141 34 H 2.721727 1.089937 2.896917 4.203820 3.032502 35 H 2.159672 4.170146 3.512005 1.090455 2.734755 36 H 2.170120 4.239194 2.691102 1.092357 3.443185 37 H 2.162470 4.697655 4.010117 1.092028 2.723281 38 H 3.226652 2.447599 2.689551 3.764845 3.746829 39 H 3.733355 3.916131 2.133025 3.574943 4.906727 40 H 5.160004 5.044586 3.426019 5.648938 6.479789 41 H 5.603467 5.735548 3.423531 5.339232 6.998481 42 H 4.941727 2.861251 3.749527 6.229443 5.528427 43 H 4.949128 5.360709 7.157441 5.826405 3.494481 44 H 6.459000 4.456407 4.801307 7.244160 7.036941 45 H 6.336035 6.881550 8.582049 6.867341 4.840817 46 H 4.574443 5.223247 6.173035 4.606078 3.723377 47 H 8.291954 8.761564 10.408481 8.612085 6.867219 48 H 7.055331 7.550598 8.549816 6.957226 6.148305 16 17 18 19 20 16 C 0.000000 17 C 2.373093 0.000000 18 C 6.633943 6.766832 0.000000 19 C 1.383835 2.789399 7.991215 0.000000 20 C 2.755849 1.392027 8.106167 2.427802 0.000000 21 C 3.401944 4.185240 6.869162 4.129171 4.805014 22 C 6.651128 7.245755 1.368317 8.006790 8.520122 23 C 2.362511 2.386247 8.616861 1.386722 1.385420 24 C 7.910416 7.744721 1.475065 9.257488 9.115739 25 C 4.536744 4.157476 7.382050 5.134267 4.790625 26 C 9.124875 9.105016 2.508353 10.486447 10.472222 27 C 8.098705 7.514648 2.483851 9.394201 8.886395 28 C 10.320603 10.098798 3.779064 11.673429 11.477243 29 C 9.421990 8.685667 3.763285 10.699065 10.044659 30 C 10.453333 9.911289 4.266861 11.769673 11.283646 31 C 11.807186 11.136660 5.704704 13.107987 12.497551 32 H 2.766167 3.845493 4.315232 3.985683 4.810233 33 H 4.123008 4.470660 3.658097 5.449121 5.722299 34 H 2.941487 4.209509 4.679802 4.229455 5.209303 35 H 4.554432 3.776685 4.066308 5.571345 4.936632 36 H 3.384604 2.956217 5.333561 4.159843 3.801978 37 H 4.575875 4.588280 4.290171 5.533291 5.539318 38 H 3.965588 2.857032 4.912529 5.016469 4.171183 39 H 3.354548 1.083654 6.545527 3.873012 2.148820 40 H 2.153657 3.872010 8.656236 1.082656 3.413027 41 H 3.838871 2.167467 8.869085 3.400124 1.083191 42 H 3.332213 4.690860 7.095212 3.993800 5.201520 43 H 7.566654 8.280683 2.213386 8.913840 9.543514 44 H 5.411862 4.678281 8.122308 5.882169 5.195172 45 H 9.248177 9.496901 2.735831 10.613428 10.839260 46 H 7.329790 6.549552 2.671906 8.580072 7.909956 47 H 11.256715 11.132218 4.655728 12.618641 12.509510 48 H 9.761612 8.769733 4.633421 10.982714 10.093497 21 22 23 24 25 21 C 0.000000 22 C 6.834818 0.000000 23 C 4.756755 8.825346 0.000000 24 C 7.934996 2.537257 9.767732 0.000000 25 C 2.090779 7.697236 5.222460 8.161394 0.000000 26 C 9.013930 3.023462 11.071435 1.401226 9.320602 27 C 8.107087 3.767308 9.712567 1.400756 7.987026 28 C 10.091666 4.405496 12.173571 2.421835 10.195991 29 C 9.288245 4.948821 10.946946 2.421704 8.988660 30 C 10.215016 5.204443 12.116844 2.791940 10.044539 31 C 11.478080 6.618189 13.393494 4.229799 11.164217 32 H 4.771115 4.231414 4.838111 5.696737 5.926476 33 H 3.246524 3.813427 6.102246 4.692197 3.887508 34 H 2.643398 4.442105 5.187921 5.972033 4.134321 35 H 6.320587 4.866665 5.698268 4.855771 6.510665 36 H 5.984667 5.799193 4.304366 6.370814 6.461696 37 H 6.875898 4.680783 5.930970 5.328116 7.536595 38 H 3.770874 5.615550 5.062332 5.617657 3.252588 39 H 4.680034 7.214852 3.372746 7.352106 4.241546 40 H 4.581345 8.523797 2.162816 9.986456 5.832551 41 H 5.641723 9.387726 2.141175 9.780077 5.305153 42 H 1.081181 6.860301 4.878710 8.275328 3.151695 43 H 7.554011 1.079866 9.795920 2.942298 8.482118 44 H 3.134991 8.546122 5.757634 8.772895 1.080450 45 H 9.153958 2.727337 11.316987 2.161811 9.682083 46 H 7.466411 4.030618 8.801196 2.146214 7.232157 47 H 10.963531 5.069711 13.168492 3.406369 11.129327 48 H 9.621910 5.891241 11.098598 3.406503 9.098812 26 27 28 29 30 26 C 0.000000 27 C 2.416398 0.000000 28 C 1.385708 2.791305 0.000000 29 C 2.790466 1.386779 2.428149 0.000000 30 C 2.407531 2.408027 1.400187 1.399137 0.000000 31 C 3.721547 3.722672 2.455476 2.455469 1.437859 32 H 6.806721 6.149139 8.075989 7.528016 8.390310 33 H 5.787854 4.977468 6.888796 6.221564 7.074548 34 H 7.000020 6.443326 8.233430 7.764704 8.569644 35 H 6.179616 4.647443 7.117807 5.830458 6.967401 36 H 7.650293 6.337295 8.705344 7.571749 8.670267 37 H 6.464295 5.522469 7.555027 6.762603 7.684138 38 H 6.953179 5.265959 7.816210 6.355466 7.555443 39 H 8.742263 6.942972 9.628038 8.021978 9.307513 40 H 11.157323 10.229850 12.392736 11.561620 12.577227 41 H 11.161173 9.420062 12.092342 10.499146 11.790924 42 H 9.285316 8.607878 10.442757 9.843949 10.695793 43 H 2.916640 4.305610 4.248129 5.304125 5.279067 44 H 9.938245 8.455105 10.712656 9.347771 10.441772 45 H 1.084559 3.403863 2.134011 3.874900 3.386252 46 H 3.394073 1.083578 3.874796 2.149065 3.394963 47 H 2.149444 3.875380 1.084110 3.408707 2.156477 48 H 3.874643 2.150666 3.408598 1.084206 2.155024 31 32 33 34 35 31 C 0.000000 32 H 9.799164 0.000000 33 H 8.400669 3.329894 0.000000 34 H 9.948721 2.563155 1.782851 0.000000 35 H 8.215218 3.061733 4.265336 4.697988 0.000000 36 H 9.953575 2.504480 4.745912 4.522578 1.777687 37 H 8.995557 2.488806 4.908553 4.832260 1.774777 38 H 8.736147 4.038595 2.563265 3.505111 3.448397 39 H 10.464153 4.299005 4.512475 4.669378 3.444961 40 H 13.942067 4.520975 6.127671 4.696071 6.457807 41 H 12.940598 5.784399 6.577012 6.216811 5.488046 42 H 12.005619 4.678726 3.638211 2.535528 6.705690 43 H 6.621245 5.167845 4.628067 5.203827 5.929290 44 H 11.473321 6.866965 4.776788 5.186076 7.125248 45 H 4.587317 6.828832 5.988284 7.001098 6.639057 46 H 4.601612 5.586486 4.478595 5.945721 3.800720 47 H 2.673541 8.952627 7.781495 9.072270 8.134646 48 H 2.673034 8.063306 6.710851 8.307051 6.055541 36 37 38 39 40 36 H 0.000000 37 H 1.774236 0.000000 38 H 3.961515 4.799906 0.000000 39 H 3.089783 4.629605 2.395083 0.000000 40 H 4.980340 6.202974 5.991870 4.955602 0.000000 41 H 4.458318 6.228552 4.730979 2.502805 4.297045 42 H 6.204654 6.991500 4.581431 5.343452 4.208797 43 H 6.843942 5.658434 6.593183 8.269595 9.364771 44 H 7.148812 8.298071 3.770388 4.604163 6.609015 45 H 7.954629 6.669956 7.471262 9.246332 11.196488 46 H 5.515474 4.925693 4.349556 5.921361 9.467200 47 H 9.688079 8.463863 8.848955 10.687561 13.300915 48 H 7.823228 7.181604 6.451380 8.000836 11.901794 41 42 43 44 45 41 H 0.000000 42 H 6.124426 0.000000 43 H 10.429960 7.511411 0.000000 44 H 5.510387 4.167961 9.334050 0.000000 45 H 11.600011 9.303902 2.265793 10.378826 0.000000 46 H 8.397800 8.033349 4.774681 7.669387 4.294824 47 H 13.145672 11.268291 4.704329 11.656051 2.461818 48 H 10.443168 10.267464 6.324387 9.344111 4.959043 46 47 48 46 H 0.000000 47 H 4.958889 0.000000 48 H 2.485687 4.301022 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2893663 0.0617464 0.0598679 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3108.0819952232 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : TetraHydroFuran, Eps= 7.425700 Eps(inf)= 1.974025 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-44069.chk" B after Tr= -0.000430 -0.000137 0.000228 Rot= 1.000000 0.000004 0.000012 0.000010 Ang= 0.00 deg. ExpMin= 1.17D-01 ExpMax= 2.19D+04 ExpMxC= 3.30D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 1009 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 1009 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 41181075. Iteration 1 A*A^-1 deviation from unit magnitude is 4.22D-15 for 241. Iteration 1 A*A^-1 deviation from orthogonality is 2.46D-15 for 1310 824. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 1909. Iteration 1 A^-1*A deviation from orthogonality is 3.00D-15 for 2396 726. Error on total polarization charges = 0.00945 SCF Done: E(RM062X) = -1794.87981376 A.U. after 10 cycles NFock= 10 Conv=0.79D-08 -V/T= 2.0070 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000024071 0.000008411 -0.000002692 2 9 -0.000000183 -0.000000975 -0.000000687 3 9 -0.000002455 0.000003282 0.000000368 4 8 -0.000000291 0.000002958 -0.000001396 5 7 0.000067139 0.000061489 0.000055899 6 7 -0.000005090 0.000012899 0.000006774 7 7 -0.000015669 -0.000011055 -0.000005907 8 7 0.000000943 0.000002301 0.000005985 9 7 0.020421331 0.005821277 -0.009574382 10 6 0.000006251 0.000002773 -0.000006547 11 6 0.000005155 0.000016064 -0.000006771 12 6 -0.000033102 -0.000040062 -0.000009629 13 6 -0.000005734 0.000023717 0.000013567 14 6 0.000013079 0.000009277 -0.000007045 15 6 -0.000011527 -0.000048613 0.000024969 16 6 0.000000237 0.000001514 0.000001488 17 6 0.000000383 -0.000004030 -0.000000840 18 6 0.000003441 -0.000047435 0.000019217 19 6 0.000000645 -0.000003884 -0.000000363 20 6 -0.000002820 0.000010578 0.000002529 21 6 -0.000042592 -0.000049804 -0.000041147 22 6 0.000002774 0.000022020 -0.000014632 23 6 0.000003243 -0.000007773 -0.000001090 24 6 0.000054354 0.000014927 -0.000033950 25 6 -0.000001609 -0.000000613 0.000004272 26 6 -0.000093963 -0.000018862 -0.000000531 27 6 -0.000057613 -0.000034270 0.000062607 28 6 0.000007485 0.000076001 -0.000240048 29 6 0.000210249 -0.000003099 0.000141894 30 6 -0.000510961 -0.000142845 0.000234658 31 6 -0.019983800 -0.005690247 0.009367545 32 1 -0.000016937 -0.000004529 -0.000017634 33 1 -0.000000808 0.000002833 -0.000002564 34 1 0.000013000 -0.000004128 0.000003585 35 1 -0.000004302 0.000004322 -0.000003949 36 1 -0.000002241 -0.000007611 0.000002927 37 1 0.000005448 0.000002324 -0.000004461 38 1 -0.000006468 -0.000001630 -0.000002732 39 1 0.000001857 -0.000005841 -0.000000280 40 1 -0.000001008 0.000002787 0.000000285 41 1 0.000000174 -0.000001765 -0.000000205 42 1 0.000019360 0.000018121 0.000021305 43 1 0.000000525 -0.000004374 -0.000004943 44 1 0.000000053 0.000001535 0.000006137 45 1 -0.000011493 0.000001289 0.000006339 46 1 -0.000008719 0.000005346 0.000007051 47 1 0.000006390 -0.000004628 -0.000000171 48 1 -0.000000062 0.000010027 -0.000004805 ------------------------------------------------------------------- Cartesian Forces: Max 0.020421331 RMS 0.002716447 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.023292886 RMS 0.001445050 Search for a local minimum. Step number 100 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 63 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 -1 0 0 0 -1 0 0 -1 ITU= 0 -1 -1 0 0 -1 0 -1 0 0 -1 -1 0 -1 0 0 -1 -1 0 0 ITU= -1 0 -1 -1 0 0 -1 0 0 -1 -1 -1 0 -1 0 0 -1 -1 0 -1 ITU= -1 0 0 0 0 0 -1 0 0 0 0 0 -1 1 1 0 1 0 0 0 Use linear search instead of GDIIS. Skip linear search -- no minimum in search direction. Steepest descent instead of Quadratic search. Steepest descent step scaled to max of 0.05000. Iteration 1 RMS(Cart)= 0.00313483 RMS(Int)= 0.00000015 Iteration 2 RMS(Cart)= 0.00000031 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29792 -0.00001 0.00000 -0.00002 -0.00002 3.29789 R2 3.24210 0.00002 0.00000 0.00005 0.00005 3.24214 R3 2.55465 -0.00000 0.00000 -0.00000 -0.00000 2.55465 R4 2.53213 0.00000 0.00000 0.00000 0.00000 2.53214 R5 2.65867 0.00000 0.00000 0.00000 0.00000 2.65868 R6 1.83933 -0.00000 0.00000 -0.00000 -0.00000 1.83933 R7 2.54912 -0.00000 0.00000 -0.00000 -0.00000 2.54912 R8 2.74122 0.00000 0.00000 0.00001 0.00001 2.74122 R9 2.53553 -0.00000 0.00000 -0.00000 -0.00000 2.53553 R10 2.44878 0.00001 0.00000 0.00003 0.00003 2.44881 R11 2.60880 0.00001 0.00000 0.00002 0.00002 2.60883 R12 2.49835 0.00000 0.00000 0.00000 0.00000 2.49835 R13 2.49887 0.00000 0.00000 0.00000 0.00000 2.49887 R14 2.56131 -0.00000 0.00000 -0.00000 -0.00000 2.56131 R15 2.17104 0.02329 0.00000 0.05000 0.05000 2.22104 R16 2.93980 0.00000 0.00000 0.00000 0.00000 2.93981 R17 2.92470 -0.00000 0.00000 -0.00000 -0.00000 2.92470 R18 2.89471 -0.00000 0.00000 -0.00000 -0.00000 2.89471 R19 2.89269 -0.00000 0.00000 -0.00000 -0.00000 2.89269 R20 2.84859 0.00000 0.00000 0.00001 0.00001 2.84859 R21 2.06946 0.00000 0.00000 0.00000 0.00000 2.06946 R22 2.06505 -0.00000 0.00000 -0.00000 -0.00000 2.06505 R23 2.05968 -0.00000 0.00000 -0.00000 -0.00000 2.05968 R24 2.63334 0.00000 0.00000 0.00000 0.00000 2.63334 R25 2.63704 -0.00000 0.00000 -0.00000 -0.00000 2.63703 R26 2.06066 -0.00000 0.00000 -0.00000 -0.00000 2.06066 R27 2.06425 0.00000 0.00000 0.00000 0.00000 2.06426 R28 2.06363 0.00000 0.00000 0.00000 0.00000 2.06363 R29 2.61507 0.00000 0.00000 0.00000 0.00000 2.61507 R30 2.63055 0.00000 0.00000 0.00000 0.00000 2.63055 R31 2.04781 0.00000 0.00000 0.00000 0.00000 2.04781 R32 2.58574 -0.00001 0.00000 -0.00002 -0.00002 2.58573 R33 2.78747 0.00004 0.00000 0.00009 0.00009 2.78756 R34 2.62053 -0.00000 0.00000 -0.00000 -0.00000 2.62053 R35 2.04592 0.00000 0.00000 0.00000 0.00000 2.04592 R36 2.61807 -0.00000 0.00000 -0.00000 -0.00000 2.61806 R37 2.04693 0.00000 0.00000 0.00000 0.00000 2.04693 R38 2.04314 -0.00000 0.00000 -0.00000 -0.00000 2.04314 R39 2.04065 -0.00000 0.00000 -0.00001 -0.00001 2.04065 R40 2.64793 -0.00007 0.00000 -0.00015 -0.00015 2.64778 R41 2.64705 -0.00007 0.00000 -0.00015 -0.00015 2.64690 R42 2.04175 0.00000 0.00000 0.00000 0.00000 2.04175 R43 2.61861 0.00009 0.00000 0.00019 0.00019 2.61880 R44 2.04952 0.00001 0.00000 0.00002 0.00002 2.04954 R45 2.62063 0.00009 0.00000 0.00019 0.00019 2.62082 R46 2.04767 0.00000 0.00000 0.00001 0.00001 2.04767 R47 2.64597 -0.00017 0.00000 -0.00037 -0.00037 2.64560 R48 2.04867 0.00001 0.00000 0.00001 0.00001 2.04868 R49 2.64398 -0.00018 0.00000 -0.00038 -0.00038 2.64361 R50 2.04885 0.00001 0.00000 0.00001 0.00001 2.04887 R51 2.71716 0.00050 0.00000 0.00107 0.00107 2.71823 A1 1.56070 -0.00000 0.00000 -0.00001 -0.00001 1.56069 A2 1.87652 -0.00000 0.00000 -0.00000 -0.00000 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-0.00001 -0.00001 -0.00421 D121 0.00276 -0.00000 0.00000 -0.00001 -0.00001 0.00276 D122 3.14114 0.00000 0.00000 0.00000 0.00000 3.14115 D123 -3.14031 -0.00000 0.00000 -0.00001 -0.00001 -3.14032 D124 -0.00193 -0.00000 0.00000 -0.00000 -0.00000 -0.00193 Item Value Threshold Converged? Maximum Force 0.023293 0.000002 NO RMS Force 0.001445 0.000001 NO Maximum Displacement 0.044290 0.000006 NO RMS Displacement 0.003135 0.000004 NO Predicted change in Energy=-7.341558D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.755173 -1.548468 2.614098 2 9 0 -3.557004 -0.926753 1.739731 3 9 0 -6.938003 -0.987704 -1.494280 4 8 0 -0.783891 0.308832 -1.220033 5 7 0 -2.205356 2.003352 0.788059 6 7 0 1.568728 -1.036980 0.239931 7 7 0 -1.993909 2.744671 -0.318901 8 7 0 -3.830716 3.465888 0.770482 9 7 0 8.711358 0.776920 -1.742857 10 6 0 -1.507165 -0.179086 -0.116307 11 6 0 -0.867478 -1.537923 0.289277 12 6 0 -1.389290 0.832775 1.048840 13 6 0 -2.976575 -0.397487 -0.489920 14 6 0 -0.780009 -2.487237 -0.908358 15 6 0 0.497896 -1.349183 0.899539 16 6 0 -3.935334 -0.765681 0.451922 17 6 0 -3.419939 -0.236225 -1.803208 18 6 0 2.667855 -0.930891 1.068503 19 6 0 -5.270414 -0.970203 0.150702 20 6 0 -4.751323 -0.432331 -2.159159 21 6 0 -3.309324 2.436221 1.415879 22 6 0 2.413803 -1.170422 2.391511 23 6 0 -5.651810 -0.796034 -1.171116 24 6 0 3.972771 -0.573734 0.480626 25 6 0 -2.992519 3.610399 -0.284796 26 6 0 5.155916 -0.654596 1.226841 27 6 0 4.033822 -0.144916 -0.851398 28 6 0 6.372994 -0.307026 0.662589 29 6 0 5.246755 0.203319 -1.426688 30 6 0 6.419767 0.124129 -0.668536 31 6 0 7.680838 0.483444 -1.259863 32 1 0 -1.519962 -1.971853 1.054287 33 1 0 -0.344910 1.142810 1.134354 34 1 0 -1.720778 0.404168 1.994553 35 1 0 -0.118982 -2.066068 -1.666483 36 1 0 -1.768715 -2.645119 -1.345140 37 1 0 -0.381004 -3.452667 -0.590135 38 1 0 -1.022276 1.245409 -1.335651 39 1 0 -2.693762 0.041840 -2.557962 40 1 0 -5.981139 -1.251820 0.917322 41 1 0 -5.092762 -0.308053 -3.179589 42 1 0 -3.679993 1.979730 2.323167 43 1 0 3.092660 -1.139082 3.230723 44 1 0 -3.112485 4.369788 -1.043946 45 1 0 5.132553 -1.002741 2.253746 46 1 0 3.117287 -0.087048 -1.426517 47 1 0 7.286788 -0.372591 1.242237 48 1 0 5.291463 0.537043 -2.457294 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.443638 0.000000 3 F 8.739461 4.679069 0.000000 4 O 4.529773 4.239933 6.295181 0.000000 5 N 4.971376 3.364245 6.045943 2.987372 0.000000 6 N 2.561282 5.341786 8.681842 3.078558 4.877271 7 N 5.881409 4.490053 6.305252 2.865221 1.348934 8 N 7.040814 4.506623 5.883779 4.817914 2.186576 9 N 9.364368 12.866376 15.750498 9.521145 11.273169 10 C 3.801117 2.864563 5.660978 1.406912 2.463409 11 C 2.835119 3.116231 6.350991 2.386527 3.818289 12 C 3.566381 2.876152 6.369444 2.405994 1.450593 13 C 4.988549 2.363971 4.129165 2.416571 2.827018 14 C 3.955473 4.142365 6.364966 2.813389 5.007478 15 C 1.745170 4.162522 7.820079 2.980701 4.308073 16 C 5.223851 1.351861 3.585110 3.725803 3.282279 17 C 6.218210 3.612206 3.610669 2.754257 3.633948 18 C 2.535472 6.260945 9.942011 4.323062 5.695316 19 C 6.535320 2.337236 2.342461 4.862483 4.317734 20 C 7.372330 4.107578 2.352036 4.143887 4.593538 21 C 5.816666 3.387598 5.775777 4.225119 1.341744 22 C 1.715668 6.011217 10.128624 5.045462 5.829282 23 C 7.479534 3.588638 1.339949 4.991970 4.853140 24 C 3.981802 7.642479 11.095792 5.128060 6.701130 25 C 7.004477 5.000310 6.178369 4.080815 2.086443 26 C 4.700004 8.732245 12.400739 6.495898 7.838721 27 C 4.972843 8.058900 11.022910 4.853055 6.799281 28 C 6.075318 10.007455 13.501779 7.425938 8.884914 29 C 6.290550 9.423876 12.243015 6.035108 7.979924 30 C 6.757285 10.316980 13.429373 7.227099 8.946838 31 C 8.191525 11.716454 14.694547 8.466623 10.209845 32 H 2.790790 2.389897 6.067858 3.303915 4.042635 33 H 3.262331 3.868737 7.410646 2.536013 2.078873 34 H 3.213558 2.282107 6.428740 3.349688 2.061027 35 H 4.399481 4.971954 6.905908 2.506306 5.190174 36 H 4.821641 3.958180 5.430543 3.116305 5.133174 37 H 3.896663 4.679262 7.063126 3.835096 5.915726 38 H 5.154182 4.538844 6.325170 0.973330 2.546428 39 H 6.416731 4.489267 4.494992 2.347114 3.909210 40 H 6.953053 2.580398 2.607905 5.832264 4.986921 41 H 8.324889 5.190477 2.589808 4.773550 5.424199 42 H 5.674815 2.967013 5.830368 4.871712 2.128772 43 H 2.451871 6.818077 11.088857 6.077280 6.626498 44 H 7.960265 5.999983 6.598493 4.684519 3.127162 45 H 4.425961 8.705078 12.639076 6.985104 8.064102 46 H 4.903255 7.434809 10.095772 3.926645 6.132263 47 H 6.776924 10.869334 14.498675 8.465399 9.795519 48 H 7.116622 9.902176 12.361718 6.204258 8.299679 6 7 8 9 10 6 N 0.000000 7 N 5.225471 0.000000 8 N 7.050624 2.254056 0.000000 9 N 7.631438 10.977360 13.071000 0.000000 10 C 3.213099 2.970912 4.412610 10.391238 0.000000 11 C 2.487665 4.469825 5.835277 10.061917 1.555678 12 C 3.591683 2.427266 3.601573 10.479494 1.547684 13 C 4.647731 3.296670 4.152570 11.813419 1.531813 14 C 2.989712 5.403135 6.896740 10.071601 2.546303 15 C 1.295853 4.945031 6.475990 8.886143 2.534036 16 C 5.514820 4.084834 4.244832 12.928090 2.561832 17 C 5.449993 3.622495 4.527500 12.173680 2.551001 18 C 1.380532 6.096449 7.851873 6.880719 4.404518 19 C 6.840050 4.975570 4.704865 14.217171 3.854764 20 C 6.787067 4.591647 4.962502 13.523290 3.842127 21 C 6.102570 2.198845 1.322347 12.539047 3.526358 22 C 2.315439 6.488621 7.944629 7.781025 4.758770 23 C 7.361065 5.161696 5.024954 14.460349 4.321033 24 C 2.460072 6.874032 8.791870 5.405771 5.526461 25 C 6.532874 1.322071 1.355385 12.129934 4.073680 26 C 3.740070 8.066246 9.896777 4.848661 6.813721 27 C 2.839625 6.705729 8.804508 4.850136 5.589639 28 C 4.877750 8.959980 10.879441 3.525487 7.919593 29 C 4.224197 7.753249 9.893048 3.525969 6.890483 30 C 5.070115 8.819265 10.877065 2.613750 7.951928 31 C 6.474485 9.979944 12.063712 1.175323 9.282567 32 H 3.328238 4.935166 5.915163 10.957175 2.141137 33 H 3.035372 2.719761 4.204752 9.509375 2.159259 34 H 3.997056 3.302214 3.914629 11.087680 2.200352 35 H 2.746234 5.336154 7.093540 9.277032 2.809056 36 H 4.029527 5.491239 6.787644 11.031793 2.767626 37 H 3.213410 6.409526 7.849726 10.094019 3.494149 38 H 3.795400 2.055635 4.153752 9.753407 1.936776 39 H 5.211610 3.578894 4.908697 11.457814 2.723692 40 H 7.583238 5.779116 5.186776 15.068570 4.715463 41 H 7.523290 5.206299 5.607000 13.921031 4.717715 42 H 6.402303 3.226226 2.154580 13.096752 3.915700 43 H 3.358218 7.318233 8.671313 7.744504 5.769106 44 H 7.266033 2.101882 2.150590 12.377417 4.912212 45 H 4.093589 8.452695 10.124668 5.652246 7.097986 46 H 2.465249 5.947249 8.107090 5.669228 4.807356 47 H 5.843136 9.913920 11.770955 3.501651 8.900376 48 H 4.859149 7.907148 10.109937 3.501948 7.225953 11 12 13 14 15 11 C 0.000000 12 C 2.543507 0.000000 13 C 2.521117 2.529980 0.000000 14 C 1.530745 3.901836 3.060563 0.000000 15 C 1.507411 2.888720 3.861123 2.489317 0.000000 16 C 3.167736 3.064916 1.393504 3.843202 4.493815 17 C 3.547953 3.660666 1.395459 3.582882 4.888042 18 C 3.670730 4.423950 5.879863 4.268250 2.216357 19 C 4.441549 4.372700 2.449510 4.856619 5.829047 20 C 4.722439 4.816120 2.436659 4.643111 6.144148 21 C 4.798506 2.528297 3.431135 6.003328 5.393590 22 C 3.914236 4.503230 6.160864 4.777402 2.434879 23 C 5.056973 5.074475 2.789221 5.163687 6.512486 24 C 4.939057 5.572507 7.019005 5.308454 3.584908 25 C 5.599159 3.473345 4.013164 6.516533 6.179248 26 C 6.159591 6.714438 8.315694 6.569083 4.720882 27 C 5.221528 5.828973 7.024253 5.353754 4.125386 28 C 7.353836 7.855024 9.420770 7.641115 5.971517 29 C 6.584854 7.110664 8.298292 6.620395 5.511193 30 C 7.535501 8.027013 9.412504 7.662475 6.300640 31 C 8.919611 9.365861 10.721441 8.974097 7.721152 32 H 1.095112 2.807676 2.642900 2.159891 2.117408 33 H 2.858944 1.092778 3.454915 4.187986 2.641116 34 H 2.721728 1.089936 2.896943 4.203828 3.032460 35 H 2.159672 4.170126 3.512022 1.090455 2.734763 36 H 2.170123 4.239204 2.691129 1.092358 3.443190 37 H 2.162468 4.697647 4.010131 1.092028 2.723277 38 H 3.226653 2.447603 2.689545 3.764827 3.746853 39 H 3.733327 3.916151 2.133023 3.574895 4.906724 40 H 5.160021 5.044592 3.426021 5.648993 6.479791 41 H 5.603449 5.735573 3.423532 5.339211 6.998478 42 H 4.941744 2.861248 3.749589 6.229483 5.528394 43 H 4.949128 5.360663 7.157426 5.826412 3.494475 44 H 6.458993 4.456413 4.801284 7.244144 7.036947 45 H 6.336081 6.881522 8.582073 6.867388 4.840861 46 H 4.574641 5.223284 6.173227 4.606333 3.723537 47 H 8.292056 8.761544 10.408535 8.612200 6.867330 48 H 7.055614 7.550688 8.550109 6.957603 6.148533 16 17 18 19 20 16 C 0.000000 17 C 2.373093 0.000000 18 C 6.633971 6.766870 0.000000 19 C 1.383836 2.789399 7.991247 0.000000 20 C 2.755850 1.392028 8.106206 2.427802 0.000000 21 C 3.401952 4.185298 6.869118 4.129197 4.805085 22 C 6.651117 7.245753 1.368308 8.006779 8.520118 23 C 2.362512 2.386247 8.616897 1.386722 1.385420 24 C 7.910486 7.744803 1.475116 9.257565 9.115826 25 C 4.536709 4.157497 7.382044 5.134236 4.790646 26 C 9.124893 9.105027 2.508357 10.486469 10.472239 27 C 8.098855 7.514841 2.483877 9.394367 8.886598 28 C 10.320678 10.098847 3.779158 11.673508 11.477299 29 C 9.422255 8.685997 3.763394 10.699353 10.045005 30 C 10.453484 9.911466 4.266992 11.769837 11.283832 31 C 11.807878 11.137342 5.705404 13.108688 12.498240 32 H 2.766173 3.845464 4.315277 3.985682 4.810203 33 H 4.123009 4.470661 3.658050 5.449127 5.722305 34 H 2.941516 4.209542 4.679749 4.229492 5.209344 35 H 4.554469 3.776683 4.066354 5.571385 4.936640 36 H 3.384665 2.956203 5.333611 4.159902 3.801974 37 H 4.575920 4.588264 4.290218 5.533336 5.539310 38 H 3.965578 2.857033 4.912567 5.016459 4.171183 39 H 3.354548 1.083654 6.545563 3.873012 2.148822 40 H 2.153658 3.872010 8.656266 1.082656 3.413026 41 H 3.838872 2.167468 8.869126 3.400124 1.083191 42 H 3.332272 4.690955 7.095145 3.993889 5.201638 43 H 7.566628 8.280674 2.213367 8.913813 9.543500 44 H 5.411815 4.678286 8.122313 5.882120 5.195174 45 H 9.248207 9.496923 2.735817 10.613462 10.839285 46 H 7.329975 6.549769 2.671926 8.580274 7.910183 47 H 11.256783 11.132266 4.655795 12.618713 12.509564 48 H 9.761886 8.770080 4.633508 10.983018 10.093865 21 22 23 24 25 21 C 0.000000 22 C 6.834758 0.000000 23 C 4.756811 8.825338 0.000000 24 C 7.934950 2.537302 9.767816 0.000000 25 C 2.090778 7.697220 5.222456 8.161379 0.000000 26 C 9.013832 3.023528 11.071456 1.401145 9.320527 27 C 8.107071 3.767305 9.712757 1.400679 7.987046 28 C 10.091588 4.405658 12.173641 2.421841 10.195911 29 C 9.288300 4.948882 10.947271 2.421713 8.988757 30 C 10.214978 5.204566 12.117024 2.792021 10.044525 31 C 11.478527 6.618872 13.394194 4.230448 11.164639 32 H 4.771130 4.231426 4.838092 5.696836 5.926475 33 H 3.246524 3.813395 6.102253 4.692148 3.887521 34 H 2.643403 4.442034 5.187963 5.971999 4.134329 35 H 6.320589 4.866672 5.698295 4.855881 6.510649 36 H 5.984707 5.799203 4.304396 6.370927 6.461697 37 H 6.875910 4.680790 5.930989 5.328239 7.536587 38 H 3.770880 5.615569 5.062326 5.617708 3.252588 39 H 4.680105 7.214851 3.372747 7.352184 4.241598 40 H 4.581353 8.523784 2.162815 9.986532 5.832504 41 H 5.641809 9.387723 2.141174 9.780166 5.305197 42 H 1.081181 6.860210 4.878826 8.275261 3.151694 43 H 7.553929 1.079864 9.795898 2.942320 8.482090 44 H 3.134990 8.546119 5.757609 8.772889 1.080450 45 H 9.153893 2.727398 11.317018 2.161734 9.682048 46 H 7.466420 4.030624 8.801417 2.146139 7.232176 47 H 10.963447 5.069848 13.168557 3.406350 11.129250 48 H 9.621948 5.891288 11.098945 3.406486 9.098881 26 27 28 29 30 26 C 0.000000 27 C 2.416183 0.000000 28 C 1.385808 2.791086 0.000000 29 C 2.790248 1.386878 2.427745 0.000000 30 C 2.407527 2.408019 1.399992 1.398937 0.000000 31 C 3.722104 3.723224 2.455834 2.455822 1.438427 32 H 6.806783 6.149297 8.076128 7.528285 8.390505 33 H 5.787772 4.977423 6.888746 6.221599 7.074530 34 H 6.999949 6.443319 8.233412 7.764776 8.569653 35 H 6.179654 4.647685 7.117904 5.830845 6.967647 36 H 7.650345 6.337526 8.705463 7.572124 8.670512 37 H 6.464370 5.522695 7.555187 6.762966 7.684406 38 H 6.953160 5.266084 7.816204 6.355705 7.555549 39 H 8.742265 6.943172 9.628070 8.022323 9.307692 40 H 11.157350 10.230007 12.392826 11.561895 12.577387 41 H 11.161188 9.420278 12.092390 10.499513 11.791119 42 H 9.285198 8.607842 10.442669 9.843977 10.695733 43 H 2.916727 4.305562 4.248320 5.304115 5.279164 44 H 9.938177 8.455136 10.712571 9.347879 10.441762 45 H 1.084567 3.403673 2.134127 3.874689 3.386221 46 H 3.393881 1.083582 3.874582 2.149174 3.394924 47 H 2.149507 3.875168 1.084117 3.408308 2.156272 48 H 3.874432 2.150728 3.408201 1.084214 2.154814 31 32 33 34 35 31 C 0.000000 32 H 9.799923 0.000000 33 H 8.401170 3.329908 0.000000 34 H 9.949266 2.563183 1.782848 0.000000 35 H 8.215993 3.061733 4.265282 4.697979 0.000000 36 H 9.954357 2.504479 4.745895 4.522610 1.777689 37 H 8.996377 2.488807 4.908520 4.832265 1.774778 38 H 8.736734 4.038597 2.563254 3.505117 3.448372 39 H 10.464817 4.298965 4.512475 4.669408 3.444924 40 H 13.942771 4.520985 6.127678 4.696105 6.457858 41 H 12.941277 5.784361 6.577021 6.216855 5.488041 42 H 12.006059 4.678761 3.638199 2.535529 6.705713 43 H 6.621883 5.167849 4.628032 5.203741 5.929298 44 H 11.473714 6.866958 4.776803 5.186084 7.125226 45 H 4.587805 6.828897 5.988241 7.001051 6.639087 46 H 4.602090 5.586677 4.478551 5.945745 3.800992 47 H 2.673682 8.952755 7.781446 9.072243 8.134737 48 H 2.673168 8.063577 6.710856 8.307113 6.055946 36 37 38 39 40 36 H 0.000000 37 H 1.774235 0.000000 38 H 3.961498 4.799890 0.000000 39 H 3.089724 4.629554 2.395097 0.000000 40 H 4.980415 6.203037 5.991857 4.955602 0.000000 41 H 4.458292 6.228526 4.730984 2.502807 4.297044 42 H 6.204731 6.991537 4.581445 5.343546 4.208870 43 H 6.843949 5.658442 6.593198 8.269590 9.364740 44 H 7.148800 8.298056 3.770385 4.604205 6.608950 45 H 7.954677 6.670015 7.471269 9.246344 11.196527 46 H 5.515737 4.925947 4.349676 5.921576 9.467398 47 H 9.688191 8.464011 8.848954 10.687593 13.300996 48 H 7.823628 7.181987 6.451602 8.001199 11.902084 41 42 43 44 45 41 H 0.000000 42 H 6.124557 0.000000 43 H 10.429949 7.511290 0.000000 44 H 5.510414 4.167960 9.334038 0.000000 45 H 11.600034 9.303812 2.265885 10.378800 0.000000 46 H 8.398035 8.033351 4.774649 7.669407 4.294663 47 H 13.145721 11.268191 4.704498 11.655972 2.461904 48 H 10.443564 10.267482 6.324371 9.344187 4.958839 46 47 48 46 H 0.000000 47 H 4.958682 0.000000 48 H 2.485766 4.300614 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2892192 0.0617001 0.0598206 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3107.2093802354 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : TetraHydroFuran, Eps= 7.425700 Eps(inf)= 1.974025 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-44069.chk" B after Tr= 0.000426 0.000152 -0.000216 Rot= 1.000000 -0.000008 -0.000012 -0.000010 Ang= -0.00 deg. ExpMin= 1.17D-01 ExpMax= 2.19D+04 ExpMxC= 3.30D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 1009 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 1009 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= 41270043. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 239. Iteration 1 A*A^-1 deviation from orthogonality is 2.66D-15 for 3493 808. Iteration 1 A^-1*A deviation from unit magnitude is 4.00D-15 for 731. Iteration 1 A^-1*A deviation from orthogonality is 2.00D-15 for 1472 492. Error on total polarization charges = 0.00946 SCF Done: E(RM062X) = -1794.87932409 A.U. after 10 cycles NFock= 10 Conv=0.84D-08 -V/T= 2.0070 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000034719 0.000020231 0.000005521 2 9 0.000002123 -0.000001541 -0.000000237 3 9 0.000002280 0.000003719 0.000001590 4 8 0.000002932 -0.000002645 0.000003512 5 7 0.000066473 0.000055962 0.000056026 6 7 -0.000000084 0.000022496 -0.000009661 7 7 -0.000012940 -0.000010957 -0.000008346 8 7 0.000002447 -0.000002380 0.000007572 9 7 -0.035998467 -0.010245567 0.016874227 10 6 0.000005328 0.000009042 -0.000008380 11 6 0.000001254 0.000014487 -0.000008584 12 6 -0.000033402 -0.000034194 -0.000011956 13 6 -0.000006785 0.000020220 0.000015327 14 6 0.000017551 0.000005201 -0.000007197 15 6 0.000020406 -0.000036474 -0.000009361 16 6 -0.000001954 0.000002376 0.000000885 17 6 0.000000836 -0.000004733 -0.000002449 18 6 0.000022747 -0.000035867 -0.000046420 19 6 0.000001783 -0.000003662 0.000000144 20 6 -0.000001146 0.000010774 0.000002068 21 6 -0.000044422 -0.000045164 -0.000037437 22 6 -0.000014113 0.000008969 0.000028936 23 6 -0.000000904 -0.000007880 -0.000001594 24 6 -0.000102318 -0.000024840 0.000041356 25 6 0.000000008 -0.000001061 0.000003703 26 6 0.000168256 0.000021680 -0.000006817 27 6 0.000103826 0.000042229 -0.000119593 28 6 -0.000012263 -0.000137413 0.000418391 29 6 -0.000375025 0.000037725 -0.000243260 30 6 0.000900046 0.000256022 -0.000415844 31 6 0.035224492 0.010032220 -0.016513242 32 1 -0.000015711 -0.000004200 -0.000017170 33 1 -0.000000248 0.000005048 -0.000002109 34 1 0.000010525 -0.000004084 0.000004042 35 1 -0.000004878 0.000004711 -0.000004705 36 1 -0.000000720 -0.000005438 0.000005412 37 1 0.000004976 0.000002203 -0.000005212 38 1 -0.000007445 0.000001259 -0.000003158 39 1 0.000001056 -0.000005378 -0.000000740 40 1 -0.000000740 0.000002686 0.000000388 41 1 0.000000478 -0.000001470 0.000000012 42 1 0.000018230 0.000017482 0.000020817 43 1 0.000002248 -0.000006172 0.000003026 44 1 0.000000121 0.000001328 0.000006054 45 1 0.000018459 0.000010637 -0.000010331 46 1 0.000012276 0.000011890 -0.000009041 47 1 -0.000009051 -0.000004352 -0.000008046 48 1 -0.000003261 0.000004876 0.000011884 ------------------------------------------------------------------- Cartesian Forces: Max 0.035998467 RMS 0.004788038 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.041056675 RMS 0.002547067 Search for a local minimum. Step number 101 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 63 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 -1 0 0 0 -1 0 0 ITU= -1 0 -1 -1 0 0 -1 0 -1 0 0 -1 -1 0 -1 0 0 -1 -1 0 ITU= 0 -1 0 -1 -1 0 0 -1 0 0 -1 -1 -1 0 -1 0 0 -1 -1 0 ITU= -1 -1 0 0 0 0 0 -1 0 0 0 0 0 -1 1 1 0 1 0 0 Use linear search instead of GDIIS. Skip linear search -- no minimum in search direction. Steepest descent instead of Quadratic search. Steepest descent step scaled to max of 0.05000. Iteration 1 RMS(Cart)= 0.00314126 RMS(Int)= 0.00000018 Iteration 2 RMS(Cart)= 0.00000034 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29789 0.00002 0.00000 0.00002 0.00002 3.29792 R2 3.24214 -0.00004 0.00000 -0.00005 -0.00005 3.24210 R3 2.55465 0.00000 0.00000 0.00000 0.00000 2.55465 R4 2.53214 -0.00000 0.00000 -0.00000 -0.00000 2.53213 R5 2.65868 -0.00000 0.00000 -0.00000 -0.00000 2.65868 R6 1.83933 0.00000 0.00000 0.00000 0.00000 1.83933 R7 2.54912 0.00000 0.00000 0.00000 0.00000 2.54912 R8 2.74122 -0.00000 0.00000 -0.00000 -0.00000 2.74122 R9 2.53553 0.00000 0.00000 0.00000 0.00000 2.53553 R10 2.44881 -0.00002 0.00000 -0.00003 -0.00003 2.44878 R11 2.60883 -0.00002 0.00000 -0.00002 -0.00002 2.60880 R12 2.49835 -0.00000 0.00000 -0.00000 -0.00000 2.49835 R13 2.49887 -0.00000 0.00000 -0.00000 -0.00000 2.49887 R14 2.56131 0.00000 0.00000 0.00000 0.00000 2.56131 R15 2.22104 -0.04106 0.00000 -0.05000 -0.05000 2.17104 R16 2.93981 0.00000 0.00000 0.00000 0.00000 2.93981 R17 2.92470 0.00000 0.00000 0.00000 0.00000 2.92470 R18 2.89471 -0.00000 0.00000 -0.00000 -0.00000 2.89470 R19 2.89269 0.00000 0.00000 0.00000 0.00000 2.89269 R20 2.84859 -0.00000 0.00000 -0.00001 -0.00001 2.84859 R21 2.06946 0.00000 0.00000 0.00000 0.00000 2.06946 R22 2.06505 0.00000 0.00000 0.00000 0.00000 2.06505 R23 2.05968 0.00000 0.00000 0.00000 0.00000 2.05968 R24 2.63334 -0.00000 0.00000 -0.00000 -0.00000 2.63334 R25 2.63703 0.00000 0.00000 0.00000 0.00000 2.63703 R26 2.06066 -0.00000 0.00000 -0.00000 -0.00000 2.06066 R27 2.06426 -0.00000 0.00000 -0.00000 -0.00000 2.06426 R28 2.06363 -0.00000 0.00000 -0.00000 -0.00000 2.06363 R29 2.61507 -0.00000 0.00000 -0.00000 -0.00000 2.61507 R30 2.63055 -0.00000 0.00000 -0.00000 -0.00000 2.63055 R31 2.04781 -0.00000 0.00000 -0.00000 -0.00000 2.04781 R32 2.58573 0.00001 0.00000 0.00002 0.00002 2.58574 R33 2.78756 -0.00008 0.00000 -0.00010 -0.00010 2.78747 R34 2.62053 0.00000 0.00000 0.00000 0.00000 2.62053 R35 2.04592 -0.00000 0.00000 -0.00000 -0.00000 2.04592 R36 2.61806 0.00000 0.00000 0.00000 0.00000 2.61807 R37 2.04693 -0.00000 0.00000 -0.00000 -0.00000 2.04693 R38 2.04314 0.00000 0.00000 0.00000 0.00000 2.04314 R39 2.04065 0.00000 0.00000 0.00001 0.00001 2.04065 R40 2.64778 0.00013 0.00000 0.00015 0.00015 2.64793 R41 2.64690 0.00012 0.00000 0.00015 0.00015 2.64704 R42 2.04175 -0.00000 0.00000 -0.00000 -0.00000 2.04175 R43 2.61880 -0.00016 0.00000 -0.00019 -0.00019 2.61861 R44 2.04954 -0.00001 0.00000 -0.00002 -0.00002 2.04952 R45 2.62082 -0.00015 0.00000 -0.00019 -0.00019 2.62063 R46 2.04767 -0.00001 0.00000 -0.00001 -0.00001 2.04767 R47 2.64560 0.00030 0.00000 0.00037 0.00037 2.64597 R48 2.04868 -0.00001 0.00000 -0.00001 -0.00001 2.04867 R49 2.64361 0.00031 0.00000 0.00038 0.00038 2.64398 R50 2.04887 -0.00001 0.00000 -0.00001 -0.00001 2.04885 R51 2.71823 -0.00088 0.00000 -0.00107 -0.00107 2.71716 A1 1.56069 0.00000 0.00000 0.00001 0.00001 1.56070 A2 1.87652 -0.00000 0.00000 -0.00000 -0.00000 1.87652 A3 2.09765 -0.00000 0.00000 -0.00000 -0.00000 2.09765 A4 1.91310 0.00000 0.00000 0.00000 0.00000 1.91310 A5 2.26412 -0.00000 0.00000 -0.00000 -0.00000 2.26412 A6 1.95080 -0.00002 0.00000 -0.00003 -0.00003 1.95077 A7 1.79292 -0.00000 0.00000 -0.00000 -0.00000 1.79291 A8 1.79177 0.00000 0.00000 0.00000 0.00000 1.79178 A9 1.87136 -0.00000 0.00000 -0.00000 -0.00000 1.87136 A10 1.90150 -0.00000 0.00000 -0.00000 -0.00000 1.90150 A11 1.92970 0.00000 0.00000 0.00000 0.00000 1.92970 A12 1.92141 0.00000 0.00000 0.00000 0.00000 1.92141 A13 1.91081 -0.00000 0.00000 -0.00000 -0.00000 1.91080 A14 1.92825 0.00000 0.00000 0.00000 0.00000 1.92825 A15 1.94036 0.00000 0.00000 0.00000 0.00000 1.94037 A16 1.94833 -0.00000 0.00000 -0.00000 -0.00000 1.94833 A17 1.85796 0.00000 0.00000 0.00000 0.00000 1.85796 A18 1.92052 -0.00000 0.00000 -0.00000 -0.00000 1.92051 A19 1.91225 -0.00000 0.00000 -0.00000 -0.00000 1.91225 A20 1.88229 -0.00000 0.00000 -0.00000 -0.00000 1.88229 A21 1.92772 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2.07463 A40 2.04851 0.00000 0.00000 0.00000 0.00000 2.04851 A41 2.16001 -0.00000 0.00000 -0.00000 -0.00000 2.16001 A42 2.12733 -0.00000 0.00000 -0.00000 -0.00000 2.12733 A43 2.06260 0.00000 0.00000 0.00000 0.00000 2.06261 A44 2.09321 0.00000 0.00000 0.00000 0.00000 2.09322 A45 2.00318 0.00003 0.00000 0.00004 0.00004 2.00322 A46 2.07569 -0.00002 0.00000 -0.00002 -0.00002 2.07567 A47 2.20429 -0.00001 0.00000 -0.00001 -0.00001 2.20428 A48 2.04234 -0.00000 0.00000 -0.00000 -0.00000 2.04234 A49 2.11490 0.00000 0.00000 0.00000 0.00000 2.11490 A50 2.12595 0.00000 0.00000 0.00000 0.00000 2.12595 A51 2.06721 -0.00000 0.00000 -0.00000 -0.00000 2.06721 A52 2.12494 -0.00000 0.00000 -0.00000 -0.00000 2.12494 A53 2.09104 0.00000 0.00000 0.00000 0.00000 2.09104 A54 1.92544 -0.00000 0.00000 -0.00000 -0.00000 1.92544 A55 2.13948 0.00000 0.00000 0.00000 0.00000 2.13948 A56 2.21825 0.00000 0.00000 0.00000 0.00000 2.21825 A57 1.92145 -0.00002 0.00000 -0.00002 -0.00002 1.92143 A58 2.10985 0.00001 0.00000 0.00001 0.00001 2.10986 A59 2.25185 0.00001 0.00000 0.00002 0.00002 2.25187 A60 2.06681 -0.00000 0.00000 -0.00000 -0.00000 2.06681 A61 2.08225 -0.00000 0.00000 -0.00000 -0.00000 2.08225 A62 2.13412 0.00000 0.00000 0.00000 0.00000 2.13412 A63 2.11854 -0.00004 0.00000 -0.00004 -0.00004 2.11850 A64 2.08481 -0.00006 0.00000 -0.00007 -0.00007 2.08475 A65 2.07983 0.00009 0.00000 0.00011 0.00011 2.07994 A66 2.00136 0.00000 0.00000 0.00000 0.00000 2.00136 A67 2.12467 -0.00000 0.00000 -0.00000 -0.00000 2.12467 A68 2.15714 0.00000 0.00000 0.00000 0.00000 2.15714 A69 2.10631 0.00001 0.00000 0.00001 0.00001 2.10632 A70 2.09971 0.00001 0.00000 0.00002 0.00002 2.09973 A71 2.07710 -0.00002 0.00000 -0.00003 -0.00003 2.07707 A72 2.10536 0.00001 0.00000 0.00001 0.00001 2.10538 A73 2.07627 0.00001 0.00000 0.00001 0.00001 2.07629 A74 2.10155 -0.00002 0.00000 -0.00003 -0.00003 2.10152 A75 2.08716 -0.00009 0.00000 -0.00011 -0.00011 2.08704 A76 2.10296 0.00005 0.00000 0.00005 0.00005 2.10301 A77 2.09305 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0.00000 0.00001 0.00001 0.02043 D103 0.00792 -0.00000 0.00000 -0.00000 -0.00000 0.00792 D104 -3.12072 -0.00000 0.00000 -0.00001 -0.00001 -3.12072 D105 3.13593 -0.00002 0.00000 -0.00002 -0.00002 3.13591 D106 -0.00340 -0.00000 0.00000 -0.00001 -0.00001 -0.00340 D107 -0.00610 -0.00000 0.00000 -0.00001 -0.00001 -0.00611 D108 3.13776 0.00001 0.00000 0.00001 0.00001 3.13777 D109 -0.00442 0.00001 0.00000 0.00001 0.00001 -0.00441 D110 -3.13953 0.00000 0.00000 0.00000 0.00000 -3.13953 D111 3.12438 0.00001 0.00000 0.00001 0.00001 3.12440 D112 -0.01073 0.00000 0.00000 0.00001 0.00001 -0.01072 D113 0.00083 0.00001 0.00000 0.00001 0.00001 0.00083 D114 -3.13928 0.00001 0.00000 0.00001 0.00001 -3.13927 D115 3.14012 -0.00000 0.00000 -0.00001 -0.00001 3.14011 D116 0.00002 -0.00000 0.00000 -0.00000 -0.00000 0.00002 D117 -0.00097 -0.00000 0.00000 -0.00000 -0.00000 -0.00098 D118 -3.13936 -0.00001 0.00000 -0.00001 -0.00001 -3.13937 D119 3.13418 0.00000 0.00000 0.00000 0.00000 3.13418 D120 -0.00421 -0.00000 0.00000 -0.00000 -0.00000 -0.00421 D121 0.00276 -0.00000 0.00000 -0.00000 -0.00000 0.00275 D122 3.14115 0.00000 0.00000 0.00000 0.00000 3.14115 D123 -3.14032 -0.00000 0.00000 -0.00001 -0.00001 -3.14032 D124 -0.00193 0.00000 0.00000 0.00000 0.00000 -0.00193 Item Value Threshold Converged? Maximum Force 0.041057 0.000002 NO RMS Force 0.002547 0.000001 NO Maximum Displacement 0.044494 0.000006 NO RMS Displacement 0.003141 0.000004 NO Predicted change in Energy=-1.974745D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.755945 -1.548347 2.613786 2 9 0 -3.556275 -0.926712 1.739732 3 9 0 -6.937527 -0.987822 -1.494009 4 8 0 -0.783436 0.308917 -1.220255 5 7 0 -2.204790 2.003402 0.787938 6 7 0 1.569307 -1.036801 0.239558 7 7 0 -1.993462 2.744702 -0.319057 8 7 0 -3.830197 3.465884 0.770473 9 7 0 8.687813 0.770880 -1.732521 10 6 0 -1.506613 -0.179019 -0.116474 11 6 0 -0.866855 -1.537838 0.289058 12 6 0 -1.388675 0.832849 1.048661 13 6 0 -2.976043 -0.397466 -0.489971 14 6 0 -0.779428 -2.487142 -0.908589 15 6 0 0.498550 -1.349058 0.899232 16 6 0 -3.934716 -0.765674 0.451952 17 6 0 -3.419514 -0.236240 -1.803229 18 6 0 2.668458 -0.930683 1.068075 19 6 0 -5.269813 -0.970241 0.150841 20 6 0 -4.750919 -0.432393 -2.159072 21 6 0 -3.308721 2.436244 1.415842 22 6 0 2.414524 -1.170240 2.391110 23 6 0 -5.651317 -0.796108 -1.170950 24 6 0 3.973266 -0.573445 0.480135 25 6 0 -2.992097 3.610400 -0.284882 26 6 0 5.156506 -0.654275 1.226355 27 6 0 4.034106 -0.144562 -0.851960 28 6 0 6.373470 -0.306646 0.662139 29 6 0 5.246835 0.203780 -1.427375 30 6 0 6.420050 0.124616 -0.669164 31 6 0 7.680549 0.483909 -1.260341 32 1 0 -1.519275 -1.971797 1.054106 33 1 0 -0.344295 1.142915 1.134083 34 1 0 -1.720068 0.404241 1.994407 35 1 0 -0.118469 -2.065943 -1.666756 36 1 0 -1.768159 -2.645058 -1.345303 37 1 0 -0.380366 -3.452558 -0.590399 38 1 0 -1.021861 1.245487 -1.335858 39 1 0 -2.693403 0.041829 -2.558044 40 1 0 -5.980469 -1.251866 0.917521 41 1 0 -5.092441 -0.308147 -3.179477 42 1 0 -3.679290 1.979769 2.323180 43 1 0 3.093437 -1.138874 3.230279 44 1 0 -3.112151 4.369770 -1.044036 45 1 0 5.133208 -1.002452 2.253243 46 1 0 3.117499 -0.086750 -1.426964 47 1 0 7.287301 -0.372169 1.241719 48 1 0 5.291420 0.537548 -2.457965 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.443607 0.000000 3 F 8.739433 4.679069 0.000000 4 O 4.529789 4.239922 6.295182 0.000000 5 N 4.971377 3.364222 6.045950 2.987367 0.000000 6 N 2.561288 5.341744 8.681813 3.078540 4.877229 7 N 5.881419 4.490020 6.305238 2.865200 1.348934 8 N 7.040811 4.506595 5.883781 4.817903 2.186574 9 N 9.337223 12.839629 15.725813 9.496336 11.248139 10 C 3.801125 2.864553 5.660971 1.406910 2.463407 11 C 2.835128 3.116233 6.350977 2.386522 3.818289 12 C 3.566386 2.876130 6.369441 2.405992 1.450591 13 C 4.988545 2.363969 4.129161 2.416571 2.827021 14 C 3.955482 4.142394 6.364971 2.813378 5.007478 15 C 1.745183 4.162502 7.820060 2.980703 4.308064 16 C 5.223831 1.351861 3.585107 3.725800 3.282273 17 C 6.218208 3.612206 3.610666 2.754262 3.633964 18 C 2.535436 6.260866 9.941956 4.323035 5.695250 19 C 6.535294 2.337238 2.342459 4.862481 4.317732 20 C 7.372318 4.107578 2.352034 4.143892 4.593554 21 C 5.816661 3.387575 5.775786 4.225115 1.341745 22 C 1.715644 6.011160 10.128588 5.045474 5.829256 23 C 7.479512 3.588639 1.339947 4.991971 4.853148 24 C 3.981716 7.642341 11.095691 5.127973 6.700989 25 C 7.004482 5.000274 6.178354 4.080796 2.086441 26 C 4.699921 8.732143 12.400696 6.495887 7.838630 27 C 4.972760 8.058692 11.022707 4.852834 6.799032 28 C 6.075140 10.007273 13.501689 7.425875 8.884744 29 C 6.290392 9.423552 12.242673 6.034743 7.979534 30 C 6.757118 10.316740 13.429175 7.226886 8.946554 31 C 8.190791 11.715652 14.693833 8.465888 10.209026 32 H 2.790795 2.389907 6.067829 3.303912 4.042645 33 H 3.262352 3.868719 7.410642 2.536001 2.078868 34 H 3.213545 2.282094 6.428746 3.349689 2.061028 35 H 4.399494 4.971974 6.905921 2.506293 5.190166 36 H 4.821645 3.958221 5.430554 3.116293 5.133180 37 H 3.896669 4.679296 7.063129 3.835085 5.915728 38 H 5.154202 4.538828 6.325171 0.973332 2.546422 39 H 6.416736 4.489265 4.494991 2.347124 3.909234 40 H 6.953020 2.580401 2.607903 5.832262 4.986914 41 H 8.324880 5.190477 2.589807 4.773557 5.424221 42 H 5.674801 2.967014 5.830406 4.871719 2.128774 43 H 2.451856 6.818021 11.088821 6.077293 6.626472 44 H 7.960273 5.999945 6.598468 4.684496 3.127161 45 H 4.425881 8.704973 12.639018 6.985095 8.064024 46 H 4.903148 7.434565 10.095542 3.926394 6.131988 47 H 6.776767 10.869162 14.498586 8.465341 9.795358 48 H 7.116470 9.901839 12.361355 6.203875 8.299263 6 7 8 9 10 6 N 0.000000 7 N 5.225433 0.000000 8 N 7.050581 2.254057 0.000000 9 N 7.604600 10.953698 13.047169 0.000000 10 C 3.213072 2.970894 4.412600 10.365338 0.000000 11 C 2.487644 4.469810 5.835271 10.035370 1.555679 12 C 3.591642 2.427263 3.601568 10.453441 1.547684 13 C 4.647706 3.296650 4.152562 11.787897 1.531811 14 C 2.989697 5.403112 6.896735 10.046006 2.546306 15 C 1.295837 4.945021 6.475978 8.859137 2.534034 16 C 5.514788 4.084809 4.244816 12.901983 2.561827 17 C 5.449973 3.622486 4.527507 12.149348 2.551001 18 C 1.380520 6.096400 7.851808 6.853561 4.404472 19 C 6.840019 4.975549 4.704853 14.191331 3.854758 20 C 6.787045 4.591640 4.962511 13.499234 3.842125 21 C 6.102528 2.198847 1.322345 12.514091 3.526357 22 C 2.315463 6.488615 7.944599 7.754124 4.758762 23 C 7.361038 5.161682 5.024955 14.435424 4.321029 24 C 2.460000 6.873912 8.791730 5.378662 5.526354 25 C 6.532834 1.322070 1.355386 12.106974 4.073662 26 C 3.740066 8.066188 9.896684 4.822463 6.813678 27 C 2.839496 6.705477 8.804253 4.823941 5.589427 28 C 4.877672 8.959856 10.879271 3.500235 7.919484 29 C 4.223970 7.752842 9.892642 3.500721 6.890142 30 C 5.069948 8.818992 10.876773 2.586723 7.951707 31 C 6.473757 9.979163 12.062904 1.148864 9.281802 32 H 3.328219 4.935159 5.915165 10.930335 2.141138 33 H 3.035327 2.719759 4.204748 9.483397 2.159256 34 H 3.997009 3.302214 3.914628 11.061121 2.200358 35 H 2.746225 5.336123 7.093526 9.252161 2.809056 36 H 4.029510 5.491216 6.787644 11.006630 2.767629 37 H 3.213399 6.409504 7.849723 10.068453 3.494151 38 H 3.795383 2.055612 4.153738 9.729356 1.936775 39 H 5.211595 3.578898 4.908714 11.434382 2.723694 40 H 7.583205 5.779092 5.186757 15.042364 4.715457 41 H 7.523272 5.206301 5.607020 13.897963 4.717714 42 H 6.402261 3.226229 2.154579 13.071166 3.915713 43 H 3.358244 7.318230 8.671283 7.718393 5.769102 44 H 7.265995 2.101881 2.150591 12.355775 4.912190 45 H 4.093592 8.452652 10.124587 5.627277 7.097945 46 H 2.465115 5.946974 8.106812 5.644227 4.807110 47 H 5.843075 9.913803 11.770790 3.480532 8.900276 48 H 4.858943 7.906704 10.109493 3.480833 7.225600 11 12 13 14 15 11 C 0.000000 12 C 2.543511 0.000000 13 C 2.521113 2.529981 0.000000 14 C 1.530745 3.901839 3.060572 0.000000 15 C 1.507408 2.888713 3.861115 2.489313 0.000000 16 C 3.167734 3.064909 1.393503 3.843223 4.493800 17 C 3.547942 3.660674 1.395459 3.582874 4.888034 18 C 3.670687 4.423884 5.879815 4.268218 2.216314 19 C 4.441543 4.372693 2.449508 4.856637 5.829030 20 C 4.722425 4.816126 2.436657 4.643106 6.144137 21 C 4.798508 2.528295 3.431139 6.003335 5.393581 22 C 3.914230 4.503205 6.160846 4.777402 2.434878 23 C 5.056962 5.074475 2.789218 5.163693 6.512470 24 C 4.938961 5.572369 7.018902 5.308380 3.584812 25 C 5.599144 3.473340 4.013142 6.516512 6.179236 26 C 6.159552 6.714350 8.315653 6.569072 4.720835 27 C 5.221356 5.828743 7.024044 5.353597 4.125245 28 C 7.353729 7.854854 9.420669 7.641054 5.971392 29 C 6.584572 7.110307 8.297949 6.620125 5.510955 30 C 7.535312 8.026748 9.412292 7.662316 6.300456 31 C 8.918868 9.365044 10.720692 8.973410 7.720404 32 H 1.095112 2.807690 2.642890 2.159890 2.117406 33 H 2.858946 1.092779 3.454913 4.187978 2.641112 34 H 2.721738 1.089937 2.896955 4.203842 3.032446 35 H 2.159673 4.170121 3.512032 1.090455 2.734763 36 H 2.170120 4.239210 2.691142 1.092357 3.443184 37 H 2.162468 4.697650 4.010139 1.092028 2.723271 38 H 3.226652 2.447602 2.689544 3.764817 3.746858 39 H 3.733312 3.916166 2.133024 3.574870 4.906719 40 H 5.160019 5.044582 3.426019 5.649018 6.479773 41 H 5.603433 5.735583 3.423530 5.339197 6.998467 42 H 4.941761 2.861249 3.749616 6.229512 5.528387 43 H 4.949128 5.360641 7.157411 5.826418 3.494481 44 H 6.458973 4.456407 4.801256 7.244114 7.036935 45 H 6.336041 6.881446 8.582027 6.867369 4.840820 46 H 4.574436 5.223024 6.172986 4.606152 3.723373 47 H 8.291961 8.761387 10.408441 8.612146 6.867224 48 H 7.055332 7.550317 8.549748 6.957335 6.148305 16 17 18 19 20 16 C 0.000000 17 C 2.373094 0.000000 18 C 6.633909 6.766834 0.000000 19 C 1.383835 2.789400 7.991184 0.000000 20 C 2.755850 1.392027 8.106166 2.427803 0.000000 21 C 3.401946 4.185316 6.869048 4.129195 4.805104 22 C 6.651079 7.245746 1.368317 8.006737 8.520102 23 C 2.362510 2.386247 8.616844 1.386723 1.385420 24 C 7.910369 7.744718 1.475065 9.257450 9.115740 25 C 4.536682 4.157488 7.381992 5.134211 4.790639 26 C 9.124824 9.105012 2.508353 10.486404 10.472221 27 C 8.098648 7.514637 2.483851 9.394161 8.886397 28 C 10.320542 10.098788 3.779063 11.673380 11.477241 29 C 9.421921 8.685649 3.763284 10.699017 10.044659 30 C 10.453262 9.911273 4.266860 11.769622 11.283644 31 C 11.807107 11.136639 5.704703 13.107930 12.497548 32 H 2.766166 3.845443 4.315232 3.985666 4.810176 33 H 4.123001 4.470664 3.657984 5.449121 5.722307 34 H 2.941520 4.209557 4.679666 4.229495 5.209357 35 H 4.554488 3.776683 4.066334 5.571406 4.936644 36 H 3.384697 2.956192 5.333577 4.159932 3.801968 37 H 4.575942 4.588254 4.290189 5.533355 5.539302 38 H 3.965572 2.857042 4.912542 5.016455 4.171191 39 H 3.354549 1.083654 6.545539 3.873013 2.148822 40 H 2.153658 3.872011 8.656198 1.082656 3.413027 41 H 3.838872 2.167468 8.869093 3.400125 1.083191 42 H 3.332296 4.690994 7.095064 3.993918 5.201681 43 H 7.566592 8.280669 2.213386 8.913771 9.543486 44 H 5.411782 4.678266 8.122270 5.882088 5.195155 45 H 9.248133 9.496899 2.735830 10.613386 10.839255 46 H 7.329734 6.549539 2.671906 8.580036 7.909959 47 H 11.256654 11.132209 4.655728 12.618590 12.509506 48 H 9.761536 8.769709 4.633420 10.982665 10.093497 21 22 23 24 25 21 C 0.000000 22 C 6.834721 0.000000 23 C 4.756822 8.825307 0.000000 24 C 7.934804 2.537256 9.767715 0.000000 25 C 2.090779 7.697207 5.222440 8.161255 0.000000 26 C 9.013727 3.023464 11.071414 1.401226 9.320461 27 C 8.106825 3.767301 9.712553 1.400756 7.986792 28 C 10.091399 4.405495 12.173548 2.421835 10.195780 29 C 9.287913 4.948812 10.946929 2.421704 8.988345 30 C 10.214688 5.204436 12.116824 2.791939 10.044245 31 C 11.477701 6.618180 13.393471 4.229798 11.163862 32 H 4.771142 4.231412 4.838067 5.696740 5.926467 33 H 3.246523 3.813383 6.102251 4.692001 3.887518 34 H 2.643406 4.441983 5.187971 5.971846 4.134328 35 H 6.320586 4.866683 5.698308 4.855820 6.510621 36 H 5.984721 5.799198 4.304409 6.370852 6.461677 37 H 6.875919 4.680789 5.930994 5.328175 7.536568 38 H 3.770874 5.615583 5.062328 5.617619 3.252567 39 H 4.680130 7.214857 3.372747 7.352114 4.241602 40 H 4.581344 8.523733 2.162815 9.986411 5.832475 41 H 5.641835 9.387714 2.141175 9.780092 5.305199 42 H 1.081181 6.860156 4.878865 8.275104 3.151694 43 H 7.553891 1.079867 9.795868 2.942295 8.482079 44 H 3.134991 8.546115 5.757584 8.772777 1.080450 45 H 9.153799 2.727343 11.316963 2.161811 9.681996 46 H 7.466147 4.030609 8.801185 2.146214 7.231903 47 H 10.963266 5.069711 13.168468 3.406369 11.129123 48 H 9.621531 5.891230 11.098582 3.406503 9.098426 26 27 28 29 30 26 C 0.000000 27 C 2.416398 0.000000 28 C 1.385708 2.791305 0.000000 29 C 2.790466 1.386779 2.428149 0.000000 30 C 2.407531 2.408027 1.400187 1.399137 0.000000 31 C 3.721547 3.722673 2.455476 2.455470 1.437859 32 H 6.806731 6.149140 8.076001 7.528023 8.390321 33 H 5.787678 4.977184 6.888565 6.221236 7.074248 34 H 6.999830 6.443098 8.233204 7.764439 8.569382 35 H 6.179665 4.647524 7.117875 5.830561 6.967493 36 H 7.650334 6.337361 8.705407 7.571840 8.670352 37 H 6.464359 5.522574 7.555125 6.762746 7.684272 38 H 6.953146 5.265852 7.816139 6.355319 7.555321 39 H 8.742271 6.942971 9.628042 8.021972 9.307510 40 H 11.157271 10.229805 12.392678 11.561566 12.577167 41 H 11.161186 9.420083 12.092358 10.499170 11.790946 42 H 9.285069 8.607600 10.442449 9.843603 10.695437 43 H 2.916641 4.305599 4.248124 5.304110 5.279054 44 H 9.938128 8.454886 10.712465 9.347464 10.441490 45 H 1.084559 3.403863 2.134012 3.874901 3.386252 46 H 3.394073 1.083578 3.874797 2.149065 3.394964 47 H 2.149444 3.875380 1.084110 3.408707 2.156477 48 H 3.874643 2.150666 3.408598 1.084206 2.155024 31 32 33 34 35 31 C 0.000000 32 H 9.799179 0.000000 33 H 8.400338 3.329926 0.000000 34 H 9.948433 2.563209 1.782848 0.000000 35 H 8.215327 3.061734 4.265263 4.697983 0.000000 36 H 9.953679 2.504473 4.745891 4.522632 1.777690 37 H 8.995718 2.488808 4.908514 4.832280 1.774777 38 H 8.735997 4.038597 2.563245 3.505118 3.448359 39 H 10.464146 4.298941 4.512483 4.669426 3.444907 40 H 13.942001 4.520974 6.127669 4.696104 6.457883 41 H 12.940622 5.784330 6.577026 6.216871 5.488039 42 H 12.005214 4.678791 3.638196 2.535534 6.705730 43 H 6.621229 5.167843 4.628023 5.203692 5.929312 44 H 11.472972 6.866945 4.776801 5.186083 7.125189 45 H 4.587318 6.828843 5.988168 7.000941 6.639090 46 H 4.601612 5.586482 4.478287 5.945494 3.800815 47 H 2.673540 8.952642 7.781281 9.072048 8.134711 48 H 2.673035 8.063313 6.710481 8.306765 6.055664 36 37 38 39 40 36 H 0.000000 37 H 1.774233 0.000000 38 H 3.961488 4.799881 0.000000 39 H 3.089689 4.629526 2.395117 0.000000 40 H 4.980453 6.203066 5.991851 4.955603 0.000000 41 H 4.458273 6.228507 4.730997 2.502807 4.297045 42 H 6.204773 6.991568 4.581447 5.343588 4.208891 43 H 6.843950 5.658447 6.593213 8.269599 9.364688 44 H 7.148769 8.298028 3.770361 4.604199 6.608914 45 H 7.954656 6.669994 7.471262 9.246343 11.196436 46 H 5.515547 4.925806 4.349420 5.921356 9.467160 47 H 9.688140 8.463958 8.848892 10.687566 13.300853 48 H 7.823339 7.181776 6.451187 8.000822 11.901738 41 42 43 44 45 41 H 0.000000 42 H 6.124605 0.000000 43 H 10.429941 7.511231 0.000000 44 H 5.510405 4.167961 9.334037 0.000000 45 H 11.600018 9.303691 2.265806 10.378766 0.000000 46 H 8.397823 8.033083 4.774668 7.669142 4.294824 47 H 13.145687 11.267977 4.704328 11.655869 2.461820 48 H 10.443196 10.267082 6.324368 9.343721 4.959043 46 47 48 46 H 0.000000 47 H 4.958889 0.000000 48 H 2.485687 4.301022 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2893646 0.0617479 0.0598684 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3108.0888993763 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : TetraHydroFuran, Eps= 7.425700 Eps(inf)= 1.974025 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-44069.chk" B after Tr= -0.000430 -0.000137 0.000227 Rot= 1.000000 0.000004 0.000012 0.000010 Ang= 0.00 deg. ExpMin= 1.17D-01 ExpMax= 2.19D+04 ExpMxC= 3.30D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 1009 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 1009 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= 41203308. Iteration 1 A*A^-1 deviation from unit magnitude is 3.11D-15 for 113. Iteration 1 A*A^-1 deviation from orthogonality is 2.24D-15 for 3340 2813. Iteration 1 A^-1*A deviation from unit magnitude is 3.11D-15 for 113. Iteration 1 A^-1*A deviation from orthogonality is 2.47D-15 for 820 242. EnCoef did 1 forward-backward iterations Error on total polarization charges = 0.00945 SCF Done: E(RM062X) = -1794.87981379 A.U. after 10 cycles NFock= 10 Conv=0.79D-08 -V/T= 2.0070 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000023558 0.000005999 -0.000003102 2 9 -0.000000138 -0.000001562 -0.000000712 3 9 -0.000002397 0.000003057 0.000000316 4 8 -0.000000493 0.000003178 -0.000001388 5 7 0.000062365 0.000057523 0.000054364 6 7 -0.000004753 0.000011173 0.000006463 7 7 -0.000014658 -0.000010240 -0.000005182 8 7 -0.000000114 0.000001139 0.000005000 9 7 0.020421069 0.005823280 -0.009573736 10 6 0.000007195 0.000001750 -0.000006177 11 6 0.000004899 0.000014720 -0.000005912 12 6 -0.000028530 -0.000036784 -0.000011267 13 6 -0.000005908 0.000023571 0.000013660 14 6 0.000012610 0.000008401 -0.000006405 15 6 -0.000011972 -0.000045316 0.000025002 16 6 0.000000018 0.000002619 0.000001513 17 6 0.000000621 -0.000005291 -0.000001001 18 6 0.000002887 -0.000045067 0.000019390 19 6 0.000000525 -0.000003860 -0.000000463 20 6 -0.000002656 0.000009940 0.000002379 21 6 -0.000039214 -0.000046148 -0.000037912 22 6 0.000002495 0.000022953 -0.000014448 23 6 0.000003065 -0.000007008 -0.000000946 24 6 0.000054525 0.000014892 -0.000033600 25 6 -0.000001341 -0.000000334 0.000004504 26 6 -0.000093928 -0.000019302 -0.000000643 27 6 -0.000057848 -0.000032515 0.000063173 28 6 0.000007399 0.000076584 -0.000239891 29 6 0.000210385 -0.000004027 0.000141572 30 6 -0.000510903 -0.000143364 0.000234484 31 6 -0.019983563 -0.005691897 0.009367063 32 1 -0.000017164 -0.000004255 -0.000017718 33 1 -0.000000858 0.000002532 -0.000001723 34 1 0.000011717 -0.000004439 0.000003070 35 1 -0.000004439 0.000004386 -0.000004071 36 1 -0.000002145 -0.000007093 0.000002538 37 1 0.000005482 0.000002363 -0.000004452 38 1 -0.000006664 -0.000001719 -0.000002855 39 1 0.000001641 -0.000004923 -0.000000146 40 1 -0.000000865 0.000002558 0.000000332 41 1 0.000000110 -0.000001419 -0.000000143 42 1 0.000018163 0.000016868 0.000020183 43 1 0.000000618 -0.000004605 -0.000005011 44 1 -0.000000047 0.000001441 0.000006059 45 1 -0.000011377 0.000000523 0.000006082 46 1 -0.000008617 0.000004635 0.000006820 47 1 0.000006377 -0.000004581 -0.000000143 48 1 -0.000000017 0.000009663 -0.000004918 ------------------------------------------------------------------- Cartesian Forces: Max 0.020421069 RMS 0.002716443 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.023292892 RMS 0.001445049 Search for a local minimum. Step number 102 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 63 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 -1 0 0 0 -1 0 ITU= 0 -1 0 -1 -1 0 0 -1 0 -1 0 0 -1 -1 0 -1 0 0 -1 -1 ITU= 0 0 -1 0 -1 -1 0 0 -1 0 0 -1 -1 -1 0 -1 0 0 -1 -1 ITU= 0 -1 -1 0 0 0 0 0 -1 0 0 0 0 0 -1 1 1 0 1 0 Use linear search instead of GDIIS. Skip linear search -- no minimum in search direction. Steepest descent instead of Quadratic search. Steepest descent step scaled to max of 0.05000. Iteration 1 RMS(Cart)= 0.00313498 RMS(Int)= 0.00000014 Iteration 2 RMS(Cart)= 0.00000031 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29792 -0.00001 0.00000 -0.00002 -0.00002 3.29789 R2 3.24210 0.00002 0.00000 0.00005 0.00005 3.24214 R3 2.55465 -0.00000 0.00000 -0.00000 -0.00000 2.55465 R4 2.53213 0.00000 0.00000 0.00000 0.00000 2.53214 R5 2.65868 0.00000 0.00000 0.00000 0.00000 2.65868 R6 1.83933 -0.00000 0.00000 -0.00000 -0.00000 1.83933 R7 2.54912 -0.00000 0.00000 -0.00000 -0.00000 2.54912 R8 2.74122 0.00000 0.00000 0.00001 0.00001 2.74123 R9 2.53553 -0.00000 0.00000 -0.00000 -0.00000 2.53553 R10 2.44878 0.00001 0.00000 0.00003 0.00003 2.44881 R11 2.60880 0.00001 0.00000 0.00002 0.00002 2.60883 R12 2.49835 0.00000 0.00000 0.00000 0.00000 2.49835 R13 2.49887 0.00000 0.00000 0.00000 0.00000 2.49887 R14 2.56131 -0.00000 0.00000 -0.00000 -0.00000 2.56131 R15 2.17104 0.02329 0.00000 0.05000 0.05000 2.22104 R16 2.93981 0.00000 0.00000 0.00000 0.00000 2.93981 R17 2.92470 -0.00000 0.00000 -0.00000 -0.00000 2.92470 R18 2.89470 -0.00000 0.00000 -0.00000 -0.00000 2.89470 R19 2.89269 -0.00000 0.00000 -0.00000 -0.00000 2.89269 R20 2.84859 0.00000 0.00000 0.00001 0.00001 2.84859 R21 2.06946 0.00000 0.00000 0.00000 0.00000 2.06946 R22 2.06505 -0.00000 0.00000 -0.00000 -0.00000 2.06505 R23 2.05968 -0.00000 0.00000 -0.00000 -0.00000 2.05968 R24 2.63334 0.00000 0.00000 0.00000 0.00000 2.63334 R25 2.63703 -0.00000 0.00000 -0.00000 -0.00000 2.63703 R26 2.06066 -0.00000 0.00000 -0.00000 -0.00000 2.06066 R27 2.06426 0.00000 0.00000 0.00000 0.00000 2.06426 R28 2.06363 0.00000 0.00000 0.00000 0.00000 2.06363 R29 2.61507 0.00000 0.00000 0.00000 0.00000 2.61507 R30 2.63055 0.00000 0.00000 0.00000 0.00000 2.63055 R31 2.04781 0.00000 0.00000 0.00000 0.00000 2.04781 R32 2.58574 -0.00001 0.00000 -0.00002 -0.00002 2.58573 R33 2.78747 0.00004 0.00000 0.00009 0.00009 2.78756 R34 2.62053 -0.00000 0.00000 -0.00000 -0.00000 2.62053 R35 2.04592 0.00000 0.00000 0.00000 0.00000 2.04592 R36 2.61807 -0.00000 0.00000 -0.00000 -0.00000 2.61806 R37 2.04693 0.00000 0.00000 0.00000 0.00000 2.04693 R38 2.04314 -0.00000 0.00000 -0.00000 -0.00000 2.04314 R39 2.04065 -0.00000 0.00000 -0.00001 -0.00001 2.04065 R40 2.64793 -0.00007 0.00000 -0.00015 -0.00015 2.64778 R41 2.64704 -0.00007 0.00000 -0.00015 -0.00015 2.64690 R42 2.04175 0.00000 0.00000 0.00000 0.00000 2.04175 R43 2.61861 0.00009 0.00000 0.00019 0.00019 2.61880 R44 2.04952 0.00001 0.00000 0.00002 0.00002 2.04954 R45 2.62063 0.00009 0.00000 0.00019 0.00019 2.62082 R46 2.04767 0.00000 0.00000 0.00001 0.00001 2.04767 R47 2.64597 -0.00017 0.00000 -0.00037 -0.00037 2.64560 R48 2.04867 0.00001 0.00000 0.00001 0.00001 2.04868 R49 2.64398 -0.00018 0.00000 -0.00038 -0.00038 2.64361 R50 2.04885 0.00001 0.00000 0.00001 0.00001 2.04887 R51 2.71716 0.00050 0.00000 0.00107 0.00107 2.71823 A1 1.56070 -0.00000 0.00000 -0.00001 -0.00001 1.56069 A2 1.87652 -0.00000 0.00000 -0.00000 -0.00000 1.87652 A3 2.09765 0.00000 0.00000 0.00000 0.00000 2.09765 A4 1.91310 -0.00000 0.00000 -0.00000 -0.00000 1.91309 A5 2.26412 -0.00000 0.00000 -0.00001 -0.00001 2.26412 A6 1.95077 0.00001 0.00000 0.00003 0.00003 1.95080 A7 1.79291 0.00000 0.00000 0.00000 0.00000 1.79292 A8 1.79178 -0.00000 0.00000 -0.00000 -0.00000 1.79177 A9 1.87136 0.00000 0.00000 0.00000 0.00000 1.87136 A10 1.90150 -0.00000 0.00000 -0.00000 -0.00000 1.90150 A11 1.92970 -0.00000 0.00000 -0.00000 -0.00000 1.92970 A12 1.92141 -0.00000 0.00000 -0.00001 -0.00001 1.92141 A13 1.91080 0.00000 0.00000 0.00000 0.00000 1.91080 A14 1.92825 0.00000 0.00000 0.00001 0.00001 1.92826 A15 1.94037 -0.00000 0.00000 -0.00000 -0.00000 1.94036 A16 1.94833 0.00000 0.00000 0.00000 0.00000 1.94834 A17 1.85796 0.00000 0.00000 0.00000 0.00000 1.85796 A18 1.92051 0.00000 0.00000 0.00000 0.00000 1.92052 A19 1.91225 -0.00000 0.00000 -0.00000 -0.00000 1.91225 A20 1.88229 -0.00000 0.00000 -0.00000 -0.00000 1.88228 A21 1.92772 0.00000 0.00000 0.00001 0.00001 1.92773 A22 1.89946 -0.00000 0.00000 -0.00000 -0.00000 1.89945 A23 1.87782 0.00000 0.00000 0.00000 0.00000 1.87783 A24 1.89356 -0.00001 0.00000 -0.00001 -0.00001 1.89354 A25 1.95300 0.00001 0.00000 0.00001 0.00001 1.95301 A26 1.91169 -0.00000 0.00000 -0.00000 -0.00000 1.91169 A27 2.13272 0.00000 0.00000 0.00000 0.00000 2.13272 A28 2.11512 -0.00000 0.00000 -0.00000 -0.00000 2.11512 A29 2.03535 -0.00000 0.00000 -0.00000 -0.00000 2.03535 A30 1.91671 0.00000 0.00000 0.00000 0.00000 1.91671 A31 1.92917 0.00000 0.00000 0.00000 0.00000 1.92917 A32 1.91894 -0.00000 0.00000 -0.00000 -0.00000 1.91894 A33 1.90340 0.00000 0.00000 0.00000 0.00000 1.90340 A34 1.89923 0.00000 0.00000 0.00000 0.00000 1.89923 A35 1.89595 -0.00000 0.00000 -0.00000 -0.00000 1.89594 A36 1.98863 -0.00000 0.00000 -0.00001 -0.00001 1.98862 A37 2.11411 0.00000 0.00000 0.00000 0.00000 2.11411 A38 2.18044 0.00000 0.00000 0.00001 0.00001 2.18045 A39 2.07463 0.00000 0.00000 0.00000 0.00000 2.07463 A40 2.04851 -0.00000 0.00000 -0.00000 -0.00000 2.04851 A41 2.16001 -0.00000 0.00000 -0.00000 -0.00000 2.16001 A42 2.12733 0.00000 0.00000 0.00000 0.00000 2.12733 A43 2.06261 -0.00000 0.00000 -0.00000 -0.00000 2.06260 A44 2.09322 0.00000 0.00000 0.00000 0.00000 2.09322 A45 2.00322 -0.00002 0.00000 -0.00004 -0.00004 2.00318 A46 2.07567 0.00001 0.00000 0.00003 0.00003 2.07569 A47 2.20428 0.00001 0.00000 0.00001 0.00001 2.20429 A48 2.04234 0.00000 0.00000 0.00000 0.00000 2.04234 A49 2.11490 0.00000 0.00000 0.00000 0.00000 2.11490 A50 2.12595 -0.00000 0.00000 -0.00000 -0.00000 2.12594 A51 2.06721 0.00000 0.00000 0.00000 0.00000 2.06721 A52 2.12494 0.00000 0.00000 0.00000 0.00000 2.12494 A53 2.09104 -0.00000 0.00000 -0.00000 -0.00000 2.09104 A54 1.92544 0.00000 0.00000 0.00000 0.00000 1.92544 A55 2.13948 -0.00000 0.00000 -0.00000 -0.00000 2.13948 A56 2.21825 -0.00000 0.00000 -0.00000 -0.00000 2.21825 A57 1.92143 0.00001 0.00000 0.00002 0.00002 1.92145 A58 2.10986 -0.00000 0.00000 -0.00001 -0.00001 2.10985 A59 2.25187 -0.00001 0.00000 -0.00002 -0.00002 2.25185 A60 2.06681 0.00000 0.00000 0.00000 0.00000 2.06681 A61 2.08225 0.00000 0.00000 0.00000 0.00000 2.08225 A62 2.13412 -0.00000 0.00000 -0.00000 -0.00000 2.13412 A63 2.11850 0.00002 0.00000 0.00004 0.00004 2.11854 A64 2.08475 0.00003 0.00000 0.00007 0.00007 2.08481 A65 2.07994 -0.00005 0.00000 -0.00011 -0.00011 2.07983 A66 2.00136 -0.00000 0.00000 -0.00000 -0.00000 2.00136 A67 2.12467 0.00000 0.00000 0.00000 0.00000 2.12467 A68 2.15714 0.00000 0.00000 0.00000 0.00000 2.15714 A69 2.10632 -0.00001 0.00000 -0.00001 -0.00001 2.10631 A70 2.09973 -0.00001 0.00000 -0.00002 -0.00002 2.09971 A71 2.07707 0.00001 0.00000 0.00003 0.00003 2.07710 A72 2.10538 -0.00001 0.00000 -0.00001 -0.00001 2.10536 A73 2.07629 -0.00001 0.00000 -0.00001 -0.00001 2.07627 A74 2.10152 0.00001 0.00000 0.00003 0.00003 2.10155 A75 2.08704 0.00005 0.00000 0.00011 0.00011 2.08716 A76 2.10301 -0.00003 0.00000 -0.00005 -0.00005 2.10296 A77 2.09311 -0.00003 0.00000 -0.00006 -0.00006 2.09305 A78 2.08773 0.00005 0.00000 0.00011 0.00011 2.08785 A79 2.10331 -0.00003 0.00000 -0.00005 -0.00005 2.10325 A80 2.09215 -0.00003 0.00000 -0.00006 -0.00006 2.09209 A81 2.09993 -0.00004 0.00000 -0.00009 -0.00009 2.09984 A82 2.09099 0.00002 0.00000 0.00005 0.00005 2.09104 A83 2.09226 0.00002 0.00000 0.00004 0.00004 2.09230 A84 3.14140 0.00000 0.00000 0.00000 0.00000 3.14140 A85 3.14166 -0.00000 0.00000 -0.00001 -0.00001 3.14165 D1 0.00649 -0.00000 0.00000 -0.00001 -0.00001 0.00648 D2 -3.13749 0.00001 0.00000 0.00002 0.00002 -3.13747 D3 -0.00636 0.00000 0.00000 0.00001 0.00001 -0.00635 D4 3.12716 -0.00000 0.00000 -0.00001 -0.00001 3.12715 D5 -2.89380 -0.00000 0.00000 -0.00001 -0.00001 -2.89381 D6 -0.81480 -0.00001 0.00000 -0.00002 -0.00002 -0.81482 D7 1.30743 -0.00000 0.00000 -0.00001 -0.00001 1.30742 D8 3.03038 -0.00001 0.00000 -0.00002 -0.00002 3.03035 D9 0.01401 0.00001 0.00000 0.00001 0.00001 0.01403 D10 -1.02236 0.00002 0.00000 0.00004 0.00004 -1.02231 D11 1.05461 0.00001 0.00000 0.00003 0.00003 1.05464 D12 3.12457 0.00001 0.00000 0.00002 0.00002 3.12459 D13 1.96566 0.00000 0.00000 0.00000 0.00000 1.96566 D14 -2.24056 -0.00001 0.00000 -0.00002 -0.00002 -2.24058 D15 -0.17060 -0.00001 0.00000 -0.00002 -0.00002 -0.17062 D16 -0.01981 -0.00001 0.00000 -0.00002 -0.00002 -0.01982 D17 3.12756 0.00001 0.00000 0.00002 0.00002 3.12758 D18 -3.02056 0.00001 0.00000 0.00002 0.00002 -3.02054 D19 0.12680 0.00003 0.00000 0.00006 0.00006 0.12687 D20 -0.00463 0.00000 0.00000 0.00001 0.00001 -0.00462 D21 3.13946 -0.00001 0.00000 -0.00002 -0.00002 3.13944 D22 -0.00049 -0.00000 0.00000 -0.00000 -0.00000 -0.00049 D23 -3.13597 0.00002 0.00000 0.00003 0.00003 -3.13594 D24 -0.00410 -0.00000 0.00000 -0.00000 -0.00000 -0.00410 D25 3.13220 -0.00000 0.00000 -0.00001 -0.00001 3.13219 D26 0.01596 0.00001 0.00000 0.00001 0.00001 0.01597 D27 -3.13173 -0.00001 0.00000 -0.00003 -0.00003 -3.13176 D28 -0.00727 -0.00000 0.00000 -0.00001 -0.00001 -0.00728 D29 3.13973 -0.00000 0.00000 -0.00000 -0.00000 3.13973 D30 -0.92641 0.00001 0.00000 0.00003 0.00003 -0.92638 D31 1.22543 0.00002 0.00000 0.00003 0.00003 1.22546 D32 -3.00796 0.00001 0.00000 0.00003 0.00003 -3.00793 D33 -2.99254 0.00002 0.00000 0.00003 0.00003 -2.99251 D34 -0.84071 0.00002 0.00000 0.00004 0.00004 -0.84067 D35 1.20909 0.00002 0.00000 0.00003 0.00003 1.20912 D36 1.16765 0.00001 0.00000 0.00003 0.00003 1.16768 D37 -2.96370 0.00001 0.00000 0.00003 0.00003 -2.96367 D38 -0.91390 0.00001 0.00000 0.00003 0.00003 -0.91388 D39 1.29053 -0.00000 0.00000 -0.00000 -0.00000 1.29053 D40 -0.79002 0.00000 0.00000 0.00001 0.00001 -0.79001 D41 -2.90111 0.00001 0.00000 0.00002 0.00002 -2.90109 D42 -2.94515 -0.00000 0.00000 -0.00000 -0.00000 -2.94516 D43 1.25748 0.00000 0.00000 0.00001 0.00001 1.25749 D44 -0.85361 0.00001 0.00000 0.00001 0.00001 -0.85360 D45 -0.83258 -0.00000 0.00000 -0.00000 -0.00000 -0.83258 D46 -2.91313 0.00000 0.00000 0.00001 0.00001 -2.91312 D47 1.25896 0.00001 0.00000 0.00001 0.00001 1.25898 D48 -3.04235 0.00001 0.00000 0.00002 0.00002 -3.04233 D49 0.10036 0.00001 0.00000 0.00003 0.00003 0.10038 D50 1.18288 0.00001 0.00000 0.00002 0.00002 1.18290 D51 -1.95759 0.00001 0.00000 0.00003 0.00003 -1.95757 D52 -0.93599 0.00001 0.00000 0.00002 0.00002 -0.93597 D53 2.20672 0.00001 0.00000 0.00003 0.00003 2.20675 D54 1.10777 -0.00000 0.00000 -0.00001 -0.00001 1.10776 D55 -0.99310 -0.00000 0.00000 -0.00001 -0.00001 -0.99311 D56 -3.08615 -0.00000 0.00000 -0.00001 -0.00001 -3.08615 D57 -1.05991 -0.00000 0.00000 -0.00001 -0.00001 -1.05992 D58 3.12240 -0.00001 0.00000 -0.00001 -0.00001 3.12238 D59 1.02936 -0.00001 0.00000 -0.00001 -0.00001 1.02935 D60 -3.12661 -0.00000 0.00000 -0.00001 -0.00001 -3.12662 D61 1.05571 -0.00001 0.00000 -0.00001 -0.00001 1.05569 D62 -1.03734 -0.00000 0.00000 -0.00001 -0.00001 -1.03734 D63 1.85869 -0.00000 0.00000 -0.00000 -0.00000 1.85868 D64 -1.28557 0.00001 0.00000 0.00003 0.00003 -1.28554 D65 -2.26143 -0.00000 0.00000 -0.00000 -0.00000 -2.26144 D66 0.87750 0.00001 0.00000 0.00003 0.00003 0.87752 D67 -0.17639 -0.00000 0.00000 -0.00000 -0.00000 -0.17639 D68 2.96254 0.00001 0.00000 0.00002 0.00002 2.96257 D69 0.00777 0.00000 0.00000 0.00001 0.00001 0.00778 D70 3.14060 0.00000 0.00000 0.00000 0.00000 3.14060 D71 -3.13489 -0.00000 0.00000 -0.00000 -0.00000 -3.13489 D72 -0.00207 -0.00000 0.00000 -0.00000 -0.00000 -0.00207 D73 3.14035 -0.00000 0.00000 -0.00001 -0.00001 3.14034 D74 0.00769 0.00000 0.00000 0.00000 0.00000 0.00769 D75 -0.00019 0.00000 0.00000 0.00000 0.00000 -0.00018 D76 -3.13285 0.00001 0.00000 0.00001 0.00001 -3.13283 D77 3.13573 0.00000 0.00000 0.00000 0.00000 3.13573 D78 -0.00406 0.00000 0.00000 0.00000 0.00000 -0.00405 D79 0.00278 0.00000 0.00000 0.00000 0.00000 0.00278 D80 -3.13701 0.00000 0.00000 0.00001 0.00001 -3.13700 D81 0.00155 -0.00000 0.00000 -0.00000 -0.00000 0.00155 D82 -3.13988 0.00000 0.00000 0.00001 0.00001 -3.13988 D83 3.13405 -0.00001 0.00000 -0.00001 -0.00001 3.13404 D84 -0.00738 -0.00000 0.00000 -0.00000 -0.00000 -0.00738 D85 0.00533 -0.00000 0.00000 -0.00001 -0.00001 0.00532 D86 -3.12735 0.00001 0.00000 0.00001 0.00001 -3.12734 D87 3.14028 -0.00002 0.00000 -0.00004 -0.00004 3.14024 D88 0.00761 -0.00001 0.00000 -0.00003 -0.00003 0.00758 D89 -2.96528 -0.00000 0.00000 -0.00000 -0.00000 -2.96528 D90 0.17588 0.00001 0.00000 0.00002 0.00002 0.17590 D91 0.18319 0.00002 0.00000 0.00004 0.00004 0.18323 D92 -2.95884 0.00003 0.00000 0.00006 0.00006 -2.95877 D93 3.14090 0.00000 0.00000 0.00000 0.00000 3.14090 D94 -0.00128 -0.00000 0.00000 -0.00000 -0.00000 -0.00128 D95 -0.00251 -0.00000 0.00000 -0.00000 -0.00000 -0.00251 D96 3.13850 -0.00000 0.00000 -0.00000 -0.00000 3.13849 D97 3.14021 -0.00000 0.00000 -0.00000 -0.00000 3.14021 D98 -0.00079 0.00000 0.00000 0.00000 0.00000 -0.00079 D99 -0.00154 -0.00000 0.00000 -0.00001 -0.00001 -0.00155 D100 3.14064 -0.00000 0.00000 -0.00001 -0.00001 3.14064 D101 -3.13411 0.00001 0.00000 0.00002 0.00002 -3.13409 D102 0.02043 0.00001 0.00000 0.00001 0.00001 0.02045 D103 0.00792 -0.00000 0.00000 -0.00000 -0.00000 0.00791 D104 -3.12072 -0.00001 0.00000 -0.00001 -0.00001 -3.12074 D105 3.13591 -0.00001 0.00000 -0.00003 -0.00003 3.13588 D106 -0.00340 -0.00000 0.00000 -0.00001 -0.00001 -0.00341 D107 -0.00611 -0.00000 0.00000 -0.00001 -0.00001 -0.00611 D108 3.13777 0.00001 0.00000 0.00001 0.00001 3.13778 D109 -0.00441 0.00001 0.00000 0.00001 0.00001 -0.00440 D110 -3.13953 0.00000 0.00000 0.00000 0.00000 -3.13953 D111 3.12440 0.00001 0.00000 0.00002 0.00002 3.12441 D112 -0.01072 0.00000 0.00000 0.00001 0.00001 -0.01072 D113 0.00083 0.00001 0.00000 0.00001 0.00001 0.00085 D114 -3.13927 0.00001 0.00000 0.00002 0.00002 -3.13925 D115 3.14011 -0.00000 0.00000 -0.00001 -0.00001 3.14010 D116 0.00002 -0.00000 0.00000 -0.00001 -0.00001 0.00001 D117 -0.00098 -0.00000 0.00000 -0.00001 -0.00001 -0.00098 D118 -3.13937 -0.00001 0.00000 -0.00001 -0.00001 -3.13938 D119 3.13418 0.00000 0.00000 0.00000 0.00000 3.13419 D120 -0.00421 -0.00000 0.00000 -0.00001 -0.00001 -0.00422 D121 0.00275 -0.00000 0.00000 -0.00001 -0.00001 0.00275 D122 3.14115 0.00000 0.00000 0.00000 0.00000 3.14115 D123 -3.14032 -0.00000 0.00000 -0.00001 -0.00001 -3.14033 D124 -0.00193 -0.00000 0.00000 -0.00000 -0.00000 -0.00193 Item Value Threshold Converged? Maximum Force 0.023293 0.000002 NO RMS Force 0.001445 0.000001 NO Maximum Displacement 0.044300 0.000006 NO RMS Displacement 0.003135 0.000004 NO Predicted change in Energy=-7.341219D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.755125 -1.548597 2.614062 2 9 0 -3.556971 -0.926596 1.739783 3 9 0 -6.938065 -0.987603 -1.494127 4 8 0 -0.783896 0.308712 -1.220121 5 7 0 -2.205193 2.003354 0.787989 6 7 0 1.568701 -1.037103 0.239902 7 7 0 -1.993801 2.744594 -0.319033 8 7 0 -3.830503 3.465947 0.770436 9 7 0 8.711256 0.777345 -1.742685 10 6 0 -1.507155 -0.179147 -0.116358 11 6 0 -0.867513 -1.538004 0.289232 12 6 0 -1.389181 0.832735 1.048761 13 6 0 -2.976585 -0.397494 -0.489915 14 6 0 -0.780071 -2.487324 -0.908401 15 6 0 0.497864 -1.349312 0.899500 16 6 0 -3.935333 -0.765590 0.451977 17 6 0 -3.419978 -0.236297 -1.803202 18 6 0 2.667824 -0.931031 1.068483 19 6 0 -5.270430 -0.970070 0.150807 20 6 0 -4.751380 -0.432368 -2.159103 21 6 0 -3.309111 2.436291 1.415851 22 6 0 2.413762 -1.170576 2.391486 23 6 0 -5.651855 -0.795971 -1.171011 24 6 0 3.972731 -0.573802 0.480629 25 6 0 -2.992376 3.610363 -0.284909 26 6 0 5.155874 -0.654660 1.226847 27 6 0 4.033768 -0.144873 -0.851359 28 6 0 6.372939 -0.306987 0.662630 29 6 0 5.246685 0.203489 -1.426607 30 6 0 6.419697 0.124292 -0.668456 31 6 0 7.680750 0.483743 -1.259736 32 1 0 -1.520013 -1.971913 1.054241 33 1 0 -0.344779 1.142720 1.134199 34 1 0 -1.720627 0.404178 1.994511 35 1 0 -0.119039 -2.066173 -1.666531 36 1 0 -1.768784 -2.645189 -1.345174 37 1 0 -0.381086 -3.452761 -0.590175 38 1 0 -1.022255 1.245294 -1.335758 39 1 0 -2.693805 0.041673 -2.557994 40 1 0 -5.981148 -1.251602 0.917465 41 1 0 -5.092840 -0.308151 -3.179533 42 1 0 -3.679713 1.979891 2.323212 43 1 0 3.092611 -1.139232 3.230704 44 1 0 -3.112364 4.369713 -1.044095 45 1 0 5.132518 -1.002874 2.253729 46 1 0 3.117231 -0.086988 -1.426475 47 1 0 7.286733 -0.372552 1.242278 48 1 0 5.291379 0.537322 -2.457178 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.443581 0.000000 3 F 8.739399 4.679070 0.000000 4 O 4.529806 4.239925 6.295181 0.000000 5 N 4.971356 3.364197 6.045987 2.987373 0.000000 6 N 2.561282 5.341757 8.681842 3.078571 4.877197 7 N 5.881423 4.489974 6.305227 2.865196 1.348934 8 N 7.040781 4.506539 5.883816 4.817910 2.186577 9 N 9.364362 12.866250 15.750494 9.521061 11.272811 10 C 3.801118 2.864557 5.660975 1.406912 2.463414 11 C 2.835119 3.116264 6.350978 2.386525 3.818293 12 C 3.566365 2.876121 6.369460 2.405992 1.450594 13 C 4.988523 2.363969 4.129164 2.416570 2.827040 14 C 3.955474 4.142454 6.364993 2.813361 5.007484 15 C 1.745170 4.162505 7.820060 2.980729 4.308053 16 C 5.223802 1.351861 3.585110 3.725800 3.282276 17 C 6.218185 3.612205 3.610669 2.754259 3.634007 18 C 2.535472 6.260889 9.941995 4.323082 5.695224 19 C 6.535261 2.337238 2.342461 4.862481 4.317746 20 C 7.372290 4.107578 2.352036 4.143889 4.593600 21 C 5.816619 3.387533 5.775840 4.225121 1.341745 22 C 1.715668 6.011147 10.128581 5.045495 5.829218 23 C 7.479479 3.588639 1.339949 4.991969 4.853182 24 C 3.981802 7.642403 11.095781 5.128049 6.700965 25 C 7.004475 5.000215 6.178346 4.080796 2.086444 26 C 4.700009 8.732165 12.400722 6.495892 7.838555 27 C 4.972835 8.058811 11.022907 4.853001 6.799042 28 C 6.075320 10.007361 13.501765 7.425909 8.884691 29 C 6.290542 9.423771 12.243014 6.035032 7.979626 30 C 6.757282 10.316873 13.429365 7.227039 8.946554 31 C 8.191520 11.716336 14.694542 8.466548 10.209518 32 H 2.790787 2.389948 6.067811 3.303913 4.042661 33 H 3.262356 3.868718 7.410654 2.535984 2.078868 34 H 3.213490 2.282106 6.428788 3.349692 2.061034 35 H 4.399490 4.972020 6.905951 2.506272 5.190159 36 H 4.821637 3.958300 5.430584 3.116276 5.133204 37 H 3.896658 4.679365 7.063151 3.835071 5.915732 38 H 5.154220 4.538816 6.325166 0.973331 2.546429 39 H 6.416715 4.489264 4.494994 2.347119 3.909288 40 H 6.952987 2.580402 2.607903 5.832262 4.986917 41 H 8.324851 5.190477 2.589808 4.773554 5.424278 42 H 5.674735 2.967006 5.830519 4.871735 2.128772 43 H 2.451871 6.817991 11.088800 6.077310 6.626419 44 H 7.960275 5.999879 6.598436 4.684493 3.127163 45 H 4.425972 8.705009 12.639052 6.985117 8.063982 46 H 4.903242 7.434723 10.095775 3.926570 6.132012 47 H 6.776929 10.869240 14.498658 8.465375 9.795303 48 H 7.116610 9.902063 12.361722 6.204156 8.299335 6 7 8 9 10 6 N 0.000000 7 N 5.225425 0.000000 8 N 7.050555 2.254056 0.000000 9 N 7.631446 10.977026 13.070580 0.000000 10 C 3.213082 2.970886 4.412602 10.391137 0.000000 11 C 2.487664 4.469805 5.835272 10.061925 1.555680 12 C 3.591603 2.427268 3.601572 10.479221 1.547684 13 C 4.647726 3.296632 4.152570 11.813353 1.531811 14 C 2.989727 5.403097 6.896743 10.071712 2.546304 15 C 1.295853 4.945026 6.475966 8.886147 2.534040 16 C 5.514806 4.084776 4.244798 12.928008 2.561829 17 C 5.449998 3.622492 4.527555 12.173658 2.551000 18 C 1.380532 6.096406 7.851783 6.880719 4.404500 19 C 6.840040 4.975518 4.704847 14.217114 3.854761 20 C 6.787072 4.591643 4.962568 13.523290 3.842125 21 C 6.102489 2.198844 1.322347 12.538647 3.526361 22 C 2.315439 6.488612 7.944557 7.781015 4.758761 23 C 7.361063 5.161669 5.024986 14.460328 4.321030 24 C 2.460072 6.873915 8.791701 5.405770 5.526418 25 C 6.532824 1.322071 1.355385 12.129554 4.073656 26 C 3.740071 8.066135 9.896599 4.848660 6.813682 27 C 2.839628 6.705519 8.804260 4.850138 5.589565 28 C 4.877753 8.959807 10.879195 3.525485 7.919536 29 C 4.224202 7.752971 9.892723 3.525971 6.890392 30 C 5.070120 8.819015 10.876748 2.613750 7.951847 31 C 6.474491 9.979645 12.063336 1.175323 9.282474 32 H 3.328239 4.935159 5.915170 10.957193 2.141140 33 H 3.035259 2.719772 4.204757 9.509034 2.159245 34 H 3.996951 3.302220 3.914635 11.087383 2.200365 35 H 2.746259 5.336100 7.093527 9.277149 2.809052 36 H 4.029543 5.491207 6.787671 11.031908 2.767635 37 H 3.213425 6.409491 7.849730 10.094194 3.494150 38 H 3.795405 2.055610 4.153747 9.753245 1.936775 39 H 5.211616 3.578929 4.908786 11.457808 2.723690 40 H 7.583226 5.779053 5.186730 15.068502 4.715461 41 H 7.523300 5.206319 5.607100 13.921060 4.717714 42 H 6.402209 3.226226 2.154580 13.096326 3.915732 43 H 3.358218 7.318219 8.671222 7.744484 5.769093 44 H 7.265994 2.101882 2.150591 12.377040 4.912180 45 H 4.093588 8.452636 10.124538 5.652245 7.097965 46 H 2.465254 5.947010 8.106835 5.669231 4.807270 47 H 5.843139 9.913758 11.770711 3.501648 8.900323 48 H 4.859156 7.906805 10.109554 3.501952 7.225845 11 12 13 14 15 11 C 0.000000 12 C 2.543507 0.000000 13 C 2.521114 2.529988 0.000000 14 C 1.530745 3.901832 3.060587 0.000000 15 C 1.507411 2.888693 3.861118 2.489317 0.000000 16 C 3.167748 3.064912 1.393503 3.843263 4.493801 17 C 3.547929 3.660691 1.395459 3.582862 4.888035 18 C 3.670729 4.423861 5.879848 4.268266 2.216357 19 C 4.441553 4.372702 2.449509 4.856677 5.829030 20 C 4.722414 4.816146 2.436658 4.643101 6.144136 21 C 4.798509 2.528295 3.431159 6.003347 5.393558 22 C 3.914236 4.503171 6.160842 4.777411 2.434879 23 C 5.056960 5.074491 2.789219 5.163711 6.512469 24 C 4.939056 5.572362 7.018976 5.308492 3.584907 25 C 5.599140 3.473345 4.013128 6.516503 6.179237 26 C 6.159595 6.714299 8.315665 6.569123 4.720884 27 C 5.221525 5.828770 7.024209 5.353819 4.125385 28 C 7.353841 7.854844 9.420730 7.641175 5.971520 29 C 6.584855 7.110423 8.298237 6.620483 5.511194 30 C 7.535504 8.026786 9.412452 7.662556 6.300642 31 C 8.919617 9.365608 10.721380 8.974194 7.721155 32 H 1.095113 2.807704 2.642880 2.159890 2.117406 33 H 2.858933 1.092779 3.454910 4.187948 2.641089 34 H 2.721737 1.089936 2.896978 4.203847 3.032405 35 H 2.159672 4.170101 3.512049 1.090455 2.734771 36 H 2.170123 4.239220 2.691168 1.092358 3.443190 37 H 2.162466 4.697642 4.010152 1.092028 2.723267 38 H 3.226653 2.447606 2.689537 3.764801 3.746882 39 H 3.733285 3.916185 2.133022 3.574823 4.906716 40 H 5.160036 5.044588 3.426021 5.649071 6.479774 41 H 5.603415 5.735607 3.423531 5.339177 6.998465 42 H 4.941774 2.861246 3.749671 6.229547 5.528354 43 H 4.949128 5.360596 7.157396 5.826424 3.494475 44 H 6.458966 4.456413 4.801230 7.244098 7.036942 45 H 6.336086 6.881422 8.582052 6.867414 4.840865 46 H 4.574635 5.223067 6.173180 4.606406 3.723533 47 H 8.292062 8.761372 10.408497 8.612258 6.867335 48 H 7.055615 7.550415 8.550043 6.957708 6.148533 16 17 18 19 20 16 C 0.000000 17 C 2.373093 0.000000 18 C 6.633937 6.766872 0.000000 19 C 1.383836 2.789400 7.991216 0.000000 20 C 2.755850 1.392028 8.106205 2.427802 0.000000 21 C 3.401948 4.185370 6.869008 4.129214 4.805168 22 C 6.651069 7.245744 1.368308 8.006726 8.520098 23 C 2.362511 2.386247 8.616880 1.386722 1.385420 24 C 7.910441 7.744800 1.475116 9.257529 9.115826 25 C 4.536643 4.157505 7.381991 5.134175 4.790655 26 C 9.124844 9.105024 2.508357 10.486428 10.472237 27 C 8.098799 7.514832 2.483877 9.394328 8.886601 28 C 10.320618 10.098838 3.779157 11.673461 11.477298 29 C 9.422188 8.685981 3.763394 10.699308 10.045006 30 C 10.453416 9.911451 4.266991 11.769787 11.283831 31 C 11.807801 11.137323 5.705403 13.108634 12.498239 32 H 2.766172 3.845414 4.315277 3.985663 4.810146 33 H 4.123003 4.470666 3.657941 5.449127 5.722314 34 H 2.941546 4.209587 4.679616 4.229528 5.209394 35 H 4.554524 3.776682 4.066380 5.571445 4.936652 36 H 3.384757 2.956178 5.333626 4.159989 3.801964 37 H 4.575985 4.588239 4.290235 5.533398 5.539293 38 H 3.965561 2.857042 4.912581 5.016444 4.171189 39 H 3.354548 1.083654 6.545575 3.873013 2.148824 40 H 2.153659 3.872011 8.656228 1.082656 3.413026 41 H 3.838872 2.167469 8.869133 3.400124 1.083191 42 H 3.332346 4.691082 7.095001 3.993995 5.201790 43 H 7.566567 8.280659 2.213367 8.913745 9.543473 44 H 5.411732 4.678269 8.122280 5.882034 5.195152 45 H 9.248164 9.496922 2.735816 10.613421 10.839281 46 H 7.329921 6.549757 2.671926 8.580240 7.910188 47 H 11.256723 11.132258 4.655795 12.618664 12.509561 48 H 9.761812 8.770058 4.633507 10.982971 10.093867 21 22 23 24 25 21 C 0.000000 22 C 6.834664 0.000000 23 C 4.756871 8.825299 0.000000 24 C 7.934766 2.537301 9.767800 0.000000 25 C 2.090778 7.697194 5.222431 8.161249 0.000000 26 C 9.013638 3.023530 11.071436 1.401145 9.320397 27 C 8.106820 3.767298 9.712744 1.400678 7.986824 28 C 10.091333 4.405657 12.173619 2.421841 10.195714 29 C 9.287982 4.948873 10.947256 2.421712 8.988458 30 C 10.214664 5.204559 12.117005 2.792020 10.044247 31 C 11.478164 6.618864 13.394174 4.230447 11.164302 32 H 4.771152 4.231425 4.838047 5.696839 5.926464 33 H 3.246524 3.813352 6.102259 4.691960 3.887531 34 H 2.643409 4.441915 5.188010 5.971817 4.134335 35 H 6.320587 4.866691 5.698334 4.855929 6.510607 36 H 5.984756 5.799208 4.304437 6.370965 6.461677 37 H 6.875929 4.680796 5.931012 5.328297 7.536560 38 H 3.770880 5.615603 5.062322 5.617674 3.252570 39 H 4.680196 7.214856 3.372748 7.352193 4.241651 40 H 4.581346 8.523722 2.162814 9.986488 5.832424 41 H 5.641915 9.387711 2.141174 9.780181 5.305238 42 H 1.081181 6.860069 4.878970 8.275044 3.151693 43 H 7.553814 1.079864 9.795847 2.942318 8.482055 44 H 3.134990 8.546115 5.757553 8.772781 1.080450 45 H 9.153742 2.727404 11.316994 2.161734 9.681970 46 H 7.466165 4.030615 8.801408 2.146139 7.231934 47 H 10.963194 5.069848 13.168534 3.406350 11.129060 48 H 9.621584 5.891277 11.098931 3.406486 9.098513 26 27 28 29 30 26 C 0.000000 27 C 2.416184 0.000000 28 C 1.385808 2.791086 0.000000 29 C 2.790248 1.386878 2.427745 0.000000 30 C 2.407527 2.408019 1.399992 1.398937 0.000000 31 C 3.722104 3.723225 2.455833 2.455822 1.438427 32 H 6.806792 6.149299 8.076140 7.528292 8.390516 33 H 5.787602 4.977149 6.888524 6.221282 7.074241 34 H 6.999765 6.443097 8.233193 7.764519 8.569399 35 H 6.179701 4.647764 7.117970 5.830945 6.967737 36 H 7.650385 6.337590 8.705522 7.572212 8.670594 37 H 6.464431 5.522797 7.555281 6.763105 7.684536 38 H 6.953132 5.265983 7.816139 6.355566 7.555434 39 H 8.742274 6.943173 9.628075 8.022318 9.307690 40 H 11.157299 10.229963 12.392768 11.561842 12.577328 41 H 11.161200 9.420299 12.092407 10.499538 11.791142 42 H 9.284960 8.607574 10.442373 9.843644 10.695392 43 H 2.916729 4.305551 4.248316 5.304100 5.279151 44 H 9.938071 8.454930 10.712394 9.347589 10.441498 45 H 1.084567 3.403673 2.134127 3.874690 3.386222 46 H 3.393881 1.083582 3.874583 2.149174 3.394925 47 H 2.149507 3.875168 1.084117 3.408309 2.156272 48 H 3.874432 2.150728 3.408201 1.084214 2.154814 31 32 33 34 35 31 C 0.000000 32 H 9.799938 0.000000 33 H 8.400851 3.329941 0.000000 34 H 9.948987 2.563233 1.782845 0.000000 35 H 8.216097 3.061733 4.265213 4.697973 0.000000 36 H 9.954457 2.504472 4.745876 4.522661 1.777692 37 H 8.996532 2.488808 4.908485 4.832282 1.774778 38 H 8.736592 4.038599 2.563237 3.505124 3.448337 39 H 10.464812 4.298902 4.512484 4.669453 3.444872 40 H 13.942707 4.520982 6.127676 4.696135 6.457932 41 H 12.941303 5.784292 6.577036 6.216910 5.488034 42 H 12.005670 4.678819 3.638186 2.535535 6.705750 43 H 6.621867 5.167849 4.627990 5.203609 5.929319 44 H 11.473385 6.866936 4.776816 5.186089 7.125170 45 H 4.587805 6.828908 5.988130 7.000899 6.639118 46 H 4.602091 5.586674 4.478252 5.945524 3.801084 47 H 2.673681 8.952770 7.781240 9.072028 8.134800 48 H 2.673168 8.063584 6.710498 8.306834 6.056066 36 37 38 39 40 36 H 0.000000 37 H 1.774233 0.000000 38 H 3.961471 4.799866 0.000000 39 H 3.089632 4.629476 2.395129 0.000000 40 H 4.980525 6.203126 5.991839 4.955603 0.000000 41 H 4.458247 6.228481 4.731000 2.502810 4.297044 42 H 6.204843 6.991600 4.581461 5.343677 4.208952 43 H 6.843956 5.658455 6.593229 8.269594 9.364658 44 H 7.148755 8.298013 3.770360 4.604238 6.608844 45 H 7.954702 6.670050 7.471273 9.246356 11.196475 46 H 5.515809 4.926058 4.349546 5.921573 9.467359 47 H 9.688249 8.464101 8.848897 10.687599 13.300936 48 H 7.823735 7.182153 6.451417 8.001187 11.902031 41 42 43 44 45 41 H 0.000000 42 H 6.124726 0.000000 43 H 10.429931 7.511115 0.000000 44 H 5.510426 4.167960 9.334029 0.000000 45 H 11.600040 9.303609 2.265898 10.378748 0.000000 46 H 8.398059 8.033094 4.774635 7.669175 4.294663 47 H 13.145736 11.267890 4.704497 11.655805 2.461905 48 H 10.443593 10.267115 6.324352 9.343817 4.958840 46 47 48 46 H 0.000000 47 H 4.958682 0.000000 48 H 2.485766 4.300614 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2892179 0.0617015 0.0598212 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3107.2162066695 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : TetraHydroFuran, Eps= 7.425700 Eps(inf)= 1.974025 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-44069.chk" B after Tr= 0.000426 0.000152 -0.000216 Rot= 1.000000 -0.000008 -0.000012 -0.000010 Ang= -0.00 deg. ExpMin= 1.17D-01 ExpMax= 2.19D+04 ExpMxC= 3.30D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 1009 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 1009 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= 41225547. Iteration 1 A*A^-1 deviation from unit magnitude is 4.44D-15 for 492. Iteration 1 A*A^-1 deviation from orthogonality is 3.17D-15 for 2304 2043. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 492. Iteration 1 A^-1*A deviation from orthogonality is 3.00D-15 for 2397 726. Error on total polarization charges = 0.00946 SCF Done: E(RM062X) = -1794.87932412 A.U. after 10 cycles NFock= 10 Conv=0.84D-08 -V/T= 2.0070 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000035184 0.000018029 0.000005152 2 9 0.000002166 -0.000002070 -0.000000263 3 9 0.000002333 0.000003510 0.000001543 4 8 0.000002813 -0.000002463 0.000003550 5 7 0.000062126 0.000052335 0.000054528 6 7 0.000000230 0.000020910 -0.000009942 7 7 -0.000012012 -0.000010210 -0.000007679 8 7 0.000001562 -0.000003354 0.000006744 9 7 -0.035997935 -0.010250519 0.016872400 10 6 0.000006028 0.000008144 -0.000008058 11 6 0.000001052 0.000013198 -0.000007812 12 6 -0.000029295 -0.000031243 -0.000013309 13 6 -0.000006917 0.000020064 0.000015369 14 6 0.000017117 0.000004416 -0.000006621 15 6 0.000020006 -0.000033425 -0.000009364 16 6 -0.000002148 0.000003353 0.000000910 17 6 0.000001059 -0.000005885 -0.000002596 18 6 0.000022208 -0.000033578 -0.000046252 19 6 0.000001683 -0.000003622 0.000000066 20 6 -0.000000995 0.000010162 0.000001926 21 6 -0.000041333 -0.000041804 -0.000034463 22 6 -0.000014342 0.000009747 0.000029085 23 6 -0.000001070 -0.000007159 -0.000001459 24 6 -0.000102157 -0.000024860 0.000041694 25 6 0.000000203 -0.000000866 0.000003865 26 6 0.000168287 0.000021278 -0.000006920 27 6 0.000103603 0.000043892 -0.000119060 28 6 -0.000012335 -0.000136936 0.000418519 29 6 -0.000374899 0.000036859 -0.000243561 30 6 0.000900078 0.000255749 -0.000415929 31 6 0.035223956 0.010037301 -0.016511335 32 1 -0.000015884 -0.000003925 -0.000017203 33 1 -0.000000290 0.000004782 -0.000001400 34 1 0.000009393 -0.000004349 0.000003593 35 1 -0.000004991 0.000004764 -0.000004809 36 1 -0.000000633 -0.000004963 0.000005055 37 1 0.000004998 0.000002234 -0.000005204 38 1 -0.000007619 0.000001179 -0.000003270 39 1 0.000000853 -0.000004516 -0.000000614 40 1 -0.000000617 0.000002464 0.000000420 41 1 0.000000419 -0.000001142 0.000000070 42 1 0.000017098 0.000016279 0.000019746 43 1 0.000002326 -0.000006384 0.000002969 44 1 0.000000034 0.000001250 0.000005989 45 1 0.000018568 0.000009912 -0.000010575 46 1 0.000012371 0.000011225 -0.000009256 47 1 -0.000009063 -0.000004295 -0.000008018 48 1 -0.000003217 0.000004530 0.000011776 ------------------------------------------------------------------- Cartesian Forces: Max 0.035997935 RMS 0.004788037 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.041056693 RMS 0.002547068 Search for a local minimum. Step number 103 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 4 5 6 7 8 9 10 11 12 13 14 15 16 17 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 63 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 -1 0 0 0 -1 ITU= 0 0 -1 0 -1 -1 0 0 -1 0 -1 0 0 -1 -1 0 -1 0 0 -1 ITU= -1 0 0 -1 0 -1 -1 0 0 -1 0 0 -1 -1 -1 0 -1 0 0 -1 ITU= -1 0 -1 -1 0 0 0 0 0 -1 0 0 0 0 0 -1 1 1 0 1 Use linear search instead of GDIIS. Skip linear search -- no minimum in search direction. Steepest descent instead of Quadratic search. Steepest descent step scaled to max of 0.05000. Iteration 1 RMS(Cart)= 0.00314104 RMS(Int)= 0.00000017 Iteration 2 RMS(Cart)= 0.00000033 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29789 0.00002 0.00000 0.00002 0.00002 3.29792 R2 3.24214 -0.00004 0.00000 -0.00005 -0.00005 3.24210 R3 2.55465 0.00000 0.00000 0.00000 0.00000 2.55465 R4 2.53214 -0.00000 0.00000 -0.00000 -0.00000 2.53213 R5 2.65868 -0.00000 0.00000 -0.00000 -0.00000 2.65868 R6 1.83933 0.00000 0.00000 0.00000 0.00000 1.83933 R7 2.54912 0.00000 0.00000 0.00000 0.00000 2.54912 R8 2.74123 -0.00000 0.00000 -0.00000 -0.00000 2.74122 R9 2.53553 0.00000 0.00000 0.00000 0.00000 2.53553 R10 2.44881 -0.00002 0.00000 -0.00003 -0.00003 2.44878 R11 2.60883 -0.00002 0.00000 -0.00002 -0.00002 2.60880 R12 2.49835 -0.00000 0.00000 -0.00000 -0.00000 2.49835 R13 2.49887 -0.00000 0.00000 -0.00000 -0.00000 2.49887 R14 2.56131 0.00000 0.00000 0.00000 0.00000 2.56131 R15 2.22104 -0.04106 0.00000 -0.05000 -0.05000 2.17104 R16 2.93981 0.00000 0.00000 0.00000 0.00000 2.93981 R17 2.92470 0.00000 0.00000 0.00000 0.00000 2.92470 R18 2.89470 -0.00000 0.00000 -0.00000 -0.00000 2.89470 R19 2.89269 0.00000 0.00000 0.00000 0.00000 2.89269 R20 2.84859 -0.00000 0.00000 -0.00001 -0.00001 2.84859 R21 2.06946 -0.00000 0.00000 -0.00000 -0.00000 2.06946 R22 2.06505 0.00000 0.00000 0.00000 0.00000 2.06505 R23 2.05968 0.00000 0.00000 0.00000 0.00000 2.05968 R24 2.63334 -0.00000 0.00000 -0.00000 -0.00000 2.63334 R25 2.63703 0.00000 0.00000 0.00000 0.00000 2.63703 R26 2.06066 -0.00000 0.00000 -0.00000 -0.00000 2.06066 R27 2.06426 -0.00000 0.00000 -0.00000 -0.00000 2.06426 R28 2.06363 -0.00000 0.00000 -0.00000 -0.00000 2.06363 R29 2.61507 -0.00000 0.00000 -0.00000 -0.00000 2.61507 R30 2.63055 -0.00000 0.00000 -0.00000 -0.00000 2.63055 R31 2.04781 -0.00000 0.00000 -0.00000 -0.00000 2.04781 R32 2.58573 0.00001 0.00000 0.00002 0.00002 2.58574 R33 2.78756 -0.00008 0.00000 -0.00010 -0.00010 2.78747 R34 2.62053 0.00000 0.00000 0.00000 0.00000 2.62053 R35 2.04592 -0.00000 0.00000 -0.00000 -0.00000 2.04592 R36 2.61806 0.00000 0.00000 0.00000 0.00000 2.61807 R37 2.04693 -0.00000 0.00000 -0.00000 -0.00000 2.04693 R38 2.04314 0.00000 0.00000 0.00000 0.00000 2.04314 R39 2.04065 0.00000 0.00000 0.00001 0.00001 2.04065 R40 2.64778 0.00013 0.00000 0.00015 0.00015 2.64793 R41 2.64690 0.00012 0.00000 0.00015 0.00015 2.64704 R42 2.04175 -0.00000 0.00000 -0.00000 -0.00000 2.04175 R43 2.61880 -0.00016 0.00000 -0.00019 -0.00019 2.61861 R44 2.04954 -0.00001 0.00000 -0.00002 -0.00002 2.04952 R45 2.62082 -0.00015 0.00000 -0.00019 -0.00019 2.62063 R46 2.04767 -0.00001 0.00000 -0.00001 -0.00001 2.04767 R47 2.64560 0.00030 0.00000 0.00037 0.00037 2.64597 R48 2.04868 -0.00001 0.00000 -0.00001 -0.00001 2.04867 R49 2.64361 0.00031 0.00000 0.00038 0.00038 2.64398 R50 2.04887 -0.00001 0.00000 -0.00001 -0.00001 2.04885 R51 2.71823 -0.00088 0.00000 -0.00107 -0.00107 2.71716 A1 1.56069 0.00000 0.00000 0.00001 0.00001 1.56070 A2 1.87652 -0.00000 0.00000 -0.00000 -0.00000 1.87652 A3 2.09765 -0.00000 0.00000 -0.00000 -0.00000 2.09765 A4 1.91309 0.00000 0.00000 0.00000 0.00000 1.91310 A5 2.26412 -0.00000 0.00000 -0.00000 -0.00000 2.26411 A6 1.95080 -0.00002 0.00000 -0.00003 -0.00003 1.95077 A7 1.79292 -0.00000 0.00000 -0.00000 -0.00000 1.79291 A8 1.79177 0.00000 0.00000 0.00000 0.00000 1.79178 A9 1.87136 -0.00000 0.00000 -0.00000 -0.00000 1.87135 A10 1.90150 -0.00000 0.00000 -0.00000 -0.00000 1.90150 A11 1.92970 0.00000 0.00000 0.00000 0.00000 1.92970 A12 1.92141 0.00000 0.00000 0.00000 0.00000 1.92141 A13 1.91080 -0.00000 0.00000 -0.00000 -0.00000 1.91080 A14 1.92826 0.00000 0.00000 0.00000 0.00000 1.92827 A15 1.94036 0.00000 0.00000 0.00000 0.00000 1.94037 A16 1.94834 -0.00000 0.00000 -0.00000 -0.00000 1.94834 A17 1.85796 0.00000 0.00000 0.00000 0.00000 1.85796 A18 1.92052 -0.00000 0.00000 -0.00000 -0.00000 1.92051 A19 1.91225 -0.00000 0.00000 -0.00000 -0.00000 1.91225 A20 1.88228 0.00000 0.00000 0.00000 0.00000 1.88228 A21 1.92773 -0.00000 0.00000 -0.00000 -0.00000 1.92773 A22 1.89945 -0.00000 0.00000 -0.00000 -0.00000 1.89945 A23 1.87783 0.00000 0.00000 0.00000 0.00000 1.87783 A24 1.89354 -0.00000 0.00000 -0.00000 -0.00000 1.89354 A25 1.95301 0.00001 0.00000 0.00001 0.00001 1.95302 A26 1.91169 -0.00000 0.00000 -0.00000 -0.00000 1.91169 A27 2.13272 -0.00000 0.00000 -0.00000 -0.00000 2.13271 A28 2.11512 0.00000 0.00000 0.00000 0.00000 2.11512 A29 2.03535 0.00000 0.00000 0.00000 0.00000 2.03535 A30 1.91671 0.00000 0.00000 0.00000 0.00000 1.91671 A31 1.92917 -0.00000 0.00000 -0.00000 -0.00000 1.92917 A32 1.91894 0.00000 0.00000 0.00000 0.00000 1.91894 A33 1.90340 0.00000 0.00000 0.00000 0.00000 1.90341 A34 1.89923 -0.00000 0.00000 -0.00000 -0.00000 1.89923 A35 1.89594 -0.00000 0.00000 -0.00000 -0.00000 1.89594 A36 1.98862 0.00001 0.00000 0.00001 0.00001 1.98863 A37 2.11411 0.00000 0.00000 0.00000 0.00000 2.11411 A38 2.18045 -0.00001 0.00000 -0.00001 -0.00001 2.18044 A39 2.07463 -0.00000 0.00000 -0.00000 -0.00000 2.07463 A40 2.04851 0.00000 0.00000 0.00000 0.00000 2.04851 A41 2.16001 -0.00000 0.00000 -0.00000 -0.00000 2.16001 A42 2.12733 -0.00000 0.00000 -0.00000 -0.00000 2.12733 A43 2.06260 0.00000 0.00000 0.00000 0.00000 2.06260 A44 2.09322 0.00000 0.00000 0.00000 0.00000 2.09322 A45 2.00318 0.00003 0.00000 0.00004 0.00004 2.00322 A46 2.07569 -0.00002 0.00000 -0.00002 -0.00002 2.07567 A47 2.20429 -0.00001 0.00000 -0.00001 -0.00001 2.20428 A48 2.04234 -0.00000 0.00000 -0.00000 -0.00000 2.04234 A49 2.11490 0.00000 0.00000 0.00000 0.00000 2.11490 A50 2.12594 0.00000 0.00000 0.00000 0.00000 2.12594 A51 2.06721 -0.00000 0.00000 -0.00000 -0.00000 2.06721 A52 2.12494 -0.00000 0.00000 -0.00000 -0.00000 2.12494 A53 2.09104 0.00000 0.00000 0.00000 0.00000 2.09104 A54 1.92544 -0.00000 0.00000 -0.00000 -0.00000 1.92544 A55 2.13948 0.00000 0.00000 0.00000 0.00000 2.13948 A56 2.21825 0.00000 0.00000 0.00000 0.00000 2.21825 A57 1.92145 -0.00002 0.00000 -0.00002 -0.00002 1.92143 A58 2.10985 0.00001 0.00000 0.00001 0.00001 2.10986 A59 2.25185 0.00001 0.00000 0.00002 0.00002 2.25187 A60 2.06681 -0.00000 0.00000 -0.00000 -0.00000 2.06681 A61 2.08225 -0.00000 0.00000 -0.00000 -0.00000 2.08225 A62 2.13412 0.00000 0.00000 0.00000 0.00000 2.13412 A63 2.11854 -0.00004 0.00000 -0.00004 -0.00004 2.11850 A64 2.08481 -0.00006 0.00000 -0.00007 -0.00007 2.08475 A65 2.07983 0.00009 0.00000 0.00011 0.00011 2.07994 A66 2.00136 0.00000 0.00000 0.00000 0.00000 2.00136 A67 2.12467 -0.00000 0.00000 -0.00000 -0.00000 2.12467 A68 2.15714 0.00000 0.00000 0.00000 0.00000 2.15714 A69 2.10631 0.00001 0.00000 0.00001 0.00001 2.10632 A70 2.09971 0.00001 0.00000 0.00002 0.00002 2.09973 A71 2.07710 -0.00002 0.00000 -0.00003 -0.00003 2.07707 A72 2.10536 0.00001 0.00000 0.00001 0.00001 2.10538 A73 2.07627 0.00001 0.00000 0.00001 0.00001 2.07629 A74 2.10155 -0.00002 0.00000 -0.00003 -0.00003 2.10152 A75 2.08716 -0.00009 0.00000 -0.00011 -0.00011 2.08704 A76 2.10296 0.00004 0.00000 0.00005 0.00005 2.10301 A77 2.09305 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0.00001 0.00001 0.02045 D103 0.00791 -0.00000 0.00000 -0.00000 -0.00000 0.00791 D104 -3.12074 -0.00000 0.00000 -0.00001 -0.00001 -3.12074 D105 3.13588 -0.00001 0.00000 -0.00002 -0.00002 3.13586 D106 -0.00341 -0.00000 0.00000 -0.00001 -0.00001 -0.00342 D107 -0.00611 -0.00000 0.00000 -0.00001 -0.00001 -0.00612 D108 3.13778 0.00001 0.00000 0.00001 0.00001 3.13779 D109 -0.00440 0.00001 0.00000 0.00001 0.00001 -0.00439 D110 -3.13953 0.00000 0.00000 0.00000 0.00000 -3.13953 D111 3.12441 0.00001 0.00000 0.00001 0.00001 3.12442 D112 -0.01072 0.00000 0.00000 0.00001 0.00001 -0.01071 D113 0.00085 0.00001 0.00000 0.00001 0.00001 0.00085 D114 -3.13925 0.00001 0.00000 0.00001 0.00001 -3.13924 D115 3.14010 -0.00000 0.00000 -0.00001 -0.00001 3.14010 D116 0.00001 -0.00000 0.00000 -0.00000 -0.00000 0.00001 D117 -0.00098 -0.00000 0.00000 -0.00000 -0.00000 -0.00098 D118 -3.13938 -0.00001 0.00000 -0.00001 -0.00001 -3.13939 D119 3.13419 0.00000 0.00000 0.00000 0.00000 3.13419 D120 -0.00422 -0.00000 0.00000 -0.00000 -0.00000 -0.00422 D121 0.00275 -0.00000 0.00000 -0.00000 -0.00000 0.00275 D122 3.14115 0.00000 0.00000 0.00000 0.00000 3.14115 D123 -3.14033 -0.00000 0.00000 -0.00001 -0.00001 -3.14034 D124 -0.00193 0.00000 0.00000 0.00000 0.00000 -0.00193 Item Value Threshold Converged? Maximum Force 0.041057 0.000002 NO RMS Force 0.002547 0.000001 NO Maximum Displacement 0.044487 0.000006 NO RMS Displacement 0.003141 0.000004 NO Predicted change in Energy=-1.974368D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.755899 -1.548474 2.613750 2 9 0 -3.556241 -0.926557 1.739785 3 9 0 -6.937589 -0.987722 -1.493858 4 8 0 -0.783441 0.308800 -1.220342 5 7 0 -2.204630 2.003403 0.787870 6 7 0 1.569281 -1.036922 0.239530 7 7 0 -1.993358 2.744628 -0.319187 8 7 0 -3.829991 3.465939 0.770428 9 7 0 8.687714 0.771292 -1.732353 10 6 0 -1.506602 -0.179077 -0.116525 11 6 0 -0.866889 -1.537917 0.289014 12 6 0 -1.388567 0.832811 1.048583 13 6 0 -2.976053 -0.397472 -0.489966 14 6 0 -0.779489 -2.487226 -0.908632 15 6 0 0.498519 -1.349184 0.899194 16 6 0 -3.934714 -0.765584 0.452006 17 6 0 -3.419552 -0.236311 -1.803222 18 6 0 2.668428 -0.930820 1.068055 19 6 0 -5.269828 -0.970111 0.150945 20 6 0 -4.750975 -0.432430 -2.159016 21 6 0 -3.308513 2.436312 1.415815 22 6 0 2.414485 -1.170390 2.391085 23 6 0 -5.651361 -0.796046 -1.170847 24 6 0 3.973227 -0.573511 0.480138 25 6 0 -2.991959 3.610363 -0.284993 26 6 0 5.156465 -0.654339 1.226361 27 6 0 4.034054 -0.144519 -0.851921 28 6 0 6.373416 -0.306608 0.662180 29 6 0 5.246767 0.203948 -1.427295 30 6 0 6.419981 0.124775 -0.669084 31 6 0 7.680463 0.484201 -1.260216 32 1 0 -1.519325 -1.971855 1.054060 33 1 0 -0.344166 1.142828 1.133931 34 1 0 -1.719918 0.404251 1.994365 35 1 0 -0.118524 -2.066046 -1.666803 36 1 0 -1.768226 -2.645126 -1.345337 37 1 0 -0.380447 -3.452650 -0.590439 38 1 0 -1.021841 1.245375 -1.335965 39 1 0 -2.693445 0.041665 -2.558076 40 1 0 -5.980477 -1.251651 0.917663 41 1 0 -5.092518 -0.308244 -3.179422 42 1 0 -3.679016 1.979924 2.323224 43 1 0 3.093390 -1.139020 3.230261 44 1 0 -3.112036 4.369695 -1.044182 45 1 0 5.133175 -1.002584 2.253226 46 1 0 3.117445 -0.086689 -1.426921 47 1 0 7.287247 -0.372133 1.241760 48 1 0 5.291339 0.537821 -2.457851 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.443551 0.000000 3 F 8.739372 4.679070 0.000000 4 O 4.529823 4.239914 6.295181 0.000000 5 N 4.971358 3.364174 6.045991 2.987369 0.000000 6 N 2.561288 5.341715 8.681813 3.078554 4.877156 7 N 5.881433 4.489941 6.305212 2.865176 1.348935 8 N 7.040778 4.506508 5.883812 4.817899 2.186575 9 N 9.337217 12.839505 15.725810 9.496254 11.247790 10 C 3.801126 2.864547 5.660969 1.406911 2.463411 11 C 2.835128 3.116266 6.350964 2.386521 3.818293 12 C 3.566370 2.876099 6.369457 2.405989 1.450592 13 C 4.988519 2.363967 4.129159 2.416571 2.827041 14 C 3.955483 4.142481 6.364997 2.813350 5.007484 15 C 1.745183 4.162485 7.820041 2.980732 4.308044 16 C 5.223782 1.351861 3.585106 3.725797 3.282269 17 C 6.218183 3.612205 3.610666 2.754264 3.634022 18 C 2.535437 6.260810 9.941941 4.323056 5.695161 19 C 6.535235 2.337239 2.342459 4.862479 4.317742 20 C 7.372279 4.107578 2.352034 4.143893 4.593614 21 C 5.816615 3.387508 5.775845 4.225117 1.341746 22 C 1.715644 6.011091 10.128545 5.045507 5.829192 23 C 7.479458 3.588639 1.339947 4.991971 4.853188 24 C 3.981715 7.642267 11.095681 5.127962 6.700829 25 C 7.004481 5.000179 6.178328 4.080777 2.086442 26 C 4.699926 8.732065 12.400680 6.495881 7.838468 27 C 4.972753 8.058605 11.022705 4.852782 6.798799 28 C 6.075143 10.007180 13.501676 7.425848 8.884527 29 C 6.290384 9.423449 12.242672 6.034670 7.979243 30 C 6.757114 10.316635 13.429169 7.226828 8.946277 31 C 8.190786 11.715536 14.693828 8.465816 10.208707 32 H 2.790793 2.389957 6.067782 3.303909 4.042670 33 H 3.262378 3.868700 7.410650 2.535974 2.078864 34 H 3.213478 2.282092 6.428792 3.349692 2.061035 35 H 4.399503 4.972039 6.905964 2.506259 5.190151 36 H 4.821640 3.958340 5.430595 3.116264 5.133210 37 H 3.896664 4.679397 7.063154 3.835060 5.915733 38 H 5.154241 4.538801 6.325166 0.973332 2.546424 39 H 6.416721 4.489263 4.494992 2.347128 3.909311 40 H 6.952955 2.580405 2.607902 5.832260 4.986908 41 H 8.324842 5.190477 2.589807 4.773561 5.424299 42 H 5.674722 2.967003 5.830551 4.871742 2.128774 43 H 2.451857 6.817936 11.088765 6.077324 6.626395 44 H 7.960284 5.999840 6.598407 4.684470 3.127162 45 H 4.425892 8.704904 12.638995 6.985109 8.063908 46 H 4.903136 7.434480 10.095546 3.926321 6.131742 47 H 6.776773 10.869069 14.498569 8.465319 9.795148 48 H 7.116458 9.901728 12.361360 6.203776 8.298926 6 7 8 9 10 6 N 0.000000 7 N 5.225388 0.000000 8 N 7.050513 2.254056 0.000000 9 N 7.604608 10.953374 13.046761 0.000000 10 C 3.213056 2.970868 4.412591 10.365240 0.000000 11 C 2.487643 4.469791 5.835264 10.035378 1.555680 12 C 3.591564 2.427264 3.601567 10.453173 1.547684 13 C 4.647700 3.296611 4.152559 11.787833 1.531809 14 C 2.989712 5.403075 6.896736 10.046113 2.546306 15 C 1.295838 4.945017 6.475954 8.859141 2.534037 16 C 5.514773 4.084751 4.244779 12.901903 2.561824 17 C 5.449978 3.622483 4.527558 12.149328 2.551000 18 C 1.380520 6.096360 7.851720 6.853560 4.404454 19 C 6.840009 4.975496 4.704830 14.191275 3.854756 20 C 6.787051 4.591636 4.962573 13.499235 3.842123 21 C 6.102448 2.198846 1.322345 12.513701 3.526359 22 C 2.315464 6.488607 7.944529 7.754114 4.758753 23 C 7.361035 5.161654 5.024982 14.435404 4.321026 24 C 2.460000 6.873799 8.791566 5.378662 5.526311 25 C 6.532785 1.322070 1.355386 12.106607 4.073638 26 C 3.740066 8.066081 9.896512 4.822462 6.813639 27 C 2.839500 6.705272 8.804012 4.823943 5.589354 28 C 4.877674 8.959689 10.879032 3.500233 7.919427 29 C 4.223976 7.752572 9.892325 3.500722 6.890053 30 C 5.069952 8.818749 10.876465 2.586723 7.951627 31 C 6.473763 9.978872 12.062538 1.148864 9.281710 32 H 3.328220 4.935152 5.915169 10.930353 2.141141 33 H 3.035216 2.719770 4.204754 9.483063 2.159243 34 H 3.996906 3.302220 3.914634 11.060830 2.200371 35 H 2.746250 5.336071 7.093513 9.252276 2.809052 36 H 4.029525 5.491185 6.787669 11.006742 2.767638 37 H 3.213414 6.409471 7.849725 10.068624 3.494152 38 H 3.795388 2.055589 4.153734 9.729200 1.936774 39 H 5.211601 3.578932 4.908801 11.434376 2.723692 40 H 7.583193 5.779028 5.186706 15.042298 4.715455 41 H 7.523282 5.206319 5.607115 13.897993 4.717713 42 H 6.402168 3.226228 2.154578 13.070751 3.915743 43 H 3.358244 7.318217 8.671195 7.718374 5.769089 44 H 7.265959 2.101881 2.150592 12.355412 4.912159 45 H 4.093591 8.452596 10.124462 5.627276 7.097924 46 H 2.465120 5.946742 8.106563 5.644229 4.807025 47 H 5.843077 9.913646 11.770553 3.480528 8.900224 48 H 4.858950 7.906370 10.109120 3.480836 7.225493 11 12 13 14 15 11 C 0.000000 12 C 2.543511 0.000000 13 C 2.521110 2.529989 0.000000 14 C 1.530745 3.901834 3.060595 0.000000 15 C 1.507408 2.888687 3.861110 2.489313 0.000000 16 C 3.167746 3.064904 1.393503 3.843284 4.493786 17 C 3.547917 3.660699 1.395459 3.582854 4.888028 18 C 3.670686 4.423797 5.879800 4.268234 2.216314 19 C 4.441547 4.372696 2.449507 4.856695 5.829013 20 C 4.722401 4.816151 2.436657 4.643096 6.144124 21 C 4.798511 2.528293 3.431161 6.003352 5.393548 22 C 3.914230 4.503146 6.160824 4.777411 2.434878 23 C 5.056949 5.074490 2.789217 5.163718 6.512453 24 C 4.938961 5.572226 7.018874 5.308418 3.584812 25 C 5.599125 3.473339 4.013105 6.516482 6.179226 26 C 6.159555 6.714213 8.315624 6.569111 4.720838 27 C 5.221354 5.828543 7.024001 5.353661 4.125243 28 C 7.353733 7.854678 9.420630 7.641112 5.971395 29 C 6.584573 7.110070 8.297895 6.620211 5.510956 30 C 7.535315 8.026526 9.412241 7.662396 6.300458 31 C 8.918874 9.364796 10.720633 8.973505 7.720407 32 H 1.095113 2.807718 2.642869 2.159890 2.117403 33 H 2.858937 1.092780 3.454909 4.187942 2.641087 34 H 2.721746 1.089936 2.896988 4.203860 3.032391 35 H 2.159673 4.170096 3.512058 1.090455 2.734771 36 H 2.170120 4.239226 2.691180 1.092357 3.443184 37 H 2.162467 4.697646 4.010159 1.092028 2.723262 38 H 3.226651 2.447605 2.689536 3.764792 3.746887 39 H 3.733271 3.916199 2.133023 3.574799 4.906711 40 H 5.160033 5.044578 3.426019 5.649095 6.479756 41 H 5.603399 5.735616 3.423530 5.339164 6.998454 42 H 4.941789 2.861247 3.749695 6.229573 5.528347 43 H 4.949127 5.360576 7.157382 5.826429 3.494481 44 H 6.458946 4.456407 4.801201 7.244068 7.036931 45 H 6.336046 6.881348 8.582007 6.867394 4.840823 46 H 4.574430 5.222810 6.172940 4.606224 3.723370 47 H 8.291967 8.761219 10.408403 8.612203 6.867228 48 H 7.055333 7.550049 8.549684 6.957438 6.148306 16 17 18 19 20 16 C 0.000000 17 C 2.373095 0.000000 18 C 6.633875 6.766836 0.000000 19 C 1.383835 2.789401 7.991154 0.000000 20 C 2.755850 1.392027 8.106165 2.427804 0.000000 21 C 3.401939 4.185384 6.868940 4.129209 4.805184 22 C 6.651031 7.245737 1.368317 8.006685 8.520083 23 C 2.362510 2.386247 8.616828 1.386723 1.385421 24 C 7.910323 7.744715 1.475065 9.257415 9.115741 25 C 4.536614 4.157494 7.381941 5.134148 4.790645 26 C 9.124776 9.105009 2.508352 10.486363 10.472219 27 C 8.098593 7.514628 2.483850 9.394124 8.886401 28 C 10.320483 10.098780 3.779062 11.673334 11.477240 29 C 9.421855 8.685633 3.763283 10.698973 10.044662 30 C 10.453195 9.911259 4.266859 11.769573 11.283644 31 C 11.807032 11.136621 5.704703 13.107877 12.497548 32 H 2.766164 3.845392 4.315232 3.985647 4.810119 33 H 4.122995 4.470670 3.657878 5.449121 5.722316 34 H 2.941548 4.209601 4.679535 4.229530 5.209406 35 H 4.554542 3.776682 4.066360 5.571464 4.936656 36 H 3.384788 2.956168 5.333591 4.160018 3.801958 37 H 4.576006 4.588229 4.290206 5.533417 5.539285 38 H 3.965555 2.857051 4.912557 5.016440 4.171197 39 H 3.354548 1.083654 6.545551 3.873014 2.148823 40 H 2.153659 3.872012 8.656160 1.082656 3.413027 41 H 3.838872 2.167468 8.869100 3.400125 1.083191 42 H 3.332365 4.691117 7.094922 3.994018 5.201829 43 H 7.566531 8.280655 2.213385 8.913704 9.543460 44 H 5.411698 4.678247 8.122239 5.882000 5.195131 45 H 9.248090 9.496898 2.735829 10.613346 10.839251 46 H 7.329680 6.549528 2.671905 8.580002 7.909964 47 H 11.256595 11.132201 4.655727 12.618541 12.509504 48 H 9.761464 8.769688 4.633420 10.982619 10.093500 21 22 23 24 25 21 C 0.000000 22 C 6.834629 0.000000 23 C 4.756878 8.825268 0.000000 24 C 7.934624 2.537255 9.767700 0.000000 25 C 2.090778 7.697183 5.222413 8.161130 0.000000 26 C 9.013538 3.023466 11.071394 1.401226 9.320337 27 C 8.106578 3.767294 9.712541 1.400756 7.986576 28 C 10.091151 4.405493 12.173528 2.421834 10.195589 29 C 9.287601 4.948803 10.946914 2.421703 8.988054 30 C 10.214382 5.204430 12.116805 2.791939 10.043976 31 C 11.477347 6.618172 13.393452 4.229798 11.163536 32 H 4.771163 4.231411 4.838022 5.696743 5.926456 33 H 3.246523 3.813341 6.102257 4.691817 3.887529 34 H 2.643411 4.441865 5.188017 5.971667 4.134334 35 H 6.320584 4.866702 5.698347 4.855867 6.510579 36 H 5.984768 5.799203 4.304449 6.370889 6.461656 37 H 6.875936 4.680795 5.931016 5.328232 7.536541 38 H 3.770875 5.615617 5.062323 5.617586 3.252549 39 H 4.680219 7.214861 3.372748 7.352123 4.241653 40 H 4.581333 8.523671 2.162814 9.986367 5.832393 41 H 5.641938 9.387701 2.141175 9.780107 5.305238 42 H 1.081181 6.860017 4.879004 8.274891 3.151694 43 H 7.553779 1.079867 9.795817 2.942293 8.482047 44 H 3.134990 8.546113 5.757525 8.772674 1.080450 45 H 9.153652 2.727350 11.316940 2.161810 9.681923 46 H 7.465897 4.030600 8.801177 2.146214 7.231667 47 H 10.963019 5.069712 13.168445 3.406369 11.128941 48 H 9.621175 5.891218 11.098569 3.406502 9.098067 26 27 28 29 30 26 C 0.000000 27 C 2.416398 0.000000 28 C 1.385708 2.791306 0.000000 29 C 2.790466 1.386779 2.428149 0.000000 30 C 2.407531 2.408028 1.400187 1.399137 0.000000 31 C 3.721547 3.722673 2.455475 2.455471 1.437859 32 H 6.806740 6.149142 8.076013 7.528031 8.390332 33 H 5.787512 4.976915 6.888347 6.220925 7.073965 34 H 6.999649 6.442879 8.232988 7.764186 8.569132 35 H 6.179710 4.647602 7.117939 5.830659 6.967581 36 H 7.650373 6.337424 8.705465 7.571926 8.670433 37 H 6.464418 5.522674 7.555216 6.762882 7.684398 38 H 6.953121 5.265755 7.816076 6.355183 7.555209 39 H 8.742281 6.942973 9.628048 8.021968 9.307510 40 H 11.157220 10.229761 12.392621 11.561514 12.577110 41 H 11.161199 9.420105 12.092376 10.499196 11.790969 42 H 9.284836 8.607337 10.442159 9.843276 10.695103 43 H 2.916643 4.305589 4.248120 5.304095 5.279042 44 H 9.938028 8.454685 10.712296 9.347183 10.441236 45 H 1.084559 3.403863 2.134013 3.874901 3.386253 46 H 3.394074 1.083578 3.874797 2.149065 3.394964 47 H 2.149444 3.875380 1.084110 3.408707 2.156477 48 H 3.874643 2.150666 3.408598 1.084206 2.155024 31 32 33 34 35 31 C 0.000000 32 H 9.799194 0.000000 33 H 8.400024 3.329959 0.000000 34 H 9.948159 2.563258 1.782845 0.000000 35 H 8.215429 3.061734 4.265195 4.697976 0.000000 36 H 9.953776 2.504466 4.745873 4.522681 1.777693 37 H 8.995870 2.488810 4.908481 4.832296 1.774778 38 H 8.735858 4.038599 2.563229 3.505125 3.448324 39 H 10.464142 4.298878 4.512493 4.669470 3.444856 40 H 13.941938 4.520971 6.127667 4.696133 6.457956 41 H 12.940648 5.784262 6.577041 6.216925 5.488033 42 H 12.004833 4.678846 3.638183 2.535539 6.705766 43 H 6.621214 5.167843 4.627982 5.203562 5.929334 44 H 11.472654 6.866922 4.776815 5.186088 7.125134 45 H 4.587318 6.828853 5.988061 7.000791 6.639120 46 H 4.601613 5.586480 4.477993 5.945276 3.800907 47 H 2.673539 8.952657 7.781080 9.071836 8.134772 48 H 2.673036 8.063321 6.710130 8.306491 6.055782 36 37 38 39 40 36 H 0.000000 37 H 1.774231 0.000000 38 H 3.961461 4.799858 0.000000 39 H 3.089598 4.629449 2.395148 0.000000 40 H 4.980563 6.203153 5.991832 4.955604 0.000000 41 H 4.458229 6.228462 4.731012 2.502810 4.297045 42 H 6.204881 6.991627 4.581464 5.343715 4.208967 43 H 6.843957 5.658460 6.593245 8.269602 9.364607 44 H 7.148723 8.297985 3.770336 4.604231 6.608806 45 H 7.954680 6.670028 7.471267 9.246354 11.196385 46 H 5.515617 4.925916 4.349293 5.921354 9.467122 47 H 9.688197 8.464046 8.848838 10.687572 13.300793 48 H 7.823445 7.181939 6.451007 8.000812 11.901686 41 42 43 44 45 41 H 0.000000 42 H 6.124770 0.000000 43 H 10.429924 7.511059 0.000000 44 H 5.510415 4.167961 9.334031 0.000000 45 H 11.600025 9.303492 2.265819 10.378719 0.000000 46 H 8.397847 8.032830 4.774654 7.668917 4.294824 47 H 13.145703 11.267682 4.704327 11.655709 2.461821 48 H 10.443226 10.266723 6.324349 9.343363 4.959044 46 47 48 46 H 0.000000 47 H 4.958890 0.000000 48 H 2.485688 4.301022 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2893635 0.0617494 0.0598690 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3108.0956769516 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : TetraHydroFuran, Eps= 7.425700 Eps(inf)= 1.974025 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-44069.chk" B after Tr= -0.000430 -0.000138 0.000227 Rot= 1.000000 0.000004 0.000012 0.000010 Ang= 0.00 deg. ExpMin= 1.17D-01 ExpMax= 2.19D+04 ExpMxC= 3.30D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 1009 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 1009 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= 41203308. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 1107. Iteration 1 A*A^-1 deviation from orthogonality is 2.81D-15 for 1362 250. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 584. Iteration 1 A^-1*A deviation from orthogonality is 2.11D-15 for 3064 374. Error on total polarization charges = 0.00945 SCF Done: E(RM062X) = -1794.87981382 A.U. after 10 cycles NFock= 10 Conv=0.79D-08 -V/T= 2.0070 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000023116 0.000003905 -0.000003451 2 9 -0.000000096 -0.000002061 -0.000000737 3 9 -0.000002347 0.000002857 0.000000272 4 8 -0.000000573 0.000003343 -0.000001338 5 7 0.000058233 0.000054066 0.000052886 6 7 -0.000004452 0.000009653 0.000006197 7 7 -0.000013774 -0.000009527 -0.000004546 8 7 -0.000000917 0.000000255 0.000004247 9 7 0.020420823 0.005825200 -0.009573101 10 6 0.000007783 0.000000913 -0.000005878 11 6 0.000004721 0.000013462 -0.000005185 12 6 -0.000024658 -0.000033996 -0.000012480 13 6 -0.000006020 0.000023411 0.000013677 14 6 0.000012193 0.000007662 -0.000005861 15 6 -0.000012348 -0.000042393 0.000024980 16 6 -0.000000164 0.000003531 0.000001538 17 6 0.000000835 -0.000006385 -0.000001140 18 6 0.000002356 -0.000042820 0.000019554 19 6 0.000000433 -0.000003813 -0.000000529 20 6 -0.000002511 0.000009344 0.000002241 21 6 -0.000036270 -0.000042940 -0.000035071 22 6 0.000002291 0.000023648 -0.000014314 23 6 0.000002905 -0.000006311 -0.000000816 24 6 0.000054678 0.000014889 -0.000033267 25 6 -0.000001179 -0.000000177 0.000004634 26 6 -0.000093894 -0.000019706 -0.000000747 27 6 -0.000058059 -0.000030934 0.000063680 28 6 0.000007324 0.000077096 -0.000239749 29 6 0.000210503 -0.000004866 0.000141283 30 6 -0.000510856 -0.000143766 0.000234351 31 6 -0.019983332 -0.005693573 0.009366546 32 1 -0.000017310 -0.000003981 -0.000017726 33 1 -0.000000896 0.000002283 -0.000001079 34 1 0.000010659 -0.000004680 0.000002653 35 1 -0.000004541 0.000004433 -0.000004166 36 1 -0.000002062 -0.000006641 0.000002197 37 1 0.000005498 0.000002391 -0.000004444 38 1 -0.000006828 -0.000001795 -0.000002961 39 1 0.000001445 -0.000004089 -0.000000024 40 1 -0.000000751 0.000002340 0.000000357 41 1 0.000000054 -0.000001101 -0.000000087 42 1 0.000017064 0.000015693 0.000019140 43 1 0.000000689 -0.000004805 -0.000005063 44 1 -0.000000127 0.000001370 0.000006001 45 1 -0.000011272 -0.000000183 0.000005845 46 1 -0.000008526 0.000003992 0.000006612 47 1 0.000006364 -0.000004519 -0.000000113 48 1 0.000000026 0.000009328 -0.000005022 ------------------------------------------------------------------- Cartesian Forces: Max 0.020420823 RMS 0.002716439 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.023292896 RMS 0.001445048 Search for a local minimum. Step number 104 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 5 6 7 8 9 10 11 12 13 14 15 16 17 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 63 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 -1 0 0 0 ITU= -1 0 0 -1 0 -1 -1 0 0 -1 0 -1 0 0 -1 -1 0 -1 0 0 ITU= -1 -1 0 0 -1 0 -1 -1 0 0 -1 0 0 -1 -1 -1 0 -1 0 0 ITU= -1 -1 0 -1 -1 0 0 0 0 0 -1 0 0 0 0 0 -1 1 1 0 Use linear search instead of GDIIS. Skip linear search -- no minimum in search direction. Steepest descent instead of Quadratic search. Steepest descent step scaled to max of 0.05000. Iteration 1 RMS(Cart)= 0.00313512 RMS(Int)= 0.00000014 Iteration 2 RMS(Cart)= 0.00000031 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29792 -0.00001 0.00000 -0.00003 -0.00003 3.29789 R2 3.24210 0.00002 0.00000 0.00005 0.00005 3.24214 R3 2.55465 -0.00000 0.00000 -0.00000 -0.00000 2.55465 R4 2.53213 0.00000 0.00000 0.00000 0.00000 2.53214 R5 2.65868 0.00000 0.00000 0.00000 0.00000 2.65868 R6 1.83933 -0.00000 0.00000 -0.00000 -0.00000 1.83933 R7 2.54912 -0.00000 0.00000 -0.00000 -0.00000 2.54912 R8 2.74122 0.00000 0.00000 0.00001 0.00001 2.74123 R9 2.53553 -0.00000 0.00000 -0.00000 -0.00000 2.53553 R10 2.44878 0.00001 0.00000 0.00003 0.00003 2.44881 R11 2.60880 0.00001 0.00000 0.00002 0.00002 2.60883 R12 2.49835 0.00000 0.00000 0.00000 0.00000 2.49835 R13 2.49887 0.00000 0.00000 0.00000 0.00000 2.49887 R14 2.56131 -0.00000 0.00000 -0.00000 -0.00000 2.56131 R15 2.17104 0.02329 0.00000 0.05000 0.05000 2.22104 R16 2.93981 0.00000 0.00000 0.00000 0.00000 2.93981 R17 2.92470 -0.00000 0.00000 -0.00000 -0.00000 2.92470 R18 2.89470 0.00000 0.00000 0.00000 0.00000 2.89470 R19 2.89269 -0.00000 0.00000 -0.00000 -0.00000 2.89269 R20 2.84859 0.00000 0.00000 0.00001 0.00001 2.84859 R21 2.06946 0.00000 0.00000 0.00000 0.00000 2.06946 R22 2.06505 -0.00000 0.00000 -0.00000 -0.00000 2.06505 R23 2.05968 -0.00000 0.00000 -0.00000 -0.00000 2.05968 R24 2.63334 0.00000 0.00000 0.00000 0.00000 2.63334 R25 2.63703 -0.00000 0.00000 -0.00000 -0.00000 2.63703 R26 2.06066 -0.00000 0.00000 -0.00000 -0.00000 2.06066 R27 2.06426 0.00000 0.00000 0.00000 0.00000 2.06426 R28 2.06363 0.00000 0.00000 0.00000 0.00000 2.06363 R29 2.61507 0.00000 0.00000 0.00000 0.00000 2.61507 R30 2.63055 0.00000 0.00000 0.00000 0.00000 2.63055 R31 2.04781 0.00000 0.00000 0.00000 0.00000 2.04781 R32 2.58574 -0.00001 0.00000 -0.00002 -0.00002 2.58573 R33 2.78747 0.00004 0.00000 0.00009 0.00009 2.78756 R34 2.62053 -0.00000 0.00000 -0.00000 -0.00000 2.62053 R35 2.04592 0.00000 0.00000 0.00000 0.00000 2.04592 R36 2.61807 -0.00000 0.00000 -0.00000 -0.00000 2.61806 R37 2.04693 0.00000 0.00000 0.00000 0.00000 2.04693 R38 2.04314 -0.00000 0.00000 -0.00000 -0.00000 2.04314 R39 2.04065 -0.00000 0.00000 -0.00001 -0.00001 2.04065 R40 2.64793 -0.00007 0.00000 -0.00015 -0.00015 2.64778 R41 2.64704 -0.00007 0.00000 -0.00015 -0.00015 2.64690 R42 2.04175 0.00000 0.00000 0.00000 0.00000 2.04175 R43 2.61861 0.00009 0.00000 0.00019 0.00019 2.61880 R44 2.04952 0.00001 0.00000 0.00002 0.00002 2.04954 R45 2.62063 0.00009 0.00000 0.00019 0.00019 2.62082 R46 2.04767 0.00000 0.00000 0.00001 0.00001 2.04767 R47 2.64597 -0.00017 0.00000 -0.00037 -0.00037 2.64560 R48 2.04867 0.00001 0.00000 0.00001 0.00001 2.04868 R49 2.64398 -0.00018 0.00000 -0.00038 -0.00038 2.64361 R50 2.04885 0.00001 0.00000 0.00001 0.00001 2.04887 R51 2.71716 0.00050 0.00000 0.00107 0.00107 2.71823 A1 1.56070 -0.00000 0.00000 -0.00001 -0.00001 1.56069 A2 1.87652 -0.00000 0.00000 -0.00000 -0.00000 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-0.00001 -0.00423 D121 0.00275 -0.00000 0.00000 -0.00001 -0.00001 0.00274 D122 3.14115 0.00000 0.00000 0.00000 0.00000 3.14115 D123 -3.14034 -0.00000 0.00000 -0.00001 -0.00001 -3.14034 D124 -0.00193 -0.00000 0.00000 -0.00000 -0.00000 -0.00193 Item Value Threshold Converged? Maximum Force 0.023293 0.000002 NO RMS Force 0.001445 0.000001 NO Maximum Displacement 0.044309 0.000006 NO RMS Displacement 0.003135 0.000004 NO Predicted change in Energy=-7.339842D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.755080 -1.548721 2.614026 2 9 0 -3.556937 -0.926444 1.739835 3 9 0 -6.938125 -0.987505 -1.493978 4 8 0 -0.783902 0.308600 -1.220207 5 7 0 -2.205039 2.003355 0.787923 6 7 0 1.568676 -1.037218 0.239875 7 7 0 -1.993703 2.744523 -0.319159 8 7 0 -3.830308 3.465996 0.770392 9 7 0 8.711161 0.777742 -1.742522 10 6 0 -1.507144 -0.179202 -0.116408 11 6 0 -0.867545 -1.538080 0.289188 12 6 0 -1.389076 0.832700 1.048685 13 6 0 -2.976594 -0.397499 -0.489910 14 6 0 -0.780129 -2.487404 -0.908443 15 6 0 0.497835 -1.349432 0.899463 16 6 0 -3.935330 -0.765501 0.452030 17 6 0 -3.420014 -0.236366 -1.803195 18 6 0 2.667794 -0.931162 1.068463 19 6 0 -5.270445 -0.969942 0.150910 20 6 0 -4.751434 -0.432405 -2.159049 21 6 0 -3.308912 2.436353 1.415824 22 6 0 2.413724 -1.170720 2.391463 23 6 0 -5.651897 -0.795910 -1.170910 24 6 0 3.972693 -0.573865 0.480633 25 6 0 -2.992247 3.610325 -0.285018 26 6 0 5.155835 -0.654724 1.226853 27 6 0 4.033718 -0.144829 -0.851321 28 6 0 6.372888 -0.306953 0.662670 29 6 0 5.246619 0.203651 -1.426529 30 6 0 6.419631 0.124445 -0.668378 31 6 0 7.680669 0.484023 -1.259615 32 1 0 -1.520062 -1.971968 1.054195 33 1 0 -0.344653 1.142638 1.134052 34 1 0 -1.720481 0.404188 1.994469 35 1 0 -0.119091 -2.066271 -1.666577 36 1 0 -1.768849 -2.645254 -1.345208 37 1 0 -0.381164 -3.452849 -0.590214 38 1 0 -1.022236 1.245186 -1.335864 39 1 0 -2.693846 0.041515 -2.558025 40 1 0 -5.981155 -1.251392 0.917604 41 1 0 -5.092915 -0.308245 -3.179479 42 1 0 -3.679449 1.980037 2.323255 43 1 0 3.092565 -1.139373 3.230687 44 1 0 -3.112260 4.369638 -1.044237 45 1 0 5.132486 -1.003005 2.253713 46 1 0 3.117179 -0.086926 -1.426433 47 1 0 7.286681 -0.372522 1.242318 48 1 0 5.291302 0.537588 -2.457067 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.443526 0.000000 3 F 8.739340 4.679071 0.000000 4 O 4.529840 4.239918 6.295181 0.000000 5 N 4.971338 3.364147 6.046025 2.987375 0.000000 6 N 2.561282 5.341728 8.681842 3.078585 4.877127 7 N 5.881439 4.489895 6.305199 2.865174 1.348934 8 N 7.040749 4.506449 5.883839 4.817907 2.186578 9 N 9.364356 12.866129 15.750493 9.520983 11.272476 10 C 3.801119 2.864552 5.660973 1.406912 2.463418 11 C 2.835119 3.116296 6.350964 2.386524 3.818296 12 C 3.566351 2.876091 6.369476 2.405989 1.450595 13 C 4.988499 2.363968 4.129163 2.416569 2.827057 14 C 3.955475 4.142539 6.365018 2.813335 5.007489 15 C 1.745170 4.162489 7.820041 2.980758 4.308033 16 C 5.223754 1.351860 3.585109 3.725798 3.282270 17 C 6.218162 3.612204 3.610668 2.754261 3.634062 18 C 2.535472 6.260834 9.941980 4.323104 5.695138 19 C 6.535203 2.337239 2.342461 4.862479 4.317753 20 C 7.372252 4.107578 2.352036 4.143890 4.593658 21 C 5.816574 3.387463 5.775893 4.225123 1.341746 22 C 1.715669 6.011080 10.128538 5.045528 5.829156 23 C 7.479426 3.588639 1.339949 4.991968 4.853219 24 C 3.981801 7.642331 11.095771 5.128040 6.700811 25 C 7.004475 5.000118 6.178315 4.080779 2.086445 26 C 4.700013 8.732089 12.400707 6.495888 7.838400 27 C 4.972828 8.058726 11.022906 4.852951 6.798817 28 C 6.075322 10.007271 13.501753 7.425884 8.884483 29 C 6.290534 9.423671 12.243014 6.034962 7.979345 30 C 6.757278 10.316771 13.429359 7.226985 8.946287 31 C 8.191516 11.716224 14.694538 8.466480 10.209212 32 H 2.790785 2.389996 6.067764 3.303911 4.042684 33 H 3.262384 3.868700 7.410662 2.535959 2.078864 34 H 3.213426 2.282102 6.428832 3.349695 2.061040 35 H 4.399500 4.972085 6.905993 2.506239 5.190145 36 H 4.821632 3.958416 5.430624 3.116247 5.133232 37 H 3.896653 4.679464 7.063175 3.835047 5.915737 38 H 5.154260 4.538789 6.325160 0.973331 2.546432 39 H 6.416701 4.489262 4.494995 2.347122 3.909363 40 H 6.952922 2.580405 2.607902 5.832260 4.986908 41 H 8.324814 5.190477 2.589808 4.773557 5.424353 42 H 5.674657 2.966989 5.830655 4.871757 2.128772 43 H 2.451872 6.817907 11.088745 6.077341 6.626345 44 H 7.960287 5.999773 6.598370 4.684468 3.127164 45 H 4.425982 8.704941 12.639030 6.985132 8.063871 46 H 4.903230 7.434640 10.095778 3.926500 6.131775 47 H 6.776935 10.869149 14.498642 8.465356 9.795102 48 H 7.116599 9.901955 12.361728 6.204060 8.299010 6 7 8 9 10 6 N 0.000000 7 N 5.225383 0.000000 8 N 7.050490 2.254055 0.000000 9 N 7.631453 10.976716 13.070192 0.000000 10 C 3.213066 2.970861 4.412593 10.391042 0.000000 11 C 2.487663 4.469788 5.835263 10.061933 1.555681 12 C 3.591526 2.427270 3.601570 10.478962 1.547684 13 C 4.647720 3.296594 4.152563 11.813291 1.531810 14 C 2.989742 5.403062 6.896742 10.071815 2.546305 15 C 1.295853 4.945024 6.475942 8.886151 2.534042 16 C 5.514791 4.084717 4.244755 12.927931 2.561827 17 C 5.450003 3.622488 4.527601 12.173640 2.550999 18 C 1.380532 6.096369 7.851699 6.880718 4.404483 19 C 6.840030 4.975465 4.704816 14.217060 3.854759 20 C 6.787078 4.591638 4.962623 13.523292 3.842124 21 C 6.102411 2.198843 1.322347 12.538273 3.526362 22 C 2.315439 6.488606 7.944491 7.781006 4.758752 23 C 7.361061 5.161640 5.025005 14.460310 4.321028 24 C 2.460073 6.873809 8.791545 5.405770 5.526375 25 C 6.532778 1.322071 1.355385 12.129205 4.073632 26 C 3.740072 8.066035 9.896437 4.848659 6.813645 27 C 2.839631 6.705323 8.804029 4.850139 5.589493 28 C 4.877755 8.959650 10.878968 3.525483 7.919481 29 C 4.224207 7.752713 9.892420 3.525972 6.890306 30 C 5.070124 8.818784 10.876456 2.613750 7.951769 31 C 6.474496 9.979368 12.062988 1.175323 9.282386 32 H 3.328239 4.935152 5.915170 10.957210 2.141142 33 H 3.035153 2.719784 4.204763 9.508712 2.159234 34 H 3.996849 3.302225 3.914639 11.087100 2.200376 35 H 2.746283 5.336051 7.093513 9.277259 2.809047 36 H 4.029558 5.491177 6.787691 11.032015 2.767644 37 H 3.213440 6.409459 7.849730 10.094359 3.494150 38 H 3.795412 2.055589 4.153743 9.753097 1.936773 39 H 5.211622 3.578963 4.908868 11.457804 2.723688 40 H 7.583214 5.778987 5.186671 15.068438 4.715459 41 H 7.523309 5.206336 5.607188 13.921090 4.717713 42 H 6.402118 3.226225 2.154579 13.095926 3.915760 43 H 3.358218 7.318209 8.671139 7.744466 5.769081 44 H 7.265961 2.101881 2.150591 12.376696 4.912149 45 H 4.093587 8.452586 10.124421 5.652244 7.097944 46 H 2.465259 5.946787 8.106595 5.669232 4.807187 47 H 5.843141 9.913612 11.770488 3.501645 8.900273 48 H 4.859162 7.906485 10.109196 3.501954 7.225742 11 12 13 14 15 11 C 0.000000 12 C 2.543507 0.000000 13 C 2.521111 2.529995 0.000000 14 C 1.530744 3.901828 3.060610 0.000000 15 C 1.507411 2.888667 3.861112 2.489317 0.000000 16 C 3.167759 3.064907 1.393503 3.843323 4.493787 17 C 3.547904 3.660715 1.395459 3.582841 4.888028 18 C 3.670728 4.423776 5.879833 4.268281 2.216356 19 C 4.441557 4.372704 2.449509 4.856733 5.829013 20 C 4.722390 4.816170 2.436658 4.643092 6.144124 21 C 4.798510 2.528293 3.431177 6.003362 5.393526 22 C 3.914236 4.503113 6.160820 4.777419 2.434878 23 C 5.056948 5.074506 2.789218 5.163735 6.512452 24 C 4.939055 5.572223 7.018949 5.308529 3.584907 25 C 5.599120 3.473345 4.013089 6.516474 6.179228 26 C 6.159598 6.714166 8.315638 6.569161 4.720887 27 C 5.221522 5.828575 7.024168 5.353882 4.125383 28 C 7.353845 7.854673 9.420692 7.641231 5.971522 29 C 6.584855 7.110193 8.298185 6.620566 5.511194 30 C 7.535507 8.026571 9.412403 7.662633 6.300644 31 C 8.919622 9.365367 10.721323 8.974286 7.721158 32 H 1.095113 2.807731 2.642858 2.159889 2.117404 33 H 2.858926 1.092780 3.454907 4.187915 2.641066 34 H 2.721743 1.089935 2.897009 4.203863 3.032350 35 H 2.159673 4.170077 3.512074 1.090454 2.734779 36 H 2.170122 4.239235 2.691205 1.092358 3.443190 37 H 2.162465 4.697638 4.010172 1.092028 2.723259 38 H 3.226653 2.447609 2.689529 3.764776 3.746912 39 H 3.733245 3.916217 2.133021 3.574754 4.906708 40 H 5.160049 5.044583 3.426021 5.649146 6.479757 41 H 5.603382 5.735639 3.423531 5.339144 6.998452 42 H 4.941799 2.861245 3.749744 6.229604 5.528314 43 H 4.949127 5.360533 7.157368 5.826435 3.494475 44 H 6.458939 4.456413 4.801174 7.244053 7.036939 45 H 6.336090 6.881328 8.582032 6.867437 4.840867 46 H 4.574629 5.222859 6.173135 4.606476 3.723530 47 H 8.292068 8.761210 10.408460 8.612312 6.867338 48 H 7.055616 7.550155 8.549982 6.957808 6.148534 16 17 18 19 20 16 C 0.000000 17 C 2.373094 0.000000 18 C 6.633904 6.766874 0.000000 19 C 1.383836 2.789400 7.991186 0.000000 20 C 2.755850 1.392028 8.106204 2.427803 0.000000 21 C 3.401936 4.185434 6.868903 4.129221 4.805243 22 C 6.651022 7.245735 1.368308 8.006675 8.520079 23 C 2.362511 2.386247 8.616864 1.386723 1.385420 24 C 7.910396 7.744798 1.475115 9.257494 9.115828 25 C 4.536573 4.157509 7.381943 5.134108 4.790657 26 C 9.124796 9.105021 2.508356 10.486388 10.472236 27 C 8.098746 7.514824 2.483876 9.394292 8.886605 28 C 10.320561 10.098831 3.779156 11.673416 11.477298 29 C 9.422125 8.685967 3.763393 10.699265 10.045010 30 C 10.453351 9.911439 4.266990 11.769741 11.283833 31 C 11.807729 11.137307 5.705402 13.108583 12.498240 32 H 2.766168 3.845363 4.315278 3.985643 4.810089 33 H 4.122997 4.470673 3.657839 5.449127 5.722323 34 H 2.941572 4.209629 4.679488 4.229561 5.209441 35 H 4.554577 3.776680 4.066405 5.571502 4.936663 36 H 3.384845 2.956153 5.333640 4.160074 3.801954 37 H 4.576047 4.588213 4.290252 5.533458 5.539277 38 H 3.965544 2.857050 4.912597 5.016429 4.171194 39 H 3.354547 1.083654 6.545587 3.873014 2.148825 40 H 2.153660 3.872011 8.656191 1.082656 3.413026 41 H 3.838872 2.167469 8.869140 3.400125 1.083191 42 H 3.332407 4.691198 7.094863 3.994087 5.201930 43 H 7.566507 8.280645 2.213367 8.913679 9.543447 44 H 5.411645 4.678247 8.122254 5.881943 5.195124 45 H 9.248122 9.496921 2.735815 10.613381 10.839277 46 H 7.329869 6.549747 2.671926 8.580208 7.910193 47 H 11.256665 11.132251 4.655794 12.618617 12.509560 48 H 9.761743 8.770039 4.633507 10.982927 10.093872 21 22 23 24 25 21 C 0.000000 22 C 6.834574 0.000000 23 C 4.756921 8.825260 0.000000 24 C 7.934593 2.537300 9.767785 0.000000 25 C 2.090777 7.697172 5.222399 8.161131 0.000000 26 C 9.013457 3.023531 11.071417 1.401145 9.320281 27 C 8.106582 3.767291 9.712733 1.400678 7.986619 28 C 10.091095 4.405655 12.173600 2.421841 10.195535 29 C 9.287682 4.948864 10.947243 2.421712 8.988181 30 C 10.214371 5.204553 12.116987 2.792020 10.043992 31 C 11.477824 6.618856 13.394156 4.230447 11.163993 32 H 4.771170 4.231425 4.838002 5.696843 5.926451 33 H 3.246525 3.813312 6.102266 4.691782 3.887543 34 H 2.643414 4.441800 5.188052 5.971642 4.134340 35 H 6.320584 4.866709 5.698372 4.855974 6.510567 36 H 5.984799 5.799213 4.304476 6.371000 6.461654 37 H 6.875943 4.680802 5.931033 5.328352 7.536533 38 H 3.770882 5.615638 5.062316 5.617644 3.252553 39 H 4.680282 7.214861 3.372749 7.352202 4.241700 40 H 4.581329 8.523659 2.162814 9.986445 5.832338 41 H 5.642012 9.387699 2.141174 9.780196 5.305272 42 H 1.081181 6.859933 4.879100 8.274839 3.151693 43 H 7.553705 1.079864 9.795797 2.942315 8.482026 44 H 3.134990 8.546115 5.757489 8.772685 1.080450 45 H 9.153603 2.727411 11.316972 2.161734 9.681904 46 H 7.465923 4.030606 8.801400 2.146139 7.231707 47 H 10.962959 5.069849 13.168512 3.406350 11.128890 48 H 9.621241 5.891266 11.098920 3.406486 9.098170 26 27 28 29 30 26 C 0.000000 27 C 2.416184 0.000000 28 C 1.385808 2.791087 0.000000 29 C 2.790248 1.386878 2.427745 0.000000 30 C 2.407527 2.408019 1.399992 1.398937 0.000000 31 C 3.722103 3.723225 2.455833 2.455823 1.438427 32 H 6.806801 6.149301 8.076151 7.528299 8.390527 33 H 5.787442 4.976888 6.888314 6.220981 7.073967 34 H 6.999589 6.442884 8.232984 7.764272 8.569156 35 H 6.179745 4.647839 7.118032 5.831040 6.967821 36 H 7.650421 6.337652 8.705578 7.572296 8.670671 37 H 6.464487 5.522894 7.555368 6.763236 7.684657 38 H 6.953110 5.265890 7.816081 6.355436 7.555329 39 H 8.742285 6.943176 9.628082 8.022317 9.307691 40 H 11.157249 10.229921 12.392713 11.561792 12.577272 41 H 11.161213 9.420322 12.092425 10.499564 11.791165 42 H 9.284735 8.607319 10.442095 9.843329 10.695070 43 H 2.916731 4.305541 4.248312 5.304086 5.279140 44 H 9.937980 8.454740 10.712238 9.347323 10.441258 45 H 1.084567 3.403674 2.134128 3.874690 3.386222 46 H 3.393882 1.083582 3.874583 2.149174 3.394925 47 H 2.149507 3.875169 1.084117 3.408309 2.156272 48 H 3.874432 2.150728 3.408201 1.084214 2.154814 31 32 33 34 35 31 C 0.000000 32 H 9.799952 0.000000 33 H 8.400548 3.329975 0.000000 34 H 9.948721 2.563280 1.782842 0.000000 35 H 8.216196 3.061733 4.265149 4.697965 0.000000 36 H 9.954551 2.504464 4.745859 4.522707 1.777694 37 H 8.996678 2.488810 4.908454 4.832296 1.774778 38 H 8.736460 4.038600 2.563224 3.505130 3.448303 39 H 10.464810 4.298839 4.512495 4.669494 3.444823 40 H 13.942646 4.520978 6.127674 4.696161 6.458004 41 H 12.941330 5.784224 6.577051 6.216962 5.488028 42 H 12.005303 4.678869 3.638174 2.535539 6.705782 43 H 6.621852 5.167849 4.627951 5.203482 5.929340 44 H 11.473086 6.866912 4.776831 5.186094 7.125117 45 H 4.587806 6.828919 5.988028 7.000754 6.639147 46 H 4.602092 5.586672 4.477967 5.945310 3.801174 47 H 2.673680 8.952784 7.781047 9.071823 8.134858 48 H 2.673169 8.063592 6.710157 8.306568 6.056180 36 37 38 39 40 36 H 0.000000 37 H 1.774231 0.000000 38 H 3.961444 4.799844 0.000000 39 H 3.089542 4.629401 2.395158 0.000000 40 H 4.980632 6.203211 5.991819 4.955604 0.000000 41 H 4.458203 6.228437 4.731014 2.502812 4.297043 42 H 6.204944 6.991655 4.581477 5.343798 4.209019 43 H 6.843963 5.658467 6.593262 8.269598 9.364577 44 H 7.148709 8.297971 3.770337 4.604267 6.608733 45 H 7.954724 6.670082 7.471280 9.246368 11.196424 46 H 5.515878 4.926165 4.349424 5.921572 9.467322 47 H 9.688303 8.464185 8.848847 10.687607 13.300877 48 H 7.823838 7.182311 6.451245 8.001179 11.901981 41 42 43 44 45 41 H 0.000000 42 H 6.124884 0.000000 43 H 10.429913 7.510948 0.000000 44 H 5.510431 4.167960 9.334025 0.000000 45 H 11.600047 9.303418 2.265911 10.378709 0.000000 46 H 8.398084 8.032849 4.774622 7.668960 4.294663 47 H 13.145753 11.267607 4.704496 11.655658 2.461907 48 H 10.443624 10.266768 6.324333 9.343476 4.958840 46 47 48 46 H 0.000000 47 H 4.958683 0.000000 48 H 2.485767 4.300614 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2892171 0.0617029 0.0598217 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3107.2228933819 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : TetraHydroFuran, Eps= 7.425700 Eps(inf)= 1.974025 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-44069.chk" B after Tr= 0.000426 0.000151 -0.000216 Rot= 1.000000 -0.000008 -0.000012 -0.000010 Ang= -0.00 deg. ExpMin= 1.17D-01 ExpMax= 2.19D+04 ExpMxC= 3.30D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 1009 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 1009 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= 41225547. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 1626. Iteration 1 A*A^-1 deviation from orthogonality is 2.51D-15 for 3430 3131. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 1626. Iteration 1 A^-1*A deviation from orthogonality is 2.04D-15 for 1472 492. Error on total polarization charges = 0.00946 SCF Done: E(RM062X) = -1794.87932415 A.U. after 10 cycles NFock= 10 Conv=0.84D-08 -V/T= 2.0070 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000035586 0.000016114 0.000004838 2 9 0.000002207 -0.000002520 -0.000000288 3 9 0.000002379 0.000003323 0.000001502 4 8 0.000002793 -0.000002326 0.000003621 5 7 0.000058347 0.000049161 0.000053084 6 7 0.000000510 0.000019511 -0.000010183 7 7 -0.000011200 -0.000009557 -0.000007094 8 7 0.000000892 -0.000004092 0.000006114 9 7 -0.035997450 -0.010255019 0.016870747 10 6 0.000006439 0.000007404 -0.000007795 11 6 0.000000912 0.000011996 -0.000007160 12 6 -0.000025813 -0.000028725 -0.000014292 13 6 -0.000006996 0.000019896 0.000015347 14 6 0.000016727 0.000003751 -0.000006131 15 6 0.000019667 -0.000030716 -0.000009412 16 6 -0.000002309 0.000004156 0.000000933 17 6 0.000001258 -0.000006882 -0.000002721 18 6 0.000021692 -0.000031409 -0.000046093 19 6 0.000001605 -0.000003562 0.000000016 20 6 -0.000000862 0.000009591 0.000001795 21 6 -0.000038627 -0.000038846 -0.000031841 22 6 -0.000014507 0.000010313 0.000029192 23 6 -0.000001220 -0.000006502 -0.000001337 24 6 -0.000102012 -0.000024853 0.000042015 25 6 0.000000311 -0.000000766 0.000003946 26 6 0.000168319 0.000020909 -0.000007013 27 6 0.000103404 0.000045390 -0.000118581 28 6 -0.000012397 -0.000136522 0.000418631 29 6 -0.000374788 0.000036077 -0.000243831 30 6 0.000900100 0.000255563 -0.000415984 31 6 0.035223474 0.010041853 -0.016509637 32 1 -0.000015985 -0.000003653 -0.000017170 33 1 -0.000000321 0.000004561 -0.000000860 34 1 0.000008459 -0.000004551 0.000003231 35 1 -0.000005074 0.000004802 -0.000004887 36 1 -0.000000556 -0.000004549 0.000004741 37 1 0.000005004 0.000002256 -0.000005196 38 1 -0.000007764 0.000001112 -0.000003365 39 1 0.000000668 -0.000003731 -0.000000499 40 1 -0.000000517 0.000002254 0.000000434 41 1 0.000000367 -0.000000840 0.000000123 42 1 0.000016055 0.000015152 0.000018751 43 1 0.000002386 -0.000006565 0.000002925 44 1 -0.000000035 0.000001190 0.000005941 45 1 0.000018666 0.000009243 -0.000010799 46 1 0.000012455 0.000010625 -0.000009448 47 1 -0.000009076 -0.000004226 -0.000007987 48 1 -0.000003175 0.000004212 0.000011678 ------------------------------------------------------------------- Cartesian Forces: Max 0.035997450 RMS 0.004788038 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.041056712 RMS 0.002547068 Search for a local minimum. Step number 105 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 6 7 8 9 10 11 12 13 14 15 16 17 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 63 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 -1 0 0 ITU= 0 -1 0 0 -1 0 -1 -1 0 0 -1 0 -1 0 0 -1 -1 0 -1 0 ITU= 0 -1 -1 0 0 -1 0 -1 -1 0 0 -1 0 0 -1 -1 -1 0 -1 0 ITU= 0 -1 -1 0 -1 -1 0 0 0 0 0 -1 0 0 0 0 0 -1 1 1 Use linear search instead of GDIIS. Skip linear search -- no minimum in search direction. Steepest descent instead of Quadratic search. Steepest descent step scaled to max of 0.05000. Iteration 1 RMS(Cart)= 0.00314085 RMS(Int)= 0.00000017 Iteration 2 RMS(Cart)= 0.00000033 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29789 0.00002 0.00000 0.00002 0.00002 3.29792 R2 3.24214 -0.00004 0.00000 -0.00005 -0.00005 3.24210 R3 2.55465 0.00000 0.00000 0.00000 0.00000 2.55465 R4 2.53214 -0.00000 0.00000 -0.00000 -0.00000 2.53213 R5 2.65868 -0.00000 0.00000 -0.00000 -0.00000 2.65868 R6 1.83933 0.00000 0.00000 0.00000 0.00000 1.83933 R7 2.54912 0.00000 0.00000 0.00000 0.00000 2.54912 R8 2.74123 -0.00000 0.00000 -0.00000 -0.00000 2.74122 R9 2.53553 0.00000 0.00000 0.00000 0.00000 2.53553 R10 2.44881 -0.00002 0.00000 -0.00003 -0.00003 2.44878 R11 2.60883 -0.00002 0.00000 -0.00002 -0.00002 2.60880 R12 2.49835 -0.00000 0.00000 -0.00000 -0.00000 2.49835 R13 2.49887 -0.00000 0.00000 -0.00000 -0.00000 2.49887 R14 2.56131 0.00000 0.00000 0.00000 0.00000 2.56131 R15 2.22104 -0.04106 0.00000 -0.05000 -0.05000 2.17104 R16 2.93981 0.00000 0.00000 0.00000 0.00000 2.93981 R17 2.92470 0.00000 0.00000 0.00000 0.00000 2.92470 R18 2.89470 -0.00000 0.00000 -0.00000 -0.00000 2.89470 R19 2.89269 0.00000 0.00000 0.00000 0.00000 2.89269 R20 2.84859 -0.00000 0.00000 -0.00001 -0.00001 2.84859 R21 2.06946 -0.00000 0.00000 -0.00000 -0.00000 2.06946 R22 2.06505 0.00000 0.00000 0.00000 0.00000 2.06506 R23 2.05968 0.00000 0.00000 0.00000 0.00000 2.05968 R24 2.63334 -0.00000 0.00000 -0.00000 -0.00000 2.63334 R25 2.63703 0.00000 0.00000 0.00000 0.00000 2.63703 R26 2.06066 0.00000 0.00000 0.00000 0.00000 2.06066 R27 2.06426 -0.00000 0.00000 -0.00000 -0.00000 2.06426 R28 2.06363 -0.00000 0.00000 -0.00000 -0.00000 2.06363 R29 2.61507 -0.00000 0.00000 -0.00000 -0.00000 2.61507 R30 2.63055 -0.00000 0.00000 -0.00000 -0.00000 2.63055 R31 2.04781 -0.00000 0.00000 -0.00000 -0.00000 2.04781 R32 2.58573 0.00001 0.00000 0.00002 0.00002 2.58574 R33 2.78756 -0.00008 0.00000 -0.00010 -0.00010 2.78747 R34 2.62053 0.00000 0.00000 0.00000 0.00000 2.62053 R35 2.04592 -0.00000 0.00000 -0.00000 -0.00000 2.04592 R36 2.61806 0.00000 0.00000 0.00000 0.00000 2.61807 R37 2.04693 -0.00000 0.00000 -0.00000 -0.00000 2.04693 R38 2.04314 0.00000 0.00000 0.00000 0.00000 2.04314 R39 2.04065 0.00000 0.00000 0.00001 0.00001 2.04065 R40 2.64778 0.00013 0.00000 0.00015 0.00015 2.64793 R41 2.64690 0.00012 0.00000 0.00015 0.00015 2.64704 R42 2.04175 -0.00000 0.00000 -0.00000 -0.00000 2.04175 R43 2.61880 -0.00016 0.00000 -0.00019 -0.00019 2.61861 R44 2.04954 -0.00001 0.00000 -0.00002 -0.00002 2.04952 R45 2.62082 -0.00015 0.00000 -0.00019 -0.00019 2.62063 R46 2.04767 -0.00001 0.00000 -0.00001 -0.00001 2.04767 R47 2.64560 0.00030 0.00000 0.00037 0.00037 2.64597 R48 2.04868 -0.00001 0.00000 -0.00001 -0.00001 2.04867 R49 2.64361 0.00031 0.00000 0.00038 0.00038 2.64399 R50 2.04887 -0.00001 0.00000 -0.00001 -0.00001 2.04885 R51 2.71823 -0.00088 0.00000 -0.00107 -0.00107 2.71716 A1 1.56069 0.00000 0.00000 0.00001 0.00001 1.56070 A2 1.87651 -0.00000 0.00000 -0.00000 -0.00000 1.87651 A3 2.09765 -0.00000 0.00000 -0.00000 -0.00000 2.09765 A4 1.91309 0.00000 0.00000 0.00000 0.00000 1.91309 A5 2.26411 -0.00000 0.00000 -0.00000 -0.00000 2.26411 A6 1.95080 -0.00002 0.00000 -0.00003 -0.00003 1.95077 A7 1.79292 -0.00000 0.00000 -0.00000 -0.00000 1.79292 A8 1.79177 0.00000 0.00000 0.00000 0.00000 1.79178 A9 1.87135 -0.00000 0.00000 -0.00000 -0.00000 1.87135 A10 1.90150 -0.00000 0.00000 -0.00000 -0.00000 1.90149 A11 1.92970 0.00000 0.00000 0.00000 0.00000 1.92970 A12 1.92141 0.00000 0.00000 0.00000 0.00000 1.92141 A13 1.91080 -0.00000 0.00000 -0.00000 -0.00000 1.91080 A14 1.92827 0.00000 0.00000 0.00000 0.00000 1.92827 A15 1.94036 0.00000 0.00000 0.00000 0.00000 1.94037 A16 1.94834 -0.00000 0.00000 -0.00000 -0.00000 1.94834 A17 1.85796 0.00000 0.00000 0.00000 0.00000 1.85797 A18 1.92052 -0.00000 0.00000 -0.00000 -0.00000 1.92051 A19 1.91225 -0.00000 0.00000 -0.00000 -0.00000 1.91225 A20 1.88228 0.00000 0.00000 0.00000 0.00000 1.88228 A21 1.92773 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2.07463 A40 2.04851 0.00000 0.00000 0.00000 0.00000 2.04851 A41 2.16001 -0.00000 0.00000 -0.00000 -0.00000 2.16001 A42 2.12733 -0.00000 0.00000 -0.00000 -0.00000 2.12733 A43 2.06260 0.00000 0.00000 0.00000 0.00000 2.06260 A44 2.09322 0.00000 0.00000 0.00000 0.00000 2.09322 A45 2.00318 0.00003 0.00000 0.00004 0.00004 2.00322 A46 2.07569 -0.00002 0.00000 -0.00002 -0.00002 2.07567 A47 2.20429 -0.00001 0.00000 -0.00001 -0.00001 2.20428 A48 2.04234 -0.00000 0.00000 -0.00000 -0.00000 2.04234 A49 2.11490 0.00000 0.00000 0.00000 0.00000 2.11490 A50 2.12594 0.00000 0.00000 0.00000 0.00000 2.12594 A51 2.06721 -0.00000 0.00000 -0.00000 -0.00000 2.06721 A52 2.12494 -0.00000 0.00000 -0.00000 -0.00000 2.12494 A53 2.09104 0.00000 0.00000 0.00000 0.00000 2.09104 A54 1.92544 -0.00000 0.00000 -0.00000 -0.00000 1.92544 A55 2.13948 0.00000 0.00000 0.00000 0.00000 2.13948 A56 2.21825 0.00000 0.00000 0.00000 0.00000 2.21825 A57 1.92145 -0.00002 0.00000 -0.00002 -0.00002 1.92143 A58 2.10985 0.00001 0.00000 0.00001 0.00001 2.10986 A59 2.25185 0.00001 0.00000 0.00002 0.00002 2.25187 A60 2.06681 -0.00000 0.00000 -0.00000 -0.00000 2.06681 A61 2.08225 -0.00000 0.00000 -0.00000 -0.00000 2.08225 A62 2.13412 0.00000 0.00000 0.00000 0.00000 2.13412 A63 2.11854 -0.00004 0.00000 -0.00004 -0.00004 2.11850 A64 2.08481 -0.00006 0.00000 -0.00007 -0.00007 2.08475 A65 2.07983 0.00009 0.00000 0.00011 0.00011 2.07994 A66 2.00136 0.00000 0.00000 0.00000 0.00000 2.00136 A67 2.12467 -0.00000 0.00000 -0.00000 -0.00000 2.12467 A68 2.15715 0.00000 0.00000 0.00000 0.00000 2.15715 A69 2.10631 0.00001 0.00000 0.00001 0.00001 2.10632 A70 2.09971 0.00001 0.00000 0.00002 0.00002 2.09972 A71 2.07710 -0.00002 0.00000 -0.00003 -0.00003 2.07707 A72 2.10536 0.00001 0.00000 0.00001 0.00001 2.10538 A73 2.07627 0.00001 0.00000 0.00001 0.00001 2.07629 A74 2.10155 -0.00002 0.00000 -0.00003 -0.00003 2.10152 A75 2.08716 -0.00009 0.00000 -0.00011 -0.00011 2.08704 A76 2.10296 0.00004 0.00000 0.00005 0.00005 2.10301 A77 2.09305 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0.00000 1.25900 D48 -3.04231 0.00001 0.00000 0.00001 0.00001 -3.04230 D49 0.10043 0.00001 0.00000 0.00001 0.00001 0.10044 D50 1.18293 0.00001 0.00000 0.00001 0.00001 1.18295 D51 -1.95752 0.00002 0.00000 0.00002 0.00002 -1.95750 D52 -0.93594 0.00001 0.00000 0.00001 0.00001 -0.93593 D53 2.20680 0.00001 0.00000 0.00001 0.00001 2.20681 D54 1.10775 -0.00001 0.00000 -0.00001 -0.00001 1.10774 D55 -0.99313 -0.00001 0.00000 -0.00001 -0.00001 -0.99314 D56 -3.08617 -0.00000 0.00000 -0.00001 -0.00001 -3.08617 D57 -1.05994 -0.00000 0.00000 -0.00001 -0.00001 -1.05995 D58 3.12236 -0.00001 0.00000 -0.00001 -0.00001 3.12236 D59 1.02933 -0.00000 0.00000 -0.00000 -0.00000 1.02933 D60 -3.12663 -0.00000 0.00000 -0.00000 -0.00000 -3.12663 D61 1.05568 -0.00000 0.00000 -0.00001 -0.00001 1.05567 D62 -1.03736 -0.00000 0.00000 -0.00000 -0.00000 -1.03736 D63 1.85868 -0.00000 0.00000 -0.00000 -0.00000 1.85868 D64 -1.28550 0.00001 0.00000 0.00001 0.00001 -1.28549 D65 -2.26144 0.00000 0.00000 0.00000 0.00000 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0.00001 0.00001 0.02047 D103 0.00791 -0.00000 0.00000 -0.00000 -0.00000 0.00791 D104 -3.12075 -0.00000 0.00000 -0.00000 -0.00000 -3.12076 D105 3.13583 -0.00001 0.00000 -0.00002 -0.00002 3.13582 D106 -0.00342 -0.00000 0.00000 -0.00001 -0.00001 -0.00343 D107 -0.00613 -0.00000 0.00000 -0.00001 -0.00001 -0.00613 D108 3.13780 0.00001 0.00000 0.00001 0.00001 3.13781 D109 -0.00438 0.00000 0.00000 0.00001 0.00001 -0.00438 D110 -3.13952 0.00000 0.00000 0.00000 0.00000 -3.13952 D111 3.12444 0.00001 0.00000 0.00001 0.00001 3.12445 D112 -0.01070 0.00000 0.00000 0.00001 0.00001 -0.01070 D113 0.00087 0.00001 0.00000 0.00001 0.00001 0.00087 D114 -3.13923 0.00001 0.00000 0.00001 0.00001 -3.13922 D115 3.14009 -0.00000 0.00000 -0.00000 -0.00000 3.14009 D116 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 D117 -0.00099 -0.00000 0.00000 -0.00000 -0.00000 -0.00099 D118 -3.13941 -0.00001 0.00000 -0.00001 -0.00001 -3.13941 D119 3.13419 0.00000 0.00000 0.00000 0.00000 3.13419 D120 -0.00423 -0.00000 0.00000 -0.00000 -0.00000 -0.00423 D121 0.00274 -0.00000 0.00000 -0.00000 -0.00000 0.00274 D122 3.14115 0.00000 0.00000 0.00000 0.00000 3.14116 D123 -3.14034 -0.00000 0.00000 -0.00000 -0.00000 -3.14035 D124 -0.00193 0.00000 0.00000 0.00000 0.00000 -0.00193 Item Value Threshold Converged? Maximum Force 0.041057 0.000002 NO RMS Force 0.002547 0.000001 NO Maximum Displacement 0.044482 0.000006 NO RMS Displacement 0.003141 0.000004 NO Predicted change in Energy=-1.973872D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.755854 -1.548595 2.613715 2 9 0 -3.556207 -0.926407 1.739835 3 9 0 -6.937647 -0.987626 -1.493711 4 8 0 -0.783447 0.308690 -1.220427 5 7 0 -2.204480 2.003405 0.787805 6 7 0 1.569256 -1.037034 0.239504 7 7 0 -1.993263 2.744558 -0.319311 8 7 0 -3.829803 3.465984 0.770384 9 7 0 8.687622 0.771676 -1.732194 10 6 0 -1.506591 -0.179131 -0.116574 11 6 0 -0.866920 -1.537991 0.288970 12 6 0 -1.388463 0.832777 1.048508 13 6 0 -2.976061 -0.397476 -0.489962 14 6 0 -0.779546 -2.487305 -0.908673 15 6 0 0.498490 -1.349301 0.899158 16 6 0 -3.934711 -0.765495 0.452058 17 6 0 -3.419587 -0.236378 -1.803216 18 6 0 2.668399 -0.930947 1.068036 19 6 0 -5.269842 -0.969984 0.151047 20 6 0 -4.751028 -0.432466 -2.158962 21 6 0 -3.308318 2.436372 1.415789 22 6 0 2.414447 -1.170531 2.391062 23 6 0 -5.651402 -0.795985 -1.170746 24 6 0 3.973190 -0.573573 0.480142 25 6 0 -2.991835 3.610325 -0.285100 26 6 0 5.156427 -0.654402 1.226368 27 6 0 4.034005 -0.144475 -0.851883 28 6 0 6.373366 -0.306576 0.662219 29 6 0 5.246704 0.204107 -1.427218 30 6 0 6.419918 0.124925 -0.669007 31 6 0 7.680385 0.484475 -1.260097 32 1 0 -1.519373 -1.971909 1.054015 33 1 0 -0.344042 1.142749 1.133786 34 1 0 -1.719774 0.404261 1.994323 35 1 0 -0.118575 -2.066141 -1.666849 36 1 0 -1.768289 -2.645189 -1.345370 37 1 0 -0.380523 -3.452736 -0.590477 38 1 0 -1.021823 1.245269 -1.336070 39 1 0 -2.693486 0.041509 -2.558107 40 1 0 -5.980484 -1.251443 0.917801 41 1 0 -5.092592 -0.308337 -3.179368 42 1 0 -3.678758 1.980066 2.323265 43 1 0 3.093344 -1.139159 3.230244 44 1 0 -3.111938 4.369620 -1.044322 45 1 0 5.133143 -1.002714 2.253210 46 1 0 3.117395 -0.086626 -1.426879 47 1 0 7.287197 -0.372104 1.241799 48 1 0 5.291264 0.538083 -2.457741 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.443497 0.000000 3 F 8.739313 4.679071 0.000000 4 O 4.529857 4.239908 6.295181 0.000000 5 N 4.971341 3.364124 6.046028 2.987371 0.000000 6 N 2.561288 5.341686 8.681813 3.078568 4.877088 7 N 5.881450 4.489862 6.305184 2.865156 1.348935 8 N 7.040748 4.506416 5.883831 4.817895 2.186576 9 N 9.337212 12.839386 15.725809 9.496179 11.247464 10 C 3.801127 2.864543 5.660966 1.406911 2.463415 11 C 2.835128 3.116298 6.350950 2.386520 3.818296 12 C 3.566358 2.876070 6.369473 2.405987 1.450593 13 C 4.988495 2.363965 4.129158 2.416570 2.827058 14 C 3.955483 4.142566 6.365023 2.813324 5.007489 15 C 1.745182 4.162469 7.820023 2.980761 4.308025 16 C 5.223735 1.351860 3.585106 3.725795 3.282261 17 C 6.218160 3.612204 3.610666 2.754266 3.634075 18 C 2.535437 6.260755 9.941925 4.323078 5.695077 19 C 6.535177 2.337240 2.342459 4.862477 4.317748 20 C 7.372242 4.107578 2.352034 4.143894 4.593671 21 C 5.816570 3.387437 5.775896 4.225120 1.341747 22 C 1.715644 6.011024 10.128503 5.045540 5.829132 23 C 7.479405 3.588640 1.339947 4.991970 4.853224 24 C 3.981715 7.642195 11.095671 5.127955 6.700677 25 C 7.004482 5.000082 6.178295 4.080761 2.086443 26 C 4.699931 8.731989 12.400664 6.495879 7.838317 27 C 4.972746 8.058521 11.022704 4.852734 6.798578 28 C 6.075145 10.007091 13.501664 7.425825 8.884324 29 C 6.290376 9.423350 12.242673 6.034601 7.978968 30 C 6.757111 10.316535 13.429163 7.226776 8.946017 31 C 8.190782 11.715425 14.693825 8.465749 10.208408 32 H 2.790792 2.390004 6.067735 3.303907 4.042692 33 H 3.262406 3.868683 7.410658 2.535951 2.078860 34 H 3.213415 2.282088 6.428835 3.349695 2.061040 35 H 4.399512 4.972103 6.906005 2.506227 5.190138 36 H 4.821636 3.958454 5.430634 3.116236 5.133237 37 H 3.896659 4.679495 7.063177 3.835037 5.915738 38 H 5.154281 4.538774 6.325160 0.973332 2.546427 39 H 6.416707 4.489261 4.494993 2.347131 3.909385 40 H 6.952890 2.580408 2.607901 5.832257 4.986897 41 H 8.324805 5.190477 2.589807 4.773564 5.424371 42 H 5.674645 2.966984 5.830683 4.871763 2.128774 43 H 2.451857 6.817853 11.088710 6.077355 6.626323 44 H 7.960297 5.999734 6.598340 4.684446 3.127162 45 H 4.425902 8.704837 12.638972 6.985125 8.063800 46 H 4.903124 7.434398 10.095550 3.926253 6.131509 47 H 6.776778 10.868979 14.498554 8.465301 9.794952 48 H 7.116448 9.901622 12.361367 6.203682 8.298608 6 7 8 9 10 6 N 0.000000 7 N 5.225348 0.000000 8 N 7.050450 2.254056 0.000000 9 N 7.604614 10.953073 13.046383 0.000000 10 C 3.213040 2.970844 4.412581 10.365146 0.000000 11 C 2.487642 4.469774 5.835255 10.035385 1.555681 12 C 3.591488 2.427265 3.601565 10.452920 1.547685 13 C 4.647695 3.296573 4.152550 11.787772 1.531808 14 C 2.989727 5.403040 6.896735 10.046214 2.546307 15 C 1.295838 4.945016 6.475930 8.859145 2.534039 16 C 5.514759 4.084692 4.244733 12.901827 2.561822 17 C 5.449983 3.622479 4.527602 12.149311 2.550999 18 C 1.380520 6.096324 7.851639 6.853559 4.404437 19 C 6.839999 4.975442 4.704796 14.191222 3.854754 20 C 6.787056 4.591630 4.962624 13.499237 3.842122 21 C 6.102371 2.198845 1.322345 12.513337 3.526360 22 C 2.315464 6.488602 7.944465 7.754105 4.758744 23 C 7.361033 5.161624 5.024997 14.435387 4.321024 24 C 2.460001 6.873695 8.791414 5.378661 5.526270 25 C 6.532742 1.322070 1.355386 12.106268 4.073614 26 C 3.740067 8.065985 9.896354 4.822461 6.813602 27 C 2.839503 6.705081 8.803786 4.823944 5.589283 28 C 4.877676 8.959537 10.878812 3.500232 7.919373 29 C 4.223981 7.752320 9.892030 3.500724 6.889967 30 C 5.069956 8.818525 10.876180 2.586723 7.951551 31 C 6.473768 9.978603 12.062200 1.148864 9.281623 32 H 3.328220 4.935145 5.915168 10.930369 2.141143 33 H 3.035112 2.719782 4.204761 9.482748 2.159232 34 H 3.996804 3.302224 3.914638 11.060553 2.200381 35 H 2.746273 5.336023 7.093499 9.252383 2.809047 36 H 4.029540 5.491155 6.787687 11.006847 2.767646 37 H 3.213428 6.409440 7.849724 10.068785 3.494153 38 H 3.795396 2.055569 4.153730 9.729056 1.936772 39 H 5.211608 3.578966 4.908880 11.434374 2.723690 40 H 7.583181 5.778962 5.186644 15.042235 4.715454 41 H 7.523291 5.206336 5.607199 13.898023 4.717712 42 H 6.402078 3.226228 2.154578 13.070360 3.915770 43 H 3.358244 7.318208 8.671114 7.718357 5.769077 44 H 7.265927 2.101880 2.150592 12.355080 4.912128 45 H 4.093590 8.452549 10.124349 5.627275 7.097903 46 H 2.465125 5.946523 8.106328 5.644230 4.806943 47 H 5.843079 9.913505 11.770337 3.480526 8.900175 48 H 4.858957 7.906057 10.108770 3.480839 7.225392 11 12 13 14 15 11 C 0.000000 12 C 2.543511 0.000000 13 C 2.521107 2.529996 0.000000 14 C 1.530745 3.901830 3.060618 0.000000 15 C 1.507408 2.888661 3.861104 2.489313 0.000000 16 C 3.167757 3.064899 1.393502 3.843343 4.493773 17 C 3.547893 3.660722 1.395459 3.582834 4.888021 18 C 3.670685 4.423712 5.879786 4.268249 2.216314 19 C 4.441550 4.372698 2.449507 4.856750 5.828996 20 C 4.722377 4.816176 2.436656 4.643087 6.144112 21 C 4.798510 2.528291 3.431177 6.003366 5.393516 22 C 3.914229 4.503090 6.160803 4.777419 2.434878 23 C 5.056936 5.074505 2.789216 5.163741 6.512436 24 C 4.938960 5.572090 7.018847 5.308454 3.584812 25 C 5.599105 3.473339 4.013065 6.516453 6.179217 26 C 6.159558 6.714083 8.315597 6.569148 4.720840 27 C 5.221351 5.828350 7.023961 5.353723 4.125242 28 C 7.353737 7.854510 9.420593 7.641166 5.971397 29 C 6.584573 7.109844 8.297844 6.620292 5.510956 30 C 7.535318 8.026314 9.412193 7.662471 6.300460 31 C 8.918879 9.364559 10.720578 8.973594 7.720410 32 H 1.095113 2.807745 2.642847 2.159889 2.117402 33 H 2.858930 1.092780 3.454906 4.187910 2.641065 34 H 2.721752 1.089935 2.897017 4.203875 3.032336 35 H 2.159673 4.170072 3.512084 1.090454 2.734779 36 H 2.170120 4.239241 2.691217 1.092357 3.443184 37 H 2.162466 4.697642 4.010179 1.092028 2.723254 38 H 3.226652 2.447608 2.689528 3.764767 3.746917 39 H 3.733230 3.916231 2.133022 3.574731 4.906704 40 H 5.160045 5.044573 3.426019 5.649170 6.479739 41 H 5.603367 5.735647 3.423530 5.339131 6.998441 42 H 4.941813 2.861246 3.749765 6.229627 5.528306 43 H 4.949127 5.360513 7.157353 5.826440 3.494480 44 H 6.458920 4.456407 4.801144 7.244023 7.036929 45 H 6.336050 6.881256 8.581987 6.867416 4.840826 46 H 4.574425 5.222604 6.172896 4.606293 3.723367 47 H 8.291972 8.761060 10.408367 8.612255 6.867231 48 H 7.055334 7.549793 8.549625 6.957536 6.148306 16 17 18 19 20 16 C 0.000000 17 C 2.373095 0.000000 18 C 6.633842 6.766838 0.000000 19 C 1.383835 2.789401 7.991124 0.000000 20 C 2.755850 1.392027 8.106164 2.427804 0.000000 21 C 3.401925 4.185447 6.868837 4.129213 4.805256 22 C 6.650984 7.245728 1.368317 8.006633 8.520064 23 C 2.362510 2.386247 8.616812 1.386723 1.385421 24 C 7.910280 7.744714 1.475065 9.257380 9.115743 25 C 4.536543 4.157496 7.381896 5.134079 4.790645 26 C 9.124729 9.105006 2.508352 10.486323 10.472219 27 C 8.098541 7.514621 2.483850 9.394089 8.886405 28 C 10.320427 10.098774 3.779062 11.673289 11.477240 29 C 9.421793 8.685621 3.763283 10.698931 10.044666 30 C 10.453132 9.911247 4.266858 11.769528 11.283646 31 C 11.806961 11.136606 5.704702 13.107827 12.497550 32 H 2.766160 3.845341 4.315232 3.985627 4.810062 33 H 4.122990 4.470676 3.657778 5.449121 5.722326 34 H 2.941573 4.209642 4.679407 4.229562 5.209451 35 H 4.554595 3.776680 4.066385 5.571521 4.936668 36 H 3.384875 2.956143 5.333606 4.160102 3.801948 37 H 4.576068 4.588203 4.290222 5.533476 5.539268 38 H 3.965538 2.857058 4.912573 5.016425 4.171201 39 H 3.354548 1.083654 6.545563 3.873015 2.148825 40 H 2.153659 3.872012 8.656123 1.082656 3.413027 41 H 3.838872 2.167468 8.869107 3.400126 1.083191 42 H 3.332422 4.691230 7.094787 3.994105 5.201965 43 H 7.566472 8.280641 2.213385 8.913639 9.543434 44 H 5.411610 4.678225 8.122215 5.881907 5.195101 45 H 9.248048 9.496898 2.735828 10.613306 10.839247 46 H 7.329629 6.549518 2.671905 8.579971 7.909970 47 H 11.256538 11.132195 4.655727 12.618495 12.509503 48 H 9.761396 8.769670 4.633419 10.982576 10.093505 21 22 23 24 25 21 C 0.000000 22 C 6.834540 0.000000 23 C 4.756925 8.825230 0.000000 24 C 7.934455 2.537253 9.767685 0.000000 25 C 2.090778 7.697162 5.222378 8.161016 0.000000 26 C 9.013361 3.023468 11.071375 1.401226 9.320225 27 C 8.106345 3.767288 9.712530 1.400756 7.986376 28 C 10.090918 4.405492 12.173509 2.421834 10.195416 29 C 9.287308 4.948795 10.946902 2.421703 8.987785 30 C 10.214095 5.204424 12.116789 2.791938 10.043729 31 C 11.477014 6.618165 13.393434 4.229797 11.163236 32 H 4.771178 4.231411 4.837977 5.696747 5.926441 33 H 3.246524 3.813301 6.102264 4.691642 3.887541 34 H 2.643415 4.441752 5.188058 5.971495 4.134338 35 H 6.320581 4.866720 5.698384 4.855912 6.510539 36 H 5.984810 5.799209 4.304488 6.370924 6.461632 37 H 6.875949 4.680801 5.931037 5.328286 7.536514 38 H 3.770877 5.615652 5.062317 5.617559 3.252534 39 H 4.680303 7.214866 3.372749 7.352133 4.241700 40 H 4.581314 8.523609 2.162814 9.986325 5.832305 41 H 5.642032 9.387689 2.141175 9.780122 5.305269 42 H 1.081181 6.859883 4.879129 8.274689 3.151694 43 H 7.553671 1.079867 9.795768 2.942291 8.482019 44 H 3.134990 8.546114 5.757459 8.772582 1.080450 45 H 9.153516 2.727357 11.316918 2.161810 9.681861 46 H 7.465660 4.030591 8.801169 2.146214 7.231445 47 H 10.962789 5.069712 13.168424 3.406369 11.128776 48 H 9.620839 5.891208 11.098559 3.406502 9.097734 26 27 28 29 30 26 C 0.000000 27 C 2.416399 0.000000 28 C 1.385708 2.791306 0.000000 29 C 2.790466 1.386779 2.428150 0.000000 30 C 2.407531 2.408028 1.400187 1.399137 0.000000 31 C 3.721546 3.722673 2.455475 2.455471 1.437859 32 H 6.806749 6.149144 8.076024 7.528038 8.390343 33 H 5.787355 4.976658 6.888141 6.220629 7.073696 34 H 6.999476 6.442669 8.232782 7.763943 8.568894 35 H 6.179754 4.647676 7.118000 5.830752 6.967664 36 H 7.650409 6.337485 8.705519 7.572008 8.670509 37 H 6.464473 5.522769 7.555302 6.763011 7.684518 38 H 6.953100 5.265665 7.816022 6.355057 7.555107 39 H 8.742292 6.942977 9.628056 8.021967 9.307512 40 H 11.157170 10.229719 12.392566 11.561465 12.577055 41 H 11.161212 9.420128 12.092394 10.499222 11.790993 42 H 9.284616 8.607088 10.441886 9.842968 10.694788 43 H 2.916645 4.305578 4.248116 5.304081 5.279030 44 H 9.937942 8.454502 10.712146 9.346925 10.441004 45 H 1.084560 3.403863 2.134013 3.874902 3.386254 46 H 3.394074 1.083578 3.874798 2.149066 3.394964 47 H 2.149444 3.875381 1.084110 3.408707 2.156477 48 H 3.874643 2.150666 3.408599 1.084206 2.155024 31 32 33 34 35 31 C 0.000000 32 H 9.799208 0.000000 33 H 8.399728 3.329993 0.000000 34 H 9.947898 2.563303 1.782842 0.000000 35 H 8.215526 3.061734 4.265134 4.697968 0.000000 36 H 9.953868 2.504459 4.745857 4.522726 1.777695 37 H 8.996013 2.488812 4.908451 4.832309 1.774778 38 H 8.735731 4.038600 2.563217 3.505131 3.448291 39 H 10.464140 4.298816 4.512504 4.669510 3.444807 40 H 13.941878 4.520966 6.127665 4.696158 6.458027 41 H 12.940676 5.784194 6.577056 6.216974 5.488027 42 H 12.004474 4.678894 3.638171 2.535543 6.705796 43 H 6.621199 5.167843 4.627944 5.203437 5.929354 44 H 11.472364 6.866897 4.776830 5.186092 7.125082 45 H 4.587319 6.828864 5.987962 7.000649 6.639148 46 H 4.601614 5.586478 4.477713 5.945065 3.800996 47 H 2.673538 8.952670 7.780890 9.071635 8.134830 48 H 2.673037 8.063328 6.709795 8.306229 6.055894 36 37 38 39 40 36 H 0.000000 37 H 1.774229 0.000000 38 H 3.961434 4.799836 0.000000 39 H 3.089509 4.629375 2.395176 0.000000 40 H 4.980668 6.203238 5.991813 4.955605 0.000000 41 H 4.458185 6.228419 4.731026 2.502812 4.297044 42 H 6.204979 6.991680 4.581480 5.343834 4.209029 43 H 6.843964 5.658472 6.593278 8.269606 9.364527 44 H 7.148676 8.297943 3.770314 4.604258 6.608694 45 H 7.954701 6.670058 7.471276 9.246367 11.196334 46 H 5.515686 4.926022 4.349174 5.921354 9.467086 47 H 9.688249 8.464127 8.848791 10.687581 13.300735 48 H 7.823546 7.182094 6.450838 8.000805 11.901637 41 42 43 44 45 41 H 0.000000 42 H 6.124923 0.000000 43 H 10.429906 7.510895 0.000000 44 H 5.510417 4.167960 9.334029 0.000000 45 H 11.600031 9.303305 2.265832 10.378683 0.000000 46 H 8.397872 8.032589 4.774641 7.668707 4.294825 47 H 13.145720 11.267406 4.704326 11.655570 2.461822 48 H 10.443258 10.266383 6.324331 9.343031 4.959044 46 47 48 46 H 0.000000 47 H 4.958890 0.000000 48 H 2.485688 4.301022 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2893628 0.0617507 0.0598694 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3108.1023087761 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : TetraHydroFuran, Eps= 7.425700 Eps(inf)= 1.974025 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-44069.chk" B after Tr= -0.000429 -0.000138 0.000227 Rot= 1.000000 0.000004 0.000012 0.000010 Ang= 0.00 deg. ExpMin= 1.17D-01 ExpMax= 2.19D+04 ExpMxC= 3.30D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 1009 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 1009 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= 41203308. Iteration 1 A*A^-1 deviation from unit magnitude is 3.66D-15 for 1625. Iteration 1 A*A^-1 deviation from orthogonality is 2.00D-15 for 3675 241. Iteration 1 A^-1*A deviation from unit magnitude is 3.44D-15 for 1625. Iteration 1 A^-1*A deviation from orthogonality is 3.11D-15 for 3675 241. Error on total polarization charges = 0.00945 SCF Done: E(RM062X) = -1794.87981385 A.U. after 10 cycles NFock= 10 Conv=0.79D-08 -V/T= 2.0070 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000022732 0.000002082 -0.000003748 2 9 -0.000000056 -0.000002485 -0.000000762 3 9 -0.000002304 0.000002678 0.000000233 4 8 -0.000000567 0.000003466 -0.000001258 5 7 0.000054631 0.000051034 0.000051460 6 7 -0.000004184 0.000008313 0.000005967 7 7 -0.000012998 -0.000008904 -0.000003987 8 7 -0.000001523 -0.000000412 0.000003676 9 7 0.020420592 0.005827036 -0.009572478 10 6 0.000008113 0.000000220 -0.000005633 11 6 0.000004599 0.000012292 -0.000004571 12 6 -0.000021374 -0.000031614 -0.000013349 13 6 -0.000006083 0.000023238 0.000013635 14 6 0.000011817 0.000007034 -0.000005398 15 6 -0.000012667 -0.000039794 0.000024918 16 6 -0.000000314 0.000004278 0.000001560 17 6 0.000001025 -0.000007331 -0.000001259 18 6 0.000001849 -0.000040694 0.000019709 19 6 0.000000362 -0.000003747 -0.000000572 20 6 -0.000002382 0.000008786 0.000002114 21 6 -0.000033684 -0.000040110 -0.000032560 22 6 0.000002145 0.000024144 -0.000014219 23 6 0.000002761 -0.000005676 -0.000000698 24 6 0.000054816 0.000014910 -0.000032951 25 6 -0.000001095 -0.000000103 0.000004694 26 6 -0.000093860 -0.000020077 -0.000000842 27 6 -0.000058248 -0.000029510 0.000064136 28 6 0.000007259 0.000077545 -0.000239623 29 6 0.000210607 -0.000005628 0.000141024 30 6 -0.000510820 -0.000144076 0.000234250 31 6 -0.019983110 -0.005695247 0.009366007 32 1 -0.000017387 -0.000003711 -0.000017673 33 1 -0.000000924 0.000002076 -0.000000590 34 1 0.000009787 -0.000004863 0.000002318 35 1 -0.000004614 0.000004467 -0.000004237 36 1 -0.000001988 -0.000006245 0.000001897 37 1 0.000005499 0.000002409 -0.000004437 38 1 -0.000006962 -0.000001857 -0.000003051 39 1 0.000001267 -0.000003331 0.000000086 40 1 -0.000000658 0.000002135 0.000000367 41 1 0.000000003 -0.000000807 -0.000000035 42 1 0.000016051 0.000014592 0.000018172 43 1 0.000000744 -0.000004974 -0.000005103 44 1 -0.000000191 0.000001316 0.000005957 45 1 -0.000011177 -0.000000834 0.000005626 46 1 -0.000008444 0.000003411 0.000006426 47 1 0.000006351 -0.000004446 -0.000000082 48 1 0.000000068 0.000009020 -0.000005118 ------------------------------------------------------------------- Cartesian Forces: Max 0.020420592 RMS 0.002716436 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.023292897 RMS 0.001445047 Search for a local minimum. Step number 106 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 7 8 9 10 11 12 13 14 15 16 17 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 63 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 -1 0 ITU= 0 0 -1 0 0 -1 0 -1 -1 0 0 -1 0 -1 0 0 -1 -1 0 -1 ITU= 0 0 -1 -1 0 0 -1 0 -1 -1 0 0 -1 0 0 -1 -1 -1 0 -1 ITU= 0 0 -1 -1 0 -1 -1 0 0 0 0 0 -1 0 0 0 0 0 -1 1 Use linear search instead of GDIIS. Skip linear search -- no minimum in search direction. Steepest descent instead of Quadratic search. Steepest descent step scaled to max of 0.05000. Iteration 1 RMS(Cart)= 0.00313525 RMS(Int)= 0.00000014 Iteration 2 RMS(Cart)= 0.00000031 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29792 -0.00001 0.00000 -0.00003 -0.00003 3.29789 R2 3.24210 0.00002 0.00000 0.00005 0.00005 3.24214 R3 2.55465 -0.00000 0.00000 -0.00000 -0.00000 2.55464 R4 2.53213 0.00000 0.00000 0.00000 0.00000 2.53214 R5 2.65868 0.00000 0.00000 0.00000 0.00000 2.65868 R6 1.83933 -0.00000 0.00000 -0.00000 -0.00000 1.83933 R7 2.54912 -0.00000 0.00000 -0.00000 -0.00000 2.54912 R8 2.74122 0.00000 0.00000 0.00001 0.00001 2.74123 R9 2.53553 -0.00000 0.00000 -0.00000 -0.00000 2.53553 R10 2.44878 0.00001 0.00000 0.00003 0.00003 2.44881 R11 2.60880 0.00001 0.00000 0.00002 0.00002 2.60883 R12 2.49835 0.00000 0.00000 0.00000 0.00000 2.49835 R13 2.49887 0.00000 0.00000 0.00000 0.00000 2.49887 R14 2.56131 -0.00000 0.00000 -0.00000 -0.00000 2.56131 R15 2.17104 0.02329 0.00000 0.05000 0.05000 2.22104 R16 2.93981 0.00000 0.00000 0.00000 0.00000 2.93981 R17 2.92470 -0.00000 0.00000 -0.00000 -0.00000 2.92470 R18 2.89470 0.00000 0.00000 0.00000 0.00000 2.89470 R19 2.89269 -0.00000 0.00000 -0.00000 -0.00000 2.89269 R20 2.84859 0.00000 0.00000 0.00001 0.00001 2.84859 R21 2.06946 0.00000 0.00000 0.00000 0.00000 2.06947 R22 2.06506 -0.00000 0.00000 -0.00000 -0.00000 2.06506 R23 2.05968 -0.00000 0.00000 -0.00000 -0.00000 2.05968 R24 2.63334 0.00000 0.00000 0.00000 0.00000 2.63334 R25 2.63703 -0.00000 0.00000 -0.00000 -0.00000 2.63703 R26 2.06066 -0.00000 0.00000 -0.00000 -0.00000 2.06066 R27 2.06426 0.00000 0.00000 0.00000 0.00000 2.06426 R28 2.06363 0.00000 0.00000 0.00000 0.00000 2.06363 R29 2.61507 0.00000 0.00000 0.00000 0.00000 2.61507 R30 2.63055 0.00000 0.00000 0.00000 0.00000 2.63055 R31 2.04781 0.00000 0.00000 0.00000 0.00000 2.04781 R32 2.58574 -0.00001 0.00000 -0.00002 -0.00002 2.58573 R33 2.78747 0.00004 0.00000 0.00009 0.00009 2.78756 R34 2.62053 -0.00000 0.00000 -0.00000 -0.00000 2.62053 R35 2.04592 0.00000 0.00000 0.00000 0.00000 2.04592 R36 2.61807 -0.00000 0.00000 -0.00000 -0.00000 2.61806 R37 2.04693 0.00000 0.00000 0.00000 0.00000 2.04693 R38 2.04314 -0.00000 0.00000 -0.00000 -0.00000 2.04314 R39 2.04065 -0.00000 0.00000 -0.00001 -0.00001 2.04065 R40 2.64793 -0.00007 0.00000 -0.00015 -0.00015 2.64778 R41 2.64704 -0.00007 0.00000 -0.00015 -0.00015 2.64690 R42 2.04175 0.00000 0.00000 0.00000 0.00000 2.04175 R43 2.61861 0.00009 0.00000 0.00019 0.00019 2.61880 R44 2.04952 0.00001 0.00000 0.00002 0.00002 2.04954 R45 2.62063 0.00009 0.00000 0.00019 0.00019 2.62082 R46 2.04767 0.00000 0.00000 0.00001 0.00001 2.04767 R47 2.64597 -0.00017 0.00000 -0.00037 -0.00037 2.64560 R48 2.04867 0.00001 0.00000 0.00001 0.00001 2.04868 R49 2.64399 -0.00018 0.00000 -0.00038 -0.00038 2.64361 R50 2.04885 0.00001 0.00000 0.00001 0.00001 2.04887 R51 2.71716 0.00050 0.00000 0.00107 0.00107 2.71823 A1 1.56070 -0.00000 0.00000 -0.00001 -0.00001 1.56069 A2 1.87651 -0.00000 0.00000 -0.00000 -0.00000 1.87651 A3 2.09765 0.00000 0.00000 0.00000 0.00000 2.09765 A4 1.91309 -0.00000 0.00000 -0.00000 -0.00000 1.91309 A5 2.26411 -0.00000 0.00000 -0.00000 -0.00000 2.26410 A6 1.95077 0.00001 0.00000 0.00003 0.00003 1.95080 A7 1.79292 0.00000 0.00000 0.00000 0.00000 1.79292 A8 1.79178 -0.00000 0.00000 -0.00000 -0.00000 1.79177 A9 1.87135 0.00000 0.00000 0.00000 0.00000 1.87135 A10 1.90149 -0.00000 0.00000 -0.00000 -0.00000 1.90149 A11 1.92970 -0.00000 0.00000 -0.00000 -0.00000 1.92970 A12 1.92141 -0.00000 0.00000 -0.00000 -0.00000 1.92141 A13 1.91080 -0.00000 0.00000 -0.00000 -0.00000 1.91080 A14 1.92827 0.00000 0.00000 0.00001 0.00001 1.92828 A15 1.94037 -0.00000 0.00000 -0.00000 -0.00000 1.94036 A16 1.94834 0.00000 0.00000 0.00000 0.00000 1.94834 A17 1.85797 -0.00000 0.00000 -0.00000 -0.00000 1.85797 A18 1.92051 0.00000 0.00000 0.00000 0.00000 1.92052 A19 1.91225 -0.00000 0.00000 -0.00000 -0.00000 1.91225 A20 1.88228 -0.00000 0.00000 -0.00000 -0.00000 1.88228 A21 1.92773 0.00000 0.00000 0.00000 0.00000 1.92774 A22 1.89944 -0.00000 0.00000 -0.00000 -0.00000 1.89944 A23 1.87784 0.00000 0.00000 0.00000 0.00000 1.87784 A24 1.89352 -0.00000 0.00000 -0.00001 -0.00001 1.89351 A25 1.95303 0.00000 0.00000 0.00001 0.00001 1.95304 A26 1.91168 -0.00000 0.00000 -0.00000 -0.00000 1.91168 A27 2.13271 0.00000 0.00000 0.00000 0.00000 2.13272 A28 2.11512 -0.00000 0.00000 -0.00000 -0.00000 2.11512 A29 2.03535 -0.00000 0.00000 -0.00000 -0.00000 2.03535 A30 1.91671 0.00000 0.00000 0.00000 0.00000 1.91671 A31 1.92917 0.00000 0.00000 0.00000 0.00000 1.92917 A32 1.91894 -0.00000 0.00000 -0.00000 -0.00000 1.91894 A33 1.90341 0.00000 0.00000 0.00000 0.00000 1.90341 A34 1.89923 0.00000 0.00000 0.00000 0.00000 1.89923 A35 1.89594 -0.00000 0.00000 -0.00000 -0.00000 1.89594 A36 1.98863 -0.00000 0.00000 -0.00001 -0.00001 1.98863 A37 2.11411 0.00000 0.00000 0.00000 0.00000 2.11411 A38 2.18044 0.00000 0.00000 0.00001 0.00001 2.18045 A39 2.07463 0.00000 0.00000 0.00000 0.00000 2.07463 A40 2.04851 -0.00000 0.00000 -0.00000 -0.00000 2.04851 A41 2.16001 -0.00000 0.00000 -0.00000 -0.00000 2.16001 A42 2.12733 0.00000 0.00000 0.00000 0.00000 2.12733 A43 2.06260 -0.00000 0.00000 -0.00000 -0.00000 2.06260 A44 2.09322 0.00000 0.00000 0.00000 0.00000 2.09322 A45 2.00322 -0.00002 0.00000 -0.00004 -0.00004 2.00318 A46 2.07567 0.00001 0.00000 0.00003 0.00003 2.07569 A47 2.20428 0.00001 0.00000 0.00001 0.00001 2.20429 A48 2.04234 0.00000 0.00000 0.00000 0.00000 2.04234 A49 2.11490 0.00000 0.00000 0.00000 0.00000 2.11490 A50 2.12594 -0.00000 0.00000 -0.00000 -0.00000 2.12594 A51 2.06721 0.00000 0.00000 0.00000 0.00000 2.06721 A52 2.12494 0.00000 0.00000 0.00000 0.00000 2.12494 A53 2.09104 -0.00000 0.00000 -0.00000 -0.00000 2.09104 A54 1.92544 0.00000 0.00000 0.00000 0.00000 1.92544 A55 2.13948 -0.00000 0.00000 -0.00000 -0.00000 2.13948 A56 2.21825 -0.00000 0.00000 -0.00000 -0.00000 2.21825 A57 1.92143 0.00001 0.00000 0.00002 0.00002 1.92145 A58 2.10986 -0.00000 0.00000 -0.00001 -0.00001 2.10985 A59 2.25187 -0.00001 0.00000 -0.00002 -0.00002 2.25185 A60 2.06681 0.00000 0.00000 0.00000 0.00000 2.06681 A61 2.08225 0.00000 0.00000 0.00000 0.00000 2.08225 A62 2.13412 -0.00000 0.00000 -0.00000 -0.00000 2.13412 A63 2.11850 0.00002 0.00000 0.00004 0.00004 2.11854 A64 2.08475 0.00003 0.00000 0.00007 0.00007 2.08481 A65 2.07994 -0.00005 0.00000 -0.00011 -0.00011 2.07983 A66 2.00136 -0.00000 0.00000 -0.00000 -0.00000 2.00136 A67 2.12467 0.00000 0.00000 0.00000 0.00000 2.12467 A68 2.15715 0.00000 0.00000 0.00000 0.00000 2.15715 A69 2.10632 -0.00001 0.00000 -0.00001 -0.00001 2.10631 A70 2.09972 -0.00001 0.00000 -0.00002 -0.00002 2.09971 A71 2.07707 0.00001 0.00000 0.00003 0.00003 2.07710 A72 2.10538 -0.00001 0.00000 -0.00001 -0.00001 2.10536 A73 2.07629 -0.00001 0.00000 -0.00001 -0.00001 2.07627 A74 2.10152 0.00001 0.00000 0.00003 0.00003 2.10155 A75 2.08704 0.00005 0.00000 0.00011 0.00011 2.08716 A76 2.10301 -0.00003 0.00000 -0.00005 -0.00005 2.10296 A77 2.09311 -0.00003 0.00000 -0.00006 -0.00006 2.09305 A78 2.08773 0.00005 0.00000 0.00011 0.00011 2.08785 A79 2.10331 -0.00003 0.00000 -0.00005 -0.00005 2.10325 A80 2.09215 -0.00003 0.00000 -0.00006 -0.00006 2.09209 A81 2.09993 -0.00004 0.00000 -0.00009 -0.00009 2.09984 A82 2.09099 0.00002 0.00000 0.00005 0.00005 2.09104 A83 2.09226 0.00002 0.00000 0.00004 0.00004 2.09230 A84 3.14139 0.00000 0.00000 0.00000 0.00000 3.14139 A85 3.14163 -0.00000 0.00000 -0.00001 -0.00001 3.14162 D1 0.00646 -0.00000 0.00000 -0.00001 -0.00001 0.00645 D2 -3.13745 0.00001 0.00000 0.00001 0.00001 -3.13743 D3 -0.00633 0.00000 0.00000 0.00001 0.00001 -0.00633 D4 3.12714 -0.00000 0.00000 -0.00001 -0.00001 3.12713 D5 -2.89384 -0.00000 0.00000 -0.00001 -0.00001 -2.89385 D6 -0.81485 -0.00001 0.00000 -0.00001 -0.00001 -0.81486 D7 1.30741 -0.00000 0.00000 -0.00001 -0.00001 1.30740 D8 3.03030 -0.00001 0.00000 -0.00002 -0.00002 3.03028 D9 0.01405 0.00000 0.00000 0.00001 0.00001 0.01406 D10 -1.02223 0.00002 0.00000 0.00004 0.00004 -1.02219 D11 1.05470 0.00001 0.00000 0.00003 0.00003 1.05472 D12 3.12464 0.00001 0.00000 0.00002 0.00002 3.12467 D13 1.96565 -0.00000 0.00000 -0.00000 -0.00000 1.96565 D14 -2.24061 -0.00001 0.00000 -0.00001 -0.00001 -2.24062 D15 -0.17066 -0.00001 0.00000 -0.00002 -0.00002 -0.17068 D16 -0.01986 -0.00001 0.00000 -0.00001 -0.00001 -0.01987 D17 3.12763 0.00001 0.00000 0.00002 0.00002 3.12765 D18 -3.02049 0.00001 0.00000 0.00002 0.00002 -3.02046 D19 0.12699 0.00003 0.00000 0.00006 0.00006 0.12705 D20 -0.00460 0.00000 0.00000 0.00001 0.00001 -0.00459 D21 3.13941 -0.00001 0.00000 -0.00002 -0.00002 3.13939 D22 -0.00050 -0.00000 0.00000 -0.00000 -0.00000 -0.00050 D23 -3.13587 0.00001 0.00000 0.00003 0.00003 -3.13584 D24 -0.00411 -0.00000 0.00000 -0.00000 -0.00000 -0.00411 D25 3.13218 -0.00000 0.00000 -0.00000 -0.00000 3.13218 D26 0.01600 0.00000 0.00000 0.00001 0.00001 0.01601 D27 -3.13182 -0.00001 0.00000 -0.00003 -0.00003 -3.13184 D28 -0.00729 -0.00000 0.00000 -0.00000 -0.00000 -0.00729 D29 3.13972 -0.00000 0.00000 -0.00000 -0.00000 3.13972 D30 -0.92632 0.00001 0.00000 0.00003 0.00003 -0.92629 D31 1.22552 0.00001 0.00000 0.00003 0.00003 1.22555 D32 -3.00787 0.00001 0.00000 0.00003 0.00003 -3.00784 D33 -2.99244 0.00001 0.00000 0.00003 0.00003 -2.99241 D34 -0.84060 0.00002 0.00000 0.00003 0.00003 -0.84056 D35 1.20919 0.00002 0.00000 0.00003 0.00003 1.20922 D36 1.16774 0.00001 0.00000 0.00003 0.00003 1.16776 D37 -2.96361 0.00001 0.00000 0.00003 0.00003 -2.96358 D38 -0.91382 0.00001 0.00000 0.00003 0.00003 -0.91379 D39 1.29053 0.00000 0.00000 0.00000 0.00000 1.29054 D40 -0.78998 0.00000 0.00000 0.00001 0.00001 -0.78997 D41 -2.90106 0.00001 0.00000 0.00001 0.00001 -2.90105 D42 -2.94516 0.00000 0.00000 0.00000 0.00000 -2.94516 D43 1.25751 0.00000 0.00000 0.00001 0.00001 1.25751 D44 -0.85357 0.00001 0.00000 0.00001 0.00001 -0.85356 D45 -0.83259 0.00000 0.00000 0.00000 0.00000 -0.83259 D46 -2.91310 0.00000 0.00000 0.00001 0.00001 -2.91310 D47 1.25900 0.00001 0.00000 0.00001 0.00001 1.25902 D48 -3.04230 0.00001 0.00000 0.00002 0.00002 -3.04228 D49 0.10044 0.00001 0.00000 0.00003 0.00003 0.10047 D50 1.18295 0.00001 0.00000 0.00002 0.00002 1.18297 D51 -1.95750 0.00001 0.00000 0.00003 0.00003 -1.95747 D52 -0.93593 0.00001 0.00000 0.00002 0.00002 -0.93591 D53 2.20681 0.00001 0.00000 0.00003 0.00003 2.20684 D54 1.10774 -0.00000 0.00000 -0.00001 -0.00001 1.10774 D55 -0.99314 -0.00000 0.00000 -0.00001 -0.00001 -0.99315 D56 -3.08617 -0.00000 0.00000 -0.00001 -0.00001 -3.08618 D57 -1.05995 -0.00000 0.00000 -0.00001 -0.00001 -1.05996 D58 3.12236 -0.00001 0.00000 -0.00001 -0.00001 3.12234 D59 1.02933 -0.00000 0.00000 -0.00001 -0.00001 1.02931 D60 -3.12663 -0.00000 0.00000 -0.00001 -0.00001 -3.12664 D61 1.05567 -0.00001 0.00000 -0.00001 -0.00001 1.05566 D62 -1.03736 -0.00000 0.00000 -0.00001 -0.00001 -1.03737 D63 1.85868 -0.00000 0.00000 -0.00000 -0.00000 1.85868 D64 -1.28549 0.00001 0.00000 0.00002 0.00002 -1.28547 D65 -2.26144 -0.00000 0.00000 -0.00000 -0.00000 -2.26144 D66 0.87758 0.00001 0.00000 0.00002 0.00002 0.87760 D67 -0.17640 -0.00000 0.00000 -0.00000 -0.00000 -0.17640 D68 2.96262 0.00001 0.00000 0.00002 0.00002 2.96264 D69 0.00779 0.00000 0.00000 0.00001 0.00001 0.00780 D70 3.14061 0.00000 0.00000 0.00000 0.00000 3.14062 D71 -3.13490 -0.00000 0.00000 -0.00000 -0.00000 -3.13490 D72 -0.00208 -0.00000 0.00000 -0.00000 -0.00000 -0.00208 D73 3.14033 -0.00000 0.00000 -0.00001 -0.00001 3.14032 D74 0.00770 0.00000 0.00000 0.00000 0.00000 0.00770 D75 -0.00018 0.00000 0.00000 0.00000 0.00000 -0.00018 D76 -3.13281 0.00000 0.00000 0.00001 0.00001 -3.13280 D77 3.13573 0.00000 0.00000 0.00000 0.00000 3.13574 D78 -0.00405 0.00000 0.00000 0.00000 0.00000 -0.00404 D79 0.00279 0.00000 0.00000 0.00000 0.00000 0.00280 D80 -3.13699 0.00000 0.00000 0.00001 0.00001 -3.13698 D81 0.00155 -0.00000 0.00000 -0.00000 -0.00000 0.00155 D82 -3.13986 0.00000 0.00000 0.00001 0.00001 -3.13986 D83 3.13402 -0.00000 0.00000 -0.00001 -0.00001 3.13401 D84 -0.00739 -0.00000 0.00000 -0.00000 -0.00000 -0.00739 D85 0.00531 -0.00000 0.00000 -0.00000 -0.00000 0.00530 D86 -3.12731 0.00000 0.00000 0.00001 0.00001 -3.12730 D87 3.14015 -0.00002 0.00000 -0.00004 -0.00004 3.14011 D88 0.00753 -0.00001 0.00000 -0.00002 -0.00002 0.00750 D89 -2.96530 0.00000 0.00000 0.00000 0.00000 -2.96530 D90 0.17593 0.00001 0.00000 0.00002 0.00002 0.17595 D91 0.18330 0.00002 0.00000 0.00004 0.00004 0.18334 D92 -2.95866 0.00003 0.00000 0.00006 0.00006 -2.95860 D93 3.14090 0.00000 0.00000 0.00000 0.00000 3.14090 D94 -0.00129 -0.00000 0.00000 -0.00000 -0.00000 -0.00129 D95 -0.00251 -0.00000 0.00000 -0.00000 -0.00000 -0.00251 D96 3.13848 -0.00000 0.00000 -0.00000 -0.00000 3.13848 D97 3.14020 -0.00000 0.00000 -0.00000 -0.00000 3.14020 D98 -0.00079 0.00000 0.00000 0.00000 0.00000 -0.00079 D99 -0.00157 -0.00000 0.00000 -0.00001 -0.00001 -0.00158 D100 3.14063 -0.00000 0.00000 -0.00001 -0.00001 3.14062 D101 -3.13405 0.00001 0.00000 0.00002 0.00002 -3.13403 D102 0.02047 0.00001 0.00000 0.00001 0.00001 0.02049 D103 0.00791 -0.00000 0.00000 -0.00000 -0.00000 0.00790 D104 -3.12076 -0.00000 0.00000 -0.00001 -0.00001 -3.12077 D105 3.13582 -0.00001 0.00000 -0.00003 -0.00003 3.13579 D106 -0.00343 -0.00000 0.00000 -0.00001 -0.00001 -0.00344 D107 -0.00613 -0.00000 0.00000 -0.00001 -0.00001 -0.00614 D108 3.13781 0.00001 0.00000 0.00001 0.00001 3.13782 D109 -0.00438 0.00000 0.00000 0.00001 0.00001 -0.00437 D110 -3.13952 0.00000 0.00000 0.00000 0.00000 -3.13952 D111 3.12445 0.00001 0.00000 0.00001 0.00001 3.12446 D112 -0.01070 0.00000 0.00000 0.00001 0.00001 -0.01069 D113 0.00087 0.00001 0.00000 0.00001 0.00001 0.00088 D114 -3.13922 0.00001 0.00000 0.00001 0.00001 -3.13920 D115 3.14009 -0.00000 0.00000 -0.00001 -0.00001 3.14008 D116 -0.00000 -0.00000 0.00000 -0.00001 -0.00001 -0.00001 D117 -0.00099 -0.00000 0.00000 -0.00001 -0.00001 -0.00100 D118 -3.13941 -0.00001 0.00000 -0.00001 -0.00001 -3.13943 D119 3.13419 0.00000 0.00000 0.00000 0.00000 3.13419 D120 -0.00423 -0.00000 0.00000 -0.00000 -0.00000 -0.00424 D121 0.00274 -0.00000 0.00000 -0.00000 -0.00000 0.00273 D122 3.14116 0.00000 0.00000 0.00000 0.00000 3.14116 D123 -3.14035 -0.00000 0.00000 -0.00001 -0.00001 -3.14036 D124 -0.00193 -0.00000 0.00000 -0.00000 -0.00000 -0.00193 Item Value Threshold Converged? Maximum Force 0.023293 0.000002 NO RMS Force 0.001445 0.000001 NO Maximum Displacement 0.044317 0.000006 NO RMS Displacement 0.003135 0.000004 NO Predicted change in Energy=-7.338993D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.755037 -1.548839 2.613992 2 9 0 -3.556903 -0.926297 1.739885 3 9 0 -6.938181 -0.987412 -1.493834 4 8 0 -0.783907 0.308495 -1.220291 5 7 0 -2.204894 2.003357 0.787860 6 7 0 1.568653 -1.037326 0.239849 7 7 0 -1.993613 2.744456 -0.319280 8 7 0 -3.830130 3.466036 0.770349 9 7 0 8.711074 0.778113 -1.742367 10 6 0 -1.507131 -0.179253 -0.116456 11 6 0 -0.867575 -1.538150 0.289145 12 6 0 -1.388974 0.832668 1.048611 13 6 0 -2.976601 -0.397502 -0.489905 14 6 0 -0.780183 -2.487480 -0.908484 15 6 0 0.497807 -1.349545 0.899428 16 6 0 -3.935326 -0.765413 0.452081 17 6 0 -3.420049 -0.236431 -1.803189 18 6 0 2.667767 -0.931285 1.068445 19 6 0 -5.270457 -0.969818 0.151009 20 6 0 -4.751485 -0.432440 -2.158996 21 6 0 -3.308725 2.436409 1.415799 22 6 0 2.413687 -1.170855 2.391441 23 6 0 -5.651936 -0.795851 -1.170811 24 6 0 3.972658 -0.573925 0.480638 25 6 0 -2.992132 3.610287 -0.285121 26 6 0 5.155799 -0.654786 1.226859 27 6 0 4.033672 -0.144785 -0.851284 28 6 0 6.372840 -0.306923 0.662708 29 6 0 5.246559 0.203806 -1.426453 30 6 0 6.419571 0.124589 -0.668303 31 6 0 7.680594 0.484286 -1.259499 32 1 0 -1.520108 -1.972019 1.054150 33 1 0 -0.344532 1.142563 1.133910 34 1 0 -1.720340 0.404198 1.994426 35 1 0 -0.119140 -2.066363 -1.666622 36 1 0 -1.768909 -2.645313 -1.345241 37 1 0 -0.381237 -3.452931 -0.590252 38 1 0 -1.022220 1.245084 -1.335967 39 1 0 -2.693886 0.041363 -2.558056 40 1 0 -5.981161 -1.251189 0.917739 41 1 0 -5.092987 -0.308337 -3.179426 42 1 0 -3.679200 1.980172 2.323294 43 1 0 3.092521 -1.139507 3.230671 44 1 0 -3.112170 4.369563 -1.044373 45 1 0 5.132456 -1.003134 2.253697 46 1 0 3.117132 -0.086863 -1.426391 47 1 0 7.286633 -0.372498 1.242356 48 1 0 5.291231 0.537842 -2.456960 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.443472 0.000000 3 F 8.739282 4.679072 0.000000 4 O 4.529874 4.239912 6.295180 0.000000 5 N 4.971323 3.364097 6.046059 2.987378 0.000000 6 N 2.561282 5.341699 8.681841 3.078600 4.877061 7 N 5.881457 4.489817 6.305170 2.865155 1.348935 8 N 7.040721 4.506355 5.883851 4.817903 2.186579 9 N 9.364351 12.866014 15.750493 9.520912 11.272162 10 C 3.801121 2.864548 5.660971 1.406912 2.463421 11 C 2.835119 3.116327 6.350951 2.386523 3.818299 12 C 3.566340 2.876062 6.369491 2.405988 1.450596 13 C 4.988475 2.363966 4.129162 2.416568 2.827072 14 C 3.955475 4.142622 6.365043 2.813310 5.007494 15 C 1.745169 4.162472 7.820023 2.980787 4.308015 16 C 5.223708 1.351860 3.585109 3.725795 3.282260 17 C 6.218138 3.612204 3.610668 2.754262 3.634114 18 C 2.535472 6.260780 9.941964 4.323126 5.695057 19 C 6.535146 2.337240 2.342460 4.862477 4.317756 20 C 7.372215 4.107578 2.352036 4.143891 4.593712 21 C 5.816531 3.387391 5.775939 4.225126 1.341746 22 C 1.715669 6.011013 10.128497 5.045561 5.829099 23 C 7.479374 3.588639 1.339949 4.991968 4.853252 24 C 3.981801 7.642261 11.095761 5.128034 6.700665 25 C 7.004478 5.000020 6.178278 4.080763 2.086445 26 C 4.700018 8.732014 12.400692 6.495887 7.838255 27 C 4.972821 8.058644 11.022906 4.852906 6.798604 28 C 6.075324 10.007183 13.501741 7.425863 8.884288 29 C 6.290527 9.423575 12.243016 6.034897 7.979080 30 C 6.757275 10.316673 13.429355 7.226936 8.946037 31 C 8.191511 11.716116 14.694536 8.466417 10.208924 32 H 2.790784 2.390042 6.067717 3.303909 4.042704 33 H 3.262413 3.868683 7.410670 2.535938 2.078861 34 H 3.213364 2.282098 6.428873 3.349697 2.061044 35 H 4.399508 4.972147 6.906034 2.506208 5.190132 36 H 4.821627 3.958528 5.430662 3.116220 5.133258 37 H 3.896648 4.679559 7.063198 3.835025 5.915741 38 H 5.154301 4.538764 6.325153 0.973331 2.546436 39 H 6.416688 4.489260 4.494996 2.347125 3.909435 40 H 6.952858 2.580408 2.607901 5.832258 4.986895 41 H 8.324778 5.190477 2.589807 4.773559 5.424423 42 H 5.674582 2.966965 5.830779 4.871778 2.128773 43 H 2.451872 6.817825 11.088691 6.077373 6.626276 44 H 7.960302 5.999667 6.598299 4.684446 3.127164 45 H 4.425992 8.704876 12.639008 6.985149 8.063770 46 H 4.903219 7.434560 10.095784 3.926434 6.131548 47 H 6.776939 10.869061 14.498627 8.465341 9.794914 48 H 7.116589 9.901852 12.361736 6.203970 8.298703 6 7 8 9 10 6 N 0.000000 7 N 5.225346 0.000000 8 N 7.050430 2.254055 0.000000 9 N 7.631460 10.976429 13.069831 0.000000 10 C 3.213050 2.970837 4.412582 10.390951 0.000000 11 C 2.487662 4.469771 5.835252 10.061940 1.555682 12 C 3.591452 2.427271 3.601569 10.478716 1.547684 13 C 4.647715 3.296555 4.152551 11.813233 1.531809 14 C 2.989757 5.403029 6.896739 10.071912 2.546306 15 C 1.295853 4.945024 6.475919 8.886155 2.534045 16 C 5.514777 4.084658 4.244705 12.927858 2.561825 17 C 5.450008 3.622484 4.527640 12.173624 2.550998 18 C 1.380532 6.096336 7.851621 6.880717 4.404466 19 C 6.840020 4.975410 4.704776 14.217009 3.854757 20 C 6.787083 4.591631 4.962667 13.523295 3.842123 21 C 6.102336 2.198843 1.322346 12.537923 3.526362 22 C 2.315439 6.488602 7.944429 7.780997 4.758744 23 C 7.361059 5.161609 5.025013 14.460294 4.321026 24 C 2.460073 6.873711 8.791400 5.405769 5.526335 25 C 6.532737 1.322070 1.355385 12.128883 4.073608 26 C 3.740072 8.065946 9.896287 4.848658 6.813609 27 C 2.839634 6.705140 8.803812 4.850140 5.589424 28 C 4.877757 8.959506 10.878760 3.525482 7.919428 29 C 4.224212 7.752472 9.892137 3.525974 6.890222 30 C 5.070128 8.818570 10.876183 2.613750 7.951696 31 C 6.474502 9.979111 12.062665 1.175323 9.282302 32 H 3.328240 4.935144 5.915166 10.957226 2.141144 33 H 3.035052 2.719796 4.204771 9.508406 2.159224 34 H 3.996749 3.302229 3.914643 11.086831 2.200386 35 H 2.746306 5.336006 7.093498 9.277363 2.809042 36 H 4.029572 5.491147 6.787705 11.032116 2.767652 37 H 3.213454 6.409429 7.849726 10.094514 3.494151 38 H 3.795420 2.055571 4.153740 9.752960 1.936771 39 H 5.211629 3.578996 4.908942 11.457803 2.723686 40 H 7.583202 5.778921 5.186604 15.068377 4.715458 41 H 7.523318 5.206352 5.607265 13.921121 4.717712 42 H 6.402030 3.226225 2.154579 13.095550 3.915785 43 H 3.358218 7.318202 8.671062 7.744450 5.769069 44 H 7.265933 2.101881 2.150591 12.376381 4.912118 45 H 4.093586 8.452544 10.124315 5.652244 7.097924 46 H 2.465264 5.946577 8.106368 5.669234 4.807107 47 H 5.843142 9.913479 11.770283 3.501643 8.900225 48 H 4.859169 7.906185 10.108861 3.501956 7.225643 11 12 13 14 15 11 C 0.000000 12 C 2.543507 0.000000 13 C 2.521108 2.530002 0.000000 14 C 1.530744 3.901824 3.060632 0.000000 15 C 1.507410 2.888642 3.861106 2.489317 0.000000 16 C 3.167770 3.064902 1.393503 3.843381 4.493773 17 C 3.547880 3.660738 1.395459 3.582821 4.888022 18 C 3.670727 4.423694 5.879819 4.268296 2.216356 19 C 4.441560 4.372706 2.449508 4.856787 5.828996 20 C 4.722367 4.816194 2.436657 4.643082 6.144112 21 C 4.798508 2.528291 3.431190 6.003374 5.393494 22 C 3.914235 4.503058 6.160799 4.777427 2.434878 23 C 5.056935 5.074521 2.789217 5.163759 6.512435 24 C 4.939054 5.572090 7.018923 5.308564 3.584907 25 C 5.599100 3.473344 4.013047 6.516445 6.179220 26 C 6.159600 6.714040 8.315612 6.569196 4.720888 27 C 5.221520 5.828387 7.024129 5.353942 4.125382 28 C 7.353848 7.854511 9.420656 7.641283 5.971525 29 C 6.584856 7.109972 8.298136 6.620645 5.511195 30 C 7.535510 8.026365 9.412356 7.662705 6.300646 31 C 8.919627 9.365137 10.721270 8.974372 7.721161 32 H 1.095114 2.807757 2.642836 2.159889 2.117403 33 H 2.858920 1.092780 3.454904 4.187884 2.641045 34 H 2.721747 1.089935 2.897036 4.203877 3.032295 35 H 2.159673 4.170054 3.512099 1.090454 2.734788 36 H 2.170122 4.239249 2.691241 1.092358 3.443190 37 H 2.162464 4.697634 4.010191 1.092028 2.723251 38 H 3.226654 2.447612 2.689520 3.764752 3.746942 39 H 3.733205 3.916248 2.133021 3.574687 4.906701 40 H 5.160061 5.044578 3.426021 5.649219 6.479740 41 H 5.603350 5.735669 3.423531 5.339113 6.998439 42 H 4.941820 2.861244 3.749809 6.229654 5.528272 43 H 4.949127 5.360472 7.157339 5.826446 3.494475 44 H 6.458912 4.456412 4.801117 7.244009 7.036938 45 H 6.336094 6.881239 8.582013 6.867457 4.840870 46 H 4.574624 5.222658 6.173093 4.606544 3.723528 47 H 8.292073 8.761057 10.408426 8.612362 6.867342 48 H 7.055617 7.549906 8.549925 6.957903 6.148535 16 17 18 19 20 16 C 0.000000 17 C 2.373095 0.000000 18 C 6.633872 6.766876 0.000000 19 C 1.383836 2.789401 7.991156 0.000000 20 C 2.755851 1.392028 8.106203 2.427804 0.000000 21 C 3.401918 4.185493 6.868804 4.129222 4.805311 22 C 6.650975 7.245726 1.368308 8.006624 8.520061 23 C 2.362511 2.386247 8.616848 1.386723 1.385420 24 C 7.910354 7.744797 1.475115 9.257460 9.115830 25 C 4.536500 4.157509 7.381901 5.134037 4.790654 26 C 9.124750 9.105019 2.508356 10.486349 10.472236 27 C 8.098696 7.514817 2.483876 9.394258 8.886610 28 C 10.320507 10.098826 3.779156 11.673373 11.477298 29 C 9.422064 8.685956 3.763392 10.699225 10.045015 30 C 10.453289 9.911429 4.266989 11.769697 11.283836 31 C 11.807661 11.137293 5.705401 13.108534 12.498243 32 H 2.766164 3.845312 4.315278 3.985623 4.810032 33 H 4.122992 4.470680 3.657742 5.449127 5.722334 34 H 2.941595 4.209667 4.679363 4.229591 5.209484 35 H 4.554629 3.776678 4.066429 5.571558 4.936675 36 H 3.384931 2.956128 5.333654 4.160155 3.801943 37 H 4.576108 4.588188 4.290268 5.533516 5.539260 38 H 3.965527 2.857056 4.912614 5.016414 4.171197 39 H 3.354547 1.083654 6.545599 3.873014 2.148826 40 H 2.153660 3.872012 8.656154 1.082656 3.413026 41 H 3.838873 2.167469 8.869148 3.400125 1.083191 42 H 3.332458 4.691306 7.094731 3.994166 5.202059 43 H 7.566449 8.280632 2.213367 8.913615 9.543422 44 H 5.411556 4.678223 8.122232 5.881847 5.195090 45 H 9.248081 9.496921 2.735814 10.613341 10.839274 46 H 7.329819 6.549739 2.671926 8.580178 7.910200 47 H 11.256611 11.132246 4.655794 12.618571 12.509560 48 H 9.761678 8.770023 4.633506 10.982886 10.093878 21 22 23 24 25 21 C 0.000000 22 C 6.834488 0.000000 23 C 4.756963 8.825223 0.000000 24 C 7.934429 2.537298 9.767771 0.000000 25 C 2.090777 7.697154 5.222361 8.161024 0.000000 26 C 9.013287 3.023533 11.071398 1.401145 9.320177 27 C 8.106356 3.767285 9.712723 1.400678 7.986427 28 C 10.090873 4.405654 12.173582 2.421841 10.195372 29 C 9.287400 4.948856 10.947231 2.421712 8.987924 30 C 10.214095 5.204547 12.116972 2.792019 10.043758 31 C 11.477505 6.618849 13.394140 4.230446 11.163707 32 H 4.771182 4.231425 4.837957 5.696847 5.926435 33 H 3.246527 3.813274 6.102272 4.691612 3.887556 34 H 2.643418 4.441688 5.188092 5.971474 4.134343 35 H 6.320580 4.866726 5.698409 4.856018 6.510528 36 H 5.984838 5.799218 4.304514 6.371034 6.461630 37 H 6.875955 4.680808 5.931054 5.328404 7.536506 38 H 3.770885 5.615673 5.062309 5.617619 3.252539 39 H 4.680363 7.214866 3.372749 7.352213 4.241745 40 H 4.581305 8.523598 2.162813 9.986403 5.832247 41 H 5.642102 9.387687 2.141174 9.780211 5.305299 42 H 1.081181 6.859802 4.879217 8.274643 3.151693 43 H 7.553601 1.079864 9.795748 2.942313 8.482001 44 H 3.134990 8.546119 5.757421 8.772600 1.080450 45 H 9.153473 2.727418 11.316950 2.161733 9.681848 46 H 7.465693 4.030597 8.801394 2.146140 7.231494 47 H 10.962739 5.069849 13.168492 3.406350 11.128736 48 H 9.620917 5.891256 11.098911 3.406485 9.097851 26 27 28 29 30 26 C 0.000000 27 C 2.416184 0.000000 28 C 1.385808 2.791087 0.000000 29 C 2.790248 1.386878 2.427745 0.000000 30 C 2.407527 2.408020 1.399992 1.398937 0.000000 31 C 3.722103 3.723226 2.455832 2.455823 1.438427 32 H 6.806810 6.149304 8.076162 7.528306 8.390537 33 H 5.787292 4.976639 6.888115 6.220694 7.073707 34 H 6.999421 6.442678 8.232784 7.764036 8.568924 35 H 6.179787 4.647912 7.118091 5.831131 6.967902 36 H 7.650456 6.337711 8.705630 7.572375 8.670744 37 H 6.464539 5.522987 7.555450 6.763361 7.684772 38 H 6.953092 5.265804 7.816031 6.355316 7.555232 39 H 8.742296 6.943180 9.628091 8.022317 9.307695 40 H 11.157200 10.229880 12.392659 11.561745 12.577219 41 H 11.161227 9.420345 12.092443 10.499592 11.791190 42 H 9.284523 8.607077 10.441832 9.843031 10.694766 43 H 2.916733 4.305530 4.248308 5.304072 5.279128 44 H 9.937902 8.454566 10.712099 9.347078 10.441040 45 H 1.084568 3.403674 2.134129 3.874691 3.386223 46 H 3.393882 1.083582 3.874584 2.149174 3.394925 47 H 2.149507 3.875169 1.084117 3.408309 2.156272 48 H 3.874432 2.150728 3.408201 1.084214 2.154814 31 32 33 34 35 31 C 0.000000 32 H 9.799965 0.000000 33 H 8.400261 3.330009 0.000000 34 H 9.948467 2.563322 1.782840 0.000000 35 H 8.216290 3.061733 4.265090 4.697956 0.000000 36 H 9.954639 2.504457 4.745845 4.522749 1.777696 37 H 8.996815 2.488812 4.908426 4.832308 1.774778 38 H 8.736339 4.038602 2.563214 3.505136 3.448270 39 H 10.464810 4.298777 4.512506 4.669532 3.444775 40 H 13.942588 4.520973 6.127671 4.696185 6.458073 41 H 12.941358 5.784157 6.577067 6.217009 5.488022 42 H 12.004957 4.678912 3.638163 2.535543 6.705811 43 H 6.621838 5.167850 4.627914 5.203361 5.929360 44 H 11.472812 6.866886 4.776847 5.186097 7.125066 45 H 4.587806 6.828928 5.987933 7.000616 6.639173 46 H 4.602092 5.586671 4.477695 5.945104 3.801261 47 H 2.673679 8.952797 7.780865 9.071628 8.134913 48 H 2.673170 8.063599 6.709833 8.306312 6.056289 36 37 38 39 40 36 H 0.000000 37 H 1.774229 0.000000 38 H 3.961417 4.799823 0.000000 39 H 3.089455 4.629329 2.395185 0.000000 40 H 4.980736 6.203294 5.991800 4.955604 0.000000 41 H 4.458160 6.228394 4.731026 2.502814 4.297043 42 H 6.205036 6.991703 4.581494 5.343912 4.209074 43 H 6.843970 5.658479 6.593296 8.269602 9.364499 44 H 7.148662 8.297930 3.770317 4.604293 6.608618 45 H 7.954744 6.670110 7.471292 9.246381 11.196374 46 H 5.515944 4.926269 4.349309 5.921573 9.467287 47 H 9.688353 8.464263 8.848805 10.687617 13.300820 48 H 7.823936 7.182462 6.451083 8.001175 11.901934 41 42 43 44 45 41 H 0.000000 42 H 6.125030 0.000000 43 H 10.429896 7.510788 0.000000 44 H 5.510429 4.167960 9.334026 0.000000 45 H 11.600054 9.303238 2.265924 10.378680 0.000000 46 H 8.398109 8.032614 4.774609 7.668760 4.294663 47 H 13.145770 11.267341 4.704495 11.655530 2.461908 48 H 10.443657 10.266439 6.324316 9.343160 4.958841 46 47 48 46 H 0.000000 47 H 4.958683 0.000000 48 H 2.485767 4.300614 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2892166 0.0617042 0.0598221 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3107.2294250037 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : TetraHydroFuran, Eps= 7.425700 Eps(inf)= 1.974025 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-44069.chk" B after Tr= 0.000426 0.000151 -0.000216 Rot= 1.000000 -0.000007 -0.000012 -0.000010 Ang= -0.00 deg. ExpMin= 1.17D-01 ExpMax= 2.19D+04 ExpMxC= 3.30D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 1009 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 1009 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= 41203308. Iteration 1 A*A^-1 deviation from unit magnitude is 4.22D-15 for 241. Iteration 1 A*A^-1 deviation from orthogonality is 3.81D-15 for 1344 232. Iteration 1 A^-1*A deviation from unit magnitude is 5.77D-15 for 241. Iteration 1 A^-1*A deviation from orthogonality is 2.89D-15 for 3675 241. Error on total polarization charges = 0.00946 SCF Done: E(RM062X) = -1794.87932418 A.U. after 10 cycles NFock= 10 Conv=0.84D-08 -V/T= 2.0070 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000035936 0.000014444 0.000004569 2 9 0.000002244 -0.000002900 -0.000000312 3 9 0.000002419 0.000003157 0.000001466 4 8 0.000002841 -0.000002224 0.000003715 5 7 0.000055039 0.000046363 0.000051688 6 7 0.000000760 0.000018275 -0.000010391 7 7 -0.000010486 -0.000008986 -0.000006579 8 7 0.000000389 -0.000004647 0.000005638 9 7 -0.035997007 -0.010259131 0.016869240 10 6 0.000006643 0.000006788 -0.000007580 11 6 0.000000816 0.000010882 -0.000006610 12 6 -0.000022856 -0.000026567 -0.000014977 13 6 -0.000007034 0.000019715 0.000015273 14 6 0.000016372 0.000003183 -0.000005712 15 6 0.000019380 -0.000028300 -0.000009494 16 6 -0.000002441 0.000004811 0.000000954 17 6 0.000001433 -0.000007742 -0.000002828 18 6 0.000021201 -0.000029360 -0.000045942 19 6 0.000001543 -0.000003486 -0.000000015 20 6 -0.000000742 0.000009057 0.000001675 21 6 -0.000036239 -0.000036229 -0.000029514 22 6 -0.000014622 0.000010701 0.000029265 23 6 -0.000001355 -0.000005903 -0.000001227 24 6 -0.000101881 -0.000024824 0.000042319 25 6 0.000000359 -0.000000732 0.000003972 26 6 0.000168349 0.000020570 -0.000007099 27 6 0.000103224 0.000046741 -0.000118149 28 6 -0.000012451 -0.000136167 0.000418729 29 6 -0.000374689 0.000035369 -0.000244073 30 6 0.000900114 0.000255444 -0.000416016 31 6 0.035223040 0.010045957 -0.016508108 32 1 -0.000016024 -0.000003388 -0.000017085 33 1 -0.000000345 0.000004378 -0.000000456 34 1 0.000007689 -0.000004703 0.000002940 35 1 -0.000005129 0.000004827 -0.000004946 36 1 -0.000000488 -0.000004185 0.000004464 37 1 0.000004997 0.000002269 -0.000005189 38 1 -0.000007883 0.000001057 -0.000003446 39 1 0.000000502 -0.000003018 -0.000000395 40 1 -0.000000435 0.000002056 0.000000437 41 1 0.000000319 -0.000000561 0.000000172 42 1 0.000015093 0.000014098 0.000017827 43 1 0.000002433 -0.000006716 0.000002891 44 1 -0.000000091 0.000001145 0.000005905 45 1 0.000018755 0.000008627 -0.000011006 46 1 0.000012531 0.000010083 -0.000009621 47 1 -0.000009088 -0.000004147 -0.000007956 48 1 -0.000003134 0.000003918 0.000011587 ------------------------------------------------------------------- Cartesian Forces: Max 0.035997007 RMS 0.004788038 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.041056731 RMS 0.002547069 Search for a local minimum. Step number 107 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 8 9 10 11 12 13 14 15 16 17 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 63 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 -1 ITU= 0 0 0 -1 0 0 -1 0 -1 -1 0 0 -1 0 -1 0 0 -1 -1 0 ITU= -1 0 0 -1 -1 0 0 -1 0 -1 -1 0 0 -1 0 0 -1 -1 -1 0 ITU= -1 0 0 -1 -1 0 -1 -1 0 0 0 0 0 -1 0 0 0 0 0 -1 Use linear search instead of GDIIS. Skip linear search -- no minimum in search direction. Steepest descent instead of Quadratic search. Steepest descent step scaled to max of 0.05000. Iteration 1 RMS(Cart)= 0.00314067 RMS(Int)= 0.00000017 Iteration 2 RMS(Cart)= 0.00000032 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29789 0.00002 0.00000 0.00002 0.00002 3.29792 R2 3.24214 -0.00004 0.00000 -0.00005 -0.00005 3.24210 R3 2.55464 0.00000 0.00000 0.00000 0.00000 2.55465 R4 2.53214 -0.00000 0.00000 -0.00000 -0.00000 2.53213 R5 2.65868 -0.00000 0.00000 -0.00000 -0.00000 2.65868 R6 1.83933 0.00000 0.00000 0.00000 0.00000 1.83933 R7 2.54912 0.00000 0.00000 0.00000 0.00000 2.54912 R8 2.74123 -0.00000 0.00000 -0.00000 -0.00000 2.74122 R9 2.53553 0.00000 0.00000 0.00000 0.00000 2.53553 R10 2.44881 -0.00002 0.00000 -0.00003 -0.00003 2.44878 R11 2.60883 -0.00002 0.00000 -0.00002 -0.00002 2.60880 R12 2.49835 -0.00000 0.00000 -0.00000 -0.00000 2.49835 R13 2.49887 -0.00000 0.00000 -0.00000 -0.00000 2.49887 R14 2.56131 0.00000 0.00000 0.00000 0.00000 2.56131 R15 2.22104 -0.04106 0.00000 -0.05000 -0.05000 2.17104 R16 2.93981 0.00000 0.00000 0.00000 0.00000 2.93981 R17 2.92470 0.00000 0.00000 0.00000 0.00000 2.92470 R18 2.89470 -0.00000 0.00000 -0.00000 -0.00000 2.89470 R19 2.89269 0.00000 0.00000 0.00000 0.00000 2.89269 R20 2.84859 -0.00000 0.00000 -0.00001 -0.00001 2.84859 R21 2.06947 -0.00000 0.00000 -0.00000 -0.00000 2.06946 R22 2.06506 0.00000 0.00000 0.00000 0.00000 2.06506 R23 2.05968 0.00000 0.00000 0.00000 0.00000 2.05968 R24 2.63334 -0.00000 0.00000 -0.00000 -0.00000 2.63334 R25 2.63703 0.00000 0.00000 0.00000 0.00000 2.63703 R26 2.06066 0.00000 0.00000 0.00000 0.00000 2.06066 R27 2.06426 -0.00000 0.00000 -0.00000 -0.00000 2.06426 R28 2.06363 -0.00000 0.00000 -0.00000 -0.00000 2.06363 R29 2.61507 -0.00000 0.00000 -0.00000 -0.00000 2.61507 R30 2.63055 -0.00000 0.00000 -0.00000 -0.00000 2.63055 R31 2.04781 -0.00000 0.00000 -0.00000 -0.00000 2.04781 R32 2.58573 0.00001 0.00000 0.00002 0.00002 2.58574 R33 2.78756 -0.00008 0.00000 -0.00010 -0.00010 2.78747 R34 2.62053 0.00000 0.00000 0.00000 0.00000 2.62053 R35 2.04592 -0.00000 0.00000 -0.00000 -0.00000 2.04592 R36 2.61806 0.00000 0.00000 0.00000 0.00000 2.61807 R37 2.04693 -0.00000 0.00000 -0.00000 -0.00000 2.04693 R38 2.04314 0.00000 0.00000 0.00000 0.00000 2.04314 R39 2.04065 0.00000 0.00000 0.00001 0.00001 2.04065 R40 2.64778 0.00013 0.00000 0.00015 0.00015 2.64793 R41 2.64690 0.00012 0.00000 0.00015 0.00015 2.64704 R42 2.04175 -0.00000 0.00000 -0.00000 -0.00000 2.04175 R43 2.61880 -0.00016 0.00000 -0.00019 -0.00019 2.61861 R44 2.04954 -0.00001 0.00000 -0.00002 -0.00002 2.04952 R45 2.62082 -0.00015 0.00000 -0.00019 -0.00019 2.62063 R46 2.04767 -0.00001 0.00000 -0.00001 -0.00001 2.04767 R47 2.64560 0.00030 0.00000 0.00037 0.00037 2.64597 R48 2.04868 -0.00001 0.00000 -0.00001 -0.00001 2.04867 R49 2.64361 0.00031 0.00000 0.00038 0.00038 2.64399 R50 2.04887 -0.00001 0.00000 -0.00001 -0.00001 2.04885 R51 2.71823 -0.00088 0.00000 -0.00107 -0.00107 2.71716 A1 1.56069 0.00000 0.00000 0.00001 0.00001 1.56070 A2 1.87651 -0.00000 0.00000 -0.00000 -0.00000 1.87651 A3 2.09765 -0.00000 0.00000 -0.00000 -0.00000 2.09765 A4 1.91309 0.00000 0.00000 0.00000 0.00000 1.91309 A5 2.26410 -0.00000 0.00000 -0.00000 -0.00000 2.26410 A6 1.95080 -0.00002 0.00000 -0.00003 -0.00003 1.95077 A7 1.79292 -0.00000 0.00000 -0.00000 -0.00000 1.79292 A8 1.79177 0.00000 0.00000 0.00000 0.00000 1.79178 A9 1.87135 -0.00000 0.00000 -0.00000 -0.00000 1.87135 A10 1.90149 -0.00000 0.00000 -0.00000 -0.00000 1.90149 A11 1.92970 0.00000 0.00000 0.00000 0.00000 1.92970 A12 1.92141 0.00000 0.00000 0.00000 0.00000 1.92141 A13 1.91080 -0.00000 0.00000 -0.00000 -0.00000 1.91079 A14 1.92828 0.00000 0.00000 0.00000 0.00000 1.92828 A15 1.94036 0.00000 0.00000 0.00000 0.00000 1.94037 A16 1.94834 -0.00000 0.00000 -0.00000 -0.00000 1.94834 A17 1.85797 0.00000 0.00000 0.00000 0.00000 1.85797 A18 1.92052 -0.00000 0.00000 -0.00000 -0.00000 1.92051 A19 1.91225 -0.00000 0.00000 -0.00000 -0.00000 1.91225 A20 1.88228 0.00000 0.00000 0.00000 0.00000 1.88228 A21 1.92774 -0.00000 0.00000 -0.00000 -0.00000 1.92773 A22 1.89944 -0.00000 0.00000 -0.00000 -0.00000 1.89944 A23 1.87784 0.00000 0.00000 0.00000 0.00000 1.87784 A24 1.89351 -0.00000 0.00000 -0.00000 -0.00000 1.89351 A25 1.95304 0.00000 0.00000 0.00001 0.00001 1.95304 A26 1.91168 -0.00000 0.00000 -0.00000 -0.00000 1.91168 A27 2.13272 -0.00000 0.00000 -0.00000 -0.00000 2.13271 A28 2.11512 0.00000 0.00000 0.00000 0.00000 2.11512 A29 2.03535 0.00000 0.00000 0.00000 0.00000 2.03535 A30 1.91671 0.00000 0.00000 0.00000 0.00000 1.91671 A31 1.92917 -0.00000 0.00000 -0.00000 -0.00000 1.92917 A32 1.91894 0.00000 0.00000 0.00000 0.00000 1.91894 A33 1.90341 0.00000 0.00000 0.00000 0.00000 1.90341 A34 1.89923 0.00000 0.00000 0.00000 0.00000 1.89923 A35 1.89594 -0.00000 0.00000 -0.00000 -0.00000 1.89594 A36 1.98863 0.00001 0.00000 0.00001 0.00001 1.98863 A37 2.11411 0.00000 0.00000 0.00000 0.00000 2.11411 A38 2.18045 -0.00001 0.00000 -0.00001 -0.00001 2.18044 A39 2.07463 -0.00000 0.00000 -0.00000 -0.00000 2.07463 A40 2.04851 0.00000 0.00000 0.00000 0.00000 2.04851 A41 2.16001 -0.00000 0.00000 -0.00000 -0.00000 2.16001 A42 2.12733 -0.00000 0.00000 -0.00000 -0.00000 2.12733 A43 2.06260 0.00000 0.00000 0.00000 0.00000 2.06260 A44 2.09322 0.00000 0.00000 0.00000 0.00000 2.09322 A45 2.00318 0.00003 0.00000 0.00004 0.00004 2.00322 A46 2.07569 -0.00002 0.00000 -0.00002 -0.00002 2.07567 A47 2.20429 -0.00001 0.00000 -0.00001 -0.00001 2.20428 A48 2.04234 -0.00000 0.00000 -0.00000 -0.00000 2.04234 A49 2.11490 0.00000 0.00000 0.00000 0.00000 2.11490 A50 2.12594 0.00000 0.00000 0.00000 0.00000 2.12594 A51 2.06721 -0.00000 0.00000 -0.00000 -0.00000 2.06721 A52 2.12494 -0.00000 0.00000 -0.00000 -0.00000 2.12494 A53 2.09104 0.00000 0.00000 0.00000 0.00000 2.09104 A54 1.92544 -0.00000 0.00000 -0.00000 -0.00000 1.92544 A55 2.13948 0.00000 0.00000 0.00000 0.00000 2.13948 A56 2.21825 0.00000 0.00000 0.00000 0.00000 2.21825 A57 1.92145 -0.00002 0.00000 -0.00002 -0.00002 1.92143 A58 2.10985 0.00001 0.00000 0.00001 0.00001 2.10986 A59 2.25185 0.00001 0.00000 0.00002 0.00002 2.25187 A60 2.06681 -0.00000 0.00000 -0.00000 -0.00000 2.06681 A61 2.08225 -0.00000 0.00000 -0.00000 -0.00000 2.08225 A62 2.13412 0.00000 0.00000 0.00000 0.00000 2.13412 A63 2.11854 -0.00004 0.00000 -0.00004 -0.00004 2.11850 A64 2.08481 -0.00006 0.00000 -0.00007 -0.00007 2.08475 A65 2.07983 0.00009 0.00000 0.00011 0.00011 2.07994 A66 2.00136 0.00000 0.00000 0.00000 0.00000 2.00136 A67 2.12467 -0.00000 0.00000 -0.00000 -0.00000 2.12467 A68 2.15715 0.00000 0.00000 0.00000 0.00000 2.15715 A69 2.10631 0.00001 0.00000 0.00001 0.00001 2.10632 A70 2.09971 0.00001 0.00000 0.00002 0.00002 2.09972 A71 2.07710 -0.00002 0.00000 -0.00003 -0.00003 2.07707 A72 2.10536 0.00001 0.00000 0.00001 0.00001 2.10538 A73 2.07627 0.00001 0.00000 0.00001 0.00001 2.07629 A74 2.10155 -0.00002 0.00000 -0.00003 -0.00003 2.10152 A75 2.08716 -0.00009 0.00000 -0.00011 -0.00011 2.08704 A76 2.10296 0.00004 0.00000 0.00005 0.00005 2.10301 A77 2.09305 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0.00001 0.02049 D103 0.00790 -0.00000 0.00000 -0.00000 -0.00000 0.00790 D104 -3.12077 -0.00000 0.00000 -0.00000 -0.00000 -3.12077 D105 3.13579 -0.00001 0.00000 -0.00002 -0.00002 3.13577 D106 -0.00344 -0.00000 0.00000 -0.00000 -0.00000 -0.00344 D107 -0.00614 -0.00000 0.00000 -0.00000 -0.00000 -0.00614 D108 3.13782 0.00000 0.00000 0.00001 0.00001 3.13782 D109 -0.00437 0.00000 0.00000 0.00001 0.00001 -0.00436 D110 -3.13952 0.00000 0.00000 0.00000 0.00000 -3.13952 D111 3.12446 0.00001 0.00000 0.00001 0.00001 3.12447 D112 -0.01069 0.00000 0.00000 0.00000 0.00000 -0.01068 D113 0.00088 0.00001 0.00000 0.00001 0.00001 0.00089 D114 -3.13920 0.00001 0.00000 0.00001 0.00001 -3.13920 D115 3.14008 -0.00000 0.00000 -0.00000 -0.00000 3.14007 D116 -0.00001 -0.00000 0.00000 -0.00000 -0.00000 -0.00001 D117 -0.00100 -0.00000 0.00000 -0.00000 -0.00000 -0.00100 D118 -3.13943 -0.00001 0.00000 -0.00001 -0.00001 -3.13943 D119 3.13419 0.00000 0.00000 0.00000 0.00000 3.13419 D120 -0.00424 -0.00000 0.00000 -0.00000 -0.00000 -0.00424 D121 0.00273 -0.00000 0.00000 -0.00000 -0.00000 0.00273 D122 3.14116 0.00000 0.00000 0.00000 0.00000 3.14116 D123 -3.14036 -0.00000 0.00000 -0.00000 -0.00000 -3.14036 D124 -0.00193 0.00000 0.00000 0.00000 0.00000 -0.00193 Item Value Threshold Converged? Maximum Force 0.041057 0.000002 NO RMS Force 0.002547 0.000001 NO Maximum Displacement 0.044477 0.000006 NO RMS Displacement 0.003141 0.000004 NO Predicted change in Energy=-1.973423D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.755813 -1.548712 2.613681 2 9 0 -3.556173 -0.926261 1.739885 3 9 0 -6.937702 -0.987534 -1.493568 4 8 0 -0.783452 0.308587 -1.220510 5 7 0 -2.204338 2.003407 0.787742 6 7 0 1.569234 -1.037139 0.239478 7 7 0 -1.993176 2.744493 -0.319429 8 7 0 -3.829630 3.466022 0.770341 9 7 0 8.687538 0.772036 -1.732042 10 6 0 -1.506578 -0.179181 -0.116622 11 6 0 -0.866950 -1.538060 0.288927 12 6 0 -1.388362 0.832747 1.048434 13 6 0 -2.976068 -0.397479 -0.489957 14 6 0 -0.779599 -2.487378 -0.908713 15 6 0 0.498463 -1.349412 0.899123 16 6 0 -3.934706 -0.765409 0.452109 17 6 0 -3.419622 -0.236442 -1.803210 18 6 0 2.668372 -0.931067 1.068018 19 6 0 -5.269854 -0.969861 0.151145 20 6 0 -4.751079 -0.432500 -2.158910 21 6 0 -3.308135 2.436425 1.415764 22 6 0 2.414411 -1.170663 2.391041 23 6 0 -5.651441 -0.795927 -1.170649 24 6 0 3.973156 -0.573630 0.480147 25 6 0 -2.991724 3.610286 -0.285202 26 6 0 5.156391 -0.654464 1.226374 27 6 0 4.033960 -0.144431 -0.851846 28 6 0 6.373319 -0.306548 0.662257 29 6 0 5.246645 0.204261 -1.427143 30 6 0 6.419859 0.125066 -0.668933 31 6 0 7.680311 0.484732 -1.259982 32 1 0 -1.519418 -1.971958 1.053970 33 1 0 -0.343923 1.142676 1.133647 34 1 0 -1.719636 0.404271 1.994280 35 1 0 -0.118623 -2.066231 -1.666893 36 1 0 -1.768347 -2.645247 -1.345403 37 1 0 -0.380594 -3.452816 -0.590515 38 1 0 -1.021807 1.245169 -1.336172 39 1 0 -2.693525 0.041360 -2.558137 40 1 0 -5.980488 -1.251242 0.917934 41 1 0 -5.092663 -0.308427 -3.179315 42 1 0 -3.678513 1.980197 2.323303 43 1 0 3.093301 -1.139290 3.230228 44 1 0 -3.111854 4.369545 -1.044456 45 1 0 5.133114 -1.002843 2.253194 46 1 0 3.117348 -0.086563 -1.426838 47 1 0 7.287150 -0.372083 1.241836 48 1 0 5.291194 0.538335 -2.457635 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.443443 0.000000 3 F 8.739256 4.679071 0.000000 4 O 4.529891 4.239902 6.295180 0.000000 5 N 4.971327 3.364073 6.046060 2.987375 0.000000 6 N 2.561288 5.341658 8.681813 3.078583 4.877023 7 N 5.881469 4.489784 6.305154 2.865138 1.348935 8 N 7.040720 4.506322 5.883839 4.817892 2.186577 9 N 9.337207 12.839274 15.725809 9.496109 11.247157 10 C 3.801129 2.864539 5.660965 1.406911 2.463418 11 C 2.835128 3.116328 6.350937 2.386520 3.818299 12 C 3.566346 2.876042 6.369488 2.405986 1.450593 13 C 4.988471 2.363964 4.129158 2.416569 2.827072 14 C 3.955483 4.142647 6.365047 2.813300 5.007494 15 C 1.745182 4.162452 7.820004 2.980790 4.308007 16 C 5.223689 1.351860 3.585106 3.725792 3.282250 17 C 6.218137 3.612204 3.610666 2.754267 3.634126 18 C 2.535437 6.260702 9.941910 4.323100 5.694997 19 C 6.535121 2.337241 2.342459 4.862475 4.317750 20 C 7.372205 4.107578 2.352034 4.143895 4.593723 21 C 5.816528 3.387364 5.775939 4.225123 1.341747 22 C 1.715645 6.010958 10.128462 5.045573 5.829076 23 C 7.479354 3.588640 1.339947 4.991969 4.853255 24 C 3.981714 7.642126 11.095661 5.127949 6.700535 25 C 7.004485 4.999984 6.178256 4.080745 2.086444 26 C 4.699935 8.731915 12.400650 6.495879 7.838176 27 C 4.972739 8.058440 11.022704 4.852690 6.798369 28 C 6.075147 10.007005 13.501652 7.425805 8.884134 29 C 6.290369 9.423256 12.242676 6.034538 7.978708 30 C 6.757108 10.316439 13.429160 7.226728 8.945772 31 C 8.190778 11.715319 14.693824 8.465688 10.208126 32 H 2.790791 2.390048 6.067688 3.303906 4.042711 33 H 3.262436 3.868666 7.410667 2.535931 2.078858 34 H 3.213354 2.282083 6.428874 3.349697 2.061044 35 H 4.399520 4.972164 6.906046 2.506196 5.190125 36 H 4.821631 3.958565 5.430671 3.116208 5.133262 37 H 3.896653 4.679589 7.063200 3.835016 5.915742 38 H 5.154322 4.538749 6.325152 0.973333 2.546432 39 H 6.416694 4.489259 4.494994 2.347134 3.909455 40 H 6.952827 2.580411 2.607900 5.832255 4.986883 41 H 8.324769 5.190477 2.589807 4.773566 5.424440 42 H 5.674571 2.966958 5.830802 4.871783 2.128774 43 H 2.451858 6.817772 11.088657 6.077387 6.626255 44 H 7.960313 5.999628 6.598267 4.684424 3.127163 45 H 4.425911 8.704773 12.638950 6.985143 8.063702 46 H 4.903114 7.434320 10.095555 3.926188 6.131287 47 H 6.776782 10.868893 14.498539 8.465287 9.794769 48 H 7.116438 9.901521 12.361375 6.203594 8.298307 6 7 8 9 10 6 N 0.000000 7 N 5.225312 0.000000 8 N 7.050390 2.254055 0.000000 9 N 7.604621 10.952794 13.046032 0.000000 10 C 3.213024 2.970821 4.412570 10.365057 0.000000 11 C 2.487641 4.469758 5.835243 10.035392 1.555682 12 C 3.591414 2.427266 3.601564 10.452678 1.547685 13 C 4.647689 3.296535 4.152536 11.787716 1.531807 14 C 2.989741 5.403008 6.896730 10.046309 2.546308 15 C 1.295838 4.945016 6.475907 8.859149 2.534042 16 C 5.514745 4.084632 4.244681 12.901756 2.561820 17 C 5.449988 3.622475 4.527639 12.149296 2.550998 18 C 1.380520 6.096292 7.851562 6.853558 4.404420 19 C 6.839989 4.975387 4.704753 14.191172 3.854752 20 C 6.787061 4.591623 4.962666 13.499242 3.842121 21 C 6.102297 2.198845 1.322345 12.512995 3.526359 22 C 2.315464 6.488599 7.944404 7.754096 4.758736 23 C 7.361031 5.161593 5.025001 14.435372 4.321022 24 C 2.460001 6.873601 8.791273 5.378661 5.526230 25 C 6.532702 1.322069 1.355386 12.105955 4.073590 26 C 3.740067 8.065899 9.896209 4.822460 6.813567 27 C 2.839506 6.704902 8.803573 4.823944 5.589215 28 C 4.877678 8.959397 10.878609 3.500231 7.919322 29 C 4.223986 7.752085 9.891754 3.500725 6.889885 30 C 5.069960 8.818316 10.875914 2.586724 7.951479 31 C 6.473774 9.978353 12.061884 1.148864 9.281541 32 H 3.328221 4.935137 5.915162 10.930385 2.141144 33 H 3.035013 2.719794 4.204768 9.482448 2.159223 34 H 3.996706 3.302228 3.914642 11.060288 2.200390 35 H 2.746296 5.335979 7.093483 9.252485 2.809043 36 H 4.029554 5.491126 6.787699 11.006945 2.767654 37 H 3.213442 6.409411 7.849720 10.068936 3.494153 38 H 3.795405 2.055552 4.153728 9.728923 1.936770 39 H 5.211615 3.578998 4.908952 11.434374 2.723688 40 H 7.583169 5.778895 5.186575 15.042175 4.715452 41 H 7.523300 5.206351 5.607272 13.898055 4.717712 42 H 6.401991 3.226228 2.154578 13.069992 3.915794 43 H 3.358244 7.318203 8.671039 7.718340 5.769065 44 H 7.265900 2.101880 2.150592 12.354776 4.912097 45 H 4.093589 8.452510 10.124247 5.627275 7.097884 46 H 2.465130 5.946317 8.106106 5.644232 4.806864 47 H 5.843080 9.913377 11.770138 3.480524 8.900128 48 H 4.858963 7.905764 10.108442 3.480841 7.225295 11 12 13 14 15 11 C 0.000000 12 C 2.543510 0.000000 13 C 2.521104 2.530003 0.000000 14 C 1.530745 3.901826 3.060640 0.000000 15 C 1.507407 2.888636 3.861099 2.489313 0.000000 16 C 3.167767 3.064894 1.393502 3.843400 4.493759 17 C 3.547870 3.660745 1.395459 3.582814 4.888014 18 C 3.670684 4.423631 5.879771 4.268263 2.216313 19 C 4.441553 4.372700 2.449507 4.856804 5.828979 20 C 4.722354 4.816199 2.436656 4.643077 6.144100 21 C 4.798508 2.528289 3.431189 6.003377 5.393484 22 C 3.914229 4.503035 6.160781 4.777427 2.434878 23 C 5.056924 5.074520 2.789215 5.163764 6.512420 24 C 4.938959 5.571959 7.018821 5.308488 3.584812 25 C 5.599085 3.473339 4.013023 6.516424 6.179210 26 C 6.159560 6.713959 8.315572 6.569182 4.720842 27 C 5.221348 5.828166 7.023923 5.353782 4.125241 28 C 7.353740 7.854350 9.420558 7.641217 5.971400 29 C 6.584574 7.109627 8.297796 6.620370 5.510957 30 C 7.535321 8.026112 9.412148 7.662542 6.300462 31 C 8.918883 9.364333 10.720525 8.973679 7.720413 32 H 1.095114 2.807771 2.642825 2.159888 2.117400 33 H 2.858925 1.092781 3.454903 4.187881 2.641045 34 H 2.721755 1.089935 2.897043 4.203888 3.032282 35 H 2.159674 4.170050 3.512109 1.090454 2.734787 36 H 2.170119 4.239256 2.691252 1.092357 3.443183 37 H 2.162465 4.697638 4.010198 1.092028 2.723246 38 H 3.226653 2.447611 2.689518 3.764744 3.746947 39 H 3.733191 3.916261 2.133021 3.574665 4.906697 40 H 5.160057 5.044568 3.426019 5.649241 6.479722 41 H 5.603335 5.735677 3.423529 5.339100 6.998428 42 H 4.941832 2.861245 3.749827 6.229676 5.528265 43 H 4.949127 5.360453 7.157325 5.826451 3.494480 44 H 6.458893 4.456406 4.801086 7.243980 7.036928 45 H 6.336053 6.881169 8.581968 6.867436 4.840828 46 H 4.574420 5.222406 6.172855 4.606361 3.723365 47 H 8.291977 8.760909 10.408334 8.612304 6.867234 48 H 7.055335 7.549547 8.549569 6.957630 6.148307 16 17 18 19 20 16 C 0.000000 17 C 2.373096 0.000000 18 C 6.633810 6.766840 0.000000 19 C 1.383835 2.789402 7.991094 0.000000 20 C 2.755851 1.392027 8.106163 2.427805 0.000000 21 C 3.401906 4.185504 6.868739 4.129211 4.805321 22 C 6.650938 7.245719 1.368317 8.006583 8.520045 23 C 2.362510 2.386247 8.616796 1.386723 1.385421 24 C 7.910238 7.744713 1.475065 9.257347 9.115745 25 C 4.536469 4.157495 7.381855 5.134006 4.790640 26 C 9.124684 9.105005 2.508351 10.486285 10.472219 27 C 8.098491 7.514615 2.483849 9.394055 8.886411 28 C 10.320374 10.098769 3.779061 11.673247 11.477241 29 C 9.421734 8.685610 3.763282 10.698892 10.044671 30 C 10.453071 9.911238 4.266857 11.769484 11.283650 31 C 11.806894 11.136593 5.704701 13.107780 12.497554 32 H 2.766155 3.845291 4.315233 3.985606 4.810005 33 H 4.122985 4.470684 3.657682 5.449121 5.722336 34 H 2.941595 4.209679 4.679284 4.229590 5.209493 35 H 4.554646 3.776678 4.066409 5.571577 4.936679 36 H 3.384960 2.956118 5.333619 4.160183 3.801937 37 H 4.576127 4.588178 4.290238 5.533533 5.539251 38 H 3.965521 2.857063 4.912592 5.016410 4.171203 39 H 3.354548 1.083654 6.545575 3.873015 2.148826 40 H 2.153660 3.872013 8.656086 1.082656 3.413027 41 H 3.838873 2.167468 8.869115 3.400126 1.083191 42 H 3.332469 4.691335 7.094656 3.994181 5.202090 43 H 7.566414 8.280628 2.213385 8.913575 9.543409 44 H 5.411520 4.678200 8.122195 5.881810 5.195066 45 H 9.248008 9.496898 2.735827 10.613267 10.839244 46 H 7.329580 6.549511 2.671905 8.579942 7.909977 47 H 11.256484 11.132190 4.655727 12.618450 12.509503 48 H 9.761332 8.769656 4.633419 10.982537 10.093513 21 22 23 24 25 21 C 0.000000 22 C 6.834456 0.000000 23 C 4.756964 8.825192 0.000000 24 C 7.934294 2.537252 9.767672 0.000000 25 C 2.090778 7.697145 5.222339 8.160911 0.000000 26 C 9.013195 3.023469 11.071358 1.401226 9.320125 27 C 8.106124 3.767281 9.712521 1.400755 7.986189 28 C 10.090701 4.405490 12.173491 2.421834 10.195259 29 C 9.287031 4.948787 10.946892 2.421703 8.987534 30 C 10.213825 5.204418 12.116774 2.791937 10.043500 31 C 11.476702 6.618157 13.393419 4.229797 11.162958 32 H 4.771189 4.231412 4.837932 5.696751 5.926425 33 H 3.246526 3.813264 6.102270 4.691476 3.887555 34 H 2.643419 4.441641 5.188096 5.971329 4.134342 35 H 6.320576 4.866737 5.698421 4.855955 6.510501 36 H 5.984846 5.799214 4.304525 6.370957 6.461607 37 H 6.875960 4.680807 5.931057 5.328337 7.536487 38 H 3.770881 5.615688 5.062309 5.617536 3.252520 39 H 4.680382 7.214871 3.372749 7.352144 4.241744 40 H 4.581288 8.523548 2.162814 9.986283 5.832213 41 H 5.642119 9.387677 2.141175 9.780137 5.305295 42 H 1.081181 6.859754 4.879242 8.274497 3.151694 43 H 7.553570 1.079867 9.795720 2.942288 8.481996 44 H 3.134990 8.546119 5.757389 8.772501 1.080450 45 H 9.153390 2.727364 11.316896 2.161809 9.681808 46 H 7.465433 4.030582 8.801164 2.146214 7.231237 47 H 10.962575 5.069713 13.168404 3.406369 11.128628 48 H 9.620522 5.891198 11.098551 3.406501 9.097422 26 27 28 29 30 26 C 0.000000 27 C 2.416399 0.000000 28 C 1.385708 2.791307 0.000000 29 C 2.790466 1.386779 2.428150 0.000000 30 C 2.407531 2.408028 1.400187 1.399137 0.000000 31 C 3.721546 3.722674 2.455474 2.455471 1.437859 32 H 6.806758 6.149147 8.076035 7.528045 8.390353 33 H 5.787207 4.976413 6.887946 6.220347 7.073441 34 H 6.999310 6.442466 8.232586 7.763711 8.568665 35 H 6.179794 4.647748 7.118057 5.830842 6.967743 36 H 7.650442 6.337543 8.705570 7.572086 8.670580 37 H 6.464524 5.522861 7.555381 6.763134 7.684630 38 H 6.953084 5.265581 7.815973 6.354940 7.555013 39 H 8.742304 6.942982 9.628065 8.021969 9.307516 40 H 11.157122 10.229679 12.392513 11.561419 12.577002 41 H 11.161226 9.420152 12.092412 10.499250 11.791018 42 H 9.284408 8.606849 10.441629 9.842675 10.694489 43 H 2.916647 4.305568 4.248112 5.304067 5.279019 44 H 9.937868 8.454332 10.712013 9.346686 10.440793 45 H 1.084560 3.403863 2.134014 3.874902 3.386254 46 H 3.394075 1.083578 3.874798 2.149066 3.394964 47 H 2.149445 3.875381 1.084110 3.408707 2.156477 48 H 3.874643 2.150666 3.408599 1.084207 2.155024 31 32 33 34 35 31 C 0.000000 32 H 9.799221 0.000000 33 H 8.399446 3.330028 0.000000 34 H 9.947648 2.563345 1.782840 0.000000 35 H 8.215617 3.061733 4.265076 4.697958 0.000000 36 H 9.953955 2.504451 4.745844 4.522767 1.777697 37 H 8.996147 2.488814 4.908425 4.832321 1.774778 38 H 8.735613 4.038601 2.563208 3.505137 3.448259 39 H 10.464142 4.298755 4.512515 4.669547 3.444761 40 H 13.941821 4.520960 6.127663 4.696181 6.458096 41 H 12.940704 5.784126 6.577072 6.217021 5.488021 42 H 12.004134 4.678934 3.638161 2.535547 6.705823 43 H 6.621186 5.167845 4.627908 5.203317 5.929374 44 H 11.472099 6.866870 4.776846 5.186096 7.125032 45 H 4.587319 6.828873 5.987869 7.000513 6.639173 46 H 4.601614 5.586477 4.477444 5.944861 3.801082 47 H 2.673537 8.952684 7.780712 9.071444 8.134883 48 H 2.673037 8.063335 6.709476 8.305977 6.056002 36 37 38 39 40 36 H 0.000000 37 H 1.774228 0.000000 38 H 3.961407 4.799815 0.000000 39 H 3.089423 4.629304 2.395203 0.000000 40 H 4.980771 6.203319 5.991793 4.955605 0.000000 41 H 4.458143 6.228376 4.731037 2.502814 4.297044 42 H 6.205068 6.991726 4.581497 5.343945 4.209080 43 H 6.843971 5.658483 6.593313 8.269611 9.364448 44 H 7.148629 8.297903 3.770295 4.604283 6.608578 45 H 7.954720 6.670084 7.471289 9.246380 11.196284 46 H 5.515752 4.926124 4.349061 5.921355 9.467052 47 H 9.688298 8.464203 8.848752 10.687591 13.300679 48 H 7.823642 7.182242 6.450680 8.000801 11.901591 41 42 43 44 45 41 H 0.000000 42 H 6.125066 0.000000 43 H 10.429890 7.510738 0.000000 44 H 5.510414 4.167960 9.334031 0.000000 45 H 11.600039 9.303129 2.265844 10.378658 0.000000 46 H 8.397898 8.032359 4.774629 7.668512 4.294825 47 H 13.145738 11.267145 4.704326 11.655448 2.461823 48 H 10.443291 10.266060 6.324314 9.342722 4.959045 46 47 48 46 H 0.000000 47 H 4.958891 0.000000 48 H 2.485688 4.301022 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2893625 0.0617520 0.0598699 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3108.1087813412 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : TetraHydroFuran, Eps= 7.425700 Eps(inf)= 1.974025 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-44069.chk" B after Tr= -0.000429 -0.000138 0.000227 Rot= 1.000000 0.000004 0.000012 0.000010 Ang= 0.00 deg. ExpMin= 1.17D-01 ExpMax= 2.19D+04 ExpMxC= 3.30D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 1009 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 1009 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= 41203308. Iteration 1 A*A^-1 deviation from unit magnitude is 4.00D-15 for 1883. Iteration 1 A*A^-1 deviation from orthogonality is 2.53D-15 for 2303 2043. Iteration 1 A^-1*A deviation from unit magnitude is 3.89D-15 for 928. Iteration 1 A^-1*A deviation from orthogonality is 2.75D-15 for 1472 492. Error on total polarization charges = 0.00945 SCF Done: E(RM062X) = -1794.87981387 A.U. after 10 cycles NFock= 10 Conv=0.79D-08 -V/T= 2.0070 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000022398 0.000000491 -0.000004004 2 9 -0.000000020 -0.000002843 -0.000000785 3 9 -0.000002265 0.000002518 0.000000199 4 8 -0.000000500 0.000003559 -0.000001158 5 7 0.000051471 0.000048354 0.000050081 6 7 -0.000003944 0.000007126 0.000005769 7 7 -0.000012316 -0.000008359 -0.000003495 8 7 -0.000001976 -0.000000913 0.000003246 9 7 0.020420376 0.005828788 -0.009571870 10 6 0.000008260 -0.000000357 -0.000005432 11 6 0.000004516 0.000011208 -0.000004055 12 6 -0.000018585 -0.000029569 -0.000013943 13 6 -0.000006108 0.000023053 0.000013547 14 6 0.000011473 0.000006496 -0.000005001 15 6 -0.000012938 -0.000037474 0.000024825 16 6 -0.000000437 0.000004885 0.000001580 17 6 0.000001192 -0.000008144 -0.000001360 18 6 0.000001367 -0.000038685 0.000019856 19 6 0.000000304 -0.000003666 -0.000000596 20 6 -0.000002267 0.000008267 0.000001998 21 6 -0.000031396 -0.000037601 -0.000030327 22 6 0.000002045 0.000024474 -0.000014155 23 6 0.000002630 -0.000005097 -0.000000592 24 6 0.000054941 0.000014950 -0.000032652 25 6 -0.000001063 -0.000000086 0.000004705 26 6 -0.000093827 -0.000020418 -0.000000929 27 6 -0.000058417 -0.000028227 0.000064547 28 6 0.000007202 0.000077935 -0.000239513 29 6 0.000210700 -0.000006318 0.000140791 30 6 -0.000510792 -0.000144314 0.000234172 31 6 -0.019982896 -0.005696900 0.009365458 32 1 -0.000017407 -0.000003449 -0.000017572 33 1 -0.000000945 0.000001905 -0.000000227 34 1 0.000009067 -0.000004999 0.000002049 35 1 -0.000004661 0.000004488 -0.000004288 36 1 -0.000001923 -0.000005898 0.000001632 37 1 0.000005487 0.000002419 -0.000004430 38 1 -0.000007073 -0.000001909 -0.000003128 39 1 0.000001106 -0.000002643 0.000000187 40 1 -0.000000581 0.000001940 0.000000366 41 1 -0.000000043 -0.000000537 0.000000012 42 1 0.000015115 0.000013564 0.000017271 43 1 0.000000786 -0.000005115 -0.000005134 44 1 -0.000000242 0.000001275 0.000005925 45 1 -0.000011091 -0.000001433 0.000005425 46 1 -0.000008372 0.000002886 0.000006259 47 1 0.000006337 -0.000004363 -0.000000049 48 1 0.000000108 0.000008736 -0.000005206 ------------------------------------------------------------------- Cartesian Forces: Max 0.020420376 RMS 0.002716434 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.023292897 RMS 0.001445046 Search for a local minimum. Step number 108 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 9 10 11 12 13 14 15 16 17 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 63 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= -1 0 0 0 -1 0 0 -1 0 -1 -1 0 0 -1 0 -1 0 0 -1 -1 ITU= 0 -1 0 0 -1 -1 0 0 -1 0 -1 -1 0 0 -1 0 0 -1 -1 -1 ITU= 0 -1 0 0 -1 -1 0 -1 -1 0 0 0 0 0 -1 0 0 0 0 0 Use linear search instead of GDIIS. Skip linear search -- no minimum in search direction. Steepest descent instead of Quadratic search. Steepest descent step scaled to max of 0.05000. Iteration 1 RMS(Cart)= 0.00313537 RMS(Int)= 0.00000013 Iteration 2 RMS(Cart)= 0.00000031 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29792 -0.00001 0.00000 -0.00003 -0.00003 3.29789 R2 3.24210 0.00002 0.00000 0.00005 0.00005 3.24215 R3 2.55465 -0.00000 0.00000 -0.00000 -0.00000 2.55464 R4 2.53213 0.00000 0.00000 0.00000 0.00000 2.53214 R5 2.65868 0.00000 0.00000 0.00000 0.00000 2.65868 R6 1.83933 -0.00000 0.00000 -0.00000 -0.00000 1.83933 R7 2.54912 -0.00000 0.00000 -0.00000 -0.00000 2.54912 R8 2.74122 0.00000 0.00000 0.00001 0.00001 2.74123 R9 2.53553 -0.00000 0.00000 -0.00000 -0.00000 2.53553 R10 2.44878 0.00001 0.00000 0.00003 0.00003 2.44881 R11 2.60880 0.00001 0.00000 0.00002 0.00002 2.60883 R12 2.49835 0.00000 0.00000 0.00000 0.00000 2.49835 R13 2.49887 0.00000 0.00000 0.00000 0.00000 2.49887 R14 2.56131 -0.00000 0.00000 -0.00000 -0.00000 2.56131 R15 2.17104 0.02329 0.00000 0.05000 0.05000 2.22104 R16 2.93981 0.00000 0.00000 0.00000 0.00000 2.93981 R17 2.92470 -0.00000 0.00000 -0.00000 -0.00000 2.92470 R18 2.89470 0.00000 0.00000 0.00000 0.00000 2.89470 R19 2.89269 -0.00000 0.00000 -0.00000 -0.00000 2.89269 R20 2.84859 0.00000 0.00000 0.00000 0.00000 2.84859 R21 2.06946 0.00000 0.00000 0.00000 0.00000 2.06947 R22 2.06506 -0.00000 0.00000 -0.00000 -0.00000 2.06506 R23 2.05968 -0.00000 0.00000 -0.00000 -0.00000 2.05968 R24 2.63334 0.00000 0.00000 0.00000 0.00000 2.63334 R25 2.63703 -0.00000 0.00000 -0.00000 -0.00000 2.63703 R26 2.06066 -0.00000 0.00000 -0.00000 -0.00000 2.06066 R27 2.06426 0.00000 0.00000 0.00000 0.00000 2.06426 R28 2.06363 0.00000 0.00000 0.00000 0.00000 2.06363 R29 2.61507 0.00000 0.00000 0.00000 0.00000 2.61507 R30 2.63055 0.00000 0.00000 0.00000 0.00000 2.63055 R31 2.04781 0.00000 0.00000 0.00000 0.00000 2.04781 R32 2.58574 -0.00001 0.00000 -0.00002 -0.00002 2.58573 R33 2.78747 0.00004 0.00000 0.00009 0.00009 2.78756 R34 2.62053 -0.00000 0.00000 -0.00000 -0.00000 2.62053 R35 2.04592 0.00000 0.00000 0.00000 0.00000 2.04592 R36 2.61807 -0.00000 0.00000 -0.00000 -0.00000 2.61806 R37 2.04693 0.00000 0.00000 0.00000 0.00000 2.04693 R38 2.04314 -0.00000 0.00000 -0.00000 -0.00000 2.04314 R39 2.04065 -0.00000 0.00000 -0.00001 -0.00001 2.04065 R40 2.64793 -0.00007 0.00000 -0.00015 -0.00015 2.64778 R41 2.64704 -0.00007 0.00000 -0.00015 -0.00015 2.64690 R42 2.04175 0.00000 0.00000 0.00000 0.00000 2.04175 R43 2.61861 0.00009 0.00000 0.00019 0.00019 2.61880 R44 2.04952 0.00001 0.00000 0.00002 0.00002 2.04954 R45 2.62063 0.00009 0.00000 0.00019 0.00019 2.62082 R46 2.04767 0.00000 0.00000 0.00001 0.00001 2.04767 R47 2.64597 -0.00017 0.00000 -0.00037 -0.00037 2.64560 R48 2.04867 0.00001 0.00000 0.00001 0.00001 2.04868 R49 2.64399 -0.00018 0.00000 -0.00038 -0.00038 2.64361 R50 2.04885 0.00001 0.00000 0.00001 0.00001 2.04887 R51 2.71716 0.00050 0.00000 0.00107 0.00107 2.71823 A1 1.56070 -0.00000 0.00000 -0.00001 -0.00001 1.56069 A2 1.87651 -0.00000 0.00000 -0.00000 -0.00000 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Maximum Force 0.023293 0.000002 NO RMS Force 0.001445 0.000001 NO Maximum Displacement 0.044324 0.000006 NO RMS Displacement 0.003135 0.000004 NO Predicted change in Energy=-7.337949D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.754997 -1.548952 2.613958 2 9 0 -3.556868 -0.926154 1.739933 3 9 0 -6.938235 -0.987323 -1.493694 4 8 0 -0.783912 0.308395 -1.220373 5 7 0 -2.204757 2.003358 0.787799 6 7 0 1.568631 -1.037427 0.239825 7 7 0 -1.993531 2.744393 -0.319395 8 7 0 -3.829967 3.466069 0.770307 9 7 0 8.710993 0.778460 -1.742218 10 6 0 -1.507119 -0.179300 -0.116503 11 6 0 -0.867603 -1.538216 0.289103 12 6 0 -1.388874 0.832640 1.048538 13 6 0 -2.976608 -0.397504 -0.489900 14 6 0 -0.780234 -2.487550 -0.908524 15 6 0 0.497781 -1.349652 0.899393 16 6 0 -3.935321 -0.765328 0.452131 17 6 0 -3.420082 -0.236494 -1.803183 18 6 0 2.667741 -0.931400 1.068429 19 6 0 -5.270468 -0.969697 0.151106 20 6 0 -4.751535 -0.432473 -2.158945 21 6 0 -3.308548 2.436460 1.415775 22 6 0 2.413652 -1.170983 2.391420 23 6 0 -5.651974 -0.795794 -1.170715 24 6 0 3.972625 -0.573980 0.480643 25 6 0 -2.992028 3.610247 -0.285221 26 6 0 5.155765 -0.654848 1.226865 27 6 0 4.033629 -0.144740 -0.851247 28 6 0 6.372795 -0.306899 0.662745 29 6 0 5.246503 0.203956 -1.426380 30 6 0 6.419515 0.124724 -0.668231 31 6 0 7.680524 0.484534 -1.259387 32 1 0 -1.520152 -1.972066 1.054105 33 1 0 -0.344416 1.142495 1.133775 34 1 0 -1.720204 0.404208 1.994384 35 1 0 -0.119186 -2.066449 -1.666666 36 1 0 -1.768965 -2.645369 -1.345275 37 1 0 -0.381305 -3.453008 -0.590289 38 1 0 -1.022205 1.244988 -1.336068 39 1 0 -2.693924 0.041218 -2.558085 40 1 0 -5.981164 -1.250993 0.917870 41 1 0 -5.093057 -0.308425 -3.179374 42 1 0 -3.678963 1.980295 2.323331 43 1 0 3.092480 -1.139634 3.230656 44 1 0 -3.112094 4.369488 -1.044503 45 1 0 5.132428 -1.003262 2.253680 46 1 0 3.117087 -0.086798 -1.426351 47 1 0 7.286589 -0.372481 1.242392 48 1 0 5.291164 0.538087 -2.456856 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.443420 0.000000 3 F 8.739225 4.679073 0.000000 4 O 4.529909 4.239907 6.295179 0.000000 5 N 4.971309 3.364046 6.046089 2.987382 0.000000 6 N 2.561283 5.341671 8.681841 3.078616 4.876999 7 N 5.881477 4.489740 6.305139 2.865139 1.348935 8 N 7.040694 4.506260 5.883853 4.817899 2.186580 9 N 9.364347 12.865905 15.750494 9.520845 11.271866 10 C 3.801123 2.864545 5.660969 1.406913 2.463424 11 C 2.835119 3.116356 6.350938 2.386523 3.818302 12 C 3.566330 2.876036 6.369506 2.405986 1.450597 13 C 4.988451 2.363965 4.129162 2.416567 2.827085 14 C 3.955475 4.142702 6.365067 2.813286 5.007498 15 C 1.745169 4.162456 7.820005 2.980816 4.307997 16 C 5.223662 1.351859 3.585109 3.725793 3.282247 17 C 6.218116 3.612203 3.610668 2.754263 3.634162 18 C 2.535473 6.260727 9.941950 4.323148 5.694980 19 C 6.535091 2.337241 2.342460 4.862475 4.317756 20 C 7.372179 4.107578 2.352036 4.143891 4.593762 21 C 5.816490 3.387316 5.775977 4.225129 1.341747 22 C 1.715669 6.010948 10.128457 5.045595 5.829044 23 C 7.479324 3.588640 1.339949 4.991966 4.853281 24 C 3.981800 7.642193 11.095752 5.128029 6.700528 25 C 7.004482 4.999923 6.178236 4.080749 2.086446 26 C 4.700022 8.731943 12.400677 6.495889 7.838120 27 C 4.972814 8.058565 11.022906 4.852863 6.798401 28 C 6.075326 10.007099 13.501731 7.425845 8.884106 29 C 6.290520 9.423483 12.243019 6.034837 7.978830 30 C 6.757271 10.316580 13.429352 7.226891 8.945801 31 C 8.191507 11.716012 14.694535 8.466358 10.208653 32 H 2.790784 2.390085 6.067670 3.303907 4.042722 33 H 3.262444 3.868667 7.410679 2.535920 2.078859 34 H 3.213305 2.282092 6.428910 3.349699 2.061048 35 H 4.399516 4.972207 6.906074 2.506178 5.190119 36 H 4.821622 3.958637 5.430699 3.116192 5.133282 37 H 3.896642 4.679651 7.063219 3.835004 5.915745 38 H 5.154343 4.538739 6.325145 0.973331 2.546441 39 H 6.416676 4.489258 4.494997 2.347127 3.909503 40 H 6.952795 2.580410 2.607901 5.832255 4.986879 41 H 8.324743 5.190477 2.589807 4.773561 5.424489 42 H 5.674509 2.966936 5.830891 4.871797 2.128773 43 H 2.451873 6.817746 11.088639 6.077405 6.626211 44 H 7.960318 5.999561 6.598223 4.684425 3.127165 45 H 4.426001 8.704812 12.638986 6.985168 8.063676 46 H 4.903209 7.434484 10.095790 3.926372 6.131333 47 H 6.776944 10.868977 14.498613 8.465328 9.794739 48 H 7.116580 9.901753 12.361746 6.203886 8.298412 6 7 8 9 10 6 N 0.000000 7 N 5.225312 0.000000 8 N 7.050372 2.254055 0.000000 9 N 7.631466 10.976162 13.069494 0.000000 10 C 3.213035 2.970815 4.412569 10.390864 0.000000 11 C 2.487661 4.469756 5.835240 10.061946 1.555683 12 C 3.591380 2.427271 3.601568 10.478481 1.547684 13 C 4.647709 3.296517 4.152534 11.813179 1.531808 14 C 2.989771 5.402998 6.896733 10.072003 2.546306 15 C 1.295853 4.945025 6.475896 8.886159 2.534046 16 C 5.514763 4.084598 4.244650 12.927788 2.561824 17 C 5.450012 3.622480 4.527673 12.173612 2.550997 18 C 1.380532 6.096306 7.851548 6.880716 4.404449 19 C 6.840010 4.975355 4.704729 14.216961 3.854756 20 C 6.787088 4.591624 4.962704 13.523301 3.842122 21 C 6.102264 2.198842 1.322346 12.537593 3.526361 22 C 2.315440 6.488601 7.944371 7.780989 4.758735 23 C 7.361057 5.161577 5.025013 14.460280 4.321025 24 C 2.460074 6.873621 8.791265 5.405769 5.526296 25 C 6.532699 1.322070 1.355385 12.128584 4.073584 26 C 3.740072 8.065865 9.896149 4.848657 6.813575 27 C 2.839637 6.704968 8.803608 4.850141 5.589358 28 C 4.877758 8.959374 10.878566 3.525481 7.919379 29 C 4.224217 7.752246 9.891871 3.525975 6.890143 30 C 5.070131 8.818372 10.875929 2.613750 7.951626 31 C 6.474506 9.978872 12.062363 1.175323 9.282222 32 H 3.328241 4.935136 5.915158 10.957242 2.141145 33 H 3.034956 2.719808 4.204779 9.508117 2.159216 34 H 3.996652 3.302233 3.914646 11.086574 2.200393 35 H 2.746329 5.335964 7.093482 9.277461 2.809038 36 H 4.029586 5.491119 6.787716 11.032211 2.767659 37 H 3.213468 6.409402 7.849721 10.094659 3.494151 38 H 3.795430 2.055556 4.153738 9.752833 1.936769 39 H 5.211636 3.579028 4.909011 11.457805 2.723684 40 H 7.583190 5.778854 5.186530 15.068318 4.715457 41 H 7.523328 5.206365 5.607333 13.921154 4.717712 42 H 6.401945 3.226225 2.154578 13.095194 3.915808 43 H 3.358218 7.318198 8.670990 7.744434 5.769057 44 H 7.265908 2.101881 2.150591 12.376092 4.912088 45 H 4.093584 8.452510 10.124220 5.652244 7.097906 46 H 2.465269 5.946377 8.106153 5.669235 4.807030 47 H 5.843144 9.913359 11.770095 3.501641 8.900180 48 H 4.859175 7.905903 10.108545 3.501958 7.225548 11 12 13 14 15 11 C 0.000000 12 C 2.543506 0.000000 13 C 2.521105 2.530009 0.000000 14 C 1.530744 3.901820 3.060653 0.000000 15 C 1.507410 2.888617 3.861101 2.489317 0.000000 16 C 3.167780 3.064897 1.393503 3.843437 4.493759 17 C 3.547857 3.660760 1.395459 3.582802 4.888015 18 C 3.670726 4.423614 5.879805 4.268310 2.216356 19 C 4.441563 4.372708 2.449508 4.856840 5.828979 20 C 4.722344 4.816217 2.436657 4.643073 6.144100 21 C 4.798505 2.528289 3.431200 6.003383 5.393462 22 C 3.914235 4.503004 6.160778 4.777435 2.434878 23 C 5.056923 5.074535 2.789217 5.163782 6.512419 24 C 4.939053 5.571962 7.018898 5.308597 3.584907 25 C 5.599080 3.473343 4.013004 6.516416 6.179213 26 C 6.159602 6.713920 8.315587 6.569228 4.720890 27 C 5.221517 5.828207 7.024092 5.354000 4.125381 28 C 7.353851 7.854356 9.420623 7.641332 5.971527 29 C 6.584857 7.109761 8.298090 6.620720 5.511196 30 C 7.535512 8.026169 9.412313 7.662773 6.300648 31 C 8.919631 9.364918 10.721220 8.974453 7.721164 32 H 1.095114 2.807782 2.642813 2.159888 2.117402 33 H 2.858917 1.092780 3.454903 4.187857 2.641027 34 H 2.721750 1.089934 2.897060 4.203889 3.032241 35 H 2.159673 4.170031 3.512124 1.090454 2.734796 36 H 2.170122 4.239263 2.691275 1.092359 3.443190 37 H 2.162463 4.697631 4.010209 1.092029 2.723244 38 H 3.226655 2.447616 2.689510 3.764729 3.746972 39 H 3.733167 3.916278 2.133020 3.574623 4.906695 40 H 5.160073 5.044574 3.426021 5.649289 6.479722 41 H 5.603319 5.735699 3.423531 5.339082 6.998426 42 H 4.941837 2.861244 3.749867 6.229700 5.528231 43 H 4.949127 5.360414 7.157312 5.826456 3.494475 44 H 6.458886 4.456411 4.801058 7.243966 7.036938 45 H 6.336096 6.881155 8.581995 6.867476 4.840871 46 H 4.574620 5.222464 6.173054 4.606611 3.723526 47 H 8.292077 8.760911 10.408394 8.612408 6.867344 48 H 7.055618 7.549667 8.549871 6.957995 6.148536 16 17 18 19 20 16 C 0.000000 17 C 2.373095 0.000000 18 C 6.633840 6.766878 0.000000 19 C 1.383836 2.789401 7.991127 0.000000 20 C 2.755851 1.392028 8.106202 2.427804 0.000000 21 C 3.401896 4.185547 6.868709 4.129216 4.805372 22 C 6.650929 7.245717 1.368308 8.006574 8.520042 23 C 2.362511 2.386247 8.616833 1.386723 1.385420 24 C 7.910313 7.744797 1.475115 9.257427 9.115833 25 C 4.536424 4.157506 7.381863 5.133962 4.790647 26 C 9.124706 9.105018 2.508355 10.486311 10.472237 27 C 8.098647 7.514812 2.483876 9.394226 8.886617 28 C 10.320455 10.098822 3.779155 11.673331 11.477300 29 C 9.422007 8.685947 3.763392 10.699187 10.045022 30 C 10.453231 9.911421 4.266989 11.769655 11.283840 31 C 11.807596 11.137282 5.705400 13.108489 12.498248 32 H 2.766158 3.845262 4.315280 3.985602 4.809976 33 H 4.122988 4.470688 3.657649 5.449127 5.722344 34 H 2.941615 4.209702 4.679241 4.229618 5.209524 35 H 4.554680 3.776677 4.066453 5.571612 4.936686 36 H 3.385015 2.956103 5.333667 4.160235 3.801932 37 H 4.576166 4.588163 4.290284 5.533572 5.539243 38 H 3.965510 2.857061 4.912633 5.016398 4.171199 39 H 3.354547 1.083654 6.545612 3.873015 2.148827 40 H 2.153661 3.872012 8.656117 1.082656 3.413026 41 H 3.838873 2.167469 8.869155 3.400125 1.083191 42 H 3.332499 4.691406 7.094603 3.994234 5.202178 43 H 7.566392 8.280619 2.213366 8.913552 9.543397 44 H 5.411465 4.678196 8.122215 5.881748 5.195054 45 H 9.248042 9.496921 2.735813 10.613303 10.839271 46 H 7.329772 6.549732 2.671926 8.580149 7.910208 47 H 11.256558 11.132242 4.655793 12.618528 12.509561 48 H 9.761616 8.770010 4.633506 10.982849 10.093887 21 22 23 24 25 21 C 0.000000 22 C 6.834406 0.000000 23 C 4.756999 8.825186 0.000000 24 C 7.934274 2.537297 9.767758 0.000000 25 C 2.090777 7.697139 5.222319 8.160925 0.000000 26 C 9.013128 3.023535 11.071381 1.401145 9.320084 27 C 8.106142 3.767279 9.712715 1.400678 7.986248 28 C 10.090663 4.405653 12.173565 2.421840 10.195224 29 C 9.287132 4.948848 10.947222 2.421711 8.987684 30 C 10.213834 5.204542 12.116959 2.792018 10.043540 31 C 11.477204 6.618842 13.394126 4.230446 11.163442 32 H 4.771191 4.231426 4.837912 5.696851 5.926418 33 H 3.246529 3.813239 6.102279 4.691451 3.887570 34 H 2.643421 4.441580 5.188128 5.971312 4.134346 35 H 6.320574 4.866743 5.698445 4.856060 6.510491 36 H 5.984872 5.799223 4.304551 6.371066 6.461604 37 H 6.875964 4.680814 5.931074 5.328453 7.536479 38 H 3.770889 5.615710 5.062301 5.617598 3.252527 39 H 4.680439 7.214871 3.372750 7.352225 4.241786 40 H 4.581276 8.523538 2.162813 9.986362 5.832154 41 H 5.642185 9.387675 2.141174 9.780227 5.305322 42 H 1.081181 6.859676 4.879324 8.274456 3.151693 43 H 7.553502 1.079864 9.795701 2.942311 8.481980 44 H 3.134989 8.546125 5.757348 8.772525 1.080450 45 H 9.153352 2.727425 11.316928 2.161733 9.681801 46 H 7.465473 4.030589 8.801389 2.146140 7.231293 47 H 10.962533 5.069850 13.168473 3.406350 11.128598 48 H 9.620610 5.891246 11.098904 3.406485 9.097551 26 27 28 29 30 26 C 0.000000 27 C 2.416185 0.000000 28 C 1.385808 2.791087 0.000000 29 C 2.790248 1.386878 2.427746 0.000000 30 C 2.407527 2.408020 1.399992 1.398937 0.000000 31 C 3.722103 3.723226 2.455832 2.455823 1.438427 32 H 6.806818 6.149306 8.076173 7.528313 8.390547 33 H 5.787149 4.976400 6.887927 6.220420 7.073460 34 H 6.999259 6.442480 8.232592 7.763809 8.568702 35 H 6.179825 4.647983 7.118146 5.831218 6.967978 36 H 7.650487 6.337768 8.705679 7.572451 8.670813 37 H 6.464587 5.523077 7.555526 6.763480 7.684881 38 H 6.953080 5.265724 7.815986 6.355204 7.555144 39 H 8.742309 6.943187 9.628101 8.022320 9.307700 40 H 11.157152 10.229841 12.392607 11.561699 12.577168 41 H 11.161241 9.420369 12.092463 10.499620 11.791216 42 H 9.284322 8.606846 10.441583 9.842747 10.694477 43 H 2.916735 4.305520 4.248304 5.304058 5.279117 44 H 9.937835 8.454404 10.711975 9.346852 10.440841 45 H 1.084568 3.403674 2.134129 3.874691 3.386223 46 H 3.393883 1.083582 3.874584 2.149175 3.394925 47 H 2.149508 3.875169 1.084117 3.408309 2.156272 48 H 3.874432 2.150728 3.408201 1.084214 2.154814 31 32 33 34 35 31 C 0.000000 32 H 9.799978 0.000000 33 H 8.399988 3.330044 0.000000 34 H 9.948224 2.563362 1.782837 0.000000 35 H 8.216378 3.061733 4.265034 4.697945 0.000000 36 H 9.954723 2.504449 4.745834 4.522788 1.777698 37 H 8.996945 2.488814 4.908402 4.832319 1.774778 38 H 8.736227 4.038603 2.563206 3.505142 3.448239 39 H 10.464813 4.298717 4.512519 4.669568 3.444730 40 H 13.942533 4.520966 6.127669 4.696206 6.458141 41 H 12.941387 5.784090 6.577082 6.217053 5.488017 42 H 12.004629 4.678948 3.638153 2.535546 6.705835 43 H 6.621825 5.167851 4.627880 5.203243 5.929379 44 H 11.472561 6.866858 4.776863 5.186100 7.125018 45 H 4.587807 6.828938 5.987845 7.000484 6.639197 46 H 4.602093 5.586670 4.477433 5.944905 3.801346 47 H 2.673679 8.952810 7.780693 9.071442 8.134964 48 H 2.673170 8.063607 6.709523 8.306067 6.056394 36 37 38 39 40 36 H 0.000000 37 H 1.774228 0.000000 38 H 3.961390 4.799803 0.000000 39 H 3.089370 4.629259 2.395210 0.000000 40 H 4.980836 6.203373 5.991780 4.955605 0.000000 41 H 4.458118 6.228352 4.731036 2.502816 4.297043 42 H 6.205121 6.991747 4.581510 5.344020 4.209118 43 H 6.843977 5.658489 6.593331 8.269607 9.364421 44 H 7.148614 8.297889 3.770298 4.604316 6.608500 45 H 7.954761 6.670133 7.471307 9.246394 11.196325 46 H 5.516009 4.926369 4.349201 5.921576 9.467254 47 H 9.688399 8.464335 8.848769 10.687628 13.300765 48 H 7.824029 7.182606 6.450931 8.001173 11.901889 41 42 43 44 45 41 H 0.000000 42 H 6.125167 0.000000 43 H 10.429880 7.510635 0.000000 44 H 5.510423 4.167960 9.334031 0.000000 45 H 11.600062 9.303068 2.265937 10.378661 0.000000 46 H 8.398135 8.032390 4.774597 7.668572 4.294663 47 H 13.145788 11.267090 4.704495 11.655418 2.461909 48 H 10.443690 10.266126 6.324299 9.342865 4.958841 46 47 48 46 H 0.000000 47 H 4.958684 0.000000 48 H 2.485767 4.300615 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2892165 0.0617054 0.0598225 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3107.2357910813 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : TetraHydroFuran, Eps= 7.425700 Eps(inf)= 1.974025 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-44069.chk" B after Tr= 0.000427 0.000150 -0.000216 Rot= 1.000000 -0.000007 -0.000012 -0.000010 Ang= -0.00 deg. ExpMin= 1.17D-01 ExpMax= 2.19D+04 ExpMxC= 3.30D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 1009 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 1009 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= 41292300. Iteration 1 A*A^-1 deviation from unit magnitude is 4.22D-15 for 1666. Iteration 1 A*A^-1 deviation from orthogonality is 3.97D-15 for 1362 250. Iteration 1 A^-1*A deviation from unit magnitude is 4.22D-15 for 1666. Iteration 1 A^-1*A deviation from orthogonality is 2.22D-15 for 3133 598. Error on total polarization charges = 0.00946 SCF Done: E(RM062X) = -1794.87932420 A.U. after 10 cycles NFock= 10 Conv=0.84D-08 -V/T= 2.0070 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000036241 0.000012984 0.000004337 2 9 0.000002278 -0.000003220 -0.000000333 3 9 0.000002455 0.000003009 0.000001434 4 8 0.000002936 -0.000002146 0.000003823 5 7 0.000052122 0.000043879 0.000050338 6 7 0.000000984 0.000017179 -0.000010572 7 7 -0.000009857 -0.000008485 -0.000006126 8 7 0.000000015 -0.000005059 0.000005281 9 7 -0.035996603 -0.010262905 0.016867855 10 6 0.000006701 0.000006273 -0.000007401 11 6 0.000000750 0.000009851 -0.000006147 12 6 -0.000020342 -0.000024706 -0.000015423 13 6 -0.000007039 0.000019523 0.000015160 14 6 0.000016047 0.000002695 -0.000005352 15 6 0.000019135 -0.000026140 -0.000009601 16 6 -0.000002549 0.000005340 0.000000972 17 6 0.000001586 -0.000008478 -0.000002919 18 6 0.000020736 -0.000027426 -0.000045800 19 6 0.000001492 -0.000003398 -0.000000031 20 6 -0.000000634 0.000008560 0.000001565 21 6 -0.000034117 -0.000033899 -0.000027437 22 6 -0.000014698 0.000010942 0.000029311 23 6 -0.000001477 -0.000005358 -0.000001127 24 6 -0.000101762 -0.000024779 0.000042606 25 6 0.000000365 -0.000000742 0.000003962 26 6 0.000168379 0.000020261 -0.000007177 27 6 0.000103063 0.000047960 -0.000117759 28 6 -0.000012497 -0.000135864 0.000418812 29 6 -0.000374600 0.000034728 -0.000244291 30 6 0.000900123 0.000255377 -0.000416031 31 6 0.035222648 0.010049680 -0.016506721 32 1 -0.000016012 -0.000003132 -0.000016959 33 1 -0.000000362 0.000004226 -0.000000159 34 1 0.000007053 -0.000004813 0.000002708 35 1 -0.000005163 0.000004841 -0.000004986 36 1 -0.000000428 -0.000003865 0.000004218 37 1 0.000004978 0.000002274 -0.000005183 38 1 -0.000007979 0.000001011 -0.000003515 39 1 0.000000351 -0.000002370 -0.000000300 40 1 -0.000000366 0.000001868 0.000000431 41 1 0.000000275 -0.000000305 0.000000217 42 1 0.000014201 0.000013114 0.000016968 43 1 0.000002469 -0.000006841 0.000002866 44 1 -0.000000135 0.000001111 0.000005879 45 1 0.000018836 0.000008061 -0.000011196 46 1 0.000012598 0.000009595 -0.000009776 47 1 -0.000009101 -0.000004060 -0.000007922 48 1 -0.000003096 0.000003648 0.000011503 ------------------------------------------------------------------- Cartesian Forces: Max 0.035996603 RMS 0.004788039 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.041056750 RMS 0.002547070 Search for a local minimum. Step number 109 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 10 11 12 13 14 15 16 17 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 63 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 -1 0 0 0 -1 0 0 -1 0 -1 -1 0 0 -1 0 -1 0 0 -1 ITU= -1 0 -1 0 0 -1 -1 0 0 -1 0 -1 -1 0 0 -1 0 0 -1 -1 ITU= -1 0 -1 0 0 -1 -1 0 -1 -1 0 0 0 0 0 -1 0 0 0 0 Use linear search instead of GDIIS. Skip linear search -- no minimum in search direction. Steepest descent instead of Quadratic search. Steepest descent step scaled to max of 0.05000. Iteration 1 RMS(Cart)= 0.00314052 RMS(Int)= 0.00000016 Iteration 2 RMS(Cart)= 0.00000032 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29789 0.00002 0.00000 0.00002 0.00002 3.29792 R2 3.24215 -0.00004 0.00000 -0.00005 -0.00005 3.24210 R3 2.55464 0.00000 0.00000 0.00000 0.00000 2.55464 R4 2.53214 -0.00000 0.00000 -0.00000 -0.00000 2.53213 R5 2.65868 -0.00000 0.00000 -0.00000 -0.00000 2.65868 R6 1.83933 0.00000 0.00000 0.00000 0.00000 1.83933 R7 2.54912 0.00000 0.00000 0.00000 0.00000 2.54912 R8 2.74123 -0.00000 0.00000 -0.00001 -0.00001 2.74123 R9 2.53553 0.00000 0.00000 0.00000 0.00000 2.53554 R10 2.44881 -0.00002 0.00000 -0.00003 -0.00003 2.44878 R11 2.60883 -0.00002 0.00000 -0.00002 -0.00002 2.60880 R12 2.49835 -0.00000 0.00000 -0.00000 -0.00000 2.49835 R13 2.49887 -0.00000 0.00000 -0.00000 -0.00000 2.49887 R14 2.56131 0.00000 0.00000 0.00000 0.00000 2.56131 R15 2.22104 -0.04106 0.00000 -0.05000 -0.05000 2.17104 R16 2.93981 0.00000 0.00000 0.00000 0.00000 2.93981 R17 2.92470 0.00000 0.00000 0.00000 0.00000 2.92470 R18 2.89470 -0.00000 0.00000 -0.00000 -0.00000 2.89470 R19 2.89269 0.00000 0.00000 0.00000 0.00000 2.89269 R20 2.84859 -0.00000 0.00000 -0.00001 -0.00001 2.84859 R21 2.06947 -0.00000 0.00000 -0.00000 -0.00000 2.06947 R22 2.06506 0.00000 0.00000 0.00000 0.00000 2.06506 R23 2.05968 0.00000 0.00000 0.00000 0.00000 2.05968 R24 2.63334 -0.00000 0.00000 -0.00000 -0.00000 2.63334 R25 2.63703 0.00000 0.00000 0.00000 0.00000 2.63703 R26 2.06066 0.00000 0.00000 0.00000 0.00000 2.06066 R27 2.06426 -0.00000 0.00000 -0.00000 -0.00000 2.06426 R28 2.06363 -0.00000 0.00000 -0.00000 -0.00000 2.06363 R29 2.61507 -0.00000 0.00000 -0.00000 -0.00000 2.61507 R30 2.63055 -0.00000 0.00000 -0.00000 -0.00000 2.63055 R31 2.04781 -0.00000 0.00000 -0.00000 -0.00000 2.04781 R32 2.58573 0.00001 0.00000 0.00002 0.00002 2.58574 R33 2.78756 -0.00008 0.00000 -0.00010 -0.00010 2.78747 R34 2.62053 0.00000 0.00000 0.00000 0.00000 2.62053 R35 2.04592 -0.00000 0.00000 -0.00000 -0.00000 2.04592 R36 2.61806 0.00000 0.00000 0.00000 0.00000 2.61807 R37 2.04693 -0.00000 0.00000 -0.00000 -0.00000 2.04693 R38 2.04314 0.00000 0.00000 0.00000 0.00000 2.04314 R39 2.04065 0.00000 0.00000 0.00001 0.00001 2.04065 R40 2.64778 0.00013 0.00000 0.00015 0.00015 2.64793 R41 2.64690 0.00012 0.00000 0.00015 0.00015 2.64704 R42 2.04175 -0.00000 0.00000 -0.00000 -0.00000 2.04175 R43 2.61880 -0.00016 0.00000 -0.00019 -0.00019 2.61861 R44 2.04954 -0.00001 0.00000 -0.00002 -0.00002 2.04952 R45 2.62082 -0.00015 0.00000 -0.00019 -0.00019 2.62063 R46 2.04767 -0.00001 0.00000 -0.00001 -0.00001 2.04767 R47 2.64560 0.00030 0.00000 0.00037 0.00037 2.64597 R48 2.04868 -0.00001 0.00000 -0.00001 -0.00001 2.04867 R49 2.64361 0.00031 0.00000 0.00038 0.00038 2.64399 R50 2.04887 -0.00001 0.00000 -0.00001 -0.00001 2.04885 R51 2.71823 -0.00088 0.00000 -0.00107 -0.00107 2.71716 A1 1.56069 0.00000 0.00000 0.00001 0.00001 1.56070 A2 1.87651 -0.00000 0.00000 -0.00000 -0.00000 1.87651 A3 2.09765 -0.00000 0.00000 -0.00000 -0.00000 2.09765 A4 1.91309 0.00000 0.00000 0.00000 0.00000 1.91309 A5 2.26410 -0.00000 0.00000 -0.00000 -0.00000 2.26410 A6 1.95080 -0.00002 0.00000 -0.00003 -0.00003 1.95077 A7 1.79292 -0.00000 0.00000 -0.00000 -0.00000 1.79292 A8 1.79177 0.00000 0.00000 0.00000 0.00000 1.79178 A9 1.87135 -0.00000 0.00000 -0.00000 -0.00000 1.87135 A10 1.90149 -0.00000 0.00000 -0.00000 -0.00000 1.90149 A11 1.92970 0.00000 0.00000 0.00000 0.00000 1.92970 A12 1.92141 0.00000 0.00000 0.00000 0.00000 1.92141 A13 1.91079 -0.00000 0.00000 -0.00000 -0.00000 1.91079 A14 1.92829 0.00000 0.00000 0.00000 0.00000 1.92829 A15 1.94036 0.00000 0.00000 0.00000 0.00000 1.94037 A16 1.94834 -0.00000 0.00000 -0.00000 -0.00000 1.94834 A17 1.85797 0.00000 0.00000 0.00000 0.00000 1.85797 A18 1.92052 -0.00000 0.00000 -0.00000 -0.00000 1.92052 A19 1.91225 -0.00000 0.00000 -0.00000 -0.00000 1.91225 A20 1.88228 0.00000 0.00000 0.00000 0.00000 1.88228 A21 1.92774 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0.00001 0.00001 2.10986 A59 2.25185 0.00001 0.00000 0.00002 0.00002 2.25187 A60 2.06681 -0.00000 0.00000 -0.00000 -0.00000 2.06681 A61 2.08225 -0.00000 0.00000 -0.00000 -0.00000 2.08225 A62 2.13412 0.00000 0.00000 0.00000 0.00000 2.13412 A63 2.11854 -0.00004 0.00000 -0.00004 -0.00004 2.11850 A64 2.08481 -0.00006 0.00000 -0.00007 -0.00007 2.08475 A65 2.07983 0.00009 0.00000 0.00011 0.00011 2.07994 A66 2.00136 0.00000 0.00000 0.00000 0.00000 2.00136 A67 2.12467 -0.00000 0.00000 -0.00000 -0.00000 2.12467 A68 2.15715 0.00000 0.00000 0.00000 0.00000 2.15715 A69 2.10631 0.00001 0.00000 0.00001 0.00001 2.10632 A70 2.09971 0.00001 0.00000 0.00002 0.00002 2.09972 A71 2.07710 -0.00002 0.00000 -0.00003 -0.00003 2.07707 A72 2.10536 0.00001 0.00000 0.00001 0.00001 2.10538 A73 2.07627 0.00001 0.00000 0.00001 0.00001 2.07629 A74 2.10155 -0.00002 0.00000 -0.00003 -0.00003 2.10152 A75 2.08716 -0.00009 0.00000 -0.00011 -0.00011 2.08704 A76 2.10296 0.00004 0.00000 0.00005 0.00005 2.10301 A77 2.09305 0.00005 0.00000 0.00006 0.00006 2.09311 A78 2.08785 -0.00009 0.00000 -0.00011 -0.00011 2.08773 A79 2.10325 0.00005 0.00000 0.00005 0.00005 2.10331 A80 2.09209 0.00005 0.00000 0.00006 0.00006 2.09215 A81 2.09984 0.00007 0.00000 0.00009 0.00009 2.09993 A82 2.09104 -0.00004 0.00000 -0.00005 -0.00005 2.09099 A83 2.09230 -0.00003 0.00000 -0.00004 -0.00004 2.09226 A84 3.14139 -0.00000 0.00000 -0.00000 -0.00000 3.14139 A85 3.14161 -0.00000 0.00000 -0.00001 -0.00001 3.14161 D1 0.00644 -0.00000 0.00000 -0.00000 -0.00000 0.00643 D2 -3.13741 0.00001 0.00000 0.00001 0.00001 -3.13740 D3 -0.00632 0.00000 0.00000 0.00000 0.00000 -0.00631 D4 3.12712 -0.00000 0.00000 -0.00000 -0.00000 3.12712 D5 -2.89386 -0.00001 0.00000 -0.00001 -0.00001 -2.89387 D6 -0.81488 -0.00001 0.00000 -0.00001 -0.00001 -0.81489 D7 1.30739 -0.00000 0.00000 -0.00000 -0.00000 1.30738 D8 3.03024 -0.00001 0.00000 -0.00001 -0.00001 3.03023 D9 0.01407 0.00000 0.00000 0.00000 0.00000 0.01408 D10 -1.02214 0.00002 0.00000 0.00002 0.00002 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0.00000 1.25904 D48 -3.04225 0.00001 0.00000 0.00001 0.00001 -3.04224 D49 0.10051 0.00001 0.00000 0.00001 0.00001 0.10052 D50 1.18300 0.00001 0.00000 0.00001 0.00001 1.18301 D51 -1.95743 0.00001 0.00000 0.00002 0.00002 -1.95741 D52 -0.93588 0.00001 0.00000 0.00001 0.00001 -0.93587 D53 2.20688 0.00001 0.00000 0.00001 0.00001 2.20690 D54 1.10772 -0.00001 0.00000 -0.00001 -0.00001 1.10772 D55 -0.99316 -0.00001 0.00000 -0.00001 -0.00001 -0.99317 D56 -3.08619 -0.00000 0.00000 -0.00001 -0.00001 -3.08619 D57 -1.05997 -0.00000 0.00000 -0.00001 -0.00001 -1.05998 D58 3.12232 -0.00000 0.00000 -0.00001 -0.00001 3.12232 D59 1.02930 -0.00000 0.00000 -0.00000 -0.00000 1.02930 D60 -3.12665 -0.00000 0.00000 -0.00000 -0.00000 -3.12666 D61 1.05564 -0.00000 0.00000 -0.00001 -0.00001 1.05564 D62 -1.03738 -0.00000 0.00000 -0.00000 -0.00000 -1.03738 D63 1.85868 0.00000 0.00000 0.00000 0.00000 1.85868 D64 -1.28543 0.00001 0.00000 0.00001 0.00001 -1.28542 D65 -2.26144 0.00000 0.00000 0.00000 0.00000 -2.26143 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0.00001 0.02051 D103 0.00790 -0.00000 0.00000 -0.00000 -0.00000 0.00790 D104 -3.12078 -0.00000 0.00000 -0.00000 -0.00000 -3.12078 D105 3.13575 -0.00001 0.00000 -0.00001 -0.00001 3.13573 D106 -0.00345 -0.00000 0.00000 -0.00000 -0.00000 -0.00346 D107 -0.00615 -0.00000 0.00000 -0.00000 -0.00000 -0.00615 D108 3.13784 0.00000 0.00000 0.00001 0.00001 3.13784 D109 -0.00435 0.00000 0.00000 0.00000 0.00000 -0.00435 D110 -3.13952 0.00000 0.00000 0.00000 0.00000 -3.13952 D111 3.12449 0.00001 0.00000 0.00001 0.00001 3.12450 D112 -0.01068 0.00000 0.00000 0.00000 0.00000 -0.01067 D113 0.00090 0.00000 0.00000 0.00001 0.00001 0.00091 D114 -3.13918 0.00001 0.00000 0.00001 0.00001 -3.13918 D115 3.14007 -0.00000 0.00000 -0.00000 -0.00000 3.14006 D116 -0.00002 -0.00000 0.00000 -0.00000 -0.00000 -0.00002 D117 -0.00101 -0.00000 0.00000 -0.00000 -0.00000 -0.00101 D118 -3.13944 -0.00001 0.00000 -0.00001 -0.00001 -3.13945 D119 3.13419 0.00000 0.00000 0.00000 0.00000 3.13419 D120 -0.00424 -0.00000 0.00000 -0.00000 -0.00000 -0.00425 D121 0.00273 -0.00000 0.00000 -0.00000 -0.00000 0.00272 D122 3.14116 0.00000 0.00000 0.00000 0.00000 3.14116 D123 -3.14037 -0.00000 0.00000 -0.00000 -0.00000 -3.14037 D124 -0.00193 0.00000 0.00000 0.00000 0.00000 -0.00193 Item Value Threshold Converged? Maximum Force 0.041057 0.000002 NO RMS Force 0.002547 0.000001 NO Maximum Displacement 0.044472 0.000006 NO RMS Displacement 0.003141 0.000004 NO Predicted change in Energy=-1.973001D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.755773 -1.548823 2.613648 2 9 0 -3.556139 -0.926119 1.739932 3 9 0 -6.937755 -0.987447 -1.493429 4 8 0 -0.783457 0.308490 -1.220591 5 7 0 -2.204204 2.003408 0.787682 6 7 0 1.569213 -1.037238 0.239454 7 7 0 -1.993096 2.744431 -0.319542 8 7 0 -3.829471 3.466052 0.770300 9 7 0 8.687459 0.772374 -1.731897 10 6 0 -1.506566 -0.179227 -0.116669 11 6 0 -0.866977 -1.538124 0.288885 12 6 0 -1.388264 0.832720 1.048362 13 6 0 -2.976075 -0.397481 -0.489952 14 6 0 -0.779648 -2.487447 -0.908753 15 6 0 0.498437 -1.349516 0.899089 16 6 0 -3.934702 -0.765324 0.452159 17 6 0 -3.419654 -0.236504 -1.803204 18 6 0 2.668346 -0.931180 1.068002 19 6 0 -5.269864 -0.969742 0.151240 20 6 0 -4.751127 -0.432534 -2.158859 21 6 0 -3.307963 2.436474 1.415740 22 6 0 2.414376 -1.170788 2.391020 23 6 0 -5.651478 -0.795871 -1.170554 24 6 0 3.973124 -0.573684 0.480152 25 6 0 -2.991624 3.610247 -0.285300 26 6 0 5.156358 -0.654526 1.226379 27 6 0 4.033918 -0.144385 -0.851809 28 6 0 6.373276 -0.306525 0.662293 29 6 0 5.246590 0.204408 -1.427070 30 6 0 6.419804 0.125198 -0.668862 31 6 0 7.680244 0.484974 -1.259872 32 1 0 -1.519462 -1.972003 1.053925 33 1 0 -0.343808 1.142611 1.133513 34 1 0 -1.719501 0.404281 1.994237 35 1 0 -0.118668 -2.066315 -1.666937 36 1 0 -1.768402 -2.645301 -1.345436 37 1 0 -0.380661 -3.452892 -0.590552 38 1 0 -1.021794 1.245074 -1.336272 39 1 0 -2.693563 0.041217 -2.558166 40 1 0 -5.980491 -1.251049 0.918064 41 1 0 -5.092732 -0.308515 -3.179264 42 1 0 -3.678281 1.980317 2.323340 43 1 0 3.093260 -1.139415 3.230213 44 1 0 -3.111781 4.369471 -1.044584 45 1 0 5.133087 -1.002970 2.253178 46 1 0 3.117304 -0.086497 -1.426798 47 1 0 7.287107 -0.372069 1.241872 48 1 0 5.291129 0.538577 -2.457532 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.443391 0.000000 3 F 8.739199 4.679072 0.000000 4 O 4.529926 4.239897 6.295179 0.000000 5 N 4.971314 3.364022 6.046089 2.987379 0.000000 6 N 2.561289 5.341630 8.681812 3.078599 4.876962 7 N 5.881489 4.489708 6.305123 2.865122 1.348936 8 N 7.040694 4.506226 5.883838 4.817888 2.186578 9 N 9.337202 12.839165 15.725812 9.496045 11.246868 10 C 3.801131 2.864536 5.660963 1.406911 2.463421 11 C 2.835128 3.116357 6.350924 2.386520 3.818301 12 C 3.566337 2.876016 6.369503 2.405984 1.450594 13 C 4.988448 2.363963 4.129157 2.416568 2.827084 14 C 3.955482 4.142726 6.365071 2.813276 5.007498 15 C 1.745182 4.162436 7.819986 2.980819 4.307990 16 C 5.223644 1.351860 3.585106 3.725790 3.282236 17 C 6.218115 3.612203 3.610666 2.754268 3.634174 18 C 2.535437 6.260650 9.941895 4.323122 5.694921 19 C 6.535066 2.337242 2.342458 4.862474 4.317749 20 C 7.372169 4.107578 2.352034 4.143896 4.593772 21 C 5.816488 3.387289 5.775975 4.225126 1.341748 22 C 1.715645 6.010893 10.128422 5.045606 5.829022 23 C 7.479304 3.588640 1.339947 4.991968 4.853282 24 C 3.981714 7.642059 11.095653 5.127945 6.700400 25 C 7.004490 4.999886 6.178213 4.080731 2.086445 26 C 4.699939 8.731844 12.400636 6.495881 7.838044 27 C 4.972733 8.058362 11.022705 4.852648 6.798169 28 C 6.075148 10.006922 13.501642 7.425788 8.883956 29 C 6.290362 9.423165 12.242679 6.034479 7.978462 30 C 6.757104 10.316346 13.429157 7.226684 8.945541 31 C 8.190774 11.715217 14.693824 8.465632 10.207860 32 H 2.790790 2.390091 6.067641 3.303904 4.042729 33 H 3.262467 3.868651 7.410675 2.535913 2.078856 34 H 3.213296 2.282077 6.428911 3.349698 2.061048 35 H 4.399528 4.972224 6.906085 2.506166 5.190112 36 H 4.821626 3.958673 5.430708 3.116181 5.133285 37 H 3.896647 4.679679 7.063221 3.834995 5.915746 38 H 5.154365 4.538725 6.325144 0.973333 2.546438 39 H 6.416682 4.489257 4.494995 2.347136 3.909523 40 H 6.952765 2.580413 2.607900 5.832253 4.986867 41 H 8.324735 5.190477 2.589807 4.773567 5.424505 42 H 5.674499 2.966927 5.830911 4.871802 2.128774 43 H 2.451859 6.817693 11.088605 6.077419 6.626192 44 H 7.960330 5.999522 6.598189 4.684404 3.127164 45 H 4.425920 8.704710 12.638929 6.985162 8.063610 46 H 4.903104 7.434245 10.095562 3.926127 6.131074 47 H 6.776787 10.868809 14.498526 8.465275 9.794598 48 H 7.116429 9.901424 12.361386 6.203512 8.298022 6 7 8 9 10 6 N 0.000000 7 N 5.225279 0.000000 8 N 7.050334 2.254055 0.000000 9 N 7.604627 10.952534 13.045705 0.000000 10 C 3.213008 2.970799 4.412557 10.364972 0.000000 11 C 2.487639 4.469743 5.835230 10.035397 1.555683 12 C 3.591343 2.427267 3.601562 10.452448 1.547685 13 C 4.647683 3.296497 4.152518 11.787663 1.531807 14 C 2.989755 5.402978 6.896723 10.046398 2.546308 15 C 1.295838 4.945018 6.475884 8.859152 2.534043 16 C 5.514731 4.084572 4.244624 12.901688 2.561819 17 C 5.449993 3.622470 4.527670 12.149284 2.550998 18 C 1.380519 6.096264 7.851491 6.853557 4.404403 19 C 6.839979 4.975332 4.704704 14.191125 3.854751 20 C 6.787067 4.591615 4.962700 13.499248 3.842120 21 C 6.102227 2.198844 1.322345 12.512673 3.526358 22 C 2.315464 6.488598 7.944347 7.754088 4.758727 23 C 7.361029 5.161561 5.024998 14.435359 4.321021 24 C 2.460001 6.873513 8.791140 5.378660 5.526192 25 C 6.532665 1.322069 1.355386 12.105665 4.073567 26 C 3.740067 8.065822 9.896075 4.822459 6.813534 27 C 2.839509 6.704734 8.803373 4.823945 5.589150 28 C 4.877680 8.959270 10.878421 3.500230 7.919273 29 C 4.223990 7.751864 9.891494 3.500726 6.889807 30 C 5.069963 8.818123 10.875666 2.586724 7.951410 31 C 6.473778 9.978119 12.061590 1.148864 9.281462 32 H 3.328222 4.935129 5.915153 10.930400 2.141146 33 H 3.034918 2.719807 4.204777 9.482164 2.159216 34 H 3.996609 3.302231 3.914644 11.060036 2.200397 35 H 2.746319 5.335938 7.093467 9.252580 2.809038 36 H 4.029568 5.491098 6.787708 11.007038 2.767661 37 H 3.213456 6.409384 7.849713 10.069078 3.494153 38 H 3.795415 2.055538 4.153726 9.728800 1.936768 39 H 5.211622 3.579030 4.909019 11.434377 2.723686 40 H 7.583156 5.778828 5.186499 15.042117 4.715452 41 H 7.523309 5.206364 5.607338 13.898088 4.717711 42 H 6.401906 3.226227 2.154577 13.069644 3.915816 43 H 3.358244 7.318199 8.670969 7.718325 5.769053 44 H 7.265877 2.101880 2.150592 12.354496 4.912067 45 H 4.093587 8.452478 10.124155 5.627275 7.097866 46 H 2.465135 5.946122 8.105895 5.644233 4.806788 47 H 5.843082 9.913262 11.769956 3.480522 8.900084 48 H 4.858970 7.905488 10.108133 3.480842 7.225202 11 12 13 14 15 11 C 0.000000 12 C 2.543510 0.000000 13 C 2.521101 2.530010 0.000000 14 C 1.530744 3.901823 3.060661 0.000000 15 C 1.507407 2.888611 3.861093 2.489313 0.000000 16 C 3.167777 3.064889 1.393502 3.843456 4.493745 17 C 3.547846 3.660767 1.395459 3.582795 4.888008 18 C 3.670683 4.423552 5.879757 4.268278 2.216313 19 C 4.441556 4.372701 2.449506 4.856856 5.828963 20 C 4.722331 4.816221 2.436655 4.643068 6.144089 21 C 4.798504 2.528288 3.431197 6.003386 5.393453 22 C 3.914228 4.502982 6.160760 4.777435 2.434877 23 C 5.056912 5.074533 2.789214 5.163787 6.512403 24 C 4.938958 5.571832 7.018797 5.308521 3.584812 25 C 5.599065 3.473338 4.012979 6.516395 6.179203 26 C 6.159562 6.713841 8.315547 6.569213 4.720843 27 C 5.221346 5.827988 7.023887 5.353839 4.125240 28 C 7.353742 7.854198 9.420525 7.641265 5.971402 29 C 6.584575 7.109419 8.297752 6.620445 5.510958 30 C 7.535323 8.025918 9.412106 7.662609 6.300463 31 C 8.918887 9.364118 10.720477 8.973758 7.720415 32 H 1.095114 2.807796 2.642802 2.159887 2.117400 33 H 2.858922 1.092781 3.454902 4.187854 2.641028 34 H 2.721757 1.089935 2.897067 4.203899 3.032228 35 H 2.159674 4.170027 3.512133 1.090454 2.734795 36 H 2.170119 4.239269 2.691286 1.092358 3.443183 37 H 2.162464 4.697635 4.010216 1.092028 2.723239 38 H 3.226654 2.447615 2.689509 3.764721 3.746977 39 H 3.733154 3.916290 2.133021 3.574601 4.906691 40 H 5.160069 5.044564 3.426019 5.649311 6.479704 41 H 5.603304 5.735706 3.423529 5.339069 6.998415 42 H 4.941848 2.861245 3.749883 6.229720 5.528223 43 H 4.949126 5.360396 7.157298 5.826461 3.494480 44 H 6.458867 4.456405 4.801027 7.243937 7.036928 45 H 6.336055 6.881086 8.581951 6.867453 4.840829 46 H 4.574416 5.222214 6.172816 4.606427 3.723363 47 H 8.291981 8.760766 10.408302 8.612349 6.867237 48 H 7.055336 7.549312 8.549517 6.957720 6.148308 16 17 18 19 20 16 C 0.000000 17 C 2.373096 0.000000 18 C 6.633778 6.766842 0.000000 19 C 1.383835 2.789402 7.991065 0.000000 20 C 2.755851 1.392027 8.106162 2.427805 0.000000 21 C 3.401882 4.185557 6.868645 4.129204 4.805381 22 C 6.650893 7.245710 1.368317 8.006534 8.520027 23 C 2.362509 2.386247 8.616781 1.386723 1.385421 24 C 7.910197 7.744713 1.475065 9.257315 9.115748 25 C 4.536393 4.157491 7.381818 5.133931 4.790632 26 C 9.124640 9.105004 2.508351 10.486248 10.472220 27 C 8.098444 7.514610 2.483849 9.394024 8.886418 28 C 10.320322 10.098765 3.779060 11.673206 11.477244 29 C 9.421677 8.685602 3.763281 10.698856 10.044679 30 C 10.453014 9.911231 4.266856 11.769443 11.283655 31 C 11.806830 11.136583 5.704700 13.107735 12.497559 32 H 2.766149 3.845240 4.315235 3.985585 4.809949 33 H 4.122981 4.470692 3.657591 5.449121 5.722347 34 H 2.941614 4.209713 4.679164 4.229616 5.209532 35 H 4.554696 3.776677 4.066432 5.571631 4.936690 36 H 3.385043 2.956093 5.333632 4.160261 3.801926 37 H 4.576185 4.588154 4.290254 5.533588 5.539235 38 H 3.965504 2.857068 4.912611 5.016394 4.171205 39 H 3.354548 1.083654 6.545588 3.873016 2.148827 40 H 2.153660 3.872013 8.656049 1.082656 3.413028 41 H 3.838873 2.167468 8.869122 3.400126 1.083191 42 H 3.332508 4.691433 7.094530 3.994246 5.202206 43 H 7.566358 8.280615 2.213385 8.913513 9.543385 44 H 5.411428 4.678172 8.122179 5.881710 5.195028 45 H 9.247969 9.496898 2.735825 10.613229 10.839241 46 H 7.329534 6.549505 2.671905 8.579914 7.909986 47 H 11.256433 11.132187 4.655726 12.618408 12.509505 48 H 9.761271 8.769643 4.633418 10.982500 10.093522 21 22 23 24 25 21 C 0.000000 22 C 6.834375 0.000000 23 C 4.756998 8.825156 0.000000 24 C 7.934142 2.537251 9.767659 0.000000 25 C 2.090777 7.697131 5.222295 8.160815 0.000000 26 C 9.013039 3.023471 11.071341 1.401225 9.320036 27 C 8.105913 3.767275 9.712513 1.400755 7.986014 28 C 10.090496 4.405489 12.173475 2.421834 10.195115 29 C 9.286769 4.948779 10.946883 2.421702 8.987299 30 C 10.213570 5.204412 12.116761 2.791937 10.043289 31 C 11.476408 6.618151 13.393406 4.229796 11.162700 32 H 4.771197 4.231413 4.837887 5.696755 5.926407 33 H 3.246529 3.813230 6.102277 4.691317 3.887568 34 H 2.643421 4.441534 5.188131 5.971169 4.134344 35 H 6.320571 4.866754 5.698457 4.855996 6.510465 36 H 5.984879 5.799218 4.304562 6.370989 6.461581 37 H 6.875968 4.680812 5.931077 5.328385 7.536460 38 H 3.770885 5.615725 5.062301 5.617516 3.252509 39 H 4.680457 7.214877 3.372750 7.352156 4.241784 40 H 4.581257 8.523488 2.162814 9.986243 5.832119 41 H 5.642201 9.387666 2.141175 9.780153 5.305316 42 H 1.081181 6.859629 4.879346 8.274313 3.151693 43 H 7.553473 1.079867 9.795673 2.942286 8.481977 44 H 3.134990 8.546126 5.757315 8.772428 1.080450 45 H 9.153272 2.727370 11.316875 2.161809 9.681764 46 H 7.465217 4.030574 8.801160 2.146214 7.231040 47 H 10.962374 5.069714 13.168386 3.406369 11.128495 48 H 9.620220 5.891188 11.098546 3.406501 9.097129 26 27 28 29 30 26 C 0.000000 27 C 2.416399 0.000000 28 C 1.385708 2.791307 0.000000 29 C 2.790467 1.386779 2.428150 0.000000 30 C 2.407531 2.408028 1.400187 1.399137 0.000000 31 C 3.721546 3.722674 2.455474 2.455472 1.437859 32 H 6.806766 6.149149 8.076045 7.528052 8.390363 33 H 5.787068 4.976178 6.887762 6.220077 7.073198 34 H 6.999151 6.442270 8.232397 7.763487 8.568446 35 H 6.179832 4.647818 7.118111 5.830928 6.967819 36 H 7.650472 6.337599 8.705618 7.572161 8.670648 37 H 6.464570 5.522950 7.555456 6.763251 7.684737 38 H 6.953073 5.265503 7.815931 6.354830 7.554928 39 H 8.742317 6.942989 9.628076 8.021973 9.307523 40 H 11.157075 10.229641 12.392462 11.561374 12.576952 41 H 11.161240 9.420176 12.092432 10.499279 11.791044 42 H 9.284210 8.606622 10.441384 9.842395 10.694206 43 H 2.916649 4.305558 4.248108 5.304053 5.279008 44 H 9.937804 8.454175 10.711894 9.346466 10.440600 45 H 1.084560 3.403863 2.134015 3.874903 3.386255 46 H 3.394075 1.083578 3.874798 2.149066 3.394964 47 H 2.149445 3.875381 1.084110 3.408707 2.156477 48 H 3.874643 2.150666 3.408599 1.084207 2.155024 31 32 33 34 35 31 C 0.000000 32 H 9.799234 0.000000 33 H 8.399177 3.330062 0.000000 34 H 9.947409 2.563383 1.782837 0.000000 35 H 8.215704 3.061733 4.265022 4.697948 0.000000 36 H 9.954037 2.504444 4.745833 4.522805 1.777698 37 H 8.996275 2.488816 4.908401 4.832330 1.774778 38 H 8.735505 4.038602 2.563201 3.505142 3.448228 39 H 10.464146 4.298694 4.512528 4.669581 3.444716 40 H 13.941767 4.520953 6.127660 4.696201 6.458163 41 H 12.940734 5.784060 6.577088 6.217064 5.488016 42 H 12.003813 4.678969 3.638152 2.535550 6.705847 43 H 6.621172 5.167846 4.627875 5.203201 5.929393 44 H 11.471856 6.866842 4.776862 5.186098 7.124984 45 H 4.587320 6.828882 5.987783 7.000383 6.639196 46 H 4.601615 5.586477 4.477186 5.944664 3.801166 47 H 2.673537 8.952696 7.780544 9.071260 8.134933 48 H 2.673038 8.063343 6.709171 8.305735 6.056105 36 37 38 39 40 36 H 0.000000 37 H 1.774227 0.000000 38 H 3.961380 4.799795 0.000000 39 H 3.089338 4.629235 2.395227 0.000000 40 H 4.980870 6.203397 5.991773 4.955606 0.000000 41 H 4.458101 6.228335 4.731046 2.502816 4.297044 42 H 6.205150 6.991768 4.581513 5.344051 4.209121 43 H 6.843977 5.658493 6.593348 8.269616 9.364372 44 H 7.148581 8.297863 3.770277 4.604305 6.608459 45 H 7.954736 6.670107 7.471305 9.246394 11.196235 46 H 5.515816 4.926224 4.348955 5.921358 9.467019 47 H 9.688343 8.464272 8.848718 10.687603 13.300625 48 H 7.823734 7.182384 6.450532 8.000800 11.901548 41 42 43 44 45 41 H 0.000000 42 H 6.125200 0.000000 43 H 10.429874 7.510586 0.000000 44 H 5.510406 4.167960 9.334038 0.000000 45 H 11.600046 9.302963 2.265857 10.378642 0.000000 46 H 8.397924 8.032137 4.774617 7.668328 4.294825 47 H 13.145756 11.266899 4.704325 11.655340 2.461824 48 H 10.443325 10.265752 6.324297 9.342435 4.959045 46 47 48 46 H 0.000000 47 H 4.958891 0.000000 48 H 2.485688 4.301022 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2893626 0.0617532 0.0598703 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3108.1150856416 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : TetraHydroFuran, Eps= 7.425700 Eps(inf)= 1.974025 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-44069.chk" B after Tr= -0.000429 -0.000139 0.000227 Rot= 1.000000 0.000004 0.000012 0.000010 Ang= 0.00 deg. ExpMin= 1.17D-01 ExpMax= 2.19D+04 ExpMxC= 3.30D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 1009 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 1009 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= 41292300. Iteration 1 A*A^-1 deviation from unit magnitude is 4.11D-15 for 550. Iteration 1 A*A^-1 deviation from orthogonality is 2.16D-15 for 1344 232. Iteration 1 A^-1*A deviation from unit magnitude is 4.11D-15 for 550. Iteration 1 A^-1*A deviation from orthogonality is 2.79D-15 for 820 242. EnCoef did 1 forward-backward iterations Error on total polarization charges = 0.00945 SCF Done: E(RM062X) = -1794.87981390 A.U. after 10 cycles NFock= 10 Conv=0.79D-08 -V/T= 2.0070 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000022106 -0.000000902 -0.000004226 2 9 0.000000012 -0.000003144 -0.000000806 3 9 -0.000002231 0.000002376 0.000000168 4 8 -0.000000392 0.000003629 -0.000001046 5 7 0.000048677 0.000045970 0.000048747 6 7 -0.000003729 0.000006074 0.000005597 7 7 -0.000011714 -0.000007880 -0.000003061 8 7 -0.000002312 -0.000001283 0.000002925 9 7 0.020420173 0.005830457 -0.009571280 10 6 0.000008278 -0.000000842 -0.000005264 11 6 0.000004458 0.000010207 -0.000003621 12 6 -0.000016211 -0.000027801 -0.000014317 13 6 -0.000006104 0.000022857 0.000013422 14 6 0.000011157 0.000006033 -0.000004659 15 6 -0.000013168 -0.000035396 0.000024711 16 6 -0.000000536 0.000005375 0.000001596 17 6 0.000001337 -0.000008840 -0.000001446 18 6 0.000000911 -0.000036791 0.000019994 19 6 0.000000256 -0.000003575 -0.000000608 20 6 -0.000002162 0.000007782 0.000001891 21 6 -0.000029357 -0.000035364 -0.000028330 22 6 0.000001982 0.000024667 -0.000014116 23 6 0.000002513 -0.000004570 -0.000000496 24 6 0.000055054 0.000015004 -0.000032369 25 6 -0.000001068 -0.000000108 0.000004685 26 6 -0.000093796 -0.000020728 -0.000001009 27 6 -0.000058570 -0.000027071 0.000064917 28 6 0.000007153 0.000078272 -0.000239416 29 6 0.000210784 -0.000006945 0.000140582 30 6 -0.000510770 -0.000144494 0.000234115 31 6 -0.019982691 -0.005698519 0.009364905 32 1 -0.000017379 -0.000003198 -0.000017434 33 1 -0.000000960 0.000001763 0.000000037 34 1 0.000008473 -0.000005097 0.000001835 35 1 -0.000004688 0.000004499 -0.000004324 36 1 -0.000001866 -0.000005591 0.000001396 37 1 0.000005464 0.000002423 -0.000004423 38 1 -0.000007162 -0.000001952 -0.000003192 39 1 0.000000961 -0.000002017 0.000000279 40 1 -0.000000516 0.000001757 0.000000358 41 1 -0.000000085 -0.000000287 0.000000055 42 1 0.000014248 0.000012604 0.000016434 43 1 0.000000818 -0.000005229 -0.000005157 44 1 -0.000000283 0.000001244 0.000005901 45 1 -0.000011013 -0.000001985 0.000005240 46 1 -0.000008306 0.000002414 0.000006109 47 1 0.000006324 -0.000004273 -0.000000015 48 1 0.000000145 0.000008473 -0.000005287 ------------------------------------------------------------------- Cartesian Forces: Max 0.020420173 RMS 0.002716431 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.023292895 RMS 0.001445046 Search for a local minimum. Step number 110 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 11 12 13 14 15 16 17 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 63 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 -1 0 0 0 -1 0 0 -1 0 -1 -1 0 0 -1 0 -1 0 0 ITU= -1 -1 0 -1 0 0 -1 -1 0 0 -1 0 -1 -1 0 0 -1 0 0 -1 ITU= -1 -1 0 -1 0 0 -1 -1 0 -1 -1 0 0 0 0 0 -1 0 0 0 Use linear search instead of GDIIS. Skip linear search -- no minimum in search direction. Steepest descent instead of Quadratic search. Steepest descent step scaled to max of 0.05000. Iteration 1 RMS(Cart)= 0.00313549 RMS(Int)= 0.00000013 Iteration 2 RMS(Cart)= 0.00000031 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29792 -0.00001 0.00000 -0.00003 -0.00003 3.29789 R2 3.24210 0.00002 0.00000 0.00005 0.00005 3.24215 R3 2.55464 -0.00000 0.00000 -0.00000 -0.00000 2.55464 R4 2.53213 0.00000 0.00000 0.00000 0.00000 2.53214 R5 2.65868 0.00000 0.00000 0.00000 0.00000 2.65868 R6 1.83933 -0.00000 0.00000 -0.00000 -0.00000 1.83933 R7 2.54912 -0.00000 0.00000 -0.00000 -0.00000 2.54912 R8 2.74123 0.00000 0.00000 0.00001 0.00001 2.74123 R9 2.53554 -0.00000 0.00000 -0.00000 -0.00000 2.53554 R10 2.44878 0.00001 0.00000 0.00003 0.00003 2.44881 R11 2.60880 0.00001 0.00000 0.00002 0.00002 2.60883 R12 2.49835 0.00000 0.00000 0.00000 0.00000 2.49835 R13 2.49887 0.00000 0.00000 0.00000 0.00000 2.49887 R14 2.56131 -0.00000 0.00000 -0.00000 -0.00000 2.56131 R15 2.17104 0.02329 0.00000 0.05000 0.05000 2.22104 R16 2.93981 0.00000 0.00000 0.00000 0.00000 2.93982 R17 2.92470 -0.00000 0.00000 -0.00000 -0.00000 2.92470 R18 2.89470 0.00000 0.00000 0.00000 0.00000 2.89470 R19 2.89269 -0.00000 0.00000 -0.00000 -0.00000 2.89269 R20 2.84859 0.00000 0.00000 0.00000 0.00000 2.84859 R21 2.06947 0.00000 0.00000 0.00000 0.00000 2.06947 R22 2.06506 -0.00000 0.00000 -0.00000 -0.00000 2.06506 R23 2.05968 -0.00000 0.00000 -0.00000 -0.00000 2.05968 R24 2.63334 0.00000 0.00000 0.00000 0.00000 2.63334 R25 2.63703 -0.00000 0.00000 -0.00000 -0.00000 2.63703 R26 2.06066 -0.00000 0.00000 -0.00000 -0.00000 2.06066 R27 2.06426 0.00000 0.00000 0.00000 0.00000 2.06426 R28 2.06363 0.00000 0.00000 0.00000 0.00000 2.06363 R29 2.61507 0.00000 0.00000 0.00000 0.00000 2.61507 R30 2.63055 0.00000 0.00000 0.00000 0.00000 2.63055 R31 2.04781 0.00000 0.00000 0.00000 0.00000 2.04781 R32 2.58574 -0.00001 0.00000 -0.00002 -0.00002 2.58573 R33 2.78747 0.00004 0.00000 0.00009 0.00009 2.78756 R34 2.62053 -0.00000 0.00000 -0.00000 -0.00000 2.62053 R35 2.04592 0.00000 0.00000 0.00000 0.00000 2.04592 R36 2.61807 -0.00000 0.00000 -0.00000 -0.00000 2.61807 R37 2.04693 0.00000 0.00000 0.00000 0.00000 2.04693 R38 2.04314 -0.00000 0.00000 -0.00000 -0.00000 2.04314 R39 2.04065 -0.00000 0.00000 -0.00001 -0.00001 2.04065 R40 2.64793 -0.00007 0.00000 -0.00015 -0.00015 2.64778 R41 2.64704 -0.00007 0.00000 -0.00015 -0.00015 2.64690 R42 2.04175 0.00000 0.00000 0.00000 0.00000 2.04175 R43 2.61861 0.00009 0.00000 0.00019 0.00019 2.61880 R44 2.04952 0.00001 0.00000 0.00002 0.00002 2.04954 R45 2.62063 0.00009 0.00000 0.00019 0.00019 2.62082 R46 2.04767 0.00000 0.00000 0.00001 0.00001 2.04767 R47 2.64597 -0.00017 0.00000 -0.00037 -0.00037 2.64560 R48 2.04867 0.00001 0.00000 0.00001 0.00001 2.04868 R49 2.64399 -0.00018 0.00000 -0.00038 -0.00038 2.64361 R50 2.04885 0.00001 0.00000 0.00001 0.00001 2.04887 R51 2.71716 0.00050 0.00000 0.00107 0.00107 2.71823 A1 1.56070 -0.00000 0.00000 -0.00001 -0.00001 1.56069 A2 1.87651 -0.00000 0.00000 -0.00000 -0.00000 1.87650 A3 2.09765 0.00000 0.00000 0.00000 0.00000 2.09765 A4 1.91309 -0.00000 0.00000 -0.00000 -0.00000 1.91309 A5 2.26410 -0.00000 0.00000 -0.00000 -0.00000 2.26410 A6 1.95077 0.00001 0.00000 0.00003 0.00003 1.95080 A7 1.79292 0.00000 0.00000 0.00000 0.00000 1.79292 A8 1.79178 -0.00000 0.00000 -0.00000 -0.00000 1.79177 A9 1.87135 0.00000 0.00000 0.00000 0.00000 1.87135 A10 1.90149 -0.00000 0.00000 -0.00000 -0.00000 1.90149 A11 1.92970 -0.00000 0.00000 -0.00000 -0.00000 1.92970 A12 1.92141 -0.00000 0.00000 -0.00000 -0.00000 1.92140 A13 1.91079 -0.00000 0.00000 -0.00000 -0.00000 1.91079 A14 1.92829 0.00000 0.00000 0.00001 0.00001 1.92830 A15 1.94037 -0.00000 0.00000 -0.00000 -0.00000 1.94036 A16 1.94834 0.00000 0.00000 0.00000 0.00000 1.94834 A17 1.85797 -0.00000 0.00000 -0.00000 -0.00000 1.85797 A18 1.92052 0.00000 0.00000 0.00000 0.00000 1.92052 A19 1.91225 -0.00000 0.00000 -0.00000 -0.00000 1.91225 A20 1.88228 -0.00000 0.00000 -0.00000 -0.00000 1.88228 A21 1.92774 0.00000 0.00000 0.00000 0.00000 1.92774 A22 1.89943 -0.00000 0.00000 -0.00000 -0.00000 1.89943 A23 1.87785 0.00000 0.00000 0.00000 0.00000 1.87785 A24 1.89350 -0.00000 0.00000 -0.00001 -0.00001 1.89349 A25 1.95305 0.00000 0.00000 0.00000 0.00000 1.95306 A26 1.91168 -0.00000 0.00000 -0.00000 -0.00000 1.91167 A27 2.13271 0.00000 0.00000 0.00000 0.00000 2.13272 A28 2.11512 -0.00000 0.00000 -0.00000 -0.00000 2.11512 A29 2.03535 -0.00000 0.00000 -0.00000 -0.00000 2.03535 A30 1.91671 -0.00000 0.00000 -0.00000 -0.00000 1.91671 A31 1.92917 0.00000 0.00000 0.00000 0.00000 1.92917 A32 1.91894 -0.00000 0.00000 -0.00000 -0.00000 1.91893 A33 1.90341 0.00000 0.00000 0.00000 0.00000 1.90342 A34 1.89923 0.00000 0.00000 0.00000 0.00000 1.89923 A35 1.89593 -0.00000 0.00000 -0.00000 -0.00000 1.89593 A36 1.98863 -0.00000 0.00000 -0.00001 -0.00001 1.98863 A37 2.11411 0.00000 0.00000 0.00000 0.00000 2.11411 A38 2.18044 0.00000 0.00000 0.00001 0.00001 2.18044 A39 2.07462 0.00000 0.00000 0.00000 0.00000 2.07463 A40 2.04852 -0.00000 0.00000 -0.00000 -0.00000 2.04852 A41 2.16001 0.00000 0.00000 0.00000 0.00000 2.16001 A42 2.12733 0.00000 0.00000 0.00000 0.00000 2.12733 A43 2.06260 -0.00000 0.00000 -0.00000 -0.00000 2.06260 A44 2.09322 0.00000 0.00000 0.00000 0.00000 2.09322 A45 2.00322 -0.00002 0.00000 -0.00004 -0.00004 2.00318 A46 2.07567 0.00001 0.00000 0.00003 0.00003 2.07570 A47 2.20427 0.00001 0.00000 0.00001 0.00001 2.20429 A48 2.04234 0.00000 0.00000 0.00000 0.00000 2.04234 A49 2.11490 0.00000 0.00000 0.00000 0.00000 2.11490 A50 2.12594 -0.00000 0.00000 -0.00000 -0.00000 2.12594 A51 2.06721 0.00000 0.00000 0.00000 0.00000 2.06721 A52 2.12494 0.00000 0.00000 0.00000 0.00000 2.12494 A53 2.09104 -0.00000 0.00000 -0.00000 -0.00000 2.09104 A54 1.92544 0.00000 0.00000 0.00000 0.00000 1.92544 A55 2.13948 -0.00000 0.00000 -0.00000 -0.00000 2.13948 A56 2.21825 -0.00000 0.00000 -0.00000 -0.00000 2.21825 A57 1.92143 0.00001 0.00000 0.00002 0.00002 1.92145 A58 2.10986 -0.00000 0.00000 -0.00001 -0.00001 2.10985 A59 2.25187 -0.00001 0.00000 -0.00002 -0.00002 2.25185 A60 2.06681 0.00000 0.00000 0.00000 0.00000 2.06681 A61 2.08225 0.00000 0.00000 0.00000 0.00000 2.08225 A62 2.13412 -0.00000 0.00000 -0.00000 -0.00000 2.13412 A63 2.11850 0.00002 0.00000 0.00004 0.00004 2.11854 A64 2.08475 0.00003 0.00000 0.00007 0.00007 2.08481 A65 2.07994 -0.00005 0.00000 -0.00011 -0.00011 2.07983 A66 2.00136 -0.00000 0.00000 -0.00000 -0.00000 2.00136 A67 2.12467 0.00000 0.00000 0.00000 0.00000 2.12467 A68 2.15715 0.00000 0.00000 0.00000 0.00000 2.15715 A69 2.10632 -0.00001 0.00000 -0.00001 -0.00001 2.10631 A70 2.09972 -0.00001 0.00000 -0.00002 -0.00002 2.09971 A71 2.07707 0.00001 0.00000 0.00003 0.00003 2.07710 A72 2.10538 -0.00001 0.00000 -0.00001 -0.00001 2.10536 A73 2.07629 -0.00001 0.00000 -0.00001 -0.00001 2.07627 A74 2.10152 0.00001 0.00000 0.00003 0.00003 2.10155 A75 2.08704 0.00005 0.00000 0.00011 0.00011 2.08716 A76 2.10301 -0.00003 0.00000 -0.00005 -0.00005 2.10296 A77 2.09311 -0.00003 0.00000 -0.00006 -0.00006 2.09305 A78 2.08773 0.00005 0.00000 0.00011 0.00011 2.08785 A79 2.10331 -0.00003 0.00000 -0.00005 -0.00005 2.10325 A80 2.09215 -0.00003 0.00000 -0.00006 -0.00006 2.09209 A81 2.09993 -0.00004 0.00000 -0.00009 -0.00009 2.09984 A82 2.09099 0.00002 0.00000 0.00005 0.00005 2.09104 A83 2.09226 0.00002 0.00000 0.00004 0.00004 2.09230 A84 3.14139 0.00000 0.00000 0.00000 0.00000 3.14139 A85 3.14161 -0.00000 0.00000 -0.00000 -0.00000 3.14161 D1 0.00643 -0.00000 0.00000 -0.00001 -0.00001 0.00643 D2 -3.13740 0.00001 0.00000 0.00001 0.00001 -3.13739 D3 -0.00631 0.00000 0.00000 0.00000 0.00000 -0.00631 D4 3.12712 -0.00000 0.00000 -0.00001 -0.00001 3.12711 D5 -2.89387 -0.00000 0.00000 -0.00001 -0.00001 -2.89388 D6 -0.81489 -0.00001 0.00000 -0.00001 -0.00001 -0.81490 D7 1.30738 -0.00000 0.00000 -0.00001 -0.00001 1.30737 D8 3.03023 -0.00001 0.00000 -0.00002 -0.00002 3.03021 D9 0.01408 0.00000 0.00000 0.00001 0.00001 0.01408 D10 -1.02212 0.00001 0.00000 0.00003 0.00003 -1.02209 D11 1.05477 0.00001 0.00000 0.00002 0.00002 1.05480 D12 3.12472 0.00001 0.00000 0.00002 0.00002 3.12474 D13 1.96564 -0.00000 0.00000 -0.00001 -0.00001 1.96564 D14 -2.24065 -0.00001 0.00000 -0.00001 -0.00001 -2.24066 D15 -0.17071 -0.00001 0.00000 -0.00002 -0.00002 -0.17072 D16 -0.01989 -0.00000 0.00000 -0.00001 -0.00001 -0.01990 D17 3.12769 0.00001 0.00000 0.00002 0.00002 3.12770 D18 -3.02041 0.00001 0.00000 0.00002 0.00002 -3.02039 D19 0.12717 0.00002 0.00000 0.00005 0.00005 0.12722 D20 -0.00458 0.00000 0.00000 0.00000 0.00000 -0.00457 D21 3.13936 -0.00001 0.00000 -0.00001 -0.00001 3.13934 D22 -0.00050 -0.00000 0.00000 -0.00000 -0.00000 -0.00050 D23 -3.13578 0.00001 0.00000 0.00003 0.00003 -3.13575 D24 -0.00412 -0.00000 0.00000 -0.00000 -0.00000 -0.00412 D25 3.13217 -0.00000 0.00000 -0.00000 -0.00000 3.13216 D26 0.01602 0.00000 0.00000 0.00001 0.00001 0.01603 D27 -3.13189 -0.00001 0.00000 -0.00002 -0.00002 -3.13191 D28 -0.00729 -0.00000 0.00000 -0.00000 -0.00000 -0.00730 D29 3.13971 -0.00000 0.00000 -0.00000 -0.00000 3.13971 D30 -0.92623 0.00001 0.00000 0.00003 0.00003 -0.92620 D31 1.22561 0.00001 0.00000 0.00003 0.00003 1.22564 D32 -3.00778 0.00001 0.00000 0.00003 0.00003 -3.00775 D33 -2.99234 0.00001 0.00000 0.00003 0.00003 -2.99231 D34 -0.84050 0.00001 0.00000 0.00003 0.00003 -0.84047 D35 1.20929 0.00001 0.00000 0.00003 0.00003 1.20932 D36 1.16782 0.00001 0.00000 0.00002 0.00002 1.16784 D37 -2.96352 0.00001 0.00000 0.00003 0.00003 -2.96350 D38 -0.91373 0.00001 0.00000 0.00003 0.00003 -0.91371 D39 1.29054 0.00000 0.00000 0.00000 0.00000 1.29055 D40 -0.78995 0.00000 0.00000 0.00001 0.00001 -0.78995 D41 -2.90102 0.00001 0.00000 0.00001 0.00001 -2.90101 D42 -2.94516 0.00000 0.00000 0.00000 0.00000 -2.94516 D43 1.25753 0.00000 0.00000 0.00001 0.00001 1.25754 D44 -0.85354 0.00001 0.00000 0.00001 0.00001 -0.85353 D45 -0.83259 0.00000 0.00000 0.00000 0.00000 -0.83258 D46 -2.91308 0.00000 0.00000 0.00001 0.00001 -2.91307 D47 1.25904 0.00001 0.00000 0.00001 0.00001 1.25905 D48 -3.04224 0.00001 0.00000 0.00002 0.00002 -3.04223 D49 0.10052 0.00001 0.00000 0.00003 0.00003 0.10055 D50 1.18301 0.00001 0.00000 0.00002 0.00002 1.18302 D51 -1.95741 0.00001 0.00000 0.00003 0.00003 -1.95739 D52 -0.93587 0.00001 0.00000 0.00002 0.00002 -0.93585 D53 2.20690 0.00001 0.00000 0.00003 0.00003 2.20692 D54 1.10772 -0.00000 0.00000 -0.00001 -0.00001 1.10771 D55 -0.99317 -0.00000 0.00000 -0.00001 -0.00001 -0.99318 D56 -3.08619 -0.00000 0.00000 -0.00001 -0.00001 -3.08620 D57 -1.05998 -0.00000 0.00000 -0.00001 -0.00001 -1.05999 D58 3.12232 -0.00001 0.00000 -0.00001 -0.00001 3.12231 D59 1.02930 -0.00000 0.00000 -0.00001 -0.00001 1.02929 D60 -3.12666 -0.00000 0.00000 -0.00001 -0.00001 -3.12667 D61 1.05564 -0.00001 0.00000 -0.00001 -0.00001 1.05563 D62 -1.03738 -0.00000 0.00000 -0.00001 -0.00001 -1.03739 D63 1.85868 0.00000 0.00000 0.00000 0.00000 1.85868 D64 -1.28542 0.00001 0.00000 0.00002 0.00002 -1.28539 D65 -2.26143 0.00000 0.00000 0.00000 0.00000 -2.26143 D66 0.87766 0.00001 0.00000 0.00002 0.00002 0.87768 D67 -0.17640 0.00000 0.00000 0.00000 0.00000 -0.17640 D68 2.96269 0.00001 0.00000 0.00002 0.00002 2.96271 D69 0.00781 0.00000 0.00000 0.00001 0.00001 0.00781 D70 3.14063 0.00000 0.00000 0.00000 0.00000 3.14063 D71 -3.13491 -0.00000 0.00000 -0.00000 -0.00000 -3.13491 D72 -0.00209 -0.00000 0.00000 -0.00000 -0.00000 -0.00209 D73 3.14031 -0.00000 0.00000 -0.00001 -0.00001 3.14030 D74 0.00770 0.00000 0.00000 0.00000 0.00000 0.00770 D75 -0.00017 0.00000 0.00000 0.00000 0.00000 -0.00017 D76 -3.13278 0.00000 0.00000 0.00001 0.00001 -3.13277 D77 3.13574 0.00000 0.00000 0.00000 0.00000 3.13574 D78 -0.00403 0.00000 0.00000 0.00000 0.00000 -0.00403 D79 0.00280 0.00000 0.00000 0.00000 0.00000 0.00281 D80 -3.13697 0.00000 0.00000 0.00000 0.00000 -3.13697 D81 0.00154 -0.00000 0.00000 -0.00000 -0.00000 0.00154 D82 -3.13985 0.00000 0.00000 0.00000 0.00000 -3.13984 D83 3.13400 -0.00000 0.00000 -0.00001 -0.00001 3.13399 D84 -0.00740 -0.00000 0.00000 -0.00000 -0.00000 -0.00740 D85 0.00530 -0.00000 0.00000 -0.00000 -0.00000 0.00529 D86 -3.12728 0.00000 0.00000 0.00001 0.00001 -3.12727 D87 3.14003 -0.00001 0.00000 -0.00003 -0.00003 3.14000 D88 0.00745 -0.00001 0.00000 -0.00002 -0.00002 0.00743 D89 -2.96530 0.00000 0.00000 0.00000 0.00000 -2.96530 D90 0.17599 0.00001 0.00000 0.00002 0.00002 0.17601 D91 0.18341 0.00002 0.00000 0.00004 0.00004 0.18344 D92 -2.95849 0.00003 0.00000 0.00005 0.00005 -2.95843 D93 3.14090 0.00000 0.00000 0.00000 0.00000 3.14090 D94 -0.00129 -0.00000 0.00000 -0.00000 -0.00000 -0.00129 D95 -0.00252 -0.00000 0.00000 -0.00000 -0.00000 -0.00252 D96 3.13847 -0.00000 0.00000 -0.00000 -0.00000 3.13847 D97 3.14020 -0.00000 0.00000 -0.00000 -0.00000 3.14020 D98 -0.00079 0.00000 0.00000 0.00000 0.00000 -0.00079 D99 -0.00159 -0.00000 0.00000 -0.00001 -0.00001 -0.00160 D100 3.14061 -0.00000 0.00000 -0.00000 -0.00000 3.14061 D101 -3.13400 0.00001 0.00000 0.00002 0.00002 -3.13398 D102 0.02051 0.00001 0.00000 0.00001 0.00001 0.02052 D103 0.00790 -0.00000 0.00000 -0.00000 -0.00000 0.00789 D104 -3.12078 -0.00000 0.00000 -0.00001 -0.00001 -3.12079 D105 3.13573 -0.00001 0.00000 -0.00002 -0.00002 3.13571 D106 -0.00346 -0.00000 0.00000 -0.00001 -0.00001 -0.00346 D107 -0.00615 -0.00000 0.00000 -0.00001 -0.00001 -0.00616 D108 3.13784 0.00000 0.00000 0.00001 0.00001 3.13785 D109 -0.00435 0.00000 0.00000 0.00001 0.00001 -0.00434 D110 -3.13952 0.00000 0.00000 0.00000 0.00000 -3.13951 D111 3.12450 0.00001 0.00000 0.00001 0.00001 3.12451 D112 -0.01067 0.00000 0.00000 0.00001 0.00001 -0.01067 D113 0.00091 0.00000 0.00000 0.00001 0.00001 0.00092 D114 -3.13918 0.00001 0.00000 0.00001 0.00001 -3.13916 D115 3.14006 -0.00000 0.00000 -0.00001 -0.00001 3.14006 D116 -0.00002 -0.00000 0.00000 -0.00000 -0.00000 -0.00002 D117 -0.00101 -0.00000 0.00000 -0.00000 -0.00000 -0.00101 D118 -3.13945 -0.00000 0.00000 -0.00001 -0.00001 -3.13946 D119 3.13419 0.00000 0.00000 0.00000 0.00000 3.13420 D120 -0.00425 -0.00000 0.00000 -0.00000 -0.00000 -0.00425 D121 0.00272 -0.00000 0.00000 -0.00000 -0.00000 0.00272 D122 3.14116 0.00000 0.00000 0.00000 0.00000 3.14116 D123 -3.14037 -0.00000 0.00000 -0.00001 -0.00001 -3.14038 D124 -0.00193 -0.00000 0.00000 -0.00000 -0.00000 -0.00193 Item Value Threshold Converged? Maximum Force 0.023293 0.000002 NO RMS Force 0.001445 0.000001 NO Maximum Displacement 0.044330 0.000006 NO RMS Displacement 0.003135 0.000004 NO Predicted change in Energy=-7.337038D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.754959 -1.549061 2.613926 2 9 0 -3.556834 -0.926015 1.739980 3 9 0 -6.938286 -0.987238 -1.493557 4 8 0 -0.783917 0.308302 -1.220453 5 7 0 -2.204628 2.003360 0.787740 6 7 0 1.568611 -1.037522 0.239801 7 7 0 -1.993455 2.744333 -0.319505 8 7 0 -3.829815 3.466096 0.770266 9 7 0 8.710917 0.778787 -1.742076 10 6 0 -1.507106 -0.179344 -0.116550 11 6 0 -0.867629 -1.538278 0.289062 12 6 0 -1.388779 0.832615 1.048468 13 6 0 -2.976613 -0.397505 -0.489896 14 6 0 -0.780281 -2.487616 -0.908563 15 6 0 0.497756 -1.349752 0.899360 16 6 0 -3.935316 -0.765244 0.452180 17 6 0 -3.420114 -0.236554 -1.803177 18 6 0 2.667716 -0.931508 1.068413 19 6 0 -5.270478 -0.969581 0.151199 20 6 0 -4.751583 -0.432506 -2.158894 21 6 0 -3.308382 2.436506 1.415751 22 6 0 2.413619 -1.171103 2.391400 23 6 0 -5.652010 -0.795739 -1.170622 24 6 0 3.972594 -0.574031 0.480648 25 6 0 -2.991934 3.610208 -0.285316 26 6 0 5.155733 -0.654910 1.226870 27 6 0 4.033588 -0.144694 -0.851211 28 6 0 6.372754 -0.306878 0.662780 29 6 0 5.246451 0.204100 -1.426308 30 6 0 6.419462 0.124852 -0.668161 31 6 0 7.680459 0.484767 -1.259280 32 1 0 -1.520195 -1.972109 1.054061 33 1 0 -0.344304 1.142433 1.133644 34 1 0 -1.720073 0.404218 1.994341 35 1 0 -0.119229 -2.066530 -1.666708 36 1 0 -1.769017 -2.645420 -1.345307 37 1 0 -0.381369 -3.453081 -0.590326 38 1 0 -1.022193 1.244896 -1.336166 39 1 0 -2.693961 0.041078 -2.558113 40 1 0 -5.981166 -1.250804 0.917998 41 1 0 -5.093124 -0.308511 -3.179324 42 1 0 -3.678738 1.980410 2.323366 43 1 0 3.092439 -1.139755 3.230641 44 1 0 -3.112029 4.369414 -1.044628 45 1 0 5.132402 -1.003388 2.253664 46 1 0 3.117045 -0.086732 -1.426310 47 1 0 7.286547 -0.372471 1.242426 48 1 0 5.291103 0.538324 -2.456755 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.443369 0.000000 3 F 8.739169 4.679073 0.000000 4 O 4.529944 4.239902 6.295178 0.000000 5 N 4.971297 3.363995 6.046116 2.987387 0.000000 6 N 2.561283 5.341644 8.681841 3.078632 4.876939 7 N 5.881498 4.489664 6.305107 2.865124 1.348935 8 N 7.040669 4.506163 5.883848 4.817896 2.186581 9 N 9.364342 12.865799 15.750498 9.520784 11.271587 10 C 3.801126 2.864543 5.660968 1.406913 2.463427 11 C 2.835119 3.116385 6.350926 2.386524 3.818304 12 C 3.566321 2.876010 6.369520 2.405985 1.450597 13 C 4.988429 2.363964 4.129161 2.416567 2.827095 14 C 3.955474 4.142779 6.365091 2.813263 5.007502 15 C 1.745168 4.162439 7.819987 2.980845 4.307981 16 C 5.223619 1.351859 3.585109 3.725791 3.282233 17 C 6.218095 3.612203 3.610668 2.754264 3.634209 18 C 2.535473 6.260675 9.941935 4.323171 5.694906 19 C 6.535037 2.337241 2.342460 4.862473 4.317754 20 C 7.372144 4.107578 2.352036 4.143892 4.593809 21 C 5.816451 3.387240 5.776011 4.225133 1.341747 22 C 1.715670 6.010884 10.128417 5.045628 5.828992 23 C 7.479275 3.588640 1.339949 4.991965 4.853306 24 C 3.981800 7.642127 11.095744 5.128027 6.700397 25 C 7.004488 4.999825 6.178191 4.080735 2.086447 26 C 4.700026 8.731873 12.400664 6.495892 7.837993 27 C 4.972808 8.058488 11.022908 4.852824 6.798208 28 C 6.075328 10.007018 13.501721 7.425830 8.883934 29 C 6.290514 9.423395 12.243023 6.034780 7.978591 30 C 6.757268 10.316489 13.429351 7.226850 8.945578 31 C 8.191504 11.715913 14.694536 8.466305 10.208396 32 H 2.790783 2.390125 6.067623 3.303906 4.042738 33 H 3.262476 3.868652 7.410687 2.535903 2.078858 34 H 3.213248 2.282085 6.428945 3.349700 2.061051 35 H 4.399524 4.972266 6.906113 2.506149 5.190107 36 H 4.821617 3.958742 5.430735 3.116165 5.133304 37 H 3.896635 4.679740 7.063241 3.834984 5.915749 38 H 5.154386 4.538715 6.325136 0.973332 2.546448 39 H 6.416664 4.489256 4.494998 2.347128 3.909569 40 H 6.952734 2.580412 2.607900 5.832253 4.986862 41 H 8.324709 5.190477 2.589807 4.773562 5.424551 42 H 5.674439 2.966902 5.830994 4.871815 2.128773 43 H 2.451874 6.817668 11.088587 6.077438 6.626150 44 H 7.960336 5.999455 6.598144 4.684405 3.127165 45 H 4.426009 8.704750 12.638965 6.985188 8.063589 46 H 4.903199 7.434410 10.095797 3.926313 6.131126 47 H 6.776948 10.868896 14.498601 8.465319 9.794576 48 H 7.116571 9.901659 12.361757 6.203807 8.298136 6 7 8 9 10 6 N 0.000000 7 N 5.225281 0.000000 8 N 7.050317 2.254055 0.000000 9 N 7.631471 10.975913 13.069180 0.000000 10 C 3.213019 2.970794 4.412556 10.390782 0.000000 11 C 2.487659 4.469742 5.835226 10.061951 1.555683 12 C 3.591310 2.427272 3.601566 10.478258 1.547685 13 C 4.647703 3.296480 4.152514 11.813128 1.531807 14 C 2.989784 5.402969 6.896725 10.072089 2.546307 15 C 1.295853 4.945027 6.475873 8.886162 2.534048 16 C 5.514749 4.084538 4.244590 12.927723 2.561823 17 C 5.450017 3.622475 4.527702 12.173601 2.550997 18 C 1.380532 6.096280 7.851479 6.880715 4.404432 19 C 6.840001 4.975299 4.704676 14.216916 3.854755 20 C 6.787093 4.591615 4.962735 13.523309 3.842121 21 C 6.102195 2.198842 1.322346 12.537283 3.526360 22 C 2.315440 6.488601 7.944316 7.780981 4.758727 23 C 7.361055 5.161544 5.025005 14.460269 4.321023 24 C 2.460074 6.873538 8.791137 5.405768 5.526259 25 C 6.532665 1.322070 1.355385 12.128306 4.073561 26 C 3.740072 8.065793 9.896022 4.848656 6.813542 27 C 2.839640 6.704807 8.803414 4.850141 5.589295 28 C 4.877760 8.959254 10.878387 3.525480 7.919332 29 C 4.224222 7.752034 9.891621 3.525975 6.890067 30 C 5.070134 8.818187 10.875692 2.613751 7.951559 31 C 6.474511 9.978649 12.062081 1.175323 9.282146 32 H 3.328242 4.935128 5.915147 10.957256 2.141146 33 H 3.034864 2.719821 4.204788 9.507841 2.159210 34 H 3.996557 3.302235 3.914648 11.086328 2.200400 35 H 2.746351 5.335924 7.093465 9.277553 2.809033 36 H 4.029600 5.491091 6.787722 11.032301 2.767666 37 H 3.213481 6.409376 7.849713 10.094796 3.494152 38 H 3.795441 2.055544 4.153737 9.752716 1.936767 39 H 5.211643 3.579059 4.909075 11.457809 2.723682 40 H 7.583177 5.778786 5.186451 15.068263 4.715456 41 H 7.523337 5.206378 5.607394 13.921188 4.717711 42 H 6.401861 3.226224 2.154578 13.094857 3.915828 43 H 3.358218 7.318196 8.670924 7.744419 5.769046 44 H 7.265886 2.101880 2.150592 12.375827 4.912058 45 H 4.093582 8.452482 10.124134 5.652244 7.097889 46 H 2.465274 5.946188 8.105948 5.669236 4.806955 47 H 5.843145 9.913250 11.769921 3.501640 8.900138 48 H 4.859182 7.905637 10.108247 3.501960 7.225458 11 12 13 14 15 11 C 0.000000 12 C 2.543506 0.000000 13 C 2.521101 2.530015 0.000000 14 C 1.530744 3.901816 3.060674 0.000000 15 C 1.507409 2.888593 3.861095 2.489317 0.000000 16 C 3.167790 3.064892 1.393503 3.843492 4.493746 17 C 3.547834 3.660782 1.395459 3.582783 4.888008 18 C 3.670725 4.423536 5.879791 4.268324 2.216355 19 C 4.441566 4.372710 2.449508 4.856892 5.828963 20 C 4.722321 4.816239 2.436657 4.643064 6.144088 21 C 4.798500 2.528288 3.431206 6.003391 5.393431 22 C 3.914234 4.502952 6.160757 4.777443 2.434877 23 C 5.056911 5.074548 2.789216 5.163804 6.512403 24 C 4.939052 5.571839 7.018875 5.308629 3.584907 25 C 5.599061 3.473343 4.012960 6.516387 6.179207 26 C 6.159603 6.713806 8.315564 6.569258 4.720891 27 C 5.221515 5.828033 7.024058 5.354055 4.125381 28 C 7.353853 7.854208 9.420592 7.641378 5.971529 29 C 6.584857 7.109558 8.298047 6.620793 5.511197 30 C 7.535514 8.025981 9.412273 7.662838 6.300649 31 C 8.919635 9.364709 10.721173 8.974530 7.721166 32 H 1.095115 2.807807 2.642790 2.159887 2.117401 33 H 2.858915 1.092781 3.454901 4.187832 2.641011 34 H 2.721751 1.089934 2.897083 4.203899 3.032187 35 H 2.159674 4.170010 3.512147 1.090454 2.734804 36 H 2.170122 4.239277 2.691308 1.092359 3.443189 37 H 2.162462 4.697627 4.010227 1.092029 2.723237 38 H 3.226657 2.447619 2.689501 3.764707 3.747002 39 H 3.733130 3.916307 2.133019 3.574561 4.906689 40 H 5.160084 5.044569 3.426021 5.649357 6.479705 41 H 5.603288 5.735727 3.423531 5.339052 6.998414 42 H 4.941851 2.861243 3.749920 6.229741 5.528189 43 H 4.949126 5.360358 7.157285 5.826466 3.494474 44 H 6.458861 4.456410 4.800998 7.243924 7.036938 45 H 6.336098 6.881075 8.581978 6.867491 4.840872 46 H 4.574616 5.222276 6.173016 4.606676 3.723525 47 H 8.292080 8.760772 10.408364 8.612451 6.867347 48 H 7.055619 7.549437 8.549821 6.958083 6.148537 16 17 18 19 20 16 C 0.000000 17 C 2.373095 0.000000 18 C 6.633809 6.766880 0.000000 19 C 1.383836 2.789402 7.991099 0.000000 20 C 2.755851 1.392028 8.106202 2.427804 0.000000 21 C 3.401870 4.185598 6.868617 4.129205 4.805429 22 C 6.650885 7.245709 1.368308 8.006526 8.520025 23 C 2.362511 2.386247 8.616818 1.386723 1.385420 24 C 7.910273 7.744797 1.475115 9.257396 9.115837 25 C 4.536347 4.157501 7.381829 5.133885 4.790636 26 C 9.124664 9.105018 2.508355 10.486275 10.472238 27 C 8.098601 7.514809 2.483875 9.394196 8.886624 28 C 10.320405 10.098819 3.779154 11.673292 11.477304 29 C 9.421953 8.685940 3.763391 10.699152 10.045030 30 C 10.453175 9.911414 4.266988 11.769615 11.283846 31 C 11.807534 11.137273 5.705399 13.108446 12.498254 32 H 2.766152 3.845212 4.315281 3.985580 4.809920 33 H 4.122983 4.470697 3.657560 5.449128 5.722355 34 H 2.941633 4.209735 4.679123 4.229642 5.209561 35 H 4.554729 3.776676 4.066476 5.571666 4.936697 36 H 3.385096 2.956078 5.333680 4.160312 3.801921 37 H 4.576224 4.588139 4.290299 5.533626 5.539227 38 H 3.965493 2.857065 4.912654 5.016382 4.171200 39 H 3.354547 1.083654 6.545624 3.873015 2.148828 40 H 2.153661 3.872013 8.656081 1.082656 3.413027 41 H 3.838873 2.167469 8.869162 3.400126 1.083191 42 H 3.332534 4.691500 7.094480 3.994294 5.202289 43 H 7.566337 8.280607 2.213366 8.913490 9.543373 44 H 5.411373 4.678168 8.122202 5.881647 5.195014 45 H 9.248003 9.496922 2.735812 10.613266 10.839268 46 H 7.329727 6.549727 2.671925 8.580123 7.910217 47 H 11.256508 11.132240 4.655793 12.618487 12.509563 48 H 9.761557 8.770000 4.633505 10.982813 10.093897 21 22 23 24 25 21 C 0.000000 22 C 6.834327 0.000000 23 C 4.757029 8.825150 0.000000 24 C 7.934126 2.537296 9.767746 0.000000 25 C 2.090777 7.697126 5.222273 8.160834 0.000000 26 C 9.012977 3.023537 11.071365 1.401144 9.320000 27 C 8.105938 3.767272 9.712708 1.400678 7.986080 28 C 10.090466 4.405651 12.173549 2.421840 10.195088 29 C 9.286878 4.948841 10.947215 2.421711 8.987459 30 C 10.213588 5.204536 12.116947 2.792018 10.043339 31 C 11.476920 6.618835 13.394114 4.230445 11.163197 32 H 4.771197 4.231427 4.837868 5.696855 5.926400 33 H 3.246532 3.813206 6.102286 4.691296 3.887584 34 H 2.643423 4.441475 5.188162 5.971155 4.134348 35 H 6.320568 4.866760 5.698481 4.856100 6.510455 36 H 5.984903 5.799228 4.304587 6.371097 6.461578 37 H 6.875971 4.680819 5.931093 5.328500 7.536453 38 H 3.770894 5.615747 5.062292 5.617581 3.252516 39 H 4.680511 7.214877 3.372751 7.352237 4.241825 40 H 4.581242 8.523478 2.162813 9.986323 5.832058 41 H 5.642263 9.387664 2.141174 9.780243 5.305340 42 H 1.081181 6.859554 4.879422 8.274277 3.151692 43 H 7.553408 1.079864 9.795655 2.942308 8.481963 44 H 3.134989 8.546134 5.757272 8.772457 1.080450 45 H 9.153239 2.727431 11.316908 2.161732 9.681762 46 H 7.465263 4.030581 8.801386 2.146140 7.231103 47 H 10.962341 5.069851 13.168456 3.406349 11.128472 48 H 9.620319 5.891236 11.098900 3.406485 9.097269 26 27 28 29 30 26 C 0.000000 27 C 2.416185 0.000000 28 C 1.385808 2.791088 0.000000 29 C 2.790248 1.386878 2.427746 0.000000 30 C 2.407526 2.408020 1.399992 1.398937 0.000000 31 C 3.722103 3.723226 2.455832 2.455824 1.438428 32 H 6.806826 6.149309 8.076183 7.528320 8.390557 33 H 5.787014 4.976171 6.887748 6.220158 7.073224 34 H 6.999105 6.442288 8.232409 7.763591 8.568488 35 H 6.179862 4.648051 7.118198 5.831301 6.968051 36 H 7.650516 6.337822 8.705725 7.572524 8.670879 37 H 6.464632 5.523163 7.555597 6.763593 7.684983 38 H 6.953071 5.265650 7.815947 6.355099 7.555062 39 H 8.742322 6.943194 9.628113 8.022325 9.307708 40 H 11.157106 10.229803 12.392557 11.561656 12.577119 41 H 11.161255 9.420394 12.092483 10.499650 11.791242 42 H 9.284131 8.606624 10.441347 9.842476 10.694203 43 H 2.916737 4.305511 4.248301 5.304045 5.279107 44 H 9.937777 8.454254 10.711865 9.346641 10.440659 45 H 1.084568 3.403674 2.134130 3.874691 3.386224 46 H 3.393883 1.083582 3.874584 2.149175 3.394925 47 H 2.149508 3.875170 1.084117 3.408309 2.156272 48 H 3.874432 2.150728 3.408201 1.084214 2.154814 31 32 33 34 35 31 C 0.000000 32 H 9.799991 0.000000 33 H 8.399728 3.330079 0.000000 34 H 9.947992 2.563399 1.782835 0.000000 35 H 8.216462 3.061732 4.264982 4.697934 0.000000 36 H 9.954802 2.504442 4.745823 4.522825 1.777699 37 H 8.997068 2.488816 4.908379 4.832327 1.774779 38 H 8.736124 4.038603 2.563200 3.505147 3.448209 39 H 10.464819 4.298657 4.512532 4.669601 3.444686 40 H 13.942480 4.520958 6.127667 4.696225 6.458206 41 H 12.941418 5.784024 6.577098 6.217095 5.488012 42 H 12.004318 4.678980 3.638145 2.535549 6.705857 43 H 6.621812 5.167853 4.627849 5.203130 5.929398 44 H 11.472330 6.866830 4.776880 5.186102 7.124971 45 H 4.587807 6.828946 5.987762 7.000358 6.639218 46 H 4.602093 5.586670 4.477180 5.944711 3.801429 47 H 2.673678 8.952822 7.780530 9.071264 8.135012 48 H 2.673170 8.063614 6.709226 8.305830 6.056494 36 37 38 39 40 36 H 0.000000 37 H 1.774226 0.000000 38 H 3.961363 4.799783 0.000000 39 H 3.089287 4.629191 2.395233 0.000000 40 H 4.980934 6.203450 5.991760 4.955605 0.000000 41 H 4.458077 6.228312 4.731045 2.502818 4.297043 42 H 6.205199 6.991785 4.581527 5.344121 4.209153 43 H 6.843983 5.658499 6.593368 8.269612 9.364346 44 H 7.148566 8.297850 3.770281 4.604336 6.608381 45 H 7.954776 6.670154 7.471326 9.246409 11.196277 46 H 5.516073 4.926467 4.349098 5.921580 9.467222 47 H 9.688442 8.464401 8.848739 10.687641 13.300712 48 H 7.824119 7.182743 6.450788 8.001173 11.901848 41 42 43 44 45 41 H 0.000000 42 H 6.125295 0.000000 43 H 10.429865 7.510487 0.000000 44 H 5.510413 4.167960 9.334040 0.000000 45 H 11.600069 9.302908 2.265950 10.378650 0.000000 46 H 8.398162 8.032173 4.774585 7.668394 4.294663 47 H 13.145807 11.266852 4.704494 11.655320 2.461910 48 H 10.443726 10.265827 6.324282 9.342589 4.958842 46 47 48 46 H 0.000000 47 H 4.958684 0.000000 48 H 2.485767 4.300615 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2892167 0.0617066 0.0598229 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3107.2419848291 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : TetraHydroFuran, Eps= 7.425700 Eps(inf)= 1.974025 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-44069.chk" B after Tr= 0.000427 0.000150 -0.000217 Rot= 1.000000 -0.000007 -0.000012 -0.000010 Ang= -0.00 deg. ExpMin= 1.17D-01 ExpMax= 2.19D+04 ExpMxC= 3.30D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 1009 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 1009 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= 41292300. Iteration 1 A*A^-1 deviation from unit magnitude is 4.66D-15 for 1666. Iteration 1 A*A^-1 deviation from orthogonality is 2.78D-15 for 3066 369. Iteration 1 A^-1*A deviation from unit magnitude is 4.66D-15 for 1666. Iteration 1 A^-1*A deviation from orthogonality is 2.57D-15 for 1472 492. Error on total polarization charges = 0.00946 SCF Done: E(RM062X) = -1794.87932422 A.U. after 10 cycles NFock= 10 Conv=0.84D-08 -V/T= 2.0070 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000036507 0.000011703 0.000004136 2 9 0.000002307 -0.000003489 -0.000000353 3 9 0.000002486 0.000002877 0.000001406 4 8 0.000003062 -0.000002088 0.000003940 5 7 0.000049531 0.000041659 0.000049031 6 7 0.000001185 0.000016206 -0.000010729 7 7 -0.000009300 -0.000008043 -0.000005725 8 7 -0.000000259 -0.000005362 0.000005018 9 7 -0.035996234 -0.010266384 0.016866574 10 6 0.000006658 0.000005838 -0.000007253 11 6 0.000000704 0.000008901 -0.000005760 12 6 -0.000018199 -0.000023093 -0.000015679 13 6 -0.000007020 0.000019321 0.000015017 14 6 0.000015745 0.000002272 -0.000005041 15 6 0.000018928 -0.000024199 -0.000009726 16 6 -0.000002635 0.000005764 0.000000985 17 6 0.000001719 -0.000009105 -0.000002996 18 6 0.000020295 -0.000025604 -0.000045667 19 6 0.000001448 -0.000003301 -0.000000037 20 6 -0.000000535 0.000008098 0.000001464 21 6 -0.000032218 -0.000031816 -0.000025572 22 6 -0.000014741 0.000011061 0.000029336 23 6 -0.000001587 -0.000004862 -0.000001037 24 6 -0.000101654 -0.000024721 0.000042878 25 6 0.000000344 -0.000000780 0.000003928 26 6 0.000168406 0.000019979 -0.000007248 27 6 0.000102918 0.000049059 -0.000117408 28 6 -0.000012536 -0.000135608 0.000418883 29 6 -0.000374520 0.000034148 -0.000244487 30 6 0.000900127 0.000255349 -0.000416033 31 6 0.035222294 0.010053076 -0.016505452 32 1 -0.000015958 -0.000002889 -0.000016800 33 1 -0.000000373 0.000004099 0.000000052 34 1 0.000006529 -0.000004889 0.000002523 35 1 -0.000005178 0.000004847 -0.000005013 36 1 -0.000000375 -0.000003580 0.000004000 37 1 0.000004949 0.000002275 -0.000005175 38 1 -0.000008057 0.000000973 -0.000003572 39 1 0.000000215 -0.000001782 -0.000000213 40 1 -0.000000308 0.000001691 0.000000419 41 1 0.000000235 -0.000000068 0.000000258 42 1 0.000013375 0.000012196 0.000016168 43 1 0.000002495 -0.000006939 0.000002847 44 1 -0.000000170 0.000001085 0.000005859 45 1 0.000018910 0.000007540 -0.000011371 46 1 0.000012659 0.000009154 -0.000009915 47 1 -0.000009114 -0.000003967 -0.000007888 48 1 -0.000003061 0.000003398 0.000011426 ------------------------------------------------------------------- Cartesian Forces: Max 0.035996234 RMS 0.004788040 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.041056770 RMS 0.002547071 Search for a local minimum. Step number 111 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 12 13 14 15 16 17 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 63 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 -1 0 0 0 -1 0 0 -1 0 -1 -1 0 0 -1 0 -1 0 ITU= 0 -1 -1 0 -1 0 0 -1 -1 0 0 -1 0 -1 -1 0 0 -1 0 0 ITU= -1 -1 -1 0 -1 0 0 -1 -1 0 -1 -1 0 0 0 0 0 -1 0 0 Use linear search instead of GDIIS. Skip linear search -- no minimum in search direction. Steepest descent instead of Quadratic search. Steepest descent step scaled to max of 0.05000. Iteration 1 RMS(Cart)= 0.00314038 RMS(Int)= 0.00000016 Iteration 2 RMS(Cart)= 0.00000032 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29789 0.00002 0.00000 0.00002 0.00002 3.29791 R2 3.24215 -0.00004 0.00000 -0.00005 -0.00005 3.24210 R3 2.55464 0.00000 0.00000 0.00000 0.00000 2.55464 R4 2.53214 -0.00000 0.00000 -0.00000 -0.00000 2.53213 R5 2.65868 -0.00000 0.00000 -0.00000 -0.00000 2.65868 R6 1.83933 0.00000 0.00000 0.00000 0.00000 1.83933 R7 2.54912 0.00000 0.00000 0.00000 0.00000 2.54912 R8 2.74123 -0.00000 0.00000 -0.00001 -0.00001 2.74123 R9 2.53554 0.00000 0.00000 0.00000 0.00000 2.53554 R10 2.44881 -0.00002 0.00000 -0.00003 -0.00003 2.44878 R11 2.60883 -0.00002 0.00000 -0.00002 -0.00002 2.60880 R12 2.49835 -0.00000 0.00000 -0.00000 -0.00000 2.49835 R13 2.49887 -0.00000 0.00000 -0.00000 -0.00000 2.49887 R14 2.56131 0.00000 0.00000 0.00000 0.00000 2.56131 R15 2.22104 -0.04106 0.00000 -0.05000 -0.05000 2.17104 R16 2.93982 0.00000 0.00000 0.00000 0.00000 2.93982 R17 2.92470 0.00000 0.00000 0.00000 0.00000 2.92470 R18 2.89470 -0.00000 0.00000 -0.00000 -0.00000 2.89469 R19 2.89269 0.00000 0.00000 0.00000 0.00000 2.89269 R20 2.84859 -0.00000 0.00000 -0.00001 -0.00001 2.84859 R21 2.06947 -0.00000 0.00000 -0.00000 -0.00000 2.06947 R22 2.06506 0.00000 0.00000 0.00000 0.00000 2.06506 R23 2.05968 0.00000 0.00000 0.00000 0.00000 2.05968 R24 2.63334 -0.00000 0.00000 -0.00000 -0.00000 2.63334 R25 2.63703 0.00000 0.00000 0.00000 0.00000 2.63704 R26 2.06066 0.00000 0.00000 0.00000 0.00000 2.06066 R27 2.06426 -0.00000 0.00000 -0.00000 -0.00000 2.06426 R28 2.06363 -0.00000 0.00000 -0.00000 -0.00000 2.06363 R29 2.61507 -0.00000 0.00000 -0.00000 -0.00000 2.61507 R30 2.63055 -0.00000 0.00000 -0.00000 -0.00000 2.63055 R31 2.04781 -0.00000 0.00000 -0.00000 -0.00000 2.04781 R32 2.58573 0.00001 0.00000 0.00002 0.00002 2.58574 R33 2.78756 -0.00008 0.00000 -0.00010 -0.00010 2.78747 R34 2.62053 0.00000 0.00000 0.00000 0.00000 2.62053 R35 2.04592 -0.00000 0.00000 -0.00000 -0.00000 2.04592 R36 2.61807 0.00000 0.00000 0.00000 0.00000 2.61807 R37 2.04693 -0.00000 0.00000 -0.00000 -0.00000 2.04693 R38 2.04314 0.00000 0.00000 0.00000 0.00000 2.04314 R39 2.04065 0.00000 0.00000 0.00001 0.00001 2.04065 R40 2.64778 0.00013 0.00000 0.00015 0.00015 2.64793 R41 2.64690 0.00012 0.00000 0.00015 0.00015 2.64704 R42 2.04175 -0.00000 0.00000 -0.00000 -0.00000 2.04175 R43 2.61880 -0.00016 0.00000 -0.00019 -0.00019 2.61861 R44 2.04954 -0.00001 0.00000 -0.00002 -0.00002 2.04952 R45 2.62082 -0.00015 0.00000 -0.00019 -0.00019 2.62063 R46 2.04767 -0.00001 0.00000 -0.00001 -0.00001 2.04767 R47 2.64560 0.00030 0.00000 0.00037 0.00037 2.64597 R48 2.04868 -0.00001 0.00000 -0.00001 -0.00001 2.04867 R49 2.64361 0.00031 0.00000 0.00038 0.00038 2.64399 R50 2.04887 -0.00001 0.00000 -0.00001 -0.00001 2.04885 R51 2.71823 -0.00088 0.00000 -0.00107 -0.00107 2.71716 A1 1.56069 0.00000 0.00000 0.00001 0.00001 1.56070 A2 1.87650 -0.00000 0.00000 -0.00000 -0.00000 1.87650 A3 2.09765 -0.00000 0.00000 -0.00000 -0.00000 2.09765 A4 1.91309 0.00000 0.00000 0.00000 0.00000 1.91309 A5 2.26410 0.00000 0.00000 0.00000 0.00000 2.26410 A6 1.95080 -0.00002 0.00000 -0.00003 -0.00003 1.95077 A7 1.79292 -0.00000 0.00000 -0.00000 -0.00000 1.79292 A8 1.79177 0.00000 0.00000 0.00000 0.00000 1.79178 A9 1.87135 -0.00000 0.00000 -0.00000 -0.00000 1.87135 A10 1.90149 -0.00000 0.00000 -0.00000 -0.00000 1.90149 A11 1.92970 0.00000 0.00000 0.00000 0.00000 1.92970 A12 1.92140 0.00000 0.00000 0.00000 0.00000 1.92141 A13 1.91079 -0.00000 0.00000 -0.00000 -0.00000 1.91078 A14 1.92830 0.00000 0.00000 0.00000 0.00000 1.92830 A15 1.94036 0.00000 0.00000 0.00000 0.00000 1.94037 A16 1.94834 -0.00000 0.00000 -0.00000 -0.00000 1.94834 A17 1.85797 0.00000 0.00000 0.00000 0.00000 1.85797 A18 1.92052 -0.00000 0.00000 -0.00000 -0.00000 1.92052 A19 1.91225 -0.00000 0.00000 -0.00000 -0.00000 1.91225 A20 1.88228 0.00000 0.00000 0.00000 0.00000 1.88228 A21 1.92774 -0.00000 0.00000 -0.00000 -0.00000 1.92774 A22 1.89943 -0.00000 0.00000 -0.00000 -0.00000 1.89943 A23 1.87785 0.00000 0.00000 0.00000 0.00000 1.87785 A24 1.89349 -0.00000 0.00000 -0.00000 -0.00000 1.89349 A25 1.95306 0.00000 0.00000 0.00000 0.00000 1.95306 A26 1.91167 -0.00000 0.00000 -0.00000 -0.00000 1.91167 A27 2.13272 -0.00000 0.00000 -0.00000 -0.00000 2.13271 A28 2.11512 0.00000 0.00000 0.00000 0.00000 2.11512 A29 2.03535 0.00000 0.00000 0.00000 0.00000 2.03535 A30 1.91671 0.00000 0.00000 0.00000 0.00000 1.91672 A31 1.92917 -0.00000 0.00000 -0.00000 -0.00000 1.92917 A32 1.91893 0.00000 0.00000 0.00000 0.00000 1.91894 A33 1.90342 0.00000 0.00000 0.00000 0.00000 1.90342 A34 1.89923 0.00000 0.00000 0.00000 0.00000 1.89923 A35 1.89593 -0.00000 0.00000 -0.00000 -0.00000 1.89593 A36 1.98863 0.00001 0.00000 0.00001 0.00001 1.98863 A37 2.11411 0.00000 0.00000 0.00000 0.00000 2.11411 A38 2.18044 -0.00001 0.00000 -0.00001 -0.00001 2.18044 A39 2.07463 -0.00000 0.00000 -0.00000 -0.00000 2.07462 A40 2.04852 0.00000 0.00000 0.00000 0.00000 2.04852 A41 2.16001 -0.00000 0.00000 -0.00000 -0.00000 2.16001 A42 2.12733 -0.00000 0.00000 -0.00000 -0.00000 2.12733 A43 2.06260 0.00000 0.00000 0.00000 0.00000 2.06260 A44 2.09322 0.00000 0.00000 0.00000 0.00000 2.09322 A45 2.00318 0.00003 0.00000 0.00004 0.00004 2.00322 A46 2.07570 -0.00002 0.00000 -0.00002 -0.00002 2.07567 A47 2.20429 -0.00001 0.00000 -0.00001 -0.00001 2.20427 A48 2.04234 -0.00000 0.00000 -0.00000 -0.00000 2.04234 A49 2.11490 0.00000 0.00000 0.00000 0.00000 2.11490 A50 2.12594 0.00000 0.00000 0.00000 0.00000 2.12594 A51 2.06721 -0.00000 0.00000 -0.00000 -0.00000 2.06721 A52 2.12494 -0.00000 0.00000 -0.00000 -0.00000 2.12494 A53 2.09104 0.00000 0.00000 0.00000 0.00000 2.09104 A54 1.92544 -0.00000 0.00000 -0.00000 -0.00000 1.92544 A55 2.13948 0.00000 0.00000 0.00000 0.00000 2.13948 A56 2.21825 0.00000 0.00000 0.00000 0.00000 2.21825 A57 1.92145 -0.00002 0.00000 -0.00002 -0.00002 1.92143 A58 2.10985 0.00001 0.00000 0.00001 0.00001 2.10986 A59 2.25185 0.00001 0.00000 0.00002 0.00002 2.25187 A60 2.06681 -0.00000 0.00000 -0.00000 -0.00000 2.06681 A61 2.08225 -0.00000 0.00000 -0.00000 -0.00000 2.08225 A62 2.13412 0.00000 0.00000 0.00000 0.00000 2.13412 A63 2.11854 -0.00004 0.00000 -0.00004 -0.00004 2.11850 A64 2.08481 -0.00006 0.00000 -0.00007 -0.00007 2.08475 A65 2.07983 0.00009 0.00000 0.00011 0.00011 2.07994 A66 2.00136 0.00000 0.00000 0.00000 0.00000 2.00136 A67 2.12467 -0.00000 0.00000 -0.00000 -0.00000 2.12467 A68 2.15715 0.00000 0.00000 0.00000 0.00000 2.15715 A69 2.10631 0.00001 0.00000 0.00001 0.00001 2.10632 A70 2.09971 0.00001 0.00000 0.00002 0.00002 2.09972 A71 2.07710 -0.00002 0.00000 -0.00003 -0.00003 2.07707 A72 2.10536 0.00001 0.00000 0.00001 0.00001 2.10538 A73 2.07627 0.00001 0.00000 0.00001 0.00001 2.07629 A74 2.10155 -0.00002 0.00000 -0.00003 -0.00003 2.10152 A75 2.08716 -0.00009 0.00000 -0.00011 -0.00011 2.08704 A76 2.10296 0.00004 0.00000 0.00005 0.00005 2.10301 A77 2.09305 0.00005 0.00000 0.00006 0.00006 2.09311 A78 2.08785 -0.00009 0.00000 -0.00011 -0.00011 2.08773 A79 2.10325 0.00005 0.00000 0.00005 0.00005 2.10331 A80 2.09209 0.00005 0.00000 0.00006 0.00006 2.09215 A81 2.09984 0.00007 0.00000 0.00009 0.00009 2.09993 A82 2.09104 -0.00004 0.00000 -0.00005 -0.00005 2.09099 A83 2.09230 -0.00003 0.00000 -0.00004 -0.00004 2.09226 A84 3.14139 -0.00000 0.00000 -0.00000 -0.00000 3.14139 A85 3.14161 -0.00000 0.00000 -0.00000 -0.00000 3.14160 D1 0.00643 -0.00000 0.00000 -0.00000 -0.00000 0.00642 D2 -3.13739 0.00001 0.00000 0.00001 0.00001 -3.13738 D3 -0.00631 0.00000 0.00000 0.00000 0.00000 -0.00630 D4 3.12711 -0.00000 0.00000 -0.00000 -0.00000 3.12711 D5 -2.89388 -0.00001 0.00000 -0.00001 -0.00001 -2.89389 D6 -0.81490 -0.00001 0.00000 -0.00001 -0.00001 -0.81491 D7 1.30737 -0.00000 0.00000 -0.00000 -0.00000 1.30737 D8 3.03021 -0.00001 0.00000 -0.00001 -0.00001 3.03019 D9 0.01408 0.00000 0.00000 0.00000 0.00000 0.01409 D10 -1.02209 0.00001 0.00000 0.00002 0.00002 -1.02207 D11 1.05480 0.00001 0.00000 0.00001 0.00001 1.05481 D12 3.12474 0.00001 0.00000 0.00001 0.00001 3.12475 D13 1.96564 -0.00000 0.00000 -0.00000 -0.00000 1.96563 D14 -2.24066 -0.00001 0.00000 -0.00001 -0.00001 -2.24067 D15 -0.17072 -0.00001 0.00000 -0.00001 -0.00001 -0.17073 D16 -0.01990 -0.00000 0.00000 -0.00001 -0.00001 -0.01991 D17 3.12770 0.00001 0.00000 0.00001 0.00001 3.12771 D18 -3.02039 0.00001 0.00000 0.00001 0.00001 -3.02037 D19 0.12722 0.00002 0.00000 0.00003 0.00003 0.12725 D20 -0.00457 0.00000 0.00000 0.00000 0.00000 -0.00457 D21 3.13934 -0.00001 0.00000 -0.00001 -0.00001 3.13934 D22 -0.00050 -0.00000 0.00000 -0.00000 -0.00000 -0.00051 D23 -3.13575 0.00001 0.00000 0.00002 0.00002 -3.13574 D24 -0.00412 -0.00000 0.00000 -0.00000 -0.00000 -0.00413 D25 3.13216 -0.00000 0.00000 -0.00000 -0.00000 3.13216 D26 0.01603 0.00000 0.00000 0.00000 0.00000 0.01604 D27 -3.13191 -0.00001 0.00000 -0.00001 -0.00001 -3.13192 D28 -0.00730 -0.00000 0.00000 -0.00000 -0.00000 -0.00730 D29 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0.00000 1.25905 D48 -3.04223 0.00001 0.00000 0.00001 0.00001 -3.04222 D49 0.10055 0.00001 0.00000 0.00001 0.00001 0.10056 D50 1.18302 0.00001 0.00000 0.00001 0.00001 1.18304 D51 -1.95739 0.00001 0.00000 0.00002 0.00002 -1.95737 D52 -0.93585 0.00001 0.00000 0.00001 0.00001 -0.93584 D53 2.20692 0.00001 0.00000 0.00001 0.00001 2.20694 D54 1.10771 -0.00001 0.00000 -0.00001 -0.00001 1.10771 D55 -0.99318 -0.00001 0.00000 -0.00001 -0.00001 -0.99319 D56 -3.08620 -0.00000 0.00000 -0.00000 -0.00000 -3.08621 D57 -1.05999 -0.00000 0.00000 -0.00001 -0.00001 -1.05999 D58 3.12231 -0.00000 0.00000 -0.00001 -0.00001 3.12230 D59 1.02929 -0.00000 0.00000 -0.00000 -0.00000 1.02928 D60 -3.12667 -0.00000 0.00000 -0.00000 -0.00000 -3.12667 D61 1.05563 -0.00000 0.00000 -0.00001 -0.00001 1.05562 D62 -1.03739 -0.00000 0.00000 -0.00000 -0.00000 -1.03740 D63 1.85868 0.00000 0.00000 0.00000 0.00000 1.85868 D64 -1.28539 0.00001 0.00000 0.00001 0.00001 -1.28538 D65 -2.26143 0.00000 0.00000 0.00000 0.00000 -2.26143 D66 0.87768 0.00001 0.00000 0.00001 0.00001 0.87769 D67 -0.17640 0.00000 0.00000 0.00000 0.00000 -0.17640 D68 2.96271 0.00001 0.00000 0.00001 0.00001 2.96273 D69 0.00781 0.00000 0.00000 0.00000 0.00000 0.00782 D70 3.14063 0.00000 0.00000 0.00000 0.00000 3.14063 D71 -3.13491 -0.00000 0.00000 -0.00000 -0.00000 -3.13491 D72 -0.00209 -0.00000 0.00000 -0.00000 -0.00000 -0.00210 D73 3.14030 -0.00000 0.00000 -0.00000 -0.00000 3.14030 D74 0.00770 0.00000 0.00000 0.00000 0.00000 0.00770 D75 -0.00017 0.00000 0.00000 0.00000 0.00000 -0.00017 D76 -3.13277 0.00000 0.00000 0.00000 0.00000 -3.13277 D77 3.13574 0.00000 0.00000 0.00000 0.00000 3.13575 D78 -0.00403 0.00000 0.00000 0.00000 0.00000 -0.00403 D79 0.00281 0.00000 0.00000 0.00000 0.00000 0.00281 D80 -3.13697 0.00000 0.00000 0.00000 0.00000 -3.13696 D81 0.00154 -0.00000 0.00000 -0.00000 -0.00000 0.00154 D82 -3.13984 0.00000 0.00000 0.00000 0.00000 -3.13984 D83 3.13399 -0.00000 0.00000 -0.00000 -0.00000 3.13398 D84 -0.00740 -0.00000 0.00000 -0.00000 -0.00000 -0.00740 D85 0.00529 -0.00000 0.00000 -0.00000 -0.00000 0.00529 D86 -3.12727 0.00000 0.00000 0.00001 0.00001 -3.12727 D87 3.14000 -0.00002 0.00000 -0.00002 -0.00002 3.13998 D88 0.00743 -0.00001 0.00000 -0.00001 -0.00001 0.00742 D89 -2.96530 -0.00000 0.00000 -0.00000 -0.00000 -2.96530 D90 0.17601 0.00001 0.00000 0.00001 0.00001 0.17602 D91 0.18344 0.00001 0.00000 0.00002 0.00002 0.18346 D92 -2.95843 0.00002 0.00000 0.00003 0.00003 -2.95841 D93 3.14090 0.00000 0.00000 0.00000 0.00000 3.14090 D94 -0.00129 -0.00000 0.00000 -0.00000 -0.00000 -0.00129 D95 -0.00252 -0.00000 0.00000 -0.00000 -0.00000 -0.00252 D96 3.13847 -0.00000 0.00000 -0.00000 -0.00000 3.13847 D97 3.14020 -0.00000 0.00000 -0.00000 -0.00000 3.14020 D98 -0.00079 0.00000 0.00000 0.00000 0.00000 -0.00079 D99 -0.00160 -0.00000 0.00000 -0.00000 -0.00000 -0.00160 D100 3.14061 -0.00000 0.00000 -0.00000 -0.00000 3.14060 D101 -3.13398 0.00001 0.00000 0.00001 0.00001 -3.13397 D102 0.02052 0.00001 0.00000 0.00001 0.00001 0.02053 D103 0.00789 -0.00000 0.00000 -0.00000 -0.00000 0.00789 D104 -3.12079 -0.00000 0.00000 -0.00000 -0.00000 -3.12079 D105 3.13571 -0.00001 0.00000 -0.00001 -0.00001 3.13570 D106 -0.00346 -0.00000 0.00000 -0.00000 -0.00000 -0.00347 D107 -0.00616 -0.00000 0.00000 -0.00000 -0.00000 -0.00616 D108 3.13785 0.00000 0.00000 0.00000 0.00000 3.13786 D109 -0.00434 0.00000 0.00000 0.00000 0.00000 -0.00434 D110 -3.13951 0.00000 0.00000 0.00000 0.00000 -3.13951 D111 3.12451 0.00001 0.00000 0.00001 0.00001 3.12451 D112 -0.01067 0.00000 0.00000 0.00000 0.00000 -0.01066 D113 0.00092 0.00000 0.00000 0.00001 0.00001 0.00092 D114 -3.13916 0.00001 0.00000 0.00001 0.00001 -3.13916 D115 3.14006 -0.00000 0.00000 -0.00000 -0.00000 3.14005 D116 -0.00002 -0.00000 0.00000 -0.00000 -0.00000 -0.00003 D117 -0.00101 -0.00000 0.00000 -0.00000 -0.00000 -0.00102 D118 -3.13946 -0.00001 0.00000 -0.00001 -0.00001 -3.13947 D119 3.13420 0.00000 0.00000 0.00000 0.00000 3.13420 D120 -0.00425 -0.00000 0.00000 -0.00000 -0.00000 -0.00426 D121 0.00272 -0.00000 0.00000 -0.00000 -0.00000 0.00272 D122 3.14116 0.00000 0.00000 0.00000 0.00000 3.14117 D123 -3.14038 -0.00000 0.00000 -0.00000 -0.00000 -3.14038 D124 -0.00193 0.00000 0.00000 0.00000 0.00000 -0.00193 Item Value Threshold Converged? Maximum Force 0.041057 0.000002 NO RMS Force 0.002547 0.000001 NO Maximum Displacement 0.044468 0.000006 NO RMS Displacement 0.003140 0.000004 NO Predicted change in Energy=-1.972556D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.755736 -1.548930 2.613616 2 9 0 -3.556105 -0.925982 1.739979 3 9 0 -6.937806 -0.987363 -1.493294 4 8 0 -0.783462 0.308398 -1.220671 5 7 0 -2.204076 2.003410 0.787624 6 7 0 1.569193 -1.037330 0.239431 7 7 0 -1.993023 2.744372 -0.319651 8 7 0 -3.829324 3.466078 0.770259 9 7 0 8.687386 0.772692 -1.731757 10 6 0 -1.506553 -0.179270 -0.116715 11 6 0 -0.867002 -1.538184 0.288845 12 6 0 -1.388169 0.832695 1.048292 13 6 0 -2.976080 -0.397481 -0.489948 14 6 0 -0.779694 -2.487512 -0.908792 15 6 0 0.498413 -1.349614 0.899056 16 6 0 -3.934696 -0.765241 0.452207 17 6 0 -3.419686 -0.236564 -1.803198 18 6 0 2.668322 -0.931285 1.067987 19 6 0 -5.269874 -0.969627 0.151333 20 6 0 -4.751175 -0.432567 -2.158809 21 6 0 -3.307800 2.436519 1.415717 22 6 0 2.414343 -1.170906 2.391001 23 6 0 -5.651513 -0.795816 -1.170461 24 6 0 3.973094 -0.573734 0.480158 25 6 0 -2.991533 3.610207 -0.285395 26 6 0 5.156327 -0.654587 1.226385 27 6 0 4.033878 -0.144339 -0.851773 28 6 0 6.373236 -0.306505 0.662329 29 6 0 5.246539 0.204550 -1.426999 30 6 0 6.419753 0.125324 -0.668793 31 6 0 7.680180 0.485203 -1.259765 32 1 0 -1.519503 -1.972046 1.053882 33 1 0 -0.343697 1.142550 1.133383 34 1 0 -1.719371 0.404292 1.994195 35 1 0 -0.118709 -2.066394 -1.666979 36 1 0 -1.768454 -2.645351 -1.345469 37 1 0 -0.380723 -3.452962 -0.590588 38 1 0 -1.021782 1.244985 -1.336370 39 1 0 -2.693600 0.041079 -2.558194 40 1 0 -5.980493 -1.250862 0.918191 41 1 0 -5.092799 -0.308600 -3.179214 42 1 0 -3.678060 1.980428 2.323374 43 1 0 3.093220 -1.139534 3.230199 44 1 0 -3.111720 4.369397 -1.044708 45 1 0 5.133061 -1.003095 2.253162 46 1 0 3.117263 -0.086430 -1.426757 47 1 0 7.287067 -0.372061 1.241906 48 1 0 5.291069 0.538810 -2.457432 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.443341 0.000000 3 F 8.739144 4.679073 0.000000 4 O 4.529962 4.239893 6.295178 0.000000 5 N 4.971303 3.363971 6.046115 2.987384 0.000000 6 N 2.561289 5.341603 8.681812 3.078615 4.876903 7 N 5.881511 4.489633 6.305090 2.865108 1.348936 8 N 7.040670 4.506129 5.883831 4.817885 2.186579 9 N 9.337198 12.839062 15.725815 9.495986 11.246595 10 C 3.801134 2.864534 5.660962 1.406911 2.463424 11 C 2.835128 3.116385 6.350912 2.386521 3.818303 12 C 3.566329 2.875991 6.369517 2.405983 1.450595 13 C 4.988426 2.363962 4.129157 2.416567 2.827094 14 C 3.955482 4.142803 6.365094 2.813253 5.007501 15 C 1.745181 4.162419 7.819969 2.980848 4.307974 16 C 5.223601 1.351860 3.585106 3.725788 3.282221 17 C 6.218094 3.612202 3.610666 2.754268 3.634219 18 C 2.535437 6.260598 9.941881 4.323145 5.694849 19 C 6.535013 2.337242 2.342458 4.862472 4.317746 20 C 7.372134 4.107578 2.352034 4.143896 4.593818 21 C 5.816449 3.387213 5.776007 4.225130 1.341748 22 C 1.715645 6.010829 10.128382 5.045639 5.828971 23 C 7.479255 3.588641 1.339947 4.991967 4.853307 24 C 3.981714 7.641993 11.095645 5.127943 6.700272 25 C 7.004497 4.999789 6.178166 4.080718 2.086446 26 C 4.699943 8.731776 12.400623 6.495885 7.837920 27 C 4.972727 8.058287 11.022708 4.852610 6.797979 28 C 6.075150 10.006842 13.501633 7.425774 8.883788 29 C 6.290356 9.423078 12.242684 6.034424 7.978228 30 C 6.757101 10.316257 13.429156 7.226645 8.945322 31 C 8.190770 11.715119 14.693825 8.465580 10.207609 32 H 2.790790 2.390131 6.067595 3.303902 4.042744 33 H 3.262500 3.868636 7.410683 2.535897 2.078855 34 H 3.213240 2.282070 6.428946 3.349699 2.061051 35 H 4.399536 4.972282 6.906124 2.506138 5.190100 36 H 4.821620 3.958777 5.430744 3.116154 5.133306 37 H 3.896640 4.679767 7.063242 3.834975 5.915749 38 H 5.154407 4.538701 6.325135 0.973333 2.546445 39 H 6.416671 4.489255 4.494996 2.347137 3.909588 40 H 6.952704 2.580415 2.607899 5.832251 4.986848 41 H 8.324702 5.190477 2.589806 4.773569 5.424566 42 H 5.674430 2.966891 5.831010 4.871820 2.128775 43 H 2.451859 6.817616 11.088554 6.077452 6.626131 44 H 7.960348 5.999417 6.598109 4.684385 3.127164 45 H 4.425928 8.704648 12.638908 6.985182 8.063526 46 H 4.903094 7.434172 10.095570 3.926069 6.130870 47 H 6.776791 10.868729 14.498514 8.465267 9.794438 48 H 7.116420 9.901331 12.361397 6.203434 8.297750 6 7 8 9 10 6 N 0.000000 7 N 5.225249 0.000000 8 N 7.050280 2.254055 0.000000 9 N 7.604632 10.952292 13.045399 0.000000 10 C 3.212992 2.970778 4.412544 10.364891 0.000000 11 C 2.487638 4.469729 5.835216 10.035402 1.555684 12 C 3.591273 2.427267 3.601561 10.452229 1.547685 13 C 4.647678 3.296460 4.152497 11.787614 1.531806 14 C 2.989768 5.402950 6.896715 10.046482 2.546309 15 C 1.295838 4.945020 6.475861 8.859156 2.534045 16 C 5.514717 4.084513 4.244563 12.901623 2.561818 17 C 5.449997 3.622466 4.527697 12.149275 2.550997 18 C 1.380519 6.096239 7.851423 6.853556 4.404387 19 C 6.839969 4.975276 4.704650 14.191082 3.854750 20 C 6.787072 4.591606 4.962729 13.499256 3.842119 21 C 6.102158 2.198844 1.322345 12.512370 3.526356 22 C 2.315464 6.488599 7.944294 7.754081 4.758719 23 C 7.361028 5.161528 5.024989 14.435349 4.321020 24 C 2.460002 6.873433 8.791016 5.378660 5.526155 25 C 6.532631 1.322069 1.355386 12.105396 4.073543 26 C 3.740067 8.065752 9.895951 4.822459 6.813502 27 C 2.839512 6.704576 8.803183 4.823946 5.589088 28 C 4.877681 8.959153 10.878246 3.500229 7.919227 29 C 4.223995 7.751656 9.891248 3.500727 6.889733 30 C 5.069967 8.817942 10.875434 2.586724 7.951345 31 C 6.473783 9.977902 12.061314 1.148864 9.281388 32 H 3.328223 4.935120 5.915141 10.930414 2.141147 33 H 3.034828 2.719820 4.204786 9.481893 2.159209 34 H 3.996514 3.302234 3.914646 11.059794 2.200404 35 H 2.746341 5.335899 7.093450 9.252671 2.809033 36 H 4.029581 5.491070 6.787713 11.007125 2.767668 37 H 3.213469 6.409358 7.849705 10.069212 3.494154 38 H 3.795427 2.055526 4.153725 9.728686 1.936766 39 H 5.211629 3.579061 4.909082 11.434382 2.723685 40 H 7.583144 5.778760 5.186418 15.042063 4.715451 41 H 7.523319 5.206376 5.607397 13.898123 4.717710 42 H 6.401824 3.226227 2.154577 13.069313 3.915836 43 H 3.358243 7.318199 8.670904 7.718310 5.769043 44 H 7.265856 2.101879 2.150592 12.354239 4.912037 45 H 4.093585 8.452452 10.124072 5.627275 7.097850 46 H 2.465140 5.945936 8.105693 5.644234 4.806715 47 H 5.843083 9.913157 11.769787 3.480521 8.900042 48 H 4.858976 7.905227 10.107841 3.480844 7.225113 11 12 13 14 15 11 C 0.000000 12 C 2.543510 0.000000 13 C 2.521097 2.530016 0.000000 14 C 1.530744 3.901819 3.060681 0.000000 15 C 1.507406 2.888588 3.861087 2.489313 0.000000 16 C 3.167787 3.064885 1.393502 3.843510 4.493731 17 C 3.547823 3.660788 1.395459 3.582776 4.888001 18 C 3.670682 4.423475 5.879743 4.268291 2.216313 19 C 4.441559 4.372703 2.449506 4.856907 5.828946 20 C 4.722308 4.816243 2.436655 4.643059 6.144077 21 C 4.798499 2.528286 3.431202 6.003393 5.393421 22 C 3.914228 4.502931 6.160740 4.777443 2.434877 23 C 5.056900 5.074547 2.789214 5.163809 6.512387 24 C 4.938957 5.571711 7.018774 5.308552 3.584811 25 C 5.599046 3.473337 4.012935 6.516366 6.179197 26 C 6.159563 6.713729 8.315525 6.569242 4.720844 27 C 5.221344 5.827816 7.023853 5.353895 4.125240 28 C 7.353745 7.854053 9.420495 7.641310 5.971403 29 C 6.584575 7.109219 8.297709 6.620516 5.510959 30 C 7.535325 8.025733 9.412066 7.662672 6.300465 31 C 8.918891 9.363912 10.720431 8.973834 7.720418 32 H 1.095114 2.807820 2.642778 2.159886 2.117399 33 H 2.858921 1.092781 3.454901 4.187830 2.641012 34 H 2.721758 1.089934 2.897089 4.203909 3.032175 35 H 2.159674 4.170006 3.512156 1.090454 2.734803 36 H 2.170119 4.239283 2.691319 1.092358 3.443183 37 H 2.162463 4.697631 4.010233 1.092029 2.723232 38 H 3.226656 2.447618 2.689499 3.764699 3.747008 39 H 3.733117 3.916319 2.133020 3.574540 4.906685 40 H 5.160080 5.044559 3.426019 5.649378 6.479687 41 H 5.603273 5.735734 3.423529 5.339040 6.998403 42 H 4.941861 2.861245 3.749934 6.229759 5.528181 43 H 4.949126 5.360341 7.157272 5.826470 3.494480 44 H 6.458842 4.456404 4.800967 7.243895 7.036929 45 H 6.336057 6.881008 8.581934 6.867468 4.840830 46 H 4.574413 5.222029 6.172779 4.606491 3.723361 47 H 8.291984 8.760630 10.408273 8.612390 6.867239 48 H 7.055337 7.549086 8.549467 6.957807 6.148310 16 17 18 19 20 16 C 0.000000 17 C 2.373096 0.000000 18 C 6.633747 6.766844 0.000000 19 C 1.383835 2.789403 7.991037 0.000000 20 C 2.755851 1.392027 8.106162 2.427806 0.000000 21 C 3.401854 4.185606 6.868555 4.129192 4.805436 22 C 6.650848 7.245702 1.368317 8.006486 8.520010 23 C 2.362509 2.386246 8.616766 1.386723 1.385421 24 C 7.910158 7.744714 1.475064 9.257284 9.115752 25 C 4.536315 4.157486 7.381785 5.133853 4.790620 26 C 9.124598 9.105005 2.508350 10.486212 10.472221 27 C 8.098398 7.514607 2.483849 9.393994 8.886426 28 C 10.320273 10.098763 3.779060 11.673167 11.477247 29 C 9.421624 8.685595 3.763281 10.698821 10.044688 30 C 10.452959 9.911225 4.266856 11.769405 11.283661 31 C 11.806770 11.136575 5.704699 13.107694 12.497566 32 H 2.766143 3.845191 4.315236 3.985563 4.809893 33 H 4.122977 4.470701 3.657503 5.449122 5.722358 34 H 2.941632 4.209745 4.679047 4.229641 5.209569 35 H 4.554745 3.776676 4.066454 5.571683 4.936702 36 H 3.385123 2.956068 5.333645 4.160338 3.801915 37 H 4.576242 4.588130 4.290268 5.533642 5.539219 38 H 3.965486 2.857071 4.912632 5.016378 4.171205 39 H 3.354547 1.083654 6.545601 3.873016 2.148828 40 H 2.153661 3.872014 8.656013 1.082656 3.413028 41 H 3.838873 2.167468 8.869129 3.400127 1.083191 42 H 3.332540 4.691525 7.094408 3.994303 5.202315 43 H 7.566303 8.280603 2.213384 8.913452 9.543361 44 H 5.411336 4.678144 8.122167 5.881609 5.194987 45 H 9.247931 9.496899 2.735824 10.613192 10.839239 46 H 7.329490 6.549500 2.671905 8.579888 7.909995 47 H 11.256383 11.132186 4.655726 12.618367 12.509507 48 H 9.761214 8.769634 4.633418 10.982466 10.093533 21 22 23 24 25 21 C 0.000000 22 C 6.834297 0.000000 23 C 4.757027 8.825120 0.000000 24 C 7.933997 2.537250 9.767647 0.000000 25 C 2.090777 7.697119 5.222249 8.160727 0.000000 26 C 9.012892 3.023473 11.071325 1.401225 9.319955 27 C 8.105712 3.767269 9.712507 1.400755 7.985850 28 C 10.090303 4.405488 12.173460 2.421833 10.194984 29 C 9.286519 4.948772 10.946876 2.421702 8.987079 30 C 10.213328 5.204407 12.116750 2.791936 10.043092 31 C 11.476129 6.618144 13.393396 4.229796 11.162460 32 H 4.771202 4.231414 4.837843 5.696759 5.926388 33 H 3.246532 3.813197 6.102284 4.691164 3.887582 34 H 2.643423 4.441430 5.188165 5.971014 4.134346 35 H 6.320565 4.866771 5.698493 4.856036 6.510430 36 H 5.984909 5.799223 4.304597 6.371019 6.461555 37 H 6.875974 4.680818 5.931096 5.328431 7.536434 38 H 3.770890 5.615762 5.062292 5.617499 3.252498 39 H 4.680528 7.214882 3.372751 7.352169 4.241822 40 H 4.581222 8.523429 2.162814 9.986204 5.832023 41 H 5.642277 9.387654 2.141175 9.780169 5.305333 42 H 1.081181 6.859508 4.879440 8.274137 3.151693 43 H 7.553380 1.079867 9.795628 2.942284 8.481961 44 H 3.134990 8.546136 5.757239 8.772363 1.080450 45 H 9.153162 2.727377 11.316855 2.161809 9.681728 46 H 7.465009 4.030566 8.801157 2.146215 7.230852 47 H 10.962186 5.069715 13.168369 3.406368 11.128374 48 H 9.619934 5.891178 11.098542 3.406501 9.096853 26 27 28 29 30 26 C 0.000000 27 C 2.416399 0.000000 28 C 1.385708 2.791307 0.000000 29 C 2.790467 1.386779 2.428150 0.000000 30 C 2.407531 2.408028 1.400187 1.399137 0.000000 31 C 3.721546 3.722674 2.455474 2.455472 1.437859 32 H 6.806774 6.149153 8.076055 7.528059 8.390373 33 H 5.786935 4.975952 6.887586 6.219819 7.072966 34 H 6.998999 6.442081 8.232216 7.763271 8.568236 35 H 6.179868 4.647885 7.118162 5.831010 6.967890 36 H 7.650501 6.337653 8.705662 7.572233 8.670712 37 H 6.464613 5.523035 7.555525 6.763362 7.684837 38 H 6.953065 5.265430 7.815894 6.354728 7.554849 39 H 8.742331 6.942997 9.628089 8.021978 9.307531 40 H 11.157029 10.229604 12.392412 11.561332 12.576903 41 H 11.161254 9.420201 12.092452 10.499309 11.791071 42 H 9.284022 8.606403 10.441153 9.842129 10.693937 43 H 2.916651 4.305549 4.248105 5.304041 5.278998 44 H 9.937750 8.454029 10.711789 9.346261 10.440423 45 H 1.084560 3.403863 2.134015 3.874903 3.386255 46 H 3.394075 1.083578 3.874799 2.149066 3.394965 47 H 2.149445 3.875382 1.084110 3.408707 2.156477 48 H 3.874643 2.150666 3.408599 1.084207 2.155024 31 32 33 34 35 31 C 0.000000 32 H 9.799246 0.000000 33 H 8.398922 3.330097 0.000000 34 H 9.947179 2.563419 1.782835 0.000000 35 H 8.215787 3.061733 4.264970 4.697936 0.000000 36 H 9.954115 2.504436 4.745823 4.522841 1.777699 37 H 8.996395 2.488818 4.908379 4.832338 1.774779 38 H 8.735404 4.038603 2.563196 3.505147 3.448199 39 H 10.464152 4.298635 4.512541 4.669614 3.444673 40 H 13.941715 4.520945 6.127658 4.696219 6.458227 41 H 12.940765 5.783995 6.577104 6.217105 5.488011 42 H 12.003508 4.678998 3.638143 2.535552 6.705868 43 H 6.621160 5.167848 4.627845 5.203090 5.929411 44 H 11.471631 6.866814 4.776879 5.186100 7.124938 45 H 4.587320 6.828891 5.987702 7.000259 6.639217 46 H 4.601615 5.586477 4.476937 5.944473 3.801248 47 H 2.673536 8.952708 7.780384 9.071085 8.134980 48 H 2.673038 8.063350 6.708879 8.305501 6.056204 36 37 38 39 40 36 H 0.000000 37 H 1.774225 0.000000 38 H 3.961352 4.799776 0.000000 39 H 3.089256 4.629168 2.395249 0.000000 40 H 4.980967 6.203473 5.991753 4.955606 0.000000 41 H 4.458060 6.228295 4.731055 2.502818 4.297044 42 H 6.205227 6.991805 4.581529 5.344150 4.209154 43 H 6.843983 5.658503 6.593385 8.269621 9.364296 44 H 7.148533 8.297824 3.770260 4.604324 6.608339 45 H 7.954750 6.670126 7.471325 9.246408 11.196187 46 H 5.515879 4.926320 4.348854 5.921363 9.466988 47 H 9.688385 8.464336 8.848689 10.687617 13.300572 48 H 7.823823 7.182519 6.450392 8.000802 11.901507 41 42 43 44 45 41 H 0.000000 42 H 6.125325 0.000000 43 H 10.429858 7.510441 0.000000 44 H 5.510394 4.167960 9.334047 0.000000 45 H 11.600053 9.302805 2.265870 10.378633 0.000000 46 H 8.397951 8.031924 4.774605 7.668154 4.294825 47 H 13.145775 11.266666 4.704325 11.655247 2.461825 48 H 10.443361 10.265458 6.324281 9.342165 4.959046 46 47 48 46 H 0.000000 47 H 4.958891 0.000000 48 H 2.485688 4.301022 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2893628 0.0617543 0.0598707 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3108.1212161512 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : TetraHydroFuran, Eps= 7.425700 Eps(inf)= 1.974025 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-44069.chk" B after Tr= -0.000429 -0.000139 0.000227 Rot= 1.000000 0.000004 0.000012 0.000010 Ang= 0.00 deg. ExpMin= 1.17D-01 ExpMax= 2.19D+04 ExpMxC= 3.30D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 1009 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 1009 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= 41292300. Iteration 1 A*A^-1 deviation from unit magnitude is 3.44D-15 for 956. Iteration 1 A*A^-1 deviation from orthogonality is 2.56D-15 for 1362 250. Iteration 1 A^-1*A deviation from unit magnitude is 3.66D-15 for 2809. Iteration 1 A^-1*A deviation from orthogonality is 2.23D-15 for 3314 2959. Error on total polarization charges = 0.00945 SCF Done: E(RM062X) = -1794.87981392 A.U. after 10 cycles NFock= 10 Conv=0.79D-08 -V/T= 2.0070 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000021851 -0.000002126 -0.000004417 2 9 0.000000040 -0.000003395 -0.000000824 3 9 -0.000002201 0.000002250 0.000000142 4 8 -0.000000258 0.000003683 -0.000000928 5 7 0.000046189 0.000043832 0.000047454 6 7 -0.000003537 0.000005138 0.000005446 7 7 -0.000011179 -0.000007457 -0.000002677 8 7 -0.000002557 -0.000001553 0.000002690 9 7 0.020419983 0.005832046 -0.009570707 10 6 0.000008207 -0.000001252 -0.000005124 11 6 0.000004417 0.000009284 -0.000003257 12 6 -0.000014185 -0.000026266 -0.000014515 13 6 -0.000006077 0.000022651 0.000013270 14 6 0.000010862 0.000005631 -0.000004364 15 6 -0.000013363 -0.000033527 0.000024580 16 6 -0.000000615 0.000005765 0.000001608 17 6 0.000001463 -0.000009431 -0.000001517 18 6 0.000000479 -0.000035008 0.000020123 19 6 0.000000216 -0.000003475 -0.000000611 20 6 -0.000002067 0.000007331 0.000001792 21 6 -0.000027530 -0.000033359 -0.000026532 22 6 0.000001948 0.000024746 -0.000014096 23 6 0.000002407 -0.000004091 -0.000000409 24 6 0.000055157 0.000015070 -0.000032101 25 6 -0.000001096 -0.000000152 0.000004646 26 6 -0.000093767 -0.000021012 -0.000001081 27 6 -0.000058707 -0.000026029 0.000065250 28 6 0.000007111 0.000078563 -0.000239332 29 6 0.000210858 -0.000007514 0.000140393 30 6 -0.000510753 -0.000144630 0.000234071 31 6 -0.019982497 -0.005700092 0.009364356 32 1 -0.000017312 -0.000002959 -0.000017265 33 1 -0.000000970 0.000001644 0.000000223 34 1 0.000007983 -0.000005163 0.000001665 35 1 -0.000004697 0.000004501 -0.000004347 36 1 -0.000001815 -0.000005318 0.000001186 37 1 0.000005432 0.000002421 -0.000004415 38 1 -0.000007233 -0.000001987 -0.000003246 39 1 0.000000830 -0.000001448 0.000000363 40 1 -0.000000461 0.000001583 0.000000345 41 1 -0.000000125 -0.000000058 0.000000095 42 1 0.000013443 0.000011709 0.000015655 43 1 0.000000842 -0.000005318 -0.000005174 44 1 -0.000000315 0.000001221 0.000005884 45 1 -0.000010941 -0.000002492 0.000005070 46 1 -0.000008247 0.000001988 0.000005975 47 1 0.000006310 -0.000004178 0.000000020 48 1 0.000000179 0.000008231 -0.000005362 ------------------------------------------------------------------- Cartesian Forces: Max 0.020419983 RMS 0.002716429 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.023292891 RMS 0.001445045 Search for a local minimum. Step number 112 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 13 14 15 16 17 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 63 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 -1 0 0 0 -1 0 0 -1 0 -1 -1 0 0 -1 0 -1 ITU= 0 0 -1 -1 0 -1 0 0 -1 -1 0 0 -1 0 -1 -1 0 0 -1 0 ITU= 0 -1 -1 -1 0 -1 0 0 -1 -1 0 -1 -1 0 0 0 0 0 -1 0 Use linear search instead of GDIIS. Skip linear search -- no minimum in search direction. Steepest descent instead of Quadratic search. Steepest descent step scaled to max of 0.05000. Iteration 1 RMS(Cart)= 0.00313560 RMS(Int)= 0.00000013 Iteration 2 RMS(Cart)= 0.00000032 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29791 -0.00001 0.00000 -0.00003 -0.00003 3.29789 R2 3.24210 0.00002 0.00000 0.00005 0.00005 3.24215 R3 2.55464 -0.00000 0.00000 -0.00000 -0.00000 2.55464 R4 2.53213 0.00000 0.00000 0.00000 0.00000 2.53214 R5 2.65868 0.00000 0.00000 0.00000 0.00000 2.65868 R6 1.83933 -0.00000 0.00000 -0.00000 -0.00000 1.83933 R7 2.54912 -0.00000 0.00000 -0.00000 -0.00000 2.54912 R8 2.74123 0.00000 0.00000 0.00001 0.00001 2.74123 R9 2.53554 -0.00000 0.00000 -0.00000 -0.00000 2.53554 R10 2.44878 0.00001 0.00000 0.00003 0.00003 2.44881 R11 2.60880 0.00001 0.00000 0.00002 0.00002 2.60883 R12 2.49835 0.00000 0.00000 0.00000 0.00000 2.49835 R13 2.49887 0.00000 0.00000 0.00000 0.00000 2.49887 R14 2.56131 -0.00000 0.00000 -0.00000 -0.00000 2.56131 R15 2.17104 0.02329 0.00000 0.05000 0.05000 2.22104 R16 2.93982 0.00000 0.00000 0.00000 0.00000 2.93982 R17 2.92470 -0.00000 0.00000 -0.00000 -0.00000 2.92470 R18 2.89469 0.00000 0.00000 0.00000 0.00000 2.89470 R19 2.89269 -0.00000 0.00000 -0.00000 -0.00000 2.89269 R20 2.84859 0.00000 0.00000 0.00000 0.00000 2.84859 R21 2.06947 0.00000 0.00000 0.00000 0.00000 2.06947 R22 2.06506 -0.00000 0.00000 -0.00000 -0.00000 2.06506 R23 2.05968 -0.00000 0.00000 -0.00000 -0.00000 2.05968 R24 2.63334 0.00000 0.00000 0.00000 0.00000 2.63334 R25 2.63704 -0.00000 0.00000 -0.00000 -0.00000 2.63703 R26 2.06066 -0.00000 0.00000 -0.00000 -0.00000 2.06066 R27 2.06426 0.00000 0.00000 0.00000 0.00000 2.06426 R28 2.06363 0.00000 0.00000 0.00000 0.00000 2.06364 R29 2.61507 0.00000 0.00000 0.00000 0.00000 2.61507 R30 2.63055 0.00000 0.00000 0.00000 0.00000 2.63055 R31 2.04781 0.00000 0.00000 0.00000 0.00000 2.04781 R32 2.58574 -0.00001 0.00000 -0.00002 -0.00002 2.58573 R33 2.78747 0.00004 0.00000 0.00009 0.00009 2.78756 R34 2.62053 -0.00000 0.00000 -0.00000 -0.00000 2.62053 R35 2.04592 0.00000 0.00000 0.00000 0.00000 2.04592 R36 2.61807 -0.00000 0.00000 -0.00000 -0.00000 2.61807 R37 2.04693 0.00000 0.00000 0.00000 0.00000 2.04693 R38 2.04314 -0.00000 0.00000 -0.00000 -0.00000 2.04314 R39 2.04065 -0.00000 0.00000 -0.00001 -0.00001 2.04065 R40 2.64793 -0.00007 0.00000 -0.00015 -0.00015 2.64778 R41 2.64704 -0.00007 0.00000 -0.00015 -0.00015 2.64690 R42 2.04175 0.00000 0.00000 0.00000 0.00000 2.04175 R43 2.61861 0.00009 0.00000 0.00019 0.00019 2.61880 R44 2.04952 0.00001 0.00000 0.00002 0.00002 2.04954 R45 2.62063 0.00009 0.00000 0.00019 0.00019 2.62082 R46 2.04767 0.00000 0.00000 0.00001 0.00001 2.04767 R47 2.64597 -0.00017 0.00000 -0.00037 -0.00037 2.64560 R48 2.04867 0.00001 0.00000 0.00001 0.00001 2.04868 R49 2.64399 -0.00018 0.00000 -0.00038 -0.00038 2.64361 R50 2.04885 0.00001 0.00000 0.00001 0.00001 2.04887 R51 2.71716 0.00050 0.00000 0.00107 0.00107 2.71823 A1 1.56070 -0.00000 0.00000 -0.00001 -0.00001 1.56069 A2 1.87650 -0.00000 0.00000 -0.00000 -0.00000 1.87650 A3 2.09765 0.00000 0.00000 0.00000 0.00000 2.09765 A4 1.91309 -0.00000 0.00000 -0.00000 -0.00000 1.91309 A5 2.26410 -0.00000 0.00000 -0.00000 -0.00000 2.26409 A6 1.95077 0.00001 0.00000 0.00003 0.00003 1.95080 A7 1.79292 0.00000 0.00000 0.00000 0.00000 1.79292 A8 1.79178 -0.00000 0.00000 -0.00000 -0.00000 1.79177 A9 1.87135 0.00000 0.00000 0.00000 0.00000 1.87135 A10 1.90149 -0.00000 0.00000 -0.00000 -0.00000 1.90149 A11 1.92970 -0.00000 0.00000 -0.00000 -0.00000 1.92970 A12 1.92141 -0.00000 0.00000 -0.00000 -0.00000 1.92140 A13 1.91078 -0.00000 0.00000 -0.00000 -0.00000 1.91078 A14 1.92830 0.00000 0.00000 0.00001 0.00001 1.92830 A15 1.94037 -0.00000 0.00000 -0.00000 -0.00000 1.94036 A16 1.94834 0.00000 0.00000 0.00000 0.00000 1.94834 A17 1.85797 -0.00000 0.00000 -0.00000 -0.00000 1.85797 A18 1.92052 0.00000 0.00000 0.00000 0.00000 1.92052 A19 1.91225 -0.00000 0.00000 -0.00000 -0.00000 1.91224 A20 1.88228 -0.00000 0.00000 -0.00000 -0.00000 1.88228 A21 1.92774 0.00000 0.00000 0.00000 0.00000 1.92774 A22 1.89943 -0.00000 0.00000 -0.00000 -0.00000 1.89943 A23 1.87785 0.00000 0.00000 0.00000 0.00000 1.87785 A24 1.89349 -0.00000 0.00000 -0.00001 -0.00001 1.89348 A25 1.95306 0.00000 0.00000 0.00000 0.00000 1.95307 A26 1.91167 -0.00000 0.00000 -0.00000 -0.00000 1.91167 A27 2.13271 0.00000 0.00000 0.00000 0.00000 2.13271 A28 2.11512 -0.00000 0.00000 -0.00000 -0.00000 2.11512 A29 2.03535 -0.00000 0.00000 -0.00000 -0.00000 2.03535 A30 1.91672 -0.00000 0.00000 -0.00000 -0.00000 1.91672 A31 1.92917 0.00000 0.00000 0.00000 0.00000 1.92917 A32 1.91894 -0.00000 0.00000 -0.00000 -0.00000 1.91893 A33 1.90342 0.00000 0.00000 0.00000 0.00000 1.90342 A34 1.89923 0.00000 0.00000 0.00000 0.00000 1.89923 A35 1.89593 -0.00000 0.00000 -0.00000 -0.00000 1.89593 A36 1.98863 -0.00000 0.00000 -0.00001 -0.00001 1.98863 A37 2.11411 0.00000 0.00000 0.00000 0.00000 2.11411 A38 2.18044 0.00000 0.00000 0.00001 0.00001 2.18044 A39 2.07462 0.00000 0.00000 0.00000 0.00000 2.07462 A40 2.04852 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D121 0.00272 -0.00000 0.00000 -0.00000 -0.00000 0.00271 D122 3.14117 0.00000 0.00000 0.00000 0.00000 3.14117 D123 -3.14038 -0.00000 0.00000 -0.00001 -0.00001 -3.14039 D124 -0.00193 -0.00000 0.00000 -0.00000 -0.00000 -0.00193 Item Value Threshold Converged? Maximum Force 0.023293 0.000002 NO RMS Force 0.001445 0.000001 NO Maximum Displacement 0.044336 0.000006 NO RMS Displacement 0.003136 0.000004 NO Predicted change in Energy=-7.335470D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.754922 -1.549165 2.613894 2 9 0 -3.556800 -0.925880 1.740025 3 9 0 -6.938335 -0.987156 -1.493425 4 8 0 -0.783922 0.308212 -1.220532 5 7 0 -2.204504 2.003362 0.787684 6 7 0 1.568592 -1.037610 0.239779 7 7 0 -1.993385 2.744276 -0.319611 8 7 0 -3.829675 3.466118 0.770227 9 7 0 8.710847 0.779094 -1.741940 10 6 0 -1.507093 -0.179385 -0.116595 11 6 0 -0.867653 -1.538335 0.289022 12 6 0 -1.388686 0.832592 1.048399 13 6 0 -2.976619 -0.397505 -0.489891 14 6 0 -0.780325 -2.487679 -0.908601 15 6 0 0.497733 -1.349847 0.899328 16 6 0 -3.935310 -0.765163 0.452228 17 6 0 -3.420145 -0.236613 -1.803171 18 6 0 2.667692 -0.931610 1.068398 19 6 0 -5.270487 -0.969468 0.151291 20 6 0 -4.751629 -0.432539 -2.158845 21 6 0 -3.308224 2.436548 1.415729 22 6 0 2.413587 -1.171218 2.391382 23 6 0 -5.652045 -0.795686 -1.170531 24 6 0 3.972565 -0.574080 0.480654 25 6 0 -2.991849 3.610168 -0.285409 26 6 0 5.155703 -0.654970 1.226876 27 6 0 4.033550 -0.144647 -0.851174 28 6 0 6.372715 -0.306861 0.662815 29 6 0 5.246402 0.204239 -1.426239 30 6 0 6.419413 0.124973 -0.668093 31 6 0 7.680399 0.484987 -1.259176 32 1 0 -1.520235 -1.972150 1.054017 33 1 0 -0.344195 1.142375 1.133517 34 1 0 -1.719945 0.404229 1.994299 35 1 0 -0.119269 -2.066606 -1.666750 36 1 0 -1.769067 -2.645469 -1.345340 37 1 0 -0.381430 -3.453149 -0.590362 38 1 0 -1.022183 1.244809 -1.336263 39 1 0 -2.693998 0.040944 -2.558141 40 1 0 -5.981167 -1.250621 0.918122 41 1 0 -5.093190 -0.308595 -3.179275 42 1 0 -3.678523 1.980516 2.323399 43 1 0 3.092401 -1.139871 3.230628 44 1 0 -3.111973 4.369341 -1.044749 45 1 0 5.132377 -1.003512 2.253649 46 1 0 3.117006 -0.086663 -1.426270 47 1 0 7.286509 -0.372467 1.242459 48 1 0 5.291045 0.538552 -2.456657 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.443319 0.000000 3 F 8.739115 4.679074 0.000000 4 O 4.529980 4.239898 6.295177 0.000000 5 N 4.971287 3.363944 6.046140 2.987392 0.000000 6 N 2.561283 5.341617 8.681841 3.078648 4.876881 7 N 5.881521 4.489590 6.305074 2.865112 1.348936 8 N 7.040647 4.506065 5.883837 4.817893 2.186582 9 N 9.364338 12.865698 15.750502 9.520727 11.271323 10 C 3.801129 2.864541 5.660967 1.406913 2.463430 11 C 2.835119 3.116412 6.350913 2.386525 3.818305 12 C 3.566314 2.875986 6.369534 2.405984 1.450598 13 C 4.988407 2.363962 4.129161 2.416566 2.827104 14 C 3.955473 4.142855 6.365114 2.813240 5.007505 15 C 1.745168 4.162422 7.819970 2.980874 4.307964 16 C 5.223576 1.351859 3.585109 3.725789 3.282216 17 C 6.218074 3.612202 3.610668 2.754264 3.634253 18 C 2.535473 6.260625 9.941921 4.323194 5.694836 19 C 6.534985 2.337242 2.342460 4.862471 4.317750 20 C 7.372110 4.107577 2.352036 4.143892 4.593853 21 C 5.816413 3.387164 5.776039 4.225136 1.341748 22 C 1.715670 6.010821 10.128378 5.045661 5.828942 23 C 7.479227 3.588640 1.339950 4.991964 4.853330 24 C 3.981800 7.642063 11.095737 5.128026 6.700273 25 C 7.004496 4.999728 6.178143 4.080723 2.086448 26 C 4.700029 8.731805 12.400651 6.495897 7.837874 27 C 4.972803 8.058415 11.022911 4.852787 6.798023 28 C 6.075329 10.006940 13.501712 7.425818 8.883773 29 C 6.290508 9.423310 12.243029 6.034728 7.978364 30 C 6.757265 10.316402 13.429351 7.226812 8.945367 31 C 8.191500 11.715818 14.694539 8.466255 10.208154 32 H 2.790784 2.390164 6.067577 3.303904 4.042753 33 H 3.262509 3.868638 7.410696 2.535889 2.078857 34 H 3.213194 2.282078 6.428978 3.349701 2.061054 35 H 4.399531 4.972323 6.906151 2.506120 5.190095 36 H 4.821611 3.958845 5.430771 3.116138 5.133324 37 H 3.896628 4.679826 7.063261 3.834965 5.915752 38 H 5.154429 4.538692 6.325127 0.973332 2.546455 39 H 6.416654 4.489255 4.494998 2.347130 3.909633 40 H 6.952674 2.580414 2.607900 5.832251 4.986842 41 H 8.324676 5.190476 2.589807 4.773564 5.424611 42 H 5.674370 2.966864 5.831088 4.871833 2.128773 43 H 2.451874 6.817592 11.088537 6.077471 6.626092 44 H 7.960356 5.999351 6.598062 4.684387 3.127166 45 H 4.426016 8.704690 12.638945 6.985209 8.063509 46 H 4.903190 7.434339 10.095805 3.926257 6.130927 47 H 6.776952 10.868817 14.498589 8.465312 9.794422 48 H 7.116562 9.901569 12.361770 6.203732 8.297871 6 7 8 9 10 6 N 0.000000 7 N 5.225253 0.000000 8 N 7.050264 2.254054 0.000000 9 N 7.631476 10.975680 13.068885 0.000000 10 C 3.213003 2.970773 4.412543 10.390704 0.000000 11 C 2.487658 4.469728 5.835211 10.061956 1.555684 12 C 3.591241 2.427272 3.601564 10.478045 1.547685 13 C 4.647698 3.296443 4.152492 11.813081 1.531807 14 C 2.989797 5.402941 6.896716 10.072171 2.546307 15 C 1.295854 4.945031 6.475851 8.886165 2.534049 16 C 5.514735 4.084479 4.244528 12.927660 2.561822 17 C 5.450022 3.622470 4.527726 12.173593 2.550996 18 C 1.380531 6.096257 7.851413 6.880714 4.404416 19 C 6.839991 4.975243 4.704620 14.216874 3.854754 20 C 6.787098 4.591606 4.962760 13.523318 3.842120 21 C 6.102128 2.198841 1.322346 12.536989 3.526357 22 C 2.315440 6.488603 7.944264 7.780974 4.758719 23 C 7.361053 5.161511 5.024992 14.460260 4.321022 24 C 2.460075 6.873461 8.791018 5.405768 5.526223 25 C 6.532632 1.322069 1.355385 12.128048 4.073538 26 C 3.740072 8.065727 9.895904 4.848656 6.813512 27 C 2.839644 6.704654 8.803230 4.850142 5.589234 28 C 4.877761 8.959143 10.878220 3.525480 7.919287 29 C 4.224226 7.751834 9.891384 3.525976 6.889995 30 C 5.070138 8.818014 10.875469 2.613751 7.951496 31 C 6.474515 9.978440 12.061816 1.175323 9.282073 32 H 3.328243 4.935119 5.915134 10.957270 2.141147 33 H 3.034775 2.719834 4.204798 9.507577 2.159204 34 H 3.996463 3.302237 3.914649 11.086092 2.200406 35 H 2.746372 5.335887 7.093448 9.277641 2.809028 36 H 4.029613 5.491065 6.787726 11.032385 2.767672 37 H 3.213494 6.409351 7.849704 10.094925 3.494152 38 H 3.795453 2.055533 4.153736 9.752607 1.936765 39 H 5.211651 3.579089 4.909135 11.457816 2.723680 40 H 7.583165 5.778719 5.186368 15.068210 4.715456 41 H 7.523346 5.206389 5.607449 13.921222 4.717711 42 H 6.401780 3.226224 2.154577 13.094537 3.915847 43 H 3.358218 7.318197 8.670861 7.744405 5.769036 44 H 7.265867 2.101880 2.150592 12.375582 4.912028 45 H 4.093580 8.452459 10.124056 5.652244 7.097873 46 H 2.465279 5.946007 8.105752 5.669237 4.806884 47 H 5.843146 9.913152 11.769761 3.501638 8.900097 48 H 4.859188 7.905384 10.107964 3.501961 7.225372 11 12 13 14 15 11 C 0.000000 12 C 2.543507 0.000000 13 C 2.521098 2.530021 0.000000 14 C 1.530744 3.901813 3.060694 0.000000 15 C 1.507409 2.888570 3.861089 2.489318 0.000000 16 C 3.167799 3.064888 1.393503 3.843546 4.493732 17 C 3.547811 3.660802 1.395459 3.582764 4.888002 18 C 3.670724 4.423461 5.879777 4.268337 2.216355 19 C 4.441568 4.372711 2.449508 4.856942 5.828946 20 C 4.722299 4.816260 2.436657 4.643055 6.144077 21 C 4.798495 2.528286 3.431210 6.003397 5.393400 22 C 3.914234 4.502902 6.160737 4.777450 2.434877 23 C 5.056899 5.074561 2.789216 5.163826 6.512387 24 C 4.939051 5.571720 7.018853 5.308659 3.584907 25 C 5.599041 3.473341 4.012915 6.516359 6.179201 26 C 6.159604 6.713696 8.315542 6.569286 4.720892 27 C 5.221513 5.827865 7.024025 5.354110 4.125380 28 C 7.353855 7.854067 9.420562 7.641420 5.971530 29 C 6.584858 7.109363 8.298006 6.620862 5.511198 30 C 7.535516 8.025801 9.412234 7.662900 6.300651 31 C 8.919638 9.364509 10.721129 8.974603 7.721168 32 H 1.095115 2.807831 2.642766 2.159885 2.117401 33 H 2.858914 1.092781 3.454901 4.187809 2.640996 34 H 2.721751 1.089934 2.897103 4.203908 3.032134 35 H 2.159674 4.169988 3.512171 1.090453 2.734811 36 H 2.170122 4.239290 2.691341 1.092359 3.443189 37 H 2.162461 4.697624 4.010244 1.092029 2.723230 38 H 3.226658 2.447623 2.689491 3.764685 3.747032 39 H 3.733094 3.916334 2.133018 3.574501 4.906683 40 H 5.160094 5.044565 3.426021 5.649423 6.479687 41 H 5.603258 5.735755 3.423530 5.339023 6.998402 42 H 4.941862 2.861243 3.749967 6.229778 5.528147 43 H 4.949126 5.360305 7.157260 5.826475 3.494474 44 H 6.458836 4.456409 4.800938 7.243882 7.036940 45 H 6.336099 6.881000 8.581962 6.867505 4.840873 46 H 4.574613 5.222094 6.172980 4.606739 3.723524 47 H 8.292083 8.760640 10.408335 8.612490 6.867349 48 H 7.055620 7.549217 8.549774 6.958167 6.148538 16 17 18 19 20 16 C 0.000000 17 C 2.373096 0.000000 18 C 6.633778 6.766882 0.000000 19 C 1.383836 2.789402 7.991071 0.000000 20 C 2.755851 1.392028 8.106201 2.427805 0.000000 21 C 3.401840 4.185645 6.868530 4.129191 4.805482 22 C 6.650841 7.245701 1.368308 8.006478 8.520007 23 C 2.362510 2.386247 8.616804 1.386723 1.385420 24 C 7.910235 7.744798 1.475115 9.257366 9.115841 25 C 4.536270 4.157494 7.381798 5.133806 4.790623 26 C 9.124623 9.105019 2.508354 10.486240 10.472240 27 C 8.098557 7.514806 2.483875 9.394167 8.886633 28 C 10.320357 10.098818 3.779154 11.673254 11.477308 29 C 9.421901 8.685935 3.763391 10.699119 10.045039 30 C 10.453122 9.911410 4.266987 11.769578 11.283853 31 C 11.807475 11.137266 5.705399 13.108406 12.498263 32 H 2.766145 3.845162 4.315283 3.985558 4.809864 33 H 4.122980 4.470706 3.657475 5.449128 5.722366 34 H 2.941650 4.209766 4.679008 4.229665 5.209596 35 H 4.554777 3.776674 4.066498 5.571717 4.936709 36 H 3.385175 2.956054 5.333692 4.160388 3.801911 37 H 4.576279 4.588115 4.290313 5.533679 5.539212 38 H 3.965475 2.857068 4.912675 5.016366 4.171200 39 H 3.354546 1.083654 6.545637 3.873015 2.148829 40 H 2.153662 3.872013 8.656045 1.082656 3.413027 41 H 3.838873 2.167469 8.869169 3.400126 1.083191 42 H 3.332562 4.691588 7.094361 3.994347 5.202394 43 H 7.566283 8.280595 2.213366 8.913431 9.543351 44 H 5.411280 4.678139 8.122192 5.881545 5.194972 45 H 9.247966 9.496923 2.735810 10.613230 10.839266 46 H 7.329684 6.549723 2.671925 8.580098 7.910228 47 H 11.256460 11.132239 4.655792 12.618447 12.509566 48 H 9.761501 8.769991 4.633505 10.982781 10.093909 21 22 23 24 25 21 C 0.000000 22 C 6.834251 0.000000 23 C 4.757055 8.825115 0.000000 24 C 7.933986 2.537295 9.767735 0.000000 25 C 2.090776 7.697115 5.222225 8.160750 0.000000 26 C 9.012836 3.023539 11.071349 1.401144 9.319925 27 C 8.105742 3.767267 9.712702 1.400678 7.985922 28 C 10.090280 4.405650 12.173535 2.421840 10.194964 29 C 9.286636 4.948833 10.947209 2.421710 8.987247 30 C 10.213355 5.204531 12.116937 2.792017 10.043151 31 C 11.476652 6.618829 13.394104 4.230445 11.162967 32 H 4.771200 4.231429 4.837823 5.696859 5.926380 33 H 3.246535 3.813174 6.102293 4.691148 3.887598 34 H 2.643424 4.441373 5.188194 5.971003 4.134350 35 H 6.320562 4.866776 5.698516 4.856139 6.510421 36 H 5.984930 5.799232 4.304622 6.371126 6.461551 37 H 6.875976 4.680825 5.931112 5.328544 7.536427 38 H 3.770899 5.615784 5.062283 5.617566 3.252507 39 H 4.680580 7.214882 3.372751 7.352251 4.241861 40 H 4.581206 8.523420 2.162813 9.986284 5.831962 41 H 5.642337 9.387653 2.141174 9.780259 5.305355 42 H 1.081181 6.859435 4.879511 8.274106 3.151692 43 H 7.553319 1.079864 9.795611 2.942306 8.481950 44 H 3.134989 8.546145 5.757195 8.772396 1.080450 45 H 9.153134 2.727438 11.316888 2.161732 9.681730 46 H 7.465060 4.030573 8.801384 2.146140 7.230921 47 H 10.962160 5.069852 13.168440 3.406349 11.128359 48 H 9.620041 5.891227 11.098897 3.406484 9.097003 26 27 28 29 30 26 C 0.000000 27 C 2.416185 0.000000 28 C 1.385808 2.791088 0.000000 29 C 2.790248 1.386878 2.427746 0.000000 30 C 2.407526 2.408020 1.399992 1.398937 0.000000 31 C 3.722103 3.723226 2.455832 2.455824 1.438428 32 H 6.806834 6.149313 8.076193 7.528327 8.390566 33 H 5.786886 4.975950 6.887578 6.219906 7.072999 34 H 6.998956 6.442103 8.232233 7.763380 8.568283 35 H 6.179896 4.648117 7.118246 5.831381 6.968120 36 H 7.650543 6.337875 8.705767 7.572594 8.670941 37 H 6.464673 5.523246 7.555663 6.763702 7.685080 38 H 6.953065 5.265580 7.815914 6.355001 7.554987 39 H 8.742337 6.943204 9.628126 8.022332 9.307718 40 H 11.157061 10.229767 12.392509 11.561615 12.577072 41 H 11.161270 9.420419 12.092503 10.499680 11.791270 42 H 9.283949 8.606411 10.441122 9.842217 10.693942 43 H 2.916739 4.305501 4.248298 5.304033 5.279097 44 H 9.937728 8.454114 10.711767 9.346445 10.440491 45 H 1.084568 3.403674 2.134131 3.874692 3.386224 46 H 3.393883 1.083582 3.874585 2.149175 3.394925 47 H 2.149508 3.875170 1.084117 3.408309 2.156272 48 H 3.874433 2.150728 3.408202 1.084214 2.154814 31 32 33 34 35 31 C 0.000000 32 H 9.800003 0.000000 33 H 8.399479 3.330114 0.000000 34 H 9.947768 2.563433 1.782833 0.000000 35 H 8.216542 3.061732 4.264933 4.697922 0.000000 36 H 9.954877 2.504434 4.745814 4.522859 1.777700 37 H 8.997183 2.488819 4.908359 4.832335 1.774779 38 H 8.736029 4.038604 2.563196 3.505152 3.448180 39 H 10.464826 4.298599 4.512545 4.669632 3.444644 40 H 13.942430 4.520950 6.127665 4.696243 6.458270 41 H 12.941450 5.783959 6.577114 6.217134 5.488007 42 H 12.004023 4.679007 3.638137 2.535551 6.705876 43 H 6.621800 5.167856 4.627820 5.203021 5.929416 44 H 11.472117 6.866801 4.776897 5.186103 7.124926 45 H 4.587808 6.828954 5.987685 7.000237 6.639238 46 H 4.602093 5.586670 4.476936 5.944523 3.801510 47 H 2.673678 8.952834 7.780377 9.071093 8.135056 48 H 2.673171 8.063621 6.708941 8.305602 6.056591 36 37 38 39 40 36 H 0.000000 37 H 1.774225 0.000000 38 H 3.961336 4.799765 0.000000 39 H 3.089206 4.629126 2.395254 0.000000 40 H 4.981029 6.203524 5.991740 4.955605 0.000000 41 H 4.458037 6.228272 4.731052 2.502820 4.297043 42 H 6.205272 6.991820 4.581543 5.344217 4.209182 43 H 6.843988 5.658508 6.593405 8.269618 9.364272 44 H 7.148518 8.297812 3.770265 4.604354 6.608261 45 H 7.954789 6.670171 7.471347 9.246424 11.196229 46 H 5.516134 4.926562 4.349000 5.921586 9.467192 47 H 9.688482 8.464462 8.848714 10.687655 13.300660 48 H 7.824205 7.182875 6.450653 8.001176 11.901808 41 42 43 44 45 41 H 0.000000 42 H 6.125416 0.000000 43 H 10.429850 7.510346 0.000000 44 H 5.510399 4.167959 9.334051 0.000000 45 H 11.600077 9.302755 2.265962 10.378645 0.000000 46 H 8.398189 8.031965 4.774573 7.668227 4.294663 47 H 13.145826 11.266627 4.704494 11.655234 2.461911 48 H 10.443762 10.265542 6.324267 9.342330 4.958842 46 47 48 46 H 0.000000 47 H 4.958685 0.000000 48 H 2.485767 4.300615 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2892171 0.0617077 0.0598233 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3107.2480025794 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : TetraHydroFuran, Eps= 7.425700 Eps(inf)= 1.974025 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-44069.chk" B after Tr= 0.000427 0.000150 -0.000217 Rot= 1.000000 -0.000007 -0.000012 -0.000010 Ang= -0.00 deg. ExpMin= 1.17D-01 ExpMax= 2.19D+04 ExpMxC= 3.30D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 1009 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 1009 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= 41292300. Iteration 1 A*A^-1 deviation from unit magnitude is 4.22D-15 for 1666. Iteration 1 A*A^-1 deviation from orthogonality is 2.66D-15 for 3494 808. Iteration 1 A^-1*A deviation from unit magnitude is 4.22D-15 for 1666. Iteration 1 A^-1*A deviation from orthogonality is 3.00D-15 for 3289 2868. Error on total polarization charges = 0.00946 SCF Done: E(RM062X) = -1794.87932424 A.U. after 10 cycles NFock= 10 Conv=0.84D-08 -V/T= 2.0070 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000036740 0.000010576 0.000003961 2 9 0.000002332 -0.000003712 -0.000000369 3 9 0.000002514 0.000002759 0.000001381 4 8 0.000003207 -0.000002043 0.000004061 5 7 0.000047214 0.000039658 0.000047763 6 7 0.000001365 0.000015340 -0.000010867 7 7 -0.000008803 -0.000007653 -0.000005369 8 7 -0.000000456 -0.000005579 0.000004828 9 7 -0.035995898 -0.010269603 0.016865382 10 6 0.000006547 0.000005469 -0.000007128 11 6 0.000000670 0.000008026 -0.000005436 12 6 -0.000016367 -0.000021685 -0.000015783 13 6 -0.000006981 0.000019109 0.000014849 14 6 0.000015462 0.000001905 -0.000004771 15 6 0.000018752 -0.000022451 -0.000009865 16 6 -0.000002703 0.000006098 0.000000995 17 6 0.000001832 -0.000009635 -0.000003059 18 6 0.000019879 -0.000023890 -0.000045541 19 6 0.000001411 -0.000003196 -0.000000035 20 6 -0.000000446 0.000007667 0.000001371 21 6 -0.000030509 -0.000029942 -0.000023888 22 6 -0.000014759 0.000011078 0.000029344 23 6 -0.000001686 -0.000004411 -0.000000955 24 6 -0.000101556 -0.000024655 0.000043135 25 6 0.000000304 -0.000000835 0.000003881 26 6 0.000168431 0.000019722 -0.000007313 27 6 0.000102786 0.000050049 -0.000117092 28 6 -0.000012569 -0.000135395 0.000418943 29 6 -0.000374448 0.000033623 -0.000244664 30 6 0.000900128 0.000255351 -0.000416024 31 6 0.035221974 0.010056191 -0.016504281 32 1 -0.000015869 -0.000002657 -0.000016615 33 1 -0.000000380 0.000003993 0.000000195 34 1 0.000006096 -0.000004939 0.000002378 35 1 -0.000005178 0.000004845 -0.000005028 36 1 -0.000000327 -0.000003327 0.000003804 37 1 0.000004912 0.000002270 -0.000005167 38 1 -0.000008117 0.000000942 -0.000003620 39 1 0.000000092 -0.000001247 -0.000000134 40 1 -0.000000257 0.000001523 0.000000403 41 1 0.000000198 0.000000150 0.000000296 42 1 0.000012608 0.000011340 0.000015425 43 1 0.000002514 -0.000007013 0.000002833 44 1 -0.000000197 0.000001067 0.000005846 45 1 0.000018977 0.000007061 -0.000011531 46 1 0.000012714 0.000008758 -0.000010040 47 1 -0.000009127 -0.000003869 -0.000007853 48 1 -0.000003027 0.000003167 0.000011354 ------------------------------------------------------------------- Cartesian Forces: Max 0.035995898 RMS 0.004788041 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.041056789 RMS 0.002547071 Search for a local minimum. Step number 113 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 14 15 16 17 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 63 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 -1 0 0 0 -1 0 0 -1 0 -1 -1 0 0 -1 0 ITU= -1 0 0 -1 -1 0 -1 0 0 -1 -1 0 0 -1 0 -1 -1 0 0 -1 ITU= 0 0 -1 -1 -1 0 -1 0 0 -1 -1 0 -1 -1 0 0 0 0 0 -1 Use linear search instead of GDIIS. Skip linear search -- no minimum in search direction. Steepest descent instead of Quadratic search. Steepest descent step scaled to max of 0.05000. Iteration 1 RMS(Cart)= 0.00314026 RMS(Int)= 0.00000016 Iteration 2 RMS(Cart)= 0.00000031 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29789 0.00002 0.00000 0.00002 0.00002 3.29791 R2 3.24215 -0.00004 0.00000 -0.00005 -0.00005 3.24210 R3 2.55464 0.00000 0.00000 0.00000 0.00000 2.55464 R4 2.53214 -0.00000 0.00000 -0.00000 -0.00000 2.53213 R5 2.65868 -0.00000 0.00000 -0.00000 -0.00000 2.65868 R6 1.83933 0.00000 0.00000 0.00000 0.00000 1.83933 R7 2.54912 0.00000 0.00000 0.00000 0.00000 2.54912 R8 2.74123 -0.00000 0.00000 -0.00001 -0.00001 2.74123 R9 2.53554 0.00000 0.00000 0.00000 0.00000 2.53554 R10 2.44881 -0.00002 0.00000 -0.00003 -0.00003 2.44878 R11 2.60883 -0.00002 0.00000 -0.00002 -0.00002 2.60880 R12 2.49835 -0.00000 0.00000 -0.00000 -0.00000 2.49835 R13 2.49887 -0.00000 0.00000 -0.00000 -0.00000 2.49887 R14 2.56131 0.00000 0.00000 0.00000 0.00000 2.56131 R15 2.22104 -0.04106 0.00000 -0.05000 -0.05000 2.17104 R16 2.93982 0.00000 0.00000 0.00000 0.00000 2.93982 R17 2.92470 0.00000 0.00000 0.00000 0.00000 2.92470 R18 2.89470 -0.00000 0.00000 -0.00000 -0.00000 2.89469 R19 2.89269 0.00000 0.00000 0.00000 0.00000 2.89269 R20 2.84859 -0.00000 0.00000 -0.00001 -0.00001 2.84858 R21 2.06947 -0.00000 0.00000 -0.00000 -0.00000 2.06947 R22 2.06506 0.00000 0.00000 0.00000 0.00000 2.06506 R23 2.05968 0.00000 0.00000 0.00000 0.00000 2.05968 R24 2.63334 -0.00000 0.00000 -0.00000 -0.00000 2.63334 R25 2.63703 0.00000 0.00000 0.00000 0.00000 2.63704 R26 2.06066 0.00000 0.00000 0.00000 0.00000 2.06066 R27 2.06426 -0.00000 0.00000 -0.00000 -0.00000 2.06426 R28 2.06364 -0.00000 0.00000 -0.00000 -0.00000 2.06363 R29 2.61507 -0.00000 0.00000 -0.00000 -0.00000 2.61507 R30 2.63055 -0.00000 0.00000 -0.00000 -0.00000 2.63055 R31 2.04781 -0.00000 0.00000 -0.00000 -0.00000 2.04781 R32 2.58573 0.00001 0.00000 0.00002 0.00002 2.58574 R33 2.78756 -0.00008 0.00000 -0.00010 -0.00010 2.78747 R34 2.62053 0.00000 0.00000 0.00000 0.00000 2.62053 R35 2.04592 -0.00000 0.00000 -0.00000 -0.00000 2.04592 R36 2.61807 0.00000 0.00000 0.00000 0.00000 2.61807 R37 2.04693 -0.00000 0.00000 -0.00000 -0.00000 2.04693 R38 2.04314 0.00000 0.00000 0.00000 0.00000 2.04314 R39 2.04065 0.00000 0.00000 0.00001 0.00001 2.04065 R40 2.64778 0.00013 0.00000 0.00015 0.00015 2.64793 R41 2.64690 0.00012 0.00000 0.00015 0.00015 2.64704 R42 2.04175 -0.00000 0.00000 -0.00000 -0.00000 2.04175 R43 2.61880 -0.00016 0.00000 -0.00019 -0.00019 2.61861 R44 2.04954 -0.00001 0.00000 -0.00002 -0.00002 2.04952 R45 2.62082 -0.00015 0.00000 -0.00019 -0.00019 2.62063 R46 2.04767 -0.00001 0.00000 -0.00001 -0.00001 2.04767 R47 2.64560 0.00030 0.00000 0.00037 0.00037 2.64597 R48 2.04868 -0.00001 0.00000 -0.00001 -0.00001 2.04867 R49 2.64361 0.00031 0.00000 0.00038 0.00038 2.64399 R50 2.04887 -0.00001 0.00000 -0.00001 -0.00001 2.04885 R51 2.71823 -0.00088 0.00000 -0.00107 -0.00107 2.71716 A1 1.56069 0.00000 0.00000 0.00001 0.00001 1.56070 A2 1.87650 -0.00000 0.00000 -0.00000 -0.00000 1.87650 A3 2.09765 -0.00000 0.00000 -0.00000 -0.00000 2.09765 A4 1.91309 0.00000 0.00000 0.00000 0.00000 1.91309 A5 2.26409 0.00000 0.00000 0.00000 0.00000 2.26409 A6 1.95080 -0.00002 0.00000 -0.00003 -0.00003 1.95077 A7 1.79292 -0.00000 0.00000 -0.00000 -0.00000 1.79292 A8 1.79177 0.00000 0.00000 0.00000 0.00000 1.79177 A9 1.87135 -0.00000 0.00000 -0.00000 -0.00000 1.87135 A10 1.90149 -0.00000 0.00000 -0.00000 -0.00000 1.90149 A11 1.92970 0.00000 0.00000 0.00000 0.00000 1.92970 A12 1.92140 0.00000 0.00000 0.00000 0.00000 1.92141 A13 1.91078 -0.00000 0.00000 -0.00000 -0.00000 1.91078 A14 1.92830 0.00000 0.00000 0.00000 0.00000 1.92830 A15 1.94036 0.00000 0.00000 0.00000 0.00000 1.94037 A16 1.94834 -0.00000 0.00000 -0.00000 -0.00000 1.94834 A17 1.85797 0.00000 0.00000 0.00000 0.00000 1.85797 A18 1.92052 -0.00000 0.00000 -0.00000 -0.00000 1.92052 A19 1.91224 -0.00000 0.00000 -0.00000 -0.00000 1.91224 A20 1.88228 0.00000 0.00000 0.00000 0.00000 1.88228 A21 1.92774 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0.00001 0.00001 2.10986 A59 2.25185 0.00001 0.00000 0.00002 0.00002 2.25187 A60 2.06681 -0.00000 0.00000 -0.00000 -0.00000 2.06681 A61 2.08225 -0.00000 0.00000 -0.00000 -0.00000 2.08225 A62 2.13412 0.00000 0.00000 0.00000 0.00000 2.13413 A63 2.11854 -0.00004 0.00000 -0.00004 -0.00004 2.11850 A64 2.08481 -0.00006 0.00000 -0.00007 -0.00007 2.08475 A65 2.07983 0.00009 0.00000 0.00011 0.00011 2.07994 A66 2.00136 0.00000 0.00000 0.00000 0.00000 2.00136 A67 2.12467 -0.00000 0.00000 -0.00000 -0.00000 2.12467 A68 2.15715 0.00000 0.00000 0.00000 0.00000 2.15715 A69 2.10631 0.00001 0.00000 0.00001 0.00001 2.10632 A70 2.09971 0.00001 0.00000 0.00002 0.00002 2.09972 A71 2.07710 -0.00002 0.00000 -0.00003 -0.00003 2.07707 A72 2.10536 0.00001 0.00000 0.00001 0.00001 2.10538 A73 2.07627 0.00001 0.00000 0.00001 0.00001 2.07629 A74 2.10155 -0.00002 0.00000 -0.00003 -0.00003 2.10152 A75 2.08716 -0.00009 0.00000 -0.00011 -0.00011 2.08704 A76 2.10296 0.00004 0.00000 0.00005 0.00005 2.10301 A77 2.09305 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3.13971 -0.00000 0.00000 -0.00000 -0.00000 3.13971 D30 -0.92616 0.00001 0.00000 0.00002 0.00002 -0.92614 D31 1.22569 0.00001 0.00000 0.00001 0.00001 1.22570 D32 -3.00771 0.00001 0.00000 0.00001 0.00001 -3.00769 D33 -2.99227 0.00001 0.00000 0.00002 0.00002 -2.99225 D34 -0.84042 0.00001 0.00000 0.00002 0.00002 -0.84040 D35 1.20937 0.00001 0.00000 0.00002 0.00002 1.20939 D36 1.16788 0.00001 0.00000 0.00002 0.00002 1.16790 D37 -2.96345 0.00001 0.00000 0.00001 0.00001 -2.96344 D38 -0.91367 0.00001 0.00000 0.00001 0.00001 -0.91365 D39 1.29055 0.00000 0.00000 0.00000 0.00000 1.29056 D40 -0.78993 0.00001 0.00000 0.00001 0.00001 -0.78993 D41 -2.90099 0.00001 0.00000 0.00001 0.00001 -2.90099 D42 -2.94515 0.00000 0.00000 0.00000 0.00000 -2.94515 D43 1.25755 0.00000 0.00000 0.00000 0.00000 1.25755 D44 -0.85351 0.00000 0.00000 0.00000 0.00000 -0.85351 D45 -0.83258 0.00000 0.00000 0.00000 0.00000 -0.83258 D46 -2.91306 0.00000 0.00000 0.00000 0.00000 -2.91306 D47 1.25906 0.00000 0.00000 0.00000 0.00000 1.25907 D48 -3.04220 0.00001 0.00000 0.00001 0.00001 -3.04219 D49 0.10059 0.00001 0.00000 0.00001 0.00001 0.10060 D50 1.18305 0.00001 0.00000 0.00001 0.00001 1.18307 D51 -1.95734 0.00001 0.00000 0.00002 0.00002 -1.95733 D52 -0.93582 0.00001 0.00000 0.00001 0.00001 -0.93581 D53 2.20697 0.00001 0.00000 0.00001 0.00001 2.20698 D54 1.10770 -0.00001 0.00000 -0.00001 -0.00001 1.10769 D55 -0.99319 -0.00001 0.00000 -0.00001 -0.00001 -0.99320 D56 -3.08621 -0.00000 0.00000 -0.00000 -0.00000 -3.08622 D57 -1.06000 -0.00000 0.00000 -0.00001 -0.00001 -1.06000 D58 3.12229 -0.00000 0.00000 -0.00001 -0.00001 3.12228 D59 1.02927 -0.00000 0.00000 -0.00000 -0.00000 1.02927 D60 -3.12668 -0.00000 0.00000 -0.00000 -0.00000 -3.12668 D61 1.05561 -0.00000 0.00000 -0.00001 -0.00001 1.05561 D62 -1.03741 -0.00000 0.00000 -0.00000 -0.00000 -1.03741 D63 1.85868 0.00000 0.00000 0.00000 0.00000 1.85868 D64 -1.28536 0.00001 0.00000 0.00001 0.00001 -1.28535 D65 -2.26143 0.00000 0.00000 0.00000 0.00000 -2.26143 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0.00001 0.02054 D103 0.00789 -0.00000 0.00000 -0.00000 -0.00000 0.00789 D104 -3.12080 -0.00000 0.00000 -0.00000 -0.00000 -3.12080 D105 3.13567 -0.00001 0.00000 -0.00001 -0.00001 3.13566 D106 -0.00348 -0.00000 0.00000 -0.00000 -0.00000 -0.00348 D107 -0.00617 -0.00000 0.00000 -0.00000 -0.00000 -0.00617 D108 3.13786 0.00000 0.00000 0.00000 0.00000 3.13787 D109 -0.00433 0.00000 0.00000 0.00000 0.00000 -0.00433 D110 -3.13951 0.00000 0.00000 0.00000 0.00000 -3.13951 D111 3.12452 0.00001 0.00000 0.00001 0.00001 3.12453 D112 -0.01066 0.00000 0.00000 0.00000 0.00000 -0.01065 D113 0.00093 0.00000 0.00000 0.00001 0.00001 0.00093 D114 -3.13915 0.00001 0.00000 0.00001 0.00001 -3.13914 D115 3.14005 -0.00000 0.00000 -0.00000 -0.00000 3.14004 D116 -0.00003 -0.00000 0.00000 -0.00000 -0.00000 -0.00003 D117 -0.00102 -0.00000 0.00000 -0.00000 -0.00000 -0.00102 D118 -3.13948 -0.00001 0.00000 -0.00001 -0.00001 -3.13948 D119 3.13420 0.00000 0.00000 0.00000 0.00000 3.13420 D120 -0.00426 -0.00000 0.00000 -0.00000 -0.00000 -0.00426 D121 0.00271 -0.00000 0.00000 -0.00000 -0.00000 0.00271 D122 3.14117 0.00000 0.00000 0.00000 0.00000 3.14117 D123 -3.14039 -0.00000 0.00000 -0.00000 -0.00000 -3.14039 D124 -0.00193 0.00000 0.00000 0.00000 0.00000 -0.00193 Item Value Threshold Converged? Maximum Force 0.041057 0.000002 NO RMS Force 0.002547 0.000001 NO Maximum Displacement 0.044464 0.000006 NO RMS Displacement 0.003140 0.000004 NO Predicted change in Energy=-1.971840D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.755700 -1.549033 2.613584 2 9 0 -3.556071 -0.925849 1.740024 3 9 0 -6.937854 -0.987283 -1.493162 4 8 0 -0.783468 0.308311 -1.220749 5 7 0 -2.203955 2.003412 0.787568 6 7 0 1.569175 -1.037417 0.239409 7 7 0 -1.992955 2.744317 -0.319756 8 7 0 -3.829187 3.466098 0.770220 9 7 0 8.687318 0.772991 -1.731624 10 6 0 -1.506540 -0.179310 -0.116760 11 6 0 -0.867025 -1.538241 0.288805 12 6 0 -1.388077 0.832673 1.048224 13 6 0 -2.976085 -0.397481 -0.489943 14 6 0 -0.779738 -2.487573 -0.908829 15 6 0 0.498390 -1.349707 0.899024 16 6 0 -3.934690 -0.765160 0.452254 17 6 0 -3.419716 -0.236622 -1.803192 18 6 0 2.668299 -0.931385 1.067972 19 6 0 -5.269882 -0.969516 0.151424 20 6 0 -4.751220 -0.432599 -2.158760 21 6 0 -3.307645 2.436559 1.415695 22 6 0 2.414312 -1.171018 2.390983 23 6 0 -5.651547 -0.795765 -1.170371 24 6 0 3.973065 -0.573781 0.480164 25 6 0 -2.991451 3.610167 -0.285486 26 6 0 5.156298 -0.654647 1.226391 27 6 0 4.033841 -0.144291 -0.851737 28 6 0 6.373198 -0.306490 0.662362 29 6 0 5.246492 0.204688 -1.426930 30 6 0 6.419705 0.125443 -0.668726 31 6 0 7.680122 0.485419 -1.259663 32 1 0 -1.519543 -1.972085 1.053838 33 1 0 -0.343591 1.142494 1.133258 34 1 0 -1.719245 0.404302 1.994153 35 1 0 -0.118748 -2.066469 -1.667020 36 1 0 -1.768502 -2.645398 -1.345501 37 1 0 -0.380782 -3.453029 -0.590624 38 1 0 -1.021772 1.244899 -1.336466 39 1 0 -2.693636 0.040947 -2.558221 40 1 0 -5.980493 -1.250681 0.918314 41 1 0 -5.092864 -0.308683 -3.179165 42 1 0 -3.677849 1.980532 2.323406 43 1 0 3.093182 -1.139647 3.230186 44 1 0 -3.111667 4.369324 -1.044828 45 1 0 5.133036 -1.003219 2.253146 46 1 0 3.117225 -0.086360 -1.426717 47 1 0 7.287029 -0.372058 1.241938 48 1 0 5.291013 0.539036 -2.457335 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.443291 0.000000 3 F 8.739091 4.679073 0.000000 4 O 4.529997 4.239889 6.295177 0.000000 5 N 4.971293 3.363920 6.046138 2.987389 0.000000 6 N 2.561289 5.341576 8.681812 3.078631 4.876846 7 N 5.881534 4.489559 6.305058 2.865096 1.348936 8 N 7.040648 4.506031 5.883819 4.817882 2.186580 9 N 9.337194 12.838963 15.725821 9.495930 11.246337 10 C 3.801138 2.864532 5.660962 1.406911 2.463427 11 C 2.835129 3.116412 6.350900 2.386522 3.818304 12 C 3.566323 2.875967 6.369530 2.405982 1.450595 13 C 4.988404 2.363960 4.129156 2.416566 2.827102 14 C 3.955480 4.142877 6.365117 2.813231 5.007504 15 C 1.745181 4.162402 7.819952 2.980876 4.307958 16 C 5.223558 1.351859 3.585105 3.725786 3.282205 17 C 6.218073 3.612202 3.610666 2.754269 3.634262 18 C 2.535437 6.260548 9.941867 4.323168 5.694780 19 C 6.534961 2.337243 2.342458 4.862470 4.317741 20 C 7.372101 4.107578 2.352034 4.143896 4.593861 21 C 5.816413 3.387136 5.776034 4.225133 1.341749 22 C 1.715645 6.010767 10.128344 5.045673 5.828922 23 C 7.479208 3.588641 1.339948 4.991966 4.853330 24 C 3.981713 7.641930 11.095638 5.127943 6.700150 25 C 7.004505 4.999693 6.178117 4.080707 2.086446 26 C 4.699946 8.731709 12.400610 6.495890 7.837803 27 C 4.972721 8.058214 11.022711 4.852574 6.797797 28 C 6.075151 10.006764 13.501625 7.425762 8.883629 29 C 6.290350 9.422994 12.242690 6.034373 7.978005 30 C 6.757098 10.316171 13.429157 7.226608 8.945114 31 C 8.190766 11.715025 14.693828 8.465531 10.207371 32 H 2.790791 2.390169 6.067548 3.303901 4.042758 33 H 3.262534 3.868622 7.410692 2.535884 2.078854 34 H 3.213187 2.282063 6.428978 3.349700 2.061053 35 H 4.399542 4.972338 6.906162 2.506110 5.190088 36 H 4.821615 3.958879 5.430779 3.116127 5.133326 37 H 3.896632 4.679852 7.063262 3.834956 5.915752 38 H 5.154451 4.538679 6.325126 0.973333 2.546452 39 H 6.416660 4.489254 4.494997 2.347139 3.909650 40 H 6.952644 2.580416 2.607899 5.832249 4.986828 41 H 8.324669 5.190477 2.589806 4.773570 5.424624 42 H 5.674362 2.966852 5.831103 4.871838 2.128775 43 H 2.451860 6.817541 11.088505 6.077485 6.626075 44 H 7.960368 5.999313 6.598027 4.684367 3.127165 45 H 4.425935 8.704589 12.638888 6.985204 8.063448 46 H 4.903086 7.434102 10.095578 3.926014 6.130674 47 H 6.776794 10.868652 14.498503 8.465261 9.794288 48 H 7.116412 9.901242 12.361410 6.203361 8.297490 6 7 8 9 10 6 N 0.000000 7 N 5.225222 0.000000 8 N 7.050228 2.254055 0.000000 9 N 7.604637 10.952065 13.045111 0.000000 10 C 3.212977 2.970758 4.412530 10.364815 0.000000 11 C 2.487637 4.469716 5.835201 10.035407 1.555684 12 C 3.591205 2.427267 3.601559 10.452019 1.547686 13 C 4.647672 3.296423 4.152474 11.787567 1.531806 14 C 2.989781 5.402922 6.896705 10.046562 2.546309 15 C 1.295838 4.945024 6.475839 8.859159 2.534046 16 C 5.514703 4.084454 4.244500 12.901562 2.561818 17 C 5.450002 3.622461 4.527720 12.149268 2.550996 18 C 1.380519 6.096217 7.851359 6.853555 4.404371 19 C 6.839960 4.975220 4.704592 14.191040 3.854750 20 C 6.787077 4.591597 4.962753 13.499266 3.842119 21 C 6.102092 2.198844 1.322344 12.512082 3.526353 22 C 2.315464 6.488602 7.944243 7.754074 4.758711 23 C 7.361026 5.161494 5.024975 14.435340 4.321019 24 C 2.460002 6.873358 8.790899 5.378659 5.526119 25 C 6.532600 1.322069 1.355386 12.105145 4.073520 26 C 3.740067 8.065689 9.895836 4.822458 6.813472 27 C 2.839516 6.704426 8.803003 4.823946 5.589028 28 C 4.877682 8.959045 10.878083 3.500229 7.919183 29 C 4.223999 7.751460 9.891016 3.500727 6.889661 30 C 5.069970 8.817773 10.875216 2.586724 7.951282 31 C 6.473787 9.977698 12.061055 1.148864 9.281316 32 H 3.328225 4.935112 5.915128 10.930428 2.141147 33 H 3.034741 2.719832 4.204796 9.481634 2.159204 34 H 3.996422 3.302236 3.914647 11.059561 2.200409 35 H 2.746362 5.335863 7.093433 9.252756 2.809028 36 H 4.029594 5.491044 6.787716 11.007208 2.767675 37 H 3.213482 6.409334 7.849695 10.069338 3.494154 38 H 3.795438 2.055517 4.153724 9.728580 1.936764 39 H 5.211637 3.579091 4.909140 11.434390 2.723683 40 H 7.583131 5.778693 5.186335 15.042011 4.715451 41 H 7.523328 5.206387 5.607450 13.898158 4.717710 42 H 6.401743 3.226227 2.154576 13.069000 3.915853 43 H 3.358243 7.318201 8.670843 7.718296 5.769032 44 H 7.265837 2.101879 2.150593 12.354001 4.912008 45 H 4.093582 8.452432 10.123997 5.627276 7.097834 46 H 2.465146 5.945758 8.105500 5.644235 4.806644 47 H 5.843083 9.913061 11.769631 3.480519 8.900003 48 H 4.858982 7.904979 10.107563 3.480845 7.225028 11 12 13 14 15 11 C 0.000000 12 C 2.543510 0.000000 13 C 2.521094 2.530021 0.000000 14 C 1.530744 3.901816 3.060701 0.000000 15 C 1.507406 2.888564 3.861081 2.489314 0.000000 16 C 3.167796 3.064880 1.393502 3.843563 4.493718 17 C 3.547801 3.660809 1.395459 3.582757 4.887994 18 C 3.670680 4.423401 5.879730 4.268304 2.216312 19 C 4.441562 4.372705 2.449506 4.856957 5.828929 20 C 4.722286 4.816264 2.436655 4.643050 6.144066 21 C 4.798493 2.528285 3.431206 6.003399 5.393391 22 C 3.914227 4.502881 6.160720 4.777450 2.434877 23 C 5.056888 5.074560 2.789213 5.163831 6.512372 24 C 4.938955 5.571594 7.018752 5.308581 3.584811 25 C 5.599026 3.473336 4.012890 6.516338 6.179192 26 C 6.159564 6.713621 8.315503 6.569269 4.720845 27 C 5.221343 5.827650 7.023821 5.353948 4.125240 28 C 7.353746 7.853914 9.420466 7.641351 5.971405 29 C 6.584576 7.109026 8.297670 6.620584 5.510960 30 C 7.535327 8.025556 9.412029 7.662733 6.300466 31 C 8.918894 9.363715 10.720388 8.973905 7.720420 32 H 1.095115 2.807844 2.642755 2.159885 2.117399 33 H 2.858920 1.092782 3.454900 4.187808 2.640997 34 H 2.721757 1.089934 2.897108 4.203917 3.032122 35 H 2.159675 4.169984 3.512179 1.090453 2.734811 36 H 2.170119 4.239296 2.691351 1.092358 3.443183 37 H 2.162462 4.697628 4.010250 1.092029 2.723226 38 H 3.226657 2.447622 2.689489 3.764678 3.747038 39 H 3.733082 3.916346 2.133019 3.574481 4.906679 40 H 5.160090 5.044555 3.426019 5.649444 6.479669 41 H 5.603244 5.735761 3.423529 5.339011 6.998392 42 H 4.941871 2.861245 3.749980 6.229795 5.528139 43 H 4.949126 5.360289 7.157247 5.826479 3.494479 44 H 6.458817 4.456403 4.800908 7.243854 7.036931 45 H 6.336058 6.880934 8.581918 6.867480 4.840831 46 H 4.574410 5.221849 6.172744 4.606554 3.723361 47 H 8.291987 8.760500 10.408245 8.612428 6.867241 48 H 7.055338 7.548868 8.549421 6.957890 6.148311 16 17 18 19 20 16 C 0.000000 17 C 2.373096 0.000000 18 C 6.633717 6.766846 0.000000 19 C 1.383835 2.789403 7.991010 0.000000 20 C 2.755851 1.392027 8.106161 2.427806 0.000000 21 C 3.401825 4.185652 6.868469 4.129177 4.805487 22 C 6.650805 7.245694 1.368317 8.006439 8.519992 23 C 2.362509 2.386246 8.616752 1.386723 1.385421 24 C 7.910120 7.744715 1.475064 9.257254 9.115756 25 C 4.536237 4.157479 7.381755 5.133774 4.790606 26 C 9.124558 9.105006 2.508350 10.486178 10.472223 27 C 8.098355 7.514606 2.483849 9.393965 8.886435 28 C 10.320226 10.098762 3.779059 11.673130 11.477252 29 C 9.421573 8.685591 3.763280 10.698788 10.044698 30 C 10.452907 9.911221 4.266855 11.769368 11.283669 31 C 11.806712 11.136569 5.704698 13.107654 12.497575 32 H 2.766135 3.845141 4.315238 3.985541 4.809838 33 H 4.122973 4.470710 3.657419 5.449122 5.722369 34 H 2.941647 4.209776 4.678933 4.229663 5.209603 35 H 4.554793 3.776675 4.066476 5.571734 4.936713 36 H 3.385202 2.956044 5.333657 4.160413 3.801905 37 H 4.576297 4.588106 4.290283 5.533694 5.539204 38 H 3.965469 2.857074 4.912653 5.016362 4.171205 39 H 3.354547 1.083654 6.545614 3.873016 2.148829 40 H 2.153661 3.872014 8.655978 1.082656 3.413028 41 H 3.838873 2.167468 8.869136 3.400127 1.083191 42 H 3.332567 4.691611 7.094291 3.994353 5.202417 43 H 7.566250 8.280591 2.213384 8.913393 9.543339 44 H 5.411243 4.678114 8.122158 5.881507 5.194945 45 H 9.247894 9.496901 2.735823 10.613156 10.839237 46 H 7.329448 6.549497 2.671905 8.579863 7.910006 47 H 11.256336 11.132185 4.655725 12.618328 12.509510 48 H 9.761159 8.769626 4.633417 10.982434 10.093545 21 22 23 24 25 21 C 0.000000 22 C 6.834222 0.000000 23 C 4.757051 8.825086 0.000000 24 C 7.933858 2.537249 9.767636 0.000000 25 C 2.090777 7.697109 5.222200 8.160645 0.000000 26 C 9.012753 3.023475 11.071310 1.401225 9.319883 27 C 8.105519 3.767263 9.712501 1.400755 7.985695 28 C 10.090121 4.405487 12.173446 2.421833 10.194864 29 C 9.286281 4.948765 10.946871 2.421701 8.986873 30 C 10.213099 5.204402 12.116740 2.791936 10.042909 31 C 11.475866 6.618138 13.393386 4.229795 11.162237 32 H 4.771205 4.231416 4.837799 5.696763 5.926369 33 H 3.246535 3.813166 6.102291 4.691019 3.887597 34 H 2.643425 4.441329 5.188196 5.970864 4.134347 35 H 6.320558 4.866786 5.698527 4.856074 6.510396 36 H 5.984936 5.799227 4.304632 6.371047 6.461528 37 H 6.875979 4.680823 5.931115 5.328475 7.536408 38 H 3.770896 5.615799 5.062283 5.617486 3.252489 39 H 4.680596 7.214888 3.372751 7.352183 4.241858 40 H 4.581185 8.523371 2.162813 9.986166 5.831926 41 H 5.642349 9.387644 2.141175 9.780186 5.305347 42 H 1.081181 6.859391 4.879528 8.273968 3.151693 43 H 7.553292 1.079867 9.795584 2.942282 8.481948 44 H 3.134989 8.546147 5.757161 8.772305 1.080450 45 H 9.153060 2.727383 11.316835 2.161808 9.681698 46 H 7.464809 4.030558 8.801155 2.146215 7.230674 47 H 10.962009 5.069715 13.168353 3.406368 11.128265 48 H 9.619660 5.891169 11.098540 3.406501 9.096592 26 27 28 29 30 26 C 0.000000 27 C 2.416400 0.000000 28 C 1.385708 2.791307 0.000000 29 C 2.790467 1.386779 2.428150 0.000000 30 C 2.407531 2.408028 1.400187 1.399137 0.000000 31 C 3.721545 3.722674 2.455474 2.455472 1.437860 32 H 6.806781 6.149156 8.076065 7.528066 8.390382 33 H 5.786809 4.975734 6.887419 6.219571 7.072744 34 H 6.998852 6.441897 8.232043 7.763063 8.568033 35 H 6.179901 4.647951 7.118210 5.831089 6.967958 36 H 7.650527 6.337706 8.705704 7.572302 8.670773 37 H 6.464653 5.523117 7.555589 6.763469 7.684932 38 H 6.953061 5.265362 7.815862 6.354633 7.554776 39 H 8.742345 6.943007 9.628102 8.021986 9.307541 40 H 11.156984 10.229568 12.392364 11.561292 12.576857 41 H 11.161269 9.420227 12.092473 10.499340 11.791099 42 H 9.283843 8.606193 10.440932 9.841874 10.693680 43 H 2.916653 4.305539 4.248102 5.304028 5.278988 44 H 9.937704 8.453892 10.711694 9.346069 10.440260 45 H 1.084560 3.403864 2.134016 3.874903 3.386256 46 H 3.394076 1.083579 3.874799 2.149066 3.394965 47 H 2.149445 3.875382 1.084110 3.408707 2.156477 48 H 3.874643 2.150666 3.408599 1.084207 2.155024 31 32 33 34 35 31 C 0.000000 32 H 9.799257 0.000000 33 H 8.398677 3.330132 0.000000 34 H 9.946959 2.563453 1.782833 0.000000 35 H 8.215865 3.061732 4.264922 4.697924 0.000000 36 H 9.954188 2.504428 4.745814 4.522874 1.777701 37 H 8.996508 2.488820 4.908359 4.832345 1.774779 38 H 8.735311 4.038603 2.563192 3.505152 3.448170 39 H 10.464161 4.298577 4.512554 4.669644 3.444632 40 H 13.941665 4.520937 6.127656 4.696236 6.458291 41 H 12.940797 5.783930 6.577120 6.217143 5.488007 42 H 12.003218 4.679024 3.638136 2.535554 6.705886 43 H 6.621148 5.167851 4.627817 5.202982 5.929429 44 H 11.471424 6.866785 4.776896 5.186101 7.124894 45 H 4.587321 6.828899 5.987627 7.000140 6.639235 46 H 4.601615 5.586478 4.476695 5.944287 3.801328 47 H 2.673536 8.952719 7.780234 9.070917 8.135023 48 H 2.673038 8.063358 6.708597 8.305276 6.056300 36 37 38 39 40 36 H 0.000000 37 H 1.774225 0.000000 38 H 3.961325 4.799758 0.000000 39 H 3.089177 4.629104 2.395270 0.000000 40 H 4.981061 6.203547 5.991733 4.955606 0.000000 41 H 4.458020 6.228256 4.731061 2.502819 4.297044 42 H 6.205298 6.991838 4.581545 5.344245 4.209180 43 H 6.843988 5.658512 6.593423 8.269627 9.364223 44 H 7.148485 8.297786 3.770245 4.604342 6.608219 45 H 7.954762 6.670142 7.471347 9.246423 11.196140 46 H 5.515940 4.926415 4.348758 5.921370 9.466958 47 H 9.688423 8.464395 8.848666 10.687631 13.300521 48 H 7.823908 7.182649 6.450259 8.000806 11.901468 41 42 43 44 45 41 H 0.000000 42 H 6.125444 0.000000 43 H 10.429844 7.510301 0.000000 44 H 5.510380 4.167960 9.334060 0.000000 45 H 11.600061 9.302655 2.265883 10.378631 0.000000 46 H 8.397979 8.031718 4.774593 7.667989 4.294825 47 H 13.145794 11.266445 4.704325 11.655165 2.461827 48 H 10.443398 10.265177 6.324265 9.341912 4.959046 46 47 48 46 H 0.000000 47 H 4.958892 0.000000 48 H 2.485688 4.301022 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2893634 0.0617554 0.0598710 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3108.1271701349 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : TetraHydroFuran, Eps= 7.425700 Eps(inf)= 1.974025 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-44069.chk" B after Tr= -0.000429 -0.000139 0.000227 Rot= 1.000000 0.000004 0.000012 0.000010 Ang= 0.00 deg. ExpMin= 1.17D-01 ExpMax= 2.19D+04 ExpMxC= 3.30D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 1009 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 1009 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= 41270043. Iteration 1 A*A^-1 deviation from unit magnitude is 4.22D-15 for 1666. Iteration 1 A*A^-1 deviation from orthogonality is 2.89D-15 for 3493 808. Iteration 1 A^-1*A deviation from unit magnitude is 4.22D-15 for 1666. Iteration 1 A^-1*A deviation from orthogonality is 3.00D-15 for 1472 492. Error on total polarization charges = 0.00945 SCF Done: E(RM062X) = -1794.87981394 A.U. after 10 cycles NFock= 10 Conv=0.79D-08 -V/T= 2.0070 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000021627 -0.000003203 -0.000004584 2 9 0.000000063 -0.000003603 -0.000000840 3 9 -0.000002175 0.000002137 0.000000118 4 8 -0.000000108 0.000003723 -0.000000806 5 7 0.000043957 0.000041901 0.000046200 6 7 -0.000003364 0.000004303 0.000005315 7 7 -0.000010702 -0.000007083 -0.000002335 8 7 -0.000002731 -0.000001745 0.000002521 9 7 0.020419806 0.005833558 -0.009570152 10 6 0.000008078 -0.000001600 -0.000005007 11 6 0.000004387 0.000008436 -0.000002954 12 6 -0.000012452 -0.000024923 -0.000014573 13 6 -0.000006033 0.000022435 0.000013096 14 6 0.000010585 0.000005280 -0.000004108 15 6 -0.000013529 -0.000031841 0.000024437 16 6 -0.000000678 0.000006070 0.000001617 17 6 0.000001570 -0.000009929 -0.000001577 18 6 0.000000072 -0.000033331 0.000020245 19 6 0.000000180 -0.000003369 -0.000000607 20 6 -0.000001980 0.000006913 0.000001702 21 6 -0.000025882 -0.000031553 -0.000024907 22 6 0.000001938 0.000024730 -0.000014092 23 6 0.000002312 -0.000003654 -0.000000331 24 6 0.000055251 0.000015143 -0.000031849 25 6 -0.000001140 -0.000000211 0.000004596 26 6 -0.000093740 -0.000021270 -0.000001147 27 6 -0.000058830 -0.000025091 0.000065550 28 6 0.000007075 0.000078812 -0.000239259 29 6 0.000210926 -0.000008030 0.000140222 30 6 -0.000510740 -0.000144731 0.000234040 31 6 -0.019982312 -0.005701615 0.009363813 32 1 -0.000017212 -0.000002732 -0.000017072 33 1 -0.000000976 0.000001544 0.000000346 34 1 0.000007578 -0.000005204 0.000001531 35 1 -0.000004692 0.000004497 -0.000004358 36 1 -0.000001769 -0.000005074 0.000000998 37 1 0.000005393 0.000002415 -0.000004407 38 1 -0.000007289 -0.000002016 -0.000003290 39 1 0.000000712 -0.000000931 0.000000440 40 1 -0.000000412 0.000001419 0.000000328 41 1 -0.000000161 0.000000154 0.000000132 42 1 0.000012696 0.000010874 0.000014930 43 1 0.000000859 -0.000005384 -0.000005186 44 1 -0.000000340 0.000001204 0.000005872 45 1 -0.000010876 -0.000002958 0.000004914 46 1 -0.000008195 0.000001605 0.000005854 47 1 0.000006296 -0.000004079 0.000000055 48 1 0.000000212 0.000008007 -0.000005431 ------------------------------------------------------------------- Cartesian Forces: Max 0.020419806 RMS 0.002716427 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.023292887 RMS 0.001445044 Search for a local minimum. Step number 114 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 15 16 17 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 63 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 -1 0 0 0 -1 0 0 -1 0 -1 -1 0 0 -1 ITU= 0 -1 0 0 -1 -1 0 -1 0 0 -1 -1 0 0 -1 0 -1 -1 0 0 ITU= -1 0 0 -1 -1 -1 0 -1 0 0 -1 -1 0 -1 -1 0 0 0 0 0 Use linear search instead of GDIIS. Skip linear search -- no minimum in search direction. Steepest descent instead of Quadratic search. Steepest descent step scaled to max of 0.05000. Iteration 1 RMS(Cart)= 0.00313570 RMS(Int)= 0.00000013 Iteration 2 RMS(Cart)= 0.00000032 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29791 -0.00001 0.00000 -0.00003 -0.00003 3.29789 R2 3.24210 0.00002 0.00000 0.00005 0.00005 3.24215 R3 2.55464 -0.00000 0.00000 -0.00000 -0.00000 2.55464 R4 2.53213 0.00000 0.00000 0.00000 0.00000 2.53214 R5 2.65868 0.00000 0.00000 0.00000 0.00000 2.65868 R6 1.83933 -0.00000 0.00000 -0.00000 -0.00000 1.83933 R7 2.54912 -0.00000 0.00000 -0.00000 -0.00000 2.54912 R8 2.74123 0.00000 0.00000 0.00001 0.00001 2.74123 R9 2.53554 -0.00000 0.00000 -0.00000 -0.00000 2.53554 R10 2.44878 0.00001 0.00000 0.00003 0.00003 2.44881 R11 2.60880 0.00001 0.00000 0.00002 0.00002 2.60883 R12 2.49835 0.00000 0.00000 0.00000 0.00000 2.49835 R13 2.49887 0.00000 0.00000 0.00000 0.00000 2.49887 R14 2.56131 -0.00000 0.00000 -0.00000 -0.00000 2.56131 R15 2.17104 0.02329 0.00000 0.05000 0.05000 2.22104 R16 2.93982 0.00000 0.00000 0.00000 0.00000 2.93982 R17 2.92470 -0.00000 0.00000 -0.00000 -0.00000 2.92470 R18 2.89469 0.00000 0.00000 0.00000 0.00000 2.89470 R19 2.89269 -0.00000 0.00000 -0.00000 -0.00000 2.89269 R20 2.84858 0.00000 0.00000 0.00000 0.00000 2.84859 R21 2.06947 0.00000 0.00000 0.00000 0.00000 2.06947 R22 2.06506 -0.00000 0.00000 -0.00000 -0.00000 2.06506 R23 2.05968 -0.00000 0.00000 -0.00000 -0.00000 2.05968 R24 2.63334 0.00000 0.00000 0.00000 0.00000 2.63334 R25 2.63704 -0.00000 0.00000 -0.00000 -0.00000 2.63703 R26 2.06066 -0.00000 0.00000 -0.00000 -0.00000 2.06066 R27 2.06426 0.00000 0.00000 0.00000 0.00000 2.06426 R28 2.06363 0.00000 0.00000 0.00000 0.00000 2.06364 R29 2.61507 0.00000 0.00000 0.00000 0.00000 2.61507 R30 2.63055 0.00000 0.00000 0.00000 0.00000 2.63055 R31 2.04781 0.00000 0.00000 0.00000 0.00000 2.04781 R32 2.58574 -0.00001 0.00000 -0.00002 -0.00002 2.58573 R33 2.78747 0.00004 0.00000 0.00009 0.00009 2.78756 R34 2.62053 -0.00000 0.00000 -0.00000 -0.00000 2.62053 R35 2.04592 0.00000 0.00000 0.00000 0.00000 2.04592 R36 2.61807 -0.00000 0.00000 -0.00000 -0.00000 2.61807 R37 2.04693 0.00000 0.00000 0.00000 0.00000 2.04693 R38 2.04314 -0.00000 0.00000 -0.00000 -0.00000 2.04314 R39 2.04065 -0.00000 0.00000 -0.00001 -0.00001 2.04065 R40 2.64793 -0.00007 0.00000 -0.00015 -0.00015 2.64778 R41 2.64704 -0.00007 0.00000 -0.00015 -0.00015 2.64690 R42 2.04175 0.00000 0.00000 0.00000 0.00000 2.04175 R43 2.61861 0.00009 0.00000 0.00019 0.00019 2.61880 R44 2.04952 0.00001 0.00000 0.00002 0.00002 2.04954 R45 2.62063 0.00009 0.00000 0.00019 0.00019 2.62082 R46 2.04767 0.00000 0.00000 0.00001 0.00001 2.04767 R47 2.64597 -0.00017 0.00000 -0.00037 -0.00037 2.64560 R48 2.04867 0.00001 0.00000 0.00001 0.00001 2.04868 R49 2.64399 -0.00018 0.00000 -0.00038 -0.00038 2.64361 R50 2.04885 0.00001 0.00000 0.00001 0.00001 2.04887 R51 2.71716 0.00050 0.00000 0.00107 0.00107 2.71823 A1 1.56070 -0.00000 0.00000 -0.00001 -0.00001 1.56069 A2 1.87650 -0.00000 0.00000 -0.00000 -0.00000 1.87650 A3 2.09765 0.00000 0.00000 0.00000 0.00000 2.09765 A4 1.91309 -0.00000 0.00000 -0.00000 -0.00000 1.91308 A5 2.26409 -0.00000 0.00000 -0.00000 -0.00000 2.26409 A6 1.95077 0.00001 0.00000 0.00003 0.00003 1.95079 A7 1.79292 0.00000 0.00000 0.00000 0.00000 1.79292 A8 1.79177 -0.00000 0.00000 -0.00000 -0.00000 1.79177 A9 1.87135 0.00000 0.00000 0.00000 0.00000 1.87135 A10 1.90149 0.00000 0.00000 0.00000 0.00000 1.90149 A11 1.92970 -0.00000 0.00000 -0.00000 -0.00000 1.92970 A12 1.92141 -0.00000 0.00000 -0.00000 -0.00000 1.92140 A13 1.91078 -0.00000 0.00000 -0.00000 -0.00000 1.91078 A14 1.92830 0.00000 0.00000 0.00001 0.00001 1.92831 A15 1.94037 -0.00000 0.00000 -0.00000 -0.00000 1.94036 A16 1.94834 0.00000 0.00000 0.00000 0.00000 1.94835 A17 1.85797 -0.00000 0.00000 -0.00000 -0.00000 1.85797 A18 1.92052 0.00000 0.00000 0.00000 0.00000 1.92052 A19 1.91224 -0.00000 0.00000 -0.00000 -0.00000 1.91224 A20 1.88228 -0.00000 0.00000 -0.00000 -0.00000 1.88228 A21 1.92774 0.00000 0.00000 0.00000 0.00000 1.92775 A22 1.89943 0.00000 0.00000 0.00000 0.00000 1.89943 A23 1.87785 0.00000 0.00000 0.00000 0.00000 1.87785 A24 1.89348 -0.00000 0.00000 -0.00001 -0.00001 1.89348 A25 1.95307 0.00000 0.00000 0.00000 0.00000 1.95307 A26 1.91167 -0.00000 0.00000 -0.00000 -0.00000 1.91167 A27 2.13271 0.00000 0.00000 0.00000 0.00000 2.13272 A28 2.11512 -0.00000 0.00000 -0.00000 -0.00000 2.11512 A29 2.03535 -0.00000 0.00000 -0.00000 -0.00000 2.03535 A30 1.91672 -0.00000 0.00000 -0.00000 -0.00000 1.91672 A31 1.92917 0.00000 0.00000 0.00000 0.00000 1.92917 A32 1.91893 -0.00000 0.00000 -0.00000 -0.00000 1.91893 A33 1.90342 0.00000 0.00000 0.00000 0.00000 1.90342 A34 1.89923 0.00000 0.00000 0.00000 0.00000 1.89924 A35 1.89593 -0.00000 0.00000 -0.00000 -0.00000 1.89593 A36 1.98864 -0.00000 0.00000 -0.00001 -0.00001 1.98863 A37 2.11411 0.00000 0.00000 0.00000 0.00000 2.11411 A38 2.18043 0.00000 0.00000 0.00001 0.00001 2.18044 A39 2.07462 0.00000 0.00000 0.00000 0.00000 2.07462 A40 2.04852 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A59 2.25187 -0.00001 0.00000 -0.00002 -0.00002 2.25185 A60 2.06681 0.00000 0.00000 0.00000 0.00000 2.06681 A61 2.08225 0.00000 0.00000 0.00000 0.00000 2.08225 A62 2.13413 -0.00000 0.00000 -0.00000 -0.00000 2.13412 A63 2.11850 0.00002 0.00000 0.00004 0.00004 2.11854 A64 2.08475 0.00003 0.00000 0.00007 0.00007 2.08481 A65 2.07994 -0.00005 0.00000 -0.00011 -0.00011 2.07983 A66 2.00136 -0.00000 0.00000 -0.00000 -0.00000 2.00136 A67 2.12467 0.00000 0.00000 0.00000 0.00000 2.12467 A68 2.15715 0.00000 0.00000 0.00000 0.00000 2.15715 A69 2.10632 -0.00001 0.00000 -0.00001 -0.00001 2.10631 A70 2.09972 -0.00001 0.00000 -0.00002 -0.00002 2.09970 A71 2.07707 0.00001 0.00000 0.00003 0.00003 2.07710 A72 2.10538 -0.00001 0.00000 -0.00001 -0.00001 2.10536 A73 2.07629 -0.00001 0.00000 -0.00001 -0.00001 2.07627 A74 2.10152 0.00001 0.00000 0.00003 0.00003 2.10155 A75 2.08704 0.00005 0.00000 0.00011 0.00011 2.08716 A76 2.10301 -0.00003 0.00000 -0.00005 -0.00005 2.10296 A77 2.09311 -0.00003 0.00000 -0.00006 -0.00006 2.09305 A78 2.08773 0.00005 0.00000 0.00011 0.00011 2.08785 A79 2.10331 -0.00003 0.00000 -0.00005 -0.00005 2.10325 A80 2.09215 -0.00003 0.00000 -0.00006 -0.00006 2.09209 A81 2.09993 -0.00004 0.00000 -0.00009 -0.00009 2.09984 A82 2.09099 0.00002 0.00000 0.00005 0.00005 2.09104 A83 2.09226 0.00002 0.00000 0.00004 0.00004 2.09230 A84 3.14139 0.00000 0.00000 0.00000 0.00000 3.14139 A85 3.14159 -0.00000 0.00000 -0.00000 -0.00000 3.14159 D1 0.00642 -0.00000 0.00000 -0.00000 -0.00000 0.00641 D2 -3.13736 0.00001 0.00000 0.00001 0.00001 -3.13735 D3 -0.00630 0.00000 0.00000 0.00000 0.00000 -0.00630 D4 3.12710 -0.00000 0.00000 -0.00000 -0.00000 3.12710 D5 -2.89391 -0.00000 0.00000 -0.00001 -0.00001 -2.89392 D6 -0.81493 -0.00001 0.00000 -0.00001 -0.00001 -0.81494 D7 1.30735 -0.00000 0.00000 -0.00001 -0.00001 1.30734 D8 3.03016 -0.00001 0.00000 -0.00002 -0.00002 3.03014 D9 0.01410 0.00000 0.00000 0.00001 0.00001 0.01411 D10 -1.02202 0.00001 0.00000 0.00003 0.00003 -1.02200 D11 1.05485 0.00001 0.00000 0.00002 0.00002 1.05487 D12 3.12478 0.00001 0.00000 0.00002 0.00002 3.12480 D13 1.96562 -0.00000 0.00000 -0.00001 -0.00001 1.96562 D14 -2.24069 -0.00001 0.00000 -0.00001 -0.00001 -2.24070 D15 -0.17076 -0.00001 0.00000 -0.00001 -0.00001 -0.17077 D16 -0.01992 -0.00000 0.00000 -0.00001 -0.00001 -0.01993 D17 3.12774 0.00001 0.00000 0.00002 0.00002 3.12775 D18 -3.02034 0.00001 0.00000 0.00002 0.00002 -3.02031 D19 0.12732 0.00002 0.00000 0.00005 0.00005 0.12737 D20 -0.00456 0.00000 0.00000 0.00000 0.00000 -0.00456 D21 3.13932 -0.00001 0.00000 -0.00001 -0.00001 3.13930 D22 -0.00051 -0.00000 0.00000 -0.00000 -0.00000 -0.00051 D23 -3.13570 0.00001 0.00000 0.00002 0.00002 -3.13568 D24 -0.00413 -0.00000 0.00000 -0.00000 -0.00000 -0.00413 D25 3.13216 -0.00000 0.00000 -0.00000 -0.00000 3.13215 D26 0.01605 0.00000 0.00000 0.00001 0.00001 0.01605 D27 -3.13196 -0.00001 0.00000 -0.00002 -0.00002 -3.13197 D28 -0.00730 -0.00000 0.00000 -0.00000 -0.00000 -0.00730 D29 3.13971 -0.00000 0.00000 -0.00000 -0.00000 3.13971 D30 -0.92614 0.00001 0.00000 0.00003 0.00003 -0.92612 D31 1.22570 0.00001 0.00000 0.00003 0.00003 1.22573 D32 -3.00769 0.00001 0.00000 0.00003 0.00003 -3.00766 D33 -2.99225 0.00001 0.00000 0.00003 0.00003 -2.99223 D34 -0.84040 0.00001 0.00000 0.00003 0.00003 -0.84037 D35 1.20939 0.00001 0.00000 0.00003 0.00003 1.20942 D36 1.16790 0.00001 0.00000 0.00002 0.00002 1.16792 D37 -2.96344 0.00001 0.00000 0.00003 0.00003 -2.96341 D38 -0.91365 0.00001 0.00000 0.00003 0.00003 -0.91362 D39 1.29056 0.00000 0.00000 0.00000 0.00000 1.29056 D40 -0.78993 0.00000 0.00000 0.00001 0.00001 -0.78992 D41 -2.90099 0.00000 0.00000 0.00001 0.00001 -2.90098 D42 -2.94515 0.00000 0.00000 0.00001 0.00001 -2.94514 D43 1.25755 0.00000 0.00000 0.00001 0.00001 1.25756 D44 -0.85351 0.00001 0.00000 0.00001 0.00001 -0.85349 D45 -0.83258 0.00000 0.00000 0.00001 0.00001 -0.83257 D46 -2.91306 0.00000 0.00000 0.00001 0.00001 -2.91305 D47 1.25907 0.00001 0.00000 0.00001 0.00001 1.25908 D48 -3.04219 0.00001 0.00000 0.00002 0.00002 -3.04218 D49 0.10060 0.00001 0.00000 0.00003 0.00003 0.10063 D50 1.18307 0.00001 0.00000 0.00002 0.00002 1.18308 D51 -1.95733 0.00001 0.00000 0.00002 0.00002 -1.95730 D52 -0.93581 0.00001 0.00000 0.00002 0.00002 -0.93580 D53 2.20698 0.00001 0.00000 0.00003 0.00003 2.20701 D54 1.10769 -0.00000 0.00000 -0.00001 -0.00001 1.10769 D55 -0.99320 -0.00000 0.00000 -0.00001 -0.00001 -0.99321 D56 -3.08622 -0.00000 0.00000 -0.00001 -0.00001 -3.08622 D57 -1.06000 -0.00000 0.00000 -0.00001 -0.00001 -1.06001 D58 3.12228 -0.00001 0.00000 -0.00001 -0.00001 3.12227 D59 1.02927 -0.00000 0.00000 -0.00001 -0.00001 1.02926 D60 -3.12668 -0.00000 0.00000 -0.00001 -0.00001 -3.12669 D61 1.05561 -0.00000 0.00000 -0.00001 -0.00001 1.05560 D62 -1.03741 -0.00000 0.00000 -0.00001 -0.00001 -1.03742 D63 1.85868 0.00000 0.00000 0.00000 0.00000 1.85869 D64 -1.28535 0.00001 0.00000 0.00002 0.00002 -1.28533 D65 -2.26143 0.00000 0.00000 0.00000 0.00000 -2.26142 D66 0.87773 0.00001 0.00000 0.00002 0.00002 0.87775 D67 -0.17640 0.00000 0.00000 0.00000 0.00000 -0.17639 D68 2.96276 0.00001 0.00000 0.00002 0.00002 2.96278 D69 0.00782 0.00000 0.00000 0.00000 0.00000 0.00783 D70 3.14064 0.00000 0.00000 0.00000 0.00000 3.14064 D71 -3.13492 -0.00000 0.00000 -0.00000 -0.00000 -3.13492 D72 -0.00210 -0.00000 0.00000 -0.00000 -0.00000 -0.00211 D73 3.14029 -0.00000 0.00000 -0.00001 -0.00001 3.14029 D74 0.00770 -0.00000 0.00000 -0.00000 -0.00000 0.00770 D75 -0.00016 0.00000 0.00000 0.00000 0.00000 -0.00016 D76 -3.13275 0.00000 0.00000 0.00001 0.00001 -3.13275 D77 3.13575 0.00000 0.00000 0.00000 0.00000 3.13575 D78 -0.00402 0.00000 0.00000 0.00000 0.00000 -0.00402 D79 0.00281 0.00000 0.00000 0.00000 0.00000 0.00282 D80 -3.13696 0.00000 0.00000 0.00000 0.00000 -3.13695 D81 0.00154 -0.00000 0.00000 -0.00000 -0.00000 0.00154 D82 -3.13984 0.00000 0.00000 0.00000 0.00000 -3.13983 D83 3.13397 -0.00000 0.00000 -0.00001 -0.00001 3.13397 D84 -0.00740 -0.00000 0.00000 -0.00000 -0.00000 -0.00740 D85 0.00529 -0.00000 0.00000 -0.00000 -0.00000 0.00529 D86 -3.12725 0.00000 0.00000 0.00001 0.00001 -3.12725 D87 3.13993 -0.00001 0.00000 -0.00003 -0.00003 3.13990 D88 0.00739 -0.00001 0.00000 -0.00002 -0.00002 0.00737 D89 -2.96530 0.00000 0.00000 0.00001 0.00001 -2.96529 D90 0.17605 0.00001 0.00000 0.00002 0.00002 0.17607 D91 0.18351 0.00002 0.00000 0.00003 0.00003 0.18354 D92 -2.95833 0.00002 0.00000 0.00005 0.00005 -2.95828 D93 3.14090 0.00000 0.00000 0.00000 0.00000 3.14090 D94 -0.00130 -0.00000 0.00000 -0.00000 -0.00000 -0.00130 D95 -0.00252 -0.00000 0.00000 -0.00000 -0.00000 -0.00252 D96 3.13846 -0.00000 0.00000 -0.00000 -0.00000 3.13846 D97 3.14019 -0.00000 0.00000 -0.00000 -0.00000 3.14019 D98 -0.00078 0.00000 0.00000 0.00000 0.00000 -0.00078 D99 -0.00161 -0.00000 0.00000 -0.00001 -0.00001 -0.00162 D100 3.14060 -0.00000 0.00000 -0.00000 -0.00000 3.14059 D101 -3.13395 0.00001 0.00000 0.00001 0.00001 -3.13393 D102 0.02054 0.00000 0.00000 0.00001 0.00001 0.02055 D103 0.00789 -0.00000 0.00000 -0.00000 -0.00000 0.00789 D104 -3.12080 -0.00000 0.00000 -0.00001 -0.00001 -3.12081 D105 3.13566 -0.00001 0.00000 -0.00002 -0.00002 3.13564 D106 -0.00348 -0.00000 0.00000 -0.00001 -0.00001 -0.00349 D107 -0.00617 -0.00000 0.00000 -0.00001 -0.00001 -0.00618 D108 3.13787 0.00000 0.00000 0.00001 0.00001 3.13788 D109 -0.00433 0.00000 0.00000 0.00001 0.00001 -0.00432 D110 -3.13951 0.00000 0.00000 0.00000 0.00000 -3.13951 D111 3.12453 0.00000 0.00000 0.00001 0.00001 3.12454 D112 -0.01065 0.00000 0.00000 0.00001 0.00001 -0.01065 D113 0.00093 0.00000 0.00000 0.00001 0.00001 0.00094 D114 -3.13914 0.00000 0.00000 0.00001 0.00001 -3.13913 D115 3.14004 -0.00000 0.00000 -0.00001 -0.00001 3.14004 D116 -0.00003 -0.00000 0.00000 -0.00000 -0.00000 -0.00004 D117 -0.00102 -0.00000 0.00000 -0.00000 -0.00000 -0.00103 D118 -3.13948 -0.00000 0.00000 -0.00001 -0.00001 -3.13949 D119 3.13420 0.00000 0.00000 0.00000 0.00000 3.13420 D120 -0.00426 -0.00000 0.00000 -0.00000 -0.00000 -0.00427 D121 0.00271 -0.00000 0.00000 -0.00000 -0.00000 0.00271 D122 3.14117 0.00000 0.00000 0.00000 0.00000 3.14117 D123 -3.14039 -0.00000 0.00000 -0.00000 -0.00000 -3.14039 D124 -0.00193 -0.00000 0.00000 -0.00000 -0.00000 -0.00193 Item Value Threshold Converged? Maximum Force 0.023293 0.000002 NO RMS Force 0.001445 0.000001 NO Maximum Displacement 0.044341 0.000006 NO RMS Displacement 0.003136 0.000004 NO Predicted change in Energy=-7.333851D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.754888 -1.549266 2.613863 2 9 0 -3.556766 -0.925749 1.740069 3 9 0 -6.938383 -0.987079 -1.493295 4 8 0 -0.783928 0.308128 -1.220609 5 7 0 -2.204387 2.003363 0.787629 6 7 0 1.568574 -1.037693 0.239757 7 7 0 -1.993320 2.744223 -0.319714 8 7 0 -3.829544 3.466136 0.770188 9 7 0 8.710782 0.779384 -1.741810 10 6 0 -1.507080 -0.179424 -0.116639 11 6 0 -0.867676 -1.538390 0.288982 12 6 0 -1.388595 0.832571 1.048331 13 6 0 -2.976623 -0.397505 -0.489887 14 6 0 -0.780367 -2.487737 -0.908638 15 6 0 0.497711 -1.349936 0.899297 16 6 0 -3.935304 -0.765083 0.452274 17 6 0 -3.420175 -0.236669 -1.803165 18 6 0 2.667670 -0.931705 1.068384 19 6 0 -5.270495 -0.969359 0.151380 20 6 0 -4.751673 -0.432571 -2.158798 21 6 0 -3.308074 2.436586 1.415707 22 6 0 2.413556 -1.171326 2.391364 23 6 0 -5.652078 -0.795636 -1.170443 24 6 0 3.972538 -0.574125 0.480660 25 6 0 -2.991771 3.610128 -0.285498 26 6 0 5.155675 -0.655030 1.226881 27 6 0 4.033514 -0.144599 -0.851138 28 6 0 6.372679 -0.306848 0.662848 29 6 0 5.246356 0.204374 -1.426171 30 6 0 6.419367 0.125088 -0.668027 31 6 0 7.680342 0.485196 -1.259076 32 1 0 -1.520274 -1.972188 1.053975 33 1 0 -0.344091 1.142322 1.133394 34 1 0 -1.719822 0.404240 1.994257 35 1 0 -0.119306 -2.066678 -1.666790 36 1 0 -1.769113 -2.645514 -1.345372 37 1 0 -0.381486 -3.453213 -0.590397 38 1 0 -1.022174 1.244726 -1.336358 39 1 0 -2.694034 0.040814 -2.558167 40 1 0 -5.981167 -1.250444 0.918244 41 1 0 -5.093253 -0.308676 -3.179227 42 1 0 -3.678318 1.980615 2.323430 43 1 0 3.092364 -1.139981 3.230615 44 1 0 -3.111925 4.369269 -1.044866 45 1 0 5.132353 -1.003636 2.253633 46 1 0 3.116968 -0.086593 -1.426230 47 1 0 7.286473 -0.372468 1.242490 48 1 0 5.290991 0.538773 -2.456561 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.443270 0.000000 3 F 8.739063 4.679074 0.000000 4 O 4.530015 4.239894 6.295176 0.000000 5 N 4.971279 3.363893 6.046162 2.987398 0.000000 6 N 2.561283 5.341590 8.681841 3.078664 4.876825 7 N 5.881544 4.489517 6.305041 2.865100 1.348936 8 N 7.040625 4.505967 5.883822 4.817890 2.186582 9 N 9.364334 12.865601 15.750508 9.520675 11.271073 10 C 3.801132 2.864539 5.660967 1.406913 2.463432 11 C 2.835119 3.116439 6.350901 2.386526 3.818306 12 C 3.566309 2.875962 6.369547 2.405983 1.450598 13 C 4.988386 2.363961 4.129160 2.416565 2.827112 14 C 3.955471 4.142927 6.365136 2.813219 5.007508 15 C 1.745167 4.162405 7.819953 2.980902 4.307949 16 C 5.223534 1.351859 3.585109 3.725787 3.282199 17 C 6.218054 3.612201 3.610668 2.754265 3.634295 18 C 2.535473 6.260575 9.941907 4.323217 5.694769 19 C 6.534933 2.337242 2.342460 4.862470 4.317743 20 C 7.372077 4.107577 2.352036 4.143892 4.593895 21 C 5.816378 3.387087 5.776064 4.225140 1.341749 22 C 1.715670 6.010760 10.128340 5.045694 5.828895 23 C 7.479180 3.588641 1.339950 4.991963 4.853351 24 C 3.981799 7.642000 11.095730 5.128026 6.700155 25 C 7.004505 4.999633 6.178093 4.080712 2.086448 26 C 4.700032 8.731740 12.400639 6.495903 7.837762 27 C 4.972797 8.058344 11.022915 4.852753 6.797846 28 C 6.075331 10.006864 13.501705 7.425808 8.883620 29 C 6.290502 9.423228 12.243036 6.034678 7.978148 30 C 6.757263 10.316319 13.429351 7.226777 8.945166 31 C 8.191497 11.715727 14.694543 8.466210 10.207924 32 H 2.790784 2.390201 6.067531 3.303903 4.042766 33 H 3.262543 3.868625 7.410704 2.535876 2.078857 34 H 3.213142 2.282071 6.429010 3.349701 2.061056 35 H 4.399537 4.972378 6.906189 2.506093 5.190084 36 H 4.821606 3.958945 5.430805 3.116112 5.133344 37 H 3.896620 4.679909 7.063281 3.834946 5.915754 38 H 5.154472 4.538670 6.325117 0.973332 2.546463 39 H 6.416644 4.489253 4.494999 2.347131 3.909694 40 H 6.952615 2.580415 2.607900 5.832249 4.986822 41 H 8.324645 5.190476 2.589807 4.773565 5.424668 42 H 5.674304 2.966823 5.831176 4.871850 2.128773 43 H 2.451875 6.817518 11.088489 6.077504 6.626037 44 H 7.960376 5.999247 6.597979 4.684370 3.127167 45 H 4.426024 8.704632 12.638925 6.985232 8.063434 46 H 4.903182 7.434270 10.095814 3.926204 6.130735 47 H 6.776955 10.868741 14.498579 8.465307 9.794278 48 H 7.116554 9.901482 12.361783 6.203661 8.297619 6 7 8 9 10 6 N 0.000000 7 N 5.225226 0.000000 8 N 7.050214 2.254054 0.000000 9 N 7.631481 10.975462 13.068609 0.000000 10 C 3.212988 2.970754 4.412529 10.390630 0.000000 11 C 2.487657 4.469716 5.835195 10.061960 1.555685 12 C 3.591175 2.427272 3.601563 10.477840 1.547685 13 C 4.647692 3.296406 4.152467 11.813036 1.531807 14 C 2.989810 5.402915 6.896705 10.072247 2.546308 15 C 1.295854 4.945034 6.475829 8.886168 2.534051 16 C 5.514722 4.084421 4.244464 12.927601 2.561822 17 C 5.450026 3.622466 4.527747 12.173588 2.550996 18 C 1.380531 6.096236 7.851351 6.880714 4.404400 19 C 6.839982 4.975188 4.704560 14.216834 3.854754 20 C 6.787103 4.591597 4.962781 13.523329 3.842120 21 C 6.102063 2.198841 1.322346 12.536711 3.526354 22 C 2.315440 6.488607 7.944215 7.780967 4.758711 23 C 7.361051 5.161477 5.024975 14.460252 4.321022 24 C 2.460075 6.873390 8.790905 5.405767 5.526189 25 C 6.532602 1.322069 1.355385 12.127807 4.073515 26 C 3.740071 8.065669 9.895794 4.848655 6.813483 27 C 2.839647 6.704508 8.803055 4.850142 5.589175 28 C 4.877762 8.959040 10.878064 3.525479 7.919244 29 C 4.224231 7.751645 9.891160 3.525977 6.889925 30 C 5.070141 8.817852 10.875258 2.613751 7.951435 31 C 6.474519 9.978244 12.061567 1.175323 9.282004 32 H 3.328245 4.935111 5.915119 10.957283 2.141148 33 H 3.034690 2.719846 4.204808 9.507326 2.159199 34 H 3.996372 3.302239 3.914650 11.085866 2.200410 35 H 2.746393 5.335851 7.093430 9.277723 2.809023 36 H 4.029625 5.491039 6.787727 11.032465 2.767679 37 H 3.213507 6.409328 7.849693 10.095047 3.494153 38 H 3.795465 2.055524 4.153736 9.752506 1.936763 39 H 5.211659 3.579119 4.909192 11.457825 2.723679 40 H 7.583152 5.778652 5.186283 15.068160 4.715456 41 H 7.523355 5.206399 5.607499 13.921258 4.717710 42 H 6.401700 3.226224 2.154577 13.094233 3.915863 43 H 3.358218 7.318200 8.670803 7.744391 5.769026 44 H 7.265850 2.101879 2.150592 12.375355 4.911999 45 H 4.093577 8.452442 10.123985 5.652245 7.097858 46 H 2.465285 5.945834 8.105564 5.669238 4.806814 47 H 5.843146 9.913062 11.769612 3.501637 8.900060 48 H 4.859194 7.905145 10.107696 3.501962 7.225289 11 12 13 14 15 11 C 0.000000 12 C 2.543507 0.000000 13 C 2.521094 2.530027 0.000000 14 C 1.530744 3.901810 3.060713 0.000000 15 C 1.507409 2.888547 3.861083 2.489318 0.000000 16 C 3.167808 3.064883 1.393502 3.843598 4.493719 17 C 3.547789 3.660823 1.395459 3.582746 4.887995 18 C 3.670722 4.423388 5.879764 4.268350 2.216355 19 C 4.441570 4.372713 2.449508 4.856991 5.828930 20 C 4.722277 4.816280 2.436657 4.643047 6.144066 21 C 4.798488 2.528285 3.431212 6.003402 5.393369 22 C 3.914233 4.502854 6.160717 4.777457 2.434877 23 C 5.056887 5.074574 2.789215 5.163847 6.512371 24 C 4.939050 5.571606 7.018831 5.308688 3.584907 25 C 5.599022 3.473340 4.012870 6.516331 6.179196 26 C 6.159605 6.713592 8.315521 6.569311 4.720893 27 C 5.221512 5.827702 7.023994 5.354162 4.125380 28 C 7.353857 7.853932 9.420534 7.641460 5.971531 29 C 6.584859 7.109175 8.297968 6.620928 5.511199 30 C 7.535518 8.025628 9.412198 7.662958 6.300652 31 C 8.919641 9.364317 10.721088 8.974672 7.721171 32 H 1.095115 2.807854 2.642743 2.159884 2.117401 33 H 2.858914 1.092781 3.454900 4.187788 2.640982 34 H 2.721750 1.089933 2.897122 4.203915 3.032082 35 H 2.159674 4.169967 3.512193 1.090453 2.734819 36 H 2.170121 4.239303 2.691372 1.092359 3.443189 37 H 2.162460 4.697621 4.010261 1.092029 2.723224 38 H 3.226660 2.447627 2.689481 3.764664 3.747063 39 H 3.733059 3.916361 2.133018 3.574443 4.906678 40 H 5.160104 5.044560 3.426021 5.649488 6.479670 41 H 5.603229 5.735781 3.423530 5.338995 6.998390 42 H 4.941871 2.861243 3.750011 6.229812 5.528105 43 H 4.949126 5.360254 7.157235 5.826483 3.494474 44 H 6.458811 4.456408 4.800879 7.243842 7.036942 45 H 6.336100 6.880929 8.581946 6.867516 4.840874 46 H 4.574610 5.221917 6.172946 4.606801 3.723523 47 H 8.292086 8.760515 10.408309 8.612527 6.867351 48 H 7.055621 7.549004 8.549729 6.958248 6.148540 16 17 18 19 20 16 C 0.000000 17 C 2.373096 0.000000 18 C 6.633748 6.766884 0.000000 19 C 1.383836 2.789402 7.991044 0.000000 20 C 2.755851 1.392028 8.106201 2.427805 0.000000 21 C 3.401809 4.185689 6.868445 4.129174 4.805530 22 C 6.650799 7.245693 1.368308 8.006432 8.519990 23 C 2.362510 2.386247 8.616790 1.386723 1.385420 24 C 7.910198 7.744800 1.475115 9.257337 9.115845 25 C 4.536191 4.157486 7.381769 5.133726 4.790608 26 C 9.124583 9.105021 2.508354 10.486206 10.472242 27 C 8.098514 7.514805 2.483875 9.394139 8.886642 28 C 10.320312 10.098818 3.779153 11.673218 11.477313 29 C 9.421851 8.685931 3.763390 10.699087 10.045050 30 C 10.453071 9.911407 4.266986 11.769542 11.283862 31 C 11.807419 11.137262 5.705398 13.108368 12.498272 32 H 2.766137 3.845113 4.315285 3.985537 4.809810 33 H 4.122976 4.470715 3.657393 5.449129 5.722377 34 H 2.941664 4.209796 4.678896 4.229687 5.209630 35 H 4.554824 3.776673 4.066519 5.571768 4.936720 36 H 3.385252 2.956030 5.333704 4.160461 3.801900 37 H 4.576333 4.588092 4.290327 5.533730 5.539196 38 H 3.965458 2.857070 4.912696 5.016350 4.171199 39 H 3.354546 1.083654 6.545650 3.873016 2.148830 40 H 2.153662 3.872013 8.656010 1.082656 3.413027 41 H 3.838873 2.167469 8.869177 3.400126 1.083191 42 H 3.332586 4.691671 7.094245 3.994393 5.202492 43 H 7.566230 8.280584 2.213365 8.913372 9.543329 44 H 5.411187 4.678108 8.122184 5.881443 5.194928 45 H 9.247930 9.496925 2.735809 10.613194 10.839264 46 H 7.329643 6.549721 2.671925 8.580074 7.910239 47 H 11.256414 11.132239 4.655792 12.618409 12.509569 48 H 9.761448 8.769985 4.633504 10.982750 10.093923 21 22 23 24 25 21 C 0.000000 22 C 6.834178 0.000000 23 C 4.757077 8.825081 0.000000 24 C 7.933851 2.537294 9.767724 0.000000 25 C 2.090776 7.697107 5.222175 8.160672 0.000000 26 C 9.012702 3.023541 11.071335 1.401144 9.319857 27 C 8.105554 3.767261 9.712697 1.400678 7.985772 28 C 10.090104 4.405650 12.173522 2.421840 10.194851 29 C 9.286405 4.948826 10.947204 2.421710 8.987048 30 C 10.213133 5.204526 12.116928 2.792017 10.042976 31 C 11.476397 6.618823 13.394096 4.230444 11.162753 32 H 4.771202 4.231430 4.837780 5.696863 5.926360 33 H 3.246539 3.813145 6.102300 4.691006 3.887612 34 H 2.643426 4.441273 5.188224 5.970856 4.134351 35 H 6.320555 4.866792 5.698550 4.856176 6.510388 36 H 5.984956 5.799236 4.304657 6.371153 6.461523 37 H 6.875980 4.680829 5.931131 5.328586 7.536401 38 H 3.770905 5.615822 5.062274 5.617554 3.252498 39 H 4.680646 7.214889 3.372752 7.352265 4.241895 40 H 4.581166 8.523363 2.162813 9.986247 5.831864 41 H 5.642406 9.387642 2.141174 9.780276 5.305367 42 H 1.081181 6.859321 4.879594 8.273941 3.151692 43 H 7.553233 1.079864 9.795568 2.942304 8.481939 44 H 3.134989 8.546157 5.757116 8.772342 1.080450 45 H 9.153036 2.727444 11.316869 2.161732 9.681704 46 H 7.464865 4.030566 8.801383 2.146140 7.230748 47 H 10.961989 5.069853 13.168425 3.406349 11.128257 48 H 9.619775 5.891218 11.098896 3.406484 9.096751 26 27 28 29 30 26 C 0.000000 27 C 2.416185 0.000000 28 C 1.385808 2.791088 0.000000 29 C 2.790248 1.386878 2.427746 0.000000 30 C 2.407526 2.408020 1.399992 1.398937 0.000000 31 C 3.722102 3.723226 2.455831 2.455824 1.438428 32 H 6.806841 6.149316 8.076202 7.528334 8.390575 33 H 5.786764 4.975737 6.887417 6.219664 7.072783 34 H 6.998812 6.441923 8.232063 7.763176 8.568085 35 H 6.179928 4.648181 7.118292 5.831458 6.968186 36 H 7.650568 6.337927 8.705807 7.572661 8.671000 37 H 6.464710 5.523326 7.555725 6.763806 7.685172 38 H 6.953063 5.265514 7.815885 6.354909 7.554919 39 H 8.742352 6.943214 9.628140 8.022341 9.307729 40 H 11.157017 10.229733 12.392462 11.561576 12.577027 41 H 11.161285 9.420445 12.092524 10.499712 11.791298 42 H 9.283775 8.606205 10.440908 9.841969 10.693692 43 H 2.916741 4.305492 4.248295 5.304020 5.279088 44 H 9.937687 8.453983 10.711679 9.346262 10.440336 45 H 1.084568 3.403674 2.134131 3.874692 3.386225 46 H 3.393884 1.083582 3.874585 2.149175 3.394926 47 H 2.149508 3.875170 1.084117 3.408309 2.156272 48 H 3.874433 2.150728 3.408202 1.084214 2.154814 31 32 33 34 35 31 C 0.000000 32 H 9.800014 0.000000 33 H 8.399242 3.330148 0.000000 34 H 9.947553 2.563466 1.782831 0.000000 35 H 8.216618 3.061732 4.264885 4.697909 0.000000 36 H 9.954948 2.504427 4.745806 4.522892 1.777701 37 H 8.997292 2.488821 4.908340 4.832341 1.774779 38 H 8.735940 4.038604 2.563193 3.505157 3.448152 39 H 10.464836 4.298542 4.512558 4.669661 3.444604 40 H 13.942382 4.520941 6.127662 4.696259 6.458332 41 H 12.941482 5.783895 6.577130 6.217172 5.488004 42 H 12.003741 4.679030 3.638130 2.535552 6.705893 43 H 6.621788 5.167858 4.627793 5.202915 5.929433 44 H 11.471920 6.866772 4.776914 5.186104 7.124883 45 H 4.587809 6.828962 5.987613 7.000121 6.639255 46 H 4.602094 5.586671 4.476700 5.944341 3.801589 47 H 2.673677 8.952844 7.780231 9.070930 8.135098 48 H 2.673171 8.063629 6.708666 8.305382 6.056684 36 37 38 39 40 36 H 0.000000 37 H 1.774225 0.000000 38 H 3.961309 4.799747 0.000000 39 H 3.089128 4.629063 2.395274 0.000000 40 H 4.981122 6.203597 5.991720 4.955606 0.000000 41 H 4.457998 6.228234 4.731058 2.502821 4.297043 42 H 6.205340 6.991851 4.581559 5.344309 4.209205 43 H 6.843993 5.658516 6.593443 8.269624 9.364199 44 H 7.148470 8.297774 3.770251 4.604371 6.608140 45 H 7.954799 6.670184 7.471370 9.246439 11.196183 46 H 5.516195 4.926655 4.348906 5.921593 9.467163 47 H 9.688519 8.464517 8.848694 10.687671 13.300610 48 H 7.824288 7.183002 6.450525 8.001181 11.901771 41 42 43 44 45 41 H 0.000000 42 H 6.125531 0.000000 43 H 10.429836 7.510209 0.000000 44 H 5.510383 4.167959 9.334065 0.000000 45 H 11.600085 9.302611 2.265975 10.378648 0.000000 46 H 8.398218 8.031763 4.774562 7.668067 4.294663 47 H 13.145846 11.266414 4.704495 11.655159 2.461912 48 H 10.443799 10.265268 6.324251 9.342086 4.958843 46 47 48 46 H 0.000000 47 H 4.958685 0.000000 48 H 2.485767 4.300615 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2892178 0.0617087 0.0598236 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3107.2538434411 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : TetraHydroFuran, Eps= 7.425700 Eps(inf)= 1.974025 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-44069.chk" B after Tr= 0.000427 0.000149 -0.000217 Rot= 1.000000 -0.000007 -0.000012 -0.000010 Ang= -0.00 deg. ExpMin= 1.17D-01 ExpMax= 2.19D+04 ExpMxC= 3.30D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 1009 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 1009 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= 41292300. Iteration 1 A*A^-1 deviation from unit magnitude is 3.11D-15 for 2930. Iteration 1 A*A^-1 deviation from orthogonality is 2.09D-15 for 1362 250. Iteration 1 A^-1*A deviation from unit magnitude is 3.22D-15 for 444. Iteration 1 A^-1*A deviation from orthogonality is 3.30D-15 for 3289 2868. Error on total polarization charges = 0.00946 SCF Done: E(RM062X) = -1794.87932426 A.U. after 10 cycles NFock= 10 Conv=0.84D-08 -V/T= 2.0070 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000036946 0.000009582 0.000003809 2 9 0.000002353 -0.000003896 -0.000000384 3 9 0.000002538 0.000002654 0.000001359 4 8 0.000003363 -0.000002008 0.000004183 5 7 0.000045124 0.000037843 0.000046534 6 7 0.000001527 0.000014566 -0.000010987 7 7 -0.000008358 -0.000007307 -0.000005051 8 7 -0.000000593 -0.000005730 0.000004693 9 7 -0.035995590 -0.010272593 0.016864266 10 6 0.000006390 0.000005154 -0.000007022 11 6 0.000000644 0.000007222 -0.000005166 12 6 -0.000014797 -0.000020449 -0.000015767 13 6 -0.000006928 0.000018887 0.000014664 14 6 0.000015195 0.000001582 -0.000004536 15 6 0.000018602 -0.000020869 -0.000010013 16 6 -0.000002755 0.000006356 0.000001002 17 6 0.000001929 -0.000010079 -0.000003111 18 6 0.000019487 -0.000022279 -0.000045423 19 6 0.000001377 -0.000003087 -0.000000028 20 6 -0.000000364 0.000007268 0.000001286 21 6 -0.000028963 -0.000028250 -0.000022360 22 6 -0.000014756 0.000011012 0.000029339 23 6 -0.000001775 -0.000004000 -0.000000881 24 6 -0.000101466 -0.000024582 0.000043376 25 6 0.000000255 -0.000000899 0.000003827 26 6 0.000168455 0.000019489 -0.000007371 27 6 0.000102669 0.000050942 -0.000116806 28 6 -0.000012597 -0.000135219 0.000418991 29 6 -0.000374383 0.000033148 -0.000244824 30 6 0.000900126 0.000255375 -0.000416008 31 6 0.035221685 0.010059062 -0.016503194 32 1 -0.000015751 -0.000002438 -0.000016411 33 1 -0.000000384 0.000003904 0.000000286 34 1 0.000005738 -0.000004966 0.000002264 35 1 -0.000005164 0.000004836 -0.000005034 36 1 -0.000000284 -0.000003099 0.000003628 37 1 0.000004868 0.000002261 -0.000005159 38 1 -0.000008163 0.000000918 -0.000003658 39 1 -0.000000019 -0.000000762 -0.000000062 40 1 -0.000000213 0.000001365 0.000000385 41 1 0.000000164 0.000000352 0.000000331 42 1 0.000011894 0.000010541 0.000014732 43 1 0.000002527 -0.000007066 0.000002823 44 1 -0.000000218 0.000001053 0.000005836 45 1 0.000019039 0.000006621 -0.000011678 46 1 0.000012763 0.000008402 -0.000010152 47 1 -0.000009140 -0.000003769 -0.000007818 48 1 -0.000002996 0.000002953 0.000011288 ------------------------------------------------------------------- Cartesian Forces: Max 0.035995590 RMS 0.004788043 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.041056809 RMS 0.002547072 Search for a local minimum. Step number 115 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 16 17 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 63 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 -1 0 0 0 -1 0 0 -1 0 -1 -1 0 0 ITU= -1 0 -1 0 0 -1 -1 0 -1 0 0 -1 -1 0 0 -1 0 -1 -1 0 ITU= 0 -1 0 0 -1 -1 -1 0 -1 0 0 -1 -1 0 -1 -1 0 0 0 0 Use linear search instead of GDIIS. Skip linear search -- no minimum in search direction. Steepest descent instead of Quadratic search. Steepest descent step scaled to max of 0.05000. Iteration 1 RMS(Cart)= 0.00314015 RMS(Int)= 0.00000016 Iteration 2 RMS(Cart)= 0.00000031 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29789 0.00002 0.00000 0.00002 0.00002 3.29791 R2 3.24215 -0.00004 0.00000 -0.00005 -0.00005 3.24210 R3 2.55464 0.00000 0.00000 0.00000 0.00000 2.55464 R4 2.53214 -0.00000 0.00000 -0.00000 -0.00000 2.53213 R5 2.65868 -0.00000 0.00000 -0.00000 -0.00000 2.65868 R6 1.83933 0.00000 0.00000 0.00000 0.00000 1.83933 R7 2.54912 0.00000 0.00000 0.00000 0.00000 2.54912 R8 2.74123 -0.00000 0.00000 -0.00001 -0.00001 2.74123 R9 2.53554 0.00000 0.00000 0.00000 0.00000 2.53554 R10 2.44881 -0.00002 0.00000 -0.00003 -0.00003 2.44878 R11 2.60883 -0.00002 0.00000 -0.00002 -0.00002 2.60880 R12 2.49835 -0.00000 0.00000 -0.00000 -0.00000 2.49835 R13 2.49887 -0.00000 0.00000 -0.00000 -0.00000 2.49887 R14 2.56131 0.00000 0.00000 0.00000 0.00000 2.56131 R15 2.22104 -0.04106 0.00000 -0.05000 -0.05000 2.17104 R16 2.93982 0.00000 0.00000 0.00000 0.00000 2.93982 R17 2.92470 0.00000 0.00000 0.00000 0.00000 2.92470 R18 2.89470 -0.00000 0.00000 -0.00000 -0.00000 2.89469 R19 2.89269 0.00000 0.00000 0.00000 0.00000 2.89269 R20 2.84859 -0.00000 0.00000 -0.00001 -0.00001 2.84858 R21 2.06947 -0.00000 0.00000 -0.00000 -0.00000 2.06947 R22 2.06506 0.00000 0.00000 0.00000 0.00000 2.06506 R23 2.05968 0.00000 0.00000 0.00000 0.00000 2.05968 R24 2.63334 -0.00000 0.00000 -0.00000 -0.00000 2.63334 R25 2.63703 0.00000 0.00000 0.00000 0.00000 2.63704 R26 2.06066 0.00000 0.00000 0.00000 0.00000 2.06066 R27 2.06426 -0.00000 0.00000 -0.00000 -0.00000 2.06426 R28 2.06364 -0.00000 0.00000 -0.00000 -0.00000 2.06364 R29 2.61507 -0.00000 0.00000 -0.00000 -0.00000 2.61507 R30 2.63055 -0.00000 0.00000 -0.00000 -0.00000 2.63055 R31 2.04781 -0.00000 0.00000 -0.00000 -0.00000 2.04781 R32 2.58573 0.00001 0.00000 0.00002 0.00002 2.58574 R33 2.78756 -0.00008 0.00000 -0.00010 -0.00010 2.78747 R34 2.62053 0.00000 0.00000 0.00000 0.00000 2.62053 R35 2.04592 -0.00000 0.00000 -0.00000 -0.00000 2.04592 R36 2.61807 0.00000 0.00000 0.00000 0.00000 2.61807 R37 2.04693 -0.00000 0.00000 -0.00000 -0.00000 2.04693 R38 2.04314 0.00000 0.00000 0.00000 0.00000 2.04314 R39 2.04065 0.00000 0.00000 0.00001 0.00001 2.04065 R40 2.64778 0.00013 0.00000 0.00015 0.00015 2.64793 R41 2.64690 0.00012 0.00000 0.00015 0.00015 2.64704 R42 2.04175 -0.00000 0.00000 -0.00000 -0.00000 2.04175 R43 2.61880 -0.00016 0.00000 -0.00019 -0.00019 2.61861 R44 2.04954 -0.00001 0.00000 -0.00002 -0.00002 2.04952 R45 2.62082 -0.00015 0.00000 -0.00019 -0.00019 2.62063 R46 2.04767 -0.00001 0.00000 -0.00001 -0.00001 2.04767 R47 2.64560 0.00030 0.00000 0.00037 0.00037 2.64597 R48 2.04868 -0.00001 0.00000 -0.00001 -0.00001 2.04867 R49 2.64361 0.00031 0.00000 0.00038 0.00038 2.64399 R50 2.04887 -0.00001 0.00000 -0.00001 -0.00001 2.04885 R51 2.71823 -0.00088 0.00000 -0.00107 -0.00107 2.71716 A1 1.56069 0.00000 0.00000 0.00001 0.00001 1.56070 A2 1.87650 -0.00000 0.00000 -0.00000 -0.00000 1.87650 A3 2.09765 -0.00000 0.00000 -0.00000 -0.00000 2.09765 A4 1.91308 0.00000 0.00000 0.00000 0.00000 1.91309 A5 2.26409 0.00000 0.00000 0.00000 0.00000 2.26409 A6 1.95079 -0.00002 0.00000 -0.00003 -0.00003 1.95077 A7 1.79292 -0.00000 0.00000 -0.00000 -0.00000 1.79292 A8 1.79177 0.00000 0.00000 0.00000 0.00000 1.79177 A9 1.87135 -0.00000 0.00000 -0.00000 -0.00000 1.87135 A10 1.90149 -0.00000 0.00000 -0.00000 -0.00000 1.90148 A11 1.92970 0.00000 0.00000 0.00000 0.00000 1.92970 A12 1.92140 0.00000 0.00000 0.00000 0.00000 1.92141 A13 1.91078 -0.00000 0.00000 -0.00000 -0.00000 1.91078 A14 1.92831 0.00000 0.00000 0.00000 0.00000 1.92831 A15 1.94036 0.00000 0.00000 0.00000 0.00000 1.94037 A16 1.94835 -0.00000 0.00000 -0.00000 -0.00000 1.94834 A17 1.85797 0.00000 0.00000 0.00000 0.00000 1.85797 A18 1.92052 -0.00000 0.00000 -0.00000 -0.00000 1.92052 A19 1.91224 -0.00000 0.00000 -0.00000 -0.00000 1.91224 A20 1.88228 0.00000 0.00000 0.00000 0.00000 1.88228 A21 1.92775 -0.00000 0.00000 -0.00000 -0.00000 1.92774 A22 1.89943 -0.00000 0.00000 -0.00000 -0.00000 1.89943 A23 1.87785 0.00000 0.00000 0.00000 0.00000 1.87785 A24 1.89348 -0.00000 0.00000 -0.00000 -0.00000 1.89347 A25 1.95307 0.00000 0.00000 0.00000 0.00000 1.95308 A26 1.91167 -0.00000 0.00000 -0.00000 -0.00000 1.91167 A27 2.13272 -0.00000 0.00000 -0.00000 -0.00000 2.13271 A28 2.11512 0.00000 0.00000 0.00000 0.00000 2.11512 A29 2.03535 0.00000 0.00000 0.00000 0.00000 2.03535 A30 1.91672 0.00000 0.00000 0.00000 0.00000 1.91672 A31 1.92917 -0.00000 0.00000 -0.00000 -0.00000 1.92917 A32 1.91893 0.00000 0.00000 0.00000 0.00000 1.91893 A33 1.90342 0.00000 0.00000 0.00000 0.00000 1.90342 A34 1.89924 0.00000 0.00000 0.00000 0.00000 1.89924 A35 1.89593 0.00000 0.00000 0.00000 0.00000 1.89593 A36 1.98863 0.00001 0.00000 0.00001 0.00001 1.98864 A37 2.11411 0.00000 0.00000 0.00000 0.00000 2.11411 A38 2.18044 -0.00001 0.00000 -0.00001 -0.00001 2.18043 A39 2.07462 -0.00000 0.00000 -0.00000 -0.00000 2.07462 A40 2.04852 0.00000 0.00000 0.00000 0.00000 2.04852 A41 2.16001 -0.00000 0.00000 -0.00000 -0.00000 2.16001 A42 2.12733 -0.00000 0.00000 -0.00000 -0.00000 2.12733 A43 2.06259 0.00000 0.00000 0.00000 0.00000 2.06260 A44 2.09323 0.00000 0.00000 0.00000 0.00000 2.09323 A45 2.00318 0.00003 0.00000 0.00004 0.00004 2.00322 A46 2.07570 -0.00002 0.00000 -0.00002 -0.00002 2.07567 A47 2.20428 -0.00001 0.00000 -0.00001 -0.00001 2.20427 A48 2.04234 -0.00000 0.00000 -0.00000 -0.00000 2.04234 A49 2.11490 0.00000 0.00000 0.00000 0.00000 2.11490 A50 2.12594 0.00000 0.00000 0.00000 0.00000 2.12594 A51 2.06721 -0.00000 0.00000 -0.00000 -0.00000 2.06721 A52 2.12494 -0.00000 0.00000 -0.00000 -0.00000 2.12494 A53 2.09104 0.00000 0.00000 0.00000 0.00000 2.09104 A54 1.92544 -0.00000 0.00000 -0.00000 -0.00000 1.92544 A55 2.13948 0.00000 0.00000 0.00000 0.00000 2.13948 A56 2.21825 0.00000 0.00000 0.00000 0.00000 2.21825 A57 1.92145 -0.00002 0.00000 -0.00002 -0.00002 1.92143 A58 2.10985 0.00001 0.00000 0.00001 0.00001 2.10986 A59 2.25185 0.00001 0.00000 0.00002 0.00002 2.25187 A60 2.06681 -0.00000 0.00000 -0.00000 -0.00000 2.06681 A61 2.08225 -0.00000 0.00000 -0.00000 -0.00000 2.08225 A62 2.13412 0.00000 0.00000 0.00000 0.00000 2.13413 A63 2.11854 -0.00004 0.00000 -0.00004 -0.00004 2.11850 A64 2.08481 -0.00006 0.00000 -0.00007 -0.00007 2.08475 A65 2.07983 0.00009 0.00000 0.00011 0.00011 2.07994 A66 2.00136 0.00000 0.00000 0.00000 0.00000 2.00136 A67 2.12467 -0.00000 0.00000 -0.00000 -0.00000 2.12467 A68 2.15715 0.00000 0.00000 0.00000 0.00000 2.15715 A69 2.10631 0.00001 0.00000 0.00001 0.00001 2.10632 A70 2.09970 0.00001 0.00000 0.00002 0.00002 2.09972 A71 2.07710 -0.00002 0.00000 -0.00003 -0.00003 2.07707 A72 2.10536 0.00001 0.00000 0.00001 0.00001 2.10538 A73 2.07627 0.00001 0.00000 0.00001 0.00001 2.07629 A74 2.10155 -0.00002 0.00000 -0.00003 -0.00003 2.10152 A75 2.08716 -0.00009 0.00000 -0.00011 -0.00011 2.08704 A76 2.10296 0.00004 0.00000 0.00005 0.00005 2.10302 A77 2.09305 0.00005 0.00000 0.00006 0.00006 2.09311 A78 2.08785 -0.00009 0.00000 -0.00011 -0.00011 2.08773 A79 2.10325 0.00005 0.00000 0.00005 0.00005 2.10331 A80 2.09209 0.00005 0.00000 0.00006 0.00006 2.09215 A81 2.09984 0.00007 0.00000 0.00009 0.00009 2.09993 A82 2.09104 -0.00004 0.00000 -0.00005 -0.00005 2.09099 A83 2.09230 -0.00003 0.00000 -0.00004 -0.00004 2.09226 A84 3.14139 -0.00000 0.00000 -0.00000 -0.00000 3.14138 A85 3.14159 -0.00000 0.00000 -0.00000 -0.00000 3.14159 D1 0.00641 -0.00000 0.00000 -0.00000 -0.00000 0.00641 D2 -3.13735 0.00000 0.00000 0.00001 0.00001 -3.13735 D3 -0.00630 0.00000 0.00000 0.00000 0.00000 -0.00629 D4 3.12710 -0.00000 0.00000 -0.00000 -0.00000 3.12709 D5 -2.89392 -0.00001 0.00000 -0.00001 -0.00001 -2.89393 D6 -0.81494 -0.00001 0.00000 -0.00001 -0.00001 -0.81495 D7 1.30734 -0.00000 0.00000 -0.00000 -0.00000 1.30734 D8 3.03014 -0.00001 0.00000 -0.00001 -0.00001 3.03012 D9 0.01411 0.00000 0.00000 0.00000 0.00000 0.01411 D10 -1.02200 0.00001 0.00000 0.00002 0.00002 -1.02198 D11 1.05487 0.00001 0.00000 0.00001 0.00001 1.05488 D12 3.12480 0.00001 0.00000 0.00001 0.00001 3.12482 D13 1.96562 -0.00000 0.00000 -0.00000 -0.00000 1.96561 D14 -2.24070 -0.00001 0.00000 -0.00001 -0.00001 -2.24071 D15 -0.17077 -0.00001 0.00000 -0.00001 -0.00001 -0.17078 D16 -0.01993 -0.00000 0.00000 -0.00000 -0.00000 -0.01993 D17 3.12775 0.00001 0.00000 0.00001 0.00001 3.12776 D18 -3.02031 0.00001 0.00000 0.00001 0.00001 -3.02030 D19 0.12737 0.00002 0.00000 0.00003 0.00003 0.12740 D20 -0.00456 0.00000 0.00000 0.00000 0.00000 -0.00455 D21 3.13930 -0.00001 0.00000 -0.00001 -0.00001 3.13930 D22 -0.00051 -0.00000 0.00000 -0.00000 -0.00000 -0.00051 D23 -3.13568 0.00001 0.00000 0.00001 0.00001 -3.13566 D24 -0.00413 -0.00000 0.00000 -0.00000 -0.00000 -0.00413 D25 3.13215 -0.00000 0.00000 -0.00000 -0.00000 3.13215 D26 0.01605 0.00000 0.00000 0.00000 0.00000 0.01605 D27 -3.13197 -0.00001 0.00000 -0.00001 -0.00001 -3.13198 D28 -0.00730 -0.00000 0.00000 -0.00000 -0.00000 -0.00730 D29 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0.00000 1.25908 D48 -3.04218 0.00001 0.00000 0.00001 0.00001 -3.04217 D49 0.10063 0.00001 0.00000 0.00001 0.00001 0.10064 D50 1.18308 0.00001 0.00000 0.00001 0.00001 1.18309 D51 -1.95730 0.00001 0.00000 0.00002 0.00002 -1.95729 D52 -0.93580 0.00001 0.00000 0.00001 0.00001 -0.93579 D53 2.20701 0.00001 0.00000 0.00001 0.00001 2.20702 D54 1.10769 -0.00001 0.00000 -0.00001 -0.00001 1.10768 D55 -0.99321 -0.00001 0.00000 -0.00001 -0.00001 -0.99322 D56 -3.08622 -0.00000 0.00000 -0.00000 -0.00000 -3.08623 D57 -1.06001 -0.00000 0.00000 -0.00001 -0.00001 -1.06002 D58 3.12227 -0.00000 0.00000 -0.00001 -0.00001 3.12227 D59 1.02926 -0.00000 0.00000 -0.00000 -0.00000 1.02926 D60 -3.12669 -0.00000 0.00000 -0.00000 -0.00000 -3.12670 D61 1.05560 -0.00000 0.00000 -0.00000 -0.00000 1.05559 D62 -1.03742 -0.00000 0.00000 -0.00000 -0.00000 -1.03742 D63 1.85869 0.00000 0.00000 0.00000 0.00000 1.85869 D64 -1.28533 0.00001 0.00000 0.00001 0.00001 -1.28531 D65 -2.26142 0.00000 0.00000 0.00000 0.00000 -2.26142 D66 0.87775 0.00001 0.00000 0.00001 0.00001 0.87776 D67 -0.17639 0.00000 0.00000 0.00000 0.00000 -0.17639 D68 2.96278 0.00001 0.00000 0.00001 0.00001 2.96279 D69 0.00783 0.00000 0.00000 0.00000 0.00000 0.00783 D70 3.14064 0.00000 0.00000 0.00000 0.00000 3.14065 D71 -3.13492 -0.00000 0.00000 -0.00000 -0.00000 -3.13492 D72 -0.00211 -0.00000 0.00000 -0.00000 -0.00000 -0.00211 D73 3.14029 -0.00000 0.00000 -0.00000 -0.00000 3.14028 D74 0.00770 -0.00000 0.00000 -0.00000 -0.00000 0.00770 D75 -0.00016 0.00000 0.00000 0.00000 0.00000 -0.00016 D76 -3.13275 0.00000 0.00000 0.00000 0.00000 -3.13274 D77 3.13575 0.00000 0.00000 0.00000 0.00000 3.13576 D78 -0.00402 0.00000 0.00000 0.00000 0.00000 -0.00401 D79 0.00282 0.00000 0.00000 0.00000 0.00000 0.00282 D80 -3.13695 0.00000 0.00000 0.00000 0.00000 -3.13695 D81 0.00154 -0.00000 0.00000 -0.00000 -0.00000 0.00154 D82 -3.13983 0.00000 0.00000 0.00000 0.00000 -3.13983 D83 3.13397 -0.00000 0.00000 -0.00000 -0.00000 3.13397 D84 -0.00740 -0.00000 0.00000 -0.00000 -0.00000 -0.00740 D85 0.00529 -0.00000 0.00000 -0.00000 -0.00000 0.00529 D86 -3.12725 0.00000 0.00000 0.00000 0.00000 -3.12724 D87 3.13990 -0.00001 0.00000 -0.00002 -0.00002 3.13988 D88 0.00737 -0.00001 0.00000 -0.00001 -0.00001 0.00735 D89 -2.96529 -0.00000 0.00000 -0.00000 -0.00000 -2.96529 D90 0.17607 0.00001 0.00000 0.00001 0.00001 0.17608 D91 0.18354 0.00001 0.00000 0.00002 0.00002 0.18356 D92 -2.95828 0.00002 0.00000 0.00002 0.00002 -2.95826 D93 3.14090 0.00000 0.00000 0.00000 0.00000 3.14090 D94 -0.00130 -0.00000 0.00000 -0.00000 -0.00000 -0.00130 D95 -0.00252 -0.00000 0.00000 -0.00000 -0.00000 -0.00252 D96 3.13846 -0.00000 0.00000 -0.00000 -0.00000 3.13846 D97 3.14019 -0.00000 0.00000 -0.00000 -0.00000 3.14019 D98 -0.00078 0.00000 0.00000 0.00000 0.00000 -0.00078 D99 -0.00162 -0.00000 0.00000 -0.00000 -0.00000 -0.00162 D100 3.14059 -0.00000 0.00000 -0.00000 -0.00000 3.14059 D101 -3.13393 0.00001 0.00000 0.00001 0.00001 -3.13393 D102 0.02055 0.00000 0.00000 0.00001 0.00001 0.02056 D103 0.00789 -0.00000 0.00000 -0.00000 -0.00000 0.00789 D104 -3.12081 -0.00000 0.00000 -0.00000 -0.00000 -3.12081 D105 3.13564 -0.00001 0.00000 -0.00001 -0.00001 3.13563 D106 -0.00349 -0.00000 0.00000 -0.00000 -0.00000 -0.00349 D107 -0.00618 -0.00000 0.00000 -0.00000 -0.00000 -0.00618 D108 3.13788 0.00000 0.00000 0.00000 0.00000 3.13788 D109 -0.00432 0.00000 0.00000 0.00000 0.00000 -0.00432 D110 -3.13951 0.00000 0.00000 0.00000 0.00000 -3.13951 D111 3.12454 0.00001 0.00000 0.00001 0.00001 3.12455 D112 -0.01065 0.00000 0.00000 0.00000 0.00000 -0.01064 D113 0.00094 0.00000 0.00000 0.00000 0.00000 0.00095 D114 -3.13913 0.00001 0.00000 0.00001 0.00001 -3.13912 D115 3.14004 -0.00000 0.00000 -0.00000 -0.00000 3.14003 D116 -0.00004 -0.00000 0.00000 -0.00000 -0.00000 -0.00004 D117 -0.00103 -0.00000 0.00000 -0.00000 -0.00000 -0.00103 D118 -3.13949 -0.00000 0.00000 -0.00001 -0.00001 -3.13950 D119 3.13420 0.00000 0.00000 0.00000 0.00000 3.13420 D120 -0.00427 -0.00000 0.00000 -0.00000 -0.00000 -0.00427 D121 0.00271 -0.00000 0.00000 -0.00000 -0.00000 0.00271 D122 3.14117 0.00000 0.00000 0.00000 0.00000 3.14117 D123 -3.14039 -0.00000 0.00000 -0.00000 -0.00000 -3.14040 D124 -0.00193 0.00000 0.00000 0.00000 0.00000 -0.00193 Item Value Threshold Converged? Maximum Force 0.041057 0.000002 NO RMS Force 0.002547 0.000001 NO Maximum Displacement 0.044461 0.000006 NO RMS Displacement 0.003140 0.000004 NO Predicted change in Energy=-1.971227D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.755666 -1.549132 2.613554 2 9 0 -3.556037 -0.925719 1.740068 3 9 0 -6.937901 -0.987207 -1.493034 4 8 0 -0.783473 0.308227 -1.220825 5 7 0 -2.203840 2.003414 0.787514 6 7 0 1.569157 -1.037498 0.239388 7 7 0 -1.992892 2.744264 -0.319857 8 7 0 -3.829059 3.466115 0.770182 9 7 0 8.687254 0.773273 -1.731496 10 6 0 -1.506526 -0.179347 -0.116804 11 6 0 -0.867048 -1.538294 0.288766 12 6 0 -1.387988 0.832654 1.048157 13 6 0 -2.976090 -0.397480 -0.489939 14 6 0 -0.779778 -2.487630 -0.908866 15 6 0 0.498369 -1.349795 0.898994 16 6 0 -3.934684 -0.765081 0.452300 17 6 0 -3.419746 -0.236678 -1.803186 18 6 0 2.668277 -0.931478 1.067959 19 6 0 -5.269890 -0.969408 0.151512 20 6 0 -4.751264 -0.432631 -2.158713 21 6 0 -3.307497 2.436597 1.415673 22 6 0 2.414281 -1.171125 2.390965 23 6 0 -5.651580 -0.795715 -1.170283 24 6 0 3.973038 -0.573825 0.480170 25 6 0 -2.991376 3.610128 -0.285573 26 6 0 5.156270 -0.654707 1.226396 27 6 0 4.033805 -0.144243 -0.851701 28 6 0 6.373162 -0.306478 0.662395 29 6 0 5.246447 0.204822 -1.426863 30 6 0 6.419660 0.125555 -0.668660 31 6 0 7.680067 0.485623 -1.259564 32 1 0 -1.519581 -1.972122 1.053796 33 1 0 -0.343488 1.142443 1.133137 34 1 0 -1.719123 0.404313 1.994111 35 1 0 -0.118785 -2.066539 -1.667060 36 1 0 -1.768547 -2.645442 -1.345533 37 1 0 -0.380837 -3.453092 -0.590659 38 1 0 -1.021764 1.244817 -1.336560 39 1 0 -2.693672 0.040819 -2.558248 40 1 0 -5.980493 -1.250507 0.918434 41 1 0 -5.092927 -0.308764 -3.179118 42 1 0 -3.677647 1.980629 2.323436 43 1 0 3.093146 -1.139756 3.230174 44 1 0 -3.111622 4.369253 -1.044943 45 1 0 5.133013 -1.003342 2.253130 46 1 0 3.117188 -0.086289 -1.426677 47 1 0 7.286994 -0.372061 1.241968 48 1 0 5.290960 0.539255 -2.457240 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.443243 0.000000 3 F 8.739039 4.679074 0.000000 4 O 4.530033 4.239885 6.295175 0.000000 5 N 4.971285 3.363869 6.046160 2.987394 0.000000 6 N 2.561289 5.341549 8.681812 3.078647 4.876791 7 N 5.881558 4.489487 6.305025 2.865085 1.348937 8 N 7.040627 4.505933 5.883802 4.817879 2.186581 9 N 9.337190 12.838867 15.725827 9.495880 11.246092 10 C 3.801141 2.864531 5.660961 1.406911 2.463429 11 C 2.835129 3.116438 6.350888 2.386523 3.818305 12 C 3.566318 2.875944 6.369543 2.405981 1.450596 13 C 4.988384 2.363959 4.129156 2.416565 2.827109 14 C 3.955478 4.142949 6.365140 2.813210 5.007507 15 C 1.745180 4.162385 7.819935 2.980904 4.307942 16 C 5.223517 1.351859 3.585105 3.725784 3.282187 17 C 6.218054 3.612201 3.610666 2.754269 3.634304 18 C 2.535437 6.260499 9.941853 4.323191 5.694713 19 C 6.534910 2.337244 2.342458 4.862468 4.317734 20 C 7.372068 4.107578 2.352034 4.143896 4.593903 21 C 5.816378 3.387060 5.776057 4.225137 1.341749 22 C 1.715646 6.010706 10.128306 5.045706 5.828875 23 C 7.479162 3.588641 1.339948 4.991964 4.853350 24 C 3.981713 7.641868 11.095631 5.127944 6.700033 25 C 7.004515 4.999597 6.178067 4.080696 2.086447 26 C 4.699949 8.731644 12.400598 6.495898 7.837693 27 C 4.972716 8.058144 11.022715 4.852541 6.797622 28 C 6.075152 10.006690 13.501618 7.425753 8.883480 29 C 6.290345 9.422913 12.242698 6.034325 7.977792 30 C 6.757096 10.316089 13.429158 7.226575 8.944917 31 C 8.190763 11.714935 14.693833 8.465487 10.207146 32 H 2.790791 2.390205 6.067503 3.303899 4.042771 33 H 3.262568 3.868609 7.410700 2.535871 2.078854 34 H 3.213135 2.282056 6.429009 3.349700 2.061055 35 H 4.399549 4.972393 6.906200 2.506083 5.190077 36 H 4.821609 3.958978 5.430813 3.116101 5.133345 37 H 3.896624 4.679935 7.063282 3.834938 5.915754 38 H 5.154494 4.538657 6.325116 0.973333 2.546460 39 H 6.416651 4.489252 4.494997 2.347140 3.909711 40 H 6.952585 2.580418 2.607899 5.832247 4.986808 41 H 8.324638 5.190477 2.589806 4.773571 5.424680 42 H 5.674297 2.966811 5.831188 4.871854 2.128775 43 H 2.451861 6.817467 11.088456 6.077518 6.626021 44 H 7.960389 5.999210 6.597943 4.684350 3.127165 45 H 4.425942 8.704531 12.638868 6.985227 8.063375 46 H 4.903077 7.434034 10.095587 3.925962 6.130485 47 H 6.776798 10.868577 14.498492 8.465257 9.794148 48 H 7.116404 9.901156 12.361425 6.203292 8.297241 6 7 8 9 10 6 N 0.000000 7 N 5.225196 0.000000 8 N 7.050178 2.254055 0.000000 9 N 7.604642 10.951852 13.044841 0.000000 10 C 3.212962 2.970739 4.412516 10.364742 0.000000 11 C 2.487635 4.469704 5.835185 10.035411 1.555685 12 C 3.591139 2.427268 3.601558 10.451818 1.547686 13 C 4.647667 3.296387 4.152449 11.787524 1.531806 14 C 2.989794 5.402897 6.896695 10.046637 2.546310 15 C 1.295839 4.945028 6.475818 8.859161 2.534047 16 C 5.514690 4.084396 4.244435 12.901504 2.561818 17 C 5.450007 3.622456 4.527740 12.149263 2.550996 18 C 1.380519 6.096197 7.851298 6.853555 4.404355 19 C 6.839950 4.975165 4.704531 14.191002 3.854749 20 C 6.787082 4.591587 4.962772 13.499278 3.842118 21 C 6.102028 2.198843 1.322344 12.511810 3.526350 22 C 2.315465 6.488606 7.944195 7.754067 4.758704 23 C 7.361024 5.161461 5.024956 14.435333 4.321018 24 C 2.460003 6.873288 8.790788 5.378659 5.526086 25 C 6.532570 1.322068 1.355386 12.104910 4.073498 26 C 3.740066 8.065632 9.895729 4.822458 6.813443 27 C 2.839519 6.704283 8.802830 4.823947 5.588970 28 C 4.877683 8.958946 10.877931 3.500228 7.919142 29 C 4.224004 7.751274 9.890796 3.500728 6.889593 30 C 5.069973 8.817615 10.875010 2.586724 7.951223 31 C 6.473791 9.977507 12.060811 1.148864 9.281249 32 H 3.328226 4.935103 5.915112 10.930441 2.141148 33 H 3.034656 2.719845 4.204806 9.481387 2.159199 34 H 3.996331 3.302237 3.914648 11.059339 2.200413 35 H 2.746383 5.335828 7.093415 9.252838 2.809023 36 H 4.029606 5.491018 6.787717 11.007286 2.767681 37 H 3.213495 6.409312 7.849684 10.069456 3.494155 38 H 3.795451 2.055508 4.153724 9.728482 1.936761 39 H 5.211645 3.579120 4.909196 11.434399 2.723681 40 H 7.583119 5.778627 5.186249 15.041962 4.715451 41 H 7.523337 5.206397 5.607498 13.898194 4.717710 42 H 6.401664 3.226227 2.154576 13.068702 3.915869 43 H 3.358243 7.318204 8.670786 7.718283 5.769023 44 H 7.265821 2.101879 2.150593 12.353781 4.911979 45 H 4.093580 8.452417 10.123928 5.627276 7.097820 46 H 2.465151 5.945587 8.105314 5.644236 4.806576 47 H 5.843084 9.912974 11.769486 3.480518 8.899966 48 H 4.858988 7.904744 10.107300 3.480846 7.224947 11 12 13 14 15 11 C 0.000000 12 C 2.543511 0.000000 13 C 2.521090 2.530027 0.000000 14 C 1.530744 3.901813 3.060721 0.000000 15 C 1.507406 2.888542 3.861075 2.489314 0.000000 16 C 3.167805 3.064876 1.393501 3.843615 4.493704 17 C 3.547779 3.660829 1.395459 3.582740 4.887988 18 C 3.670679 4.423329 5.879717 4.268317 2.216312 19 C 4.441564 4.372706 2.449506 4.857006 5.828913 20 C 4.722265 4.816284 2.436655 4.643042 6.144055 21 C 4.798486 2.528284 3.431207 6.003404 5.393360 22 C 3.914227 4.502834 6.160701 4.777456 2.434876 23 C 5.056876 5.074572 2.789213 5.163852 6.512356 24 C 4.938954 5.571481 7.018732 5.308610 3.584811 25 C 5.599007 3.473335 4.012844 6.516311 6.179187 26 C 6.159564 6.713518 8.315482 6.569294 4.720846 27 C 5.221341 5.827489 7.023790 5.354000 4.125239 28 C 7.353748 7.853781 9.420439 7.641390 5.971406 29 C 6.584577 7.108841 8.297632 6.620650 5.510961 30 C 7.535328 8.025386 9.411994 7.662790 6.300468 31 C 8.918897 9.363526 10.720348 8.973973 7.720422 32 H 1.095115 2.807867 2.642732 2.159884 2.117399 33 H 2.858921 1.092782 3.454900 4.187787 2.640984 34 H 2.721756 1.089934 2.897127 4.203925 3.032070 35 H 2.159675 4.169964 3.512202 1.090453 2.734819 36 H 2.170118 4.239308 2.691382 1.092358 3.443183 37 H 2.162461 4.697625 4.010267 1.092029 2.723220 38 H 3.226659 2.447626 2.689479 3.764657 3.747068 39 H 3.733047 3.916372 2.133019 3.574423 4.906674 40 H 5.160100 5.044551 3.426019 5.649508 6.479652 41 H 5.603215 5.735788 3.423529 5.338984 6.998380 42 H 4.941879 2.861245 3.750022 6.229828 5.528098 43 H 4.949125 5.360238 7.157222 5.826487 3.494479 44 H 6.458793 4.456402 4.800848 7.243815 7.036933 45 H 6.336058 6.880865 8.581902 6.867491 4.840831 46 H 4.574407 5.221674 6.172711 4.606616 3.723360 47 H 8.291989 8.760377 10.408219 8.612463 6.867243 48 H 7.055339 7.548658 8.549378 6.957970 6.148312 16 17 18 19 20 16 C 0.000000 17 C 2.373096 0.000000 18 C 6.633687 6.766849 0.000000 19 C 1.383835 2.789403 7.990983 0.000000 20 C 2.755851 1.392027 8.106161 2.427806 0.000000 21 C 3.401793 4.185696 6.868385 4.129159 4.805535 22 C 6.650763 7.245686 1.368317 8.006393 8.519976 23 C 2.362509 2.386246 8.616738 1.386723 1.385421 24 C 7.910084 7.744717 1.475064 9.257226 9.115761 25 C 4.536159 4.157470 7.381728 5.133694 4.790590 26 C 9.124519 9.105008 2.508349 10.486144 10.472226 27 C 8.098313 7.514605 2.483848 9.393938 8.886444 28 C 10.320181 10.098763 3.779059 11.673095 11.477257 29 C 9.421524 8.685588 3.763280 10.698758 10.044709 30 C 10.452857 9.911219 4.266854 11.769333 11.283678 31 C 11.806657 11.136565 5.704698 13.107617 12.497586 32 H 2.766128 3.845092 4.315240 3.985519 4.809784 33 H 4.122970 4.470719 3.657338 5.449123 5.722380 34 H 2.941662 4.209804 4.678822 4.229684 5.209636 35 H 4.554839 3.776674 4.066498 5.571785 4.936724 36 H 3.385279 2.956020 5.333668 4.160486 3.801894 37 H 4.576351 4.588083 4.290296 5.533745 5.539189 38 H 3.965452 2.857076 4.912675 5.016345 4.171204 39 H 3.354547 1.083654 6.545627 3.873016 2.148830 40 H 2.153661 3.872014 8.655943 1.082656 3.413028 41 H 3.838873 2.167468 8.869144 3.400127 1.083191 42 H 3.332588 4.691692 7.094176 3.994397 5.202513 43 H 7.566198 8.280581 2.213384 8.913335 9.543317 44 H 5.411151 4.678084 8.122151 5.881404 5.194901 45 H 9.247858 9.496903 2.735822 10.613121 10.839235 46 H 7.329407 6.549495 2.671905 8.579840 7.910017 47 H 11.256291 11.132186 4.655725 12.618290 12.509515 48 H 9.761107 8.769621 4.633417 10.982404 10.093560 21 22 23 24 25 21 C 0.000000 22 C 6.834150 0.000000 23 C 4.757072 8.825052 0.000000 24 C 7.933726 2.537248 9.767626 0.000000 25 C 2.090777 7.697101 5.222150 8.160569 0.000000 26 C 9.012621 3.023477 11.071295 1.401225 9.319818 27 C 8.105334 3.767258 9.712497 1.400755 7.985547 28 C 10.089948 4.405486 12.173434 2.421833 10.194754 29 C 9.286054 4.948758 10.946867 2.421701 8.986677 30 C 10.212882 5.204397 12.116732 2.791935 10.042739 31 C 11.475616 6.618132 13.393379 4.229795 11.162028 32 H 4.771205 4.231417 4.837755 5.696767 5.926348 33 H 3.246539 3.813137 6.102299 4.690878 3.887611 34 H 2.643426 4.441230 5.188225 5.970718 4.134348 35 H 6.320551 4.866802 5.698561 4.856110 6.510363 36 H 5.984961 5.799231 4.304667 6.371074 6.461500 37 H 6.875983 4.680827 5.931134 5.328516 7.536382 38 H 3.770902 5.615837 5.062274 5.617475 3.252481 39 H 4.680660 7.214895 3.372752 7.352197 4.241891 40 H 4.581145 8.523314 2.162813 9.986128 5.831829 41 H 5.642417 9.387633 2.141175 9.780203 5.305358 42 H 1.081181 6.859278 4.879608 8.273805 3.151693 43 H 7.553208 1.079867 9.795541 2.942279 8.481938 44 H 3.134989 8.546160 5.757081 8.772252 1.080450 45 H 9.152963 2.727390 11.316816 2.161808 9.681675 46 H 7.464616 4.030551 8.801155 2.146215 7.230503 47 H 10.961842 5.069716 13.168338 3.406368 11.128167 48 H 9.619399 5.891161 11.098539 3.406500 9.096344 26 27 28 29 30 26 C 0.000000 27 C 2.416400 0.000000 28 C 1.385708 2.791308 0.000000 29 C 2.790467 1.386779 2.428151 0.000000 30 C 2.407530 2.408028 1.400187 1.399137 0.000000 31 C 3.721545 3.722674 2.455473 2.455472 1.437860 32 H 6.806788 6.149160 8.076074 7.528073 8.390391 33 H 5.786690 4.975523 6.887260 6.219333 7.072531 34 H 6.998710 6.441719 8.231875 7.762862 8.567838 35 H 6.179932 4.648014 7.118255 5.831165 6.968023 36 H 7.650551 6.337756 8.705743 7.572368 8.670831 37 H 6.464689 5.523196 7.555649 6.763571 7.685022 38 H 6.953060 5.265298 7.815835 6.354543 7.554709 39 H 8.742361 6.943018 9.628117 8.021996 9.307553 40 H 11.156940 10.229534 12.392318 11.561253 12.576813 41 H 11.161284 9.420253 12.092494 10.499372 11.791127 42 H 9.283673 8.605990 10.440722 9.841630 10.693435 43 H 2.916656 4.305530 4.248099 5.304016 5.278979 44 H 9.937665 8.453763 10.711610 9.345890 10.440110 45 H 1.084560 3.403864 2.134017 3.874904 3.386256 46 H 3.394076 1.083579 3.874800 2.149066 3.394965 47 H 2.149445 3.875382 1.084110 3.408708 2.156477 48 H 3.874643 2.150666 3.408599 1.084207 2.155024 31 32 33 34 35 31 C 0.000000 32 H 9.799269 0.000000 33 H 8.398443 3.330167 0.000000 34 H 9.946747 2.563485 1.782831 0.000000 35 H 8.215940 3.061732 4.264875 4.697911 0.000000 36 H 9.954258 2.504421 4.745806 4.522906 1.777701 37 H 8.996615 2.488823 4.908341 4.832351 1.774779 38 H 8.735225 4.038604 2.563190 3.505157 3.448142 39 H 10.464171 4.298521 4.512567 4.669673 3.444592 40 H 13.941618 4.520927 6.127654 4.696252 6.458352 41 H 12.940830 5.783867 6.577136 6.217180 5.488003 42 H 12.002941 4.679046 3.638129 2.535555 6.705902 43 H 6.621136 5.167853 4.627791 5.202877 5.929446 44 H 11.471233 6.866756 4.776913 5.186102 7.124852 45 H 4.587322 6.828906 5.987557 7.000026 6.639252 46 H 4.601616 5.586479 4.476462 5.944106 3.801407 47 H 2.673536 8.952730 7.780091 9.070756 8.135063 48 H 2.673039 8.063365 6.708326 8.305059 6.056392 36 37 38 39 40 36 H 0.000000 37 H 1.774224 0.000000 38 H 3.961299 4.799740 0.000000 39 H 3.089099 4.629041 2.395289 0.000000 40 H 4.981153 6.203619 5.991714 4.955606 0.000000 41 H 4.457982 6.228218 4.731067 2.502820 4.297044 42 H 6.205364 6.991868 4.581561 5.344334 4.209201 43 H 6.843993 5.658519 6.593461 8.269634 9.364151 44 H 7.148437 8.297749 3.770231 4.604358 6.608099 45 H 7.954772 6.670154 7.471371 9.246439 11.196094 46 H 5.516000 4.926507 4.348666 5.921377 9.466930 47 H 9.688459 8.464449 8.848647 10.687647 13.300472 48 H 7.823990 7.182774 6.450134 8.000812 11.901432 41 42 43 44 45 41 H 0.000000 42 H 6.125556 0.000000 43 H 10.429830 7.510167 0.000000 44 H 5.510363 4.167960 9.334074 0.000000 45 H 11.600069 9.302514 2.265896 10.378636 0.000000 46 H 8.398008 8.031518 4.774582 7.667833 4.294825 47 H 13.145814 11.266236 4.704325 11.655095 2.461828 48 H 10.443435 10.264908 6.324250 9.341673 4.959046 46 47 48 46 H 0.000000 47 H 4.958892 0.000000 48 H 2.485689 4.301022 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2893641 0.0617564 0.0598714 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3108.1329472855 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : TetraHydroFuran, Eps= 7.425700 Eps(inf)= 1.974025 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-44069.chk" B after Tr= -0.000429 -0.000139 0.000227 Rot= 1.000000 0.000004 0.000012 0.000010 Ang= 0.00 deg. ExpMin= 1.17D-01 ExpMax= 2.19D+04 ExpMxC= 3.30D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 1009 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 1009 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= 41270043. Iteration 1 A*A^-1 deviation from unit magnitude is 4.22D-15 for 1666. Iteration 1 A*A^-1 deviation from orthogonality is 2.23D-15 for 2612 2211. Iteration 1 A^-1*A deviation from unit magnitude is 4.44D-15 for 2412. Iteration 1 A^-1*A deviation from orthogonality is 2.01D-15 for 1622 869. Error on total polarization charges = 0.00945 SCF Done: E(RM062X) = -1794.87981396 A.U. after 10 cycles NFock= 10 Conv=0.79D-08 -V/T= 2.0070 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000021429 -0.000004154 -0.000004730 2 9 0.000000083 -0.000003775 -0.000000854 3 9 -0.000002151 0.000002037 0.000000096 4 8 0.000000049 0.000003755 -0.000000685 5 7 0.000041940 0.000040144 0.000044984 6 7 -0.000003209 0.000003558 0.000005199 7 7 -0.000010273 -0.000006750 -0.000002029 8 7 -0.000002851 -0.000001877 0.000002403 9 7 0.020419640 0.005834995 -0.009569615 10 6 0.000007910 -0.000001899 -0.000004907 11 6 0.000004363 0.000007656 -0.000002701 12 6 -0.000010965 -0.000023741 -0.000014520 13 6 -0.000005975 0.000022211 0.000012906 14 6 0.000010323 0.000004972 -0.000003883 15 6 -0.000013670 -0.000030314 0.000024285 16 6 -0.000000725 0.000006304 0.000001621 17 6 0.000001660 -0.000010344 -0.000001624 18 6 -0.000000311 -0.000031755 0.000020359 19 6 0.000000148 -0.000003258 -0.000000597 20 6 -0.000001900 0.000006524 0.000001619 21 6 -0.000024388 -0.000029920 -0.000023429 22 6 0.000001947 0.000024637 -0.000014100 23 6 0.000002226 -0.000003258 -0.000000259 24 6 0.000055336 0.000015221 -0.000031610 25 6 -0.000001191 -0.000000277 0.000004541 26 6 -0.000093715 -0.000021505 -0.000001207 27 6 -0.000058941 -0.000024247 0.000065820 28 6 0.000007045 0.000079023 -0.000239198 29 6 0.000210987 -0.000008500 0.000140067 30 6 -0.000510731 -0.000144805 0.000234018 31 6 -0.019982138 -0.005703082 0.009363280 32 1 -0.000017086 -0.000002518 -0.000016862 33 1 -0.000000978 0.000001460 0.000000421 34 1 0.000007244 -0.000005224 0.000001427 35 1 -0.000004674 0.000004486 -0.000004361 36 1 -0.000001728 -0.000004855 0.000000829 37 1 0.000005346 0.000002405 -0.000004399 38 1 -0.000007330 -0.000002038 -0.000003325 39 1 0.000000605 -0.000000463 0.000000509 40 1 -0.000000370 0.000001263 0.000000309 41 1 -0.000000194 0.000000350 0.000000166 42 1 0.000012001 0.000010094 0.000014255 43 1 0.000000869 -0.000005429 -0.000005194 44 1 -0.000000359 0.000001192 0.000005864 45 1 -0.000010816 -0.000003386 0.000004770 46 1 -0.000008147 0.000001261 0.000005745 47 1 0.000006282 -0.000003977 0.000000091 48 1 0.000000242 0.000007800 -0.000005495 ------------------------------------------------------------------- Cartesian Forces: Max 0.020419640 RMS 0.002716425 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.023292881 RMS 0.001445043 Search for a local minimum. Step number 116 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 17 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 63 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 -1 0 0 0 -1 0 0 -1 0 -1 -1 0 ITU= 0 -1 0 -1 0 0 -1 -1 0 -1 0 0 -1 -1 0 0 -1 0 -1 -1 ITU= 0 0 -1 0 0 -1 -1 -1 0 -1 0 0 -1 -1 0 -1 -1 0 0 0 Use linear search instead of GDIIS. Skip linear search -- no minimum in search direction. Steepest descent instead of Quadratic search. Steepest descent step scaled to max of 0.05000. Iteration 1 RMS(Cart)= 0.00313579 RMS(Int)= 0.00000013 Iteration 2 RMS(Cart)= 0.00000032 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29791 -0.00001 0.00000 -0.00003 -0.00003 3.29789 R2 3.24210 0.00002 0.00000 0.00005 0.00005 3.24215 R3 2.55464 -0.00000 0.00000 -0.00000 -0.00000 2.55464 R4 2.53213 0.00000 0.00000 0.00000 0.00000 2.53214 R5 2.65868 0.00000 0.00000 0.00000 0.00000 2.65868 R6 1.83933 -0.00000 0.00000 -0.00000 -0.00000 1.83933 R7 2.54912 -0.00000 0.00000 -0.00000 -0.00000 2.54912 R8 2.74123 0.00000 0.00000 0.00001 0.00001 2.74123 R9 2.53554 -0.00000 0.00000 -0.00000 -0.00000 2.53554 R10 2.44878 0.00001 0.00000 0.00003 0.00003 2.44881 R11 2.60880 0.00001 0.00000 0.00002 0.00002 2.60883 R12 2.49835 0.00000 0.00000 0.00000 0.00000 2.49835 R13 2.49887 0.00000 0.00000 0.00000 0.00000 2.49887 R14 2.56131 -0.00000 0.00000 -0.00000 -0.00000 2.56131 R15 2.17104 0.02329 0.00000 0.05000 0.05000 2.22104 R16 2.93982 0.00000 0.00000 0.00000 0.00000 2.93982 R17 2.92470 -0.00000 0.00000 -0.00000 -0.00000 2.92470 R18 2.89469 0.00000 0.00000 0.00000 0.00000 2.89469 R19 2.89269 -0.00000 0.00000 -0.00000 -0.00000 2.89269 R20 2.84858 0.00000 0.00000 0.00000 0.00000 2.84859 R21 2.06947 0.00000 0.00000 0.00000 0.00000 2.06947 R22 2.06506 -0.00000 0.00000 -0.00000 -0.00000 2.06506 R23 2.05968 -0.00000 0.00000 -0.00000 -0.00000 2.05967 R24 2.63334 0.00000 0.00000 0.00000 0.00000 2.63334 R25 2.63704 -0.00000 0.00000 -0.00000 -0.00000 2.63703 R26 2.06066 -0.00000 0.00000 -0.00000 -0.00000 2.06066 R27 2.06426 0.00000 0.00000 0.00000 0.00000 2.06426 R28 2.06364 0.00000 0.00000 0.00000 0.00000 2.06364 R29 2.61507 0.00000 0.00000 0.00000 0.00000 2.61507 R30 2.63055 0.00000 0.00000 0.00000 0.00000 2.63055 R31 2.04781 0.00000 0.00000 0.00000 0.00000 2.04781 R32 2.58574 -0.00001 0.00000 -0.00002 -0.00002 2.58573 R33 2.78747 0.00004 0.00000 0.00010 0.00010 2.78756 R34 2.62053 -0.00000 0.00000 -0.00000 -0.00000 2.62053 R35 2.04592 0.00000 0.00000 0.00000 0.00000 2.04592 R36 2.61807 -0.00000 0.00000 -0.00000 -0.00000 2.61807 R37 2.04693 0.00000 0.00000 0.00000 0.00000 2.04693 R38 2.04314 -0.00000 0.00000 -0.00000 -0.00000 2.04313 R39 2.04065 -0.00000 0.00000 -0.00001 -0.00001 2.04065 R40 2.64793 -0.00007 0.00000 -0.00015 -0.00015 2.64778 R41 2.64704 -0.00007 0.00000 -0.00015 -0.00015 2.64690 R42 2.04175 0.00000 0.00000 0.00000 0.00000 2.04175 R43 2.61861 0.00009 0.00000 0.00019 0.00019 2.61880 R44 2.04952 0.00001 0.00000 0.00002 0.00002 2.04954 R45 2.62063 0.00009 0.00000 0.00019 0.00019 2.62082 R46 2.04767 0.00000 0.00000 0.00001 0.00001 2.04767 R47 2.64597 -0.00017 0.00000 -0.00037 -0.00037 2.64560 R48 2.04867 0.00001 0.00000 0.00001 0.00001 2.04868 R49 2.64399 -0.00018 0.00000 -0.00038 -0.00038 2.64361 R50 2.04885 0.00001 0.00000 0.00001 0.00001 2.04887 R51 2.71716 0.00050 0.00000 0.00107 0.00107 2.71823 A1 1.56070 -0.00000 0.00000 -0.00001 -0.00001 1.56069 A2 1.87650 -0.00000 0.00000 -0.00000 -0.00000 1.87649 A3 2.09765 0.00000 0.00000 0.00000 0.00000 2.09765 A4 1.91309 -0.00000 0.00000 -0.00000 -0.00000 1.91308 A5 2.26409 -0.00000 0.00000 -0.00000 -0.00000 2.26408 A6 1.95077 0.00001 0.00000 0.00003 0.00003 1.95079 A7 1.79292 0.00000 0.00000 0.00000 0.00000 1.79292 A8 1.79177 -0.00000 0.00000 -0.00000 -0.00000 1.79177 A9 1.87135 0.00000 0.00000 0.00000 0.00000 1.87135 A10 1.90148 0.00000 0.00000 0.00000 0.00000 1.90148 A11 1.92970 -0.00000 0.00000 -0.00000 -0.00000 1.92970 A12 1.92141 -0.00000 0.00000 -0.00000 -0.00000 1.92140 A13 1.91078 -0.00000 0.00000 -0.00000 -0.00000 1.91078 A14 1.92831 0.00000 0.00000 0.00001 0.00001 1.92832 A15 1.94037 -0.00000 0.00000 -0.00000 -0.00000 1.94036 A16 1.94834 0.00000 0.00000 0.00000 0.00000 1.94835 A17 1.85797 -0.00000 0.00000 -0.00000 -0.00000 1.85796 A18 1.92052 0.00000 0.00000 0.00000 0.00000 1.92052 A19 1.91224 -0.00000 0.00000 -0.00000 -0.00000 1.91224 A20 1.88228 -0.00000 0.00000 -0.00000 -0.00000 1.88228 A21 1.92774 0.00000 0.00000 0.00000 0.00000 1.92775 A22 1.89943 0.00000 0.00000 0.00000 0.00000 1.89943 A23 1.87785 0.00000 0.00000 0.00000 0.00000 1.87786 A24 1.89347 -0.00000 0.00000 -0.00001 -0.00001 1.89347 A25 1.95308 0.00000 0.00000 0.00000 0.00000 1.95308 A26 1.91167 -0.00000 0.00000 -0.00000 -0.00000 1.91166 A27 2.13271 0.00000 0.00000 0.00000 0.00000 2.13272 A28 2.11512 -0.00000 0.00000 -0.00000 -0.00000 2.11512 A29 2.03535 -0.00000 0.00000 -0.00000 -0.00000 2.03535 A30 1.91672 -0.00000 0.00000 -0.00000 -0.00000 1.91672 A31 1.92917 0.00000 0.00000 0.00000 0.00000 1.92917 A32 1.91893 -0.00000 0.00000 -0.00000 -0.00000 1.91893 A33 1.90342 0.00000 0.00000 0.00000 0.00000 1.90342 A34 1.89924 0.00000 0.00000 0.00000 0.00000 1.89924 A35 1.89593 -0.00000 0.00000 -0.00000 -0.00000 1.89593 A36 1.98864 -0.00000 0.00000 -0.00001 -0.00001 1.98863 A37 2.11411 0.00000 0.00000 0.00000 0.00000 2.11412 A38 2.18043 0.00000 0.00000 0.00001 0.00001 2.18044 A39 2.07462 0.00000 0.00000 0.00000 0.00000 2.07462 A40 2.04852 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0.02057 D103 0.00789 -0.00000 0.00000 -0.00000 -0.00000 0.00789 D104 -3.12081 -0.00000 0.00000 -0.00001 -0.00001 -3.12082 D105 3.13563 -0.00001 0.00000 -0.00002 -0.00002 3.13561 D106 -0.00349 -0.00000 0.00000 -0.00001 -0.00001 -0.00350 D107 -0.00618 -0.00000 0.00000 -0.00000 -0.00000 -0.00619 D108 3.13788 0.00000 0.00000 0.00001 0.00001 3.13789 D109 -0.00432 0.00000 0.00000 0.00001 0.00001 -0.00431 D110 -3.13951 0.00000 0.00000 0.00000 0.00000 -3.13951 D111 3.12455 0.00000 0.00000 0.00001 0.00001 3.12456 D112 -0.01064 0.00000 0.00000 0.00001 0.00001 -0.01064 D113 0.00095 0.00000 0.00000 0.00001 0.00001 0.00095 D114 -3.13912 0.00000 0.00000 0.00001 0.00001 -3.13912 D115 3.14003 -0.00000 0.00000 -0.00001 -0.00001 3.14003 D116 -0.00004 -0.00000 0.00000 -0.00000 -0.00000 -0.00004 D117 -0.00103 -0.00000 0.00000 -0.00000 -0.00000 -0.00103 D118 -3.13950 -0.00000 0.00000 -0.00001 -0.00001 -3.13951 D119 3.13420 -0.00000 0.00000 -0.00000 -0.00000 3.13420 D120 -0.00427 -0.00000 0.00000 -0.00000 -0.00000 -0.00428 D121 0.00271 -0.00000 0.00000 -0.00000 -0.00000 0.00271 D122 3.14117 0.00000 0.00000 0.00000 0.00000 3.14117 D123 -3.14040 -0.00000 0.00000 -0.00000 -0.00000 -3.14040 D124 -0.00193 -0.00000 0.00000 -0.00000 -0.00000 -0.00193 Item Value Threshold Converged? Maximum Force 0.023293 0.000002 NO RMS Force 0.001445 0.000001 NO Maximum Displacement 0.044346 0.000006 NO RMS Displacement 0.003136 0.000004 NO Predicted change in Energy=-7.331714D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.754854 -1.549363 2.613833 2 9 0 -3.556733 -0.925622 1.740112 3 9 0 -6.938429 -0.987005 -1.493168 4 8 0 -0.783933 0.308047 -1.220684 5 7 0 -2.204275 2.003365 0.787576 6 7 0 1.568558 -1.037771 0.239737 7 7 0 -1.993260 2.744172 -0.319813 8 7 0 -3.829421 3.466151 0.770150 9 7 0 8.710721 0.779658 -1.741684 10 6 0 -1.507067 -0.179460 -0.116683 11 6 0 -0.867697 -1.538441 0.288944 12 6 0 -1.388508 0.832553 1.048266 13 6 0 -2.976628 -0.397503 -0.489883 14 6 0 -0.780406 -2.487792 -0.908674 15 6 0 0.497690 -1.350021 0.899268 16 6 0 -3.935297 -0.765006 0.452319 17 6 0 -3.420204 -0.236724 -1.803159 18 6 0 2.667648 -0.931796 1.068371 19 6 0 -5.270502 -0.969253 0.151467 20 6 0 -4.751717 -0.432602 -2.158751 21 6 0 -3.307931 2.436622 1.415686 22 6 0 2.413526 -1.171429 2.391347 23 6 0 -5.652110 -0.795587 -1.170356 24 6 0 3.972511 -0.574167 0.480667 25 6 0 -2.991700 3.610089 -0.285584 26 6 0 5.155648 -0.655090 1.226887 27 6 0 4.033480 -0.144550 -0.851103 28 6 0 6.372645 -0.306838 0.662880 29 6 0 5.246313 0.204505 -1.426105 30 6 0 6.419324 0.125197 -0.667963 31 6 0 7.680290 0.485393 -1.258979 32 1 0 -1.520311 -1.972223 1.053932 33 1 0 -0.343990 1.142274 1.133275 34 1 0 -1.719702 0.404250 1.994216 35 1 0 -0.119341 -2.066745 -1.666830 36 1 0 -1.769156 -2.645556 -1.345404 37 1 0 -0.381539 -3.453273 -0.590431 38 1 0 -1.022167 1.244647 -1.336450 39 1 0 -2.694069 0.040689 -2.558193 40 1 0 -5.981166 -1.250273 0.918362 41 1 0 -5.093315 -0.308756 -3.179180 42 1 0 -3.678122 1.980708 2.323459 43 1 0 3.092328 -1.140087 3.230603 44 1 0 -3.111885 4.369197 -1.044979 45 1 0 5.132331 -1.003758 2.253617 46 1 0 3.116933 -0.086521 -1.426190 47 1 0 7.286439 -0.372474 1.242519 48 1 0 5.290940 0.538988 -2.456468 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.443222 0.000000 3 F 8.739011 4.679075 0.000000 4 O 4.530051 4.239890 6.295174 0.000000 5 N 4.971272 3.363843 6.046182 2.987403 0.000000 6 N 2.561284 5.341564 8.681840 3.078680 4.876772 7 N 5.881569 4.489446 6.305008 2.865090 1.348937 8 N 7.040606 4.505869 5.883803 4.817887 2.186583 9 N 9.364330 12.865508 15.750516 9.520626 11.270836 10 C 3.801137 2.864538 5.660966 1.406913 2.463434 11 C 2.835120 3.116464 6.350889 2.386528 3.818307 12 C 3.566304 2.875940 6.369560 2.405982 1.450599 13 C 4.988366 2.363961 4.129160 2.416564 2.827119 14 C 3.955469 4.142998 6.365159 2.813198 5.007511 15 C 1.745167 4.162389 7.819936 2.980930 4.307934 16 C 5.223494 1.351859 3.585108 3.725785 3.282181 17 C 6.218035 3.612201 3.610668 2.754265 3.634335 18 C 2.535473 6.260527 9.941894 4.323240 5.694704 19 C 6.534883 2.337243 2.342460 4.862468 4.317736 20 C 7.372045 4.107577 2.352036 4.143892 4.593935 21 C 5.816344 3.387011 5.776085 4.225144 1.341749 22 C 1.715670 6.010700 10.128303 5.045727 5.828850 23 C 7.479135 3.588641 1.339950 4.991962 4.853370 24 C 3.981799 7.641940 11.095723 5.128027 6.700041 25 C 7.004515 4.999538 6.178041 4.080701 2.086449 26 C 4.700035 8.731676 12.400628 6.495911 7.837656 27 C 4.972792 8.058275 11.022919 4.852721 6.797675 28 C 6.075332 10.006791 13.501698 7.425800 8.883476 29 C 6.290497 9.423149 12.243044 6.034632 7.977941 30 C 6.757260 10.316238 13.429353 7.226746 8.944975 31 C 8.191493 11.715638 14.694548 8.466167 10.207705 32 H 2.790785 2.390236 6.067486 3.303901 4.042778 33 H 3.262579 3.868612 7.410712 2.535864 2.078857 34 H 3.213092 2.282063 6.429040 3.349701 2.061058 35 H 4.399543 4.972432 6.906226 2.506066 5.190073 36 H 4.821600 3.959042 5.430839 3.116086 5.133362 37 H 3.896611 4.679990 7.063301 3.834928 5.915757 38 H 5.154516 4.538648 6.325107 0.973332 2.546472 39 H 6.416635 4.489252 4.495000 2.347132 3.909753 40 H 6.952557 2.580417 2.607900 5.832247 4.986800 41 H 8.324614 5.190476 2.589807 4.773565 5.424722 42 H 5.674240 2.966781 5.831258 4.871866 2.128774 43 H 2.451876 6.817446 11.088442 6.077537 6.625985 44 H 7.960398 5.999145 6.597895 4.684354 3.127167 45 H 4.426030 8.704575 12.638905 6.985255 8.063365 46 H 4.903174 7.434203 10.095824 3.926153 6.130549 47 H 6.776958 10.868668 14.498569 8.465305 9.794143 48 H 7.116547 9.901398 12.361798 6.203594 8.297377 6 7 8 9 10 6 N 0.000000 7 N 5.225202 0.000000 8 N 7.050165 2.254054 0.000000 9 N 7.631486 10.975256 13.068348 0.000000 10 C 3.212973 2.970735 4.412514 10.390559 0.000000 11 C 2.487655 4.469704 5.835179 10.061964 1.555685 12 C 3.591109 2.427272 3.601561 10.477645 1.547686 13 C 4.647687 3.296370 4.152441 11.812994 1.531806 14 C 2.989823 5.402890 6.896694 10.072320 2.546308 15 C 1.295854 4.945039 6.475807 8.886171 2.534052 16 C 5.514708 4.084363 4.244398 12.927545 2.561822 17 C 5.450031 3.622461 4.527766 12.173584 2.550995 18 C 1.380531 6.096217 7.851292 6.880713 4.404385 19 C 6.839972 4.975132 4.704497 14.216797 3.854754 20 C 6.787108 4.591587 4.962799 13.523341 3.842119 21 C 6.102000 2.198841 1.322346 12.536447 3.526351 22 C 2.315440 6.488612 7.944169 7.780961 4.758704 23 C 7.361050 5.161443 5.024955 14.460246 4.321021 24 C 2.460075 6.873323 8.790798 5.405767 5.526156 25 C 6.532573 1.322069 1.355385 12.127581 4.073493 26 C 3.740071 8.065615 9.895691 4.848655 6.813455 27 C 2.839651 6.704370 8.802888 4.850142 5.589118 28 C 4.877763 8.958946 10.877918 3.525479 7.919204 29 C 4.224235 7.751465 9.890946 3.525977 6.889858 30 C 5.070143 8.817699 10.875060 2.613751 7.951377 31 C 6.474523 9.978060 12.061332 1.175323 9.281939 32 H 3.328246 4.935102 5.915102 10.957296 2.141148 33 H 3.034608 2.719859 4.204818 9.507085 2.159195 34 H 3.996282 3.302241 3.914650 11.085648 2.200414 35 H 2.746413 5.335818 7.093413 9.277802 2.809018 36 H 4.029637 5.491014 6.787726 11.032540 2.767685 37 H 3.213519 6.409306 7.849682 10.095161 3.494153 38 H 3.795478 2.055517 4.153736 9.752412 1.936760 39 H 5.211667 3.579148 4.909245 11.457836 2.723677 40 H 7.583140 5.778586 5.186196 15.068112 4.715456 41 H 7.523364 5.206408 5.607545 13.921295 4.717710 42 H 6.401622 3.226224 2.154577 13.093943 3.915878 43 H 3.358218 7.318205 8.670748 7.744379 5.769017 44 H 7.265834 2.101879 2.150592 12.375144 4.911971 45 H 4.093574 8.452430 10.123921 5.652245 7.097844 46 H 2.465291 5.945668 8.105382 5.669238 4.806747 47 H 5.843146 9.912981 11.769474 3.501636 8.900024 48 H 4.859200 7.904917 10.107440 3.501962 7.225210 11 12 13 14 15 11 C 0.000000 12 C 2.543507 0.000000 13 C 2.521091 2.530032 0.000000 14 C 1.530744 3.901807 3.060733 0.000000 15 C 1.507408 2.888524 3.861077 2.489319 0.000000 16 C 3.167817 3.064879 1.393502 3.843649 4.493705 17 C 3.547768 3.660842 1.395459 3.582729 4.887989 18 C 3.670721 4.423317 5.879751 4.268362 2.216354 19 C 4.441573 4.372715 2.449507 4.857039 5.828914 20 C 4.722256 4.816300 2.436656 4.643039 6.144055 21 C 4.798481 2.528284 3.431212 6.003406 5.393339 22 C 3.914233 4.502807 6.160698 4.777463 2.434876 23 C 5.056876 5.074586 2.789215 5.163868 6.512356 24 C 4.939049 5.571495 7.018811 5.308715 3.584907 25 C 5.599003 3.473339 4.012824 6.516304 6.179191 26 C 6.159605 6.713491 8.315501 6.569335 4.720894 27 C 5.221511 5.827545 7.023964 5.354213 4.125380 28 C 7.353858 7.853803 9.420508 7.641497 5.971533 29 C 6.584859 7.108994 8.297932 6.620992 5.511200 30 C 7.535519 8.025462 9.412165 7.663013 6.300653 31 C 8.919644 9.364133 10.721050 8.974738 7.721173 32 H 1.095116 2.807877 2.642719 2.159883 2.117401 33 H 2.858915 1.092781 3.454900 4.187767 2.640969 34 H 2.721748 1.089933 2.897140 4.203922 3.032030 35 H 2.159674 4.169947 3.512216 1.090453 2.734827 36 H 2.170121 4.239315 2.691402 1.092359 3.443189 37 H 2.162460 4.697619 4.010278 1.092029 2.723218 38 H 3.226662 2.447631 2.689470 3.764644 3.747092 39 H 3.733026 3.916387 2.133017 3.574387 4.906673 40 H 5.160114 5.044556 3.426021 5.649550 6.479652 41 H 5.603201 5.735807 3.423530 5.338968 6.998379 42 H 4.941878 2.861243 3.750050 6.229843 5.528064 43 H 4.949126 5.360205 7.157211 5.826491 3.494473 44 H 6.458787 4.456406 4.800819 7.243803 7.036945 45 H 6.336100 6.880861 8.581932 6.867525 4.840873 46 H 4.574608 5.221746 6.172914 4.606862 3.723523 47 H 8.292088 8.760395 10.408284 8.612560 6.867352 48 H 7.055623 7.548799 8.549687 6.958326 6.148541 16 17 18 19 20 16 C 0.000000 17 C 2.373096 0.000000 18 C 6.633719 6.766887 0.000000 19 C 1.383836 2.789403 7.991017 0.000000 20 C 2.755851 1.392028 8.106201 2.427805 0.000000 21 C 3.401776 4.185731 6.868363 4.129155 4.805576 22 C 6.650757 7.245686 1.368308 8.006387 8.519974 23 C 2.362510 2.386247 8.616776 1.386723 1.385421 24 C 7.910162 7.744803 1.475114 9.257309 9.115850 25 C 4.536113 4.157477 7.381743 5.133646 4.790591 26 C 9.124545 9.105023 2.508353 10.486174 10.472246 27 C 8.098474 7.514805 2.483874 9.394113 8.886653 28 C 10.320268 10.098819 3.779153 11.673183 11.477318 29 C 9.421804 8.685929 3.763390 10.699058 10.045062 30 C 10.453023 9.911406 4.266985 11.769509 11.283871 31 C 11.807366 11.137259 5.705397 13.108332 12.498284 32 H 2.766130 3.845065 4.315287 3.985515 4.809756 33 H 4.122973 4.470724 3.657314 5.449130 5.722388 34 H 2.941678 4.209823 4.678787 4.229707 5.209661 35 H 4.554870 3.776673 4.066540 5.571817 4.936731 36 H 3.385328 2.956006 5.333715 4.160534 3.801890 37 H 4.576386 4.588070 4.290340 5.533781 5.539182 38 H 3.965441 2.857071 4.912719 5.016334 4.171197 39 H 3.354545 1.083654 6.545664 3.873016 2.148831 40 H 2.153662 3.872013 8.655976 1.082656 3.413027 41 H 3.838873 2.167469 8.869184 3.400126 1.083191 42 H 3.332604 4.691749 7.094133 3.994434 5.202584 43 H 7.566179 8.280574 2.213365 8.913316 9.543307 44 H 5.411095 4.678078 8.122178 5.881341 5.194884 45 H 9.247895 9.496927 2.735808 10.613160 10.839263 46 H 7.329604 6.549719 2.671925 8.580052 7.910251 47 H 11.256370 11.132241 4.655791 12.618372 12.509574 48 H 9.761398 8.769981 4.633504 10.982722 10.093938 21 22 23 24 25 21 C 0.000000 22 C 6.834107 0.000000 23 C 4.757096 8.825048 0.000000 24 C 7.933722 2.537293 9.767714 0.000000 25 C 2.090776 7.697100 5.222124 8.160599 0.000000 26 C 9.012575 3.023543 11.071321 1.401144 9.319796 27 C 8.105374 3.767255 9.712694 1.400678 7.985629 28 C 10.089938 4.405649 12.173510 2.421839 10.194747 29 C 9.286184 4.948820 10.947201 2.421710 8.986860 30 C 10.212922 5.204521 12.116921 2.792016 10.042812 31 C 11.476155 6.618817 13.394090 4.230444 11.162553 32 H 4.771202 4.231432 4.837737 5.696867 5.926339 33 H 3.246543 3.813117 6.102308 4.690869 3.887627 34 H 2.643426 4.441177 5.188252 5.970714 4.134352 35 H 6.320547 4.866807 5.698584 4.856212 6.510355 36 H 5.984980 5.799240 4.304691 6.371180 6.461496 37 H 6.875983 4.680834 5.931149 5.328627 7.536376 38 H 3.770912 5.615860 5.062264 5.617545 3.252491 39 H 4.680709 7.214895 3.372752 7.352280 4.241927 40 H 4.581125 8.523307 2.162813 9.986210 5.831767 41 H 5.642471 9.387632 2.141174 9.780293 5.305377 42 H 1.081180 6.859210 4.879671 8.273782 3.151692 43 H 7.553151 1.079864 9.795525 2.942302 8.481930 44 H 3.134989 8.546172 5.757036 8.772293 1.080450 45 H 9.152943 2.727450 11.316850 2.161731 9.681684 46 H 7.464676 4.030558 8.801383 2.146140 7.230581 47 H 10.961829 5.069854 13.168411 3.406349 11.128165 48 H 9.619520 5.891210 11.098897 3.406484 9.096512 26 27 28 29 30 26 C 0.000000 27 C 2.416186 0.000000 28 C 1.385808 2.791088 0.000000 29 C 2.790249 1.386878 2.427746 0.000000 30 C 2.407526 2.408020 1.399992 1.398937 0.000000 31 C 3.722102 3.723227 2.455831 2.455824 1.438428 32 H 6.806848 6.149320 8.076211 7.528341 8.390584 33 H 5.786648 4.975531 6.887262 6.219431 7.072576 34 H 6.998674 6.441748 8.231900 7.762979 8.567894 35 H 6.179958 4.648243 7.118336 5.831532 6.968249 36 H 7.650591 6.337976 8.705844 7.572725 8.671056 37 H 6.464744 5.523404 7.555782 6.763905 7.685259 38 H 6.953064 5.265453 7.815860 6.354823 7.554855 39 H 8.742368 6.943226 9.628156 8.022352 9.307741 40 H 11.156974 10.229700 12.392416 11.561539 12.576983 41 H 11.161300 9.420472 12.092546 10.499744 11.791327 42 H 9.283609 8.606008 10.440704 9.841731 10.693454 43 H 2.916744 4.305483 4.248292 5.304009 5.279079 44 H 9.937653 8.453859 10.711601 9.346089 10.440193 45 H 1.084568 3.403674 2.134132 3.874693 3.386225 46 H 3.393884 1.083582 3.874586 2.149175 3.394926 47 H 2.149508 3.875171 1.084117 3.408309 2.156272 48 H 3.874433 2.150728 3.408202 1.084214 2.154814 31 32 33 34 35 31 C 0.000000 32 H 9.800025 0.000000 33 H 8.399014 3.330183 0.000000 34 H 9.947346 2.563497 1.782829 0.000000 35 H 8.216690 3.061731 4.264840 4.697896 0.000000 36 H 9.955016 2.504419 4.745799 4.522922 1.777702 37 H 8.997396 2.488824 4.908322 4.832346 1.774780 38 H 8.735858 4.038605 2.563191 3.505161 3.448124 39 H 10.464848 4.298486 4.512571 4.669689 3.444566 40 H 13.942336 4.520931 6.127660 4.696274 6.458392 41 H 12.941516 5.783833 6.577146 6.217207 5.488000 42 H 12.003473 4.679051 3.638124 2.535553 6.705908 43 H 6.621777 5.167861 4.627768 5.202813 5.929449 44 H 11.471738 6.866743 4.776931 5.186105 7.124842 45 H 4.587809 6.828969 5.987547 7.000009 6.639270 46 H 4.602094 5.586673 4.476471 5.944163 3.801666 47 H 2.673677 8.952854 7.780093 9.070773 8.135137 48 H 2.673171 8.063636 6.708401 8.305169 6.056774 36 37 38 39 40 36 H 0.000000 37 H 1.774224 0.000000 38 H 3.961282 4.799729 0.000000 39 H 3.089052 4.629002 2.395292 0.000000 40 H 4.981213 6.203667 5.991701 4.955606 0.000000 41 H 4.457960 6.228198 4.731063 2.502822 4.297043 42 H 6.205404 6.991879 4.581574 5.344396 4.209222 43 H 6.843998 5.658524 6.593482 8.269631 9.364128 44 H 7.148423 8.297738 3.770238 4.604386 6.608020 45 H 7.954808 6.670195 7.471396 9.246455 11.196138 46 H 5.516254 4.926746 4.348817 5.921601 9.467135 47 H 9.688552 8.464568 8.848678 10.687687 13.300562 48 H 7.824368 7.183124 6.450404 8.001188 11.901735 41 42 43 44 45 41 H 0.000000 42 H 6.125639 0.000000 43 H 10.429822 7.510078 0.000000 44 H 5.510365 4.167959 9.334082 0.000000 45 H 11.600093 9.302473 2.265988 10.378655 0.000000 46 H 8.398246 8.031568 4.774551 7.667915 4.294663 47 H 13.145866 11.266211 4.704495 11.655095 2.461913 48 H 10.443837 10.265006 6.324237 9.341856 4.958843 46 47 48 46 H 0.000000 47 H 4.958685 0.000000 48 H 2.485767 4.300615 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2892186 0.0617097 0.0598240 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3107.2595081186 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : TetraHydroFuran, Eps= 7.425700 Eps(inf)= 1.974025 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-44069.chk" B after Tr= 0.000427 0.000149 -0.000217 Rot= 1.000000 -0.000007 -0.000012 -0.000010 Ang= -0.00 deg. ExpMin= 1.17D-01 ExpMax= 2.19D+04 ExpMxC= 3.30D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 1009 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 1009 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= 41270043. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 241. Iteration 1 A*A^-1 deviation from orthogonality is 3.11D-15 for 3678 241. Iteration 1 A^-1*A deviation from unit magnitude is 4.22D-15 for 241. Iteration 1 A^-1*A deviation from orthogonality is 2.44D-15 for 3678 241. Error on total polarization charges = 0.00946 SCF Done: E(RM062X) = -1794.87932428 A.U. after 10 cycles NFock= 10 Conv=0.84D-08 -V/T= 2.0070 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000037127 0.000008702 0.000003675 2 9 0.000002370 -0.000004046 -0.000000396 3 9 0.000002560 0.000002561 0.000001339 4 8 0.000003522 -0.000001981 0.000004304 5 7 0.000043228 0.000036184 0.000045341 6 7 0.000001673 0.000013875 -0.000011093 7 7 -0.000007957 -0.000006996 -0.000004764 8 7 -0.000000684 -0.000005830 0.000004602 9 7 -0.035995309 -0.010275380 0.016863218 10 6 0.000006206 0.000004883 -0.000006933 11 6 0.000000622 0.000006483 -0.000004941 12 6 -0.000013447 -0.000019356 -0.000015656 13 6 -0.000006863 0.000018657 0.000014466 14 6 0.000014941 0.000001297 -0.000004329 15 6 0.000018475 -0.000019435 -0.000010168 16 6 -0.000002795 0.000006549 0.000001004 17 6 0.000002011 -0.000010445 -0.000003152 18 6 0.000019119 -0.000020767 -0.000045313 19 6 0.000001347 -0.000002975 -0.000000017 20 6 -0.000000288 0.000006897 0.000001207 21 6 -0.000027557 -0.000026714 -0.000020966 22 6 -0.000014736 0.000010879 0.000029323 23 6 -0.000001855 -0.000003626 -0.000000814 24 6 -0.000101384 -0.000024505 0.000043604 25 6 0.000000200 -0.000000967 0.000003770 26 6 0.000168476 0.000019277 -0.000007424 27 6 0.000102563 0.000051747 -0.000116548 28 6 -0.000012619 -0.000135078 0.000419030 29 6 -0.000374324 0.000032718 -0.000244967 30 6 0.000900123 0.000255416 -0.000415988 31 6 0.035221422 0.010061720 -0.016502179 32 1 -0.000015609 -0.000002232 -0.000016191 33 1 -0.000000384 0.000003829 0.000000335 34 1 0.000005443 -0.000004976 0.000002177 35 1 -0.000005140 0.000004822 -0.000005032 36 1 -0.000000245 -0.000002894 0.000003469 37 1 0.000004818 0.000002250 -0.000005150 38 1 -0.000008196 0.000000899 -0.000003689 39 1 -0.000000119 -0.000000321 0.000000004 40 1 -0.000000174 0.000001215 0.000000365 41 1 0.000000132 0.000000538 0.000000363 42 1 0.000011230 0.000009796 0.000014087 43 1 0.000002534 -0.000007099 0.000002818 44 1 -0.000000235 0.000001043 0.000005829 45 1 0.000019095 0.000006217 -0.000011814 46 1 0.000012807 0.000008082 -0.000010253 47 1 -0.000009154 -0.000003666 -0.000007782 48 1 -0.000002968 0.000002755 0.000011227 ------------------------------------------------------------------- Cartesian Forces: Max 0.035995309 RMS 0.004788044 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.041056829 RMS 0.002547073 Search for a local minimum. Step number 117 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 63 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 -1 0 0 0 -1 0 0 -1 0 -1 -1 ITU= 0 0 -1 0 -1 0 0 -1 -1 0 -1 0 0 -1 -1 0 0 -1 0 -1 ITU= -1 0 0 -1 0 0 -1 -1 -1 0 -1 0 0 -1 -1 0 -1 -1 0 0 Use linear search instead of GDIIS. Skip linear search -- no minimum in search direction. Steepest descent instead of Quadratic search. Steepest descent step scaled to max of 0.05000. Iteration 1 RMS(Cart)= 0.00314004 RMS(Int)= 0.00000016 Iteration 2 RMS(Cart)= 0.00000031 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29789 0.00002 0.00000 0.00002 0.00002 3.29791 R2 3.24215 -0.00004 0.00000 -0.00005 -0.00005 3.24210 R3 2.55464 0.00000 0.00000 0.00000 0.00000 2.55464 R4 2.53214 -0.00000 0.00000 -0.00000 -0.00000 2.53213 R5 2.65868 -0.00000 0.00000 -0.00000 -0.00000 2.65868 R6 1.83933 0.00000 0.00000 0.00000 0.00000 1.83933 R7 2.54912 0.00000 0.00000 0.00000 0.00000 2.54912 R8 2.74123 -0.00000 0.00000 -0.00001 -0.00001 2.74123 R9 2.53554 0.00000 0.00000 0.00000 0.00000 2.53554 R10 2.44881 -0.00002 0.00000 -0.00003 -0.00003 2.44878 R11 2.60883 -0.00002 0.00000 -0.00002 -0.00002 2.60880 R12 2.49835 -0.00000 0.00000 -0.00000 -0.00000 2.49835 R13 2.49887 -0.00000 0.00000 -0.00000 -0.00000 2.49887 R14 2.56131 0.00000 0.00000 0.00000 0.00000 2.56131 R15 2.22104 -0.04106 0.00000 -0.05000 -0.05000 2.17104 R16 2.93982 0.00000 0.00000 0.00000 0.00000 2.93982 R17 2.92470 0.00000 0.00000 0.00000 0.00000 2.92470 R18 2.89469 -0.00000 0.00000 -0.00000 -0.00000 2.89469 R19 2.89269 0.00000 0.00000 0.00000 0.00000 2.89269 R20 2.84859 -0.00000 0.00000 -0.00001 -0.00001 2.84858 R21 2.06947 -0.00000 0.00000 -0.00000 -0.00000 2.06947 R22 2.06506 0.00000 0.00000 0.00000 0.00000 2.06506 R23 2.05967 0.00000 0.00000 0.00000 0.00000 2.05968 R24 2.63334 -0.00000 0.00000 -0.00000 -0.00000 2.63334 R25 2.63703 0.00000 0.00000 0.00000 0.00000 2.63704 R26 2.06066 0.00000 0.00000 0.00000 0.00000 2.06066 R27 2.06426 -0.00000 0.00000 -0.00000 -0.00000 2.06426 R28 2.06364 -0.00000 0.00000 -0.00000 -0.00000 2.06364 R29 2.61507 -0.00000 0.00000 -0.00000 -0.00000 2.61507 R30 2.63055 -0.00000 0.00000 -0.00000 -0.00000 2.63055 R31 2.04781 -0.00000 0.00000 -0.00000 -0.00000 2.04781 R32 2.58573 0.00001 0.00000 0.00002 0.00002 2.58574 R33 2.78756 -0.00008 0.00000 -0.00010 -0.00010 2.78747 R34 2.62053 0.00000 0.00000 0.00000 0.00000 2.62053 R35 2.04592 -0.00000 0.00000 -0.00000 -0.00000 2.04592 R36 2.61807 0.00000 0.00000 0.00000 0.00000 2.61807 R37 2.04693 -0.00000 0.00000 -0.00000 -0.00000 2.04693 R38 2.04313 0.00000 0.00000 0.00000 0.00000 2.04314 R39 2.04065 0.00000 0.00000 0.00001 0.00001 2.04065 R40 2.64778 0.00013 0.00000 0.00015 0.00015 2.64793 R41 2.64690 0.00012 0.00000 0.00015 0.00015 2.64704 R42 2.04175 -0.00000 0.00000 -0.00000 -0.00000 2.04175 R43 2.61880 -0.00016 0.00000 -0.00019 -0.00019 2.61861 R44 2.04954 -0.00001 0.00000 -0.00002 -0.00002 2.04952 R45 2.62082 -0.00015 0.00000 -0.00019 -0.00019 2.62063 R46 2.04767 -0.00001 0.00000 -0.00001 -0.00001 2.04767 R47 2.64560 0.00030 0.00000 0.00037 0.00037 2.64597 R48 2.04868 -0.00001 0.00000 -0.00001 -0.00001 2.04867 R49 2.64361 0.00031 0.00000 0.00038 0.00038 2.64399 R50 2.04887 -0.00001 0.00000 -0.00001 -0.00001 2.04885 R51 2.71823 -0.00088 0.00000 -0.00107 -0.00107 2.71716 A1 1.56069 0.00000 0.00000 0.00001 0.00001 1.56070 A2 1.87649 -0.00000 0.00000 -0.00000 -0.00000 1.87649 A3 2.09765 -0.00000 0.00000 -0.00000 -0.00000 2.09765 A4 1.91308 0.00000 0.00000 0.00000 0.00000 1.91308 A5 2.26408 0.00000 0.00000 0.00000 0.00000 2.26408 A6 1.95079 -0.00002 0.00000 -0.00003 -0.00003 1.95077 A7 1.79292 -0.00000 0.00000 -0.00000 -0.00000 1.79292 A8 1.79177 0.00000 0.00000 0.00000 0.00000 1.79177 A9 1.87135 -0.00000 0.00000 -0.00000 -0.00000 1.87135 A10 1.90148 -0.00000 0.00000 -0.00000 -0.00000 1.90148 A11 1.92970 0.00000 0.00000 0.00000 0.00000 1.92970 A12 1.92140 0.00000 0.00000 0.00000 0.00000 1.92141 A13 1.91078 -0.00000 0.00000 -0.00000 -0.00000 1.91077 A14 1.92832 0.00000 0.00000 0.00000 0.00000 1.92832 A15 1.94036 0.00000 0.00000 0.00000 0.00000 1.94037 A16 1.94835 -0.00000 0.00000 -0.00000 -0.00000 1.94835 A17 1.85796 0.00000 0.00000 0.00000 0.00000 1.85797 A18 1.92052 -0.00000 0.00000 -0.00000 -0.00000 1.92052 A19 1.91224 -0.00000 0.00000 -0.00000 -0.00000 1.91224 A20 1.88228 0.00000 0.00000 0.00000 0.00000 1.88228 A21 1.92775 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0.00001 2.10986 A59 2.25185 0.00001 0.00000 0.00002 0.00002 2.25186 A60 2.06681 -0.00000 0.00000 -0.00000 -0.00000 2.06681 A61 2.08225 -0.00000 0.00000 -0.00000 -0.00000 2.08225 A62 2.13412 0.00000 0.00000 0.00000 0.00000 2.13413 A63 2.11854 -0.00004 0.00000 -0.00004 -0.00004 2.11850 A64 2.08481 -0.00006 0.00000 -0.00007 -0.00007 2.08475 A65 2.07983 0.00009 0.00000 0.00011 0.00011 2.07994 A66 2.00136 0.00000 0.00000 0.00000 0.00000 2.00136 A67 2.12467 -0.00000 0.00000 -0.00000 -0.00000 2.12467 A68 2.15715 0.00000 0.00000 0.00000 0.00000 2.15715 A69 2.10631 0.00001 0.00000 0.00001 0.00001 2.10632 A70 2.09970 0.00001 0.00000 0.00002 0.00002 2.09972 A71 2.07710 -0.00002 0.00000 -0.00003 -0.00003 2.07707 A72 2.10536 0.00001 0.00000 0.00001 0.00001 2.10537 A73 2.07628 0.00001 0.00000 0.00001 0.00001 2.07629 A74 2.10155 -0.00002 0.00000 -0.00003 -0.00003 2.10152 A75 2.08716 -0.00009 0.00000 -0.00011 -0.00011 2.08704 A76 2.10296 0.00004 0.00000 0.00005 0.00005 2.10302 A77 2.09305 0.00005 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3.13971 -0.00000 0.00000 -0.00000 -0.00000 3.13970 D30 -0.92608 0.00001 0.00000 0.00001 0.00001 -0.92606 D31 1.22578 0.00001 0.00000 0.00001 0.00001 1.22579 D32 -3.00762 0.00001 0.00000 0.00001 0.00001 -3.00760 D33 -2.99218 0.00001 0.00000 0.00002 0.00002 -2.99217 D34 -0.84033 0.00001 0.00000 0.00001 0.00001 -0.84032 D35 1.20946 0.00001 0.00000 0.00002 0.00002 1.20948 D36 1.16796 0.00001 0.00000 0.00001 0.00001 1.16797 D37 -2.96337 0.00001 0.00000 0.00001 0.00001 -2.96336 D38 -0.91358 0.00001 0.00000 0.00001 0.00001 -0.91357 D39 1.29057 0.00000 0.00000 0.00000 0.00000 1.29057 D40 -0.78991 0.00001 0.00000 0.00001 0.00001 -0.78990 D41 -2.90096 0.00000 0.00000 0.00001 0.00001 -2.90095 D42 -2.94514 0.00000 0.00000 0.00000 0.00000 -2.94513 D43 1.25757 0.00000 0.00000 0.00000 0.00000 1.25758 D44 -0.85348 0.00000 0.00000 0.00000 0.00000 -0.85347 D45 -0.83257 0.00000 0.00000 0.00000 0.00000 -0.83256 D46 -2.91304 0.00000 0.00000 0.00000 0.00000 -2.91304 D47 1.25909 0.00000 0.00000 0.00000 0.00000 1.25910 D48 -3.04215 0.00001 0.00000 0.00001 0.00001 -3.04214 D49 0.10066 0.00001 0.00000 0.00001 0.00001 0.10068 D50 1.18311 0.00001 0.00000 0.00001 0.00001 1.18312 D51 -1.95726 0.00001 0.00000 0.00002 0.00002 -1.95725 D52 -0.93577 0.00001 0.00000 0.00001 0.00001 -0.93576 D53 2.20704 0.00001 0.00000 0.00001 0.00001 2.20706 D54 1.10768 -0.00001 0.00000 -0.00001 -0.00001 1.10767 D55 -0.99322 -0.00000 0.00000 -0.00001 -0.00001 -0.99323 D56 -3.08623 -0.00000 0.00000 -0.00000 -0.00000 -3.08624 D57 -1.06003 -0.00000 0.00000 -0.00000 -0.00000 -1.06003 D58 3.12226 -0.00000 0.00000 -0.00000 -0.00000 3.12225 D59 1.02925 -0.00000 0.00000 -0.00000 -0.00000 1.02924 D60 -3.12671 -0.00000 0.00000 -0.00001 -0.00001 -3.12671 D61 1.05558 -0.00000 0.00000 -0.00000 -0.00000 1.05558 D62 -1.03743 -0.00000 0.00000 -0.00000 -0.00000 -1.03744 D63 1.85869 0.00000 0.00000 0.00000 0.00000 1.85869 D64 -1.28529 0.00001 0.00000 0.00001 0.00001 -1.28528 D65 -2.26142 0.00000 0.00000 0.00000 0.00000 -2.26141 D66 0.87778 0.00001 0.00000 0.00001 0.00001 0.87780 D67 -0.17639 0.00000 0.00000 0.00000 0.00000 -0.17639 D68 2.96281 0.00001 0.00000 0.00001 0.00001 2.96282 D69 0.00783 0.00000 0.00000 0.00000 0.00000 0.00784 D70 3.14065 0.00000 0.00000 0.00000 0.00000 3.14065 D71 -3.13493 -0.00000 0.00000 -0.00000 -0.00000 -3.13493 D72 -0.00211 -0.00000 0.00000 -0.00000 -0.00000 -0.00211 D73 3.14028 -0.00000 0.00000 -0.00000 -0.00000 3.14028 D74 0.00770 -0.00000 0.00000 -0.00000 -0.00000 0.00770 D75 -0.00016 0.00000 0.00000 0.00000 0.00000 -0.00016 D76 -3.13273 0.00000 0.00000 0.00000 0.00000 -3.13273 D77 3.13576 0.00000 0.00000 0.00000 0.00000 3.13576 D78 -0.00401 0.00000 0.00000 0.00000 0.00000 -0.00401 D79 0.00282 0.00000 0.00000 0.00000 0.00000 0.00282 D80 -3.13695 0.00000 0.00000 0.00000 0.00000 -3.13695 D81 0.00154 -0.00000 0.00000 -0.00000 -0.00000 0.00154 D82 -3.13983 0.00000 0.00000 0.00000 0.00000 -3.13983 D83 3.13396 -0.00000 0.00000 -0.00000 -0.00000 3.13396 D84 -0.00741 -0.00000 0.00000 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0.00001 0.02057 D103 0.00789 0.00000 0.00000 0.00000 0.00000 0.00789 D104 -3.12082 -0.00000 0.00000 -0.00000 -0.00000 -3.12082 D105 3.13561 -0.00001 0.00000 -0.00001 -0.00001 3.13560 D106 -0.00350 -0.00000 0.00000 -0.00000 -0.00000 -0.00351 D107 -0.00619 -0.00000 0.00000 -0.00000 -0.00000 -0.00619 D108 3.13789 0.00000 0.00000 0.00000 0.00000 3.13789 D109 -0.00431 0.00000 0.00000 0.00000 0.00000 -0.00431 D110 -3.13951 0.00000 0.00000 0.00000 0.00000 -3.13950 D111 3.12456 0.00000 0.00000 0.00001 0.00001 3.12456 D112 -0.01064 0.00000 0.00000 0.00000 0.00000 -0.01063 D113 0.00095 0.00000 0.00000 0.00000 0.00000 0.00096 D114 -3.13912 0.00000 0.00000 0.00001 0.00001 -3.13911 D115 3.14003 -0.00000 0.00000 -0.00000 -0.00000 3.14003 D116 -0.00004 -0.00000 0.00000 -0.00000 -0.00000 -0.00004 D117 -0.00103 -0.00000 0.00000 -0.00000 -0.00000 -0.00104 D118 -3.13951 -0.00000 0.00000 -0.00001 -0.00001 -3.13951 D119 3.13420 0.00000 0.00000 0.00000 0.00000 3.13420 D120 -0.00428 -0.00000 0.00000 -0.00000 -0.00000 -0.00428 D121 0.00271 -0.00000 0.00000 -0.00000 -0.00000 0.00270 D122 3.14117 0.00000 0.00000 0.00000 0.00000 3.14118 D123 -3.14040 -0.00000 0.00000 -0.00000 -0.00000 -3.14040 D124 -0.00193 0.00000 0.00000 0.00000 0.00000 -0.00193 Item Value Threshold Converged? Maximum Force 0.041057 0.000002 NO RMS Force 0.002547 0.000001 NO Maximum Displacement 0.044458 0.000006 NO RMS Displacement 0.003140 0.000004 NO Predicted change in Energy=-1.970526D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.755633 -1.549228 2.613524 2 9 0 -3.556004 -0.925593 1.740110 3 9 0 -6.937947 -0.987134 -1.492908 4 8 0 -0.783479 0.308148 -1.220900 5 7 0 -2.203730 2.003416 0.787462 6 7 0 1.569141 -1.037574 0.239368 7 7 0 -1.992834 2.744214 -0.319955 8 7 0 -3.828939 3.466129 0.770144 9 7 0 8.687195 0.773539 -1.731372 10 6 0 -1.506514 -0.179383 -0.116847 11 6 0 -0.867068 -1.538344 0.288728 12 6 0 -1.387901 0.832636 1.048092 13 6 0 -2.976094 -0.397479 -0.489935 14 6 0 -0.779816 -2.487684 -0.908902 15 6 0 0.498348 -1.349878 0.898965 16 6 0 -3.934677 -0.765005 0.452344 17 6 0 -3.419775 -0.236732 -1.803180 18 6 0 2.668256 -0.931567 1.067946 19 6 0 -5.269897 -0.969303 0.151598 20 6 0 -4.751307 -0.432662 -2.158667 21 6 0 -3.307357 2.436632 1.415652 22 6 0 2.414252 -1.171226 2.390949 23 6 0 -5.651612 -0.795667 -1.170198 24 6 0 3.973013 -0.573866 0.480177 25 6 0 -2.991307 3.610088 -0.285659 26 6 0 5.156244 -0.654766 1.226401 27 6 0 4.033772 -0.144193 -0.851665 28 6 0 6.373129 -0.306469 0.662427 29 6 0 5.246404 0.204952 -1.426797 30 6 0 6.419618 0.125663 -0.668597 31 6 0 7.680015 0.485817 -1.259468 32 1 0 -1.519618 -1.972157 1.053754 33 1 0 -0.343388 1.142396 1.133019 34 1 0 -1.719004 0.404324 1.994070 35 1 0 -0.118819 -2.066604 -1.667099 36 1 0 -1.768589 -2.645484 -1.345565 37 1 0 -0.380889 -3.453151 -0.590693 38 1 0 -1.021758 1.244739 -1.336652 39 1 0 -2.693707 0.040696 -2.558274 40 1 0 -5.980492 -1.250338 0.918552 41 1 0 -5.092988 -0.308843 -3.179071 42 1 0 -3.677453 1.980720 2.323465 43 1 0 3.093111 -1.139860 3.230162 44 1 0 -3.111584 4.369182 -1.045055 45 1 0 5.132992 -1.003465 2.253114 46 1 0 3.117154 -0.086216 -1.426638 47 1 0 7.286961 -0.372069 1.241997 48 1 0 5.290910 0.539468 -2.457148 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.443195 0.000000 3 F 8.738988 4.679074 0.000000 4 O 4.530069 4.239881 6.295174 0.000000 5 N 4.971278 3.363819 6.046179 2.987400 0.000000 6 N 2.561290 5.341523 8.681812 3.078663 4.876738 7 N 5.881583 4.489416 6.304992 2.865076 1.348937 8 N 7.040608 4.505836 5.883782 4.817876 2.186581 9 N 9.337186 12.838775 15.725835 9.495832 11.245860 10 C 3.801146 2.864529 5.660960 1.406912 2.463431 11 C 2.835129 3.116464 6.350876 2.386525 3.818306 12 C 3.566314 2.875922 6.369556 2.405980 1.450596 13 C 4.988364 2.363959 4.129155 2.416564 2.827116 14 C 3.955476 4.143019 6.365162 2.813189 5.007510 15 C 1.745179 4.162368 7.819918 2.980932 4.307927 16 C 5.223477 1.351859 3.585105 3.725782 3.282169 17 C 6.218035 3.612201 3.610666 2.754270 3.634343 18 C 2.535437 6.260451 9.941840 4.323214 5.694649 19 C 6.534861 2.337244 2.342458 4.862467 4.317726 20 C 7.372036 4.107578 2.352034 4.143896 4.593942 21 C 5.816345 3.386983 5.776078 4.225140 1.341750 22 C 1.715646 6.010647 10.128270 5.045739 5.828831 23 C 7.479117 3.588641 1.339948 4.991963 4.853368 24 C 3.981712 7.641808 11.095625 5.127945 6.699922 25 C 7.004525 4.999503 6.178015 4.080685 2.086448 26 C 4.699952 8.731581 12.400587 6.495906 7.837589 27 C 4.972711 8.058075 11.022719 4.852510 6.797454 28 C 6.075154 10.006617 13.501611 7.425746 8.883338 29 C 6.290340 9.422835 12.242706 6.034280 7.977588 30 C 6.757093 10.316009 13.429160 7.226544 8.944730 31 C 8.190760 11.714848 14.693838 8.465446 10.206931 32 H 2.790792 2.390240 6.067458 3.303898 4.042783 33 H 3.262604 3.868597 7.410708 2.535860 2.078854 34 H 3.213086 2.282048 6.429038 3.349700 2.061057 35 H 4.399555 4.972446 6.906236 2.506056 5.190066 36 H 4.821604 3.959074 5.430847 3.116076 5.133363 37 H 3.896616 4.680015 7.063302 3.834920 5.915757 38 H 5.154538 4.538635 6.325106 0.973334 2.546469 39 H 6.416642 4.489251 4.494998 2.347141 3.909769 40 H 6.952528 2.580419 2.607899 5.832245 4.986786 41 H 8.324607 5.190477 2.589806 4.773571 5.424734 42 H 5.674233 2.966768 5.831267 4.871869 2.128775 43 H 2.451862 6.817396 11.088410 6.077551 6.625970 44 H 7.960411 5.999108 6.597859 4.684335 3.127166 45 H 4.425949 8.704474 12.638849 6.985250 8.063308 46 H 4.903070 7.433968 10.095597 3.925912 6.130301 47 H 6.776801 10.868504 14.498483 8.465256 9.794015 48 H 7.116397 9.901074 12.361440 6.203226 8.297003 6 7 8 9 10 6 N 0.000000 7 N 5.225172 0.000000 8 N 7.050130 2.254054 0.000000 9 N 7.604646 10.951652 13.044587 0.000000 10 C 3.212947 2.970720 4.412502 10.364673 0.000000 11 C 2.487634 4.469692 5.835169 10.035415 1.555686 12 C 3.591074 2.427267 3.601556 10.451626 1.547686 13 C 4.647662 3.296351 4.152422 11.787483 1.531805 14 C 2.989806 5.402872 6.896683 10.046708 2.546310 15 C 1.295839 4.945032 6.475796 8.859164 2.534048 16 C 5.514677 4.084338 4.244369 12.901449 2.561817 17 C 5.450011 3.622452 4.527758 12.149260 2.550995 18 C 1.380519 6.096178 7.851239 6.853554 4.404340 19 C 6.839941 4.975110 4.704468 14.190965 3.854749 20 C 6.787087 4.591577 4.962789 13.499291 3.842118 21 C 6.101965 2.198843 1.322344 12.511551 3.526347 22 C 2.315465 6.488611 7.944149 7.754061 4.758696 23 C 7.361023 5.161427 5.024935 14.435328 4.321018 24 C 2.460003 6.873223 8.790683 5.378658 5.526053 25 C 6.532542 1.322068 1.355386 12.104690 4.073475 26 C 3.740065 8.065581 9.895629 4.822457 6.813416 27 C 2.839523 6.704147 8.802665 4.823947 5.588914 28 C 4.877684 8.958854 10.877789 3.500228 7.919102 29 C 4.224008 7.751098 9.890586 3.500728 6.889527 30 C 5.069975 8.817466 10.874816 2.586724 7.951166 31 C 6.473795 9.977327 12.060581 1.148864 9.281184 32 H 3.328228 4.935095 5.915095 10.930453 2.141148 33 H 3.034575 2.719858 4.204817 9.481151 2.159195 34 H 3.996242 3.302239 3.914648 11.059124 2.200417 35 H 2.746403 5.335795 7.093398 9.252915 2.809018 36 H 4.029618 5.490993 6.787716 11.007360 2.767686 37 H 3.213507 6.409290 7.849673 10.069569 3.494155 38 H 3.795464 2.055501 4.153725 9.728391 1.936759 39 H 5.211653 3.579149 4.909248 11.434411 2.723679 40 H 7.583107 5.778561 5.186161 15.041915 4.715451 41 H 7.523346 5.206406 5.607543 13.898231 4.717709 42 H 6.401586 3.226226 2.154575 13.068417 3.915884 43 H 3.358243 7.318210 8.670733 7.718271 5.769014 44 H 7.265806 2.101878 2.150593 12.353577 4.911951 45 H 4.093577 8.452406 10.123866 5.627276 7.097806 46 H 2.465157 5.945423 8.105135 5.644236 4.806509 47 H 5.843084 9.912896 11.769352 3.480517 8.899931 48 H 4.858994 7.904519 10.107048 3.480846 7.224868 11 12 13 14 15 11 C 0.000000 12 C 2.543511 0.000000 13 C 2.521087 2.530032 0.000000 14 C 1.530744 3.901809 3.060740 0.000000 15 C 1.507405 2.888519 3.861069 2.489315 0.000000 16 C 3.167814 3.064871 1.393501 3.843665 4.493691 17 C 3.547758 3.660848 1.395459 3.582722 4.887982 18 C 3.670678 4.423258 5.879705 4.268329 2.216312 19 C 4.441566 4.372708 2.449506 4.857053 5.828897 20 C 4.722244 4.816304 2.436655 4.643034 6.144044 21 C 4.798479 2.528283 3.431207 6.003407 5.393330 22 C 3.914226 4.502788 6.160682 4.777462 2.434876 23 C 5.056865 5.074584 2.789212 5.163873 6.512341 24 C 4.938953 5.571371 7.018712 5.308637 3.584811 25 C 5.598988 3.473333 4.012799 6.516284 6.179182 26 C 6.159565 6.713419 8.315463 6.569317 4.720846 27 C 5.221340 5.827333 7.023761 5.354050 4.125239 28 C 7.353749 7.853654 9.420413 7.641426 5.971407 29 C 6.584577 7.108662 8.297597 6.620713 5.510962 30 C 7.535330 8.025222 9.411961 7.662844 6.300469 31 C 8.918900 9.363345 10.720310 8.974037 7.720424 32 H 1.095116 2.807889 2.642708 2.159883 2.117399 33 H 2.858922 1.092782 3.454900 4.187767 2.640971 34 H 2.721754 1.089933 2.897144 4.203931 3.032018 35 H 2.159675 4.169943 3.512224 1.090453 2.734826 36 H 2.170118 4.239320 2.691412 1.092358 3.443183 37 H 2.162461 4.697623 4.010283 1.092029 2.723214 38 H 3.226661 2.447630 2.689469 3.764637 3.747098 39 H 3.733014 3.916398 2.133018 3.574368 4.906670 40 H 5.160109 5.044546 3.426019 5.649570 6.479634 41 H 5.603187 5.735813 3.423529 5.338958 6.998369 42 H 4.941885 2.861245 3.750060 6.229858 5.528056 43 H 4.949125 5.360190 7.157199 5.826495 3.494479 44 H 6.458769 4.456400 4.800789 7.243776 7.036936 45 H 6.336058 6.880798 8.581888 6.867500 4.840831 46 H 4.574405 5.221503 6.172679 4.606677 3.723360 47 H 8.291991 8.760260 10.408195 8.612496 6.867244 48 H 7.055341 7.548455 8.549336 6.958048 6.148314 16 17 18 19 20 16 C 0.000000 17 C 2.373097 0.000000 18 C 6.633659 6.766851 0.000000 19 C 1.383835 2.789404 7.990956 0.000000 20 C 2.755851 1.392027 8.106161 2.427806 0.000000 21 C 3.401759 4.185737 6.868304 4.129139 4.805580 22 C 6.650722 7.245679 1.368317 8.006348 8.519960 23 C 2.362509 2.386246 8.616725 1.386723 1.385421 24 C 7.910048 7.744720 1.475064 9.257198 9.115766 25 C 4.536081 4.157461 7.381702 5.133614 4.790573 26 C 9.124481 9.105010 2.508349 10.486112 10.472229 27 C 8.098273 7.514606 2.483848 9.393913 8.886455 28 C 10.320138 10.098764 3.779058 11.673060 11.477263 29 C 9.421478 8.685586 3.763279 10.698729 10.044721 30 C 10.452809 9.911219 4.266853 11.769300 11.283688 31 C 11.806605 11.136563 5.704697 13.107582 12.497597 32 H 2.766120 3.845044 4.315242 3.985498 4.809730 33 H 4.122966 4.470729 3.657260 5.449124 5.722391 34 H 2.941675 4.209832 4.678714 4.229704 5.209667 35 H 4.554885 3.776673 4.066518 5.571834 4.936735 36 H 3.385354 2.955996 5.333679 4.160558 3.801885 37 H 4.576403 4.588061 4.290309 5.533795 5.539174 38 H 3.965435 2.857077 4.912698 5.016329 4.171202 39 H 3.354546 1.083654 6.545640 3.873017 2.148830 40 H 2.153661 3.872014 8.655909 1.082656 3.413028 41 H 3.838873 2.167468 8.869151 3.400127 1.083191 42 H 3.332606 4.691769 7.094065 3.994436 5.202604 43 H 7.566147 8.280571 2.213383 8.913279 9.543296 44 H 5.411059 4.678053 8.122146 5.881302 5.194856 45 H 9.247824 9.496905 2.735821 10.613087 10.839234 46 H 7.329368 6.549494 2.671905 8.579819 7.910030 47 H 11.256247 11.132188 4.655724 12.618254 12.509520 48 H 9.761058 8.769617 4.633416 10.982376 10.093575 21 22 23 24 25 21 C 0.000000 22 C 6.834080 0.000000 23 C 4.757090 8.825019 0.000000 24 C 7.933599 2.537247 9.767616 0.000000 25 C 2.090777 7.697095 5.222098 8.160498 0.000000 26 C 9.012497 3.023479 11.071282 1.401225 9.319759 27 C 8.105156 3.767252 9.712494 1.400755 7.985407 28 C 10.089785 4.405485 12.173422 2.421833 10.194653 29 C 9.285836 4.948751 10.946864 2.421701 8.986493 30 C 10.212674 5.204393 12.116725 2.791935 10.042578 31 C 11.475378 6.618127 13.393373 4.229794 11.161832 32 H 4.771205 4.231419 4.837712 5.696771 5.926327 33 H 3.246543 3.813110 6.102306 4.690743 3.887625 34 H 2.643427 4.441135 5.188253 5.970577 4.134349 35 H 6.320543 4.866817 5.698595 4.856146 6.510331 36 H 5.984984 5.799235 4.304700 6.371100 6.461473 37 H 6.875985 4.680831 5.931152 5.328556 7.536357 38 H 3.770908 5.615875 5.062264 5.617466 3.252474 39 H 4.680722 7.214901 3.372752 7.352212 4.241923 40 H 4.581103 8.523258 2.162813 9.986092 5.831731 41 H 5.642481 9.387624 2.141175 9.780220 5.305367 42 H 1.081181 6.859168 4.879683 8.273648 3.151693 43 H 7.553127 1.079867 9.795499 2.942277 8.481931 44 H 3.134989 8.546175 5.757001 8.772204 1.080450 45 H 9.152873 2.727396 11.316798 2.161808 9.681656 46 H 7.464430 4.030544 8.801155 2.146215 7.230339 47 H 10.961684 5.069717 13.168325 3.406368 11.128078 48 H 9.619148 5.891152 11.098541 3.406500 9.096109 26 27 28 29 30 26 C 0.000000 27 C 2.416400 0.000000 28 C 1.385708 2.791308 0.000000 29 C 2.790467 1.386779 2.428151 0.000000 30 C 2.407530 2.408028 1.400187 1.399137 0.000000 31 C 3.721545 3.722675 2.455473 2.455472 1.437860 32 H 6.806795 6.149163 8.076082 7.528080 8.390400 33 H 5.786576 4.975320 6.887108 6.219103 7.072327 34 H 6.998573 6.441546 8.231714 7.762667 8.567650 35 H 6.179962 4.648076 7.118297 5.831238 6.968085 36 H 7.650574 6.337806 8.705779 7.572431 8.670886 37 H 6.464722 5.523273 7.555705 6.763669 7.685107 38 H 6.953062 5.265237 7.815811 6.354458 7.554648 39 H 8.742377 6.943030 9.628133 8.022007 9.307566 40 H 11.156898 10.229501 12.392273 11.561217 12.576770 41 H 11.161300 9.420280 12.092516 10.499404 11.791157 42 H 9.283509 8.605795 10.440521 9.841395 10.693200 43 H 2.916658 4.305521 4.248097 5.304005 5.278970 44 H 9.937633 8.453642 10.711535 9.345722 10.439971 45 H 1.084560 3.403864 2.134017 3.874904 3.386257 46 H 3.394076 1.083579 3.874800 2.149067 3.394965 47 H 2.149445 3.875383 1.084110 3.408708 2.156477 48 H 3.874644 2.150666 3.408600 1.084207 2.155024 31 32 33 34 35 31 C 0.000000 32 H 9.799279 0.000000 33 H 8.398219 3.330201 0.000000 34 H 9.946543 2.563515 1.782829 0.000000 35 H 8.216011 3.061731 4.264830 4.697898 0.000000 36 H 9.954324 2.504414 4.745799 4.522936 1.777702 37 H 8.996716 2.488826 4.908324 4.832356 1.774780 38 H 8.735146 4.038604 2.563188 3.505162 3.448114 39 H 10.464184 4.298465 4.512581 4.669701 3.444554 40 H 13.941573 4.520918 6.127652 4.696267 6.458412 41 H 12.940864 5.783805 6.577151 6.217215 5.488000 42 H 12.002676 4.679066 3.638124 2.535557 6.705917 43 H 6.621125 5.167856 4.627767 5.202776 5.929462 44 H 11.471055 6.866726 4.776930 5.186102 7.124811 45 H 4.587322 6.828912 5.987492 6.999916 6.639266 46 H 4.601616 5.586480 4.476235 5.943929 3.801484 47 H 2.673535 8.952739 7.779955 9.070601 8.135101 48 H 2.673039 8.063373 6.708065 8.304848 6.056481 36 37 38 39 40 36 H 0.000000 37 H 1.774223 0.000000 38 H 3.961272 4.799723 0.000000 39 H 3.089024 4.628981 2.395307 0.000000 40 H 4.981243 6.203689 5.991694 4.955607 0.000000 41 H 4.457944 6.228182 4.731072 2.502822 4.297044 42 H 6.205426 6.991896 4.581577 5.344420 4.209217 43 H 6.843997 5.658526 6.593500 8.269641 9.364081 44 H 7.148390 8.297712 3.770218 4.604372 6.607979 45 H 7.954780 6.670164 7.471397 9.246455 11.196049 46 H 5.516059 4.926597 4.348578 5.921386 9.466903 47 H 9.688492 8.464499 8.848633 10.687664 13.300424 48 H 7.824069 7.182894 6.450015 8.000819 11.901397 41 42 43 44 45 41 H 0.000000 42 H 6.125663 0.000000 43 H 10.429817 7.510037 0.000000 44 H 5.510345 4.167959 9.334091 0.000000 45 H 11.600077 9.302379 2.265908 10.378645 0.000000 46 H 8.398036 8.031325 4.774571 7.667682 4.294825 47 H 13.145835 11.266036 4.704326 11.655034 2.461829 48 H 10.443474 10.264649 6.324236 9.341447 4.959047 46 47 48 46 H 0.000000 47 H 4.958893 0.000000 48 H 2.485689 4.301022 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2893649 0.0617573 0.0598717 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3108.1385487070 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : TetraHydroFuran, Eps= 7.425700 Eps(inf)= 1.974025 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-44069.chk" B after Tr= -0.000429 -0.000139 0.000226 Rot= 1.000000 0.000004 0.000012 0.000010 Ang= 0.00 deg. ExpMin= 1.17D-01 ExpMax= 2.19D+04 ExpMxC= 3.30D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 1009 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 1009 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= 41314563. Iteration 1 A*A^-1 deviation from unit magnitude is 4.44D-15 for 1666. Iteration 1 A*A^-1 deviation from orthogonality is 2.79D-15 for 1362 250. Iteration 1 A^-1*A deviation from unit magnitude is 4.66D-15 for 1472. Iteration 1 A^-1*A deviation from orthogonality is 2.11D-15 for 2991 210. Error on total polarization charges = 0.00945 SCF Done: E(RM062X) = -1794.87981397 A.U. after 10 cycles NFock= 10 Conv=0.79D-08 -V/T= 2.0070 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000021254 -0.000004997 -0.000004859 2 9 0.000000100 -0.000003914 -0.000000864 3 9 -0.000002131 0.000001947 0.000000077 4 8 0.000000210 0.000003779 -0.000000565 5 7 0.000040105 0.000038535 0.000043804 6 7 -0.000003068 0.000002890 0.000005098 7 7 -0.000009885 -0.000006451 -0.000001752 8 7 -0.000002928 -0.000001962 0.000002325 9 7 0.020419484 0.005836361 -0.009569096 10 6 0.000007719 -0.000002155 -0.000004822 11 6 0.000004341 0.000006939 -0.000002491 12 6 -0.000009685 -0.000022693 -0.000014381 13 6 -0.000005907 0.000021978 0.000012704 14 6 0.000010073 0.000004699 -0.000003686 15 6 -0.000013789 -0.000028928 0.000024127 16 6 -0.000000761 0.000006477 0.000001622 17 6 0.000001736 -0.000010685 -0.000001662 18 6 -0.000000671 -0.000030276 0.000020466 19 6 0.000000119 -0.000003146 -0.000000585 20 6 -0.000001826 0.000006163 0.000001543 21 6 -0.000023028 -0.000028434 -0.000022080 22 6 0.000001971 0.000024482 -0.000014119 23 6 0.000002148 -0.000002897 -0.000000195 24 6 0.000055415 0.000015302 -0.000031386 25 6 -0.000001247 -0.000000344 0.000004484 26 6 -0.000093692 -0.000021718 -0.000001261 27 6 -0.000059041 -0.000023486 0.000066063 28 6 0.000007019 0.000079201 -0.000239146 29 6 0.000211042 -0.000008927 0.000139927 30 6 -0.000510724 -0.000144857 0.000234002 31 6 -0.019981973 -0.005704492 0.009362759 32 1 -0.000016937 -0.000002315 -0.000016638 33 1 -0.000000978 0.000001389 0.000000458 34 1 0.000006967 -0.000005229 0.000001347 35 1 -0.000004647 0.000004470 -0.000004356 36 1 -0.000001690 -0.000004657 0.000000675 37 1 0.000005295 0.000002393 -0.000004390 38 1 -0.000007358 -0.000002056 -0.000003352 39 1 0.000000508 -0.000000037 0.000000573 40 1 -0.000000333 0.000001116 0.000000289 41 1 -0.000000225 0.000000531 0.000000197 42 1 0.000011353 0.000009367 0.000013626 43 1 0.000000875 -0.000005455 -0.000005198 44 1 -0.000000375 0.000001184 0.000005858 45 1 -0.000010762 -0.000003779 0.000004638 46 1 -0.000008105 0.000000951 0.000005648 47 1 0.000006267 -0.000003874 0.000000128 48 1 0.000000270 0.000007609 -0.000005554 ------------------------------------------------------------------- Cartesian Forces: Max 0.020419484 RMS 0.002716423 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.023292875 RMS 0.001445042 Search for a local minimum. Step number 118 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 63 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 -1 0 0 0 -1 0 0 -1 0 -1 ITU= -1 0 0 -1 0 -1 0 0 -1 -1 0 -1 0 0 -1 -1 0 0 -1 0 ITU= -1 -1 0 0 -1 0 0 -1 -1 -1 0 -1 0 0 -1 -1 0 -1 -1 0 Use linear search instead of GDIIS. Skip linear search -- no minimum in search direction. Steepest descent instead of Quadratic search. Steepest descent step scaled to max of 0.05000. Iteration 1 RMS(Cart)= 0.00313588 RMS(Int)= 0.00000013 Iteration 2 RMS(Cart)= 0.00000033 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29791 -0.00001 0.00000 -0.00003 -0.00003 3.29789 R2 3.24210 0.00002 0.00000 0.00005 0.00005 3.24215 R3 2.55464 -0.00000 0.00000 -0.00000 -0.00000 2.55464 R4 2.53213 0.00000 0.00000 0.00000 0.00000 2.53214 R5 2.65868 0.00000 0.00000 0.00000 0.00000 2.65868 R6 1.83933 -0.00000 0.00000 -0.00000 -0.00000 1.83933 R7 2.54912 -0.00000 0.00000 -0.00000 -0.00000 2.54912 R8 2.74123 0.00000 0.00000 0.00001 0.00001 2.74124 R9 2.53554 -0.00000 0.00000 -0.00000 -0.00000 2.53554 R10 2.44878 0.00001 0.00000 0.00003 0.00003 2.44881 R11 2.60880 0.00001 0.00000 0.00002 0.00002 2.60883 R12 2.49835 0.00000 0.00000 0.00000 0.00000 2.49835 R13 2.49887 0.00000 0.00000 0.00000 0.00000 2.49887 R14 2.56131 -0.00000 0.00000 -0.00000 -0.00000 2.56131 R15 2.17104 0.02329 0.00000 0.05000 0.05000 2.22104 R16 2.93982 0.00000 0.00000 0.00000 0.00000 2.93982 R17 2.92470 -0.00000 0.00000 -0.00000 -0.00000 2.92470 R18 2.89469 0.00000 0.00000 0.00000 0.00000 2.89469 R19 2.89269 -0.00000 0.00000 -0.00000 -0.00000 2.89269 R20 2.84858 0.00000 0.00000 0.00000 0.00000 2.84859 R21 2.06947 0.00000 0.00000 0.00000 0.00000 2.06947 R22 2.06506 -0.00000 0.00000 -0.00000 -0.00000 2.06506 R23 2.05968 -0.00000 0.00000 -0.00000 -0.00000 2.05967 R24 2.63334 0.00000 0.00000 0.00000 0.00000 2.63334 R25 2.63704 -0.00000 0.00000 -0.00000 -0.00000 2.63704 R26 2.06066 -0.00000 0.00000 -0.00000 -0.00000 2.06066 R27 2.06426 0.00000 0.00000 0.00000 0.00000 2.06426 R28 2.06364 0.00000 0.00000 0.00000 0.00000 2.06364 R29 2.61507 0.00000 0.00000 0.00000 0.00000 2.61507 R30 2.63055 0.00000 0.00000 0.00000 0.00000 2.63055 R31 2.04781 0.00000 0.00000 0.00000 0.00000 2.04781 R32 2.58574 -0.00001 0.00000 -0.00002 -0.00002 2.58573 R33 2.78747 0.00004 0.00000 0.00010 0.00010 2.78756 R34 2.62053 -0.00000 0.00000 -0.00000 -0.00000 2.62053 R35 2.04592 0.00000 0.00000 0.00000 0.00000 2.04592 R36 2.61807 -0.00000 0.00000 -0.00000 -0.00000 2.61807 R37 2.04693 0.00000 0.00000 0.00000 0.00000 2.04693 R38 2.04314 -0.00000 0.00000 -0.00000 -0.00000 2.04313 R39 2.04065 -0.00000 0.00000 -0.00001 -0.00001 2.04065 R40 2.64793 -0.00007 0.00000 -0.00015 -0.00015 2.64778 R41 2.64704 -0.00007 0.00000 -0.00015 -0.00015 2.64690 R42 2.04175 0.00000 0.00000 0.00000 0.00000 2.04175 R43 2.61861 0.00009 0.00000 0.00019 0.00019 2.61880 R44 2.04952 0.00001 0.00000 0.00002 0.00002 2.04954 R45 2.62063 0.00009 0.00000 0.00019 0.00019 2.62082 R46 2.04767 0.00000 0.00000 0.00001 0.00001 2.04767 R47 2.64597 -0.00017 0.00000 -0.00037 -0.00037 2.64560 R48 2.04867 0.00001 0.00000 0.00001 0.00001 2.04868 R49 2.64399 -0.00018 0.00000 -0.00038 -0.00038 2.64361 R50 2.04885 0.00001 0.00000 0.00001 0.00001 2.04887 R51 2.71716 0.00050 0.00000 0.00107 0.00107 2.71823 A1 1.56070 -0.00000 0.00000 -0.00001 -0.00001 1.56069 A2 1.87649 -0.00000 0.00000 -0.00000 -0.00000 1.87649 A3 2.09765 0.00000 0.00000 0.00000 0.00000 2.09765 A4 1.91308 -0.00000 0.00000 -0.00000 -0.00000 1.91308 A5 2.26408 -0.00000 0.00000 -0.00000 -0.00000 2.26408 A6 1.95077 0.00001 0.00000 0.00003 0.00003 1.95079 A7 1.79292 0.00000 0.00000 0.00000 0.00000 1.79292 A8 1.79177 -0.00000 0.00000 -0.00000 -0.00000 1.79177 A9 1.87135 0.00000 0.00000 0.00000 0.00000 1.87136 A10 1.90148 0.00000 0.00000 0.00000 0.00000 1.90148 A11 1.92970 -0.00000 0.00000 -0.00000 -0.00000 1.92970 A12 1.92141 -0.00000 0.00000 -0.00000 -0.00000 1.92140 A13 1.91077 -0.00000 0.00000 -0.00000 -0.00000 1.91077 A14 1.92832 0.00000 0.00000 0.00001 0.00001 1.92832 A15 1.94037 -0.00000 0.00000 -0.00000 -0.00000 1.94036 A16 1.94835 0.00000 0.00000 0.00000 0.00000 1.94835 A17 1.85797 -0.00000 0.00000 -0.00000 -0.00000 1.85796 A18 1.92052 0.00000 0.00000 0.00000 0.00000 1.92052 A19 1.91224 -0.00000 0.00000 -0.00000 -0.00000 1.91224 A20 1.88228 -0.00000 0.00000 -0.00000 -0.00000 1.88228 A21 1.92775 0.00000 0.00000 0.00000 0.00000 1.92775 A22 1.89943 0.00000 0.00000 0.00000 0.00000 1.89943 A23 1.87786 0.00000 0.00000 0.00000 0.00000 1.87786 A24 1.89347 -0.00000 0.00000 -0.00000 -0.00000 1.89346 A25 1.95308 0.00000 0.00000 0.00000 0.00000 1.95308 A26 1.91166 -0.00000 0.00000 -0.00000 -0.00000 1.91166 A27 2.13271 0.00000 0.00000 0.00000 0.00000 2.13272 A28 2.11512 -0.00000 0.00000 -0.00000 -0.00000 2.11512 A29 2.03535 -0.00000 0.00000 -0.00000 -0.00000 2.03535 A30 1.91672 -0.00000 0.00000 -0.00000 -0.00000 1.91672 A31 1.92917 0.00000 0.00000 0.00000 0.00000 1.92917 A32 1.91893 -0.00000 0.00000 -0.00000 -0.00000 1.91893 A33 1.90342 -0.00000 0.00000 -0.00000 -0.00000 1.90342 A34 1.89924 0.00000 0.00000 0.00000 0.00000 1.89924 A35 1.89593 -0.00000 0.00000 -0.00000 -0.00000 1.89593 A36 1.98864 -0.00000 0.00000 -0.00001 -0.00001 1.98863 A37 2.11412 0.00000 0.00000 0.00000 0.00000 2.11412 A38 2.18043 0.00000 0.00000 0.00001 0.00001 2.18044 A39 2.07462 0.00000 0.00000 0.00000 0.00000 2.07462 A40 2.04852 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2.10985 A59 2.25186 -0.00001 0.00000 -0.00002 -0.00002 2.25185 A60 2.06681 0.00000 0.00000 0.00000 0.00000 2.06681 A61 2.08225 0.00000 0.00000 0.00000 0.00000 2.08225 A62 2.13413 -0.00000 0.00000 -0.00000 -0.00000 2.13413 A63 2.11850 0.00002 0.00000 0.00004 0.00004 2.11854 A64 2.08475 0.00003 0.00000 0.00007 0.00007 2.08481 A65 2.07994 -0.00005 0.00000 -0.00011 -0.00011 2.07984 A66 2.00136 -0.00000 0.00000 -0.00000 -0.00000 2.00136 A67 2.12467 0.00000 0.00000 0.00000 0.00000 2.12467 A68 2.15715 0.00000 0.00000 0.00000 0.00000 2.15715 A69 2.10632 -0.00001 0.00000 -0.00001 -0.00001 2.10631 A70 2.09972 -0.00001 0.00000 -0.00002 -0.00002 2.09970 A71 2.07707 0.00001 0.00000 0.00003 0.00003 2.07711 A72 2.10537 -0.00001 0.00000 -0.00001 -0.00001 2.10536 A73 2.07629 -0.00001 0.00000 -0.00001 -0.00001 2.07628 A74 2.10152 0.00001 0.00000 0.00003 0.00003 2.10155 A75 2.08704 0.00005 0.00000 0.00011 0.00011 2.08716 A76 2.10302 -0.00003 0.00000 -0.00005 -0.00005 2.10296 A77 2.09311 -0.00003 0.00000 -0.00006 -0.00006 2.09305 A78 2.08773 0.00005 0.00000 0.00011 0.00011 2.08785 A79 2.10331 -0.00003 0.00000 -0.00005 -0.00005 2.10325 A80 2.09215 -0.00003 0.00000 -0.00006 -0.00006 2.09209 A81 2.09993 -0.00004 0.00000 -0.00009 -0.00009 2.09984 A82 2.09099 0.00002 0.00000 0.00005 0.00005 2.09103 A83 2.09226 0.00002 0.00000 0.00004 0.00004 2.09230 A84 3.14138 0.00000 0.00000 0.00000 0.00000 3.14139 A85 3.14158 -0.00000 0.00000 -0.00000 -0.00000 3.14158 D1 0.00640 -0.00000 0.00000 -0.00000 -0.00000 0.00640 D2 -3.13733 0.00001 0.00000 0.00001 0.00001 -3.13732 D3 -0.00629 0.00000 0.00000 0.00000 0.00000 -0.00629 D4 3.12709 -0.00000 0.00000 -0.00000 -0.00000 3.12708 D5 -2.89395 -0.00001 0.00000 -0.00001 -0.00001 -2.89396 D6 -0.81497 -0.00001 0.00000 -0.00001 -0.00001 -0.81498 D7 1.30733 -0.00000 0.00000 -0.00001 -0.00001 1.30732 D8 3.03009 -0.00001 0.00000 -0.00002 -0.00002 3.03007 D9 0.01412 0.00000 0.00000 0.00001 0.00001 0.01412 D10 -1.02194 0.00001 0.00000 0.00002 0.00002 -1.02191 D11 1.05492 0.00001 0.00000 0.00002 0.00002 1.05494 D12 3.12485 0.00001 0.00000 0.00002 0.00002 3.12487 D13 1.96560 -0.00000 0.00000 -0.00001 -0.00001 1.96559 D14 -2.24073 -0.00001 0.00000 -0.00001 -0.00001 -2.24074 D15 -0.17080 -0.00001 0.00000 -0.00001 -0.00001 -0.17081 D16 -0.01994 -0.00000 0.00000 -0.00001 -0.00001 -0.01995 D17 3.12778 0.00001 0.00000 0.00001 0.00001 3.12780 D18 -3.02026 0.00001 0.00000 0.00002 0.00002 -3.02024 D19 0.12747 0.00002 0.00000 0.00004 0.00004 0.12751 D20 -0.00455 0.00000 0.00000 0.00000 0.00000 -0.00454 D21 3.13928 -0.00001 0.00000 -0.00001 -0.00001 3.13927 D22 -0.00052 -0.00000 0.00000 -0.00000 -0.00000 -0.00052 D23 -3.13563 0.00001 0.00000 0.00002 0.00002 -3.13561 D24 -0.00414 -0.00000 0.00000 -0.00000 -0.00000 -0.00414 D25 3.13215 -0.00000 0.00000 -0.00000 -0.00000 3.13214 D26 0.01606 0.00000 0.00000 0.00000 0.00000 0.01607 D27 -3.13201 -0.00001 0.00000 -0.00002 -0.00002 -3.13203 D28 -0.00731 -0.00000 0.00000 -0.00000 -0.00000 -0.00731 D29 3.13970 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1.25911 D48 -3.04214 0.00001 0.00000 0.00002 0.00002 -3.04213 D49 0.10068 0.00001 0.00000 0.00002 0.00002 0.10070 D50 1.18312 0.00001 0.00000 0.00001 0.00001 1.18313 D51 -1.95725 0.00001 0.00000 0.00002 0.00002 -1.95723 D52 -0.93576 0.00001 0.00000 0.00002 0.00002 -0.93574 D53 2.20706 0.00001 0.00000 0.00003 0.00003 2.20708 D54 1.10767 -0.00000 0.00000 -0.00001 -0.00001 1.10767 D55 -0.99323 -0.00000 0.00000 -0.00001 -0.00001 -0.99324 D56 -3.08624 -0.00000 0.00000 -0.00001 -0.00001 -3.08625 D57 -1.06003 -0.00000 0.00000 -0.00001 -0.00001 -1.06004 D58 3.12225 -0.00000 0.00000 -0.00001 -0.00001 3.12224 D59 1.02924 -0.00000 0.00000 -0.00001 -0.00001 1.02923 D60 -3.12671 -0.00000 0.00000 -0.00001 -0.00001 -3.12672 D61 1.05558 -0.00000 0.00000 -0.00001 -0.00001 1.05556 D62 -1.03744 -0.00000 0.00000 -0.00001 -0.00001 -1.03744 D63 1.85869 0.00000 0.00000 0.00000 0.00000 1.85870 D64 -1.28528 0.00001 0.00000 0.00002 0.00002 -1.28526 D65 -2.26141 0.00000 0.00000 0.00000 0.00000 -2.26141 D66 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0.00001 0.02058 D103 0.00789 -0.00000 0.00000 -0.00000 -0.00000 0.00789 D104 -3.12082 -0.00000 0.00000 -0.00000 -0.00000 -3.12082 D105 3.13560 -0.00001 0.00000 -0.00002 -0.00002 3.13558 D106 -0.00351 -0.00000 0.00000 -0.00001 -0.00001 -0.00351 D107 -0.00619 -0.00000 0.00000 -0.00000 -0.00000 -0.00620 D108 3.13789 0.00000 0.00000 0.00001 0.00001 3.13790 D109 -0.00431 0.00000 0.00000 0.00000 0.00000 -0.00430 D110 -3.13950 0.00000 0.00000 0.00000 0.00000 -3.13950 D111 3.12456 0.00000 0.00000 0.00001 0.00001 3.12457 D112 -0.01063 0.00000 0.00000 0.00000 0.00000 -0.01063 D113 0.00096 0.00000 0.00000 0.00001 0.00001 0.00096 D114 -3.13911 0.00000 0.00000 0.00001 0.00001 -3.13910 D115 3.14003 -0.00000 0.00000 -0.00000 -0.00000 3.14002 D116 -0.00004 -0.00000 0.00000 -0.00000 -0.00000 -0.00005 D117 -0.00104 -0.00000 0.00000 -0.00000 -0.00000 -0.00104 D118 -3.13951 -0.00000 0.00000 -0.00001 -0.00001 -3.13952 D119 3.13420 -0.00000 0.00000 -0.00000 -0.00000 3.13420 D120 -0.00428 -0.00000 0.00000 -0.00000 -0.00000 -0.00428 D121 0.00270 -0.00000 0.00000 -0.00000 -0.00000 0.00270 D122 3.14118 0.00000 0.00000 0.00000 0.00000 3.14118 D123 -3.14040 -0.00000 0.00000 -0.00000 -0.00000 -3.14041 D124 -0.00193 -0.00000 0.00000 -0.00000 -0.00000 -0.00193 Item Value Threshold Converged? Maximum Force 0.023293 0.000002 NO RMS Force 0.001445 0.000001 NO Maximum Displacement 0.044350 0.000006 NO RMS Displacement 0.003136 0.000004 NO Predicted change in Energy=-7.329875D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.754823 -1.549457 2.613804 2 9 0 -3.556699 -0.925499 1.740154 3 9 0 -6.938473 -0.986934 -1.493045 4 8 0 -0.783939 0.307970 -1.220757 5 7 0 -2.204168 2.003367 0.787524 6 7 0 1.568541 -1.037844 0.239717 7 7 0 -1.993205 2.744123 -0.319908 8 7 0 -3.829306 3.466163 0.770114 9 7 0 8.710664 0.779916 -1.741563 10 6 0 -1.507054 -0.179494 -0.116725 11 6 0 -0.867717 -1.538490 0.288907 12 6 0 -1.388423 0.832536 1.048201 13 6 0 -2.976632 -0.397502 -0.489879 14 6 0 -0.780442 -2.487845 -0.908710 15 6 0 0.497670 -1.350101 0.899239 16 6 0 -3.935291 -0.764930 0.452362 17 6 0 -3.420232 -0.236777 -1.803154 18 6 0 2.667628 -0.931881 1.068359 19 6 0 -5.270509 -0.969151 0.151552 20 6 0 -4.751759 -0.432633 -2.158705 21 6 0 -3.307795 2.436655 1.415665 22 6 0 2.413497 -1.171528 2.391331 23 6 0 -5.652141 -0.795541 -1.170272 24 6 0 3.972487 -0.574206 0.480674 25 6 0 -2.991636 3.610049 -0.285667 26 6 0 5.155623 -0.655149 1.226892 27 6 0 4.033447 -0.144500 -0.851067 28 6 0 6.372613 -0.306831 0.662911 29 6 0 5.246272 0.204633 -1.426040 30 6 0 6.419284 0.125301 -0.667901 31 6 0 7.680240 0.485580 -1.258886 32 1 0 -1.520346 -1.972256 1.053891 33 1 0 -0.343893 1.142229 1.133159 34 1 0 -1.719585 0.404262 1.994175 35 1 0 -0.119374 -2.066809 -1.666868 36 1 0 -1.769196 -2.645597 -1.345435 37 1 0 -0.381589 -3.453331 -0.590465 38 1 0 -1.022161 1.244571 -1.336541 39 1 0 -2.694104 0.040569 -2.558219 40 1 0 -5.981164 -1.250108 0.918477 41 1 0 -5.093376 -0.308834 -3.179134 42 1 0 -3.677934 1.980796 2.323487 43 1 0 3.092294 -1.140189 3.230592 44 1 0 -3.111851 4.369127 -1.045089 45 1 0 5.132310 -1.003880 2.253601 46 1 0 3.116900 -0.086446 -1.426151 47 1 0 7.286407 -0.372485 1.242547 48 1 0 5.290892 0.539197 -2.456377 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.443176 0.000000 3 F 8.738961 4.679075 0.000000 4 O 4.530087 4.239887 6.295173 0.000000 5 N 4.971266 3.363793 6.046201 2.987409 0.000000 6 N 2.561284 5.341538 8.681840 3.078696 4.876720 7 N 5.881594 4.489376 6.304975 2.865081 1.348937 8 N 7.040588 4.505773 5.883781 4.817884 2.186584 9 N 9.364327 12.865419 15.750524 9.520581 11.270611 10 C 3.801141 2.864537 5.660966 1.406913 2.463436 11 C 2.835120 3.116489 6.350878 2.386529 3.818308 12 C 3.566301 2.875918 6.369573 2.405981 1.450599 13 C 4.988346 2.363960 4.129160 2.416563 2.827124 14 C 3.955467 4.143067 6.365181 2.813178 5.007513 15 C 1.745166 4.162372 7.819920 2.980958 4.307919 16 C 5.223454 1.351859 3.585108 3.725783 3.282162 17 C 6.218016 3.612200 3.610668 2.754265 3.634374 18 C 2.535473 6.260479 9.941881 4.323263 5.694642 19 C 6.534834 2.337243 2.342460 4.862466 4.317728 20 C 7.372014 4.107577 2.352036 4.143891 4.593973 21 C 5.816312 3.386934 5.776104 4.225147 1.341750 22 C 1.715670 6.010641 10.128267 5.045760 5.828807 23 C 7.479091 3.588641 1.339950 4.991961 4.853387 24 C 3.981799 7.641880 11.095718 5.128030 6.699933 25 C 7.004526 4.999445 6.177989 4.080692 2.086450 26 C 4.700038 8.731614 12.400617 6.495921 7.837555 27 C 4.972788 8.058208 11.022925 4.852691 6.797511 28 C 6.075333 10.006720 13.501692 7.425794 8.883339 29 C 6.290492 9.423072 12.243053 6.034589 7.977742 30 C 6.757257 10.316160 13.429356 7.226717 8.944793 31 C 8.191490 11.715554 14.694554 8.466129 10.207497 32 H 2.790785 2.390270 6.067441 3.303900 4.042790 33 H 3.262615 3.868600 7.410720 2.535853 2.078857 34 H 3.213044 2.282056 6.429068 3.349701 2.061059 35 H 4.399549 4.972484 6.906262 2.506040 5.190062 36 H 4.821594 3.959137 5.430872 3.116061 5.133379 37 H 3.896602 4.680069 7.063320 3.834911 5.915759 38 H 5.154560 4.538627 6.325097 0.973332 2.546481 39 H 6.416626 4.489250 4.495001 2.347133 3.909810 40 H 6.952501 2.580418 2.607899 5.832245 4.986778 41 H 8.324584 5.190476 2.589807 4.773566 5.424774 42 H 5.674178 2.966736 5.831334 4.871881 2.128774 43 H 2.451876 6.817375 11.088396 6.077570 6.625936 44 H 7.960421 5.999045 6.597810 4.684339 3.127168 45 H 4.426036 8.704519 12.638886 6.985279 8.063301 46 H 4.903166 7.434139 10.095834 3.926104 6.130370 47 H 6.776961 10.868597 14.498560 8.465305 9.794016 48 H 7.116540 9.901317 12.361815 6.203531 8.297145 6 7 8 9 10 6 N 0.000000 7 N 5.225179 0.000000 8 N 7.050118 2.254054 0.000000 9 N 7.631490 10.975063 13.068102 0.000000 10 C 3.212958 2.970717 4.412500 10.390492 0.000000 11 C 2.487654 4.469693 5.835163 10.061968 1.555686 12 C 3.591045 2.427272 3.601560 10.477457 1.547686 13 C 4.647682 3.296335 4.152414 11.812955 1.531806 14 C 2.989835 5.402866 6.896682 10.072388 2.546308 15 C 1.295854 4.945043 6.475786 8.886173 2.534053 16 C 5.514695 4.084306 4.244331 12.927491 2.561822 17 C 5.450036 3.622456 4.527783 12.173582 2.550995 18 C 1.380531 6.096200 7.851235 6.880712 4.404370 19 C 6.839963 4.975078 4.704434 14.216762 3.854753 20 C 6.787113 4.591577 4.962813 13.523355 3.842119 21 C 6.101938 2.198840 1.322346 12.536196 3.526347 22 C 2.315440 6.488618 7.944125 7.780955 4.758697 23 C 7.361048 5.161409 5.024932 14.460242 4.321021 24 C 2.460076 6.873261 8.790696 5.405766 5.526124 25 C 6.532546 1.322069 1.355385 12.127370 4.073471 26 C 3.740070 8.065568 9.895596 4.848655 6.813429 27 C 2.839654 6.704238 8.802727 4.850143 5.589064 28 C 4.877763 8.958859 10.877781 3.525478 7.919166 29 C 4.224239 7.751294 9.890743 3.525978 6.889795 30 C 5.070146 8.817556 10.874873 2.613751 7.951322 31 C 6.474527 9.977887 12.061110 1.175323 9.281876 32 H 3.328248 4.935094 5.915085 10.957308 2.141148 33 H 3.034528 2.719872 4.204829 9.506855 2.159191 34 H 3.996194 3.302242 3.914651 11.085439 2.200418 35 H 2.746433 5.335785 7.093395 9.277877 2.809013 36 H 4.029649 5.490989 6.787725 11.032612 2.767690 37 H 3.213532 6.409285 7.849670 10.095270 3.494153 38 H 3.795491 2.055511 4.153737 9.752325 1.936758 39 H 5.211676 3.579175 4.909295 11.457848 2.723675 40 H 7.583128 5.778521 5.186108 15.068067 4.715456 41 H 7.523373 5.206417 5.607587 13.921333 4.717709 42 H 6.401546 3.226224 2.154576 13.093666 3.915892 43 H 3.358218 7.318212 8.670697 7.744367 5.769009 44 H 7.265820 2.101879 2.150592 12.374949 4.911943 45 H 4.093572 8.452422 10.123862 5.652245 7.097831 46 H 2.465296 5.945508 8.105207 5.669239 4.806683 47 H 5.843147 9.912907 11.769346 3.501635 8.899990 48 H 4.859206 7.904699 10.107195 3.501963 7.225134 11 12 13 14 15 11 C 0.000000 12 C 2.543507 0.000000 13 C 2.521088 2.530037 0.000000 14 C 1.530744 3.901803 3.060752 0.000000 15 C 1.507408 2.888502 3.861071 2.489319 0.000000 16 C 3.167826 3.064874 1.393502 3.843699 4.493692 17 C 3.547747 3.660861 1.395459 3.582712 4.887983 18 C 3.670720 4.423248 5.879739 4.268374 2.216354 19 C 4.441575 4.372716 2.449507 4.857085 5.828898 20 C 4.722235 4.816319 2.436656 4.643031 6.144044 21 C 4.798473 2.528283 3.431211 6.003409 5.393309 22 C 3.914232 4.502762 6.160680 4.777469 2.434876 23 C 5.056865 5.074598 2.789215 5.163889 6.512341 24 C 4.939047 5.571388 7.018792 5.308741 3.584907 25 C 5.598984 3.473338 4.012779 6.516277 6.179187 26 C 6.159605 6.713395 8.315483 6.569356 4.720894 27 C 5.221509 5.827392 7.023936 5.354262 4.125380 28 C 7.353859 7.853680 9.420484 7.641532 5.971533 29 C 6.584860 7.108819 8.297898 6.621054 5.511201 30 C 7.535520 8.025303 9.412133 7.663066 6.300654 31 C 8.919647 9.363957 10.721013 8.974800 7.721175 32 H 1.095116 2.807899 2.642696 2.159882 2.117401 33 H 2.858917 1.092782 3.454901 4.187748 2.640957 34 H 2.721746 1.089933 2.897156 4.203928 3.031979 35 H 2.159675 4.169927 3.512237 1.090453 2.734834 36 H 2.170121 4.239327 2.691432 1.092359 3.443189 37 H 2.162459 4.697616 4.010294 1.092029 2.723213 38 H 3.226664 2.447635 2.689460 3.764624 3.747122 39 H 3.732993 3.916411 2.133017 3.574333 4.906669 40 H 5.160123 5.044552 3.426021 5.649612 6.479635 41 H 5.603173 5.735831 3.423530 5.338942 6.998368 42 H 4.941883 2.861243 3.750087 6.229872 5.528022 43 H 4.949125 5.360158 7.157188 5.826498 3.494473 44 H 6.458763 4.456405 4.800760 7.243765 7.036948 45 H 6.336099 6.880798 8.581918 6.867532 4.840873 46 H 4.574606 5.221578 6.172883 4.606922 3.723523 47 H 8.292089 8.760282 10.408261 8.612591 6.867353 48 H 7.055624 7.548601 8.549648 6.958402 6.148543 16 17 18 19 20 16 C 0.000000 17 C 2.373096 0.000000 18 C 6.633691 6.766890 0.000000 19 C 1.383836 2.789403 7.990991 0.000000 20 C 2.755851 1.392028 8.106201 2.427806 0.000000 21 C 3.401742 4.185771 6.868284 4.129134 4.805619 22 C 6.650716 7.245679 1.368308 8.006342 8.519959 23 C 2.362510 2.386247 8.616763 1.386723 1.385421 24 C 7.910127 7.744806 1.475114 9.257282 9.115856 25 C 4.536036 4.157468 7.381719 5.133566 4.790573 26 C 9.124509 9.105026 2.508353 10.486142 10.472249 27 C 8.098435 7.514807 2.483874 9.394088 8.886663 28 C 10.320226 10.098821 3.779152 11.673150 11.477325 29 C 9.421759 8.685928 3.763389 10.699030 10.045075 30 C 10.452976 9.911406 4.266985 11.769477 11.283882 31 C 11.807316 11.137258 5.705396 13.108298 12.498296 32 H 2.766122 3.845017 4.315289 3.985493 4.809703 33 H 4.122970 4.470733 3.657237 5.449131 5.722399 34 H 2.941691 4.209850 4.678680 4.229726 5.209692 35 H 4.554914 3.776672 4.066560 5.571866 4.936742 36 H 3.385402 2.955983 5.333726 4.160604 3.801881 37 H 4.576438 4.588048 4.290353 5.533830 5.539168 38 H 3.965425 2.857072 4.912742 5.016317 4.171195 39 H 3.354545 1.083654 6.545677 3.873016 2.148832 40 H 2.153662 3.872014 8.655942 1.082656 3.413027 41 H 3.838873 2.167469 8.869192 3.400126 1.083191 42 H 3.332619 4.691823 7.094024 3.994470 5.202672 43 H 7.566130 8.280564 2.213365 8.913260 9.543287 44 H 5.411004 4.678047 8.122175 5.881239 5.194839 45 H 9.247861 9.496930 2.735807 10.613127 10.839262 46 H 7.329566 6.549719 2.671925 8.580031 7.910264 47 H 11.256328 11.132243 4.655791 12.618337 12.509580 48 H 9.761350 8.769978 4.633503 10.982695 10.093954 21 22 23 24 25 21 C 0.000000 22 C 6.834039 0.000000 23 C 4.757112 8.825015 0.000000 24 C 7.933599 2.537293 9.767705 0.000000 25 C 2.090776 7.697094 5.222072 8.160531 0.000000 26 C 9.012454 3.023545 11.071308 1.401144 9.319741 27 C 8.105200 3.767250 9.712691 1.400678 7.985493 28 C 10.089779 4.405648 12.173500 2.421839 10.194651 29 C 9.285972 4.948813 10.947199 2.421709 8.986681 30 C 10.212721 5.204517 12.116915 2.792016 10.042658 31 C 11.475924 6.618812 13.394085 4.230443 11.162365 32 H 4.771200 4.231434 4.837694 5.696871 5.926318 33 H 3.246547 3.813091 6.102315 4.690737 3.887641 34 H 2.643427 4.441083 5.188279 5.970575 4.134352 35 H 6.320540 4.866821 5.698617 4.856246 6.510324 36 H 5.985001 5.799244 4.304724 6.371205 6.461468 37 H 6.875985 4.680837 5.931167 5.328665 7.536351 38 H 3.770918 5.615898 5.062254 5.617537 3.252484 39 H 4.680769 7.214902 3.372753 7.352295 4.241958 40 H 4.581083 8.523251 2.162813 9.986175 5.831670 41 H 5.642534 9.387623 2.141175 9.780311 5.305385 42 H 1.081180 6.859102 4.879743 8.273629 3.151692 43 H 7.553072 1.079864 9.795485 2.942300 8.481924 44 H 3.134989 8.546187 5.756956 8.772248 1.080450 45 H 9.152857 2.727457 11.316832 2.161731 9.681669 46 H 7.464493 4.030551 8.801384 2.146140 7.230421 47 H 10.961677 5.069855 13.168398 3.406349 11.128081 48 H 9.619276 5.891202 11.098899 3.406483 9.096284 26 27 28 29 30 26 C 0.000000 27 C 2.416186 0.000000 28 C 1.385808 2.791089 0.000000 29 C 2.790249 1.386878 2.427746 0.000000 30 C 2.407526 2.408020 1.399992 1.398937 0.000000 31 C 3.722102 3.723227 2.455831 2.455824 1.438428 32 H 6.806855 6.149324 8.076219 7.528348 8.390593 33 H 5.786538 4.975332 6.887115 6.219206 7.072377 34 H 6.998540 6.441578 8.231743 7.762789 8.567710 35 H 6.179986 4.648304 7.118377 5.831604 6.968309 36 H 7.650613 6.338025 8.705879 7.572787 8.671109 37 H 6.464775 5.523479 7.555835 6.764000 7.685341 38 H 6.953067 5.265394 7.815839 6.354741 7.554797 39 H 8.742385 6.943238 9.628173 8.022363 9.307756 40 H 11.156932 10.229668 12.392372 11.561503 12.576942 41 H 11.161316 9.420499 12.092568 10.499777 11.791357 42 H 9.283451 8.605816 10.440510 9.841502 10.693226 43 H 2.916746 4.305474 4.248290 5.303998 5.279070 44 H 9.937624 8.453742 10.711531 9.345927 10.440061 45 H 1.084568 3.403674 2.134133 3.874693 3.386226 46 H 3.393884 1.083582 3.874586 2.149175 3.394926 47 H 2.149508 3.875171 1.084117 3.408310 2.156272 48 H 3.874433 2.150728 3.408202 1.084214 2.154814 31 32 33 34 35 31 C 0.000000 32 H 9.800035 0.000000 33 H 8.398796 3.330217 0.000000 34 H 9.947147 2.563526 1.782827 0.000000 35 H 8.216759 3.061731 4.264796 4.697883 0.000000 36 H 9.955080 2.504412 4.745792 4.522952 1.777703 37 H 8.997494 2.488826 4.908306 4.832351 1.774780 38 H 8.735782 4.038605 2.563190 3.505166 3.448097 39 H 10.464861 4.298431 4.512585 4.669716 3.444529 40 H 13.942292 4.520922 6.127658 4.696288 6.458451 41 H 12.941550 5.783771 6.577161 6.217242 5.487997 42 H 12.003216 4.679068 3.638119 2.535554 6.705922 43 H 6.621766 5.167863 4.627746 5.202714 5.929465 44 H 11.471568 6.866713 4.776948 5.186105 7.124802 45 H 4.587810 6.828975 5.987484 6.999902 6.639283 46 H 4.602094 5.586675 4.476247 5.943989 3.801743 47 H 2.673677 8.952864 7.779961 9.070622 8.135173 48 H 2.673172 8.063644 6.708146 8.304963 6.056862 36 37 38 39 40 36 H 0.000000 37 H 1.774223 0.000000 38 H 3.961255 4.799713 0.000000 39 H 3.088978 4.628943 2.395310 0.000000 40 H 4.981301 6.203736 5.991681 4.955606 0.000000 41 H 4.457923 6.228162 4.731068 2.502823 4.297043 42 H 6.205464 6.991905 4.581590 5.344479 4.209236 43 H 6.844002 5.658530 6.593521 8.269638 9.364059 44 H 7.148376 8.297702 3.770225 4.604399 6.607901 45 H 7.954815 6.670202 7.471423 9.246471 11.196093 46 H 5.516312 4.926835 4.348731 5.921610 9.467109 47 H 9.688583 8.464615 8.848666 10.687705 13.300515 48 H 7.824446 7.183241 6.450289 8.001197 11.901702 41 42 43 44 45 41 H 0.000000 42 H 6.125742 0.000000 43 H 10.429809 7.509951 0.000000 44 H 5.510346 4.167959 9.334100 0.000000 45 H 11.600101 9.302342 2.266001 10.378668 0.000000 46 H 8.398275 8.031378 4.774540 7.667769 4.294664 47 H 13.145887 11.266017 4.704496 11.655039 2.461915 48 H 10.443876 10.264753 6.324223 9.341637 4.958843 46 47 48 46 H 0.000000 47 H 4.958686 0.000000 48 H 2.485768 4.300615 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2892195 0.0617106 0.0598243 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3107.2649985809 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : TetraHydroFuran, Eps= 7.425700 Eps(inf)= 1.974025 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-44069.chk" B after Tr= 0.000427 0.000149 -0.000217 Rot= 1.000000 -0.000007 -0.000012 -0.000010 Ang= -0.00 deg. ExpMin= 1.17D-01 ExpMax= 2.19D+04 ExpMxC= 3.30D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 1009 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 1009 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= 41270043. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 1492. Iteration 1 A*A^-1 deviation from orthogonality is 3.49D-15 for 1472 492. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 959. Iteration 1 A^-1*A deviation from orthogonality is 2.00D-15 for 3019 268. Error on total polarization charges = 0.00946 SCF Done: E(RM062X) = -1794.87932430 A.U. after 10 cycles NFock= 10 Conv=0.84D-08 -V/T= 2.0070 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000037288 0.000007922 0.000003558 2 9 0.000002384 -0.000004168 -0.000000405 3 9 0.000002579 0.000002478 0.000001320 4 8 0.000003682 -0.000001961 0.000004421 5 7 0.000041495 0.000034658 0.000044183 6 7 0.000001805 0.000013255 -0.000011186 7 7 -0.000007592 -0.000006717 -0.000004505 8 7 -0.000000740 -0.000005891 0.000004545 9 7 -0.035995052 -0.010277984 0.016862229 10 6 0.000006007 0.000004650 -0.000006856 11 6 0.000000601 0.000005805 -0.000004755 12 6 -0.000012283 -0.000018383 -0.000015471 13 6 -0.000006789 0.000018419 0.000014259 14 6 0.000014698 0.000001044 -0.000004147 15 6 0.000018368 -0.000018129 -0.000010328 16 6 -0.000002824 0.000006688 0.000001003 17 6 0.000002078 -0.000010744 -0.000003183 18 6 0.000018773 -0.000019348 -0.000045209 19 6 0.000001319 -0.000002862 -0.000000003 20 6 -0.000000218 0.000006553 0.000001134 21 6 -0.000026272 -0.000025313 -0.000019690 22 6 -0.000014704 0.000010689 0.000029298 23 6 -0.000001928 -0.000003287 -0.000000754 24 6 -0.000101309 -0.000024425 0.000043819 25 6 0.000000144 -0.000001034 0.000003714 26 6 0.000168496 0.000019084 -0.000007471 27 6 0.000102467 0.000052473 -0.000116316 28 6 -0.000012638 -0.000134966 0.000419060 29 6 -0.000374271 0.000032329 -0.000245098 30 6 0.000900118 0.000255469 -0.000415962 31 6 0.035221184 0.010064190 -0.016501225 32 1 -0.000015448 -0.000002037 -0.000015960 33 1 -0.000000382 0.000003764 0.000000352 34 1 0.000005198 -0.000004971 0.000002110 35 1 -0.000005107 0.000004803 -0.000005023 36 1 -0.000000210 -0.000002708 0.000003325 37 1 0.000004763 0.000002235 -0.000005141 38 1 -0.000008217 0.000000884 -0.000003711 39 1 -0.000000210 0.000000078 0.000000063 40 1 -0.000000139 0.000001073 0.000000344 41 1 0.000000102 0.000000710 0.000000393 42 1 0.000010612 0.000009100 0.000013486 43 1 0.000002537 -0.000007114 0.000002815 44 1 -0.000000247 0.000001036 0.000005825 45 1 0.000019146 0.000005846 -0.000011938 46 1 0.000012846 0.000007795 -0.000010343 47 1 -0.000009168 -0.000003562 -0.000007746 48 1 -0.000002941 0.000002572 0.000011171 ------------------------------------------------------------------- Cartesian Forces: Max 0.035995052 RMS 0.004788046 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.041056849 RMS 0.002547074 Search for a local minimum. Step number 119 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 63 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 -1 0 0 0 -1 0 0 -1 0 ITU= -1 -1 0 0 -1 0 -1 0 0 -1 -1 0 -1 0 0 -1 -1 0 0 -1 ITU= 0 -1 -1 0 0 -1 0 0 -1 -1 -1 0 -1 0 0 -1 -1 0 -1 -1 Use linear search instead of GDIIS. Skip linear search -- no minimum in search direction. Steepest descent instead of Quadratic search. Steepest descent step scaled to max of 0.05000. Iteration 1 RMS(Cart)= 0.00313995 RMS(Int)= 0.00000015 Iteration 2 RMS(Cart)= 0.00000031 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29789 0.00002 0.00000 0.00002 0.00002 3.29791 R2 3.24215 -0.00004 0.00000 -0.00005 -0.00005 3.24210 R3 2.55464 0.00000 0.00000 0.00000 0.00000 2.55464 R4 2.53214 -0.00000 0.00000 -0.00000 -0.00000 2.53213 R5 2.65868 -0.00000 0.00000 -0.00000 -0.00000 2.65868 R6 1.83933 0.00000 0.00000 0.00000 0.00000 1.83933 R7 2.54912 0.00000 0.00000 0.00000 0.00000 2.54912 R8 2.74124 -0.00000 0.00000 -0.00001 -0.00001 2.74123 R9 2.53554 0.00000 0.00000 0.00000 0.00000 2.53554 R10 2.44881 -0.00002 0.00000 -0.00003 -0.00003 2.44878 R11 2.60883 -0.00002 0.00000 -0.00002 -0.00002 2.60880 R12 2.49835 -0.00000 0.00000 -0.00000 -0.00000 2.49835 R13 2.49887 -0.00000 0.00000 -0.00000 -0.00000 2.49887 R14 2.56131 0.00000 0.00000 0.00000 0.00000 2.56131 R15 2.22104 -0.04106 0.00000 -0.05000 -0.05000 2.17104 R16 2.93982 0.00000 0.00000 0.00000 0.00000 2.93982 R17 2.92470 0.00000 0.00000 0.00000 0.00000 2.92470 R18 2.89469 -0.00000 0.00000 -0.00000 -0.00000 2.89469 R19 2.89269 0.00000 0.00000 0.00000 0.00000 2.89269 R20 2.84859 -0.00000 0.00000 -0.00001 -0.00001 2.84858 R21 2.06947 -0.00000 0.00000 -0.00000 -0.00000 2.06947 R22 2.06506 0.00000 0.00000 0.00000 0.00000 2.06506 R23 2.05967 0.00000 0.00000 0.00000 0.00000 2.05968 R24 2.63334 -0.00000 0.00000 -0.00000 -0.00000 2.63334 R25 2.63704 0.00000 0.00000 0.00000 0.00000 2.63704 R26 2.06066 0.00000 0.00000 0.00000 0.00000 2.06066 R27 2.06426 -0.00000 0.00000 -0.00000 -0.00000 2.06426 R28 2.06364 -0.00000 0.00000 -0.00000 -0.00000 2.06364 R29 2.61507 -0.00000 0.00000 -0.00000 -0.00000 2.61507 R30 2.63055 -0.00000 0.00000 -0.00000 -0.00000 2.63055 R31 2.04781 -0.00000 0.00000 -0.00000 -0.00000 2.04781 R32 2.58573 0.00001 0.00000 0.00002 0.00002 2.58574 R33 2.78756 -0.00008 0.00000 -0.00010 -0.00010 2.78747 R34 2.62053 0.00000 0.00000 0.00000 0.00000 2.62053 R35 2.04592 -0.00000 0.00000 -0.00000 -0.00000 2.04592 R36 2.61807 0.00000 0.00000 0.00000 0.00000 2.61807 R37 2.04693 -0.00000 0.00000 -0.00000 -0.00000 2.04693 R38 2.04313 0.00000 0.00000 0.00000 0.00000 2.04314 R39 2.04065 0.00000 0.00000 0.00001 0.00001 2.04065 R40 2.64778 0.00013 0.00000 0.00015 0.00015 2.64793 R41 2.64690 0.00012 0.00000 0.00015 0.00015 2.64704 R42 2.04175 -0.00000 0.00000 -0.00000 -0.00000 2.04175 R43 2.61880 -0.00016 0.00000 -0.00019 -0.00019 2.61861 R44 2.04954 -0.00001 0.00000 -0.00002 -0.00002 2.04952 R45 2.62082 -0.00015 0.00000 -0.00019 -0.00019 2.62063 R46 2.04767 -0.00001 0.00000 -0.00001 -0.00001 2.04767 R47 2.64560 0.00030 0.00000 0.00037 0.00037 2.64597 R48 2.04868 -0.00001 0.00000 -0.00001 -0.00001 2.04867 R49 2.64361 0.00031 0.00000 0.00038 0.00038 2.64399 R50 2.04887 -0.00001 0.00000 -0.00001 -0.00001 2.04885 R51 2.71823 -0.00088 0.00000 -0.00107 -0.00107 2.71716 A1 1.56069 0.00000 0.00000 0.00001 0.00001 1.56070 A2 1.87649 -0.00000 0.00000 -0.00000 -0.00000 1.87649 A3 2.09765 -0.00000 0.00000 -0.00000 -0.00000 2.09764 A4 1.91308 0.00000 0.00000 0.00000 0.00000 1.91308 A5 2.26408 0.00000 0.00000 0.00000 0.00000 2.26408 A6 1.95079 -0.00002 0.00000 -0.00003 -0.00003 1.95077 A7 1.79292 -0.00000 0.00000 -0.00000 -0.00000 1.79292 A8 1.79177 0.00000 0.00000 0.00000 0.00000 1.79177 A9 1.87136 -0.00000 0.00000 -0.00000 -0.00000 1.87135 A10 1.90148 -0.00000 0.00000 -0.00000 -0.00000 1.90148 A11 1.92970 0.00000 0.00000 0.00000 0.00000 1.92970 A12 1.92140 0.00000 0.00000 0.00000 0.00000 1.92141 A13 1.91077 -0.00000 0.00000 -0.00000 -0.00000 1.91077 A14 1.92832 0.00000 0.00000 0.00000 0.00000 1.92832 A15 1.94036 0.00000 0.00000 0.00000 0.00000 1.94037 A16 1.94835 -0.00000 0.00000 -0.00000 -0.00000 1.94835 A17 1.85796 0.00000 0.00000 0.00000 0.00000 1.85796 A18 1.92052 -0.00000 0.00000 -0.00000 -0.00000 1.92052 A19 1.91224 -0.00000 0.00000 -0.00000 -0.00000 1.91224 A20 1.88228 0.00000 0.00000 0.00000 0.00000 1.88228 A21 1.92775 -0.00000 0.00000 -0.00000 -0.00000 1.92775 A22 1.89943 -0.00000 0.00000 -0.00000 -0.00000 1.89943 A23 1.87786 0.00000 0.00000 0.00000 0.00000 1.87786 A24 1.89346 -0.00000 0.00000 -0.00000 -0.00000 1.89346 A25 1.95308 0.00000 0.00000 0.00000 0.00000 1.95309 A26 1.91166 -0.00000 0.00000 -0.00000 -0.00000 1.91166 A27 2.13272 -0.00000 0.00000 -0.00000 -0.00000 2.13271 A28 2.11512 0.00000 0.00000 0.00000 0.00000 2.11512 A29 2.03535 0.00000 0.00000 0.00000 0.00000 2.03535 A30 1.91672 0.00000 0.00000 0.00000 0.00000 1.91672 A31 1.92917 -0.00000 0.00000 -0.00000 -0.00000 1.92917 A32 1.91893 0.00000 0.00000 0.00000 0.00000 1.91893 A33 1.90342 0.00000 0.00000 0.00000 0.00000 1.90342 A34 1.89924 0.00000 0.00000 0.00000 0.00000 1.89924 A35 1.89593 0.00000 0.00000 0.00000 0.00000 1.89593 A36 1.98863 0.00001 0.00000 0.00001 0.00001 1.98864 A37 2.11412 0.00000 0.00000 0.00000 0.00000 2.11412 A38 2.18044 -0.00001 0.00000 -0.00001 -0.00001 2.18043 A39 2.07462 -0.00000 0.00000 -0.00000 -0.00000 2.07462 A40 2.04852 0.00000 0.00000 0.00000 0.00000 2.04852 A41 2.16001 -0.00000 0.00000 -0.00000 -0.00000 2.16001 A42 2.12733 -0.00000 0.00000 -0.00000 -0.00000 2.12733 A43 2.06259 0.00000 0.00000 0.00000 0.00000 2.06259 A44 2.09323 0.00000 0.00000 0.00000 0.00000 2.09323 A45 2.00318 0.00003 0.00000 0.00004 0.00004 2.00322 A46 2.07570 -0.00002 0.00000 -0.00002 -0.00002 2.07567 A47 2.20428 -0.00001 0.00000 -0.00001 -0.00001 2.20427 A48 2.04234 -0.00000 0.00000 -0.00000 -0.00000 2.04234 A49 2.11490 0.00000 0.00000 0.00000 0.00000 2.11490 A50 2.12594 0.00000 0.00000 0.00000 0.00000 2.12594 A51 2.06721 -0.00000 0.00000 -0.00000 -0.00000 2.06721 A52 2.12494 -0.00000 0.00000 -0.00000 -0.00000 2.12494 A53 2.09104 0.00000 0.00000 0.00000 0.00000 2.09104 A54 1.92544 -0.00000 0.00000 -0.00000 -0.00000 1.92544 A55 2.13948 0.00000 0.00000 0.00000 0.00000 2.13948 A56 2.21824 0.00000 0.00000 0.00000 0.00000 2.21825 A57 1.92145 -0.00002 0.00000 -0.00002 -0.00002 1.92143 A58 2.10985 0.00001 0.00000 0.00001 0.00001 2.10986 A59 2.25185 0.00001 0.00000 0.00002 0.00002 2.25186 A60 2.06681 -0.00000 0.00000 -0.00000 -0.00000 2.06681 A61 2.08225 -0.00000 0.00000 -0.00000 -0.00000 2.08225 A62 2.13413 0.00000 0.00000 0.00000 0.00000 2.13413 A63 2.11854 -0.00004 0.00000 -0.00004 -0.00004 2.11850 A64 2.08481 -0.00006 0.00000 -0.00007 -0.00007 2.08474 A65 2.07984 0.00009 0.00000 0.00011 0.00011 2.07995 A66 2.00136 0.00000 0.00000 0.00000 0.00000 2.00136 A67 2.12467 -0.00000 0.00000 -0.00000 -0.00000 2.12467 A68 2.15715 0.00000 0.00000 0.00000 0.00000 2.15715 A69 2.10631 0.00001 0.00000 0.00001 0.00001 2.10632 A70 2.09970 0.00001 0.00000 0.00002 0.00002 2.09972 A71 2.07711 -0.00002 0.00000 -0.00003 -0.00003 2.07707 A72 2.10536 0.00001 0.00000 0.00001 0.00001 2.10537 A73 2.07628 0.00001 0.00000 0.00001 0.00001 2.07629 A74 2.10155 -0.00002 0.00000 -0.00003 -0.00003 2.10152 A75 2.08716 -0.00009 0.00000 -0.00011 -0.00011 2.08704 A76 2.10296 0.00004 0.00000 0.00005 0.00005 2.10302 A77 2.09305 0.00005 0.00000 0.00006 0.00006 2.09311 A78 2.08785 -0.00009 0.00000 -0.00011 -0.00011 2.08773 A79 2.10325 0.00005 0.00000 0.00005 0.00005 2.10331 A80 2.09209 0.00005 0.00000 0.00006 0.00006 2.09215 A81 2.09984 0.00007 0.00000 0.00009 0.00009 2.09993 A82 2.09103 -0.00004 0.00000 -0.00005 -0.00005 2.09099 A83 2.09230 -0.00003 0.00000 -0.00004 -0.00004 2.09226 A84 3.14139 -0.00000 0.00000 -0.00000 -0.00000 3.14138 A85 3.14158 -0.00000 0.00000 -0.00000 -0.00000 3.14158 D1 0.00640 -0.00000 0.00000 -0.00000 -0.00000 0.00640 D2 -3.13732 0.00000 0.00000 0.00001 0.00001 -3.13731 D3 -0.00629 0.00000 0.00000 0.00000 0.00000 -0.00629 D4 3.12708 -0.00000 0.00000 -0.00000 -0.00000 3.12708 D5 -2.89396 -0.00001 0.00000 -0.00001 -0.00001 -2.89397 D6 -0.81498 -0.00001 0.00000 -0.00001 -0.00001 -0.81499 D7 1.30732 -0.00000 0.00000 -0.00000 -0.00000 1.30731 D8 3.03007 -0.00001 0.00000 -0.00001 -0.00001 3.03006 D9 0.01412 0.00000 0.00000 0.00000 0.00000 0.01413 D10 -1.02191 0.00001 0.00000 0.00001 0.00001 -1.02190 D11 1.05494 0.00001 0.00000 0.00001 0.00001 1.05495 D12 3.12487 0.00001 0.00000 0.00001 0.00001 3.12488 D13 1.96559 -0.00000 0.00000 -0.00000 -0.00000 1.96559 D14 -2.24074 -0.00001 0.00000 -0.00001 -0.00001 -2.24074 D15 -0.17081 -0.00001 0.00000 -0.00001 -0.00001 -0.17082 D16 -0.01995 -0.00000 0.00000 -0.00000 -0.00000 -0.01995 D17 3.12780 0.00001 0.00000 0.00001 0.00001 3.12780 D18 -3.02024 0.00001 0.00000 0.00001 0.00001 -3.02022 D19 0.12751 0.00002 0.00000 0.00002 0.00002 0.12753 D20 -0.00454 0.00000 0.00000 0.00000 0.00000 -0.00454 D21 3.13927 -0.00000 0.00000 -0.00001 -0.00001 3.13926 D22 -0.00052 -0.00000 0.00000 -0.00000 -0.00000 -0.00052 D23 -3.13561 0.00001 0.00000 0.00001 0.00001 -3.13560 D24 -0.00414 -0.00000 0.00000 -0.00000 -0.00000 -0.00414 D25 3.13214 -0.00000 0.00000 -0.00000 -0.00000 3.13214 D26 0.01607 0.00000 0.00000 0.00000 0.00000 0.01607 D27 -3.13203 -0.00001 0.00000 -0.00001 -0.00001 -3.13203 D28 -0.00731 -0.00000 0.00000 -0.00000 -0.00000 -0.00731 D29 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0.00000 1.25911 D48 -3.04213 0.00001 0.00000 0.00001 0.00001 -3.04212 D49 0.10070 0.00001 0.00000 0.00001 0.00001 0.10071 D50 1.18313 0.00001 0.00000 0.00001 0.00001 1.18314 D51 -1.95723 0.00001 0.00000 0.00002 0.00002 -1.95721 D52 -0.93574 0.00001 0.00000 0.00001 0.00001 -0.93574 D53 2.20708 0.00001 0.00000 0.00001 0.00001 2.20709 D54 1.10767 -0.00000 0.00000 -0.00001 -0.00001 1.10766 D55 -0.99324 -0.00000 0.00000 -0.00001 -0.00001 -0.99324 D56 -3.08625 -0.00000 0.00000 -0.00000 -0.00000 -3.08625 D57 -1.06004 -0.00000 0.00000 -0.00000 -0.00000 -1.06005 D58 3.12224 -0.00000 0.00000 -0.00000 -0.00000 3.12224 D59 1.02923 -0.00000 0.00000 -0.00000 -0.00000 1.02923 D60 -3.12672 -0.00000 0.00000 -0.00001 -0.00001 -3.12672 D61 1.05556 -0.00000 0.00000 -0.00000 -0.00000 1.05556 D62 -1.03744 -0.00000 0.00000 -0.00000 -0.00000 -1.03745 D63 1.85870 0.00000 0.00000 0.00000 0.00000 1.85870 D64 -1.28526 0.00001 0.00000 0.00001 0.00001 -1.28525 D65 -2.26141 0.00000 0.00000 0.00000 0.00000 -2.26141 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0.00001 0.02059 D103 0.00789 0.00000 0.00000 0.00000 0.00000 0.00789 D104 -3.12082 -0.00000 0.00000 -0.00000 -0.00000 -3.12082 D105 3.13558 -0.00001 0.00000 -0.00001 -0.00001 3.13557 D106 -0.00351 -0.00000 0.00000 -0.00000 -0.00000 -0.00352 D107 -0.00620 -0.00000 0.00000 -0.00000 -0.00000 -0.00620 D108 3.13790 0.00000 0.00000 0.00000 0.00000 3.13790 D109 -0.00430 0.00000 0.00000 0.00000 0.00000 -0.00430 D110 -3.13950 0.00000 0.00000 0.00000 0.00000 -3.13950 D111 3.12457 0.00000 0.00000 0.00001 0.00001 3.12457 D112 -0.01063 0.00000 0.00000 0.00000 0.00000 -0.01063 D113 0.00096 0.00000 0.00000 0.00000 0.00000 0.00097 D114 -3.13910 0.00000 0.00000 0.00001 0.00001 -3.13910 D115 3.14002 -0.00000 0.00000 -0.00000 -0.00000 3.14002 D116 -0.00005 -0.00000 0.00000 -0.00000 -0.00000 -0.00005 D117 -0.00104 -0.00000 0.00000 -0.00000 -0.00000 -0.00104 D118 -3.13952 -0.00000 0.00000 -0.00001 -0.00001 -3.13952 D119 3.13420 -0.00000 0.00000 -0.00000 -0.00000 3.13420 D120 -0.00428 -0.00000 0.00000 -0.00000 -0.00000 -0.00429 D121 0.00270 -0.00000 0.00000 -0.00000 -0.00000 0.00270 D122 3.14118 0.00000 0.00000 0.00000 0.00000 3.14118 D123 -3.14041 -0.00000 0.00000 -0.00000 -0.00000 -3.14041 D124 -0.00193 0.00000 0.00000 0.00000 0.00000 -0.00193 Item Value Threshold Converged? Maximum Force 0.041057 0.000002 NO RMS Force 0.002547 0.000001 NO Maximum Displacement 0.044455 0.000006 NO RMS Displacement 0.003140 0.000004 NO Predicted change in Energy=-1.970049D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.755602 -1.549321 2.613495 2 9 0 -3.555970 -0.925471 1.740152 3 9 0 -6.937990 -0.987065 -1.492786 4 8 0 -0.783485 0.308073 -1.220973 5 7 0 -2.203624 2.003418 0.787411 6 7 0 1.569125 -1.037645 0.239348 7 7 0 -1.992780 2.744166 -0.320050 8 7 0 -3.828827 3.466140 0.770108 9 7 0 8.687140 0.773792 -1.731253 10 6 0 -1.506501 -0.179416 -0.116889 11 6 0 -0.867088 -1.538392 0.288691 12 6 0 -1.387818 0.832620 1.048028 13 6 0 -2.976098 -0.397477 -0.489930 14 6 0 -0.779852 -2.487735 -0.908938 15 6 0 0.498329 -1.349957 0.898936 16 6 0 -3.934670 -0.764930 0.452388 17 6 0 -3.419803 -0.236785 -1.803175 18 6 0 2.668235 -0.931650 1.067935 19 6 0 -5.269903 -0.969202 0.151682 20 6 0 -4.751349 -0.432693 -2.158622 21 6 0 -3.307223 2.436664 1.415632 22 6 0 2.414223 -1.171323 2.390933 23 6 0 -5.651642 -0.795621 -1.170114 24 6 0 3.972988 -0.573904 0.480184 25 6 0 -2.991245 3.610049 -0.285741 26 6 0 5.156219 -0.654825 1.226406 27 6 0 4.033740 -0.144143 -0.851630 28 6 0 6.373097 -0.306463 0.662457 29 6 0 5.246365 0.205078 -1.426733 30 6 0 6.419578 0.125765 -0.668536 31 6 0 7.679967 0.486001 -1.259376 32 1 0 -1.519653 -1.972189 1.053713 33 1 0 -0.343291 1.142352 1.132904 34 1 0 -1.718889 0.404336 1.994030 35 1 0 -0.118851 -2.066667 -1.667137 36 1 0 -1.768628 -2.645524 -1.345596 37 1 0 -0.380938 -3.453207 -0.590726 38 1 0 -1.021753 1.244665 -1.336742 39 1 0 -2.693741 0.040576 -2.558299 40 1 0 -5.980490 -1.250175 0.918666 41 1 0 -5.093048 -0.308920 -3.179026 42 1 0 -3.677268 1.980806 2.323493 43 1 0 3.093077 -1.139961 3.230151 44 1 0 -3.111552 4.369112 -1.045163 45 1 0 5.132971 -1.003586 2.253098 46 1 0 3.117121 -0.086141 -1.426598 47 1 0 7.286930 -0.372082 1.242025 48 1 0 5.290863 0.539675 -2.457058 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.443149 0.000000 3 F 8.738938 4.679075 0.000000 4 O 4.530104 4.239878 6.295173 0.000000 5 N 4.971273 3.363770 6.046198 2.987406 0.000000 6 N 2.561290 5.341497 8.681812 3.078679 4.876686 7 N 5.881608 4.489347 6.304958 2.865067 1.348937 8 N 7.040590 4.505739 5.883759 4.817874 2.186582 9 N 9.337183 12.838687 15.725844 9.495789 11.245638 10 C 3.801150 2.864528 5.660960 1.406912 2.463433 11 C 2.835129 3.116488 6.350864 2.386526 3.818307 12 C 3.566311 2.875901 6.369569 2.405979 1.450596 13 C 4.988344 2.363958 4.129155 2.416563 2.827121 14 C 3.955474 4.143088 6.365184 2.813169 5.007512 15 C 1.745179 4.162352 7.819902 2.980960 4.307912 16 C 5.223438 1.351859 3.585105 3.725781 3.282150 17 C 6.218016 3.612200 3.610665 2.754270 3.634382 18 C 2.535437 6.260403 9.941827 4.323237 5.694588 19 C 6.534812 2.337245 2.342458 4.862465 4.317718 20 C 7.372006 4.107578 2.352034 4.143895 4.593979 21 C 5.816313 3.386907 5.776096 4.225144 1.341750 22 C 1.715646 6.010588 10.128234 5.045772 5.828789 23 C 7.479073 3.588641 1.339948 4.991962 4.853386 24 C 3.981712 7.641750 11.095619 5.127948 6.699815 25 C 7.004537 4.999410 6.177962 4.080676 2.086448 26 C 4.699955 8.731520 12.400577 6.495916 7.837491 27 C 4.972706 8.058009 11.022725 4.852480 6.797292 28 C 6.075155 10.006547 13.501606 7.425741 8.883204 29 C 6.290335 9.422760 12.242715 6.034238 7.977392 30 C 6.757091 10.315932 13.429163 7.226516 8.944551 31 C 8.190757 11.714764 14.693845 8.465409 10.206726 32 H 2.790793 2.390273 6.067414 3.303897 4.042794 33 H 3.262640 3.868585 7.410716 2.535849 2.078855 34 H 3.213038 2.282040 6.429067 3.349700 2.061058 35 H 4.399560 4.972498 6.906272 2.506030 5.190055 36 H 4.821598 3.959168 5.430880 3.116050 5.133380 37 H 3.896606 4.680093 7.063321 3.834903 5.915759 38 H 5.154582 4.538615 6.325096 0.973334 2.546478 39 H 6.416634 4.489250 4.494999 2.347142 3.909825 40 H 6.952472 2.580420 2.607898 5.832243 4.986763 41 H 8.324578 5.190477 2.589806 4.773572 5.424785 42 H 5.674172 2.966723 5.831342 4.871884 2.128776 43 H 2.451862 6.817326 11.088364 6.077585 6.625923 44 H 7.960434 5.999008 6.597774 4.684320 3.127167 45 H 4.425954 8.704419 12.638830 6.985275 8.063246 46 H 4.903062 7.433904 10.095608 3.925864 6.130124 47 H 6.776804 10.868434 14.498474 8.465256 9.793890 48 H 7.116390 9.900994 12.361457 6.203164 8.296774 6 7 8 9 10 6 N 0.000000 7 N 5.225149 0.000000 8 N 7.050083 2.254054 0.000000 9 N 7.604650 10.951463 13.044346 0.000000 10 C 3.212932 2.970703 4.412487 10.364607 0.000000 11 C 2.487632 4.469681 5.835152 10.035419 1.555686 12 C 3.591011 2.427267 3.601555 10.451441 1.547686 13 C 4.647657 3.296316 4.152395 11.787445 1.531805 14 C 2.989818 5.402849 6.896671 10.046775 2.546310 15 C 1.295839 4.945037 6.475775 8.859166 2.534049 16 C 5.514664 4.084281 4.244302 12.901396 2.561817 17 C 5.450016 3.622447 4.527774 12.149259 2.550995 18 C 1.380519 6.096162 7.851183 6.853553 4.404325 19 C 6.839932 4.975055 4.704404 14.190931 3.854749 20 C 6.787092 4.591567 4.962802 13.499305 3.842117 21 C 6.101904 2.198843 1.322344 12.511305 3.526343 22 C 2.315465 6.488618 7.944106 7.754055 4.758690 23 C 7.361021 5.161393 5.024911 14.435325 4.321017 24 C 2.460003 6.873162 8.790582 5.378658 5.526022 25 C 6.532515 1.322068 1.355386 12.104484 4.073453 26 C 3.740065 8.065535 9.895535 4.822457 6.813391 27 C 2.839526 6.704017 8.802507 4.823947 5.588860 28 C 4.877684 8.958770 10.877655 3.500227 7.919065 29 C 4.224012 7.750931 9.890386 3.500728 6.889464 30 C 5.069978 8.817326 10.874632 2.586724 7.951112 31 C 6.473798 9.977157 12.060364 1.148864 9.281123 32 H 3.328229 4.935087 5.915078 10.930465 2.141148 33 H 3.034496 2.719870 4.204827 9.480924 2.159192 34 H 3.996154 3.302240 3.914648 11.058918 2.200421 35 H 2.746422 5.335763 7.093380 9.252988 2.809013 36 H 4.029630 5.490969 6.787714 11.007431 2.767692 37 H 3.213520 6.409269 7.849661 10.069675 3.494155 38 H 3.795477 2.055495 4.153726 9.728307 1.936757 39 H 5.211662 3.579176 4.909297 11.434424 2.723678 40 H 7.583095 5.778496 5.186073 15.041871 4.715451 41 H 7.523355 5.206414 5.607584 13.898269 4.717709 42 H 6.401511 3.226226 2.154575 13.068145 3.915897 43 H 3.358243 7.318217 8.670682 7.718259 5.769006 44 H 7.265792 2.101878 2.150593 12.353387 4.911924 45 H 4.093574 8.452399 10.123810 5.627277 7.097794 46 H 2.465163 5.945265 8.104962 5.644237 4.806445 47 H 5.843084 9.912825 11.769227 3.480517 8.899898 48 H 4.859000 7.904305 10.106807 3.480847 7.224793 11 12 13 14 15 11 C 0.000000 12 C 2.543511 0.000000 13 C 2.521083 2.530038 0.000000 14 C 1.530744 3.901806 3.060759 0.000000 15 C 1.507405 2.888497 3.861063 2.489315 0.000000 16 C 3.167822 3.064867 1.393501 3.843715 4.493678 17 C 3.547737 3.660867 1.395459 3.582705 4.887976 18 C 3.670677 4.423190 5.879692 4.268340 2.216311 19 C 4.441568 4.372709 2.449506 4.857100 5.828881 20 C 4.722223 4.816323 2.436655 4.643027 6.144033 21 C 4.798471 2.528281 3.431205 6.003410 5.393301 22 C 3.914226 4.502743 6.160664 4.777468 2.434875 23 C 5.056855 5.074596 2.789212 5.163894 6.512326 24 C 4.938952 5.571265 7.018693 5.308662 3.584811 25 C 5.598970 3.473332 4.012754 6.516257 6.179178 26 C 6.159564 6.713325 8.315445 6.569338 4.720847 27 C 5.221339 5.827182 7.023734 5.354099 4.125240 28 C 7.353750 7.853533 9.420390 7.641460 5.971408 29 C 6.584578 7.108490 8.297564 6.620773 5.510963 30 C 7.535331 8.025065 9.411930 7.662896 6.300470 31 C 8.918903 9.363171 10.720275 8.974098 7.720426 32 H 1.095116 2.807911 2.642685 2.159882 2.117399 33 H 2.858924 1.092782 3.454900 4.187748 2.640960 34 H 2.721752 1.089933 2.897160 4.203937 3.031967 35 H 2.159675 4.169923 3.512246 1.090453 2.734834 36 H 2.170118 4.239332 2.691442 1.092358 3.443183 37 H 2.162460 4.697620 4.010299 1.092029 2.723209 38 H 3.226664 2.447634 2.689458 3.764617 3.747127 39 H 3.732982 3.916422 2.133017 3.574315 4.906665 40 H 5.160118 5.044542 3.426019 5.649631 6.479617 41 H 5.603160 5.735837 3.423529 5.338932 6.998358 42 H 4.941890 2.861245 3.750096 6.229886 5.528015 43 H 4.949125 5.360144 7.157176 5.826502 3.494478 44 H 6.458745 4.456399 4.800730 7.243738 7.036939 45 H 6.336057 6.880736 8.581875 6.867506 4.840830 46 H 4.574404 5.221338 6.172649 4.606736 3.723360 47 H 8.291992 8.760148 10.408173 8.612526 6.867245 48 H 7.055343 7.548259 8.549298 6.958122 6.148316 16 17 18 19 20 16 C 0.000000 17 C 2.373097 0.000000 18 C 6.633630 6.766854 0.000000 19 C 1.383835 2.789404 7.990930 0.000000 20 C 2.755851 1.392027 8.106162 2.427807 0.000000 21 C 3.401725 4.185776 6.868226 4.129117 4.805622 22 C 6.650681 7.245672 1.368317 8.006303 8.519944 23 C 2.362509 2.386246 8.616712 1.386723 1.385421 24 C 7.910014 7.744723 1.475064 9.257171 9.115772 25 C 4.536004 4.157451 7.381679 5.133534 4.790555 26 C 9.124445 9.105014 2.508348 10.486081 10.472233 27 C 8.098234 7.514607 2.483848 9.393888 8.886466 28 C 10.320097 10.098767 3.779057 11.673028 11.477270 29 C 9.421433 8.685586 3.763279 10.698702 10.044735 30 C 10.452764 9.911219 4.266853 11.769269 11.283699 31 C 11.806555 11.136562 5.704696 13.107549 12.497610 32 H 2.766112 3.844997 4.315244 3.985476 4.809678 33 H 4.122963 4.470738 3.657185 5.449125 5.722402 34 H 2.941688 4.209858 4.678608 4.229722 5.209697 35 H 4.554929 3.776672 4.066538 5.571882 4.936746 36 H 3.385427 2.955973 5.333690 4.160628 3.801875 37 H 4.576454 4.588039 4.290322 5.533844 5.539160 38 H 3.965418 2.857078 4.912721 5.016313 4.171200 39 H 3.354546 1.083654 6.545654 3.873017 2.148831 40 H 2.153661 3.872014 8.655876 1.082656 3.413028 41 H 3.838873 2.167468 8.869159 3.400127 1.083191 42 H 3.332620 4.691842 7.093958 3.994471 5.202689 43 H 7.566098 8.280561 2.213383 8.913224 9.543276 44 H 5.410968 4.678022 8.122143 5.881201 5.194811 45 H 9.247790 9.496908 2.735820 10.613054 10.839233 46 H 7.329331 6.549494 2.671905 8.579798 7.910043 47 H 11.256206 11.132191 4.655724 12.618219 12.509526 48 H 9.761011 8.769615 4.633416 10.982350 10.093592 21 22 23 24 25 21 C 0.000000 22 C 6.834013 0.000000 23 C 4.757106 8.824987 0.000000 24 C 7.933477 2.537246 9.767607 0.000000 25 C 2.090776 7.697090 5.222046 8.160432 0.000000 26 C 9.012378 3.023481 11.071269 1.401225 9.319706 27 C 8.104985 3.767247 9.712491 1.400755 7.985274 28 C 10.089629 4.405485 12.173412 2.421832 10.194560 29 C 9.285627 4.948745 10.946863 2.421700 8.986317 30 C 10.212476 5.204388 12.116720 2.791934 10.042428 31 C 11.475151 6.618121 13.393368 4.229794 11.161649 32 H 4.771203 4.231421 4.837670 5.696775 5.926306 33 H 3.246547 3.813085 6.102313 4.690613 3.887640 34 H 2.643427 4.441042 5.188280 5.970440 4.134349 35 H 6.320535 4.866831 5.698628 4.856179 6.510300 36 H 5.985005 5.799238 4.304733 6.371125 6.461445 37 H 6.875987 4.680835 5.931170 5.328593 7.536333 38 H 3.770915 5.615914 5.062253 5.617459 3.252468 39 H 4.680782 7.214908 3.372753 7.352228 4.241953 40 H 4.581060 8.523204 2.162813 9.986057 5.831635 41 H 5.642542 9.387614 2.141175 9.780238 5.305374 42 H 1.081180 6.859062 4.879753 8.273497 3.151692 43 H 7.553050 1.079867 9.795459 2.942275 8.481926 44 H 3.134989 8.546191 5.756921 8.772161 1.080450 45 H 9.152789 2.727402 11.316780 2.161807 9.681643 46 H 7.464249 4.030537 8.801156 2.146215 7.230181 47 H 10.961536 5.069719 13.168312 3.406368 11.127997 48 H 9.618907 5.891144 11.098543 3.406500 9.095885 26 27 28 29 30 26 C 0.000000 27 C 2.416401 0.000000 28 C 1.385708 2.791308 0.000000 29 C 2.790467 1.386779 2.428151 0.000000 30 C 2.407530 2.408028 1.400187 1.399137 0.000000 31 C 3.721545 3.722675 2.455473 2.455473 1.437860 32 H 6.806801 6.149167 8.076090 7.528087 8.390408 33 H 5.786468 4.975123 6.886963 6.218881 7.072132 34 H 6.998441 6.441378 8.231559 7.762479 8.567468 35 H 6.179989 4.648136 7.118337 5.831309 6.968144 36 H 7.650594 6.337853 8.705813 7.572492 8.670939 37 H 6.464752 5.523347 7.555757 6.763763 7.685188 38 H 6.953066 5.265180 7.815792 6.354379 7.554591 39 H 8.742394 6.943043 9.628150 8.022019 9.307581 40 H 11.156856 10.229470 12.392230 11.561182 12.576729 41 H 11.161316 9.420307 12.092539 10.499437 11.791187 42 H 9.283353 8.605606 10.440330 9.841170 10.692975 43 H 2.916660 4.305513 4.248095 5.303994 5.278962 44 H 9.937606 8.453527 10.711468 9.345563 10.439842 45 H 1.084560 3.403864 2.134018 3.874904 3.386257 46 H 3.394077 1.083579 3.874800 2.149067 3.394965 47 H 2.149445 3.875383 1.084110 3.408708 2.156477 48 H 3.874644 2.150666 3.408600 1.084207 2.155024 31 32 33 34 35 31 C 0.000000 32 H 9.799290 0.000000 33 H 8.398004 3.330235 0.000000 34 H 9.946346 2.563545 1.782828 0.000000 35 H 8.216078 3.061731 4.264787 4.697884 0.000000 36 H 9.954387 2.504406 4.745793 4.522965 1.777703 37 H 8.996812 2.488828 4.908307 4.832361 1.774780 38 H 8.735072 4.038604 2.563187 3.505166 3.448087 39 H 10.464197 4.298411 4.512594 4.669727 3.444518 40 H 13.941530 4.520908 6.127650 4.696281 6.458471 41 H 12.940899 5.783744 6.577166 6.217249 5.487997 42 H 12.002424 4.679082 3.638118 2.535558 6.705929 43 H 6.621115 5.167859 4.627745 5.202678 5.929477 44 H 11.470890 6.866697 4.776947 5.186102 7.124771 45 H 4.587323 6.828918 5.987431 6.999810 6.639279 46 H 4.601616 5.586483 4.476014 5.943757 3.801560 47 H 2.673535 8.952749 7.779826 9.070453 8.135136 48 H 2.673039 8.063380 6.707812 8.304645 6.056567 36 37 38 39 40 36 H 0.000000 37 H 1.774223 0.000000 38 H 3.961245 4.799706 0.000000 39 H 3.088950 4.628923 2.395324 0.000000 40 H 4.981331 6.203757 5.991675 4.955607 0.000000 41 H 4.457908 6.228147 4.731076 2.502823 4.297044 42 H 6.205485 6.991921 4.581592 5.344502 4.209229 43 H 6.844001 5.658532 6.593540 8.269648 9.364012 44 H 7.148344 8.297677 3.770206 4.604386 6.607860 45 H 7.954787 6.670170 7.471426 9.246472 11.196005 46 H 5.516116 4.926685 4.348493 5.921395 9.466877 47 H 9.688522 8.464544 8.848622 10.687682 13.300377 48 H 7.824146 7.183009 6.449902 8.000829 11.901364 41 42 43 44 45 41 H 0.000000 42 H 6.125764 0.000000 43 H 10.429804 7.509912 0.000000 44 H 5.510325 4.167959 9.334110 0.000000 45 H 11.600086 9.302250 2.265921 10.378659 0.000000 46 H 8.398066 8.031138 4.774560 7.667538 4.294825 47 H 13.145856 11.265846 4.704327 11.654981 2.461830 48 H 10.443513 10.264399 6.324222 9.341232 4.959047 46 47 48 46 H 0.000000 47 H 4.958893 0.000000 48 H 2.485689 4.301022 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2893659 0.0617583 0.0598720 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3108.1439771199 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : TetraHydroFuran, Eps= 7.425700 Eps(inf)= 1.974025 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-44069.chk" B after Tr= -0.000429 -0.000140 0.000226 Rot= 1.000000 0.000005 0.000012 0.000010 Ang= 0.00 deg. ExpMin= 1.17D-01 ExpMax= 2.19D+04 ExpMxC= 3.30D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 1009 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 1009 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= 41314563. Iteration 1 A*A^-1 deviation from unit magnitude is 4.66D-15 for 1666. Iteration 1 A*A^-1 deviation from orthogonality is 3.11D-15 for 3680 241. Iteration 1 A^-1*A deviation from unit magnitude is 4.66D-15 for 1666. Iteration 1 A^-1*A deviation from orthogonality is 2.53D-15 for 1344 232. Error on total polarization charges = 0.00945 SCF Done: E(RM062X) = -1794.87981399 A.U. after 10 cycles NFock= 10 Conv=0.79D-08 -V/T= 2.0070 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000021099 -0.000005746 -0.000004972 2 9 0.000000112 -0.000004026 -0.000000873 3 9 -0.000002112 0.000001868 0.000000060 4 8 0.000000368 0.000003798 -0.000000449 5 7 0.000038424 0.000037052 0.000042658 6 7 -0.000002942 0.000002291 0.000005008 7 7 -0.000009532 -0.000006180 -0.000001502 8 7 -0.000002974 -0.000002011 0.000002277 9 7 0.020419340 0.005837659 -0.009568594 10 6 0.000007517 -0.000002376 -0.000004749 11 6 0.000004321 0.000006282 -0.000002318 12 6 -0.000008579 -0.000021758 -0.000014175 13 6 -0.000005831 0.000021737 0.000012494 14 6 0.000009834 0.000004456 -0.000003511 15 6 -0.000013890 -0.000027664 0.000023964 16 6 -0.000000786 0.000006598 0.000001620 17 6 0.000001799 -0.000010960 -0.000001690 18 6 -0.000001009 -0.000028889 0.000020565 19 6 0.000000092 -0.000003032 -0.000000570 20 6 -0.000001758 0.000005828 0.000001473 21 6 -0.000021782 -0.000027078 -0.000020842 22 6 0.000002007 0.000024275 -0.000014145 23 6 0.000002078 -0.000002569 -0.000000137 24 6 0.000055486 0.000015385 -0.000031174 25 6 -0.000001303 -0.000000410 0.000004429 26 6 -0.000093671 -0.000021911 -0.000001310 27 6 -0.000059131 -0.000022802 0.000066282 28 6 0.000006998 0.000079350 -0.000239103 29 6 0.000211092 -0.000009315 0.000139800 30 6 -0.000510719 -0.000144892 0.000233992 31 6 -0.019981817 -0.005705845 0.009362252 32 1 -0.000016770 -0.000002125 -0.000016403 33 1 -0.000000975 0.000001327 0.000000465 34 1 0.000006738 -0.000005220 0.000001287 35 1 -0.000004611 0.000004450 -0.000004345 36 1 -0.000001656 -0.000004478 0.000000535 37 1 0.000005239 0.000002377 -0.000004380 38 1 -0.000007376 -0.000002068 -0.000003373 39 1 0.000000421 0.000000349 0.000000630 40 1 -0.000000299 0.000000977 0.000000268 41 1 -0.000000254 0.000000698 0.000000226 42 1 0.000010750 0.000008689 0.000013040 43 1 0.000000876 -0.000005463 -0.000005200 44 1 -0.000000386 0.000001178 0.000005854 45 1 -0.000010712 -0.000004140 0.000004517 46 1 -0.000008067 0.000000674 0.000005560 47 1 0.000006253 -0.000003770 0.000000164 48 1 0.000000296 0.000007431 -0.000005609 ------------------------------------------------------------------- Cartesian Forces: Max 0.020419340 RMS 0.002716421 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.023292867 RMS 0.001445042 Search for a local minimum. Step number 120 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 63 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 -1 0 0 0 -1 0 0 -1 ITU= 0 -1 -1 0 0 -1 0 -1 0 0 -1 -1 0 -1 0 0 -1 -1 0 0 ITU= -1 0 -1 -1 0 0 -1 0 0 -1 -1 -1 0 -1 0 0 -1 -1 0 -1 Use linear search instead of GDIIS. Skip linear search -- no minimum in search direction. Steepest descent instead of Quadratic search. Steepest descent step scaled to max of 0.05000. Iteration 1 RMS(Cart)= 0.00313597 RMS(Int)= 0.00000013 Iteration 2 RMS(Cart)= 0.00000034 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29791 -0.00001 0.00000 -0.00003 -0.00003 3.29788 R2 3.24210 0.00002 0.00000 0.00005 0.00005 3.24215 R3 2.55464 -0.00000 0.00000 -0.00000 -0.00000 2.55464 R4 2.53213 0.00000 0.00000 0.00000 0.00000 2.53214 R5 2.65868 0.00000 0.00000 0.00000 0.00000 2.65868 R6 1.83933 -0.00000 0.00000 -0.00000 -0.00000 1.83933 R7 2.54912 -0.00000 0.00000 -0.00000 -0.00000 2.54912 R8 2.74123 0.00000 0.00000 0.00001 0.00001 2.74124 R9 2.53554 -0.00000 0.00000 -0.00000 -0.00000 2.53554 R10 2.44878 0.00001 0.00000 0.00003 0.00003 2.44881 R11 2.60880 0.00001 0.00000 0.00002 0.00002 2.60883 R12 2.49835 0.00000 0.00000 0.00000 0.00000 2.49835 R13 2.49887 0.00000 0.00000 0.00000 0.00000 2.49887 R14 2.56131 -0.00000 0.00000 -0.00000 -0.00000 2.56131 R15 2.17104 0.02329 0.00000 0.05000 0.05000 2.22104 R16 2.93982 0.00000 0.00000 0.00000 0.00000 2.93982 R17 2.92470 -0.00000 0.00000 -0.00000 -0.00000 2.92470 R18 2.89469 0.00000 0.00000 0.00000 0.00000 2.89469 R19 2.89269 -0.00000 0.00000 -0.00000 -0.00000 2.89269 R20 2.84858 0.00000 0.00000 0.00000 0.00000 2.84859 R21 2.06947 0.00000 0.00000 0.00000 0.00000 2.06947 R22 2.06506 -0.00000 0.00000 -0.00000 -0.00000 2.06506 R23 2.05968 -0.00000 0.00000 -0.00000 -0.00000 2.05967 R24 2.63334 0.00000 0.00000 0.00000 0.00000 2.63334 R25 2.63704 -0.00000 0.00000 -0.00000 -0.00000 2.63704 R26 2.06066 -0.00000 0.00000 -0.00000 -0.00000 2.06066 R27 2.06426 0.00000 0.00000 0.00000 0.00000 2.06426 R28 2.06364 0.00000 0.00000 0.00000 0.00000 2.06364 R29 2.61507 0.00000 0.00000 0.00000 0.00000 2.61507 R30 2.63055 0.00000 0.00000 0.00000 0.00000 2.63055 R31 2.04781 0.00000 0.00000 0.00000 0.00000 2.04781 R32 2.58574 -0.00001 0.00000 -0.00002 -0.00002 2.58573 R33 2.78747 0.00004 0.00000 0.00010 0.00010 2.78756 R34 2.62053 -0.00000 0.00000 -0.00000 -0.00000 2.62053 R35 2.04592 0.00000 0.00000 0.00000 0.00000 2.04592 R36 2.61807 -0.00000 0.00000 -0.00000 -0.00000 2.61807 R37 2.04693 0.00000 0.00000 0.00000 0.00000 2.04693 R38 2.04314 -0.00000 0.00000 -0.00000 -0.00000 2.04313 R39 2.04065 -0.00000 0.00000 -0.00001 -0.00001 2.04065 R40 2.64793 -0.00007 0.00000 -0.00015 -0.00015 2.64778 R41 2.64704 -0.00007 0.00000 -0.00015 -0.00015 2.64690 R42 2.04175 0.00000 0.00000 0.00000 0.00000 2.04175 R43 2.61861 0.00009 0.00000 0.00019 0.00019 2.61880 R44 2.04952 0.00001 0.00000 0.00002 0.00002 2.04954 R45 2.62063 0.00009 0.00000 0.00019 0.00019 2.62082 R46 2.04767 0.00000 0.00000 0.00001 0.00001 2.04767 R47 2.64597 -0.00017 0.00000 -0.00037 -0.00037 2.64560 R48 2.04867 0.00001 0.00000 0.00001 0.00001 2.04868 R49 2.64399 -0.00018 0.00000 -0.00038 -0.00038 2.64361 R50 2.04885 0.00001 0.00000 0.00001 0.00001 2.04887 R51 2.71716 0.00050 0.00000 0.00107 0.00107 2.71823 A1 1.56070 -0.00000 0.00000 -0.00001 -0.00001 1.56069 A2 1.87649 -0.00000 0.00000 -0.00000 -0.00000 1.87649 A3 2.09764 0.00000 0.00000 0.00000 0.00000 2.09765 A4 1.91308 -0.00000 0.00000 -0.00000 -0.00000 1.91308 A5 2.26408 -0.00000 0.00000 -0.00000 -0.00000 2.26408 A6 1.95077 0.00001 0.00000 0.00003 0.00003 1.95079 A7 1.79292 0.00000 0.00000 0.00000 0.00000 1.79292 A8 1.79177 -0.00000 0.00000 -0.00000 -0.00000 1.79177 A9 1.87135 0.00000 0.00000 0.00000 0.00000 1.87136 A10 1.90148 0.00000 0.00000 0.00000 0.00000 1.90148 A11 1.92970 -0.00000 0.00000 -0.00000 -0.00000 1.92969 A12 1.92141 -0.00000 0.00000 -0.00000 -0.00000 1.92140 A13 1.91077 -0.00000 0.00000 -0.00000 -0.00000 1.91077 A14 1.92832 0.00000 0.00000 0.00000 0.00000 1.92833 A15 1.94037 -0.00000 0.00000 -0.00000 -0.00000 1.94036 A16 1.94835 0.00000 0.00000 0.00000 0.00000 1.94835 A17 1.85796 -0.00000 0.00000 -0.00000 -0.00000 1.85796 A18 1.92052 0.00000 0.00000 0.00000 0.00000 1.92052 A19 1.91224 -0.00000 0.00000 -0.00000 -0.00000 1.91224 A20 1.88228 -0.00000 0.00000 -0.00000 -0.00000 1.88228 A21 1.92775 0.00000 0.00000 0.00000 0.00000 1.92775 A22 1.89943 0.00000 0.00000 0.00000 0.00000 1.89943 A23 1.87786 0.00000 0.00000 0.00000 0.00000 1.87786 A24 1.89346 -0.00000 0.00000 -0.00000 -0.00000 1.89346 A25 1.95309 0.00000 0.00000 0.00000 0.00000 1.95309 A26 1.91166 -0.00000 0.00000 -0.00000 -0.00000 1.91166 A27 2.13271 0.00000 0.00000 0.00000 0.00000 2.13272 A28 2.11512 -0.00000 0.00000 -0.00000 -0.00000 2.11512 A29 2.03535 -0.00000 0.00000 -0.00000 -0.00000 2.03535 A30 1.91672 -0.00000 0.00000 -0.00000 -0.00000 1.91672 A31 1.92917 0.00000 0.00000 0.00000 0.00000 1.92917 A32 1.91893 -0.00000 0.00000 -0.00000 -0.00000 1.91893 A33 1.90342 -0.00000 0.00000 -0.00000 -0.00000 1.90342 A34 1.89924 0.00000 0.00000 0.00000 0.00000 1.89924 A35 1.89593 -0.00000 0.00000 -0.00000 -0.00000 1.89593 A36 1.98864 -0.00000 0.00000 -0.00001 -0.00001 1.98863 A37 2.11412 0.00000 0.00000 0.00000 0.00000 2.11412 A38 2.18043 0.00000 0.00000 0.00001 0.00001 2.18044 A39 2.07462 0.00000 0.00000 0.00000 0.00000 2.07462 A40 2.04852 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-0.00000 -0.00429 D121 0.00270 -0.00000 0.00000 -0.00000 -0.00000 0.00270 D122 3.14118 0.00000 0.00000 0.00000 0.00000 3.14118 D123 -3.14041 -0.00000 0.00000 -0.00000 -0.00000 -3.14041 D124 -0.00193 -0.00000 0.00000 -0.00000 -0.00000 -0.00193 Item Value Threshold Converged? Maximum Force 0.023293 0.000002 NO RMS Force 0.001445 0.000001 NO Maximum Displacement 0.044354 0.000006 NO RMS Displacement 0.003136 0.000004 NO Predicted change in Energy=-7.328938D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.754792 -1.549547 2.613776 2 9 0 -3.556666 -0.925379 1.740195 3 9 0 -6.938516 -0.986867 -1.492924 4 8 0 -0.783945 0.307897 -1.220830 5 7 0 -2.204065 2.003370 0.787474 6 7 0 1.568526 -1.037912 0.239698 7 7 0 -1.993153 2.744076 -0.320001 8 7 0 -3.829198 3.466173 0.770078 9 7 0 8.710611 0.780162 -1.741446 10 6 0 -1.507041 -0.179526 -0.116767 11 6 0 -0.867736 -1.538536 0.288870 12 6 0 -1.388341 0.832521 1.048138 13 6 0 -2.976636 -0.397500 -0.489874 14 6 0 -0.780477 -2.487894 -0.908745 15 6 0 0.497651 -1.350178 0.899211 16 6 0 -3.935284 -0.764857 0.452405 17 6 0 -3.420260 -0.236829 -1.803148 18 6 0 2.667608 -0.931961 1.068348 19 6 0 -5.270515 -0.969052 0.151634 20 6 0 -4.751800 -0.432664 -2.158661 21 6 0 -3.307664 2.436686 1.415645 22 6 0 2.413469 -1.171622 2.391316 23 6 0 -5.652171 -0.795496 -1.170189 24 6 0 3.972463 -0.574243 0.480681 25 6 0 -2.991576 3.610011 -0.285748 26 6 0 5.155599 -0.655207 1.226897 27 6 0 4.033416 -0.144449 -0.851032 28 6 0 6.372583 -0.306827 0.662941 29 6 0 5.246234 0.204757 -1.425976 30 6 0 6.419246 0.125399 -0.667841 31 6 0 7.680194 0.485758 -1.258795 32 1 0 -1.520380 -1.972288 1.053850 33 1 0 -0.343798 1.142187 1.133046 34 1 0 -1.719472 0.404273 1.994135 35 1 0 -0.119405 -2.066869 -1.666906 36 1 0 -1.769234 -2.645635 -1.345466 37 1 0 -0.381636 -3.453385 -0.590498 38 1 0 -1.022157 1.244498 -1.336630 39 1 0 -2.694138 0.040452 -2.558243 40 1 0 -5.981162 -1.249948 0.918590 41 1 0 -5.093435 -0.308911 -3.179089 42 1 0 -3.677753 1.980879 2.323514 43 1 0 3.092261 -1.140287 3.230581 44 1 0 -3.111822 4.369059 -1.045195 45 1 0 5.132290 -1.004001 2.253584 46 1 0 3.116868 -0.086371 -1.426111 47 1 0 7.286378 -0.372501 1.242574 48 1 0 5.290847 0.539401 -2.456288 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.443130 0.000000 3 F 8.738912 4.679076 0.000000 4 O 4.530122 4.239884 6.295172 0.000000 5 N 4.971261 3.363744 6.046218 2.987416 0.000000 6 N 2.561284 5.341512 8.681840 3.078712 4.876669 7 N 5.881620 4.489307 6.304942 2.865073 1.348937 8 N 7.040571 4.505677 5.883757 4.817882 2.186585 9 N 9.364323 12.865332 15.750534 9.520539 11.270396 10 C 3.801146 2.864536 5.660965 1.406913 2.463438 11 C 2.835120 3.116513 6.350866 2.386531 3.818308 12 C 3.566299 2.875898 6.369585 2.405980 1.450600 13 C 4.988328 2.363959 4.129159 2.416562 2.827129 14 C 3.955464 4.143134 6.365202 2.813158 5.007516 15 C 1.745166 4.162355 7.819904 2.980985 4.307904 16 C 5.223416 1.351858 3.585108 3.725782 3.282143 17 C 6.217998 3.612200 3.610668 2.754265 3.634411 18 C 2.535473 6.260432 9.941869 4.323286 5.694581 19 C 6.534787 2.337244 2.342460 4.862465 4.317719 20 C 7.371983 4.107577 2.352036 4.143891 4.594010 21 C 5.816281 3.386859 5.776121 4.225151 1.341750 22 C 1.715671 6.010583 10.128232 5.045793 5.828766 23 C 7.479048 3.588641 1.339950 4.991960 4.853404 24 C 3.981798 7.641823 11.095713 5.128033 6.699829 25 C 7.004538 4.999353 6.177935 4.080682 2.086450 26 C 4.700041 8.731554 12.400607 6.495931 7.837461 27 C 4.972783 8.058143 11.022930 4.852663 6.797353 28 C 6.075334 10.006651 13.501687 7.425790 8.883209 29 C 6.290487 9.422998 12.243062 6.034549 7.977551 30 C 6.757255 10.316084 13.429360 7.226691 8.944619 31 C 8.191487 11.715472 14.694561 8.466093 10.207298 32 H 2.790786 2.390303 6.067397 3.303899 4.042800 33 H 3.262651 3.868589 7.410728 2.535843 2.078858 34 H 3.212997 2.282048 6.429096 3.349701 2.061061 35 H 4.399554 4.972534 6.906298 2.506014 5.190051 36 H 4.821588 3.959229 5.430905 3.116036 5.133396 37 H 3.896593 4.680146 7.063340 3.834894 5.915761 38 H 5.154604 4.538607 6.325087 0.973333 2.546490 39 H 6.416619 4.489249 4.495001 2.347134 3.909865 40 H 6.952445 2.580419 2.607899 5.832243 4.986755 41 H 8.324555 5.190476 2.589807 4.773566 5.424824 42 H 5.674118 2.966691 5.831405 4.871895 2.128774 43 H 2.451877 6.817306 11.088351 6.077604 6.625890 44 H 7.960444 5.998946 6.597726 4.684324 3.127168 45 H 4.426042 8.704465 12.638868 6.985304 8.063242 46 H 4.903159 7.434076 10.095846 3.926057 6.130196 47 H 6.776964 10.868528 14.498552 8.465306 9.793895 48 H 7.116533 9.901239 12.361832 6.203471 8.296922 6 7 8 9 10 6 N 0.000000 7 N 5.225157 0.000000 8 N 7.050072 2.254054 0.000000 9 N 7.631494 10.974882 13.067870 0.000000 10 C 3.212944 2.970700 4.412485 10.390428 0.000000 11 C 2.487652 4.469682 5.835146 10.061971 1.555687 12 C 3.590983 2.427272 3.601558 10.477278 1.547686 13 C 4.647677 3.296300 4.152386 11.812919 1.531806 14 C 2.989847 5.402843 6.896670 10.072454 2.546309 15 C 1.295854 4.945048 6.475765 8.886175 2.534054 16 C 5.514683 4.084249 4.244264 12.927440 2.561822 17 C 5.450040 3.622452 4.527797 12.173582 2.550994 18 C 1.380531 6.096184 7.851180 6.880711 4.404356 19 C 6.839954 4.975024 4.704369 14.216728 3.854753 20 C 6.787119 4.591567 4.962825 13.523370 3.842118 21 C 6.101878 2.198840 1.322345 12.535957 3.526343 22 C 2.315441 6.488625 7.944083 7.780949 4.758691 23 C 7.361047 5.161376 5.024907 14.460239 4.321020 24 C 2.460076 6.873202 8.790599 5.405766 5.526094 25 C 6.532520 1.322068 1.355385 12.127171 4.073449 26 C 3.740069 8.065525 9.895506 4.848654 6.813405 27 C 2.839658 6.704111 8.802573 4.850143 5.589011 28 C 4.877764 8.958779 10.877653 3.525478 7.919130 29 C 4.224243 7.751132 9.890549 3.525978 6.889733 30 C 5.070149 8.817421 10.874695 2.613751 7.951270 31 C 6.474530 9.977724 12.060900 1.175323 9.281817 32 H 3.328249 4.935086 5.915067 10.957319 2.141148 33 H 3.034450 2.719884 4.204839 9.506634 2.159188 34 H 3.996108 3.302243 3.914651 11.085237 2.200421 35 H 2.746453 5.335754 7.093377 9.277948 2.809008 36 H 4.029660 5.490965 6.787722 11.032680 2.767696 37 H 3.213544 6.409265 7.849658 10.095372 3.494154 38 H 3.795504 2.055505 4.153738 9.752243 1.936756 39 H 5.211684 3.579203 4.909343 11.457863 2.723674 40 H 7.583116 5.778456 5.186020 15.068023 4.715456 41 H 7.523382 5.206425 5.607626 13.921371 4.717709 42 H 6.401471 3.226224 2.154576 13.093402 3.915904 43 H 3.358218 7.318220 8.670648 7.744355 5.769001 44 H 7.265807 2.101879 2.150593 12.374767 4.911916 45 H 4.093568 8.452418 10.123810 5.652246 7.097820 46 H 2.465302 5.945353 8.105038 5.669240 4.806620 47 H 5.843146 9.912840 11.769227 3.501635 8.899959 48 H 4.859211 7.904491 10.106961 3.501964 7.225061 11 12 13 14 15 11 C 0.000000 12 C 2.543507 0.000000 13 C 2.521084 2.530043 0.000000 14 C 1.530744 3.901800 3.060770 0.000000 15 C 1.507407 2.888481 3.861065 2.489320 0.000000 16 C 3.167834 3.064870 1.393502 3.843747 4.493679 17 C 3.547726 3.660880 1.395459 3.582695 4.887977 18 C 3.670719 4.423181 5.879727 4.268385 2.216354 19 C 4.441577 4.372718 2.449507 4.857131 5.828882 20 C 4.722215 4.816338 2.436656 4.643024 6.144034 21 C 4.798465 2.528282 3.431209 6.003412 5.393280 22 C 3.914232 4.502719 6.160662 4.777475 2.434875 23 C 5.056855 5.074609 2.789214 5.163910 6.512327 24 C 4.939046 5.571284 7.018774 5.308766 3.584907 25 C 5.598966 3.473337 4.012734 6.516251 6.179183 26 C 6.159605 6.713303 8.315465 6.569376 4.720894 27 C 5.221509 5.827244 7.023909 5.354310 4.125381 28 C 7.353859 7.853561 9.420461 7.641564 5.971534 29 C 6.584861 7.108650 8.297866 6.621113 5.511202 30 C 7.535521 8.025149 9.412103 7.663116 6.300656 31 C 8.919649 9.363787 10.720980 8.974859 7.721176 32 H 1.095116 2.807921 2.642673 2.159881 2.117401 33 H 2.858919 1.092782 3.454901 4.187730 2.640946 34 H 2.721744 1.089933 2.897172 4.203933 3.031929 35 H 2.159675 4.169907 3.512259 1.090452 2.734842 36 H 2.170120 4.239338 2.691462 1.092360 3.443189 37 H 2.162459 4.697613 4.010309 1.092029 2.723207 38 H 3.226666 2.447639 2.689450 3.764604 3.747151 39 H 3.732962 3.916436 2.133016 3.574280 4.906665 40 H 5.160131 5.044548 3.426021 5.649672 6.479618 41 H 5.603147 5.735855 3.423530 5.338918 6.998358 42 H 4.941887 2.861244 3.750120 6.229898 5.527981 43 H 4.949125 5.360114 7.157166 5.826505 3.494473 44 H 6.458740 4.456403 4.800702 7.243728 7.036951 45 H 6.336098 6.880737 8.581905 6.867538 4.840872 46 H 4.574605 5.221415 6.172854 4.606981 3.723523 47 H 8.292090 8.760173 10.408240 8.612619 6.867354 48 H 7.055626 7.548409 8.549610 6.958475 6.148545 16 17 18 19 20 16 C 0.000000 17 C 2.373096 0.000000 18 C 6.633663 6.766892 0.000000 19 C 1.383836 2.789403 7.990966 0.000000 20 C 2.755851 1.392028 8.106202 2.427806 0.000000 21 C 3.401707 4.185809 6.868208 4.129111 4.805660 22 C 6.650676 7.245672 1.368308 8.006299 8.519943 23 C 2.362510 2.386247 8.616751 1.386723 1.385421 24 C 7.910094 7.744809 1.475114 9.257256 9.115862 25 C 4.535958 4.157457 7.381697 5.133486 4.790554 26 C 9.124473 9.105030 2.508352 10.486112 10.472253 27 C 8.098397 7.514809 2.483874 9.394064 8.886675 28 C 10.320185 10.098824 3.779151 11.673118 11.477333 29 C 9.421716 8.685929 3.763389 10.699004 10.045089 30 C 10.452932 9.911408 4.266984 11.769446 11.283894 31 C 11.807267 11.137258 5.705396 13.108266 12.498309 32 H 2.766113 3.844970 4.315291 3.985471 4.809651 33 H 4.122967 4.470743 3.657163 5.449132 5.722410 34 H 2.941703 4.209875 4.678576 4.229744 5.209721 35 H 4.554958 3.776671 4.066580 5.571913 4.936753 36 H 3.385474 2.955960 5.333737 4.160673 3.801871 37 H 4.576488 4.588026 4.290365 5.533878 5.539154 38 H 3.965408 2.857073 4.912765 5.016301 4.171192 39 H 3.354545 1.083654 6.545691 3.873016 2.148832 40 H 2.153662 3.872014 8.655909 1.082656 3.413027 41 H 3.838873 2.167469 8.869200 3.400127 1.083191 42 H 3.332631 4.691894 7.093919 3.994501 5.202755 43 H 7.566081 8.280555 2.213364 8.913206 9.543267 44 H 5.410913 4.678016 8.122172 5.881138 5.194793 45 H 9.247829 9.496933 2.735806 10.613094 10.839261 46 H 7.329529 6.549720 2.671925 8.580011 7.910277 47 H 11.256287 11.132247 4.655791 12.618303 12.509586 48 H 9.761305 8.769977 4.633503 10.982670 10.093971 21 22 23 24 25 21 C 0.000000 22 C 6.833973 0.000000 23 C 4.757126 8.824984 0.000000 24 C 7.933480 2.537292 9.767697 0.000000 25 C 2.090776 7.697091 5.222020 8.160468 0.000000 26 C 9.012339 3.023546 11.071296 1.401144 9.319692 27 C 8.105032 3.767245 9.712689 1.400678 7.985364 28 C 10.089629 4.405647 12.173490 2.421839 10.194562 29 C 9.285768 4.948807 10.947198 2.421709 8.986511 30 C 10.212529 5.204513 12.116910 2.792015 10.042514 31 C 11.475704 6.618807 13.394081 4.230443 11.162189 32 H 4.771198 4.231436 4.837652 5.696875 5.926297 33 H 3.246551 3.813067 6.102322 4.690610 3.887655 34 H 2.643427 4.440991 5.188305 5.970440 4.134352 35 H 6.320532 4.866835 5.698650 4.856279 6.510294 36 H 5.985022 5.799247 4.304757 6.371229 6.461441 37 H 6.875986 4.680840 5.931185 5.328701 7.536326 38 H 3.770925 5.615937 5.062243 5.617532 3.252478 39 H 4.680827 7.214909 3.372753 7.352311 4.241987 40 H 4.581040 8.523197 2.162813 9.986140 5.831574 41 H 5.642593 9.387614 2.141175 9.780328 5.305391 42 H 1.081180 6.858998 4.879810 8.273481 3.151691 43 H 7.552997 1.079864 9.795445 2.942298 8.481920 44 H 3.134989 8.546203 5.756876 8.772207 1.080450 45 H 9.152776 2.727463 11.316815 2.161730 9.681659 46 H 7.464315 4.030545 8.801386 2.146140 7.230266 47 H 10.961533 5.069856 13.168386 3.406349 11.128006 48 H 9.619041 5.891194 11.098903 3.406483 9.096066 26 27 28 29 30 26 C 0.000000 27 C 2.416186 0.000000 28 C 1.385808 2.791089 0.000000 29 C 2.790249 1.386878 2.427747 0.000000 30 C 2.407526 2.408020 1.399992 1.398937 0.000000 31 C 3.722102 3.723227 2.455831 2.455824 1.438428 32 H 6.806861 6.149328 8.076227 7.528355 8.390601 33 H 5.786433 4.975139 6.886974 6.218989 7.072186 34 H 6.998411 6.441412 8.231591 7.762604 8.567532 35 H 6.180012 4.648363 7.118415 5.831673 6.968366 36 H 7.650632 6.338072 8.705912 7.572847 8.671160 37 H 6.464804 5.523551 7.555885 6.764092 7.685419 38 H 6.953073 5.265340 7.815822 6.354665 7.554743 39 H 8.742402 6.943252 9.628190 8.022376 9.307771 40 H 11.156891 10.229637 12.392330 11.561469 12.576902 41 H 11.161332 9.420526 12.092591 10.499810 11.791387 42 H 9.283299 8.605631 10.440323 9.841282 10.693007 43 H 2.916748 4.305466 4.248288 5.303987 5.279062 44 H 9.937601 8.453631 10.711469 9.345774 10.439938 45 H 1.084568 3.403674 2.134133 3.874693 3.386226 46 H 3.393885 1.083582 3.874586 2.149176 3.394926 47 H 2.149508 3.875171 1.084117 3.408310 2.156272 48 H 3.874433 2.150728 3.408202 1.084214 2.154814 31 32 33 34 35 31 C 0.000000 32 H 9.800045 0.000000 33 H 8.398586 3.330250 0.000000 34 H 9.946955 2.563555 1.782826 0.000000 35 H 8.216824 3.061730 4.264753 4.697869 0.000000 36 H 9.955141 2.504405 4.745786 4.522980 1.777704 37 H 8.997586 2.488829 4.908290 4.832355 1.774780 38 H 8.735712 4.038605 2.563190 3.505171 3.448071 39 H 10.464876 4.298377 4.512598 4.669742 3.444493 40 H 13.942250 4.520912 6.127656 4.696302 6.458509 41 H 12.941585 5.783711 6.577176 6.217274 5.487995 42 H 12.002970 4.679084 3.638114 2.535555 6.705934 43 H 6.621756 5.167866 4.627725 5.202618 5.929480 44 H 11.471410 6.866684 4.776965 5.186105 7.124763 45 H 4.587810 6.828980 5.987426 6.999800 6.639295 46 H 4.602095 5.586677 4.476030 5.943820 3.801817 47 H 2.673676 8.952873 7.779837 9.070477 8.135206 48 H 2.673172 8.063651 6.707898 8.304763 6.056946 36 37 38 39 40 36 H 0.000000 37 H 1.774223 0.000000 38 H 3.961229 4.799696 0.000000 39 H 3.088906 4.628886 2.395326 0.000000 40 H 4.981388 6.203803 5.991662 4.955606 0.000000 41 H 4.457888 6.228128 4.731071 2.502825 4.297043 42 H 6.205520 6.991929 4.581605 5.344559 4.209245 43 H 6.844006 5.658535 6.593562 8.269646 9.363991 44 H 7.148330 8.297668 3.770214 4.604412 6.607783 45 H 7.954820 6.670207 7.471453 9.246488 11.196049 46 H 5.516369 4.926922 4.348648 5.921621 9.467084 47 H 9.688612 8.464658 8.848657 10.687724 13.300470 48 H 7.824521 7.183353 6.450179 8.001208 11.901671 41 42 43 44 45 41 H 0.000000 42 H 6.125841 0.000000 43 H 10.429797 7.509829 0.000000 44 H 5.510326 4.167959 9.334120 0.000000 45 H 11.600110 9.302218 2.266014 10.378685 0.000000 46 H 8.398305 8.031194 4.774529 7.667628 4.294663 47 H 13.145909 11.265833 4.704497 11.654992 2.461916 48 H 10.443916 10.264509 6.324209 9.341430 4.958844 46 47 48 46 H 0.000000 47 H 4.958686 0.000000 48 H 2.485768 4.300615 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2892206 0.0617115 0.0598245 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3107.2703180280 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : TetraHydroFuran, Eps= 7.425700 Eps(inf)= 1.974025 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-44069.chk" B after Tr= 0.000427 0.000149 -0.000217 Rot= 1.000000 -0.000007 -0.000012 -0.000010 Ang= -0.00 deg. ExpMin= 1.17D-01 ExpMax= 2.19D+04 ExpMxC= 3.30D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 1009 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 1009 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= 41336832. Iteration 1 A*A^-1 deviation from unit magnitude is 3.66D-15 for 239. Iteration 1 A*A^-1 deviation from orthogonality is 2.19D-15 for 2831 2651. Iteration 1 A^-1*A deviation from unit magnitude is 3.89D-15 for 239. Iteration 1 A^-1*A deviation from orthogonality is 2.06D-15 for 2628 2173. Error on total polarization charges = 0.00946 SCF Done: E(RM062X) = -1794.87932431 A.U. after 10 cycles NFock= 10 Conv=0.84D-08 -V/T= 2.0070 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000037430 0.000007227 0.000003454 2 9 0.000002395 -0.000004265 -0.000000412 3 9 0.000002596 0.000002404 0.000001304 4 8 0.000003838 -0.000001945 0.000004534 5 7 0.000039900 0.000033247 0.000043058 6 7 0.000001925 0.000012698 -0.000011268 7 7 -0.000007258 -0.000006463 -0.000004269 8 7 -0.000000768 -0.000005922 0.000004514 9 7 -0.035994817 -0.010280425 0.016861291 10 6 0.000005801 0.000004448 -0.000006790 11 6 0.000000580 0.000005183 -0.000004602 12 6 -0.000011274 -0.000017510 -0.000015229 13 6 -0.000006709 0.000018174 0.000014045 14 6 0.000014464 0.000000817 -0.000003985 15 6 0.000018278 -0.000016937 -0.000010492 16 6 -0.000002843 0.000006781 0.000000999 17 6 0.000002134 -0.000010981 -0.000003205 18 6 0.000018447 -0.000018019 -0.000045113 19 6 0.000001293 -0.000002748 0.000000013 20 6 -0.000000154 0.000006234 0.000001068 21 6 -0.000025093 -0.000024031 -0.000018517 22 6 -0.000014661 0.000010456 0.000029266 23 6 -0.000001993 -0.000002978 -0.000000699 24 6 -0.000101240 -0.000024345 0.000044020 25 6 0.000000088 -0.000001098 0.000003661 26 6 0.000168514 0.000018910 -0.000007514 27 6 0.000102381 0.000053125 -0.000116106 28 6 -0.000012653 -0.000134880 0.000419083 29 6 -0.000374222 0.000031978 -0.000245216 30 6 0.000900111 0.000255530 -0.000415935 31 6 0.035220967 0.010066495 -0.016500326 32 1 -0.000015272 -0.000001854 -0.000015721 33 1 -0.000000379 0.000003707 0.000000344 34 1 0.000004995 -0.000004956 0.000002061 35 1 -0.000005066 0.000004781 -0.000005009 36 1 -0.000000178 -0.000002539 0.000003193 37 1 0.000004705 0.000002218 -0.000005131 38 1 -0.000008228 0.000000874 -0.000003727 39 1 -0.000000292 0.000000441 0.000000117 40 1 -0.000000107 0.000000939 0.000000323 41 1 0.000000074 0.000000869 0.000000420 42 1 0.000010035 0.000008451 0.000012925 43 1 0.000002536 -0.000007113 0.000002815 44 1 -0.000000257 0.000001032 0.000005823 45 1 0.000019194 0.000005506 -0.000012051 46 1 0.000012881 0.000007538 -0.000010423 47 1 -0.000009181 -0.000003458 -0.000007710 48 1 -0.000002916 0.000002403 0.000011119 ------------------------------------------------------------------- Cartesian Forces: Max 0.035994817 RMS 0.004788048 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.041056868 RMS 0.002547075 Search for a local minimum. Step number 121 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 63 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 -1 0 0 0 -1 0 0 ITU= -1 0 -1 -1 0 0 -1 0 -1 0 0 -1 -1 0 -1 0 0 -1 -1 0 ITU= 0 -1 0 -1 -1 0 0 -1 0 0 -1 -1 -1 0 -1 0 0 -1 -1 0 Use linear search instead of GDIIS. Skip linear search -- no minimum in search direction. Steepest descent instead of Quadratic search. Steepest descent step scaled to max of 0.05000. Iteration 1 RMS(Cart)= 0.00313986 RMS(Int)= 0.00000015 Iteration 2 RMS(Cart)= 0.00000030 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29788 0.00002 0.00000 0.00002 0.00002 3.29791 R2 3.24215 -0.00004 0.00000 -0.00005 -0.00005 3.24210 R3 2.55464 0.00000 0.00000 0.00000 0.00000 2.55464 R4 2.53214 -0.00000 0.00000 -0.00000 -0.00000 2.53213 R5 2.65868 -0.00000 0.00000 -0.00000 -0.00000 2.65868 R6 1.83933 0.00000 0.00000 0.00000 0.00000 1.83933 R7 2.54912 0.00000 0.00000 0.00000 0.00000 2.54912 R8 2.74124 -0.00000 0.00000 -0.00001 -0.00001 2.74123 R9 2.53554 0.00000 0.00000 0.00000 0.00000 2.53554 R10 2.44881 -0.00002 0.00000 -0.00003 -0.00003 2.44878 R11 2.60883 -0.00002 0.00000 -0.00002 -0.00002 2.60880 R12 2.49835 -0.00000 0.00000 -0.00000 -0.00000 2.49835 R13 2.49887 -0.00000 0.00000 -0.00000 -0.00000 2.49887 R14 2.56131 0.00000 0.00000 0.00000 0.00000 2.56131 R15 2.22104 -0.04106 0.00000 -0.05000 -0.05000 2.17104 R16 2.93982 0.00000 0.00000 0.00000 0.00000 2.93982 R17 2.92470 0.00000 0.00000 0.00000 0.00000 2.92470 R18 2.89469 -0.00000 0.00000 -0.00000 -0.00000 2.89469 R19 2.89269 0.00000 0.00000 0.00000 0.00000 2.89269 R20 2.84859 -0.00000 0.00000 -0.00001 -0.00001 2.84858 R21 2.06947 -0.00000 0.00000 -0.00000 -0.00000 2.06947 R22 2.06506 0.00000 0.00000 0.00000 0.00000 2.06506 R23 2.05967 0.00000 0.00000 0.00000 0.00000 2.05967 R24 2.63334 -0.00000 0.00000 -0.00000 -0.00000 2.63334 R25 2.63704 0.00000 0.00000 0.00000 0.00000 2.63704 R26 2.06066 0.00000 0.00000 0.00000 0.00000 2.06066 R27 2.06426 -0.00000 0.00000 -0.00000 -0.00000 2.06426 R28 2.06364 -0.00000 0.00000 -0.00000 -0.00000 2.06364 R29 2.61507 -0.00000 0.00000 -0.00000 -0.00000 2.61507 R30 2.63055 -0.00000 0.00000 -0.00000 -0.00000 2.63055 R31 2.04781 -0.00000 0.00000 -0.00000 -0.00000 2.04781 R32 2.58573 0.00001 0.00000 0.00002 0.00002 2.58574 R33 2.78756 -0.00008 0.00000 -0.00010 -0.00010 2.78747 R34 2.62053 0.00000 0.00000 0.00000 0.00000 2.62053 R35 2.04592 -0.00000 0.00000 -0.00000 -0.00000 2.04592 R36 2.61807 0.00000 0.00000 0.00000 0.00000 2.61807 R37 2.04693 -0.00000 0.00000 -0.00000 -0.00000 2.04693 R38 2.04313 0.00000 0.00000 0.00000 0.00000 2.04313 R39 2.04065 0.00000 0.00000 0.00001 0.00001 2.04065 R40 2.64778 0.00013 0.00000 0.00015 0.00015 2.64793 R41 2.64690 0.00012 0.00000 0.00015 0.00015 2.64704 R42 2.04175 -0.00000 0.00000 -0.00000 -0.00000 2.04175 R43 2.61880 -0.00016 0.00000 -0.00019 -0.00019 2.61861 R44 2.04954 -0.00001 0.00000 -0.00002 -0.00002 2.04952 R45 2.62082 -0.00015 0.00000 -0.00019 -0.00019 2.62063 R46 2.04767 -0.00001 0.00000 -0.00001 -0.00001 2.04767 R47 2.64560 0.00030 0.00000 0.00037 0.00037 2.64597 R48 2.04868 -0.00001 0.00000 -0.00001 -0.00001 2.04867 R49 2.64361 0.00031 0.00000 0.00038 0.00038 2.64399 R50 2.04887 -0.00001 0.00000 -0.00001 -0.00001 2.04885 R51 2.71823 -0.00088 0.00000 -0.00107 -0.00107 2.71716 A1 1.56069 0.00000 0.00000 0.00001 0.00001 1.56070 A2 1.87649 -0.00000 0.00000 -0.00000 -0.00000 1.87649 A3 2.09765 -0.00000 0.00000 -0.00000 -0.00000 2.09764 A4 1.91308 0.00000 0.00000 0.00000 0.00000 1.91308 A5 2.26408 0.00000 0.00000 0.00000 0.00000 2.26408 A6 1.95079 -0.00002 0.00000 -0.00003 -0.00003 1.95077 A7 1.79292 -0.00000 0.00000 -0.00000 -0.00000 1.79292 A8 1.79177 0.00000 0.00000 0.00000 0.00000 1.79177 A9 1.87136 -0.00000 0.00000 -0.00000 -0.00000 1.87136 A10 1.90148 -0.00000 0.00000 -0.00000 -0.00000 1.90148 A11 1.92969 0.00000 0.00000 0.00000 0.00000 1.92970 A12 1.92140 0.00000 0.00000 0.00000 0.00000 1.92140 A13 1.91077 -0.00000 0.00000 -0.00000 -0.00000 1.91076 A14 1.92833 0.00000 0.00000 0.00000 0.00000 1.92833 A15 1.94036 0.00000 0.00000 0.00000 0.00000 1.94037 A16 1.94835 -0.00000 0.00000 -0.00000 -0.00000 1.94835 A17 1.85796 0.00000 0.00000 0.00000 0.00000 1.85796 A18 1.92052 -0.00000 0.00000 -0.00000 -0.00000 1.92052 A19 1.91224 -0.00000 0.00000 -0.00000 -0.00000 1.91224 A20 1.88228 0.00000 0.00000 0.00000 0.00000 1.88228 A21 1.92775 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0.00001 2.10986 A59 2.25185 0.00001 0.00000 0.00002 0.00002 2.25186 A60 2.06681 -0.00000 0.00000 -0.00000 -0.00000 2.06681 A61 2.08225 -0.00000 0.00000 -0.00000 -0.00000 2.08225 A62 2.13413 0.00000 0.00000 0.00000 0.00000 2.13413 A63 2.11854 -0.00004 0.00000 -0.00004 -0.00004 2.11849 A64 2.08481 -0.00006 0.00000 -0.00007 -0.00007 2.08474 A65 2.07984 0.00009 0.00000 0.00011 0.00011 2.07995 A66 2.00136 0.00000 0.00000 0.00000 0.00000 2.00136 A67 2.12467 -0.00000 0.00000 -0.00000 -0.00000 2.12467 A68 2.15715 0.00000 0.00000 0.00000 0.00000 2.15715 A69 2.10631 0.00001 0.00000 0.00001 0.00001 2.10632 A70 2.09970 0.00001 0.00000 0.00002 0.00002 2.09972 A71 2.07711 -0.00002 0.00000 -0.00003 -0.00003 2.07708 A72 2.10536 0.00001 0.00000 0.00001 0.00001 2.10537 A73 2.07628 0.00001 0.00000 0.00001 0.00001 2.07629 A74 2.10155 -0.00002 0.00000 -0.00003 -0.00003 2.10152 A75 2.08716 -0.00009 0.00000 -0.00011 -0.00011 2.08704 A76 2.10296 0.00004 0.00000 0.00005 0.00005 2.10302 A77 2.09305 0.00005 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3.13970 -0.00000 0.00000 -0.00000 -0.00000 3.13970 D30 -0.92600 0.00001 0.00000 0.00001 0.00001 -0.92598 D31 1.22586 0.00001 0.00000 0.00001 0.00001 1.22587 D32 -3.00753 0.00001 0.00000 0.00001 0.00001 -3.00752 D33 -2.99210 0.00001 0.00000 0.00002 0.00002 -2.99209 D34 -0.84024 0.00001 0.00000 0.00001 0.00001 -0.84023 D35 1.20955 0.00001 0.00000 0.00001 0.00001 1.20956 D36 1.16803 0.00001 0.00000 0.00001 0.00001 1.16805 D37 -2.96330 0.00001 0.00000 0.00001 0.00001 -2.96328 D38 -0.91350 0.00001 0.00000 0.00001 0.00001 -0.91349 D39 1.29059 0.00000 0.00000 0.00000 0.00000 1.29059 D40 -0.78989 0.00000 0.00000 0.00001 0.00001 -0.78988 D41 -2.90093 0.00000 0.00000 0.00001 0.00001 -2.90092 D42 -2.94512 0.00000 0.00000 0.00000 0.00000 -2.94511 D43 1.25760 0.00000 0.00000 0.00000 0.00000 1.25760 D44 -0.85345 0.00000 0.00000 0.00000 0.00000 -0.85344 D45 -0.83255 0.00000 0.00000 0.00000 0.00000 -0.83255 D46 -2.91302 0.00000 0.00000 0.00000 0.00000 -2.91302 D47 1.25912 0.00000 0.00000 0.00000 0.00000 1.25912 D48 -3.04210 0.00001 0.00000 0.00001 0.00001 -3.04210 D49 0.10074 0.00001 0.00000 0.00001 0.00001 0.10075 D50 1.18316 0.00001 0.00000 0.00001 0.00001 1.18317 D51 -1.95719 0.00001 0.00000 0.00001 0.00001 -1.95717 D52 -0.93572 0.00001 0.00000 0.00001 0.00001 -0.93571 D53 2.20712 0.00001 0.00000 0.00001 0.00001 2.20713 D54 1.10765 -0.00000 0.00000 -0.00001 -0.00001 1.10765 D55 -0.99325 -0.00000 0.00000 -0.00001 -0.00001 -0.99325 D56 -3.08626 -0.00000 0.00000 -0.00000 -0.00000 -3.08626 D57 -1.06005 -0.00000 0.00000 -0.00000 -0.00000 -1.06006 D58 3.12223 -0.00000 0.00000 -0.00000 -0.00000 3.12222 D59 1.02922 -0.00000 0.00000 -0.00000 -0.00000 1.02922 D60 -3.12673 -0.00000 0.00000 -0.00000 -0.00000 -3.12674 D61 1.05555 -0.00000 0.00000 -0.00000 -0.00000 1.05555 D62 -1.03746 -0.00000 0.00000 -0.00000 -0.00000 -1.03746 D63 1.85870 0.00000 0.00000 0.00000 0.00000 1.85871 D64 -1.28523 0.00001 0.00000 0.00001 0.00001 -1.28522 D65 -2.26140 0.00000 0.00000 0.00000 0.00000 -2.26140 D66 0.87785 0.00001 0.00000 0.00001 0.00001 0.87786 D67 -0.17638 0.00000 0.00000 0.00000 0.00000 -0.17637 D68 2.96287 0.00001 0.00000 0.00001 0.00001 2.96289 D69 0.00784 0.00000 0.00000 0.00000 0.00000 0.00785 D70 3.14066 0.00000 0.00000 0.00000 0.00000 3.14067 D71 -3.13494 -0.00000 0.00000 -0.00000 -0.00000 -3.13494 D72 -0.00212 -0.00000 0.00000 -0.00000 -0.00000 -0.00212 D73 3.14026 -0.00000 0.00000 -0.00000 -0.00000 3.14026 D74 0.00770 -0.00000 0.00000 -0.00000 -0.00000 0.00770 D75 -0.00015 0.00000 0.00000 0.00000 0.00000 -0.00015 D76 -3.13272 0.00000 0.00000 0.00000 0.00000 -3.13271 D77 3.13577 0.00000 0.00000 0.00000 0.00000 3.13577 D78 -0.00400 0.00000 0.00000 0.00000 0.00000 -0.00399 D79 0.00283 0.00000 0.00000 0.00000 0.00000 0.00283 D80 -3.13694 0.00000 0.00000 0.00000 0.00000 -3.13693 D81 0.00154 -0.00000 0.00000 -0.00000 -0.00000 0.00154 D82 -3.13982 0.00000 0.00000 0.00000 0.00000 -3.13982 D83 3.13395 -0.00000 0.00000 -0.00000 -0.00000 3.13394 D84 -0.00741 -0.00000 0.00000 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0.00001 0.02060 D103 0.00788 0.00000 0.00000 0.00000 0.00000 0.00788 D104 -3.12083 -0.00000 0.00000 -0.00000 -0.00000 -3.12083 D105 3.13555 -0.00001 0.00000 -0.00001 -0.00001 3.13554 D106 -0.00352 -0.00000 0.00000 -0.00000 -0.00000 -0.00353 D107 -0.00620 -0.00000 0.00000 -0.00000 -0.00000 -0.00621 D108 3.13791 0.00000 0.00000 0.00000 0.00000 3.13791 D109 -0.00430 0.00000 0.00000 0.00000 0.00000 -0.00429 D110 -3.13950 0.00000 0.00000 0.00000 0.00000 -3.13950 D111 3.12458 0.00000 0.00000 0.00000 0.00000 3.12459 D112 -0.01062 0.00000 0.00000 0.00000 0.00000 -0.01062 D113 0.00097 0.00000 0.00000 0.00000 0.00000 0.00098 D114 -3.13909 0.00000 0.00000 0.00001 0.00001 -3.13908 D115 3.14001 -0.00000 0.00000 -0.00000 -0.00000 3.14001 D116 -0.00005 -0.00000 0.00000 -0.00000 -0.00000 -0.00005 D117 -0.00104 -0.00000 0.00000 -0.00000 -0.00000 -0.00105 D118 -3.13953 -0.00000 0.00000 -0.00000 -0.00000 -3.13953 D119 3.13420 -0.00000 0.00000 -0.00000 -0.00000 3.13420 D120 -0.00429 -0.00000 0.00000 -0.00000 -0.00000 -0.00429 D121 0.00270 -0.00000 0.00000 -0.00000 -0.00000 0.00270 D122 3.14118 0.00000 0.00000 0.00000 0.00000 3.14118 D123 -3.14041 -0.00000 0.00000 -0.00000 -0.00000 -3.14042 D124 -0.00193 0.00000 0.00000 0.00000 0.00000 -0.00193 Item Value Threshold Converged? Maximum Force 0.041057 0.000002 NO RMS Force 0.002547 0.000001 NO Maximum Displacement 0.044452 0.000006 NO RMS Displacement 0.003140 0.000004 NO Predicted change in Energy=-1.969732D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.755572 -1.549411 2.613467 2 9 0 -3.555937 -0.925352 1.740192 3 9 0 -6.938033 -0.986998 -1.492666 4 8 0 -0.783491 0.308000 -1.221045 5 7 0 -2.203523 2.003420 0.787361 6 7 0 1.569110 -1.037712 0.239330 7 7 0 -1.992729 2.744120 -0.320142 8 7 0 -3.828721 3.466149 0.770073 9 7 0 8.687088 0.774031 -1.731138 10 6 0 -1.506488 -0.179447 -0.116930 11 6 0 -0.867107 -1.538437 0.288655 12 6 0 -1.387736 0.832605 1.047966 13 6 0 -2.976102 -0.397475 -0.489926 14 6 0 -0.779885 -2.487784 -0.908972 15 6 0 0.498310 -1.350032 0.898908 16 6 0 -3.934663 -0.764857 0.452430 17 6 0 -3.419830 -0.236836 -1.803169 18 6 0 2.668216 -0.931729 1.067924 19 6 0 -5.269909 -0.969105 0.151765 20 6 0 -4.751390 -0.432724 -2.158578 21 6 0 -3.307094 2.436694 1.415612 22 6 0 2.414196 -1.171416 2.390918 23 6 0 -5.651672 -0.795578 -1.170032 24 6 0 3.972965 -0.573940 0.480191 25 6 0 -2.991187 3.610011 -0.285821 26 6 0 5.156196 -0.654883 1.226411 27 6 0 4.033710 -0.144091 -0.851595 28 6 0 6.373068 -0.306459 0.662487 29 6 0 5.246327 0.205202 -1.426670 30 6 0 6.419541 0.125862 -0.668476 31 6 0 7.679921 0.486175 -1.259286 32 1 0 -1.519687 -1.972220 1.053672 33 1 0 -0.343198 1.142311 1.132792 34 1 0 -1.718777 0.404347 1.993990 35 1 0 -0.118882 -2.066725 -1.667174 36 1 0 -1.768665 -2.645561 -1.345627 37 1 0 -0.380983 -3.453260 -0.590759 38 1 0 -1.021749 1.244593 -1.336830 39 1 0 -2.693776 0.040461 -2.558323 40 1 0 -5.980488 -1.250017 0.918778 41 1 0 -5.093107 -0.308997 -3.178981 42 1 0 -3.677090 1.980887 2.323519 43 1 0 3.093044 -1.140058 3.230141 44 1 0 -3.111525 4.369044 -1.045268 45 1 0 5.132951 -1.003706 2.253082 46 1 0 3.117089 -0.086065 -1.426558 47 1 0 7.286901 -0.372099 1.242051 48 1 0 5.290819 0.539877 -2.456969 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.443104 0.000000 3 F 8.738890 4.679075 0.000000 4 O 4.530140 4.239875 6.295172 0.000000 5 N 4.971269 3.363721 6.046214 2.987413 0.000000 6 N 2.561290 5.341472 8.681812 3.078695 4.876636 7 N 5.881635 4.489279 6.304925 2.865059 1.348938 8 N 7.040574 4.505644 5.883734 4.817871 2.186583 9 N 9.337179 12.838602 15.725854 9.495748 11.245428 10 C 3.801155 2.864528 5.660960 1.406912 2.463435 11 C 2.835129 3.116511 6.350853 2.386528 3.818307 12 C 3.566309 2.875880 6.369581 2.405978 1.450597 13 C 4.988326 2.363957 4.129155 2.416562 2.827126 14 C 3.955471 4.143154 6.365205 2.813149 5.007514 15 C 1.745178 4.162335 7.819886 2.980987 4.307898 16 C 5.223400 1.351859 3.585105 3.725779 3.282131 17 C 6.217999 3.612200 3.610665 2.754270 3.634418 18 C 2.535437 6.260357 9.941815 4.323260 5.694528 19 C 6.534765 2.337245 2.342458 4.862463 4.317709 20 C 7.371976 4.107578 2.352034 4.143895 4.594015 21 C 5.816283 3.386832 5.776112 4.225148 1.341751 22 C 1.715646 6.010531 10.128199 5.045805 5.828748 23 C 7.479031 3.588642 1.339948 4.991961 4.853401 24 C 3.981712 7.641693 11.095614 5.127952 6.699712 25 C 7.004549 4.999319 6.177909 4.080667 2.086449 26 C 4.699957 8.731460 12.400567 6.495927 7.837398 27 C 4.972702 8.057945 11.022731 4.852453 6.797136 28 C 6.075156 10.006479 13.501601 7.425738 8.883077 29 C 6.290330 9.422687 12.242725 6.034198 7.977204 30 C 6.757088 10.315857 13.429167 7.226491 8.944380 31 C 8.190754 11.714683 14.693852 8.465374 10.206531 32 H 2.790793 2.390305 6.067370 3.303895 4.042804 33 H 3.262677 3.868573 7.410724 2.535839 2.078856 34 H 3.212993 2.282033 6.429094 3.349700 2.061059 35 H 4.399565 4.972548 6.906308 2.506005 5.190044 36 H 4.821591 3.959260 5.430913 3.116025 5.133397 37 H 3.896597 4.680169 7.063341 3.834886 5.915761 38 H 5.154626 4.538594 6.325085 0.973334 2.546487 39 H 6.416627 4.489248 4.494999 2.347143 3.909879 40 H 6.952417 2.580421 2.607898 5.832241 4.986741 41 H 8.324549 5.190477 2.589806 4.773572 5.424835 42 H 5.674113 2.966677 5.831411 4.871898 2.128776 43 H 2.451863 6.817257 11.088320 6.077618 6.625877 44 H 7.960458 5.998910 6.597690 4.684306 3.127167 45 H 4.425960 8.704366 12.638812 6.985300 8.063188 46 H 4.903055 7.433841 10.095620 3.925818 6.129952 47 H 6.776807 10.868366 14.498466 8.465258 9.793773 48 H 7.116383 9.900917 12.361474 6.203105 8.296554 6 7 8 9 10 6 N 0.000000 7 N 5.225128 0.000000 8 N 7.050038 2.254054 0.000000 9 N 7.604654 10.951285 13.044119 0.000000 10 C 3.212918 2.970686 4.412472 10.364544 0.000000 11 C 2.487631 4.469671 5.835136 10.035422 1.555687 12 C 3.590949 2.427267 3.601553 10.451264 1.547687 13 C 4.647652 3.296281 4.152367 11.787410 1.531805 14 C 2.989830 5.402826 6.896659 10.046839 2.546311 15 C 1.295839 4.945042 6.475754 8.859169 2.534050 16 C 5.514651 4.084225 4.244235 12.901346 2.561817 17 C 5.450021 3.622442 4.527788 12.149259 2.550995 18 C 1.380519 6.096146 7.851129 6.853553 4.404311 19 C 6.839923 4.975002 4.704339 14.190898 3.854749 20 C 6.787097 4.591557 4.962814 13.499320 3.842117 21 C 6.101844 2.198842 1.322344 12.511071 3.526339 22 C 2.315465 6.488625 7.944065 7.754049 4.758683 23 C 7.361020 5.161360 5.024885 14.435322 4.321017 24 C 2.460004 6.873105 8.790487 5.378657 5.525992 25 C 6.532489 1.322068 1.355386 12.104290 4.073432 26 C 3.740064 8.065493 9.895448 4.822457 6.813367 27 C 2.839530 6.703892 8.802355 4.823948 5.588808 28 C 4.877685 8.958692 10.877530 3.500227 7.919030 29 C 4.224016 7.750771 9.890195 3.500729 6.889404 30 C 5.069980 8.817194 10.874457 2.586724 7.951060 31 C 6.473801 9.976998 12.060158 1.148864 9.281064 32 H 3.328231 4.935078 5.915059 10.930476 2.141148 33 H 3.034419 2.719883 4.204838 9.480706 2.159188 34 H 3.996068 3.302240 3.914648 11.058719 2.200424 35 H 2.746442 5.335732 7.093362 9.253058 2.809009 36 H 4.029641 5.490946 6.787711 11.007497 2.767697 37 H 3.213531 6.409250 7.849648 10.069775 3.494156 38 H 3.795490 2.055491 4.153727 9.728228 1.936755 39 H 5.211670 3.579203 4.909344 11.434439 2.723676 40 H 7.583083 5.778431 5.185984 15.041828 4.715451 41 H 7.523364 5.206421 5.607622 13.898308 4.717708 42 H 6.401436 3.226226 2.154574 13.067885 3.915909 43 H 3.358243 7.318226 8.670635 7.718248 5.768999 44 H 7.265779 2.101878 2.150593 12.353210 4.911897 45 H 4.093571 8.452397 10.123759 5.627277 7.097783 46 H 2.465169 5.945112 8.104795 5.644237 4.806383 47 H 5.843084 9.912760 11.769111 3.480516 8.899867 48 H 4.859006 7.904100 10.106576 3.480848 7.224721 11 12 13 14 15 11 C 0.000000 12 C 2.543511 0.000000 13 C 2.521080 2.530043 0.000000 14 C 1.530744 3.901803 3.060777 0.000000 15 C 1.507404 2.888476 3.861057 2.489316 0.000000 16 C 3.167831 3.064863 1.393501 3.843763 4.493665 17 C 3.547716 3.660885 1.395459 3.582689 4.887970 18 C 3.670675 4.423123 5.879681 4.268351 2.216311 19 C 4.441570 4.372711 2.449506 4.857145 5.828866 20 C 4.722204 4.816341 2.436655 4.643020 6.144023 21 C 4.798462 2.528280 3.431203 6.003412 5.393272 22 C 3.914225 4.502700 6.160646 4.777474 2.434875 23 C 5.056844 5.074607 2.789212 5.163915 6.512312 24 C 4.938951 5.571163 7.018675 5.308687 3.584811 25 C 5.598951 3.473331 4.012709 6.516231 6.179174 26 C 6.159564 6.713234 8.315428 6.569357 4.720847 27 C 5.221338 5.827035 7.023708 5.354146 4.125240 28 C 7.353751 7.853416 9.420367 7.641492 5.971409 29 C 6.584579 7.108323 8.297532 6.620832 5.510964 30 C 7.535332 8.024914 9.411901 7.662945 6.300471 31 C 8.918905 9.363004 10.720242 8.974156 7.720428 32 H 1.095116 2.807933 2.642662 2.159881 2.117399 33 H 2.858926 1.092782 3.454901 4.187730 2.640949 34 H 2.721749 1.089933 2.897175 4.203942 3.031917 35 H 2.159675 4.169904 3.512267 1.090452 2.734841 36 H 2.170117 4.239343 2.691471 1.092358 3.443183 37 H 2.162460 4.697617 4.010315 1.092029 2.723203 38 H 3.226666 2.447638 2.689448 3.764597 3.747156 39 H 3.732951 3.916446 2.133017 3.574263 4.906661 40 H 5.160126 5.044539 3.426019 5.649690 6.479600 41 H 5.603133 5.735861 3.423529 5.338907 6.998348 42 H 4.941894 2.861245 3.750128 6.229912 5.527974 43 H 4.949125 5.360100 7.157154 5.826508 3.494478 44 H 6.458723 4.456397 4.800672 7.243701 7.036942 45 H 6.336056 6.880677 8.581862 6.867511 4.840829 46 H 4.574403 5.221176 6.172620 4.606795 3.723360 47 H 8.291993 8.760041 10.408152 8.612553 6.867246 48 H 7.055345 7.548070 8.549261 6.958195 6.148318 16 17 18 19 20 16 C 0.000000 17 C 2.373097 0.000000 18 C 6.633603 6.766857 0.000000 19 C 1.383835 2.789404 7.990905 0.000000 20 C 2.755851 1.392027 8.106162 2.427807 0.000000 21 C 3.401690 4.185813 6.868151 4.129094 4.805662 22 C 6.650642 7.245665 1.368317 8.006260 8.519929 23 C 2.362509 2.386246 8.616699 1.386723 1.385421 24 C 7.909981 7.744727 1.475064 9.257145 9.115778 25 C 4.535927 4.157440 7.381657 5.133454 4.790536 26 C 9.124410 9.105018 2.508348 10.486051 10.472238 27 C 8.098197 7.514609 2.483847 9.393865 8.886478 28 C 10.320057 10.098770 3.779057 11.672996 11.477278 29 C 9.421391 8.685587 3.763278 10.698676 10.044749 30 C 10.452720 9.911221 4.266852 11.769239 11.283711 31 C 11.806508 11.136563 5.704696 13.107517 12.497624 32 H 2.766103 3.844951 4.315246 3.985454 4.809626 33 H 4.122961 4.470747 3.657111 5.449126 5.722413 34 H 2.941700 4.209883 4.678504 4.229740 5.209726 35 H 4.554972 3.776672 4.066557 5.571929 4.936757 36 H 3.385499 2.955951 5.333700 4.160696 3.801866 37 H 4.576504 4.588018 4.290334 5.533892 5.539147 38 H 3.965402 2.857079 4.912744 5.016297 4.171197 39 H 3.354545 1.083654 6.545668 3.873017 2.148832 40 H 2.153661 3.872014 8.655843 1.082656 3.413029 41 H 3.838873 2.167469 8.869167 3.400127 1.083191 42 H 3.332630 4.691911 7.093853 3.994501 5.202771 43 H 7.566050 8.280552 2.213383 8.913170 9.543257 44 H 5.410878 4.677991 8.122141 5.881100 5.194766 45 H 9.247758 9.496912 2.735819 10.613022 10.839233 46 H 7.329295 6.549495 2.671905 8.579779 7.910056 47 H 11.256166 11.132195 4.655724 12.618186 12.509532 48 H 9.760966 8.769615 4.633416 10.982326 10.093609 21 22 23 24 25 21 C 0.000000 22 C 6.833948 0.000000 23 C 4.757119 8.824956 0.000000 24 C 7.933360 2.537246 9.767599 0.000000 25 C 2.090776 7.697086 5.221993 8.160370 0.000000 26 C 9.012266 3.023483 11.071257 1.401225 9.319658 27 C 8.104819 3.767242 9.712489 1.400755 7.985146 28 C 10.089481 4.405484 12.173402 2.421832 10.194474 29 C 9.285426 4.948739 10.946862 2.421700 8.986150 30 C 10.212287 5.204384 12.116715 2.791934 10.042287 31 C 11.474935 6.618116 13.393365 4.229793 11.161476 32 H 4.771200 4.231424 4.837628 5.696779 5.926285 33 H 3.246551 3.813061 6.102320 4.690487 3.887654 34 H 2.643427 4.440951 5.188306 5.970306 4.134350 35 H 6.320527 4.866845 5.698661 4.856212 6.510270 36 H 5.985025 5.799241 4.304766 6.371149 6.461418 37 H 6.875988 4.680838 5.931188 5.328629 7.536308 38 H 3.770922 5.615952 5.062243 5.617455 3.252462 39 H 4.680839 7.214915 3.372753 7.352244 4.241981 40 H 4.581017 8.523150 2.162813 9.986023 5.831539 41 H 5.642601 9.387605 2.141175 9.780255 5.305380 42 H 1.081180 6.858959 4.879818 8.273351 3.151692 43 H 7.552976 1.079867 9.795419 2.942273 8.481923 44 H 3.134989 8.546208 5.756842 8.772122 1.080450 45 H 9.152709 2.727408 11.316763 2.161807 9.681634 46 H 7.464073 4.030530 8.801158 2.146215 7.230028 47 H 10.961395 5.069720 13.168301 3.406368 11.127924 48 H 9.618676 5.891137 11.098547 3.406499 9.095671 26 27 28 29 30 26 C 0.000000 27 C 2.416401 0.000000 28 C 1.385708 2.791309 0.000000 29 C 2.790467 1.386779 2.428151 0.000000 30 C 2.407530 2.408028 1.400187 1.399137 0.000000 31 C 3.721545 3.722675 2.455473 2.455473 1.437860 32 H 6.806807 6.149171 8.076098 7.528094 8.390416 33 H 5.786364 4.974932 6.886825 6.218666 7.071943 34 H 6.998314 6.441214 8.231409 7.762296 8.567292 35 H 6.180015 4.648194 7.118375 5.831377 6.968200 36 H 7.650613 6.337900 8.705845 7.572551 8.670989 37 H 6.464780 5.523418 7.555805 6.763853 7.685265 38 H 6.953073 5.265127 7.815776 6.354304 7.554539 39 H 8.742412 6.943057 9.628168 8.022032 9.307597 40 H 11.156816 10.229440 12.392188 11.561148 12.576690 41 H 11.161332 9.420334 12.092562 10.499471 11.791217 42 H 9.283203 8.605423 10.440146 9.840952 10.692759 43 H 2.916663 4.305504 4.248092 5.303983 5.278953 44 H 9.937585 8.453418 10.711408 9.345413 10.439722 45 H 1.084560 3.403864 2.134019 3.874905 3.386257 46 H 3.394077 1.083579 3.874801 2.149067 3.394965 47 H 2.149445 3.875383 1.084110 3.408708 2.156477 48 H 3.874644 2.150666 3.408600 1.084207 2.155024 31 32 33 34 35 31 C 0.000000 32 H 9.799300 0.000000 33 H 8.397797 3.330268 0.000000 34 H 9.946156 2.563573 1.782826 0.000000 35 H 8.216143 3.061730 4.264745 4.697870 0.000000 36 H 9.954447 2.504399 4.745787 4.522993 1.777703 37 H 8.996903 2.488831 4.908292 4.832365 1.774780 38 H 8.735003 4.038605 2.563187 3.505171 3.448061 39 H 10.464213 4.298358 4.512607 4.669752 3.444482 40 H 13.941488 4.520898 6.127648 4.696294 6.458528 41 H 12.940934 5.783684 6.577181 6.217281 5.487995 42 H 12.002181 4.679097 3.638114 2.535558 6.705941 43 H 6.621105 5.167861 4.627725 5.202583 5.929492 44 H 11.470737 6.866668 4.776964 5.186102 7.124732 45 H 4.587323 6.828923 5.987375 6.999709 6.639290 46 H 4.601617 5.586485 4.475799 5.943589 3.801634 47 H 2.673535 8.952757 7.779704 9.070309 8.135169 48 H 2.673039 8.063387 6.707568 8.304447 6.056650 36 37 38 39 40 36 H 0.000000 37 H 1.774222 0.000000 38 H 3.961219 4.799690 0.000000 39 H 3.088879 4.628866 2.395339 0.000000 40 H 4.981417 6.203824 5.991655 4.955607 0.000000 41 H 4.457873 6.228113 4.731080 2.502824 4.297044 42 H 6.205540 6.991944 4.581607 5.344580 4.209237 43 H 6.844005 5.658537 6.593580 8.269656 9.363945 44 H 7.148298 8.297643 3.770195 4.604398 6.607743 45 H 7.954791 6.670174 7.471456 9.246489 11.195962 46 H 5.516173 4.926771 4.348412 5.921406 9.466852 47 H 9.688549 8.464585 8.848615 10.687701 13.300333 48 H 7.824220 7.183121 6.449794 8.000840 11.901333 41 42 43 44 45 41 H 0.000000 42 H 6.125861 0.000000 43 H 10.429792 7.509791 0.000000 44 H 5.510305 4.167959 9.334131 0.000000 45 H 11.600095 9.302128 2.265934 10.378678 0.000000 46 H 8.398095 8.030955 4.774550 7.667400 4.294825 47 H 13.145878 11.265665 4.704328 11.654936 2.461831 48 H 10.443553 10.264159 6.324208 9.341028 4.959048 46 47 48 46 H 0.000000 47 H 4.958893 0.000000 48 H 2.485689 4.301022 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2893670 0.0617591 0.0598723 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3108.1492358174 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : TetraHydroFuran, Eps= 7.425700 Eps(inf)= 1.974025 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-44069.chk" B after Tr= -0.000429 -0.000140 0.000226 Rot= 1.000000 0.000005 0.000012 0.000010 Ang= 0.00 deg. ExpMin= 1.17D-01 ExpMax= 2.19D+04 ExpMxC= 3.30D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 1009 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 1009 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= 41314563. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 1082. Iteration 1 A*A^-1 deviation from orthogonality is 2.89D-15 for 2308 1082. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 205. Iteration 1 A^-1*A deviation from orthogonality is 2.55D-15 for 2276 86. Error on total polarization charges = 0.00945 SCF Done: E(RM062X) = -1794.87981401 A.U. after 10 cycles NFock= 10 Conv=0.79D-08 -V/T= 2.0070 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000020961 -0.000006413 -0.000005072 2 9 0.000000122 -0.000004115 -0.000000880 3 9 -0.000002096 0.000001797 0.000000044 4 8 0.000000522 0.000003813 -0.000000338 5 7 0.000036874 0.000035677 0.000041545 6 7 -0.000002827 0.000001753 0.000004929 7 7 -0.000009208 -0.000005935 -0.000001273 8 7 -0.000002994 -0.000002033 0.000002253 9 7 0.020419204 0.005838894 -0.009568109 10 6 0.000007309 -0.000002568 -0.000004686 11 6 0.000004299 0.000005679 -0.000002174 12 6 -0.000007620 -0.000020917 -0.000013916 13 6 -0.000005749 0.000021489 0.000012278 14 6 0.000009604 0.000004237 -0.000003355 15 6 -0.000013975 -0.000026509 0.000023799 16 6 -0.000000802 0.000006677 0.000001615 17 6 0.000001850 -0.000011178 -0.000001709 18 6 -0.000001326 -0.000027589 0.000020658 19 6 0.000000066 -0.000002918 -0.000000554 20 6 -0.000001696 0.000005518 0.000001408 21 6 -0.000020638 -0.000025835 -0.000019703 22 6 0.000002053 0.000024027 -0.000014177 23 6 0.000002015 -0.000002271 -0.000000085 24 6 0.000055552 0.000015468 -0.000030975 25 6 -0.000001357 -0.000000473 0.000004377 26 6 -0.000093652 -0.000022086 -0.000001354 27 6 -0.000059212 -0.000022187 0.000066479 28 6 0.000006980 0.000079472 -0.000239067 29 6 0.000211137 -0.000009669 0.000139685 30 6 -0.000510715 -0.000144915 0.000233986 31 6 -0.019981671 -0.005707139 0.009361758 32 1 -0.000016590 -0.000001946 -0.000016162 33 1 -0.000000971 0.000001274 0.000000451 34 1 0.000006548 -0.000005201 0.000001243 35 1 -0.000004568 0.000004426 -0.000004330 36 1 -0.000001625 -0.000004313 0.000000407 37 1 0.000005179 0.000002360 -0.000004370 38 1 -0.000007383 -0.000002077 -0.000003386 39 1 0.000000342 0.000000698 0.000000682 40 1 -0.000000268 0.000000846 0.000000247 41 1 -0.000000281 0.000000853 0.000000253 42 1 0.000010188 0.000008055 0.000012493 43 1 0.000000874 -0.000005456 -0.000005199 44 1 -0.000000395 0.000001174 0.000005852 45 1 -0.000010666 -0.000004471 0.000004407 46 1 -0.000008033 0.000000426 0.000005482 47 1 0.000006239 -0.000003666 0.000000200 48 1 0.000000320 0.000007267 -0.000005659 ------------------------------------------------------------------- Cartesian Forces: Max 0.020419204 RMS 0.002716419 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.023292859 RMS 0.001445041 Search for a local minimum. Step number 122 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 63 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 -1 0 0 0 -1 0 ITU= 0 -1 0 -1 -1 0 0 -1 0 -1 0 0 -1 -1 0 -1 0 0 -1 -1 ITU= 0 0 -1 0 -1 -1 0 0 -1 0 0 -1 -1 -1 0 -1 0 0 -1 -1 Use linear search instead of GDIIS. Skip linear search -- no minimum in search direction. Steepest descent instead of Quadratic search. Steepest descent step scaled to max of 0.05000. Iteration 1 RMS(Cart)= 0.00313605 RMS(Int)= 0.00000013 Iteration 2 RMS(Cart)= 0.00000033 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29791 -0.00001 0.00000 -0.00003 -0.00003 3.29788 R2 3.24210 0.00002 0.00000 0.00005 0.00005 3.24215 R3 2.55464 -0.00000 0.00000 -0.00000 -0.00000 2.55464 R4 2.53213 0.00000 0.00000 0.00000 0.00000 2.53214 R5 2.65868 0.00000 0.00000 0.00000 0.00000 2.65868 R6 1.83933 -0.00000 0.00000 -0.00000 -0.00000 1.83933 R7 2.54912 -0.00000 0.00000 -0.00000 -0.00000 2.54912 R8 2.74123 0.00000 0.00000 0.00001 0.00001 2.74124 R9 2.53554 -0.00000 0.00000 -0.00000 -0.00000 2.53554 R10 2.44878 0.00001 0.00000 0.00003 0.00003 2.44881 R11 2.60880 0.00001 0.00000 0.00002 0.00002 2.60883 R12 2.49835 0.00000 0.00000 0.00000 0.00000 2.49835 R13 2.49887 0.00000 0.00000 0.00000 0.00000 2.49887 R14 2.56131 -0.00000 0.00000 -0.00000 -0.00000 2.56131 R15 2.17104 0.02329 0.00000 0.05000 0.05000 2.22104 R16 2.93982 0.00000 0.00000 0.00000 0.00000 2.93982 R17 2.92470 -0.00000 0.00000 -0.00000 -0.00000 2.92470 R18 2.89469 0.00000 0.00000 0.00000 0.00000 2.89469 R19 2.89269 -0.00000 0.00000 -0.00000 -0.00000 2.89269 R20 2.84858 0.00000 0.00000 0.00000 0.00000 2.84859 R21 2.06947 0.00000 0.00000 0.00000 0.00000 2.06947 R22 2.06506 -0.00000 0.00000 -0.00000 -0.00000 2.06506 R23 2.05967 -0.00000 0.00000 -0.00000 -0.00000 2.05967 R24 2.63334 0.00000 0.00000 0.00000 0.00000 2.63334 R25 2.63704 -0.00000 0.00000 -0.00000 -0.00000 2.63704 R26 2.06066 -0.00000 0.00000 -0.00000 -0.00000 2.06066 R27 2.06426 0.00000 0.00000 0.00000 0.00000 2.06426 R28 2.06364 0.00000 0.00000 0.00000 0.00000 2.06364 R29 2.61507 0.00000 0.00000 0.00000 0.00000 2.61507 R30 2.63055 0.00000 0.00000 0.00000 0.00000 2.63055 R31 2.04781 0.00000 0.00000 0.00000 0.00000 2.04781 R32 2.58574 -0.00001 0.00000 -0.00002 -0.00002 2.58573 R33 2.78747 0.00004 0.00000 0.00010 0.00010 2.78756 R34 2.62053 -0.00000 0.00000 -0.00000 -0.00000 2.62053 R35 2.04592 0.00000 0.00000 0.00000 0.00000 2.04592 R36 2.61807 -0.00000 0.00000 -0.00000 -0.00000 2.61807 R37 2.04693 0.00000 0.00000 0.00000 0.00000 2.04693 R38 2.04313 -0.00000 0.00000 -0.00000 -0.00000 2.04313 R39 2.04065 -0.00000 0.00000 -0.00001 -0.00001 2.04065 R40 2.64793 -0.00007 0.00000 -0.00015 -0.00015 2.64778 R41 2.64704 -0.00007 0.00000 -0.00015 -0.00015 2.64690 R42 2.04175 0.00000 0.00000 0.00000 0.00000 2.04175 R43 2.61861 0.00009 0.00000 0.00019 0.00019 2.61880 R44 2.04952 0.00001 0.00000 0.00002 0.00002 2.04954 R45 2.62063 0.00009 0.00000 0.00019 0.00019 2.62082 R46 2.04767 0.00000 0.00000 0.00001 0.00001 2.04767 R47 2.64597 -0.00017 0.00000 -0.00037 -0.00037 2.64560 R48 2.04867 0.00001 0.00000 0.00001 0.00001 2.04868 R49 2.64399 -0.00018 0.00000 -0.00038 -0.00038 2.64361 R50 2.04885 0.00001 0.00000 0.00001 0.00001 2.04887 R51 2.71716 0.00050 0.00000 0.00107 0.00107 2.71823 A1 1.56070 -0.00000 0.00000 -0.00001 -0.00001 1.56069 A2 1.87649 -0.00000 0.00000 -0.00000 -0.00000 1.87648 A3 2.09764 0.00000 0.00000 0.00000 0.00000 2.09765 A4 1.91308 -0.00000 0.00000 -0.00000 -0.00000 1.91308 A5 2.26408 -0.00000 0.00000 -0.00000 -0.00000 2.26408 A6 1.95077 0.00001 0.00000 0.00003 0.00003 1.95079 A7 1.79292 0.00000 0.00000 0.00000 0.00000 1.79292 A8 1.79177 -0.00000 0.00000 -0.00000 -0.00000 1.79177 A9 1.87136 0.00000 0.00000 0.00000 0.00000 1.87136 A10 1.90148 0.00000 0.00000 0.00000 0.00000 1.90148 A11 1.92970 -0.00000 0.00000 -0.00000 -0.00000 1.92969 A12 1.92140 -0.00000 0.00000 -0.00000 -0.00000 1.92140 A13 1.91076 -0.00000 0.00000 -0.00000 -0.00000 1.91076 A14 1.92833 0.00000 0.00000 0.00000 0.00000 1.92833 A15 1.94037 -0.00000 0.00000 -0.00000 -0.00000 1.94036 A16 1.94835 0.00000 0.00000 0.00000 0.00000 1.94835 A17 1.85796 -0.00000 0.00000 -0.00000 -0.00000 1.85796 A18 1.92052 0.00000 0.00000 0.00000 0.00000 1.92052 A19 1.91224 -0.00000 0.00000 -0.00000 -0.00000 1.91224 A20 1.88228 -0.00000 0.00000 -0.00000 -0.00000 1.88228 A21 1.92775 0.00000 0.00000 0.00000 0.00000 1.92775 A22 1.89943 0.00000 0.00000 0.00000 0.00000 1.89943 A23 1.87786 -0.00000 0.00000 -0.00000 -0.00000 1.87786 A24 1.89346 -0.00000 0.00000 -0.00000 -0.00000 1.89345 A25 1.95309 0.00000 0.00000 0.00000 0.00000 1.95309 A26 1.91166 -0.00000 0.00000 -0.00000 -0.00000 1.91166 A27 2.13271 0.00000 0.00000 0.00000 0.00000 2.13272 A28 2.11512 -0.00000 0.00000 -0.00000 -0.00000 2.11512 A29 2.03535 -0.00000 0.00000 -0.00000 -0.00000 2.03535 A30 1.91672 -0.00000 0.00000 -0.00000 -0.00000 1.91672 A31 1.92917 0.00000 0.00000 0.00000 0.00000 1.92917 A32 1.91893 -0.00000 0.00000 -0.00000 -0.00000 1.91893 A33 1.90342 -0.00000 0.00000 -0.00000 -0.00000 1.90342 A34 1.89924 0.00000 0.00000 0.00000 0.00000 1.89924 A35 1.89593 -0.00000 0.00000 -0.00000 -0.00000 1.89592 A36 1.98864 -0.00000 0.00000 -0.00001 -0.00001 1.98863 A37 2.11412 0.00000 0.00000 0.00000 0.00000 2.11412 A38 2.18043 0.00000 0.00000 0.00001 0.00001 2.18043 A39 2.07462 0.00000 0.00000 0.00000 0.00000 2.07462 A40 2.04852 -0.00000 0.00000 -0.00000 -0.00000 2.04852 A41 2.16001 0.00000 0.00000 0.00000 0.00000 2.16001 A42 2.12733 0.00000 0.00000 0.00000 0.00000 2.12733 A43 2.06259 -0.00000 0.00000 -0.00000 -0.00000 2.06259 A44 2.09323 0.00000 0.00000 0.00000 0.00000 2.09323 A45 2.00322 -0.00002 0.00000 -0.00004 -0.00004 2.00319 A46 2.07567 0.00001 0.00000 0.00003 0.00003 2.07570 A47 2.20427 0.00001 0.00000 0.00001 0.00001 2.20428 A48 2.04234 0.00000 0.00000 0.00000 0.00000 2.04234 A49 2.11490 -0.00000 0.00000 -0.00000 -0.00000 2.11490 A50 2.12594 -0.00000 0.00000 -0.00000 -0.00000 2.12594 A51 2.06721 0.00000 0.00000 0.00000 0.00000 2.06721 A52 2.12494 0.00000 0.00000 0.00000 0.00000 2.12494 A53 2.09104 -0.00000 0.00000 -0.00000 -0.00000 2.09104 A54 1.92544 0.00000 0.00000 0.00000 0.00000 1.92545 A55 2.13948 -0.00000 0.00000 -0.00000 -0.00000 2.13948 A56 2.21824 -0.00000 0.00000 -0.00000 -0.00000 2.21824 A57 1.92142 0.00001 0.00000 0.00002 0.00002 1.92145 A58 2.10986 -0.00000 0.00000 -0.00001 -0.00001 2.10985 A59 2.25186 -0.00001 0.00000 -0.00002 -0.00002 2.25185 A60 2.06681 0.00000 0.00000 0.00000 0.00000 2.06681 A61 2.08225 0.00000 0.00000 0.00000 0.00000 2.08225 A62 2.13413 -0.00000 0.00000 -0.00000 -0.00000 2.13413 A63 2.11849 0.00002 0.00000 0.00004 0.00004 2.11854 A64 2.08474 0.00003 0.00000 0.00007 0.00007 2.08481 A65 2.07995 -0.00005 0.00000 -0.00011 -0.00011 2.07984 A66 2.00136 -0.00000 0.00000 -0.00000 -0.00000 2.00136 A67 2.12467 0.00000 0.00000 0.00000 0.00000 2.12467 A68 2.15715 0.00000 0.00000 0.00000 0.00000 2.15715 A69 2.10632 -0.00001 0.00000 -0.00001 -0.00001 2.10631 A70 2.09972 -0.00001 0.00000 -0.00002 -0.00002 2.09970 A71 2.07708 0.00001 0.00000 0.00003 0.00003 2.07711 A72 2.10537 -0.00001 0.00000 -0.00001 -0.00001 2.10536 A73 2.07629 -0.00001 0.00000 -0.00001 -0.00001 2.07628 A74 2.10152 0.00001 0.00000 0.00003 0.00003 2.10155 A75 2.08704 0.00005 0.00000 0.00011 0.00011 2.08716 A76 2.10302 -0.00003 0.00000 -0.00005 -0.00005 2.10296 A77 2.09311 -0.00003 0.00000 -0.00006 -0.00006 2.09305 A78 2.08773 0.00005 0.00000 0.00011 0.00011 2.08785 A79 2.10331 -0.00003 0.00000 -0.00005 -0.00005 2.10325 A80 2.09215 -0.00003 0.00000 -0.00006 -0.00006 2.09209 A81 2.09993 -0.00004 0.00000 -0.00009 -0.00009 2.09984 A82 2.09099 0.00002 0.00000 0.00005 0.00005 2.09103 A83 2.09226 0.00002 0.00000 0.00004 0.00004 2.09230 A84 3.14138 0.00000 0.00000 0.00000 0.00000 3.14139 A85 3.14158 0.00000 0.00000 0.00000 0.00000 3.14158 D1 0.00639 -0.00000 0.00000 -0.00000 -0.00000 0.00639 D2 -3.13729 0.00001 0.00000 0.00001 0.00001 -3.13728 D3 -0.00628 0.00000 0.00000 0.00000 0.00000 -0.00628 D4 3.12708 -0.00000 0.00000 -0.00000 -0.00000 3.12708 D5 -2.89399 -0.00001 0.00000 -0.00001 -0.00001 -2.89400 D6 -0.81501 -0.00001 0.00000 -0.00001 -0.00001 -0.81503 D7 1.30730 -0.00000 0.00000 -0.00001 -0.00001 1.30729 D8 3.03002 -0.00001 0.00000 -0.00002 -0.00002 3.03000 D9 0.01413 0.00000 0.00000 0.00000 0.00000 0.01414 D10 -1.02186 0.00001 0.00000 0.00002 0.00002 -1.02184 D11 1.05499 0.00001 0.00000 0.00002 0.00002 1.05501 D12 3.12491 0.00001 0.00000 0.00002 0.00002 3.12493 D13 1.96558 -0.00000 0.00000 -0.00001 -0.00001 1.96557 D14 -2.24076 -0.00001 0.00000 -0.00001 -0.00001 -2.24077 D15 -0.17084 -0.00001 0.00000 -0.00001 -0.00001 -0.17085 D16 -0.01996 -0.00000 0.00000 -0.00001 -0.00001 -0.01997 D17 3.12782 0.00001 0.00000 0.00001 0.00001 3.12783 D18 -3.02019 0.00001 0.00000 0.00002 0.00002 -3.02017 D19 0.12760 0.00002 0.00000 0.00004 0.00004 0.12763 D20 -0.00454 0.00000 0.00000 0.00000 0.00000 -0.00453 D21 3.13924 -0.00001 0.00000 -0.00001 -0.00001 3.13923 D22 -0.00052 -0.00000 0.00000 -0.00000 -0.00000 -0.00052 D23 -3.13557 0.00001 0.00000 0.00002 0.00002 -3.13555 D24 -0.00415 -0.00000 0.00000 -0.00000 -0.00000 -0.00415 D25 3.13214 -0.00000 0.00000 -0.00000 -0.00000 3.13214 D26 0.01608 0.00000 0.00000 0.00000 0.00000 0.01608 D27 -3.13206 -0.00001 0.00000 -0.00001 -0.00001 -3.13207 D28 -0.00731 -0.00000 0.00000 -0.00000 -0.00000 -0.00731 D29 3.13970 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1.25913 D48 -3.04210 0.00001 0.00000 0.00002 0.00002 -3.04208 D49 0.10075 0.00001 0.00000 0.00002 0.00002 0.10077 D50 1.18317 0.00001 0.00000 0.00001 0.00001 1.18318 D51 -1.95717 0.00001 0.00000 0.00002 0.00002 -1.95715 D52 -0.93571 0.00001 0.00000 0.00002 0.00002 -0.93570 D53 2.20713 0.00001 0.00000 0.00002 0.00002 2.20716 D54 1.10765 -0.00000 0.00000 -0.00001 -0.00001 1.10764 D55 -0.99325 -0.00000 0.00000 -0.00001 -0.00001 -0.99326 D56 -3.08626 -0.00000 0.00000 -0.00001 -0.00001 -3.08627 D57 -1.06006 -0.00000 0.00000 -0.00001 -0.00001 -1.06007 D58 3.12222 -0.00000 0.00000 -0.00001 -0.00001 3.12221 D59 1.02922 -0.00000 0.00000 -0.00001 -0.00001 1.02921 D60 -3.12674 -0.00000 0.00000 -0.00001 -0.00001 -3.12675 D61 1.05555 -0.00000 0.00000 -0.00001 -0.00001 1.05554 D62 -1.03746 -0.00000 0.00000 -0.00001 -0.00001 -1.03747 D63 1.85871 0.00000 0.00000 0.00000 0.00000 1.85871 D64 -1.28522 0.00001 0.00000 0.00002 0.00002 -1.28520 D65 -2.26140 0.00000 0.00000 0.00000 0.00000 -2.26139 D66 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0.02061 D103 0.00788 -0.00000 0.00000 -0.00000 -0.00000 0.00788 D104 -3.12083 -0.00000 0.00000 -0.00000 -0.00000 -3.12083 D105 3.13554 -0.00001 0.00000 -0.00002 -0.00002 3.13553 D106 -0.00353 -0.00000 0.00000 -0.00001 -0.00001 -0.00353 D107 -0.00621 -0.00000 0.00000 -0.00000 -0.00000 -0.00621 D108 3.13791 0.00000 0.00000 0.00001 0.00001 3.13791 D109 -0.00429 0.00000 0.00000 0.00000 0.00000 -0.00429 D110 -3.13950 0.00000 0.00000 0.00000 0.00000 -3.13950 D111 3.12459 0.00000 0.00000 0.00001 0.00001 3.12459 D112 -0.01062 0.00000 0.00000 0.00000 0.00000 -0.01062 D113 0.00098 0.00000 0.00000 0.00001 0.00001 0.00098 D114 -3.13908 0.00000 0.00000 0.00001 0.00001 -3.13908 D115 3.14001 -0.00000 0.00000 -0.00000 -0.00000 3.14001 D116 -0.00005 -0.00000 0.00000 -0.00000 -0.00000 -0.00005 D117 -0.00105 -0.00000 0.00000 -0.00000 -0.00000 -0.00105 D118 -3.13953 -0.00000 0.00000 -0.00001 -0.00001 -3.13954 D119 3.13420 -0.00000 0.00000 -0.00000 -0.00000 3.13419 D120 -0.00429 -0.00000 0.00000 -0.00000 -0.00000 -0.00430 D121 0.00270 -0.00000 0.00000 -0.00000 -0.00000 0.00269 D122 3.14118 0.00000 0.00000 0.00000 0.00000 3.14118 D123 -3.14042 -0.00000 0.00000 -0.00000 -0.00000 -3.14042 D124 -0.00193 -0.00000 0.00000 -0.00000 -0.00000 -0.00193 Item Value Threshold Converged? Maximum Force 0.023293 0.000002 NO RMS Force 0.001445 0.000001 NO Maximum Displacement 0.044358 0.000006 NO RMS Displacement 0.003136 0.000004 NO Predicted change in Energy=-7.328361D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.754763 -1.549635 2.613748 2 9 0 -3.556633 -0.925262 1.740235 3 9 0 -6.938558 -0.986802 -1.492806 4 8 0 -0.783951 0.307826 -1.220900 5 7 0 -2.203967 2.003372 0.787425 6 7 0 1.568511 -1.037977 0.239681 7 7 0 -1.993105 2.744032 -0.320092 8 7 0 -3.829096 3.466180 0.770043 9 7 0 8.710561 0.780395 -1.741333 10 6 0 -1.507029 -0.179556 -0.116807 11 6 0 -0.867754 -1.538580 0.288835 12 6 0 -1.388261 0.832507 1.048077 13 6 0 -2.976639 -0.397498 -0.489870 14 6 0 -0.780509 -2.487941 -0.908779 15 6 0 0.497633 -1.350250 0.899184 16 6 0 -3.935277 -0.764785 0.452447 17 6 0 -3.420287 -0.236880 -1.803143 18 6 0 2.667589 -0.932037 1.068338 19 6 0 -5.270520 -0.968957 0.151715 20 6 0 -4.751841 -0.432695 -2.158617 21 6 0 -3.307539 2.436715 1.415626 22 6 0 2.413443 -1.171712 2.391301 23 6 0 -5.652200 -0.795454 -1.170108 24 6 0 3.972440 -0.574277 0.480688 25 6 0 -2.991522 3.609972 -0.285827 26 6 0 5.155577 -0.655266 1.226901 27 6 0 4.033387 -0.144396 -0.850997 28 6 0 6.372554 -0.306825 0.662969 29 6 0 5.246197 0.204879 -1.425914 30 6 0 6.419210 0.125494 -0.667782 31 6 0 7.680150 0.485927 -1.258707 32 1 0 -1.520413 -1.972317 1.053810 33 1 0 -0.343707 1.142148 1.132936 34 1 0 -1.719361 0.404285 1.994095 35 1 0 -0.119434 -2.066925 -1.666942 36 1 0 -1.769270 -2.645671 -1.345496 37 1 0 -0.381679 -3.453436 -0.590530 38 1 0 -1.022154 1.244428 -1.336718 39 1 0 -2.694172 0.040339 -2.558267 40 1 0 -5.981159 -1.249794 0.918700 41 1 0 -5.093493 -0.308986 -3.179045 42 1 0 -3.677579 1.980957 2.323539 43 1 0 3.092229 -1.140382 3.230571 44 1 0 -3.111798 4.368991 -1.045298 45 1 0 5.132271 -1.004121 2.253568 46 1 0 3.116837 -0.086293 -1.426072 47 1 0 7.286350 -0.372520 1.242599 48 1 0 5.290804 0.539600 -2.456201 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.443085 0.000000 3 F 8.738864 4.679076 0.000000 4 O 4.530158 4.239881 6.295171 0.000000 5 N 4.971257 3.363696 6.046234 2.987422 0.000000 6 N 2.561284 5.341487 8.681841 3.078727 4.876620 7 N 5.881647 4.489241 6.304909 2.865066 1.348938 8 N 7.040555 4.505582 5.883731 4.817880 2.186585 9 N 9.364320 12.865249 15.750545 9.520500 11.270191 10 C 3.801151 2.864535 5.660965 1.406913 2.463440 11 C 2.835120 3.116536 6.350855 2.386533 3.818309 12 C 3.566298 2.875878 6.369597 2.405979 1.450600 13 C 4.988309 2.363958 4.129159 2.416561 2.827133 14 C 3.955461 4.143200 6.365224 2.813138 5.007518 15 C 1.745165 4.162338 7.819888 2.981012 4.307890 16 C 5.223378 1.351858 3.585108 3.725780 3.282124 17 C 6.217981 3.612200 3.610668 2.754265 3.634447 18 C 2.535473 6.260386 9.941856 4.323309 5.694523 19 C 6.534740 2.337244 2.342460 4.862463 4.317709 20 C 7.371954 4.107577 2.352036 4.143891 4.594045 21 C 5.816252 3.386784 5.776136 4.225155 1.341750 22 C 1.715671 6.010527 10.128198 5.045826 5.828726 23 C 7.479006 3.588641 1.339950 4.991959 4.853419 24 C 3.981798 7.641767 11.095708 5.128038 6.699729 25 C 7.004551 4.999263 6.177882 4.080674 2.086451 26 C 4.700043 8.731496 12.400597 6.495943 7.837371 27 C 4.972779 8.058079 11.022937 4.852637 6.797200 28 C 6.075335 10.006584 13.501683 7.425788 8.883086 29 C 6.290483 9.422927 12.243073 6.034511 7.977368 30 C 6.757252 10.316011 13.429364 7.226667 8.944453 31 C 8.191484 11.715392 14.694569 8.466060 10.207109 32 H 2.790787 2.390334 6.067354 3.303897 4.042810 33 H 3.262688 3.868578 7.410736 2.535834 2.078859 34 H 3.212953 2.282040 6.429122 3.349700 2.061062 35 H 4.399559 4.972584 6.906333 2.505989 5.190040 36 H 4.821582 3.959320 5.430937 3.116011 5.133412 37 H 3.896583 4.680220 7.063359 3.834877 5.915763 38 H 5.154648 4.538587 6.325076 0.973333 2.546500 39 H 6.416612 4.489248 4.495002 2.347135 3.909918 40 H 6.952391 2.580420 2.607899 5.832241 4.986733 41 H 8.324527 5.190476 2.589807 4.773567 5.424873 42 H 5.674060 2.966644 5.831472 4.871909 2.128774 43 H 2.451878 6.817239 11.088307 6.077637 6.625846 44 H 7.960468 5.998849 6.597641 4.684311 3.127169 45 H 4.426047 8.704412 12.638850 6.985329 8.063187 46 H 4.903153 7.434015 10.095857 3.926012 6.130026 47 H 6.776967 10.868462 14.498544 8.465309 9.793782 48 H 7.116527 9.901164 12.361850 6.203414 8.296706 6 7 8 9 10 6 N 0.000000 7 N 5.225136 0.000000 8 N 7.050027 2.254054 0.000000 9 N 7.631498 10.974710 13.067649 0.000000 10 C 3.212930 2.970684 4.412471 10.390367 0.000000 11 C 2.487651 4.469672 5.835129 10.061975 1.555687 12 C 3.590922 2.427271 3.601557 10.477105 1.547686 13 C 4.647672 3.296266 4.152358 11.812884 1.531806 14 C 2.989858 5.402821 6.896658 10.072515 2.546309 15 C 1.295855 4.945053 6.475745 8.886178 2.534054 16 C 5.514670 4.084194 4.244197 12.927391 2.561822 17 C 5.450045 3.622447 4.527810 12.173583 2.550994 18 C 1.380531 6.096170 7.851128 6.880711 4.404342 19 C 6.839946 4.974971 4.704303 14.216697 3.854753 20 C 6.787124 4.591556 4.962836 13.523386 3.842118 21 C 6.101820 2.198840 1.322345 12.535729 3.526339 22 C 2.315441 6.488633 7.944043 7.780944 4.758684 23 C 7.361046 5.161343 5.024880 14.460238 4.321020 24 C 2.460076 6.873147 8.790506 5.405765 5.526064 25 C 6.532495 1.322068 1.355385 12.126984 4.073428 26 C 3.740068 8.065486 9.895422 4.848654 6.813381 27 C 2.839661 6.703990 8.802425 4.850143 5.588960 28 C 4.877764 8.958705 10.877532 3.525478 7.919096 29 C 4.224248 7.750977 9.890363 3.525978 6.889674 30 C 5.070151 8.817294 10.874526 2.613751 7.951220 31 C 6.474533 9.977570 12.060701 1.175323 9.281760 32 H 3.328251 4.935077 5.915048 10.957330 2.141148 33 H 3.034374 2.719896 4.204849 9.506421 2.159185 34 H 3.996023 3.302243 3.914650 11.085042 2.200424 35 H 2.746472 5.335725 7.093360 9.278016 2.809003 36 H 4.029671 5.490943 6.787718 11.032745 2.767701 37 H 3.213555 6.409246 7.849645 10.095469 3.494154 38 H 3.795517 2.055501 4.153739 9.752168 1.936754 39 H 5.211693 3.579229 4.909389 11.457879 2.723672 40 H 7.583104 5.778393 5.185931 15.067982 4.715456 41 H 7.523391 5.206432 5.607662 13.921410 4.717709 42 H 6.401398 3.226224 2.154575 13.093149 3.915916 43 H 3.358218 7.318230 8.670603 7.744344 5.768994 44 H 7.265795 2.101878 2.150593 12.374597 4.911890 45 H 4.093565 8.452418 10.123762 5.652246 7.097809 46 H 2.465308 5.945203 8.104874 5.669240 4.806559 47 H 5.843146 9.912779 11.769116 3.501634 8.899929 48 H 4.859217 7.904291 10.106736 3.501964 7.224990 11 12 13 14 15 11 C 0.000000 12 C 2.543507 0.000000 13 C 2.521081 2.530047 0.000000 14 C 1.530744 3.901797 3.060788 0.000000 15 C 1.507407 2.888459 3.861059 2.489320 0.000000 16 C 3.167842 3.064866 1.393502 3.843795 4.493666 17 C 3.547706 3.660898 1.395459 3.582679 4.887971 18 C 3.670717 4.423115 5.879716 4.268396 2.216353 19 C 4.441579 4.372719 2.449507 4.857176 5.828867 20 C 4.722196 4.816357 2.436656 4.643017 6.144024 21 C 4.798456 2.528281 3.431206 6.003414 5.393251 22 C 3.914231 4.502677 6.160645 4.777480 2.434875 23 C 5.056844 5.074621 2.789214 5.163931 6.512313 24 C 4.939045 5.571184 7.018757 5.308790 3.584907 25 C 5.598948 3.473335 4.012689 6.516225 6.179180 26 C 6.159604 6.713215 8.315449 6.569394 4.720894 27 C 5.221508 5.827100 7.023884 5.354357 4.125381 28 C 7.353860 7.853448 9.420440 7.641595 5.971535 29 C 6.584862 7.108487 8.297836 6.621170 5.511203 30 C 7.535523 8.025001 9.412075 7.663164 6.300657 31 C 8.919651 9.363624 10.720948 8.974915 7.721178 32 H 1.095116 2.807942 2.642650 2.159880 2.117401 33 H 2.858922 1.092782 3.454902 4.187713 2.640936 34 H 2.721741 1.089932 2.897186 4.203938 3.031879 35 H 2.159675 4.169887 3.512280 1.090452 2.734849 36 H 2.170120 4.239349 2.691490 1.092360 3.443189 37 H 2.162458 4.697611 4.010325 1.092029 2.723202 38 H 3.226669 2.447643 2.689439 3.764585 3.747180 39 H 3.732931 3.916459 2.133015 3.574230 4.906661 40 H 5.160140 5.044544 3.426021 5.649730 6.479601 41 H 5.603121 5.735879 3.423531 5.338894 6.998348 42 H 4.941890 2.861244 3.750151 6.229923 5.527941 43 H 4.949125 5.360071 7.157145 5.826511 3.494472 44 H 6.458718 4.456402 4.800644 7.243691 7.036954 45 H 6.336097 6.880680 8.581893 6.867542 4.840871 46 H 4.574604 5.221256 6.172826 4.607039 3.723524 47 H 8.292091 8.760069 10.408219 8.612645 6.867355 48 H 7.055628 7.548223 8.549575 6.958546 6.148547 16 17 18 19 20 16 C 0.000000 17 C 2.373096 0.000000 18 C 6.633636 6.766895 0.000000 19 C 1.383836 2.789403 7.990941 0.000000 20 C 2.755852 1.392028 8.106202 2.427806 0.000000 21 C 3.401672 4.185845 6.868133 4.129088 4.805698 22 C 6.650638 7.245666 1.368308 8.006256 8.519929 23 C 2.362510 2.386247 8.616738 1.386723 1.385421 24 C 7.910062 7.744814 1.475114 9.257230 9.115868 25 C 4.535882 4.157446 7.381676 5.133407 4.790535 26 C 9.124439 9.105034 2.508352 10.486082 10.472258 27 C 8.098361 7.514811 2.483874 9.394042 8.886687 28 C 10.320146 10.098829 3.779151 11.673088 11.477341 29 C 9.421674 8.685931 3.763388 10.698979 10.045104 30 C 10.452890 9.911411 4.266983 11.769418 11.283906 31 C 11.807221 11.137260 5.705395 13.108236 12.498324 32 H 2.766105 3.844924 4.315293 3.985450 4.809600 33 H 4.122964 4.470752 3.657091 5.449133 5.722421 34 H 2.941714 4.209900 4.678474 4.229762 5.209749 35 H 4.555001 3.776671 4.066599 5.571960 4.936764 36 H 3.385545 2.955938 5.333747 4.160741 3.801862 37 H 4.576538 4.588006 4.290377 5.533925 5.539141 38 H 3.965391 2.857073 4.912789 5.016285 4.171189 39 H 3.354544 1.083654 6.545705 3.873016 2.148833 40 H 2.153662 3.872014 8.655877 1.082656 3.413028 41 H 3.838873 2.167469 8.869207 3.400127 1.083191 42 H 3.332640 4.691962 7.093815 3.994530 5.202834 43 H 7.566034 8.280547 2.213364 8.913154 9.543249 44 H 5.410824 4.677985 8.122171 5.881038 5.194748 45 H 9.247797 9.496937 2.735805 10.613062 10.839261 46 H 7.329494 6.549721 2.671925 8.579992 7.910291 47 H 11.256248 11.132251 4.655790 12.618271 12.509594 48 H 9.761261 8.769978 4.633503 10.982647 10.093990 21 22 23 24 25 21 C 0.000000 22 C 6.833910 0.000000 23 C 4.757139 8.824953 0.000000 24 C 7.933365 2.537291 9.767689 0.000000 25 C 2.090776 7.697088 5.221967 8.160408 0.000000 26 C 9.012230 3.023548 11.071285 1.401144 9.319647 27 C 8.104870 3.767240 9.712688 1.400678 7.985239 28 C 10.089485 4.405647 12.173481 2.421839 10.194481 29 C 9.285572 4.948801 10.947199 2.421709 8.986350 30 C 10.212345 5.204509 12.116906 2.792015 10.042378 31 C 11.475494 6.618802 13.394079 4.230443 11.162022 32 H 4.771194 4.231439 4.837611 5.696879 5.926276 33 H 3.246555 3.813044 6.102328 4.690487 3.887669 34 H 2.643427 4.440902 5.188331 5.970309 4.134352 35 H 6.320524 4.866848 5.698682 4.856311 6.510264 36 H 5.985041 5.799250 4.304789 6.371253 6.461414 37 H 6.875987 4.680843 5.931203 5.328736 7.536303 38 H 3.770932 5.615976 5.062233 5.617528 3.252473 39 H 4.680883 7.214917 3.372753 7.352327 4.242014 40 H 4.580996 8.523145 2.162813 9.986106 5.831479 41 H 5.642650 9.387605 2.141175 9.780346 5.305396 42 H 1.081180 6.858896 4.879872 8.273337 3.151691 43 H 7.552925 1.079864 9.795406 2.942296 8.481919 44 H 3.134988 8.546221 5.756796 8.772170 1.080450 45 H 9.152699 2.727469 11.316798 2.161730 9.681653 46 H 7.464143 4.030538 8.801388 2.146141 7.230116 47 H 10.961397 5.069857 13.168375 3.406349 11.127937 48 H 9.618815 5.891187 11.098907 3.406483 9.095858 26 27 28 29 30 26 C 0.000000 27 C 2.416187 0.000000 28 C 1.385808 2.791089 0.000000 29 C 2.790249 1.386878 2.427747 0.000000 30 C 2.407526 2.408020 1.399992 1.398937 0.000000 31 C 3.722102 3.723227 2.455831 2.455825 1.438428 32 H 6.806866 6.149332 8.076234 7.528362 8.390609 33 H 5.786332 4.974951 6.886839 6.218779 7.072002 34 H 6.998286 6.441251 8.231444 7.762424 8.567360 35 H 6.180037 4.648420 7.118452 5.831740 6.968421 36 H 7.650650 6.338117 8.705942 7.572904 8.671209 37 H 6.464829 5.523622 7.555931 6.764180 7.685493 38 H 6.953081 5.265288 7.815807 6.354593 7.554693 39 H 8.742420 6.943266 9.628209 8.022391 9.307788 40 H 11.156852 10.229607 12.392289 11.561437 12.576864 41 H 11.161348 9.420554 12.092614 10.499844 11.791418 42 H 9.283153 8.605452 10.440144 9.841069 10.692796 43 H 2.916751 4.305457 4.248286 5.303976 5.279054 44 H 9.937582 8.453525 10.711413 9.345629 10.439823 45 H 1.084568 3.403674 2.134134 3.874693 3.386227 46 H 3.393885 1.083583 3.874587 2.149176 3.394926 47 H 2.149508 3.875171 1.084117 3.408310 2.156272 48 H 3.874433 2.150728 3.408202 1.084214 2.154815 31 32 33 34 35 31 C 0.000000 32 H 9.800055 0.000000 33 H 8.398385 3.330284 0.000000 34 H 9.946769 2.563582 1.782824 0.000000 35 H 8.216887 3.061730 4.264712 4.697855 0.000000 36 H 9.955199 2.504398 4.745780 4.523007 1.777704 37 H 8.997674 2.488832 4.908275 4.832359 1.774781 38 H 8.735646 4.038605 2.563190 3.505175 3.448045 39 H 10.464892 4.298325 4.512610 4.669766 3.444459 40 H 13.942210 4.520901 6.127655 4.696315 6.458566 41 H 12.941621 5.783652 6.577191 6.217306 5.487993 42 H 12.002734 4.679097 3.638109 2.535556 6.705944 43 H 6.621747 5.167869 4.627706 5.202525 5.929494 44 H 11.471263 6.866655 4.776982 5.186105 7.124725 45 H 4.587811 6.828985 5.987372 6.999700 6.639305 46 H 4.602095 5.586680 4.475818 5.943654 3.801891 47 H 2.673676 8.952881 7.779718 9.070337 8.135237 48 H 2.673172 8.063659 6.707659 8.304569 6.057028 36 37 38 39 40 36 H 0.000000 37 H 1.774222 0.000000 38 H 3.961203 4.799680 0.000000 39 H 3.088835 4.628830 2.395341 0.000000 40 H 4.981473 6.203869 5.991643 4.955606 0.000000 41 H 4.457853 6.228094 4.731074 2.502826 4.297043 42 H 6.205574 6.991951 4.581619 5.344635 4.209252 43 H 6.844009 5.658540 6.593602 8.269654 9.363925 44 H 7.148285 8.297634 3.770203 4.604424 6.607667 45 H 7.954824 6.670209 7.471484 9.246506 11.196007 46 H 5.516425 4.927007 4.348569 5.921632 9.467060 47 H 9.688638 8.464696 8.848652 10.687743 13.300426 48 H 7.824593 7.183462 6.450075 8.001220 11.901641 41 42 43 44 45 41 H 0.000000 42 H 6.125935 0.000000 43 H 10.429786 7.509711 0.000000 44 H 5.510305 4.167959 9.334142 0.000000 45 H 11.600119 9.302099 2.266027 10.378706 0.000000 46 H 8.398335 8.031014 4.774519 7.667492 4.294663 47 H 13.145930 11.265657 4.704498 11.654952 2.461917 48 H 10.443957 10.264274 6.324196 9.341232 4.958844 46 47 48 46 H 0.000000 47 H 4.958686 0.000000 48 H 2.485768 4.300615 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2892217 0.0617123 0.0598248 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3107.2754704544 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : TetraHydroFuran, Eps= 7.425700 Eps(inf)= 1.974025 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-44069.chk" B after Tr= 0.000427 0.000148 -0.000217 Rot= 1.000000 -0.000007 -0.000012 -0.000010 Ang= -0.00 deg. ExpMin= 1.17D-01 ExpMax= 2.19D+04 ExpMxC= 3.30D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 1009 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 1009 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= 41336832. Iteration 1 A*A^-1 deviation from unit magnitude is 3.11D-15 for 242. Iteration 1 A*A^-1 deviation from orthogonality is 2.85D-15 for 2340 2255. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 241. Iteration 1 A^-1*A deviation from orthogonality is 2.24D-15 for 2628 2173. Error on total polarization charges = 0.00946 SCF Done: E(RM062X) = -1794.87932433 A.U. after 10 cycles NFock= 10 Conv=0.84D-08 -V/T= 2.0070 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000037557 0.000006607 0.000003362 2 9 0.000002403 -0.000004340 -0.000000417 3 9 0.000002612 0.000002338 0.000001289 4 8 0.000003988 -0.000001932 0.000004642 5 7 0.000038425 0.000031932 0.000041965 6 7 0.000002033 0.000012197 -0.000011341 7 7 -0.000006951 -0.000006231 -0.000004053 8 7 -0.000000776 -0.000005930 0.000004502 9 7 -0.035994603 -0.010282718 0.016860401 10 6 0.000005594 0.000004273 -0.000006732 11 6 0.000000557 0.000004612 -0.000004475 12 6 -0.000010397 -0.000016723 -0.000014944 13 6 -0.000006624 0.000017923 0.000013826 14 6 0.000014239 0.000000613 -0.000003840 15 6 0.000018202 -0.000015844 -0.000010658 16 6 -0.000002854 0.000006835 0.000000992 17 6 0.000002178 -0.000011165 -0.000003220 18 6 0.000018142 -0.000016772 -0.000045023 19 6 0.000001268 -0.000002634 0.000000029 20 6 -0.000000095 0.000005939 0.000001006 21 6 -0.000024007 -0.000022853 -0.000017434 22 6 -0.000014610 0.000010187 0.000029230 23 6 -0.000002052 -0.000002698 -0.000000650 24 6 -0.000101176 -0.000024266 0.000044210 25 6 0.000000036 -0.000001158 0.000003611 26 6 0.000168530 0.000018753 -0.000007552 27 6 0.000102303 0.000053714 -0.000115917 28 6 -0.000012664 -0.000134818 0.000419099 29 6 -0.000374178 0.000031659 -0.000245322 30 6 0.000900105 0.000255597 -0.000415905 31 6 0.035220771 0.010068652 -0.016499474 32 1 -0.000015084 -0.000001681 -0.000015476 33 1 -0.000000374 0.000003658 0.000000318 34 1 0.000004827 -0.000004931 0.000002025 35 1 -0.000005020 0.000004755 -0.000004990 36 1 -0.000000149 -0.000002384 0.000003072 37 1 0.000004643 0.000002200 -0.000005121 38 1 -0.000008230 0.000000868 -0.000003737 39 1 -0.000000366 0.000000769 0.000000166 40 1 -0.000000078 0.000000812 0.000000302 41 1 0.000000048 0.000001016 0.000000446 42 1 0.000009497 0.000007845 0.000012402 43 1 0.000002532 -0.000007098 0.000002817 44 1 -0.000000265 0.000001029 0.000005821 45 1 0.000019237 0.000005194 -0.000012156 46 1 0.000012913 0.000007309 -0.000010495 47 1 -0.000009195 -0.000003355 -0.000007675 48 1 -0.000002893 0.000002245 0.000011071 ------------------------------------------------------------------- Cartesian Forces: Max 0.035994603 RMS 0.004788050 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.041056888 RMS 0.002547076 Search for a local minimum. Step number 123 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 63 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 -1 0 0 0 -1 ITU= 0 0 -1 0 -1 -1 0 0 -1 0 -1 0 0 -1 -1 0 -1 0 0 -1 ITU= -1 0 0 -1 0 -1 -1 0 0 -1 0 0 -1 -1 -1 0 -1 0 0 -1 Use linear search instead of GDIIS. Skip linear search -- no minimum in search direction. Steepest descent instead of Quadratic search. Steepest descent step scaled to max of 0.05000. Iteration 1 RMS(Cart)= 0.00313978 RMS(Int)= 0.00000016 Iteration 2 RMS(Cart)= 0.00000102 RMS(Int)= 0.00000000 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29788 0.00002 0.00000 0.00002 0.00002 3.29791 R2 3.24215 -0.00004 0.00000 -0.00005 -0.00005 3.24210 R3 2.55464 0.00000 0.00000 0.00000 0.00000 2.55464 R4 2.53214 -0.00000 0.00000 -0.00000 -0.00000 2.53213 R5 2.65868 -0.00000 0.00000 -0.00000 -0.00000 2.65868 R6 1.83933 0.00000 0.00000 0.00000 0.00000 1.83933 R7 2.54912 0.00000 0.00000 0.00000 0.00000 2.54912 R8 2.74124 -0.00000 0.00000 -0.00001 -0.00001 2.74123 R9 2.53554 0.00000 0.00000 0.00000 0.00000 2.53554 R10 2.44881 -0.00002 0.00000 -0.00003 -0.00003 2.44878 R11 2.60883 -0.00002 0.00000 -0.00002 -0.00002 2.60880 R12 2.49835 -0.00000 0.00000 -0.00000 -0.00000 2.49835 R13 2.49887 -0.00000 0.00000 -0.00000 -0.00000 2.49887 R14 2.56131 0.00000 0.00000 0.00000 0.00000 2.56131 R15 2.22104 -0.04106 0.00000 -0.05000 -0.05000 2.17104 R16 2.93982 0.00000 0.00000 0.00000 0.00000 2.93982 R17 2.92470 0.00000 0.00000 0.00000 0.00000 2.92470 R18 2.89469 -0.00000 0.00000 -0.00000 -0.00000 2.89469 R19 2.89269 0.00000 0.00000 0.00000 0.00000 2.89269 R20 2.84859 -0.00000 0.00000 -0.00001 -0.00001 2.84858 R21 2.06947 -0.00000 0.00000 -0.00000 -0.00000 2.06947 R22 2.06506 0.00000 0.00000 0.00000 0.00000 2.06506 R23 2.05967 0.00000 0.00000 0.00000 0.00000 2.05967 R24 2.63334 -0.00000 0.00000 -0.00000 -0.00000 2.63333 R25 2.63704 0.00000 0.00000 0.00000 0.00000 2.63704 R26 2.06066 0.00000 0.00000 0.00000 0.00000 2.06066 R27 2.06426 -0.00000 0.00000 -0.00000 -0.00000 2.06426 R28 2.06364 -0.00000 0.00000 -0.00000 -0.00000 2.06364 R29 2.61507 -0.00000 0.00000 -0.00000 -0.00000 2.61507 R30 2.63055 -0.00000 0.00000 -0.00000 -0.00000 2.63055 R31 2.04781 -0.00000 0.00000 -0.00000 -0.00000 2.04781 R32 2.58573 0.00001 0.00000 0.00002 0.00002 2.58574 R33 2.78756 -0.00008 0.00000 -0.00010 -0.00010 2.78747 R34 2.62053 0.00000 0.00000 0.00000 0.00000 2.62053 R35 2.04592 -0.00000 0.00000 -0.00000 -0.00000 2.04592 R36 2.61807 0.00000 0.00000 0.00000 0.00000 2.61807 R37 2.04693 -0.00000 0.00000 -0.00000 -0.00000 2.04693 R38 2.04313 0.00000 0.00000 0.00000 0.00000 2.04313 R39 2.04065 0.00000 0.00000 0.00001 0.00001 2.04065 R40 2.64778 0.00013 0.00000 0.00015 0.00015 2.64793 R41 2.64690 0.00012 0.00000 0.00015 0.00015 2.64704 R42 2.04175 -0.00000 0.00000 -0.00000 -0.00000 2.04175 R43 2.61880 -0.00016 0.00000 -0.00019 -0.00019 2.61861 R44 2.04954 -0.00001 0.00000 -0.00002 -0.00002 2.04952 R45 2.62082 -0.00015 0.00000 -0.00019 -0.00019 2.62063 R46 2.04767 -0.00001 0.00000 -0.00001 -0.00001 2.04767 R47 2.64560 0.00030 0.00000 0.00037 0.00037 2.64597 R48 2.04868 -0.00001 0.00000 -0.00001 -0.00001 2.04867 R49 2.64361 0.00031 0.00000 0.00038 0.00038 2.64399 R50 2.04887 -0.00001 0.00000 -0.00001 -0.00001 2.04885 R51 2.71823 -0.00088 0.00000 -0.00107 -0.00107 2.71716 A1 1.56069 0.00000 0.00000 0.00001 0.00001 1.56070 A2 1.87648 -0.00000 0.00000 -0.00000 -0.00000 1.87648 A3 2.09765 -0.00000 0.00000 -0.00000 -0.00000 2.09764 A4 1.91308 0.00000 0.00000 0.00000 0.00000 1.91308 A5 2.26408 0.00000 0.00000 0.00000 0.00000 2.26408 A6 1.95079 -0.00002 0.00000 -0.00003 -0.00003 1.95077 A7 1.79292 -0.00000 0.00000 -0.00000 -0.00000 1.79292 A8 1.79177 0.00000 0.00000 0.00000 0.00000 1.79177 A9 1.87136 -0.00000 0.00000 -0.00000 -0.00000 1.87136 A10 1.90148 -0.00000 0.00000 -0.00000 -0.00000 1.90148 A11 1.92969 0.00000 0.00000 0.00000 0.00000 1.92970 A12 1.92140 0.00000 0.00000 0.00000 0.00000 1.92140 A13 1.91076 -0.00000 0.00000 -0.00000 -0.00000 1.91076 A14 1.92833 0.00000 0.00000 0.00000 0.00000 1.92833 A15 1.94036 0.00000 0.00000 0.00000 0.00000 1.94037 A16 1.94835 -0.00000 0.00000 -0.00000 -0.00000 1.94835 A17 1.85796 0.00000 0.00000 0.00000 0.00000 1.85796 A18 1.92052 -0.00000 0.00000 -0.00000 -0.00000 1.92052 A19 1.91224 -0.00000 0.00000 -0.00000 -0.00000 1.91223 A20 1.88228 0.00000 0.00000 0.00000 0.00000 1.88228 A21 1.92775 -0.00000 0.00000 -0.00000 -0.00000 1.92775 A22 1.89943 -0.00000 0.00000 -0.00000 -0.00000 1.89943 A23 1.87786 0.00000 0.00000 0.00000 0.00000 1.87786 A24 1.89345 -0.00000 0.00000 -0.00000 -0.00000 1.89345 A25 1.95309 0.00000 0.00000 0.00000 0.00000 1.95309 A26 1.91166 -0.00000 0.00000 -0.00000 -0.00000 1.91166 A27 2.13272 -0.00000 0.00000 -0.00000 -0.00000 2.13271 A28 2.11512 0.00000 0.00000 0.00000 0.00000 2.11512 A29 2.03535 0.00000 0.00000 0.00000 0.00000 2.03535 A30 1.91672 0.00000 0.00000 0.00000 0.00000 1.91672 A31 1.92917 -0.00000 0.00000 -0.00000 -0.00000 1.92917 A32 1.91893 0.00000 0.00000 0.00000 0.00000 1.91893 A33 1.90342 0.00000 0.00000 0.00000 0.00000 1.90342 A34 1.89924 0.00000 0.00000 0.00000 0.00000 1.89924 A35 1.89592 0.00000 0.00000 0.00000 0.00000 1.89592 A36 1.98863 0.00001 0.00000 0.00001 0.00001 1.98864 A37 2.11412 0.00000 0.00000 0.00000 0.00000 2.11412 A38 2.18043 -0.00001 0.00000 -0.00001 -0.00001 2.18042 A39 2.07462 -0.00000 0.00000 -0.00000 -0.00000 2.07462 A40 2.04852 0.00000 0.00000 0.00000 0.00000 2.04852 A41 2.16001 -0.00000 0.00000 -0.00000 -0.00000 2.16001 A42 2.12733 -0.00000 0.00000 -0.00000 -0.00000 2.12733 A43 2.06259 0.00000 0.00000 0.00000 0.00000 2.06259 A44 2.09323 0.00000 0.00000 0.00000 0.00000 2.09323 A45 2.00319 0.00003 0.00000 0.00004 0.00004 2.00322 A46 2.07570 -0.00002 0.00000 -0.00002 -0.00002 2.07568 A47 2.20428 -0.00001 0.00000 -0.00001 -0.00001 2.20427 A48 2.04234 -0.00000 0.00000 -0.00000 -0.00000 2.04234 A49 2.11490 0.00000 0.00000 0.00000 0.00000 2.11490 A50 2.12594 0.00000 0.00000 0.00000 0.00000 2.12594 A51 2.06721 -0.00000 0.00000 -0.00000 -0.00000 2.06721 A52 2.12494 -0.00000 0.00000 -0.00000 -0.00000 2.12494 A53 2.09104 0.00000 0.00000 0.00000 0.00000 2.09104 A54 1.92545 -0.00000 0.00000 -0.00000 -0.00000 1.92544 A55 2.13948 0.00000 0.00000 0.00000 0.00000 2.13948 A56 2.21824 0.00000 0.00000 0.00000 0.00000 2.21824 A57 1.92145 -0.00002 0.00000 -0.00002 -0.00002 1.92142 A58 2.10985 0.00001 0.00000 0.00001 0.00001 2.10986 A59 2.25185 0.00001 0.00000 0.00002 0.00002 2.25186 A60 2.06681 -0.00000 0.00000 -0.00000 -0.00000 2.06681 A61 2.08225 -0.00000 0.00000 -0.00000 -0.00000 2.08225 A62 2.13413 0.00000 0.00000 0.00000 0.00000 2.13413 A63 2.11854 -0.00004 0.00000 -0.00004 -0.00004 2.11849 A64 2.08481 -0.00006 0.00000 -0.00007 -0.00007 2.08474 A65 2.07984 0.00009 0.00000 0.00011 0.00011 2.07995 A66 2.00136 0.00000 0.00000 0.00000 0.00000 2.00136 A67 2.12467 -0.00000 0.00000 -0.00000 -0.00000 2.12467 A68 2.15715 0.00000 0.00000 0.00000 0.00000 2.15715 A69 2.10631 0.00001 0.00000 0.00001 0.00001 2.10632 A70 2.09970 0.00001 0.00000 0.00002 0.00002 2.09972 A71 2.07711 -0.00002 0.00000 -0.00003 -0.00003 2.07708 A72 2.10536 0.00001 0.00000 0.00001 0.00001 2.10537 A73 2.07628 0.00001 0.00000 0.00001 0.00001 2.07629 A74 2.10155 -0.00002 0.00000 -0.00003 -0.00003 2.10152 A75 2.08716 -0.00009 0.00000 -0.00011 -0.00011 2.08704 A76 2.10296 0.00004 0.00000 0.00005 0.00005 2.10302 A77 2.09305 0.00005 0.00000 0.00006 0.00006 2.09311 A78 2.08785 -0.00009 0.00000 -0.00011 -0.00011 2.08773 A79 2.10325 0.00005 0.00000 0.00005 0.00005 2.10331 A80 2.09209 0.00005 0.00000 0.00006 0.00006 2.09215 A81 2.09984 0.00007 0.00000 0.00009 0.00009 2.09993 A82 2.09103 -0.00004 0.00000 -0.00005 -0.00005 2.09099 A83 2.09230 -0.00003 0.00000 -0.00004 -0.00004 2.09226 A84 3.14139 -0.00000 0.00000 -0.00000 -0.00000 3.14138 A85 3.14158 -0.00000 0.00000 -0.00000 -0.00000 3.14157 D1 0.00639 -0.00000 0.00000 -0.00000 -0.00000 0.00639 D2 -3.13728 0.00000 0.00000 0.00000 0.00000 -3.13728 D3 -0.00628 0.00000 0.00000 0.00000 0.00000 -0.00628 D4 3.12708 -0.00000 0.00000 -0.00000 -0.00000 3.12707 D5 -2.89400 -0.00001 0.00000 -0.00001 -0.00001 -2.89401 D6 -0.81503 -0.00001 0.00000 -0.00001 -0.00001 -0.81503 D7 1.30729 -0.00000 0.00000 -0.00000 -0.00000 1.30728 D8 3.03000 -0.00001 0.00000 -0.00001 -0.00001 3.02999 D9 0.01414 0.00000 0.00000 0.00000 0.00000 0.01414 D10 -1.02184 0.00001 0.00000 0.00001 0.00001 -1.02183 D11 1.05501 0.00001 0.00000 0.00001 0.00001 1.05502 D12 3.12493 0.00001 0.00000 0.00001 0.00001 3.12494 D13 1.96557 -0.00000 0.00000 -0.00000 -0.00000 1.96556 D14 -2.24077 -0.00000 0.00000 -0.00001 -0.00001 -2.24078 D15 -0.17085 -0.00001 0.00000 -0.00001 -0.00001 -0.17085 D16 -0.01997 -0.00000 0.00000 -0.00000 -0.00000 -0.01997 D17 3.12783 0.00000 0.00000 0.00001 0.00001 3.12784 D18 -3.02017 0.00001 0.00000 0.00001 0.00001 -3.02015 D19 0.12763 0.00002 0.00000 0.00002 0.00002 0.12766 D20 -0.00453 0.00000 0.00000 0.00000 0.00000 -0.00453 D21 3.13923 -0.00000 0.00000 -0.00000 -0.00000 3.13923 D22 -0.00052 -0.00000 0.00000 -0.00000 -0.00000 -0.00052 D23 -3.13555 0.00001 0.00000 0.00001 0.00001 -3.13554 D24 -0.00415 -0.00000 0.00000 -0.00000 -0.00000 -0.00415 D25 3.13214 -0.00000 0.00000 -0.00000 -0.00000 3.13214 D26 0.01608 0.00000 0.00000 0.00000 0.00000 0.01608 D27 -3.13207 -0.00001 0.00000 -0.00001 -0.00001 -3.13208 D28 -0.00731 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0.00001 -3.13385 D102 0.02061 0.00000 0.00000 0.00001 0.00001 0.02062 D103 0.00788 0.00000 0.00000 0.00000 0.00000 0.00788 D104 -3.12083 -0.00000 0.00000 -0.00000 -0.00000 -3.12083 D105 3.13553 -0.00001 0.00000 -0.00001 -0.00001 3.13552 D106 -0.00353 -0.00000 0.00000 -0.00000 -0.00000 -0.00354 D107 -0.00621 -0.00000 0.00000 -0.00000 -0.00000 -0.00621 D108 3.13791 0.00000 0.00000 0.00000 0.00000 3.13792 D109 -0.00429 0.00000 0.00000 0.00000 0.00000 -0.00429 D110 -3.13950 0.00000 0.00000 0.00000 0.00000 -3.13950 D111 3.12459 0.00000 0.00000 0.00000 0.00000 3.12460 D112 -0.01062 0.00000 0.00000 0.00000 0.00000 -0.01061 D113 0.00098 0.00000 0.00000 0.00000 0.00000 0.00099 D114 -3.13908 0.00000 0.00000 0.00000 0.00000 -3.13907 D115 3.14001 -0.00000 0.00000 -0.00000 -0.00000 3.14001 D116 -0.00005 -0.00000 0.00000 -0.00000 -0.00000 -0.00005 D117 -0.00105 -0.00000 0.00000 -0.00000 -0.00000 -0.00105 D118 -3.13954 -0.00000 0.00000 -0.00000 -0.00000 -3.13954 D119 3.13419 -0.00000 0.00000 -0.00000 -0.00000 3.13419 D120 -0.00430 -0.00000 0.00000 -0.00000 -0.00000 -0.00430 D121 0.00269 -0.00000 0.00000 -0.00000 -0.00000 0.00269 D122 3.14118 0.00000 0.00000 0.00000 0.00000 3.14118 D123 -3.14042 -0.00000 0.00000 -0.00000 -0.00000 -3.14042 D124 -0.00193 0.00000 0.00000 0.00000 0.00000 -0.00193 Item Value Threshold Converged? Maximum Force 0.041057 0.000002 NO RMS Force 0.002547 0.000001 NO Maximum Displacement 0.044450 0.000006 NO RMS Displacement 0.003140 0.000004 NO Predicted change in Energy=-1.969486D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.755543 -1.549497 2.613439 2 9 0 -3.555905 -0.925237 1.740231 3 9 0 -6.938074 -0.986935 -1.492549 4 8 0 -0.783497 0.307931 -1.221115 5 7 0 -2.203426 2.003423 0.787313 6 7 0 1.569095 -1.037775 0.239312 7 7 0 -1.992682 2.744076 -0.320231 8 7 0 -3.828621 3.466156 0.770038 9 7 0 8.687039 0.774258 -1.731027 10 6 0 -1.506476 -0.179477 -0.116970 11 6 0 -0.867124 -1.538480 0.288620 12 6 0 -1.387657 0.832592 1.047905 13 6 0 -2.976106 -0.397473 -0.489923 14 6 0 -0.779917 -2.487830 -0.909006 15 6 0 0.498292 -1.350103 0.898881 16 6 0 -3.934656 -0.764786 0.452472 17 6 0 -3.419857 -0.236886 -1.803164 18 6 0 2.668197 -0.931803 1.067913 19 6 0 -5.269914 -0.969010 0.151845 20 6 0 -4.751430 -0.432755 -2.158534 21 6 0 -3.306971 2.436723 1.415593 22 6 0 2.414169 -1.171504 2.390904 23 6 0 -5.651700 -0.795536 -1.169952 24 6 0 3.972943 -0.573973 0.480199 25 6 0 -2.991135 3.609973 -0.285899 26 6 0 5.156174 -0.654941 1.226416 27 6 0 4.033681 -0.144038 -0.851560 28 6 0 6.373040 -0.306459 0.662515 29 6 0 5.246291 0.205322 -1.426608 30 6 0 6.419506 0.125955 -0.668418 31 6 0 7.679879 0.486342 -1.259199 32 1 0 -1.519719 -1.972249 1.053632 33 1 0 -0.343108 1.142273 1.132683 34 1 0 -1.718668 0.404359 1.993950 35 1 0 -0.118910 -2.066781 -1.667211 36 1 0 -1.768700 -2.645596 -1.345657 37 1 0 -0.381026 -3.453310 -0.590791 38 1 0 -1.021746 1.244524 -1.336917 39 1 0 -2.693809 0.040349 -2.558347 40 1 0 -5.980485 -1.249864 0.918887 41 1 0 -5.093164 -0.309071 -3.178937 42 1 0 -3.676918 1.980963 2.323544 43 1 0 3.093012 -1.140151 3.230131 44 1 0 -3.111503 4.368977 -1.045370 45 1 0 5.132933 -1.003826 2.253066 46 1 0 3.117059 -0.085987 -1.426519 47 1 0 7.286874 -0.372120 1.242076 48 1 0 5.290777 0.540074 -2.456883 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.443059 0.000000 3 F 8.738842 4.679075 0.000000 4 O 4.530175 4.239873 6.295171 0.000000 5 N 4.971265 3.363673 6.046230 2.987419 0.000000 6 N 2.561290 5.341446 8.681812 3.078711 4.876587 7 N 5.881661 4.489212 6.304893 2.865052 1.348938 8 N 7.040559 4.505550 5.883708 4.817869 2.186583 9 N 9.337176 12.838520 15.725865 9.495711 11.245226 10 C 3.801161 2.864527 5.660960 1.406912 2.463436 11 C 2.835129 3.116534 6.350842 2.386530 3.818307 12 C 3.566308 2.875861 6.369593 2.405977 1.450597 13 C 4.988308 2.363956 4.129155 2.416562 2.827130 14 C 3.955468 4.143219 6.365227 2.813130 5.007517 15 C 1.745178 4.162318 7.819870 2.981014 4.307884 16 C 5.223363 1.351859 3.585105 3.725777 3.282111 17 C 6.217982 3.612199 3.610665 2.754270 3.634454 18 C 2.535437 6.260311 9.941803 4.323283 5.694471 19 C 6.534719 2.337245 2.342458 4.862462 4.317699 20 C 7.371947 4.107578 2.352034 4.143895 4.594050 21 C 5.816254 3.386758 5.776126 4.225152 1.341751 22 C 1.715647 6.010475 10.128165 5.045837 5.828710 23 C 7.478989 3.588642 1.339948 4.991960 4.853416 24 C 3.981711 7.641637 11.095610 5.127957 6.699614 25 C 7.004562 4.999229 6.177855 4.080658 2.086449 26 C 4.699960 8.731402 12.400557 6.495938 7.837310 27 C 4.972698 8.057882 11.022738 4.852427 6.796984 28 C 6.075156 10.006413 13.501597 7.425736 8.882956 29 C 6.290326 9.422616 12.242736 6.034161 7.977023 30 C 6.757086 10.315785 13.429172 7.226468 8.944216 31 C 8.190751 11.714605 14.693861 8.465342 10.206345 32 H 2.790794 2.390336 6.067327 3.303894 4.042814 33 H 3.262714 3.868563 7.410732 2.535830 2.078856 34 H 3.212949 2.282025 6.429120 3.349699 2.061060 35 H 4.399570 4.972597 6.906343 2.505980 5.190034 36 H 4.821585 3.959349 5.430945 3.116001 5.133413 37 H 3.896587 4.680243 7.063360 3.834870 5.915762 38 H 5.154670 4.538575 6.325074 0.973334 2.546497 39 H 6.416620 4.489247 4.495000 2.347144 3.909932 40 H 6.952363 2.580422 2.607898 5.832239 4.986718 41 H 8.324522 5.190476 2.589806 4.773573 5.424883 42 H 5.674055 2.966630 5.831477 4.871912 2.128776 43 H 2.451864 6.817191 11.088276 6.077652 6.625834 44 H 7.960482 5.998814 6.597606 4.684292 3.127168 45 H 4.425965 8.704314 12.638794 6.985326 8.063135 46 H 4.903049 7.433781 10.095631 3.925774 6.129784 47 H 6.776809 10.868300 14.498459 8.465262 9.793662 48 H 7.116377 9.900843 12.361492 6.203049 8.296341 6 7 8 9 10 6 N 0.000000 7 N 5.225107 0.000000 8 N 7.049993 2.254054 0.000000 9 N 7.604658 10.951118 13.043903 0.000000 10 C 3.212904 2.970669 4.412458 10.364484 0.000000 11 C 2.487630 4.469661 5.835119 10.035425 1.555687 12 C 3.590888 2.427267 3.601552 10.451094 1.547687 13 C 4.647647 3.296248 4.152338 11.787376 1.531805 14 C 2.989841 5.402804 6.896647 10.046899 2.546311 15 C 1.295839 4.945047 6.475734 8.859171 2.534051 16 C 5.514639 4.084170 4.244168 12.901299 2.561818 17 C 5.450025 3.622438 4.527801 12.149261 2.550994 18 C 1.380519 6.096132 7.851078 6.853552 4.404298 19 C 6.839914 4.974949 4.704273 14.190868 3.854749 20 C 6.787102 4.591547 4.962824 13.499337 3.842116 21 C 6.101786 2.198842 1.322344 12.510847 3.526335 22 C 2.315465 6.488634 7.944025 7.754044 4.758677 23 C 7.361019 5.161327 5.024858 14.435321 4.321017 24 C 2.460004 6.873051 8.790396 5.378657 5.525963 25 C 6.532465 1.322067 1.355386 12.104107 4.073411 26 C 3.740062 8.065456 9.895366 4.822457 6.813344 27 C 2.839533 6.703773 8.802209 4.823948 5.588758 28 C 4.877685 8.958620 10.877412 3.500226 7.918996 29 C 4.224021 7.750618 9.890012 3.500729 6.889346 30 C 5.069983 8.817069 10.874292 2.586724 7.951011 31 C 6.473804 9.976847 12.059962 1.148864 9.281008 32 H 3.328233 4.935070 5.915040 10.930486 2.141148 33 H 3.034344 2.719895 4.204848 9.480497 2.159186 34 H 3.995984 3.302241 3.914648 11.058527 2.200426 35 H 2.746461 5.335703 7.093344 9.253125 2.809004 36 H 4.029652 5.490923 6.787707 11.007561 2.767703 37 H 3.213543 6.409231 7.849636 10.069870 3.494156 38 H 3.795503 2.055487 4.153728 9.728154 1.936753 39 H 5.211679 3.579229 4.909389 11.434456 2.723674 40 H 7.583071 5.778368 5.185896 15.041787 4.715451 41 H 7.523373 5.206429 5.607657 13.898347 4.717708 42 H 6.401364 3.226226 2.154574 13.067636 3.915920 43 H 3.358243 7.318236 8.670590 7.718237 5.768992 44 H 7.265767 2.101877 2.150593 12.353045 4.911871 45 H 4.093567 8.452397 10.123713 5.627277 7.097772 46 H 2.465175 5.944963 8.104632 5.644238 4.806323 47 H 5.843084 9.912701 11.769002 3.480515 8.899838 48 H 4.859011 7.903903 10.106355 3.480848 7.224652 11 12 13 14 15 11 C 0.000000 12 C 2.543511 0.000000 13 C 2.521077 2.530047 0.000000 14 C 1.530744 3.901800 3.060795 0.000000 15 C 1.507404 2.888454 3.861052 2.489316 0.000000 16 C 3.167839 3.064859 1.393501 3.843810 4.493652 17 C 3.547696 3.660903 1.395459 3.582673 4.887964 18 C 3.670674 4.423058 5.879669 4.268362 2.216311 19 C 4.441572 4.372712 2.449506 4.857190 5.828851 20 C 4.722184 4.816360 2.436655 4.643013 6.144013 21 C 4.798454 2.528279 3.431199 6.003414 5.393243 22 C 3.914225 4.502659 6.160629 4.777479 2.434875 23 C 5.056834 5.074618 2.789212 5.163935 6.512298 24 C 4.938950 5.571064 7.018658 5.308711 3.584811 25 C 5.598933 3.473329 4.012664 6.516206 6.179171 26 C 6.159563 6.713147 8.315412 6.569374 4.720847 27 C 5.221338 5.826893 7.023683 5.354193 4.125241 28 C 7.353751 7.853304 9.420346 7.641521 5.971409 29 C 6.584580 7.108161 8.297503 6.620888 5.510966 30 C 7.535333 8.024768 9.411873 7.662992 6.300472 31 C 8.918907 9.362843 10.720211 8.974212 7.720429 32 H 1.095116 2.807954 2.642639 2.159880 2.117400 33 H 2.858929 1.092782 3.454901 4.187713 2.640938 34 H 2.721746 1.089933 2.897190 4.203946 3.031868 35 H 2.159676 4.169884 3.512288 1.090452 2.734848 36 H 2.170117 4.239354 2.691499 1.092359 3.443183 37 H 2.162459 4.697615 4.010331 1.092029 2.723198 38 H 3.226668 2.447642 2.689437 3.764578 3.747185 39 H 3.732921 3.916469 2.133016 3.574213 4.906658 40 H 5.160135 5.044535 3.426019 5.649748 6.479583 41 H 5.603107 5.735884 3.423529 5.338884 6.998338 42 H 4.941896 2.861246 3.750159 6.229936 5.527933 43 H 4.949124 5.360058 7.157133 5.826514 3.494478 44 H 6.458700 4.456396 4.800614 7.243665 7.036946 45 H 6.336054 6.880621 8.581850 6.867514 4.840828 46 H 4.574402 5.221018 6.172592 4.606853 3.723361 47 H 8.291994 8.759939 10.408132 8.612578 6.867247 48 H 7.055347 7.547886 8.549227 6.958265 6.148320 16 17 18 19 20 16 C 0.000000 17 C 2.373097 0.000000 18 C 6.633576 6.766860 0.000000 19 C 1.383835 2.789404 7.990881 0.000000 20 C 2.755851 1.392027 8.106163 2.427807 0.000000 21 C 3.401654 4.185848 6.868077 4.129070 4.805700 22 C 6.650603 7.245659 1.368317 8.006218 8.519915 23 C 2.362508 2.386246 8.616687 1.386723 1.385421 24 C 7.909949 7.744731 1.475064 9.257120 9.115785 25 C 4.535851 4.157429 7.381637 5.133375 4.790516 26 C 9.124376 9.105022 2.508347 10.486022 10.472243 27 C 8.098161 7.514612 2.483847 9.393843 8.886490 28 C 10.320018 10.098775 3.779056 11.672966 11.477286 29 C 9.421350 8.685590 3.763278 10.698651 10.044764 30 C 10.452678 9.911225 4.266851 11.769211 11.283723 31 C 11.806463 11.136566 5.704695 13.107488 12.497639 32 H 2.766095 3.844905 4.315248 3.985433 4.809575 33 H 4.122958 4.470757 3.657040 5.449127 5.722423 34 H 2.941711 4.209907 4.678403 4.229757 5.209754 35 H 4.555015 3.776672 4.066576 5.571975 4.936768 36 H 3.385569 2.955929 5.333710 4.160764 3.801857 37 H 4.576554 4.587998 4.290345 5.533939 5.539134 38 H 3.965385 2.857079 4.912768 5.016281 4.171194 39 H 3.354545 1.083654 6.545682 3.873017 2.148832 40 H 2.153662 3.872015 8.655811 1.082656 3.413029 41 H 3.838873 2.167469 8.869175 3.400128 1.083191 42 H 3.332639 4.691978 7.093751 3.994528 5.202849 43 H 7.566004 8.280544 2.213382 8.913118 9.543238 44 H 5.410789 4.677960 8.122141 5.881000 5.194720 45 H 9.247726 9.496916 2.735817 10.612990 10.839233 46 H 7.329261 6.549497 2.671905 8.579760 7.910071 47 H 11.256127 11.132200 4.655723 12.618154 12.509540 48 H 9.760923 8.769616 4.633415 10.982304 10.093628 21 22 23 24 25 21 C 0.000000 22 C 6.833885 0.000000 23 C 4.757131 8.824925 0.000000 24 C 7.933247 2.537245 9.767592 0.000000 25 C 2.090776 7.697084 5.221941 8.160312 0.000000 26 C 9.012158 3.023484 11.071246 1.401225 9.319615 27 C 8.104658 3.767237 9.712489 1.400755 7.985024 28 C 10.089340 4.405484 12.173394 2.421832 10.194395 29 C 9.285233 4.948733 10.946863 2.421700 8.985991 30 C 10.212106 5.204380 12.116712 2.791933 10.042154 31 C 11.474728 6.618112 13.393363 4.229793 11.161313 32 H 4.771196 4.231426 4.837588 5.696783 5.926264 33 H 3.246556 3.813039 6.102326 4.690366 3.887668 34 H 2.643427 4.440862 5.188331 5.970176 4.134349 35 H 6.320519 4.866858 5.698693 4.856243 6.510240 36 H 5.985044 5.799244 4.304798 6.371172 6.461391 37 H 6.875989 4.680840 5.931205 5.328663 7.536285 38 H 3.770929 5.615991 5.062232 5.617451 3.252457 39 H 4.680895 7.214923 3.372753 7.352260 4.242008 40 H 4.580973 8.523097 2.162813 9.985990 5.831444 41 H 5.642657 9.387597 2.141175 9.780273 5.305384 42 H 1.081180 6.858858 4.879880 8.273209 3.151692 43 H 7.552904 1.079867 9.795381 2.942271 8.481921 44 H 3.134989 8.546225 5.756762 8.772086 1.080450 45 H 9.152634 2.727414 11.316746 2.161806 9.681630 46 H 7.463902 4.030523 8.801161 2.146215 7.229880 47 H 10.961262 5.069721 13.168290 3.406368 11.127858 48 H 9.618452 5.891129 11.098552 3.406499 9.095466 26 27 28 29 30 26 C 0.000000 27 C 2.416401 0.000000 28 C 1.385708 2.791309 0.000000 29 C 2.790467 1.386779 2.428151 0.000000 30 C 2.407530 2.408028 1.400187 1.399137 0.000000 31 C 3.721545 3.722675 2.455473 2.455473 1.437860 32 H 6.806813 6.149176 8.076105 7.528101 8.390424 33 H 5.786265 4.974746 6.886692 6.218459 7.071762 34 H 6.998191 6.441054 8.231264 7.762118 8.567122 35 H 6.180038 4.648251 7.118411 5.831443 6.968254 36 H 7.650631 6.337945 8.705875 7.572608 8.671036 37 H 6.464805 5.523488 7.555850 6.763940 7.685337 38 H 6.953081 5.265076 7.815762 6.354233 7.554490 39 H 8.742430 6.943072 9.628187 8.022047 9.307614 40 H 11.156777 10.229411 12.392147 11.561116 12.576652 41 H 11.161348 9.420362 12.092585 10.499505 11.791248 42 H 9.283060 8.605245 10.439970 9.840742 10.692552 43 H 2.916666 4.305496 4.248091 5.303972 5.278945 44 H 9.937568 8.453314 10.711355 9.345271 10.439610 45 H 1.084560 3.403864 2.134019 3.874905 3.386258 46 H 3.394077 1.083579 3.874801 2.149067 3.394966 47 H 2.149446 3.875383 1.084110 3.408708 2.156477 48 H 3.874644 2.150666 3.408600 1.084207 2.155024 31 32 33 34 35 31 C 0.000000 32 H 9.799309 0.000000 33 H 8.397599 3.330302 0.000000 34 H 9.945973 2.563599 1.782825 0.000000 35 H 8.216205 3.061730 4.264704 4.697857 0.000000 36 H 9.954504 2.504392 4.745781 4.523020 1.777704 37 H 8.996990 2.488834 4.908278 4.832368 1.774781 38 H 8.734939 4.038605 2.563187 3.505175 3.448035 39 H 10.464229 4.298306 4.512619 4.669777 3.444449 40 H 13.941449 4.520888 6.127646 4.696307 6.458584 41 H 12.940970 5.783625 6.577196 6.217313 5.487993 42 H 12.001949 4.679110 3.638109 2.535559 6.705951 43 H 6.621096 5.167864 4.627707 5.202491 5.929506 44 H 11.470593 6.866639 4.776981 5.186102 7.124695 45 H 4.587324 6.828928 5.987322 6.999611 6.639299 46 H 4.601617 5.586488 4.475589 5.943425 3.801707 47 H 2.673534 8.952765 7.779587 9.070172 8.135199 48 H 2.673039 8.063395 6.707331 8.304255 6.056731 36 37 38 39 40 36 H 0.000000 37 H 1.774222 0.000000 38 H 3.961193 4.799674 0.000000 39 H 3.088810 4.628811 2.395354 0.000000 40 H 4.981501 6.203889 5.991636 4.955607 0.000000 41 H 4.457839 6.228080 4.731082 2.502825 4.297044 42 H 6.205593 6.991965 4.581621 5.344655 4.209243 43 H 6.844008 5.658542 6.593621 8.269665 9.363879 44 H 7.148254 8.297609 3.770184 4.604409 6.607627 45 H 7.954794 6.670175 7.471488 9.246506 11.195919 46 H 5.516229 4.926856 4.348333 5.921418 9.466829 47 H 9.688575 8.464623 8.848611 10.687721 13.300289 48 H 7.824292 7.183229 6.449692 8.000852 11.901304 41 42 43 44 45 41 H 0.000000 42 H 6.125954 0.000000 43 H 10.429781 7.509675 0.000000 44 H 5.510283 4.167959 9.334153 0.000000 45 H 11.600104 9.302011 2.265947 10.378700 0.000000 46 H 8.398125 8.030777 4.774539 7.667266 4.294825 47 H 13.145900 11.265492 4.704329 11.654898 2.461832 48 H 10.443594 10.263927 6.324195 9.340834 4.959048 46 47 48 46 H 0.000000 47 H 4.958894 0.000000 48 H 2.485689 4.301023 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2893682 0.0617599 0.0598725 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3108.1543291932 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : TetraHydroFuran, Eps= 7.425700 Eps(inf)= 1.974025 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-44069.chk" B after Tr= -0.000429 -0.000140 0.000226 Rot= 1.000000 0.000005 0.000012 0.000010 Ang= 0.00 deg. ExpMin= 1.17D-01 ExpMax= 2.19D+04 ExpMxC= 3.30D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 1009 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 1009 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= 41314563. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 1666. Iteration 1 A*A^-1 deviation from orthogonality is 3.23D-15 for 3434 3136. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 1666. Iteration 1 A^-1*A deviation from orthogonality is 1.89D-15 for 2777 30. Error on total polarization charges = 0.00945 SCF Done: E(RM062X) = -1794.87981402 A.U. after 10 cycles NFock= 10 Conv=0.79D-08 -V/T= 2.0070 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000020837 -0.000007009 -0.000005160 2 9 0.000000129 -0.000004183 -0.000000884 3 9 -0.000002081 0.000001733 0.000000030 4 8 0.000000670 0.000003825 -0.000000233 5 7 0.000035437 0.000034394 0.000040464 6 7 -0.000002723 0.000001268 0.000004858 7 7 -0.000008909 -0.000005710 -0.000001062 8 7 -0.000002995 -0.000002034 0.000002247 9 7 0.020419078 0.005840068 -0.009567640 10 6 0.000007103 -0.000002735 -0.000004631 11 6 0.000004277 0.000005125 -0.000002057 12 6 -0.000006785 -0.000020157 -0.000013618 13 6 -0.000005662 0.000021236 0.000012059 14 6 0.000009381 0.000004040 -0.000003215 15 6 -0.000014045 -0.000025450 0.000023632 16 6 -0.000000810 0.000006719 0.000001606 17 6 0.000001891 -0.000011344 -0.000001721 18 6 -0.000001624 -0.000026371 0.000020745 19 6 0.000000042 -0.000002805 -0.000000536 20 6 -0.000001638 0.000005231 0.000001348 21 6 -0.000019582 -0.000024691 -0.000018649 22 6 0.000002106 0.000023747 -0.000014214 23 6 0.000001958 -0.000002000 -0.000000037 24 6 0.000055613 0.000015550 -0.000030788 25 6 -0.000001409 -0.000000531 0.000004329 26 6 -0.000093635 -0.000022244 -0.000001394 27 6 -0.000059284 -0.000021635 0.000066656 28 6 0.000006966 0.000079571 -0.000239038 29 6 0.000211179 -0.000009990 0.000139581 30 6 -0.000510713 -0.000144928 0.000233983 31 6 -0.019981533 -0.005708377 0.009361278 32 1 -0.000016398 -0.000001777 -0.000015915 33 1 -0.000000965 0.000001226 0.000000420 34 1 0.000006390 -0.000005174 0.000001212 35 1 -0.000004520 0.000004399 -0.000004310 36 1 -0.000001597 -0.000004162 0.000000289 37 1 0.000005116 0.000002341 -0.000004360 38 1 -0.000007382 -0.000002082 -0.000003393 39 1 0.000000271 0.000001015 0.000000730 40 1 -0.000000240 0.000000722 0.000000226 41 1 -0.000000307 0.000000996 0.000000278 42 1 0.000009664 0.000007464 0.000011983 43 1 0.000000869 -0.000005436 -0.000005196 44 1 -0.000000402 0.000001171 0.000005852 45 1 -0.000010624 -0.000004774 0.000004305 46 1 -0.000008002 0.000000204 0.000005413 47 1 0.000006225 -0.000003562 0.000000236 48 1 0.000000342 0.000007115 -0.000005706 ------------------------------------------------------------------- Cartesian Forces: Max 0.020419078 RMS 0.002716417 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.023292851 RMS 0.001445040 Search for a local minimum. Step number 124 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 63 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 -1 0 0 0 ITU= -1 0 0 -1 0 -1 -1 0 0 -1 0 -1 0 0 -1 -1 0 -1 0 0 ITU= -1 -1 0 0 -1 0 -1 -1 0 0 -1 0 0 -1 -1 -1 0 -1 0 0 Use linear search instead of GDIIS. Skip linear search -- no minimum in search direction. Steepest descent instead of Quadratic search. Steepest descent step scaled to max of 0.05000. Iteration 1 RMS(Cart)= 0.00313612 RMS(Int)= 0.00000013 Iteration 2 RMS(Cart)= 0.00000034 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29791 -0.00001 0.00000 -0.00003 -0.00003 3.29788 R2 3.24210 0.00002 0.00000 0.00005 0.00005 3.24215 R3 2.55464 -0.00000 0.00000 -0.00000 -0.00000 2.55464 R4 2.53213 0.00000 0.00000 0.00000 0.00000 2.53214 R5 2.65868 0.00000 0.00000 0.00000 0.00000 2.65868 R6 1.83933 -0.00000 0.00000 -0.00000 -0.00000 1.83933 R7 2.54912 -0.00000 0.00000 -0.00000 -0.00000 2.54912 R8 2.74123 0.00000 0.00000 0.00001 0.00001 2.74124 R9 2.53554 -0.00000 0.00000 -0.00000 -0.00000 2.53554 R10 2.44878 0.00001 0.00000 0.00003 0.00003 2.44881 R11 2.60880 0.00001 0.00000 0.00002 0.00002 2.60883 R12 2.49835 0.00000 0.00000 0.00000 0.00000 2.49835 R13 2.49887 0.00000 0.00000 0.00000 0.00000 2.49887 R14 2.56131 -0.00000 0.00000 -0.00000 -0.00000 2.56131 R15 2.17104 0.02329 0.00000 0.05000 0.05000 2.22104 R16 2.93982 0.00000 0.00000 0.00000 0.00000 2.93982 R17 2.92470 -0.00000 0.00000 -0.00000 -0.00000 2.92470 R18 2.89469 0.00000 0.00000 0.00000 0.00000 2.89469 R19 2.89269 -0.00000 0.00000 -0.00000 -0.00000 2.89269 R20 2.84858 0.00000 0.00000 0.00000 0.00000 2.84859 R21 2.06947 0.00000 0.00000 0.00000 0.00000 2.06947 R22 2.06506 -0.00000 0.00000 -0.00000 -0.00000 2.06506 R23 2.05967 -0.00000 0.00000 -0.00000 -0.00000 2.05967 R24 2.63333 0.00000 0.00000 0.00000 0.00000 2.63334 R25 2.63704 -0.00000 0.00000 -0.00000 -0.00000 2.63704 R26 2.06066 -0.00000 0.00000 -0.00000 -0.00000 2.06066 R27 2.06426 0.00000 0.00000 0.00000 0.00000 2.06426 R28 2.06364 0.00000 0.00000 0.00000 0.00000 2.06364 R29 2.61507 0.00000 0.00000 0.00000 0.00000 2.61507 R30 2.63055 0.00000 0.00000 0.00000 0.00000 2.63055 R31 2.04781 0.00000 0.00000 0.00000 0.00000 2.04781 R32 2.58574 -0.00001 0.00000 -0.00002 -0.00002 2.58573 R33 2.78747 0.00004 0.00000 0.00010 0.00010 2.78756 R34 2.62053 -0.00000 0.00000 -0.00000 -0.00000 2.62053 R35 2.04592 0.00000 0.00000 0.00000 0.00000 2.04592 R36 2.61807 -0.00000 0.00000 -0.00000 -0.00000 2.61807 R37 2.04693 0.00000 0.00000 0.00000 0.00000 2.04693 R38 2.04313 -0.00000 0.00000 -0.00000 -0.00000 2.04313 R39 2.04065 -0.00000 0.00000 -0.00001 -0.00001 2.04065 R40 2.64793 -0.00007 0.00000 -0.00015 -0.00015 2.64778 R41 2.64704 -0.00007 0.00000 -0.00015 -0.00015 2.64690 R42 2.04175 0.00000 0.00000 0.00000 0.00000 2.04175 R43 2.61861 0.00009 0.00000 0.00019 0.00019 2.61880 R44 2.04952 0.00001 0.00000 0.00002 0.00002 2.04954 R45 2.62063 0.00009 0.00000 0.00019 0.00019 2.62082 R46 2.04767 0.00000 0.00000 0.00001 0.00001 2.04767 R47 2.64597 -0.00017 0.00000 -0.00037 -0.00037 2.64560 R48 2.04867 0.00001 0.00000 0.00001 0.00001 2.04868 R49 2.64399 -0.00018 0.00000 -0.00038 -0.00038 2.64361 R50 2.04885 0.00001 0.00000 0.00001 0.00001 2.04887 R51 2.71716 0.00050 0.00000 0.00107 0.00107 2.71823 A1 1.56070 -0.00000 0.00000 -0.00001 -0.00001 1.56069 A2 1.87648 -0.00000 0.00000 -0.00000 -0.00000 1.87648 A3 2.09764 0.00000 0.00000 0.00000 0.00000 2.09764 A4 1.91308 -0.00000 0.00000 -0.00000 -0.00000 1.91308 A5 2.26408 -0.00000 0.00000 -0.00000 -0.00000 2.26407 A6 1.95077 0.00001 0.00000 0.00003 0.00003 1.95079 A7 1.79292 0.00000 0.00000 0.00000 0.00000 1.79292 A8 1.79177 -0.00000 0.00000 -0.00000 -0.00000 1.79177 A9 1.87136 0.00000 0.00000 0.00000 0.00000 1.87136 A10 1.90148 0.00000 0.00000 0.00000 0.00000 1.90148 A11 1.92970 -0.00000 0.00000 -0.00000 -0.00000 1.92969 A12 1.92140 -0.00000 0.00000 -0.00000 -0.00000 1.92140 A13 1.91076 -0.00000 0.00000 -0.00000 -0.00000 1.91076 A14 1.92833 0.00000 0.00000 0.00000 0.00000 1.92834 A15 1.94037 -0.00000 0.00000 -0.00000 -0.00000 1.94036 A16 1.94835 0.00000 0.00000 0.00000 0.00000 1.94835 A17 1.85796 -0.00000 0.00000 -0.00000 -0.00000 1.85796 A18 1.92052 0.00000 0.00000 0.00000 0.00000 1.92053 A19 1.91223 -0.00000 0.00000 -0.00000 -0.00000 1.91223 A20 1.88228 -0.00000 0.00000 -0.00000 -0.00000 1.88228 A21 1.92775 0.00000 0.00000 0.00000 0.00000 1.92775 A22 1.89943 0.00000 0.00000 0.00000 0.00000 1.89943 A23 1.87786 -0.00000 0.00000 -0.00000 -0.00000 1.87786 A24 1.89345 -0.00000 0.00000 -0.00000 -0.00000 1.89345 A25 1.95309 0.00000 0.00000 0.00000 0.00000 1.95309 A26 1.91166 -0.00000 0.00000 -0.00000 -0.00000 1.91165 A27 2.13271 0.00000 0.00000 0.00000 0.00000 2.13272 A28 2.11512 -0.00000 0.00000 -0.00000 -0.00000 2.11512 A29 2.03535 -0.00000 0.00000 -0.00000 -0.00000 2.03535 A30 1.91672 -0.00000 0.00000 -0.00000 -0.00000 1.91672 A31 1.92917 0.00000 0.00000 0.00000 0.00000 1.92917 A32 1.91893 -0.00000 0.00000 -0.00000 -0.00000 1.91893 A33 1.90342 -0.00000 0.00000 -0.00000 -0.00000 1.90342 A34 1.89924 0.00000 0.00000 0.00000 0.00000 1.89924 A35 1.89592 -0.00000 0.00000 -0.00000 -0.00000 1.89592 A36 1.98864 -0.00000 0.00000 -0.00001 -0.00001 1.98863 A37 2.11412 0.00000 0.00000 0.00000 0.00000 2.11412 A38 2.18042 0.00000 0.00000 0.00001 0.00001 2.18043 A39 2.07462 0.00000 0.00000 0.00000 0.00000 2.07462 A40 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-0.00000 -0.00430 D121 0.00269 -0.00000 0.00000 -0.00000 -0.00000 0.00269 D122 3.14118 0.00000 0.00000 0.00000 0.00000 3.14119 D123 -3.14042 -0.00000 0.00000 -0.00000 -0.00000 -3.14043 D124 -0.00193 -0.00000 0.00000 -0.00000 -0.00000 -0.00193 Item Value Threshold Converged? Maximum Force 0.023293 0.000002 NO RMS Force 0.001445 0.000001 NO Maximum Displacement 0.044361 0.000006 NO RMS Displacement 0.003136 0.000004 NO Predicted change in Energy=-7.327951D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.754735 -1.549721 2.613721 2 9 0 -3.556601 -0.925148 1.740273 3 9 0 -6.938598 -0.986741 -1.492691 4 8 0 -0.783957 0.307759 -1.220969 5 7 0 -2.203873 2.003375 0.787377 6 7 0 1.568497 -1.038037 0.239663 7 7 0 -1.993060 2.743989 -0.320180 8 7 0 -3.829000 3.466186 0.770009 9 7 0 8.710514 0.780616 -1.741224 10 6 0 -1.507017 -0.179585 -0.116847 11 6 0 -0.867771 -1.538621 0.288800 12 6 0 -1.388184 0.832495 1.048016 13 6 0 -2.976643 -0.397496 -0.489867 14 6 0 -0.780539 -2.487986 -0.908812 15 6 0 0.497616 -1.350319 0.899157 16 6 0 -3.935269 -0.764715 0.452488 17 6 0 -3.420313 -0.236930 -1.803138 18 6 0 2.667570 -0.932109 1.068328 19 6 0 -5.270525 -0.968864 0.151794 20 6 0 -4.751880 -0.432725 -2.158575 21 6 0 -3.307419 2.436743 1.415607 22 6 0 2.413417 -1.171798 2.391287 23 6 0 -5.652228 -0.795413 -1.170030 24 6 0 3.972419 -0.574309 0.480696 25 6 0 -2.991472 3.609935 -0.285904 26 6 0 5.155555 -0.655324 1.226906 27 6 0 4.033359 -0.144343 -0.850962 28 6 0 6.372527 -0.306826 0.662997 29 6 0 5.246163 0.204998 -1.425853 30 6 0 6.419176 0.125584 -0.667725 31 6 0 7.680109 0.486088 -1.258622 32 1 0 -1.520445 -1.972345 1.053771 33 1 0 -0.343618 1.142111 1.132829 34 1 0 -1.719254 0.404297 1.994056 35 1 0 -0.119462 -2.066979 -1.666978 36 1 0 -1.769303 -2.645705 -1.345526 37 1 0 -0.381721 -3.453485 -0.590562 38 1 0 -1.022152 1.244360 -1.336803 39 1 0 -2.694205 0.040229 -2.558291 40 1 0 -5.981156 -1.249644 0.918808 41 1 0 -5.093550 -0.309060 -3.179002 42 1 0 -3.677411 1.981031 2.323563 43 1 0 3.092198 -1.140474 3.230562 44 1 0 -3.111779 4.368925 -1.045399 45 1 0 5.132253 -1.004241 2.253552 46 1 0 3.116808 -0.086214 -1.426032 47 1 0 7.286324 -0.372544 1.242623 48 1 0 5.290764 0.539795 -2.456116 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.443041 0.000000 3 F 8.738818 4.679077 0.000000 4 O 4.530193 4.239879 6.295170 0.000000 5 N 4.971255 3.363648 6.046249 2.987428 0.000000 6 N 2.561284 5.341461 8.681841 3.078743 4.876572 7 N 5.881674 4.489175 6.304877 2.865060 1.348938 8 N 7.040541 4.505489 5.883704 4.817877 2.186586 9 N 9.364317 12.865169 15.750556 9.520464 11.269995 10 C 3.801157 2.864534 5.660965 1.406913 2.463441 11 C 2.835120 3.116558 6.350845 2.386534 3.818309 12 C 3.566298 2.875859 6.369609 2.405979 1.450600 13 C 4.988292 2.363957 4.129159 2.416560 2.827137 14 C 3.955457 4.143264 6.365245 2.813119 5.007520 15 C 1.745164 4.162322 7.819873 2.981038 4.307876 16 C 5.223342 1.351858 3.585108 3.725779 3.282104 17 C 6.217965 3.612199 3.610668 2.754265 3.634482 18 C 2.535473 6.260341 9.941845 4.323332 5.694467 19 C 6.534695 2.337245 2.342460 4.862462 4.317699 20 C 7.371926 4.107577 2.352036 4.143891 4.594079 21 C 5.816224 3.386711 5.776149 4.225159 1.341751 22 C 1.715671 6.010471 10.128165 5.045859 5.828689 23 C 7.478965 3.588641 1.339950 4.991958 4.853433 24 C 3.981798 7.641712 11.095704 5.128043 6.699633 25 C 7.004565 4.999174 6.177829 4.080666 2.086451 26 C 4.700045 8.731439 12.400588 6.495955 7.837285 27 C 4.972775 8.058018 11.022944 4.852612 6.797051 28 C 6.075336 10.006520 13.501679 7.425787 8.882969 29 C 6.290478 9.422857 12.243084 6.034475 7.977191 30 C 6.757250 10.315940 13.429370 7.226645 8.944294 31 C 8.191482 11.715316 14.694578 8.466029 10.206928 32 H 2.790788 2.390364 6.067312 3.303896 4.042819 33 H 3.262726 3.868567 7.410744 2.535825 2.078860 34 H 3.212910 2.282033 6.429148 3.349700 2.061063 35 H 4.399563 4.972632 6.906368 2.505965 5.190030 36 H 4.821575 3.959408 5.430969 3.115987 5.133427 37 H 3.896572 4.680293 7.063378 3.834861 5.915764 38 H 5.154693 4.538568 6.325065 0.973333 2.546509 39 H 6.416606 4.489247 4.495002 2.347136 3.909970 40 H 6.952338 2.580421 2.607899 5.832240 4.986710 41 H 8.324500 5.190476 2.589807 4.773567 5.424919 42 H 5.674004 2.966597 5.831535 4.871922 2.128775 43 H 2.451879 6.817173 11.088265 6.077671 6.625805 44 H 7.960493 5.998753 6.597558 4.684298 3.127169 45 H 4.426052 8.704361 12.638833 6.985355 8.063136 46 H 4.903146 7.433955 10.095869 3.925969 6.129861 47 H 6.776969 10.868397 14.498538 8.465314 9.793675 48 H 7.116521 9.901091 12.361868 6.203359 8.296499 6 7 8 9 10 6 N 0.000000 7 N 5.225116 0.000000 8 N 7.049984 2.254053 0.000000 9 N 7.631501 10.974547 13.067440 0.000000 10 C 3.212916 2.970668 4.412456 10.390309 0.000000 11 C 2.487650 4.469662 5.835112 10.061977 1.555688 12 C 3.590862 2.427271 3.601556 10.476938 1.547687 13 C 4.647667 3.296233 4.152329 11.812852 1.531806 14 C 2.989869 5.402800 6.896645 10.072574 2.546309 15 C 1.295855 4.945059 6.475724 8.886180 2.534055 16 C 5.514658 4.084140 4.244130 12.927345 2.561822 17 C 5.450050 3.622443 4.527822 12.173586 2.550994 18 C 1.380531 6.096156 7.851078 6.880710 4.404328 19 C 6.839937 4.974918 4.704238 14.216668 3.854753 20 C 6.787129 4.591546 4.962844 13.523403 3.842118 21 C 6.101762 2.198840 1.322345 12.535511 3.526335 22 C 2.315441 6.488642 7.944004 7.780938 4.758679 23 C 7.361045 5.161310 5.024852 14.460238 4.321020 24 C 2.460077 6.873095 8.790417 5.405765 5.526036 25 C 6.532471 1.322068 1.355385 12.126808 4.073407 26 C 3.740067 8.065451 9.895344 4.848654 6.813359 27 C 2.839665 6.703873 8.802281 4.850144 5.588911 28 C 4.877764 8.958636 10.877418 3.525477 7.919063 29 C 4.224252 7.750828 9.890184 3.525978 6.889618 30 C 5.070153 8.817173 10.874365 2.613751 7.951172 31 C 6.474536 9.977424 12.060511 1.175323 9.281706 32 H 3.328253 4.935069 5.915029 10.957340 2.141148 33 H 3.034300 2.719908 4.204860 9.506217 2.159182 34 H 3.995939 3.302244 3.914650 11.084854 2.200426 35 H 2.746490 5.335696 7.093342 9.278080 2.808998 36 H 4.029682 5.490920 6.787714 11.032807 2.767706 37 H 3.213567 6.409227 7.849632 10.095561 3.494154 38 H 3.795530 2.055498 4.153741 9.752097 1.936752 39 H 5.211702 3.579254 4.909432 11.457896 2.723671 40 H 7.583092 5.778330 5.185843 15.067942 4.715456 41 H 7.523400 5.206439 5.607696 13.921450 4.717708 42 H 6.401326 3.226223 2.154575 13.092906 3.915926 43 H 3.358218 7.318241 8.670560 7.744334 5.768988 44 H 7.265783 2.101878 2.150593 12.374439 4.911864 45 H 4.093561 8.452420 10.123719 5.652247 7.097799 46 H 2.465314 5.945057 8.104714 5.669240 4.806499 47 H 5.843146 9.912724 11.769012 3.501633 8.899901 48 H 4.859222 7.904099 10.106520 3.501965 7.224922 11 12 13 14 15 11 C 0.000000 12 C 2.543507 0.000000 13 C 2.521077 2.530052 0.000000 14 C 1.530744 3.901794 3.060806 0.000000 15 C 1.507407 2.888438 3.861054 2.489321 0.000000 16 C 3.167850 3.064862 1.393502 3.843842 4.493653 17 C 3.547686 3.660915 1.395459 3.582664 4.887965 18 C 3.670716 4.423051 5.879705 4.268406 2.216353 19 C 4.441581 4.372720 2.449507 4.857220 5.828852 20 C 4.722177 4.816374 2.436656 4.643011 6.144014 21 C 4.798447 2.528280 3.431202 6.003415 5.393223 22 C 3.914231 4.502636 6.160628 4.777485 2.434875 23 C 5.056834 5.074632 2.789214 5.163951 6.512299 24 C 4.939044 5.571086 7.018740 5.308813 3.584907 25 C 5.598930 3.473334 4.012645 6.516200 6.179176 26 C 6.159603 6.713131 8.315433 6.569411 4.720894 27 C 5.221508 5.826959 7.023860 5.354402 4.125382 28 C 7.353860 7.853338 9.420419 7.641623 5.971535 29 C 6.584863 7.108328 8.297807 6.621225 5.511205 30 C 7.535524 8.024859 9.412049 7.663209 6.300658 31 C 8.919653 9.363467 10.720918 8.974968 7.721180 32 H 1.095117 2.807962 2.642628 2.159879 2.117402 33 H 2.858924 1.092782 3.454902 4.187696 2.640926 34 H 2.721737 1.089932 2.897201 4.203942 3.031830 35 H 2.159675 4.169868 3.512300 1.090452 2.734856 36 H 2.170120 4.239360 2.691518 1.092360 3.443190 37 H 2.162458 4.697608 4.010340 1.092029 2.723197 38 H 3.226671 2.447647 2.689429 3.764566 3.747209 39 H 3.732902 3.916482 2.133015 3.574180 4.906658 40 H 5.160148 5.044541 3.426021 5.649788 6.479584 41 H 5.603095 5.735902 3.423531 5.338871 6.998338 42 H 4.941892 2.861244 3.750180 6.229946 5.527900 43 H 4.949124 5.360030 7.157124 5.826516 3.494472 44 H 6.458696 4.456400 4.800587 7.243656 7.036958 45 H 6.336095 6.880626 8.581881 6.867544 4.840870 46 H 4.574604 5.221100 6.172799 4.607097 3.723524 47 H 8.292091 8.759970 10.408201 8.612668 6.867356 48 H 7.055630 7.548043 8.549542 6.958615 6.148549 16 17 18 19 20 16 C 0.000000 17 C 2.373096 0.000000 18 C 6.633609 6.766899 0.000000 19 C 1.383836 2.789403 7.990916 0.000000 20 C 2.755852 1.392028 8.106203 2.427806 0.000000 21 C 3.401636 4.185879 6.868061 4.129063 4.805735 22 C 6.650600 7.245660 1.368308 8.006215 8.519915 23 C 2.362510 2.386246 8.616726 1.386723 1.385421 24 C 7.910030 7.744818 1.475114 9.257206 9.115875 25 C 4.535806 4.157435 7.381657 5.133328 4.790515 26 C 9.124406 9.105039 2.508351 10.486054 10.472263 27 C 8.098326 7.514815 2.483873 9.394020 8.886700 28 C 10.320109 10.098833 3.779150 11.673058 11.477350 29 C 9.421635 8.685934 3.763388 10.698955 10.045120 30 C 10.452849 9.911414 4.266983 11.769390 11.283919 31 C 11.807177 11.137264 5.705394 13.108207 12.498340 32 H 2.766096 3.844879 4.315295 3.985428 4.809549 33 H 4.122961 4.470761 3.657022 5.449134 5.722431 34 H 2.941725 4.209924 4.678374 4.229778 5.209776 35 H 4.555043 3.776671 4.066617 5.572006 4.936775 36 H 3.385615 2.955917 5.333756 4.160808 3.801853 37 H 4.576586 4.587986 4.290388 5.533972 5.539128 38 H 3.965375 2.857073 4.912813 5.016269 4.171186 39 H 3.354544 1.083654 6.545719 3.873016 2.148833 40 H 2.153662 3.872014 8.655845 1.082656 3.413028 41 H 3.838873 2.167469 8.869215 3.400127 1.083191 42 H 3.332647 4.692026 7.093715 3.994555 5.202909 43 H 7.565989 8.280539 2.213364 8.913102 9.543231 44 H 5.410736 4.677954 8.122172 5.880939 5.194703 45 H 9.247766 9.496941 2.735804 10.613031 10.839261 46 H 7.329461 6.549723 2.671925 8.579974 7.910305 47 H 11.256211 11.132257 4.655790 12.618240 12.509601 48 H 9.761220 8.769980 4.633502 10.982626 10.094009 21 22 23 24 25 21 C 0.000000 22 C 6.833848 0.000000 23 C 4.757150 8.824923 0.000000 24 C 7.933255 2.537290 9.767682 0.000000 25 C 2.090775 7.697087 5.221914 8.160352 0.000000 26 C 9.012126 3.023550 11.071274 1.401144 9.319607 27 C 8.104712 3.767235 9.712687 1.400677 7.985120 28 C 10.089349 4.405647 12.173473 2.421839 10.194406 29 C 9.285383 4.948796 10.947200 2.421708 8.986195 30 C 10.212168 5.204505 12.116903 2.792014 10.042250 31 C 11.475292 6.618797 13.394078 4.230442 11.161865 32 H 4.771190 4.231441 4.837571 5.696882 5.926255 33 H 3.246560 3.813022 6.102335 4.690368 3.887683 34 H 2.643427 4.440815 5.188355 5.970181 4.134352 35 H 6.320515 4.866861 5.698714 4.856341 6.510235 36 H 5.985059 5.799252 4.304821 6.371275 6.461387 37 H 6.875987 4.680845 5.931220 5.328769 7.536279 38 H 3.770939 5.616014 5.062222 5.617526 3.252468 39 H 4.680937 7.214924 3.372754 7.352344 4.242041 40 H 4.580952 8.523093 2.162813 9.986074 5.831384 41 H 5.642705 9.387597 2.141175 9.780364 5.305400 42 H 1.081180 6.858798 4.879931 8.273199 3.151691 43 H 7.552856 1.079864 9.795369 2.942294 8.481918 44 H 3.134988 8.546239 5.756718 8.772136 1.080450 45 H 9.152628 2.727475 11.316782 2.161730 9.681651 46 H 7.463974 4.030531 8.801391 2.146141 7.229971 47 H 10.961269 5.069859 13.168365 3.406349 11.127876 48 H 9.618596 5.891179 11.098913 3.406483 9.095658 26 27 28 29 30 26 C 0.000000 27 C 2.416187 0.000000 28 C 1.385808 2.791090 0.000000 29 C 2.790249 1.386878 2.427747 0.000000 30 C 2.407526 2.408020 1.399992 1.398937 0.000000 31 C 3.722102 3.723227 2.455831 2.455825 1.438428 32 H 6.806871 6.149336 8.076241 7.528369 8.390616 33 H 5.786236 4.974768 6.886710 6.218576 7.071825 34 H 6.998165 6.441094 8.231302 7.762250 8.567194 35 H 6.180060 4.648476 7.118486 5.831805 6.968474 36 H 7.650666 6.338162 8.705971 7.572960 8.671255 37 H 6.464853 5.523690 7.555974 6.764264 7.685564 38 H 6.953091 5.265238 7.815796 6.354524 7.554647 39 H 8.742439 6.943281 9.628228 8.022406 9.307805 40 H 11.156813 10.229579 12.392249 11.561406 12.576827 41 H 11.161365 9.420582 12.092638 10.499878 11.791450 42 H 9.283013 8.605278 10.439973 9.840863 10.692594 43 H 2.916754 4.305449 4.248284 5.303966 5.279046 44 H 9.937568 8.453424 10.711364 9.345492 10.439716 45 H 1.084568 3.403674 2.134135 3.874694 3.386227 46 H 3.393885 1.083583 3.874587 2.149176 3.394926 47 H 2.149509 3.875172 1.084117 3.408310 2.156272 48 H 3.874433 2.150728 3.408202 1.084214 2.154815 31 32 33 34 35 31 C 0.000000 32 H 9.800064 0.000000 33 H 8.398191 3.330317 0.000000 34 H 9.946589 2.563608 1.782823 0.000000 35 H 8.216947 3.061729 4.264672 4.697841 0.000000 36 H 9.955254 2.504391 4.745775 4.523033 1.777705 37 H 8.997758 2.488835 4.908261 4.832362 1.774781 38 H 8.735585 4.038605 2.563190 3.505179 3.448019 39 H 10.464909 4.298274 4.512623 4.669790 3.444426 40 H 13.942171 4.520891 6.127653 4.696327 6.458621 41 H 12.941657 5.783594 6.577205 6.217337 5.487991 42 H 12.002507 4.679109 3.638105 2.535556 6.705953 43 H 6.621737 5.167872 4.627689 5.202435 5.929508 44 H 11.471126 6.866626 4.776998 5.186105 7.124688 45 H 4.587812 6.828989 5.987321 6.999605 6.639313 46 H 4.602095 5.586683 4.475612 5.943492 3.801963 47 H 2.673676 8.952888 7.779605 9.070202 8.135266 48 H 2.673172 8.063666 6.707426 8.304381 6.057107 36 37 38 39 40 36 H 0.000000 37 H 1.774222 0.000000 38 H 3.961177 4.799664 0.000000 39 H 3.088767 4.628777 2.395355 0.000000 40 H 4.981556 6.203933 5.991624 4.955606 0.000000 41 H 4.457820 6.228062 4.731077 2.502826 4.297043 42 H 6.205625 6.991971 4.581633 5.344708 4.209256 43 H 6.844012 5.658544 6.593643 8.269663 9.363860 44 H 7.148241 8.297601 3.770193 4.604435 6.607552 45 H 7.954826 6.670209 7.471517 9.246523 11.195965 46 H 5.516481 4.927091 4.348492 5.921644 9.467037 47 H 9.688662 8.464731 8.848650 10.687763 13.300383 48 H 7.824664 7.183568 6.449975 8.001233 11.901612 41 42 43 44 45 41 H 0.000000 42 H 6.126025 0.000000 43 H 10.429775 7.509597 0.000000 44 H 5.510283 4.167958 9.334165 0.000000 45 H 11.600128 9.301986 2.266039 10.378731 0.000000 46 H 8.398365 8.030839 4.774509 7.667361 4.294663 47 H 13.145953 11.265489 4.704499 11.654918 2.461918 48 H 10.443998 10.264047 6.324183 9.341043 4.958844 46 47 48 46 H 0.000000 47 H 4.958687 0.000000 48 H 2.485768 4.300615 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2892230 0.0617131 0.0598250 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3107.2804604028 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : TetraHydroFuran, Eps= 7.425700 Eps(inf)= 1.974025 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-44069.chk" B after Tr= 0.000427 0.000148 -0.000217 Rot= 1.000000 -0.000007 -0.000012 -0.000010 Ang= -0.00 deg. ExpMin= 1.17D-01 ExpMax= 2.19D+04 ExpMxC= 3.30D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 1009 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 1009 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= 41359107. Iteration 1 A*A^-1 deviation from unit magnitude is 4.00D-15 for 1666. Iteration 1 A*A^-1 deviation from orthogonality is 2.27D-15 for 2792 2613. Iteration 1 A^-1*A deviation from unit magnitude is 4.00D-15 for 1666. Iteration 1 A^-1*A deviation from orthogonality is 2.27D-15 for 2307 2045. Error on total polarization charges = 0.00946 SCF Done: E(RM062X) = -1794.87932434 A.U. after 10 cycles NFock= 10 Conv=0.84D-08 -V/T= 2.0070 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000037671 0.000006052 0.000003281 2 9 0.000002408 -0.000004396 -0.000000421 3 9 0.000002625 0.000002279 0.000001276 4 8 0.000004130 -0.000001922 0.000004744 5 7 0.000037051 0.000030702 0.000040904 6 7 0.000002131 0.000011746 -0.000011406 7 7 -0.000006666 -0.000006018 -0.000003852 8 7 -0.000000767 -0.000005920 0.000004505 9 7 -0.035994406 -0.010284877 0.016859552 10 6 0.000005389 0.000004121 -0.000006682 11 6 0.000000533 0.000004088 -0.000004372 12 6 -0.000009631 -0.000016007 -0.000014626 13 6 -0.000006535 0.000017666 0.000013605 14 6 0.000014021 0.000000428 -0.000003709 15 6 0.000018139 -0.000014841 -0.000010825 16 6 -0.000002858 0.000006857 0.000000982 17 6 0.000002213 -0.000011301 -0.000003228 18 6 0.000017856 -0.000015606 -0.000044938 19 6 0.000001244 -0.000002522 0.000000047 20 6 -0.000000041 0.000005665 0.000000950 21 6 -0.000023003 -0.000021767 -0.000016430 22 6 -0.000014553 0.000009890 0.000029189 23 6 -0.000002106 -0.000002442 -0.000000605 24 6 -0.000101117 -0.000024187 0.000044388 25 6 -0.000000013 -0.000001212 0.000003566 26 6 0.000168545 0.000018611 -0.000007586 27 6 0.000102234 0.000054243 -0.000115747 28 6 -0.000012673 -0.000134776 0.000419109 29 6 -0.000374138 0.000031372 -0.000245418 30 6 0.000900097 0.000255668 -0.000415874 31 6 0.035220592 0.010070677 -0.016498664 32 1 -0.000014885 -0.000001519 -0.000015227 33 1 -0.000000367 0.000003614 0.000000279 34 1 0.000004687 -0.000004900 0.000002001 35 1 -0.000004968 0.000004726 -0.000004968 36 1 -0.000000121 -0.000002240 0.000002960 37 1 0.000004579 0.000002180 -0.000005111 38 1 -0.000008223 0.000000865 -0.000003740 39 1 -0.000000433 0.000001066 0.000000210 40 1 -0.000000052 0.000000692 0.000000281 41 1 0.000000024 0.000001152 0.000000469 42 1 0.000008995 0.000007279 0.000011913 43 1 0.000002525 -0.000007070 0.000002821 44 1 -0.000000270 0.000001027 0.000005821 45 1 0.000019276 0.000004908 -0.000012251 46 1 0.000012941 0.000007103 -0.000010559 47 1 -0.000009208 -0.000003252 -0.000007639 48 1 -0.000002872 0.000002100 0.000011027 ------------------------------------------------------------------- Cartesian Forces: Max 0.035994406 RMS 0.004788051 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.041056908 RMS 0.002547077 Search for a local minimum. Step number 125 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 63 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 -1 0 0 ITU= 0 -1 0 0 -1 0 -1 -1 0 0 -1 0 -1 0 0 -1 -1 0 -1 0 ITU= 0 -1 -1 0 0 -1 0 -1 -1 0 0 -1 0 0 -1 -1 -1 0 -1 0 Use linear search instead of GDIIS. Skip linear search -- no minimum in search direction. Steepest descent instead of Quadratic search. Steepest descent step scaled to max of 0.05000. Iteration 1 RMS(Cart)= 0.00313971 RMS(Int)= 0.00000016 Iteration 2 RMS(Cart)= 0.00000096 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29788 0.00002 0.00000 0.00002 0.00002 3.29791 R2 3.24215 -0.00004 0.00000 -0.00005 -0.00005 3.24210 R3 2.55464 0.00000 0.00000 0.00000 0.00000 2.55464 R4 2.53214 -0.00000 0.00000 -0.00000 -0.00000 2.53213 R5 2.65868 -0.00000 0.00000 -0.00000 -0.00000 2.65868 R6 1.83933 0.00000 0.00000 0.00000 0.00000 1.83933 R7 2.54912 0.00000 0.00000 0.00000 0.00000 2.54912 R8 2.74124 -0.00000 0.00000 -0.00001 -0.00001 2.74123 R9 2.53554 0.00000 0.00000 0.00000 0.00000 2.53554 R10 2.44881 -0.00002 0.00000 -0.00003 -0.00003 2.44878 R11 2.60883 -0.00002 0.00000 -0.00002 -0.00002 2.60880 R12 2.49835 -0.00000 0.00000 -0.00000 -0.00000 2.49834 R13 2.49887 -0.00000 0.00000 -0.00000 -0.00000 2.49887 R14 2.56131 0.00000 0.00000 0.00000 0.00000 2.56131 R15 2.22104 -0.04106 0.00000 -0.05000 -0.05000 2.17104 R16 2.93982 0.00000 0.00000 0.00000 0.00000 2.93982 R17 2.92470 0.00000 0.00000 0.00000 0.00000 2.92471 R18 2.89469 -0.00000 0.00000 -0.00000 -0.00000 2.89469 R19 2.89269 0.00000 0.00000 0.00000 0.00000 2.89269 R20 2.84859 -0.00000 0.00000 -0.00001 -0.00001 2.84858 R21 2.06947 -0.00000 0.00000 -0.00000 -0.00000 2.06947 R22 2.06506 0.00000 0.00000 0.00000 0.00000 2.06506 R23 2.05967 0.00000 0.00000 0.00000 0.00000 2.05967 R24 2.63334 -0.00000 0.00000 -0.00000 -0.00000 2.63333 R25 2.63704 0.00000 0.00000 0.00000 0.00000 2.63704 R26 2.06066 0.00000 0.00000 0.00000 0.00000 2.06066 R27 2.06426 -0.00000 0.00000 -0.00000 -0.00000 2.06426 R28 2.06364 -0.00000 0.00000 -0.00000 -0.00000 2.06364 R29 2.61507 -0.00000 0.00000 -0.00000 -0.00000 2.61507 R30 2.63055 -0.00000 0.00000 -0.00000 -0.00000 2.63055 R31 2.04781 -0.00000 0.00000 -0.00000 -0.00000 2.04781 R32 2.58573 0.00001 0.00000 0.00002 0.00002 2.58574 R33 2.78756 -0.00008 0.00000 -0.00010 -0.00010 2.78747 R34 2.62053 0.00000 0.00000 0.00000 0.00000 2.62053 R35 2.04592 -0.00000 0.00000 -0.00000 -0.00000 2.04592 R36 2.61807 0.00000 0.00000 0.00000 0.00000 2.61807 R37 2.04693 -0.00000 0.00000 -0.00000 -0.00000 2.04693 R38 2.04313 0.00000 0.00000 0.00000 0.00000 2.04313 R39 2.04065 0.00000 0.00000 0.00001 0.00001 2.04065 R40 2.64778 0.00013 0.00000 0.00015 0.00015 2.64793 R41 2.64690 0.00012 0.00000 0.00015 0.00015 2.64704 R42 2.04175 -0.00000 0.00000 -0.00000 -0.00000 2.04175 R43 2.61880 -0.00016 0.00000 -0.00019 -0.00019 2.61861 R44 2.04954 -0.00001 0.00000 -0.00002 -0.00002 2.04952 R45 2.62082 -0.00015 0.00000 -0.00019 -0.00019 2.62063 R46 2.04767 -0.00001 0.00000 -0.00001 -0.00001 2.04767 R47 2.64560 0.00030 0.00000 0.00037 0.00037 2.64597 R48 2.04868 -0.00001 0.00000 -0.00001 -0.00001 2.04867 R49 2.64361 0.00031 0.00000 0.00038 0.00038 2.64399 R50 2.04887 -0.00001 0.00000 -0.00001 -0.00001 2.04885 R51 2.71823 -0.00088 0.00000 -0.00107 -0.00107 2.71716 A1 1.56069 0.00000 0.00000 0.00001 0.00001 1.56070 A2 1.87648 -0.00000 0.00000 -0.00000 -0.00000 1.87648 A3 2.09764 -0.00000 0.00000 -0.00000 -0.00000 2.09764 A4 1.91308 0.00000 0.00000 0.00000 0.00000 1.91308 A5 2.26407 0.00000 0.00000 0.00000 0.00000 2.26407 A6 1.95079 -0.00002 0.00000 -0.00003 -0.00003 1.95076 A7 1.79292 -0.00000 0.00000 -0.00000 -0.00000 1.79292 A8 1.79177 0.00000 0.00000 0.00000 0.00000 1.79177 A9 1.87136 -0.00000 0.00000 -0.00000 -0.00000 1.87136 A10 1.90148 -0.00000 0.00000 -0.00000 -0.00000 1.90148 A11 1.92969 0.00000 0.00000 0.00000 0.00000 1.92970 A12 1.92140 0.00000 0.00000 0.00000 0.00000 1.92140 A13 1.91076 -0.00000 0.00000 -0.00000 -0.00000 1.91075 A14 1.92834 0.00000 0.00000 0.00000 0.00000 1.92834 A15 1.94036 0.00000 0.00000 0.00000 0.00000 1.94037 A16 1.94835 -0.00000 0.00000 -0.00000 -0.00000 1.94835 A17 1.85796 0.00000 0.00000 0.00000 0.00000 1.85796 A18 1.92053 -0.00000 0.00000 -0.00000 -0.00000 1.92052 A19 1.91223 -0.00000 0.00000 -0.00000 -0.00000 1.91223 A20 1.88228 0.00000 0.00000 0.00000 0.00000 1.88228 A21 1.92775 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2.04852 0.00000 0.00000 0.00000 0.00000 2.04852 A41 2.16001 -0.00000 0.00000 -0.00000 -0.00000 2.16001 A42 2.12733 -0.00000 0.00000 -0.00000 -0.00000 2.12733 A43 2.06259 0.00000 0.00000 0.00000 0.00000 2.06259 A44 2.09323 0.00000 0.00000 0.00000 0.00000 2.09323 A45 2.00319 0.00003 0.00000 0.00004 0.00004 2.00322 A46 2.07570 -0.00002 0.00000 -0.00002 -0.00002 2.07568 A47 2.20428 -0.00001 0.00000 -0.00001 -0.00001 2.20426 A48 2.04234 -0.00000 0.00000 -0.00000 -0.00000 2.04234 A49 2.11490 0.00000 0.00000 0.00000 0.00000 2.11490 A50 2.12594 0.00000 0.00000 0.00000 0.00000 2.12594 A51 2.06721 -0.00000 0.00000 -0.00000 -0.00000 2.06721 A52 2.12494 -0.00000 0.00000 -0.00000 -0.00000 2.12494 A53 2.09104 0.00000 0.00000 0.00000 0.00000 2.09104 A54 1.92545 -0.00000 0.00000 -0.00000 -0.00000 1.92544 A55 2.13948 0.00000 0.00000 0.00000 0.00000 2.13948 A56 2.21824 0.00000 0.00000 0.00000 0.00000 2.21824 A57 1.92145 -0.00002 0.00000 -0.00002 -0.00002 1.92142 A58 2.10985 0.00001 0.00000 0.00001 0.00001 2.10986 A59 2.25185 0.00001 0.00000 0.00002 0.00002 2.25186 A60 2.06681 -0.00000 0.00000 -0.00000 -0.00000 2.06681 A61 2.08225 -0.00000 0.00000 -0.00000 -0.00000 2.08225 A62 2.13413 0.00000 0.00000 0.00000 0.00000 2.13413 A63 2.11854 -0.00004 0.00000 -0.00004 -0.00004 2.11849 A64 2.08481 -0.00006 0.00000 -0.00007 -0.00007 2.08474 A65 2.07984 0.00009 0.00000 0.00011 0.00011 2.07995 A66 2.00136 0.00000 0.00000 0.00000 0.00000 2.00136 A67 2.12467 -0.00000 0.00000 -0.00000 -0.00000 2.12467 A68 2.15715 0.00000 0.00000 0.00000 0.00000 2.15715 A69 2.10631 0.00001 0.00000 0.00001 0.00001 2.10632 A70 2.09970 0.00001 0.00000 0.00002 0.00002 2.09972 A71 2.07711 -0.00002 0.00000 -0.00003 -0.00003 2.07708 A72 2.10536 0.00001 0.00000 0.00001 0.00001 2.10537 A73 2.07628 0.00001 0.00000 0.00001 0.00001 2.07629 A74 2.10155 -0.00002 0.00000 -0.00003 -0.00003 2.10152 A75 2.08715 -0.00009 0.00000 -0.00011 -0.00011 2.08704 A76 2.10296 0.00004 0.00000 0.00005 0.00005 2.10302 A77 2.09305 0.00005 0.00000 0.00006 0.00006 2.09311 A78 2.08785 -0.00009 0.00000 -0.00011 -0.00011 2.08773 A79 2.10325 0.00005 0.00000 0.00005 0.00005 2.10331 A80 2.09209 0.00005 0.00000 0.00006 0.00006 2.09215 A81 2.09984 0.00007 0.00000 0.00009 0.00009 2.09993 A82 2.09103 -0.00004 0.00000 -0.00005 -0.00005 2.09099 A83 2.09230 -0.00003 0.00000 -0.00004 -0.00004 2.09226 A84 3.14139 -0.00000 0.00000 -0.00000 -0.00000 3.14138 A85 3.14157 -0.00000 0.00000 -0.00000 -0.00000 3.14157 D1 0.00639 -0.00000 0.00000 -0.00000 -0.00000 0.00638 D2 -3.13727 0.00000 0.00000 0.00000 0.00000 -3.13726 D3 -0.00628 0.00000 0.00000 0.00000 0.00000 -0.00628 D4 3.12707 -0.00000 0.00000 -0.00000 -0.00000 3.12707 D5 -2.89402 -0.00001 0.00000 -0.00001 -0.00001 -2.89403 D6 -0.81505 -0.00001 0.00000 -0.00001 -0.00001 -0.81505 D7 1.30727 -0.00000 0.00000 -0.00000 -0.00000 1.30727 D8 3.02997 -0.00001 0.00000 -0.00001 -0.00001 3.02996 D9 0.01415 0.00000 0.00000 0.00000 0.00000 0.01415 D10 -1.02180 0.00001 0.00000 0.00001 0.00001 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3.13970 -0.00000 0.00000 -0.00000 -0.00000 3.13970 D30 -0.92592 0.00001 0.00000 0.00001 0.00001 -0.92591 D31 1.22594 0.00001 0.00000 0.00001 0.00001 1.22595 D32 -3.00745 0.00001 0.00000 0.00001 0.00001 -3.00744 D33 -2.99202 0.00001 0.00000 0.00001 0.00001 -2.99201 D34 -0.84016 0.00001 0.00000 0.00001 0.00001 -0.84015 D35 1.20963 0.00001 0.00000 0.00001 0.00001 1.20965 D36 1.16811 0.00001 0.00000 0.00001 0.00001 1.16812 D37 -2.96322 0.00001 0.00000 0.00001 0.00001 -2.96321 D38 -0.91343 0.00001 0.00000 0.00001 0.00001 -0.91341 D39 1.29061 0.00000 0.00000 0.00000 0.00000 1.29061 D40 -0.78986 0.00000 0.00000 0.00001 0.00001 -0.78986 D41 -2.90090 0.00000 0.00000 0.00001 0.00001 -2.90089 D42 -2.94510 0.00000 0.00000 0.00000 0.00000 -2.94509 D43 1.25762 0.00000 0.00000 0.00000 0.00000 1.25762 D44 -0.85342 0.00000 0.00000 0.00000 0.00000 -0.85341 D45 -0.83253 0.00000 0.00000 0.00000 0.00000 -0.83253 D46 -2.91300 0.00000 0.00000 0.00000 0.00000 -2.91300 D47 1.25915 0.00000 0.00000 0.00000 0.00000 1.25915 D48 -3.04206 0.00001 0.00000 0.00001 0.00001 -3.04205 D49 0.10080 0.00001 0.00000 0.00001 0.00001 0.10082 D50 1.18321 0.00001 0.00000 0.00001 0.00001 1.18322 D51 -1.95712 0.00001 0.00000 0.00001 0.00001 -1.95710 D52 -0.93567 0.00001 0.00000 0.00001 0.00001 -0.93566 D53 2.20719 0.00001 0.00000 0.00001 0.00001 2.20720 D54 1.10763 -0.00000 0.00000 -0.00001 -0.00001 1.10763 D55 -0.99327 -0.00000 0.00000 -0.00001 -0.00001 -0.99328 D56 -3.08628 -0.00000 0.00000 -0.00000 -0.00000 -3.08628 D57 -1.06008 -0.00000 0.00000 -0.00000 -0.00000 -1.06008 D58 3.12220 -0.00000 0.00000 -0.00000 -0.00000 3.12220 D59 1.02920 -0.00000 0.00000 -0.00000 -0.00000 1.02919 D60 -3.12676 -0.00000 0.00000 -0.00000 -0.00000 -3.12676 D61 1.05552 -0.00000 0.00000 -0.00000 -0.00000 1.05552 D62 -1.03748 -0.00000 0.00000 -0.00000 -0.00000 -1.03749 D63 1.85872 0.00000 0.00000 0.00000 0.00000 1.85872 D64 -1.28517 0.00001 0.00000 0.00001 0.00001 -1.28516 D65 -2.26138 0.00000 0.00000 0.00000 0.00000 -2.26138 D66 0.87791 0.00001 0.00000 0.00001 0.00001 0.87792 D67 -0.17636 0.00000 0.00000 0.00000 0.00000 -0.17636 D68 2.96293 0.00001 0.00000 0.00001 0.00001 2.96295 D69 0.00785 0.00000 0.00000 0.00000 0.00000 0.00785 D70 3.14068 0.00000 0.00000 0.00000 0.00000 3.14068 D71 -3.13496 -0.00000 0.00000 -0.00000 -0.00000 -3.13496 D72 -0.00213 -0.00000 0.00000 -0.00000 -0.00000 -0.00213 D73 3.14025 -0.00000 0.00000 -0.00000 -0.00000 3.14024 D74 0.00769 -0.00000 0.00000 -0.00000 -0.00000 0.00769 D75 -0.00014 0.00000 0.00000 0.00000 0.00000 -0.00014 D76 -3.13270 0.00000 0.00000 0.00000 0.00000 -3.13270 D77 3.13578 0.00000 0.00000 0.00000 0.00000 3.13578 D78 -0.00398 0.00000 0.00000 0.00000 0.00000 -0.00398 D79 0.00284 0.00000 0.00000 0.00000 0.00000 0.00284 D80 -3.13693 0.00000 0.00000 0.00000 0.00000 -3.13693 D81 0.00153 -0.00000 0.00000 -0.00000 -0.00000 0.00153 D82 -3.13981 0.00000 0.00000 0.00000 0.00000 -3.13981 D83 3.13393 -0.00000 0.00000 -0.00000 -0.00000 3.13393 D84 -0.00741 -0.00000 0.00000 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0.00000 0.02063 D103 0.00788 0.00000 0.00000 0.00000 0.00000 0.00788 D104 -3.12084 -0.00000 0.00000 -0.00000 -0.00000 -3.12084 D105 3.13550 -0.00001 0.00000 -0.00001 -0.00001 3.13549 D106 -0.00354 -0.00000 0.00000 -0.00000 -0.00000 -0.00355 D107 -0.00622 -0.00000 0.00000 -0.00000 -0.00000 -0.00622 D108 3.13792 0.00000 0.00000 0.00000 0.00000 3.13792 D109 -0.00428 0.00000 0.00000 0.00000 0.00000 -0.00428 D110 -3.13949 0.00000 0.00000 0.00000 0.00000 -3.13949 D111 3.12460 0.00000 0.00000 0.00000 0.00000 3.12461 D112 -0.01061 0.00000 0.00000 0.00000 0.00000 -0.01061 D113 0.00099 0.00000 0.00000 0.00000 0.00000 0.00099 D114 -3.13907 0.00000 0.00000 0.00000 0.00000 -3.13906 D115 3.14000 -0.00000 0.00000 -0.00000 -0.00000 3.14000 D116 -0.00006 -0.00000 0.00000 -0.00000 -0.00000 -0.00006 D117 -0.00105 -0.00000 0.00000 -0.00000 -0.00000 -0.00106 D118 -3.13955 -0.00000 0.00000 -0.00000 -0.00000 -3.13955 D119 3.13419 -0.00000 0.00000 -0.00000 -0.00000 3.13419 D120 -0.00430 -0.00000 0.00000 -0.00000 -0.00000 -0.00431 D121 0.00269 -0.00000 0.00000 -0.00000 -0.00000 0.00269 D122 3.14119 0.00000 0.00000 0.00000 0.00000 3.14119 D123 -3.14043 -0.00000 0.00000 -0.00000 -0.00000 -3.14043 D124 -0.00193 0.00000 0.00000 0.00000 0.00000 -0.00193 Item Value Threshold Converged? Maximum Force 0.041057 0.000002 NO RMS Force 0.002547 0.000001 NO Maximum Displacement 0.044448 0.000006 NO RMS Displacement 0.003140 0.000004 NO Predicted change in Energy=-1.969278D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.755515 -1.549582 2.613413 2 9 0 -3.555873 -0.925124 1.740270 3 9 0 -6.938114 -0.986874 -1.492435 4 8 0 -0.783503 0.307864 -1.221183 5 7 0 -2.203333 2.003425 0.787265 6 7 0 1.569082 -1.037834 0.239295 7 7 0 -1.992639 2.744034 -0.320318 8 7 0 -3.828527 3.466161 0.770005 9 7 0 8.686993 0.774475 -1.730920 10 6 0 -1.506464 -0.179505 -0.117010 11 6 0 -0.867141 -1.538521 0.288585 12 6 0 -1.387581 0.832580 1.047845 13 6 0 -2.976109 -0.397471 -0.489919 14 6 0 -0.779946 -2.487873 -0.909039 15 6 0 0.498275 -1.350171 0.898855 16 6 0 -3.934649 -0.764717 0.452512 17 6 0 -3.419884 -0.236936 -1.803159 18 6 0 2.668179 -0.931874 1.067904 19 6 0 -5.269919 -0.968918 0.151923 20 6 0 -4.751469 -0.432785 -2.158492 21 6 0 -3.306853 2.436750 1.415575 22 6 0 2.414144 -1.171589 2.390890 23 6 0 -5.651728 -0.795496 -1.169874 24 6 0 3.972921 -0.574005 0.480207 25 6 0 -2.991086 3.609935 -0.285975 26 6 0 5.156153 -0.654999 1.226420 27 6 0 4.033653 -0.143985 -0.851525 28 6 0 6.373014 -0.306460 0.662543 29 6 0 5.246257 0.205441 -1.426547 30 6 0 6.419473 0.126044 -0.668361 31 6 0 7.679839 0.486500 -1.259115 32 1 0 -1.519750 -1.972276 1.053593 33 1 0 -0.343020 1.142238 1.132576 34 1 0 -1.718561 0.404371 1.993912 35 1 0 -0.118937 -2.066834 -1.667246 36 1 0 -1.768733 -2.645630 -1.345687 37 1 0 -0.381067 -3.453358 -0.590823 38 1 0 -1.021745 1.244457 -1.337002 39 1 0 -2.693842 0.040240 -2.558370 40 1 0 -5.980481 -1.249716 0.918994 41 1 0 -5.093221 -0.309145 -3.178894 42 1 0 -3.676753 1.981036 2.323567 43 1 0 3.092982 -1.140242 3.230121 44 1 0 -3.111485 4.368911 -1.045470 45 1 0 5.132915 -1.003946 2.253049 46 1 0 3.117030 -0.085907 -1.426480 47 1 0 7.286849 -0.372144 1.242099 48 1 0 5.290737 0.540268 -2.456798 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.443016 0.000000 3 F 8.738796 4.679076 0.000000 4 O 4.530211 4.239870 6.295170 0.000000 5 N 4.971263 3.363626 6.046244 2.987425 0.000000 6 N 2.561290 5.341421 8.681812 3.078726 4.876540 7 N 5.881689 4.489147 6.304860 2.865046 1.348938 8 N 7.040545 4.505457 5.883680 4.817867 2.186584 9 N 9.337173 12.838440 15.725877 9.495676 11.245034 10 C 3.801166 2.864526 5.660959 1.406912 2.463438 11 C 2.835129 3.116556 6.350832 2.386532 3.818308 12 C 3.566308 2.875842 6.369604 2.405977 1.450598 13 C 4.988291 2.363955 4.129155 2.416561 2.827133 14 C 3.955464 4.143282 6.365248 2.813111 5.007518 15 C 1.745177 4.162302 7.819855 2.981040 4.307870 16 C 5.223327 1.351859 3.585105 3.725776 3.282092 17 C 6.217966 3.612199 3.610665 2.754270 3.634489 18 C 2.535437 6.260266 9.941791 4.323306 5.694415 19 C 6.534673 2.337246 2.342458 4.862461 4.317688 20 C 7.371918 4.107577 2.352034 4.143895 4.594083 21 C 5.816226 3.386685 5.776139 4.225155 1.341752 22 C 1.715647 6.010420 10.128132 5.045870 5.828673 23 C 7.478948 3.588642 1.339948 4.991959 4.853430 24 C 3.981711 7.641583 11.095606 5.127962 6.699519 25 C 7.004576 4.999141 6.177802 4.080650 2.086450 26 C 4.699962 8.731346 12.400549 6.495951 7.837226 27 C 4.972694 8.057821 11.022745 4.852403 6.796838 28 C 6.075157 10.006349 13.501593 7.425736 8.882841 29 C 6.290321 9.422547 12.242747 6.034126 7.976849 30 C 6.757083 10.315715 13.429178 7.226447 8.944059 31 C 8.190748 11.714530 14.693870 8.465312 10.206166 32 H 2.790795 2.390366 6.067285 3.303893 4.042823 33 H 3.262752 3.868552 7.410740 2.535821 2.078857 34 H 3.212906 2.282018 6.429145 3.349699 2.061061 35 H 4.399574 4.972645 6.906378 2.505955 5.190024 36 H 4.821579 3.959437 5.430977 3.115976 5.133428 37 H 3.896576 4.680315 7.063378 3.834854 5.915764 38 H 5.154715 4.538556 6.325063 0.973334 2.546507 39 H 6.416614 4.489246 4.495000 2.347144 3.909983 40 H 6.952310 2.580423 2.607898 5.832237 4.986695 41 H 8.324495 5.190476 2.589806 4.773573 5.424929 42 H 5.674000 2.966583 5.831539 4.871925 2.128776 43 H 2.451864 6.817125 11.088234 6.077685 6.625794 44 H 7.960507 5.998719 6.597523 4.684280 3.127168 45 H 4.425970 8.704263 12.638777 6.985352 8.063085 46 H 4.903043 7.433722 10.095644 3.925731 6.129620 47 H 6.776812 10.868236 14.498453 8.465267 9.793557 48 H 7.116371 9.900770 12.361511 6.202995 8.296136 6 7 8 9 10 6 N 0.000000 7 N 5.225087 0.000000 8 N 7.049950 2.254054 0.000000 9 N 7.604661 10.950959 13.043697 0.000000 10 C 3.212890 2.970653 4.412443 10.364427 0.000000 11 C 2.487628 4.469651 5.835102 10.035428 1.555688 12 C 3.590828 2.427266 3.601550 10.450930 1.547687 13 C 4.647642 3.296215 4.152310 11.787345 1.531805 14 C 2.989853 5.402783 6.896634 10.046957 2.546311 15 C 1.295840 4.945052 6.475714 8.859173 2.534052 16 C 5.514626 4.084116 4.244101 12.901253 2.561818 17 C 5.450030 3.622433 4.527812 12.149265 2.550994 18 C 1.380519 6.096119 7.851028 6.853551 4.404284 19 C 6.839906 4.974896 4.704207 14.190839 3.854749 20 C 6.787107 4.591537 4.962832 13.499354 3.842116 21 C 6.101729 2.198842 1.322344 12.510633 3.526330 22 C 2.315465 6.488643 7.943988 7.754039 4.758672 23 C 7.361018 5.161294 5.024830 14.435322 4.321016 24 C 2.460004 6.873000 8.790308 5.378657 5.525936 25 C 6.532441 1.322067 1.355386 12.103934 4.073391 26 C 3.740061 8.065423 9.895289 4.822456 6.813322 27 C 2.839537 6.703658 8.802067 4.823948 5.588710 28 C 4.877685 8.958553 10.877300 3.500226 7.918964 29 C 4.224025 7.750472 9.889836 3.500729 6.889290 30 C 5.069985 8.816951 10.874134 2.586724 7.950964 31 C 6.473807 9.976704 12.059776 1.148864 9.280955 32 H 3.328234 4.935062 5.915021 10.930497 2.141148 33 H 3.034270 2.719907 4.204858 9.480295 2.159183 34 H 3.995901 3.302242 3.914647 11.058341 2.200429 35 H 2.746479 5.335675 7.093327 9.253188 2.808999 36 H 4.029663 5.490901 6.787702 11.007621 2.767708 37 H 3.213554 6.409212 7.849623 10.069960 3.494156 38 H 3.795517 2.055483 4.153730 9.728086 1.936751 39 H 5.211688 3.579255 4.909432 11.434474 2.723673 40 H 7.583059 5.778306 5.185808 15.041748 4.715452 41 H 7.523382 5.206435 5.607690 13.898387 4.717708 42 H 6.401292 3.226226 2.154574 13.067397 3.915930 43 H 3.358243 7.318248 8.670548 7.718227 5.768986 44 H 7.265756 2.101877 2.150594 12.352891 4.911845 45 H 4.093564 8.452401 10.123671 5.627278 7.097763 46 H 2.465181 5.944819 8.104474 5.644238 4.806264 47 H 5.843083 9.912648 11.768901 3.480515 8.899811 48 H 4.859017 7.903714 10.106141 3.480848 7.224585 11 12 13 14 15 11 C 0.000000 12 C 2.543511 0.000000 13 C 2.521073 2.530052 0.000000 14 C 1.530744 3.901797 3.060813 0.000000 15 C 1.507404 2.888434 3.861046 2.489317 0.000000 16 C 3.167846 3.064855 1.393501 3.843857 4.493639 17 C 3.547677 3.660921 1.395459 3.582658 4.887958 18 C 3.670673 4.422995 5.879658 4.268372 2.216310 19 C 4.441574 4.372714 2.449506 4.857234 5.828835 20 C 4.722165 4.816377 2.436655 4.643007 6.144004 21 C 4.798445 2.528279 3.431195 6.003415 5.393214 22 C 3.914224 4.502618 6.160612 4.777483 2.434874 23 C 5.056824 5.074629 2.789212 5.163955 6.512284 24 C 4.938948 5.570967 7.018642 5.308733 3.584811 25 C 5.598916 3.473328 4.012620 6.516181 6.179167 26 C 6.159563 6.713064 8.315397 6.569390 4.720846 27 C 5.221337 5.826754 7.023659 5.354238 4.125241 28 C 7.353751 7.853196 9.420326 7.641549 5.971409 29 C 6.584581 7.108004 8.297475 6.620943 5.510967 30 C 7.535334 8.024627 9.411847 7.663036 6.300473 31 C 8.918909 9.362688 10.720182 8.974264 7.720431 32 H 1.095117 2.807974 2.642617 2.159879 2.117400 33 H 2.858931 1.092782 3.454902 4.187697 2.640928 34 H 2.721743 1.089933 2.897204 4.203950 3.031819 35 H 2.159676 4.169865 3.512308 1.090452 2.734855 36 H 2.170117 4.239365 2.691527 1.092359 3.443183 37 H 2.162459 4.697613 4.010346 1.092029 2.723193 38 H 3.226670 2.447646 2.689427 3.764560 3.747214 39 H 3.732891 3.916492 2.133016 3.574164 4.906655 40 H 5.160143 5.044531 3.426019 5.649805 6.479566 41 H 5.603082 5.735907 3.423529 5.338861 6.998328 42 H 4.941898 2.861246 3.750187 6.229958 5.527893 43 H 4.949124 5.360018 7.157113 5.826519 3.494478 44 H 6.458679 4.456394 4.800558 7.243630 7.036950 45 H 6.336052 6.880567 8.581839 6.867516 4.840827 46 H 4.574402 5.220864 6.172566 4.606910 3.723362 47 H 8.291994 8.759841 10.408114 8.612601 6.867247 48 H 7.055349 7.547708 8.549194 6.958333 6.148322 16 17 18 19 20 16 C 0.000000 17 C 2.373097 0.000000 18 C 6.633549 6.766863 0.000000 19 C 1.383835 2.789404 7.990856 0.000000 20 C 2.755851 1.392027 8.106164 2.427807 0.000000 21 C 3.401618 4.185882 6.868006 4.129046 4.805736 22 C 6.650566 7.245654 1.368317 8.006177 8.519901 23 C 2.362508 2.386246 8.616676 1.386723 1.385421 24 C 7.909918 7.744736 1.475063 9.257096 9.115792 25 C 4.535775 4.157418 7.381618 5.133297 4.790496 26 C 9.124344 9.105027 2.508347 10.485994 10.472248 27 C 8.098127 7.514616 2.483847 9.393821 8.886503 28 C 10.319982 10.098780 3.779056 11.672937 11.477295 29 C 9.421311 8.685593 3.763278 10.698628 10.044780 30 C 10.452638 9.911229 4.266851 11.769184 11.283737 31 C 11.806419 11.136569 5.704694 13.107460 12.497655 32 H 2.766086 3.844860 4.315251 3.985411 4.809525 33 H 4.122955 4.470766 3.656971 5.449128 5.722434 34 H 2.941721 4.209931 4.678304 4.229774 5.209781 35 H 4.555057 3.776672 4.066594 5.572021 4.936780 36 H 3.385638 2.955907 5.333720 4.160830 3.801848 37 H 4.576602 4.587978 4.290356 5.533985 5.539121 38 H 3.965369 2.857078 4.912792 5.016265 4.171190 39 H 3.354545 1.083654 6.545696 3.873017 2.148833 40 H 2.153662 3.872015 8.655779 1.082656 3.413029 41 H 3.838873 2.167469 8.869183 3.400128 1.083191 42 H 3.332645 4.692041 7.093651 3.994553 5.202923 43 H 7.565958 8.280536 2.213382 8.913067 9.543220 44 H 5.410701 4.677929 8.122141 5.880902 5.194675 45 H 9.247696 9.496920 2.735816 10.612960 10.839233 46 H 7.329227 6.549499 2.671905 8.579743 7.910085 47 H 11.256090 11.132205 4.655723 12.618123 12.509548 48 H 9.760882 8.769618 4.633415 10.982283 10.093648 21 22 23 24 25 21 C 0.000000 22 C 6.833824 0.000000 23 C 4.757141 8.824896 0.000000 24 C 7.933138 2.537244 9.767585 0.000000 25 C 2.090776 7.697083 5.221888 8.160256 0.000000 26 C 9.012056 3.023486 11.071236 1.401225 9.319576 27 C 8.104503 3.767232 9.712488 1.400755 7.984906 28 C 10.089206 4.405483 12.173386 2.421832 10.194322 29 C 9.285047 4.948727 10.946865 2.421699 8.985839 30 C 10.211932 5.204376 12.116710 2.791933 10.042028 31 C 11.474530 6.618107 13.393363 4.229793 11.161159 32 H 4.771192 4.231428 4.837547 5.696786 5.926243 33 H 3.246560 3.813018 6.102333 4.690248 3.887682 34 H 2.643427 4.440776 5.188355 5.970050 4.134349 35 H 6.320511 4.866870 5.698725 4.856274 6.510212 36 H 5.985062 5.799247 4.304830 6.371194 6.461365 37 H 6.875989 4.680842 5.931223 5.328695 7.536262 38 H 3.770936 5.616030 5.062221 5.617450 3.252453 39 H 4.680948 7.214931 3.372754 7.352277 4.242034 40 H 4.580929 8.523046 2.162813 9.985957 5.831350 41 H 5.642711 9.387589 2.141175 9.780292 5.305388 42 H 1.081180 6.858761 4.879938 8.273072 3.151692 43 H 7.552836 1.079867 9.795344 2.942269 8.481922 44 H 3.134989 8.546244 5.756684 8.772053 1.080450 45 H 9.152564 2.727420 11.316731 2.161806 9.681629 46 H 7.463735 4.030517 8.801164 2.146216 7.229736 47 H 10.961136 5.069722 13.168281 3.406368 11.127799 48 H 9.618236 5.891122 11.098558 3.406499 9.095269 26 27 28 29 30 26 C 0.000000 27 C 2.416401 0.000000 28 C 1.385708 2.791309 0.000000 29 C 2.790468 1.386779 2.428151 0.000000 30 C 2.407530 2.408028 1.400187 1.399137 0.000000 31 C 3.721545 3.722675 2.455473 2.455473 1.437860 32 H 6.806818 6.149180 8.076112 7.528107 8.390431 33 H 5.786171 4.974565 6.886565 6.218257 7.071587 34 H 6.998071 6.440898 8.231124 7.761946 8.566957 35 H 6.180061 4.648307 7.118445 5.831507 6.968306 36 H 7.650647 6.337990 8.705903 7.572663 8.671082 37 H 6.464827 5.523556 7.555891 6.764024 7.685406 38 H 6.953092 5.265027 7.815752 6.354166 7.554446 39 H 8.742449 6.943087 9.628206 8.022063 9.307632 40 H 11.156739 10.229383 12.392108 11.561085 12.576616 41 H 11.161365 9.420390 12.092609 10.499539 11.791280 42 H 9.282922 8.605073 10.439801 9.840539 10.692352 43 H 2.916668 4.305488 4.248089 5.303962 5.278938 44 H 9.937555 8.453215 10.711308 9.345136 10.439506 45 H 1.084560 3.403864 2.134020 3.874905 3.386258 46 H 3.394078 1.083579 3.874801 2.149067 3.394966 47 H 2.149446 3.875384 1.084110 3.408708 2.156477 48 H 3.874644 2.150666 3.408600 1.084207 2.155025 31 32 33 34 35 31 C 0.000000 32 H 9.799318 0.000000 33 H 8.397407 3.330334 0.000000 34 H 9.945795 2.563625 1.782823 0.000000 35 H 8.216263 3.061729 4.264664 4.697843 0.000000 36 H 9.954559 2.504385 4.745776 4.523046 1.777704 37 H 8.997071 2.488837 4.908264 4.832372 1.774781 38 H 8.734880 4.038605 2.563188 3.505179 3.448010 39 H 10.464247 4.298255 4.512632 4.669800 3.444416 40 H 13.941411 4.520877 6.127644 4.696319 6.458639 41 H 12.941007 5.783567 6.577210 6.217343 5.487992 42 H 12.001726 4.679121 3.638106 2.535559 6.705960 43 H 6.621086 5.167867 4.627691 5.202402 5.929519 44 H 11.470459 6.866610 4.776997 5.186102 7.124659 45 H 4.587324 6.828932 5.987273 6.999517 6.639307 46 H 4.601617 5.586491 4.475383 5.943265 3.801779 47 H 2.673534 8.952772 7.779476 9.070039 8.135227 48 H 2.673040 8.063402 6.707101 8.304068 6.056810 36 37 38 39 40 36 H 0.000000 37 H 1.774221 0.000000 38 H 3.961167 4.799658 0.000000 39 H 3.088742 4.628758 2.395368 0.000000 40 H 4.981584 6.203952 5.991618 4.955607 0.000000 41 H 4.457806 6.228048 4.731084 2.502826 4.297045 42 H 6.205643 6.991985 4.581635 5.344728 4.209246 43 H 6.844011 5.658545 6.593662 8.269674 9.363815 44 H 7.148210 8.297577 3.770175 4.604420 6.607513 45 H 7.954796 6.670174 7.471521 9.246524 11.195878 46 H 5.516285 4.926940 4.348257 5.921430 9.466806 47 H 9.688598 8.464656 8.848610 10.687742 13.300247 48 H 7.824361 7.183333 6.449594 8.000866 11.901276 41 42 43 44 45 41 H 0.000000 42 H 6.126042 0.000000 43 H 10.429771 7.509562 0.000000 44 H 5.510261 4.167959 9.334177 0.000000 45 H 11.600113 9.301900 2.265960 10.378726 0.000000 46 H 8.398156 8.030603 4.774529 7.667136 4.294825 47 H 13.145922 11.265327 4.704330 11.654867 2.461833 48 H 10.443635 10.263702 6.324183 9.340648 4.959048 46 47 48 46 H 0.000000 47 H 4.958894 0.000000 48 H 2.485689 4.301023 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2893695 0.0617607 0.0598727 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3108.1592618730 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : TetraHydroFuran, Eps= 7.425700 Eps(inf)= 1.974025 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-44069.chk" B after Tr= -0.000429 -0.000140 0.000226 Rot= 1.000000 0.000005 0.000012 0.000010 Ang= 0.00 deg. ExpMin= 1.17D-01 ExpMax= 2.19D+04 ExpMxC= 3.30D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 1009 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 1009 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= 41314563. Iteration 1 A*A^-1 deviation from unit magnitude is 4.00D-15 for 208. Iteration 1 A*A^-1 deviation from orthogonality is 2.59D-15 for 1310 824. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 3512. Iteration 1 A^-1*A deviation from orthogonality is 2.21D-15 for 1284 584. Error on total polarization charges = 0.00945 SCF Done: E(RM062X) = -1794.87981404 A.U. after 10 cycles NFock= 10 Conv=0.79D-08 -V/T= 2.0070 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000020727 -0.000007543 -0.000005239 2 9 0.000000134 -0.000004233 -0.000000887 3 9 -0.000002068 0.000001677 0.000000017 4 8 0.000000810 0.000003834 -0.000000133 5 7 0.000034096 0.000033191 0.000039414 6 7 -0.000002629 0.000000831 0.000004796 7 7 -0.000008632 -0.000005502 -0.000000867 8 7 -0.000002982 -0.000002019 0.000002255 9 7 0.020418959 0.005841185 -0.009567186 10 6 0.000006900 -0.000002880 -0.000004583 11 6 0.000004252 0.000004616 -0.000001961 12 6 -0.000006054 -0.000019464 -0.000013291 13 6 -0.000005572 0.000020977 0.000011838 14 6 0.000009165 0.000003861 -0.000003090 15 6 -0.000014104 -0.000024475 0.000023464 16 6 -0.000000813 0.000006731 0.000001596 17 6 0.000001922 -0.000011464 -0.000001727 18 6 -0.000001903 -0.000025231 0.000020826 19 6 0.000000019 -0.000002694 -0.000000519 20 6 -0.000001585 0.000004965 0.000001293 21 6 -0.000018605 -0.000023635 -0.000017673 22 6 0.000002165 0.000023442 -0.000014255 23 6 0.000001906 -0.000001753 0.000000006 24 6 0.000055669 0.000015631 -0.000030613 25 6 -0.000001456 -0.000000584 0.000004286 26 6 -0.000093619 -0.000022387 -0.000001430 27 6 -0.000059350 -0.000021138 0.000066815 28 6 0.000006954 0.000079651 -0.000239015 29 6 0.000211216 -0.000010283 0.000139486 30 6 -0.000510712 -0.000144934 0.000233983 31 6 -0.019981404 -0.005709559 0.009360813 32 1 -0.000016197 -0.000001618 -0.000015666 33 1 -0.000000958 0.000001184 0.000000377 34 1 0.000006258 -0.000005141 0.000001190 35 1 -0.000004467 0.000004370 -0.000004287 36 1 -0.000001570 -0.000004023 0.000000180 37 1 0.000005051 0.000002321 -0.000004349 38 1 -0.000007372 -0.000002083 -0.000003395 39 1 0.000000206 0.000001302 0.000000772 40 1 -0.000000215 0.000000604 0.000000205 41 1 -0.000000330 0.000001128 0.000000300 42 1 0.000009173 0.000006911 0.000011506 43 1 0.000000860 -0.000005403 -0.000005191 44 1 -0.000000407 0.000001169 0.000005851 45 1 -0.000010586 -0.000005053 0.000004212 46 1 -0.000007975 0.000000006 0.000005350 47 1 0.000006211 -0.000003460 0.000000272 48 1 0.000000363 0.000006974 -0.000005749 ------------------------------------------------------------------- Cartesian Forces: Max 0.020418959 RMS 0.002716415 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.023292842 RMS 0.001445039 Search for a local minimum. Step number 126 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 63 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 -1 0 ITU= 0 0 -1 0 0 -1 0 -1 -1 0 0 -1 0 -1 0 0 -1 -1 0 -1 ITU= 0 0 -1 -1 0 0 -1 0 -1 -1 0 0 -1 0 0 -1 -1 -1 0 -1 Use linear search instead of GDIIS. Skip linear search -- no minimum in search direction. Steepest descent instead of Quadratic search. Steepest descent step scaled to max of 0.05000. Iteration 1 RMS(Cart)= 0.00313619 RMS(Int)= 0.00000013 Iteration 2 RMS(Cart)= 0.00000034 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29791 -0.00001 0.00000 -0.00003 -0.00003 3.29788 R2 3.24210 0.00002 0.00000 0.00005 0.00005 3.24215 R3 2.55464 -0.00000 0.00000 -0.00000 -0.00000 2.55464 R4 2.53213 0.00000 0.00000 0.00000 0.00000 2.53214 R5 2.65868 0.00000 0.00000 0.00000 0.00000 2.65868 R6 1.83933 -0.00000 0.00000 -0.00000 -0.00000 1.83933 R7 2.54912 -0.00000 0.00000 -0.00000 -0.00000 2.54912 R8 2.74123 0.00000 0.00000 0.00001 0.00001 2.74124 R9 2.53554 -0.00000 0.00000 -0.00000 -0.00000 2.53554 R10 2.44878 0.00001 0.00000 0.00003 0.00003 2.44881 R11 2.60880 0.00001 0.00000 0.00002 0.00002 2.60883 R12 2.49834 0.00000 0.00000 0.00000 0.00000 2.49835 R13 2.49887 0.00000 0.00000 0.00000 0.00000 2.49887 R14 2.56131 -0.00000 0.00000 -0.00000 -0.00000 2.56131 R15 2.17104 0.02329 0.00000 0.05000 0.05000 2.22104 R16 2.93982 0.00000 0.00000 0.00000 0.00000 2.93982 R17 2.92471 -0.00000 0.00000 -0.00000 -0.00000 2.92470 R18 2.89469 0.00000 0.00000 0.00000 0.00000 2.89469 R19 2.89269 -0.00000 0.00000 -0.00000 -0.00000 2.89269 R20 2.84858 0.00000 0.00000 0.00000 0.00000 2.84858 R21 2.06947 0.00000 0.00000 0.00000 0.00000 2.06947 R22 2.06506 -0.00000 0.00000 -0.00000 -0.00000 2.06506 R23 2.05967 -0.00000 0.00000 -0.00000 -0.00000 2.05967 R24 2.63333 0.00000 0.00000 0.00000 0.00000 2.63334 R25 2.63704 -0.00000 0.00000 -0.00000 -0.00000 2.63704 R26 2.06066 -0.00000 0.00000 -0.00000 -0.00000 2.06066 R27 2.06426 0.00000 0.00000 0.00000 0.00000 2.06426 R28 2.06364 0.00000 0.00000 0.00000 0.00000 2.06364 R29 2.61507 0.00000 0.00000 0.00000 0.00000 2.61507 R30 2.63055 0.00000 0.00000 0.00000 0.00000 2.63055 R31 2.04781 0.00000 0.00000 0.00000 0.00000 2.04781 R32 2.58574 -0.00001 0.00000 -0.00002 -0.00002 2.58573 R33 2.78747 0.00004 0.00000 0.00010 0.00010 2.78756 R34 2.62053 -0.00000 0.00000 -0.00000 -0.00000 2.62053 R35 2.04592 0.00000 0.00000 0.00000 0.00000 2.04592 R36 2.61807 -0.00000 0.00000 -0.00000 -0.00000 2.61807 R37 2.04693 0.00000 0.00000 0.00000 0.00000 2.04693 R38 2.04313 -0.00000 0.00000 -0.00000 -0.00000 2.04313 R39 2.04065 -0.00000 0.00000 -0.00001 -0.00001 2.04065 R40 2.64793 -0.00007 0.00000 -0.00015 -0.00015 2.64778 R41 2.64704 -0.00007 0.00000 -0.00015 -0.00015 2.64690 R42 2.04175 0.00000 0.00000 0.00000 0.00000 2.04175 R43 2.61861 0.00009 0.00000 0.00019 0.00019 2.61880 R44 2.04952 0.00001 0.00000 0.00002 0.00002 2.04954 R45 2.62063 0.00009 0.00000 0.00019 0.00019 2.62082 R46 2.04767 0.00000 0.00000 0.00001 0.00001 2.04767 R47 2.64597 -0.00017 0.00000 -0.00037 -0.00037 2.64560 R48 2.04867 0.00001 0.00000 0.00001 0.00001 2.04868 R49 2.64399 -0.00018 0.00000 -0.00038 -0.00038 2.64361 R50 2.04885 0.00001 0.00000 0.00001 0.00001 2.04887 R51 2.71716 0.00050 0.00000 0.00107 0.00107 2.71823 A1 1.56070 -0.00000 0.00000 -0.00001 -0.00001 1.56069 A2 1.87648 -0.00000 0.00000 -0.00000 -0.00000 1.87648 A3 2.09764 0.00000 0.00000 0.00000 0.00000 2.09764 A4 1.91308 -0.00000 0.00000 -0.00000 -0.00000 1.91308 A5 2.26407 -0.00000 0.00000 -0.00000 -0.00000 2.26407 A6 1.95076 0.00001 0.00000 0.00003 0.00003 1.95079 A7 1.79292 0.00000 0.00000 0.00000 0.00000 1.79293 A8 1.79177 -0.00000 0.00000 -0.00000 -0.00000 1.79177 A9 1.87136 0.00000 0.00000 0.00000 0.00000 1.87136 A10 1.90148 0.00000 0.00000 0.00000 0.00000 1.90148 A11 1.92970 -0.00000 0.00000 -0.00000 -0.00000 1.92969 A12 1.92140 -0.00000 0.00000 -0.00000 -0.00000 1.92140 A13 1.91075 -0.00000 0.00000 -0.00000 -0.00000 1.91075 A14 1.92834 0.00000 0.00000 0.00000 0.00000 1.92834 A15 1.94037 -0.00000 0.00000 -0.00000 -0.00000 1.94036 A16 1.94835 0.00000 0.00000 0.00000 0.00000 1.94835 A17 1.85796 -0.00000 0.00000 -0.00000 -0.00000 1.85796 A18 1.92052 0.00000 0.00000 0.00000 0.00000 1.92053 A19 1.91223 -0.00000 0.00000 -0.00000 -0.00000 1.91223 A20 1.88228 -0.00000 0.00000 -0.00000 -0.00000 1.88228 A21 1.92775 0.00000 0.00000 0.00000 0.00000 1.92775 A22 1.89943 0.00000 0.00000 0.00000 0.00000 1.89943 A23 1.87786 -0.00000 0.00000 -0.00000 -0.00000 1.87786 A24 1.89345 -0.00000 0.00000 -0.00000 -0.00000 1.89345 A25 1.95310 0.00000 0.00000 0.00000 0.00000 1.95310 A26 1.91165 -0.00000 0.00000 -0.00000 -0.00000 1.91165 A27 2.13271 0.00000 0.00000 0.00000 0.00000 2.13272 A28 2.11512 -0.00000 0.00000 -0.00000 -0.00000 2.11512 A29 2.03535 -0.00000 0.00000 -0.00000 -0.00000 2.03535 A30 1.91672 -0.00000 0.00000 -0.00000 -0.00000 1.91672 A31 1.92916 0.00000 0.00000 0.00000 0.00000 1.92917 A32 1.91893 -0.00000 0.00000 -0.00000 -0.00000 1.91893 A33 1.90343 -0.00000 0.00000 -0.00000 -0.00000 1.90342 A34 1.89924 0.00000 0.00000 0.00000 0.00000 1.89924 A35 1.89592 -0.00000 0.00000 -0.00000 -0.00000 1.89592 A36 1.98864 -0.00000 0.00000 -0.00001 -0.00001 1.98863 A37 2.11412 0.00000 0.00000 0.00000 0.00000 2.11412 A38 2.18042 0.00000 0.00000 0.00001 0.00001 2.18043 A39 2.07462 0.00000 0.00000 0.00000 0.00000 2.07462 A40 2.04852 -0.00000 0.00000 -0.00000 -0.00000 2.04852 A41 2.16001 0.00000 0.00000 0.00000 0.00000 2.16001 A42 2.12733 0.00000 0.00000 0.00000 0.00000 2.12733 A43 2.06259 -0.00000 0.00000 -0.00000 -0.00000 2.06259 A44 2.09323 0.00000 0.00000 0.00000 0.00000 2.09323 A45 2.00322 -0.00002 0.00000 -0.00004 -0.00004 2.00319 A46 2.07568 0.00001 0.00000 0.00003 0.00003 2.07570 A47 2.20426 0.00001 0.00000 0.00001 0.00001 2.20428 A48 2.04234 0.00000 0.00000 0.00000 0.00000 2.04234 A49 2.11490 -0.00000 0.00000 -0.00000 -0.00000 2.11490 A50 2.12594 -0.00000 0.00000 -0.00000 -0.00000 2.12594 A51 2.06721 0.00000 0.00000 0.00000 0.00000 2.06721 A52 2.12494 0.00000 0.00000 0.00000 0.00000 2.12494 A53 2.09104 -0.00000 0.00000 -0.00000 -0.00000 2.09104 A54 1.92544 0.00000 0.00000 0.00000 0.00000 1.92545 A55 2.13948 -0.00000 0.00000 -0.00000 -0.00000 2.13948 A56 2.21824 -0.00000 0.00000 -0.00000 -0.00000 2.21824 A57 1.92142 0.00001 0.00000 0.00002 0.00002 1.92145 A58 2.10986 -0.00000 0.00000 -0.00001 -0.00001 2.10986 A59 2.25186 -0.00001 0.00000 -0.00002 -0.00002 2.25185 A60 2.06681 0.00000 0.00000 0.00000 0.00000 2.06681 A61 2.08225 0.00000 0.00000 0.00000 0.00000 2.08225 A62 2.13413 -0.00000 0.00000 -0.00000 -0.00000 2.13413 A63 2.11849 0.00002 0.00000 0.00004 0.00004 2.11854 A64 2.08474 0.00003 0.00000 0.00007 0.00007 2.08481 A65 2.07995 -0.00005 0.00000 -0.00011 -0.00011 2.07984 A66 2.00136 -0.00000 0.00000 -0.00000 -0.00000 2.00136 A67 2.12467 0.00000 0.00000 0.00000 0.00000 2.12467 A68 2.15715 0.00000 0.00000 0.00000 0.00000 2.15715 A69 2.10632 -0.00001 0.00000 -0.00001 -0.00001 2.10631 A70 2.09972 -0.00001 0.00000 -0.00002 -0.00002 2.09970 A71 2.07708 0.00001 0.00000 0.00003 0.00003 2.07711 A72 2.10537 -0.00001 0.00000 -0.00001 -0.00001 2.10536 A73 2.07629 -0.00001 0.00000 -0.00001 -0.00001 2.07628 A74 2.10152 0.00001 0.00000 0.00003 0.00003 2.10155 A75 2.08704 0.00005 0.00000 0.00011 0.00011 2.08715 A76 2.10302 -0.00003 0.00000 -0.00005 -0.00005 2.10296 A77 2.09311 -0.00003 0.00000 -0.00006 -0.00006 2.09305 A78 2.08773 0.00005 0.00000 0.00011 0.00011 2.08785 A79 2.10331 -0.00003 0.00000 -0.00005 -0.00005 2.10325 A80 2.09215 -0.00003 0.00000 -0.00006 -0.00006 2.09209 A81 2.09993 -0.00004 0.00000 -0.00009 -0.00009 2.09984 A82 2.09099 0.00002 0.00000 0.00005 0.00005 2.09103 A83 2.09226 0.00002 0.00000 0.00004 0.00004 2.09230 A84 3.14138 0.00000 0.00000 0.00000 0.00000 3.14139 A85 3.14157 0.00000 0.00000 0.00000 0.00000 3.14157 D1 0.00638 -0.00000 0.00000 -0.00000 -0.00000 0.00638 D2 -3.13726 0.00000 0.00000 0.00001 0.00001 -3.13725 D3 -0.00628 0.00000 0.00000 0.00000 0.00000 -0.00628 D4 3.12707 -0.00000 0.00000 -0.00000 -0.00000 3.12707 D5 -2.89403 -0.00001 0.00000 -0.00001 -0.00001 -2.89404 D6 -0.81505 -0.00001 0.00000 -0.00001 -0.00001 -0.81507 D7 1.30727 -0.00000 0.00000 -0.00001 -0.00001 1.30726 D8 3.02996 -0.00001 0.00000 -0.00002 -0.00002 3.02994 D9 0.01415 0.00000 0.00000 0.00000 0.00000 0.01415 D10 -1.02179 0.00001 0.00000 0.00002 0.00002 -1.02177 D11 1.05505 0.00001 0.00000 0.00002 0.00002 1.05507 D12 3.12497 0.00001 0.00000 0.00002 0.00002 3.12499 D13 1.96555 -0.00000 0.00000 -0.00001 -0.00001 1.96554 D14 -2.24079 -0.00000 0.00000 -0.00001 -0.00001 -2.24081 D15 -0.17087 -0.00001 0.00000 -0.00001 -0.00001 -0.17088 D16 -0.01998 -0.00000 0.00000 -0.00000 -0.00000 -0.01998 D17 3.12785 0.00000 0.00000 0.00001 0.00001 3.12786 D18 -3.02012 0.00001 0.00000 0.00002 0.00002 -3.02010 D19 0.12772 0.00002 0.00000 0.00004 0.00004 0.12775 D20 -0.00453 0.00000 0.00000 0.00000 0.00000 -0.00452 D21 3.13921 -0.00000 0.00000 -0.00001 -0.00001 3.13920 D22 -0.00053 -0.00000 0.00000 -0.00000 -0.00000 -0.00053 D23 -3.13552 0.00001 0.00000 0.00001 0.00001 -3.13550 D24 -0.00415 -0.00000 0.00000 -0.00000 -0.00000 -0.00416 D25 3.13213 -0.00000 0.00000 -0.00000 -0.00000 3.13213 D26 0.01609 0.00000 0.00000 0.00000 0.00000 0.01609 D27 -3.13210 -0.00001 0.00000 -0.00001 -0.00001 -3.13211 D28 -0.00731 -0.00000 0.00000 -0.00000 -0.00000 -0.00731 D29 3.13970 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1.25916 D48 -3.04205 0.00001 0.00000 0.00001 0.00001 -3.04204 D49 0.10082 0.00001 0.00000 0.00002 0.00002 0.10084 D50 1.18322 0.00001 0.00000 0.00001 0.00001 1.18323 D51 -1.95710 0.00001 0.00000 0.00002 0.00002 -1.95708 D52 -0.93566 0.00001 0.00000 0.00002 0.00002 -0.93565 D53 2.20720 0.00001 0.00000 0.00002 0.00002 2.20723 D54 1.10763 -0.00000 0.00000 -0.00001 -0.00001 1.10762 D55 -0.99328 -0.00000 0.00000 -0.00001 -0.00001 -0.99328 D56 -3.08628 -0.00000 0.00000 -0.00001 -0.00001 -3.08629 D57 -1.06008 -0.00000 0.00000 -0.00001 -0.00001 -1.06009 D58 3.12220 -0.00000 0.00000 -0.00001 -0.00001 3.12219 D59 1.02919 -0.00000 0.00000 -0.00001 -0.00001 1.02919 D60 -3.12676 -0.00000 0.00000 -0.00001 -0.00001 -3.12677 D61 1.05552 -0.00000 0.00000 -0.00001 -0.00001 1.05551 D62 -1.03749 -0.00000 0.00000 -0.00001 -0.00001 -1.03750 D63 1.85872 0.00000 0.00000 0.00001 0.00001 1.85873 D64 -1.28516 0.00001 0.00000 0.00002 0.00002 -1.28514 D65 -2.26138 0.00000 0.00000 0.00001 0.00001 -2.26137 D66 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0.02064 D103 0.00788 -0.00000 0.00000 -0.00000 -0.00000 0.00788 D104 -3.12084 -0.00000 0.00000 -0.00000 -0.00000 -3.12084 D105 3.13549 -0.00001 0.00000 -0.00001 -0.00001 3.13548 D106 -0.00355 -0.00000 0.00000 -0.00001 -0.00001 -0.00355 D107 -0.00622 -0.00000 0.00000 -0.00000 -0.00000 -0.00622 D108 3.13792 0.00000 0.00000 0.00000 0.00000 3.13793 D109 -0.00428 0.00000 0.00000 0.00000 0.00000 -0.00428 D110 -3.13949 0.00000 0.00000 0.00000 0.00000 -3.13949 D111 3.12461 0.00000 0.00000 0.00000 0.00000 3.12461 D112 -0.01061 0.00000 0.00000 0.00000 0.00000 -0.01060 D113 0.00099 0.00000 0.00000 0.00000 0.00000 0.00100 D114 -3.13906 0.00000 0.00000 0.00001 0.00001 -3.13906 D115 3.14000 -0.00000 0.00000 -0.00000 -0.00000 3.14000 D116 -0.00006 -0.00000 0.00000 -0.00000 -0.00000 -0.00006 D117 -0.00106 -0.00000 0.00000 -0.00000 -0.00000 -0.00106 D118 -3.13955 -0.00000 0.00000 -0.00000 -0.00000 -3.13956 D119 3.13419 -0.00000 0.00000 -0.00000 -0.00000 3.13419 D120 -0.00431 -0.00000 0.00000 -0.00000 -0.00000 -0.00431 D121 0.00269 -0.00000 0.00000 -0.00000 -0.00000 0.00269 D122 3.14119 0.00000 0.00000 0.00000 0.00000 3.14119 D123 -3.14043 -0.00000 0.00000 -0.00000 -0.00000 -3.14043 D124 -0.00193 -0.00000 0.00000 -0.00000 -0.00000 -0.00193 Item Value Threshold Converged? Maximum Force 0.023293 0.000002 NO RMS Force 0.001445 0.000001 NO Maximum Displacement 0.044364 0.000006 NO RMS Displacement 0.003136 0.000004 NO Predicted change in Energy=-7.327633D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.754708 -1.549803 2.613694 2 9 0 -3.556569 -0.925037 1.740311 3 9 0 -6.938638 -0.986682 -1.492578 4 8 0 -0.783964 0.307694 -1.221037 5 7 0 -2.203782 2.003377 0.787331 6 7 0 1.568484 -1.038094 0.239647 7 7 0 -1.993018 2.743947 -0.320265 8 7 0 -3.828909 3.466191 0.769976 9 7 0 8.710470 0.780827 -1.741118 10 6 0 -1.507005 -0.179612 -0.116886 11 6 0 -0.867787 -1.538661 0.288766 12 6 0 -1.388108 0.832484 1.047957 13 6 0 -2.976647 -0.397493 -0.489863 14 6 0 -0.780568 -2.488028 -0.908845 15 6 0 0.497599 -1.350385 0.899132 16 6 0 -3.935262 -0.764648 0.452528 17 6 0 -3.420340 -0.236978 -1.803133 18 6 0 2.667553 -0.932177 1.068319 19 6 0 -5.270530 -0.968774 0.151872 20 6 0 -4.751918 -0.432756 -2.158533 21 6 0 -3.307304 2.436769 1.415589 22 6 0 2.413392 -1.171881 2.391274 23 6 0 -5.652255 -0.795374 -1.169952 24 6 0 3.972398 -0.574339 0.480704 25 6 0 -2.991425 3.609898 -0.285978 26 6 0 5.155535 -0.655381 1.226910 27 6 0 4.033332 -0.144289 -0.850927 28 6 0 6.372502 -0.306829 0.663024 29 6 0 5.246130 0.205114 -1.425793 30 6 0 6.419144 0.125671 -0.667669 31 6 0 7.680071 0.486242 -1.258539 32 1 0 -1.520475 -1.972371 1.053732 33 1 0 -0.343532 1.142078 1.132723 34 1 0 -1.719149 0.404309 1.994018 35 1 0 -0.119487 -2.067030 -1.667013 36 1 0 -1.769335 -2.645738 -1.345556 37 1 0 -0.381760 -3.453531 -0.590593 38 1 0 -1.022152 1.244295 -1.336887 39 1 0 -2.694238 0.040122 -2.558314 40 1 0 -5.981152 -1.249498 0.918913 41 1 0 -5.093605 -0.309132 -3.178959 42 1 0 -3.677250 1.981102 2.323586 43 1 0 3.092168 -1.140562 3.230552 44 1 0 -3.111763 4.368860 -1.045496 45 1 0 5.132236 -1.004360 2.253535 46 1 0 3.116780 -0.086133 -1.425993 47 1 0 7.286300 -0.372571 1.242646 48 1 0 5.290725 0.539985 -2.456032 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.442999 0.000000 3 F 8.738772 4.679077 0.000000 4 O 4.530228 4.239876 6.295169 0.000000 5 N 4.971253 3.363602 6.046263 2.987435 0.000000 6 N 2.561285 5.341437 8.681841 3.078758 4.876525 7 N 5.881701 4.489111 6.304845 2.865054 1.348938 8 N 7.040528 4.505397 5.883676 4.817875 2.186586 9 N 9.364314 12.865091 15.750569 9.520431 11.269808 10 C 3.801163 2.864534 5.660965 1.406913 2.463443 11 C 2.835120 3.116580 6.350834 2.386536 3.818309 12 C 3.566298 2.875840 6.369620 2.405978 1.450601 13 C 4.988275 2.363956 4.129159 2.416560 2.827140 14 C 3.955454 4.143326 6.365266 2.813101 5.007521 15 C 1.745164 4.162305 7.819858 2.981064 4.307863 16 C 5.223306 1.351858 3.585108 3.725777 3.282085 17 C 6.217949 3.612199 3.610668 2.754266 3.634516 18 C 2.535473 6.260297 9.941833 4.323354 5.694412 19 C 6.534650 2.337245 2.342460 4.862460 4.317688 20 C 7.371898 4.107577 2.352036 4.143890 4.594111 21 C 5.816197 3.386638 5.776161 4.225162 1.341751 22 C 1.715671 6.010417 10.128132 5.045891 5.828653 23 C 7.478925 3.588642 1.339950 4.991957 4.853446 24 C 3.981797 7.641658 11.095700 5.128049 6.699540 25 C 7.004579 4.999087 6.177776 4.080658 2.086452 26 C 4.700047 8.731383 12.400580 6.495968 7.837204 27 C 4.972771 8.057958 11.022952 4.852588 6.796908 28 C 6.075336 10.006457 13.501676 7.425788 8.882857 29 C 6.290474 9.422790 12.243096 6.034441 7.977020 30 C 6.757248 10.315872 13.429376 7.226625 8.944141 31 C 8.191479 11.715242 14.694588 8.466001 10.206754 32 H 2.790789 2.390393 6.067270 3.303895 4.042828 33 H 3.262764 3.868557 7.410751 2.535816 2.078861 34 H 3.212868 2.282026 6.429173 3.349699 2.061063 35 H 4.399567 4.972679 6.906402 2.505941 5.190020 36 H 4.821569 3.959494 5.431001 3.115963 5.133442 37 H 3.896562 4.680364 7.063396 3.834845 5.915766 38 H 5.154737 4.538549 6.325054 0.973333 2.546519 39 H 6.416600 4.489246 4.495003 2.347137 3.910020 40 H 6.952286 2.580421 2.607899 5.832238 4.986687 41 H 8.324474 5.190476 2.589807 4.773567 5.424964 42 H 5.673949 2.966550 5.831595 4.871935 2.128775 43 H 2.451879 6.817109 11.088223 6.077704 6.625766 44 H 7.960518 5.998660 6.597475 4.684285 3.127170 45 H 4.426057 8.704311 12.638816 6.985382 8.063089 46 H 4.903141 7.433897 10.095882 3.925927 6.129701 47 H 6.776972 10.868335 14.498532 8.465320 9.793574 48 H 7.116515 9.901020 12.361888 6.203307 8.296298 6 7 8 9 10 6 N 0.000000 7 N 5.225096 0.000000 8 N 7.049941 2.254053 0.000000 9 N 7.631504 10.974393 13.067241 0.000000 10 C 3.212902 2.970652 4.412442 10.390253 0.000000 11 C 2.487649 4.469653 5.835096 10.061980 1.555688 12 C 3.590803 2.427271 3.601554 10.476778 1.547687 13 C 4.647662 3.296200 4.152300 11.812822 1.531806 14 C 2.989881 5.402780 6.896633 10.072630 2.546309 15 C 1.295855 4.945064 6.475705 8.886181 2.534056 16 C 5.514645 4.084086 4.244064 12.927301 2.561822 17 C 5.450055 3.622438 4.527833 12.173590 2.550993 18 C 1.380531 6.096144 7.851029 6.880709 4.404315 19 C 6.839928 4.974866 4.704172 14.216640 3.854754 20 C 6.787134 4.591536 4.962852 13.523421 3.842117 21 C 6.101706 2.198839 1.322345 12.535303 3.526330 22 C 2.315441 6.488652 7.943968 7.780933 4.758674 23 C 7.361044 5.161277 5.024823 14.460239 4.321020 24 C 2.460077 6.873046 8.790332 5.405765 5.526009 25 C 6.532448 1.322068 1.355386 12.126641 4.073387 26 C 3.740066 8.065420 9.895270 4.848654 6.813339 27 C 2.839668 6.703761 8.802143 4.850144 5.588864 28 C 4.877764 8.958572 10.877311 3.525477 7.919032 29 C 4.224255 7.750686 9.890012 3.525979 6.889563 30 C 5.070155 8.817059 10.874212 2.613751 7.951126 31 C 6.474539 9.977286 12.060331 1.175323 9.281654 32 H 3.328255 4.935061 5.915010 10.957350 2.141148 33 H 3.034228 2.719920 4.204870 9.506020 2.159180 34 H 3.995857 3.302244 3.914649 11.084672 2.200429 35 H 2.746509 5.335668 7.093325 9.278142 2.808993 36 H 4.029693 5.490899 6.787709 11.032866 2.767711 37 H 3.213578 6.409209 7.849620 10.095649 3.494155 38 H 3.795544 2.055495 4.153743 9.752032 1.936750 39 H 5.211711 3.579279 4.909474 11.457914 2.723669 40 H 7.583080 5.778269 5.185755 15.067904 4.715457 41 H 7.523409 5.206445 5.607728 13.921490 4.717708 42 H 6.401255 3.226223 2.154574 13.092672 3.915936 43 H 3.358218 7.318254 8.670519 7.744324 5.768983 44 H 7.265772 2.101878 2.150593 12.374290 4.911839 45 H 4.093558 8.452426 10.123679 5.652247 7.097791 46 H 2.465320 5.944915 8.104558 5.669241 4.806442 47 H 5.843145 9.912674 11.768915 3.501633 8.899875 48 H 4.859228 7.903914 10.106311 3.501965 7.224857 11 12 13 14 15 11 C 0.000000 12 C 2.543508 0.000000 13 C 2.521074 2.530057 0.000000 14 C 1.530744 3.901791 3.060824 0.000000 15 C 1.507406 2.888418 3.861048 2.489321 0.000000 16 C 3.167857 3.064859 1.393501 3.843888 4.493641 17 C 3.547667 3.660932 1.395459 3.582649 4.887960 18 C 3.670715 4.422988 5.879694 4.268417 2.216353 19 C 4.441583 4.372722 2.449507 4.857264 5.828837 20 C 4.722158 4.816392 2.436656 4.643005 6.144005 21 C 4.798438 2.528279 3.431198 6.003416 5.393194 22 C 3.914230 4.502597 6.160612 4.777489 2.434874 23 C 5.056825 5.074642 2.789214 5.163971 6.512285 24 C 4.939043 5.570992 7.018724 5.308835 3.584907 25 C 5.598913 3.473333 4.012601 6.516176 6.179173 26 C 6.159602 6.713049 8.315419 6.569426 4.720893 27 C 5.221507 5.826823 7.023837 5.354447 4.125382 28 C 7.353860 7.853234 9.420401 7.641649 5.971535 29 C 6.584864 7.108175 8.297780 6.621279 5.511206 30 C 7.535524 8.024721 9.412024 7.663252 6.300659 31 C 8.919655 9.363316 10.720890 8.975019 7.721181 32 H 1.095117 2.807982 2.642605 2.159878 2.117402 33 H 2.858927 1.092782 3.454903 4.187680 2.640916 34 H 2.721734 1.089932 2.897214 4.203946 3.031782 35 H 2.159675 4.169849 3.512320 1.090452 2.734863 36 H 2.170119 4.239371 2.691546 1.092360 3.443190 37 H 2.162457 4.697606 4.010355 1.092029 2.723192 38 H 3.226673 2.447651 2.689418 3.764548 3.747238 39 H 3.732873 3.916504 2.133015 3.574133 4.906655 40 H 5.160156 5.044537 3.426021 5.649844 6.479567 41 H 5.603071 5.735924 3.423531 5.338848 6.998329 42 H 4.941893 2.861245 3.750207 6.229967 5.527860 43 H 4.949124 5.359991 7.157105 5.826521 3.494472 44 H 6.458675 4.456399 4.800532 7.243622 7.036962 45 H 6.336093 6.880574 8.581871 6.867545 4.840868 46 H 4.574604 5.220948 6.172773 4.607153 3.723526 47 H 8.292091 8.759875 10.408183 8.612690 6.867356 48 H 7.055633 7.547868 8.549510 6.958682 6.148551 16 17 18 19 20 16 C 0.000000 17 C 2.373096 0.000000 18 C 6.633583 6.766902 0.000000 19 C 1.383836 2.789403 7.990893 0.000000 20 C 2.755851 1.392028 8.106204 2.427806 0.000000 21 C 3.401600 4.185913 6.867991 4.129038 4.805770 22 C 6.650563 7.245655 1.368308 8.006174 8.519901 23 C 2.362509 2.386246 8.616715 1.386723 1.385421 24 C 7.910000 7.744823 1.475114 9.257182 9.115882 25 C 4.535732 4.157424 7.381639 5.133251 4.790495 26 C 9.124374 9.105045 2.508351 10.486026 10.472269 27 C 8.098292 7.514819 2.483873 9.394000 8.886713 28 C 10.320073 10.098839 3.779150 11.673030 11.477359 29 C 9.421597 8.685938 3.763387 10.698933 10.045136 30 C 10.452810 9.911419 4.266982 11.769364 11.283933 31 C 11.807135 11.137268 5.705394 13.108180 12.498356 32 H 2.766088 3.844835 4.315298 3.985407 4.809500 33 H 4.122959 4.470770 3.656954 5.449135 5.722441 34 H 2.941736 4.209946 4.678276 4.229795 5.209803 35 H 4.555084 3.776671 4.066635 5.572050 4.936787 36 H 3.385683 2.955896 5.333766 4.160873 3.801845 37 H 4.576634 4.587966 4.290398 5.534017 5.539116 38 H 3.965359 2.857072 4.912837 5.016253 4.171182 39 H 3.354543 1.083654 6.545733 3.873017 2.148834 40 H 2.153663 3.872014 8.655814 1.082656 3.413028 41 H 3.838873 2.167469 8.869224 3.400127 1.083191 42 H 3.332652 4.692088 7.093617 3.994578 5.202981 43 H 7.565944 8.280531 2.213363 8.913052 9.543213 44 H 5.410649 4.677924 8.122173 5.880841 5.194658 45 H 9.247736 9.496946 2.735802 10.613001 10.839262 46 H 7.329428 6.549726 2.671925 8.579957 7.910320 47 H 11.256175 11.132263 4.655789 12.618210 12.509610 48 H 9.761180 8.769983 4.633502 10.982605 10.094029 21 22 23 24 25 21 C 0.000000 22 C 6.833789 0.000000 23 C 4.757159 8.824894 0.000000 24 C 7.933148 2.537289 9.767675 0.000000 25 C 2.090775 7.697086 5.221862 8.160298 0.000000 26 C 9.012027 3.023552 11.071264 1.401144 9.319570 27 C 8.104560 3.767230 9.712687 1.400677 7.985005 28 C 10.089218 4.405646 12.173466 2.421838 10.194336 29 C 9.285201 4.948790 10.947202 2.421708 8.986047 30 C 10.211999 5.204501 12.116901 2.792014 10.042128 31 C 11.475100 6.618793 13.394077 4.230442 11.161717 32 H 4.771186 4.231443 4.837531 5.696886 5.926234 33 H 3.246564 3.813002 6.102342 4.690253 3.887697 34 H 2.643427 4.440730 5.188378 5.970057 4.134352 35 H 6.320507 4.866874 5.698746 4.856371 6.510207 36 H 5.985077 5.799255 4.304853 6.371296 6.461361 37 H 6.875987 4.680847 5.931238 5.328800 7.536257 38 H 3.770947 5.616053 5.062211 5.617526 3.252464 39 H 4.680990 7.214932 3.372754 7.352362 4.242066 40 H 4.580908 8.523042 2.162813 9.986042 5.831291 41 H 5.642758 9.387590 2.141175 9.780383 5.305403 42 H 1.081180 6.858702 4.879987 8.273065 3.151691 43 H 7.552789 1.079864 9.795332 2.942292 8.481920 44 H 3.134988 8.546258 5.756640 8.772105 1.080450 45 H 9.152560 2.727481 11.316767 2.161729 9.681652 46 H 7.463810 4.030525 8.801395 2.146141 7.229830 47 H 10.961146 5.069860 13.168356 3.406349 11.127820 48 H 9.618385 5.891172 11.098919 3.406482 9.095467 26 27 28 29 30 26 C 0.000000 27 C 2.416187 0.000000 28 C 1.385808 2.791090 0.000000 29 C 2.790249 1.386878 2.427747 0.000000 30 C 2.407526 2.408020 1.399992 1.398937 0.000000 31 C 3.722102 3.723227 2.455831 2.455825 1.438428 32 H 6.806876 6.149341 8.076247 7.528375 8.390623 33 H 5.786145 4.974591 6.886586 6.218378 7.071654 34 H 6.998048 6.440940 8.231165 7.762081 8.567032 35 H 6.180081 4.648531 7.118518 5.831867 6.968524 36 H 7.650681 6.338206 8.705998 7.573014 8.671299 37 H 6.464874 5.523757 7.556013 6.764346 7.685630 38 H 6.953103 5.265191 7.815788 6.354459 7.554605 39 H 8.742458 6.943297 9.628248 8.022423 9.307824 40 H 11.156776 10.229551 12.392210 11.561376 12.576792 41 H 11.161382 9.420610 12.092661 10.499913 11.791481 42 H 9.282878 8.605108 10.439809 9.840664 10.692399 43 H 2.916756 4.305441 4.248282 5.303956 5.279039 44 H 9.937557 8.453328 10.711321 9.345361 10.439617 45 H 1.084569 3.403674 2.134135 3.874694 3.386227 46 H 3.393886 1.083583 3.874587 2.149176 3.394927 47 H 2.149509 3.875172 1.084117 3.408310 2.156272 48 H 3.874434 2.150728 3.408203 1.084214 2.154815 31 32 33 34 35 31 C 0.000000 32 H 9.800073 0.000000 33 H 8.398004 3.330349 0.000000 34 H 9.946415 2.563634 1.782822 0.000000 35 H 8.217004 3.061729 4.264633 4.697827 0.000000 36 H 9.955307 2.504384 4.745770 4.523059 1.777705 37 H 8.997837 2.488838 4.908248 4.832365 1.774781 38 H 8.735528 4.038605 2.563191 3.505184 3.447994 39 H 10.464928 4.298224 4.512635 4.669813 3.444394 40 H 13.942134 4.520881 6.127651 4.696339 6.458675 41 H 12.941694 5.783537 6.577219 6.217366 5.487990 42 H 12.002289 4.679119 3.638102 2.535557 6.705962 43 H 6.621728 5.167874 4.627674 5.202347 5.929521 44 H 11.470997 6.866598 4.777014 5.186105 7.124653 45 H 4.587812 6.828993 5.987275 6.999513 6.639320 46 H 4.602095 5.586686 4.475409 5.943334 3.802035 47 H 2.673676 8.952895 7.779497 9.070072 8.135293 48 H 2.673172 8.063674 6.707200 8.304197 6.057184 36 37 38 39 40 36 H 0.000000 37 H 1.774222 0.000000 38 H 3.961151 4.799649 0.000000 39 H 3.088701 4.628725 2.395368 0.000000 40 H 4.981637 6.203996 5.991605 4.955606 0.000000 41 H 4.457787 6.228031 4.731078 2.502827 4.297044 42 H 6.205674 6.991990 4.581647 5.344778 4.209258 43 H 6.844014 5.658546 6.593684 8.269672 9.363796 44 H 7.148198 8.297569 3.770184 4.604445 6.607439 45 H 7.954827 6.670207 7.471551 9.246542 11.195924 46 H 5.516536 4.927173 4.348417 5.921656 9.467015 47 H 9.688684 8.464763 8.848650 10.687785 13.300342 48 H 7.824733 7.183670 6.449880 8.001247 11.901585 41 42 43 44 45 41 H 0.000000 42 H 6.126111 0.000000 43 H 10.429765 7.509487 0.000000 44 H 5.510261 4.167958 9.334189 0.000000 45 H 11.600137 9.301878 2.266052 10.378758 0.000000 46 H 8.398395 8.030668 4.774499 7.667234 4.294663 47 H 13.145975 11.265328 4.704501 11.654890 2.461919 48 H 10.444039 10.263827 6.324171 9.340862 4.958845 46 47 48 46 H 0.000000 47 H 4.958687 0.000000 48 H 2.485768 4.300615 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2892243 0.0617139 0.0598253 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3107.2852929135 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : TetraHydroFuran, Eps= 7.425700 Eps(inf)= 1.974025 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-44069.chk" B after Tr= 0.000427 0.000148 -0.000218 Rot= 1.000000 -0.000006 -0.000012 -0.000010 Ang= -0.00 deg. ExpMin= 1.17D-01 ExpMax= 2.19D+04 ExpMxC= 3.30D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 1009 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 1009 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= 41359107. Iteration 1 A*A^-1 deviation from unit magnitude is 4.88D-15 for 241. Iteration 1 A*A^-1 deviation from orthogonality is 2.64D-15 for 1472 492. Iteration 1 A^-1*A deviation from unit magnitude is 4.00D-15 for 3312. Iteration 1 A^-1*A deviation from orthogonality is 3.11D-15 for 2277 86. Error on total polarization charges = 0.00946 SCF Done: E(RM062X) = -1794.87932435 A.U. after 10 cycles NFock= 10 Conv=0.84D-08 -V/T= 2.0070 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000037772 0.000005554 0.000003208 2 9 0.000002411 -0.000004437 -0.000000422 3 9 0.000002637 0.000002226 0.000001264 4 8 0.000004265 -0.000001914 0.000004840 5 7 0.000035766 0.000029545 0.000039873 6 7 0.000002220 0.000011338 -0.000011464 7 7 -0.000006400 -0.000005820 -0.000003665 8 7 -0.000000747 -0.000005897 0.000004520 9 7 -0.035994227 -0.010286915 0.016858741 10 6 0.000005191 0.000003987 -0.000006637 11 6 0.000000507 0.000003606 -0.000004287 12 6 -0.000008959 -0.000015353 -0.000014285 13 6 -0.000006444 0.000017404 0.000013384 14 6 0.000013809 0.000000259 -0.000003591 15 6 0.000018088 -0.000013916 -0.000010992 16 6 -0.000002857 0.000006852 0.000000970 17 6 0.000002239 -0.000011395 -0.000003229 18 6 0.000017588 -0.000014513 -0.000044860 19 6 0.000001222 -0.000002412 0.000000065 20 6 0.000000010 0.000005413 0.000000897 21 6 -0.000022071 -0.000020762 -0.000015498 22 6 -0.000014490 0.000009572 0.000029145 23 6 -0.000002154 -0.000002210 -0.000000565 24 6 -0.000101063 -0.000024111 0.000044555 25 6 -0.000000058 -0.000001261 0.000003527 26 6 0.000168558 0.000018483 -0.000007617 27 6 0.000102171 0.000054719 -0.000115593 28 6 -0.000012679 -0.000134752 0.000419113 29 6 -0.000374102 0.000031112 -0.000245505 30 6 0.000900090 0.000255740 -0.000415842 31 6 0.035220430 0.010072583 -0.016497892 32 1 -0.000014680 -0.000001366 -0.000014976 33 1 -0.000000360 0.000003574 0.000000230 34 1 0.000004569 -0.000004863 0.000001985 35 1 -0.000004913 0.000004696 -0.000004944 36 1 -0.000000096 -0.000002107 0.000002855 37 1 0.000004512 0.000002159 -0.000005100 38 1 -0.000008209 0.000000866 -0.000003738 39 1 -0.000000493 0.000001335 0.000000250 40 1 -0.000000027 0.000000579 0.000000261 41 1 0.000000002 0.000001278 0.000000490 42 1 0.000008526 0.000006749 0.000011457 43 1 0.000002515 -0.000007031 0.000002827 44 1 -0.000000274 0.000001026 0.000005821 45 1 0.000019312 0.000004646 -0.000012338 46 1 0.000012967 0.000006920 -0.000010616 47 1 -0.000009221 -0.000003151 -0.000007605 48 1 -0.000002852 0.000001965 0.000010986 ------------------------------------------------------------------- Cartesian Forces: Max 0.035994227 RMS 0.004788053 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.041056927 RMS 0.002547079 Search for a local minimum. Step number 127 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 63 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 -1 ITU= 0 0 0 -1 0 0 -1 0 -1 -1 0 0 -1 0 -1 0 0 -1 -1 0 ITU= -1 0 0 -1 -1 0 0 -1 0 -1 -1 0 0 -1 0 0 -1 -1 -1 0 Use linear search instead of GDIIS. Skip linear search -- no minimum in search direction. Steepest descent instead of Quadratic search. Steepest descent step scaled to max of 0.05000. Iteration 1 RMS(Cart)= 0.00313964 RMS(Int)= 0.00000016 Iteration 2 RMS(Cart)= 0.00000102 RMS(Int)= 0.00000000 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29788 0.00002 0.00000 0.00002 0.00002 3.29791 R2 3.24215 -0.00004 0.00000 -0.00005 -0.00005 3.24210 R3 2.55464 0.00000 0.00000 0.00000 0.00000 2.55464 R4 2.53214 -0.00000 0.00000 -0.00000 -0.00000 2.53213 R5 2.65868 -0.00000 0.00000 -0.00000 -0.00000 2.65868 R6 1.83933 0.00000 0.00000 0.00000 0.00000 1.83934 R7 2.54912 0.00000 0.00000 0.00000 0.00000 2.54912 R8 2.74124 -0.00000 0.00000 -0.00001 -0.00001 2.74123 R9 2.53554 0.00000 0.00000 0.00000 0.00000 2.53554 R10 2.44881 -0.00002 0.00000 -0.00003 -0.00003 2.44878 R11 2.60883 -0.00002 0.00000 -0.00002 -0.00002 2.60880 R12 2.49835 -0.00000 0.00000 -0.00000 -0.00000 2.49834 R13 2.49887 -0.00000 0.00000 -0.00000 -0.00000 2.49887 R14 2.56131 0.00000 0.00000 0.00000 0.00000 2.56131 R15 2.22104 -0.04106 0.00000 -0.05000 -0.05000 2.17104 R16 2.93982 0.00000 0.00000 0.00000 0.00000 2.93982 R17 2.92470 0.00000 0.00000 0.00000 0.00000 2.92471 R18 2.89469 -0.00000 0.00000 -0.00000 -0.00000 2.89469 R19 2.89269 0.00000 0.00000 0.00000 0.00000 2.89269 R20 2.84858 -0.00000 0.00000 -0.00001 -0.00001 2.84858 R21 2.06947 -0.00000 0.00000 -0.00000 -0.00000 2.06947 R22 2.06506 0.00000 0.00000 0.00000 0.00000 2.06506 R23 2.05967 0.00000 0.00000 0.00000 0.00000 2.05967 R24 2.63334 -0.00000 0.00000 -0.00000 -0.00000 2.63333 R25 2.63704 0.00000 0.00000 0.00000 0.00000 2.63704 R26 2.06066 0.00000 0.00000 0.00000 0.00000 2.06066 R27 2.06426 -0.00000 0.00000 -0.00000 -0.00000 2.06426 R28 2.06364 -0.00000 0.00000 -0.00000 -0.00000 2.06364 R29 2.61507 -0.00000 0.00000 -0.00000 -0.00000 2.61507 R30 2.63055 -0.00000 0.00000 -0.00000 -0.00000 2.63055 R31 2.04781 -0.00000 0.00000 -0.00000 -0.00000 2.04781 R32 2.58573 0.00001 0.00000 0.00002 0.00002 2.58574 R33 2.78756 -0.00008 0.00000 -0.00010 -0.00010 2.78747 R34 2.62053 0.00000 0.00000 0.00000 0.00000 2.62053 R35 2.04592 -0.00000 0.00000 -0.00000 -0.00000 2.04592 R36 2.61807 0.00000 0.00000 0.00000 0.00000 2.61807 R37 2.04693 -0.00000 0.00000 -0.00000 -0.00000 2.04693 R38 2.04313 0.00000 0.00000 0.00000 0.00000 2.04313 R39 2.04065 0.00000 0.00000 0.00001 0.00001 2.04065 R40 2.64778 0.00013 0.00000 0.00015 0.00015 2.64793 R41 2.64690 0.00012 0.00000 0.00015 0.00015 2.64704 R42 2.04175 -0.00000 0.00000 -0.00000 -0.00000 2.04175 R43 2.61880 -0.00016 0.00000 -0.00019 -0.00019 2.61861 R44 2.04954 -0.00001 0.00000 -0.00002 -0.00002 2.04952 R45 2.62082 -0.00015 0.00000 -0.00019 -0.00019 2.62063 R46 2.04767 -0.00001 0.00000 -0.00001 -0.00001 2.04767 R47 2.64560 0.00030 0.00000 0.00037 0.00037 2.64597 R48 2.04868 -0.00001 0.00000 -0.00001 -0.00001 2.04867 R49 2.64361 0.00031 0.00000 0.00038 0.00038 2.64399 R50 2.04887 -0.00001 0.00000 -0.00001 -0.00001 2.04885 R51 2.71823 -0.00088 0.00000 -0.00107 -0.00107 2.71716 A1 1.56069 0.00000 0.00000 0.00001 0.00001 1.56070 A2 1.87648 -0.00000 0.00000 -0.00000 -0.00000 1.87648 A3 2.09764 -0.00000 0.00000 -0.00000 -0.00000 2.09764 A4 1.91308 0.00000 0.00000 0.00000 0.00000 1.91308 A5 2.26407 0.00000 0.00000 0.00000 0.00000 2.26407 A6 1.95079 -0.00002 0.00000 -0.00003 -0.00003 1.95076 A7 1.79293 -0.00000 0.00000 -0.00000 -0.00000 1.79292 A8 1.79177 0.00000 0.00000 0.00000 0.00000 1.79177 A9 1.87136 -0.00000 0.00000 -0.00000 -0.00000 1.87136 A10 1.90148 -0.00000 0.00000 -0.00000 -0.00000 1.90148 A11 1.92969 0.00000 0.00000 0.00000 0.00000 1.92969 A12 1.92140 0.00000 0.00000 0.00000 0.00000 1.92140 A13 1.91075 -0.00000 0.00000 -0.00000 -0.00000 1.91075 A14 1.92834 0.00000 0.00000 0.00000 0.00000 1.92834 A15 1.94036 0.00000 0.00000 0.00000 0.00000 1.94037 A16 1.94835 -0.00000 0.00000 -0.00000 -0.00000 1.94835 A17 1.85796 0.00000 0.00000 0.00000 0.00000 1.85796 A18 1.92053 -0.00000 0.00000 -0.00000 -0.00000 1.92052 A19 1.91223 -0.00000 0.00000 -0.00000 -0.00000 1.91223 A20 1.88228 0.00000 0.00000 0.00000 0.00000 1.88228 A21 1.92775 -0.00000 0.00000 -0.00000 -0.00000 1.92775 A22 1.89943 -0.00000 0.00000 -0.00000 -0.00000 1.89943 A23 1.87786 0.00000 0.00000 0.00000 0.00000 1.87786 A24 1.89345 0.00000 0.00000 0.00000 0.00000 1.89345 A25 1.95310 0.00000 0.00000 0.00000 0.00000 1.95310 A26 1.91165 -0.00000 0.00000 -0.00000 -0.00000 1.91165 A27 2.13272 -0.00000 0.00000 -0.00000 -0.00000 2.13271 A28 2.11512 0.00000 0.00000 0.00000 0.00000 2.11512 A29 2.03535 0.00000 0.00000 0.00000 0.00000 2.03535 A30 1.91672 0.00000 0.00000 0.00000 0.00000 1.91672 A31 1.92917 -0.00000 0.00000 -0.00000 -0.00000 1.92916 A32 1.91893 0.00000 0.00000 0.00000 0.00000 1.91893 A33 1.90342 0.00000 0.00000 0.00000 0.00000 1.90343 A34 1.89924 0.00000 0.00000 0.00000 0.00000 1.89924 A35 1.89592 0.00000 0.00000 0.00000 0.00000 1.89592 A36 1.98863 0.00001 0.00000 0.00001 0.00001 1.98864 A37 2.11412 0.00000 0.00000 0.00000 0.00000 2.11412 A38 2.18043 -0.00001 0.00000 -0.00001 -0.00001 2.18042 A39 2.07462 -0.00000 0.00000 -0.00000 -0.00000 2.07462 A40 2.04852 0.00000 0.00000 0.00000 0.00000 2.04852 A41 2.16001 -0.00000 0.00000 -0.00000 -0.00000 2.16001 A42 2.12733 -0.00000 0.00000 -0.00000 -0.00000 2.12733 A43 2.06259 0.00000 0.00000 0.00000 0.00000 2.06259 A44 2.09323 0.00000 0.00000 0.00000 0.00000 2.09323 A45 2.00319 0.00003 0.00000 0.00004 0.00004 2.00322 A46 2.07570 -0.00002 0.00000 -0.00002 -0.00002 2.07568 A47 2.20428 -0.00001 0.00000 -0.00001 -0.00001 2.20426 A48 2.04234 -0.00000 0.00000 -0.00000 -0.00000 2.04234 A49 2.11490 0.00000 0.00000 0.00000 0.00000 2.11490 A50 2.12594 0.00000 0.00000 0.00000 0.00000 2.12594 A51 2.06721 -0.00000 0.00000 -0.00000 -0.00000 2.06721 A52 2.12494 -0.00000 0.00000 -0.00000 -0.00000 2.12494 A53 2.09104 0.00000 0.00000 0.00000 0.00000 2.09104 A54 1.92545 -0.00000 0.00000 -0.00000 -0.00000 1.92545 A55 2.13948 0.00000 0.00000 0.00000 0.00000 2.13948 A56 2.21824 0.00000 0.00000 0.00000 0.00000 2.21824 A57 1.92145 -0.00002 0.00000 -0.00002 -0.00002 1.92142 A58 2.10986 0.00001 0.00000 0.00001 0.00001 2.10986 A59 2.25185 0.00001 0.00000 0.00002 0.00002 2.25186 A60 2.06681 -0.00000 0.00000 -0.00000 -0.00000 2.06681 A61 2.08225 -0.00000 0.00000 -0.00000 -0.00000 2.08225 A62 2.13413 0.00000 0.00000 0.00000 0.00000 2.13413 A63 2.11854 -0.00004 0.00000 -0.00004 -0.00004 2.11849 A64 2.08481 -0.00006 0.00000 -0.00007 -0.00007 2.08474 A65 2.07984 0.00009 0.00000 0.00011 0.00011 2.07995 A66 2.00136 0.00000 0.00000 0.00000 0.00000 2.00136 A67 2.12467 -0.00000 0.00000 -0.00000 -0.00000 2.12467 A68 2.15715 0.00000 0.00000 0.00000 0.00000 2.15715 A69 2.10631 0.00001 0.00000 0.00001 0.00001 2.10632 A70 2.09970 0.00001 0.00000 0.00002 0.00002 2.09972 A71 2.07711 -0.00002 0.00000 -0.00003 -0.00003 2.07708 A72 2.10536 0.00001 0.00000 0.00001 0.00001 2.10537 A73 2.07628 0.00001 0.00000 0.00001 0.00001 2.07629 A74 2.10155 -0.00002 0.00000 -0.00003 -0.00003 2.10152 A75 2.08715 -0.00009 0.00000 -0.00011 -0.00011 2.08704 A76 2.10296 0.00004 0.00000 0.00005 0.00005 2.10302 A77 2.09305 0.00005 0.00000 0.00006 0.00006 2.09311 A78 2.08785 -0.00009 0.00000 -0.00011 -0.00011 2.08773 A79 2.10325 0.00005 0.00000 0.00005 0.00005 2.10331 A80 2.09209 0.00005 0.00000 0.00006 0.00006 2.09215 A81 2.09984 0.00007 0.00000 0.00009 0.00009 2.09993 A82 2.09103 -0.00004 0.00000 -0.00005 -0.00005 2.09099 A83 2.09230 -0.00003 0.00000 -0.00004 -0.00004 2.09226 A84 3.14139 -0.00000 0.00000 -0.00000 -0.00000 3.14138 A85 3.14157 -0.00000 0.00000 -0.00000 -0.00000 3.14157 D1 0.00638 -0.00000 0.00000 -0.00000 -0.00000 0.00638 D2 -3.13725 0.00000 0.00000 0.00000 0.00000 -3.13725 D3 -0.00628 0.00000 0.00000 0.00000 0.00000 -0.00628 D4 3.12707 -0.00000 0.00000 -0.00000 -0.00000 3.12707 D5 -2.89404 -0.00001 0.00000 -0.00001 -0.00001 -2.89405 D6 -0.81507 -0.00001 0.00000 -0.00001 -0.00001 -0.81507 D7 1.30726 -0.00000 0.00000 -0.00000 -0.00000 1.30725 D8 3.02994 -0.00001 0.00000 -0.00001 -0.00001 3.02993 D9 0.01415 0.00000 0.00000 0.00000 0.00000 0.01415 D10 -1.02177 0.00001 0.00000 0.00001 0.00001 -1.02176 D11 1.05507 0.00001 0.00000 0.00001 0.00001 1.05508 D12 3.12499 0.00001 0.00000 0.00001 0.00001 3.12500 D13 1.96554 -0.00000 0.00000 -0.00000 -0.00000 1.96554 D14 -2.24081 -0.00000 0.00000 -0.00001 -0.00001 -2.24081 D15 -0.17088 -0.00001 0.00000 -0.00001 -0.00001 -0.17089 D16 -0.01998 -0.00000 0.00000 -0.00000 -0.00000 -0.01999 D17 3.12786 0.00000 0.00000 0.00000 0.00000 3.12787 D18 -3.02010 0.00001 0.00000 0.00001 0.00001 -3.02008 D19 0.12775 0.00002 0.00000 0.00002 0.00002 0.12777 D20 -0.00452 0.00000 0.00000 0.00000 0.00000 -0.00452 D21 3.13920 -0.00000 0.00000 -0.00000 -0.00000 3.13920 D22 -0.00053 -0.00000 0.00000 -0.00000 -0.00000 -0.00053 D23 -3.13550 0.00001 0.00000 0.00001 0.00001 -3.13549 D24 -0.00416 -0.00000 0.00000 -0.00000 -0.00000 -0.00416 D25 3.13213 -0.00000 0.00000 -0.00000 -0.00000 3.13213 D26 0.01609 0.00000 0.00000 0.00000 0.00000 0.01609 D27 -3.13211 -0.00001 0.00000 -0.00001 -0.00001 -3.13212 D28 -0.00731 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0.00001 -3.13382 D102 0.02064 0.00000 0.00000 0.00000 0.00000 0.02064 D103 0.00788 0.00000 0.00000 0.00000 0.00000 0.00788 D104 -3.12084 -0.00000 0.00000 -0.00000 -0.00000 -3.12084 D105 3.13548 -0.00001 0.00000 -0.00001 -0.00001 3.13547 D106 -0.00355 -0.00000 0.00000 -0.00000 -0.00000 -0.00356 D107 -0.00622 -0.00000 0.00000 -0.00000 -0.00000 -0.00623 D108 3.13793 0.00000 0.00000 0.00000 0.00000 3.13793 D109 -0.00428 0.00000 0.00000 0.00000 0.00000 -0.00428 D110 -3.13949 0.00000 0.00000 0.00000 0.00000 -3.13949 D111 3.12461 0.00000 0.00000 0.00000 0.00000 3.12461 D112 -0.01060 0.00000 0.00000 0.00000 0.00000 -0.01060 D113 0.00100 0.00000 0.00000 0.00000 0.00000 0.00100 D114 -3.13906 0.00000 0.00000 0.00000 0.00000 -3.13905 D115 3.14000 -0.00000 0.00000 -0.00000 -0.00000 3.13999 D116 -0.00006 -0.00000 0.00000 -0.00000 -0.00000 -0.00006 D117 -0.00106 -0.00000 0.00000 -0.00000 -0.00000 -0.00106 D118 -3.13956 -0.00000 0.00000 -0.00000 -0.00000 -3.13956 D119 3.13419 -0.00000 0.00000 -0.00000 -0.00000 3.13419 D120 -0.00431 -0.00000 0.00000 -0.00000 -0.00000 -0.00431 D121 0.00269 -0.00000 0.00000 -0.00000 -0.00000 0.00269 D122 3.14119 0.00000 0.00000 0.00000 0.00000 3.14119 D123 -3.14043 -0.00000 0.00000 -0.00000 -0.00000 -3.14043 D124 -0.00193 0.00000 0.00000 0.00000 0.00000 -0.00193 Item Value Threshold Converged? Maximum Force 0.041057 0.000002 NO RMS Force 0.002547 0.000001 NO Maximum Displacement 0.044445 0.000006 NO RMS Displacement 0.003140 0.000004 NO Predicted change in Energy=-1.969094D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.755488 -1.549664 2.613386 2 9 0 -3.555841 -0.925014 1.740307 3 9 0 -6.938153 -0.986817 -1.492323 4 8 0 -0.783510 0.307800 -1.221250 5 7 0 -2.203244 2.003428 0.787219 6 7 0 1.569068 -1.037889 0.239279 7 7 0 -1.992597 2.743993 -0.320403 8 7 0 -3.828437 3.466165 0.769972 9 7 0 8.686950 0.774681 -1.730815 10 6 0 -1.506452 -0.179532 -0.117049 11 6 0 -0.867156 -1.538559 0.288551 12 6 0 -1.387506 0.832569 1.047786 13 6 0 -2.976113 -0.397468 -0.489915 14 6 0 -0.779974 -2.487915 -0.909071 15 6 0 0.498259 -1.350235 0.898830 16 6 0 -3.934642 -0.764650 0.452552 17 6 0 -3.419909 -0.236984 -1.803154 18 6 0 2.668161 -0.931940 1.067895 19 6 0 -5.269924 -0.968830 0.152000 20 6 0 -4.751507 -0.432815 -2.158451 21 6 0 -3.306739 2.436775 1.415556 22 6 0 2.414119 -1.171671 2.390877 23 6 0 -5.651756 -0.795457 -1.169797 24 6 0 3.972901 -0.574034 0.480215 25 6 0 -2.991041 3.609898 -0.286049 26 6 0 5.156133 -0.655056 1.226424 27 6 0 4.033627 -0.143930 -0.851490 28 6 0 6.372989 -0.306464 0.662569 29 6 0 5.246225 0.205556 -1.426487 30 6 0 6.419441 0.126129 -0.668306 31 6 0 7.679801 0.486652 -1.259033 32 1 0 -1.519780 -1.972302 1.053555 33 1 0 -0.342935 1.142205 1.132472 34 1 0 -1.718457 0.404383 1.993873 35 1 0 -0.118962 -2.066884 -1.667280 36 1 0 -1.768764 -2.645663 -1.345716 37 1 0 -0.381105 -3.453403 -0.590853 38 1 0 -1.021745 1.244393 -1.337086 39 1 0 -2.693875 0.040135 -2.558393 40 1 0 -5.980477 -1.249573 0.919098 41 1 0 -5.093276 -0.309217 -3.178852 42 1 0 -3.676593 1.981106 2.323590 43 1 0 3.092952 -1.140330 3.230112 44 1 0 -3.111471 4.368846 -1.045566 45 1 0 5.132898 -1.004064 2.253033 46 1 0 3.117003 -0.085825 -1.426440 47 1 0 7.286825 -0.372172 1.242122 48 1 0 5.290700 0.540457 -2.456714 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.442973 0.000000 3 F 8.738751 4.679076 0.000000 4 O 4.530246 4.239867 6.295169 0.000000 5 N 4.971262 3.363580 6.046258 2.987432 0.000000 6 N 2.561291 5.341397 8.681813 3.078742 4.876493 7 N 5.881716 4.489084 6.304828 2.865040 1.348939 8 N 7.040532 4.505365 5.883652 4.817865 2.186584 9 N 9.337170 12.838364 15.725890 9.495643 11.244850 10 C 3.801172 2.864526 5.660959 1.406912 2.463439 11 C 2.835129 3.116578 6.350821 2.386533 3.818308 12 C 3.566309 2.875823 6.369615 2.405976 1.450598 13 C 4.988274 2.363955 4.129155 2.416560 2.827136 14 C 3.955460 4.143344 6.365269 2.813093 5.007520 15 C 1.745177 4.162285 7.819840 2.981066 4.307857 16 C 5.223291 1.351859 3.585105 3.725775 3.282072 17 C 6.217950 3.612199 3.610665 2.754270 3.634522 18 C 2.535437 6.260222 9.941780 4.323329 5.694361 19 C 6.534629 2.337246 2.342458 4.862459 4.317678 20 C 7.371891 4.107577 2.352034 4.143894 4.594115 21 C 5.816200 3.386612 5.776150 4.225159 1.341752 22 C 1.715647 6.010366 10.128100 5.045902 5.828637 23 C 7.478909 3.588642 1.339948 4.991958 4.853442 24 C 3.981711 7.641530 11.095603 5.127968 6.699427 25 C 7.004590 4.999055 6.177749 4.080643 2.086450 26 C 4.699964 8.731291 12.400540 6.495965 7.837147 27 C 4.972690 8.057762 11.022753 4.852380 6.796696 28 C 6.075158 10.006287 13.501590 7.425737 8.882731 29 C 6.290317 9.422480 12.242759 6.034093 7.976680 30 C 6.757081 10.315647 13.429184 7.226428 8.943909 31 C 8.190746 11.714456 14.693880 8.465285 10.205995 32 H 2.790796 2.390394 6.067243 3.303892 4.042831 33 H 3.262790 3.868542 7.410747 2.535812 2.078858 34 H 3.212865 2.282010 6.429170 3.349698 2.061062 35 H 4.399578 4.972691 6.906412 2.505931 5.190013 36 H 4.821572 3.959522 5.431008 3.115953 5.133442 37 H 3.896565 4.680386 7.063397 3.834838 5.915766 38 H 5.154759 4.538537 6.325052 0.973334 2.546516 39 H 6.416608 4.489245 4.495001 2.347145 3.910033 40 H 6.952259 2.580424 2.607898 5.832236 4.986672 41 H 8.324469 5.190476 2.589806 4.773573 5.424973 42 H 5.673946 2.966536 5.831597 4.871937 2.128777 43 H 2.451865 6.817062 11.088193 6.077719 6.625755 44 H 7.960532 5.998626 6.597440 4.684268 3.127169 45 H 4.425975 8.704213 12.638761 6.985379 8.063039 46 H 4.903037 7.433665 10.095657 3.925690 6.129461 47 H 6.776814 10.868175 14.498447 8.465274 9.793458 48 H 7.116366 9.900701 12.361531 6.202944 8.295938 6 7 8 9 10 6 N 0.000000 7 N 5.225068 0.000000 8 N 7.049908 2.254054 0.000000 9 N 7.604665 10.950808 13.043502 0.000000 10 C 3.212876 2.970638 4.412429 10.364373 0.000000 11 C 2.487627 4.469642 5.835085 10.035431 1.555688 12 C 3.590770 2.427266 3.601549 10.450772 1.547688 13 C 4.647637 3.296182 4.152281 11.787315 1.531805 14 C 2.989864 5.402763 6.896621 10.047012 2.546311 15 C 1.295840 4.945058 6.475694 8.859174 2.534052 16 C 5.514614 4.084063 4.244035 12.901210 2.561818 17 C 5.450035 3.622429 4.527823 12.149269 2.550994 18 C 1.380519 6.096108 7.850980 6.853551 4.404271 19 C 6.839897 4.974845 4.704142 14.190812 3.854749 20 C 6.787113 4.591526 4.962839 13.499372 3.842116 21 C 6.101673 2.198842 1.322343 12.510428 3.526326 22 C 2.315466 6.488653 7.943952 7.754034 4.758667 23 C 7.361017 5.161261 5.024801 14.435323 4.321016 24 C 2.460005 6.872952 8.790225 5.378656 5.525909 25 C 6.532418 1.322067 1.355386 12.103771 4.073370 26 C 3.740060 8.065392 9.895217 4.822456 6.813302 27 C 2.839540 6.703546 8.801931 4.823948 5.588663 28 C 4.877685 8.958491 10.877195 3.500226 7.918934 29 C 4.224028 7.750331 9.889666 3.500730 6.889236 30 C 5.069987 8.816839 10.873983 2.586724 7.950919 31 C 6.473810 9.976568 12.059598 1.148864 9.280904 32 H 3.328236 4.935054 5.915002 10.930506 2.141148 33 H 3.034199 2.719918 4.204869 9.480101 2.159181 34 H 3.995820 3.302242 3.914647 11.058161 2.200431 35 H 2.746497 5.335647 7.093310 9.253249 2.808994 36 H 4.029674 5.490880 6.787697 11.007679 2.767712 37 H 3.213566 6.409195 7.849610 10.070046 3.494157 38 H 3.795530 2.055481 4.153732 9.728022 1.936748 39 H 5.211697 3.579279 4.909473 11.434493 2.723672 40 H 7.583047 5.778245 5.185721 15.041711 4.715452 41 H 7.523391 5.206441 5.607722 13.898427 4.717707 42 H 6.401222 3.226226 2.154573 13.067167 3.915939 43 H 3.358243 7.318261 8.670509 7.718217 5.768981 44 H 7.265746 2.101877 2.150594 12.352746 4.911820 45 H 4.093560 8.452408 10.123634 5.627278 7.097754 46 H 2.465187 5.944679 8.104320 5.644239 4.806207 47 H 5.843082 9.912600 11.768807 3.480514 8.899785 48 H 4.859022 7.903532 10.105936 3.480849 7.224520 11 12 13 14 15 11 C 0.000000 12 C 2.543512 0.000000 13 C 2.521070 2.530057 0.000000 14 C 1.530744 3.901794 3.060830 0.000000 15 C 1.507403 2.888413 3.861040 2.489318 0.000000 16 C 3.167854 3.064851 1.393501 3.843902 4.493627 17 C 3.547658 3.660938 1.395459 3.582643 4.887953 18 C 3.670672 4.422933 5.879648 4.268382 2.216310 19 C 4.441576 4.372715 2.449505 4.857277 5.828821 20 C 4.722147 4.816395 2.436655 4.643001 6.143994 21 C 4.798436 2.528278 3.431191 6.003416 5.393187 22 C 3.914224 4.502580 6.160597 4.777488 2.434874 23 C 5.056814 5.074640 2.789211 5.163976 6.512271 24 C 4.938947 5.570874 7.018626 5.308755 3.584811 25 C 5.598899 3.473327 4.012577 6.516157 6.179164 26 C 6.159561 6.712984 8.315383 6.569405 4.720846 27 C 5.221337 5.826618 7.023636 5.354282 4.125242 28 C 7.353751 7.853093 9.420308 7.641575 5.971410 29 C 6.584583 7.107852 8.297448 6.620996 5.510968 30 C 7.535335 8.024491 9.411823 7.663079 6.300474 31 C 8.918911 9.362539 10.720154 8.974314 7.720432 32 H 1.095117 2.807994 2.642595 2.159878 2.117401 33 H 2.858935 1.092783 3.454903 4.187681 2.640919 34 H 2.721739 1.089933 2.897217 4.203954 3.031771 35 H 2.159676 4.169846 3.512328 1.090452 2.734862 36 H 2.170116 4.239376 2.691554 1.092359 3.443183 37 H 2.162458 4.697610 4.010361 1.092029 2.723188 38 H 3.226673 2.447651 2.689416 3.764541 3.747242 39 H 3.732863 3.916514 2.133015 3.574117 4.906652 40 H 5.160151 5.044528 3.426019 5.649861 6.479550 41 H 5.603058 5.735929 3.423529 5.338839 6.998319 42 H 4.941898 2.861246 3.750213 6.229979 5.527853 43 H 4.949124 5.359980 7.157094 5.826524 3.494477 44 H 6.458658 4.456393 4.800503 7.243596 7.036954 45 H 6.336050 6.880517 8.581829 6.867516 4.840825 46 H 4.574402 5.220713 6.172540 4.606966 3.723363 47 H 8.291994 8.759748 10.408097 8.612621 6.867247 48 H 7.055351 7.547535 8.549163 6.958399 6.148324 16 17 18 19 20 16 C 0.000000 17 C 2.373097 0.000000 18 C 6.633524 6.766867 0.000000 19 C 1.383835 2.789404 7.990833 0.000000 20 C 2.755851 1.392027 8.106165 2.427807 0.000000 21 C 3.401582 4.185915 6.867936 4.129021 4.805771 22 C 6.650529 7.245649 1.368317 8.006137 8.519888 23 C 2.362508 2.386246 8.616664 1.386723 1.385421 24 C 7.909888 7.744742 1.475063 9.257073 9.115799 25 C 4.535701 4.157407 7.381601 5.133219 4.790476 26 C 9.124312 9.105033 2.508346 10.485967 10.472254 27 C 8.098094 7.514621 2.483847 9.393801 8.886517 28 C 10.319946 10.098786 3.779055 11.672910 11.477305 29 C 9.421274 8.685598 3.763277 10.698607 10.044796 30 C 10.452600 9.911234 4.266850 11.769158 11.283751 31 C 11.806378 11.136574 5.704694 13.107433 12.497671 32 H 2.766078 3.844816 4.315253 3.985390 4.809476 33 H 4.122953 4.470775 3.656905 5.449129 5.722444 34 H 2.941732 4.209953 4.678207 4.229790 5.209807 35 H 4.555097 3.776672 4.066612 5.572065 4.936791 36 H 3.385706 2.955887 5.333729 4.160894 3.801840 37 H 4.576649 4.587958 4.290366 5.534030 5.539109 38 H 3.965353 2.857077 4.912816 5.016249 4.171186 39 H 3.354544 1.083654 6.545710 3.873017 2.148834 40 H 2.153662 3.872015 8.655748 1.082656 3.413029 41 H 3.838873 2.167469 8.869191 3.400128 1.083191 42 H 3.332649 4.692102 7.093554 3.994574 5.202994 43 H 7.565914 8.280529 2.213381 8.913017 9.543203 44 H 5.410615 4.677899 8.122143 5.880805 5.194630 45 H 9.247666 9.496925 2.735815 10.612930 10.839234 46 H 7.329195 6.549503 2.671905 8.579726 7.910100 47 H 11.256055 11.132212 4.655722 12.618094 12.509557 48 H 9.760843 8.769622 4.633415 10.982263 10.093668 21 22 23 24 25 21 C 0.000000 22 C 6.833766 0.000000 23 C 4.757151 8.824867 0.000000 24 C 7.933032 2.537243 9.767578 0.000000 25 C 2.090776 7.697083 5.221836 8.160204 0.000000 26 C 9.011958 3.023488 11.071226 1.401225 9.319541 27 C 8.104351 3.767227 9.712489 1.400755 7.984792 28 C 10.089078 4.405483 12.173379 2.421832 10.194255 29 C 9.284866 4.948722 10.946867 2.421699 8.985694 30 C 10.211765 5.204372 12.116708 2.791932 10.041909 31 C 11.474340 6.618103 13.393363 4.229792 11.161014 32 H 4.771187 4.231430 4.837508 5.696790 5.926222 33 H 3.246565 3.812998 6.102340 4.690134 3.887695 34 H 2.643427 4.440692 5.188378 5.969927 4.134349 35 H 6.320503 4.866883 5.698756 4.856303 6.510184 36 H 5.985079 5.799249 4.304861 6.371215 6.461339 37 H 6.875989 4.680843 5.931240 5.328726 7.536239 38 H 3.770943 5.616069 5.062211 5.617450 3.252448 39 H 4.681000 7.214939 3.372754 7.352295 4.242059 40 H 4.580885 8.522995 2.162813 9.985926 5.831258 41 H 5.642763 9.387582 2.141175 9.780310 5.305390 42 H 1.081180 6.858666 4.879992 8.272940 3.151692 43 H 7.552771 1.079867 9.795308 2.942267 8.481924 44 H 3.134989 8.546263 5.756606 8.772023 1.080450 45 H 9.152498 2.727426 11.316715 2.161806 9.681631 46 H 7.463573 4.030511 8.801168 2.146216 7.229596 47 H 10.961016 5.069724 13.168272 3.406368 11.127745 48 H 9.618028 5.891115 11.098565 3.406499 9.095080 26 27 28 29 30 26 C 0.000000 27 C 2.416402 0.000000 28 C 1.385708 2.791309 0.000000 29 C 2.790468 1.386779 2.428152 0.000000 30 C 2.407530 2.408028 1.400187 1.399137 0.000000 31 C 3.721545 3.722675 2.455473 2.455473 1.437860 32 H 6.806822 6.149184 8.076118 7.528114 8.390438 33 H 5.786080 4.974389 6.886443 6.218062 7.071418 34 H 6.997955 6.440746 8.230989 7.761778 8.566797 35 H 6.180082 4.648361 7.118476 5.831569 6.968355 36 H 7.650661 6.338033 8.705929 7.572717 8.671126 37 H 6.464847 5.523622 7.555930 6.764105 7.685472 38 H 6.953104 5.264981 7.815745 6.354102 7.554405 39 H 8.742468 6.943103 9.628227 8.022080 9.307651 40 H 11.156701 10.229355 12.392070 11.561056 12.576581 41 H 11.161382 9.420419 12.092633 10.499574 11.791312 42 H 9.282789 8.604905 10.439639 9.840342 10.692160 43 H 2.916671 4.305480 4.248087 5.303952 5.278931 44 H 9.937545 8.453120 10.711267 9.345007 10.439409 45 H 1.084561 3.403864 2.134021 3.874906 3.386259 46 H 3.394078 1.083579 3.874802 2.149067 3.394966 47 H 2.149446 3.875384 1.084110 3.408708 2.156477 48 H 3.874644 2.150666 3.408600 1.084207 2.155025 31 32 33 34 35 31 C 0.000000 32 H 9.799327 0.000000 33 H 8.397222 3.330367 0.000000 34 H 9.945623 2.563650 1.782822 0.000000 35 H 8.216320 3.061729 4.264625 4.697829 0.000000 36 H 9.954611 2.504379 4.745771 4.523071 1.777705 37 H 8.997149 2.488840 4.908250 4.832374 1.774781 38 H 8.734825 4.038605 2.563189 3.505184 3.447985 39 H 10.464266 4.298205 4.512644 4.669823 3.444385 40 H 13.941375 4.520867 6.127643 4.696331 6.458693 41 H 12.941044 5.783511 6.577224 6.217372 5.487991 42 H 12.001511 4.679131 3.638102 2.535560 6.705968 43 H 6.621078 5.167870 4.627676 5.202316 5.929532 44 H 11.470333 6.866582 4.777013 5.186101 7.124624 45 H 4.587325 6.828935 5.987227 6.999426 6.639313 46 H 4.601617 5.586495 4.475183 5.943107 3.801850 47 H 2.673534 8.952779 7.779370 9.069910 8.135253 48 H 2.673040 8.063410 6.706877 8.303886 6.056886 36 37 38 39 40 36 H 0.000000 37 H 1.774221 0.000000 38 H 3.961142 4.799643 0.000000 39 H 3.088676 4.628707 2.395381 0.000000 40 H 4.981665 6.204015 5.991599 4.955607 0.000000 41 H 4.457774 6.228018 4.731086 2.502827 4.297045 42 H 6.205691 6.992003 4.581649 5.344797 4.209247 43 H 6.844013 5.658548 6.593704 8.269683 9.363752 44 H 7.148167 8.297545 3.770165 4.604430 6.607400 45 H 7.954796 6.670171 7.471555 9.246542 11.195837 46 H 5.516339 4.927022 4.348183 5.921443 9.466784 47 H 9.688620 8.464687 8.848611 10.687763 13.300206 48 H 7.824429 7.183434 6.449500 8.000881 11.901250 41 42 43 44 45 41 H 0.000000 42 H 6.126127 0.000000 43 H 10.429761 7.509453 0.000000 44 H 5.510239 4.167959 9.334201 0.000000 45 H 11.600122 9.301793 2.265973 10.378755 0.000000 46 H 8.398186 8.030434 4.774519 7.667010 4.294825 47 H 13.145945 11.265168 4.704332 11.654841 2.461834 48 H 10.443676 10.263484 6.324170 9.340469 4.959049 46 47 48 46 H 0.000000 47 H 4.958894 0.000000 48 H 2.485689 4.301023 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2893708 0.0617615 0.0598730 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3108.1640389816 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : TetraHydroFuran, Eps= 7.425700 Eps(inf)= 1.974025 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-44069.chk" B after Tr= -0.000429 -0.000140 0.000226 Rot= 1.000000 0.000005 0.000012 0.000010 Ang= 0.00 deg. ExpMin= 1.17D-01 ExpMax= 2.19D+04 ExpMxC= 3.30D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 1009 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 1009 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= 41336832. Iteration 1 A*A^-1 deviation from unit magnitude is 3.11D-15 for 753. Iteration 1 A*A^-1 deviation from orthogonality is 2.39D-15 for 3340 2939. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 1879. Iteration 1 A^-1*A deviation from orthogonality is 2.52D-15 for 1472 492. Error on total polarization charges = 0.00945 SCF Done: E(RM062X) = -1794.87981405 A.U. after 10 cycles NFock= 10 Conv=0.79D-08 -V/T= 2.0070 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000020628 -0.000008023 -0.000005310 2 9 0.000000137 -0.000004269 -0.000000888 3 9 -0.000002057 0.000001626 0.000000005 4 8 0.000000941 0.000003841 -0.000000039 5 7 0.000032840 0.000032058 0.000038393 6 7 -0.000002544 0.000000436 0.000004740 7 7 -0.000008372 -0.000005308 -0.000000685 8 7 -0.000002958 -0.000001992 0.000002273 9 7 0.020418849 0.005842249 -0.009566748 10 6 0.000006704 -0.000003006 -0.000004540 11 6 0.000004226 0.000004149 -0.000001882 12 6 -0.000005412 -0.000018829 -0.000012943 13 6 -0.000005481 0.000020714 0.000011616 14 6 0.000008955 0.000003698 -0.000002975 15 6 -0.000014152 -0.000023577 0.000023295 16 6 -0.000000810 0.000006717 0.000001583 17 6 0.000001945 -0.000011544 -0.000001726 18 6 -0.000002164 -0.000024164 0.000020901 19 6 -0.000000002 -0.000002584 -0.000000500 20 6 -0.000001536 0.000004720 0.000001242 21 6 -0.000017697 -0.000022657 -0.000016764 22 6 0.000002229 0.000023117 -0.000014299 23 6 0.000001859 -0.000001529 0.000000044 24 6 0.000055720 0.000015709 -0.000030448 25 6 -0.000001499 -0.000000630 0.000004248 26 6 -0.000093605 -0.000022516 -0.000001462 27 6 -0.000059408 -0.000020693 0.000066958 28 6 0.000006945 0.000079712 -0.000238997 29 6 0.000211250 -0.000010550 0.000139400 30 6 -0.000510711 -0.000144934 0.000233984 31 6 -0.019981282 -0.005710689 0.009360363 32 1 -0.000015989 -0.000001469 -0.000015414 33 1 -0.000000951 0.000001145 0.000000325 34 1 0.000006147 -0.000005102 0.000001178 35 1 -0.000004411 0.000004339 -0.000004262 36 1 -0.000001545 -0.000003893 0.000000079 37 1 0.000004984 0.000002300 -0.000004339 38 1 -0.000007356 -0.000002082 -0.000003391 39 1 0.000000148 0.000001561 0.000000810 40 1 -0.000000191 0.000000493 0.000000185 41 1 -0.000000352 0.000001251 0.000000321 42 1 0.000008716 0.000006394 0.000011061 43 1 0.000000850 -0.000005360 -0.000005185 44 1 -0.000000411 0.000001169 0.000005852 45 1 -0.000010551 -0.000005308 0.000004127 46 1 -0.000007950 -0.000000171 0.000005295 47 1 0.000006197 -0.000003359 0.000000306 48 1 0.000000382 0.000006844 -0.000005789 ------------------------------------------------------------------- Cartesian Forces: Max 0.020418849 RMS 0.002716413 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.023292832 RMS 0.001445038 Search for a local minimum. Step number 128 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 63 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= -1 0 0 0 -1 0 0 -1 0 -1 -1 0 0 -1 0 -1 0 0 -1 -1 ITU= 0 -1 0 0 -1 -1 0 0 -1 0 -1 -1 0 0 -1 0 0 -1 -1 -1 Use linear search instead of GDIIS. Skip linear search -- no minimum in search direction. Steepest descent instead of Quadratic search. Steepest descent step scaled to max of 0.05000. Iteration 1 RMS(Cart)= 0.00313626 RMS(Int)= 0.00000013 Iteration 2 RMS(Cart)= 0.00000034 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29791 -0.00001 0.00000 -0.00003 -0.00003 3.29788 R2 3.24210 0.00002 0.00000 0.00005 0.00005 3.24215 R3 2.55464 -0.00000 0.00000 -0.00000 -0.00000 2.55464 R4 2.53213 0.00000 0.00000 0.00000 0.00000 2.53214 R5 2.65868 0.00000 0.00000 0.00000 0.00000 2.65868 R6 1.83934 -0.00000 0.00000 -0.00000 -0.00000 1.83933 R7 2.54912 -0.00000 0.00000 -0.00000 -0.00000 2.54912 R8 2.74123 0.00000 0.00000 0.00001 0.00001 2.74124 R9 2.53554 -0.00000 0.00000 -0.00000 -0.00000 2.53554 R10 2.44878 0.00001 0.00000 0.00003 0.00003 2.44881 R11 2.60880 0.00001 0.00000 0.00002 0.00002 2.60883 R12 2.49834 0.00000 0.00000 0.00000 0.00000 2.49835 R13 2.49887 0.00000 0.00000 0.00000 0.00000 2.49887 R14 2.56131 -0.00000 0.00000 -0.00000 -0.00000 2.56131 R15 2.17104 0.02329 0.00000 0.05000 0.05000 2.22104 R16 2.93982 0.00000 0.00000 0.00000 0.00000 2.93983 R17 2.92471 -0.00000 0.00000 -0.00000 -0.00000 2.92471 R18 2.89469 0.00000 0.00000 0.00000 0.00000 2.89469 R19 2.89269 -0.00000 0.00000 -0.00000 -0.00000 2.89269 R20 2.84858 0.00000 0.00000 0.00000 0.00000 2.84858 R21 2.06947 0.00000 0.00000 0.00000 0.00000 2.06947 R22 2.06506 -0.00000 0.00000 -0.00000 -0.00000 2.06506 R23 2.05967 -0.00000 0.00000 -0.00000 -0.00000 2.05967 R24 2.63333 0.00000 0.00000 0.00000 0.00000 2.63334 R25 2.63704 -0.00000 0.00000 -0.00000 -0.00000 2.63704 R26 2.06066 -0.00000 0.00000 -0.00000 -0.00000 2.06066 R27 2.06426 0.00000 0.00000 0.00000 0.00000 2.06426 R28 2.06364 0.00000 0.00000 0.00000 0.00000 2.06364 R29 2.61507 0.00000 0.00000 0.00000 0.00000 2.61507 R30 2.63055 0.00000 0.00000 0.00000 0.00000 2.63055 R31 2.04781 0.00000 0.00000 0.00000 0.00000 2.04781 R32 2.58574 -0.00001 0.00000 -0.00002 -0.00002 2.58573 R33 2.78747 0.00004 0.00000 0.00010 0.00010 2.78756 R34 2.62053 -0.00000 0.00000 -0.00000 -0.00000 2.62053 R35 2.04592 0.00000 0.00000 0.00000 0.00000 2.04592 R36 2.61807 -0.00000 0.00000 -0.00000 -0.00000 2.61807 R37 2.04693 0.00000 0.00000 0.00000 0.00000 2.04693 R38 2.04313 -0.00000 0.00000 -0.00000 -0.00000 2.04313 R39 2.04065 -0.00000 0.00000 -0.00001 -0.00001 2.04065 R40 2.64793 -0.00007 0.00000 -0.00015 -0.00015 2.64778 R41 2.64704 -0.00007 0.00000 -0.00015 -0.00015 2.64690 R42 2.04175 0.00000 0.00000 0.00000 0.00000 2.04175 R43 2.61861 0.00009 0.00000 0.00019 0.00019 2.61880 R44 2.04952 0.00001 0.00000 0.00002 0.00002 2.04954 R45 2.62063 0.00009 0.00000 0.00019 0.00019 2.62082 R46 2.04767 0.00000 0.00000 0.00001 0.00001 2.04767 R47 2.64597 -0.00017 0.00000 -0.00037 -0.00037 2.64560 R48 2.04867 0.00001 0.00000 0.00001 0.00001 2.04868 R49 2.64399 -0.00018 0.00000 -0.00038 -0.00038 2.64361 R50 2.04885 0.00001 0.00000 0.00001 0.00001 2.04887 R51 2.71716 0.00050 0.00000 0.00107 0.00107 2.71824 A1 1.56070 -0.00000 0.00000 -0.00001 -0.00001 1.56069 A2 1.87648 -0.00000 0.00000 -0.00000 -0.00000 1.87647 A3 2.09764 0.00000 0.00000 0.00000 0.00000 2.09764 A4 1.91308 -0.00000 0.00000 -0.00000 -0.00000 1.91308 A5 2.26407 -0.00000 0.00000 -0.00000 -0.00000 2.26407 A6 1.95076 0.00001 0.00000 0.00003 0.00003 1.95079 A7 1.79292 0.00000 0.00000 0.00000 0.00000 1.79293 A8 1.79177 -0.00000 0.00000 -0.00000 -0.00000 1.79177 A9 1.87136 0.00000 0.00000 0.00000 0.00000 1.87136 A10 1.90148 0.00000 0.00000 0.00000 0.00000 1.90148 A11 1.92969 -0.00000 0.00000 -0.00000 -0.00000 1.92969 A12 1.92140 -0.00000 0.00000 -0.00000 -0.00000 1.92140 A13 1.91075 -0.00000 0.00000 -0.00000 -0.00000 1.91075 A14 1.92834 0.00000 0.00000 0.00000 0.00000 1.92835 A15 1.94037 -0.00000 0.00000 -0.00000 -0.00000 1.94036 A16 1.94835 0.00000 0.00000 0.00000 0.00000 1.94835 A17 1.85796 -0.00000 0.00000 -0.00000 -0.00000 1.85796 A18 1.92052 0.00000 0.00000 0.00000 0.00000 1.92053 A19 1.91223 -0.00000 0.00000 -0.00000 -0.00000 1.91223 A20 1.88228 -0.00000 0.00000 -0.00000 -0.00000 1.88228 A21 1.92775 0.00000 0.00000 0.00000 0.00000 1.92776 A22 1.89943 0.00000 0.00000 0.00000 0.00000 1.89943 A23 1.87786 -0.00000 0.00000 -0.00000 -0.00000 1.87786 A24 1.89345 -0.00000 0.00000 -0.00000 -0.00000 1.89344 A25 1.95310 0.00000 0.00000 0.00000 0.00000 1.95310 A26 1.91165 -0.00000 0.00000 -0.00000 -0.00000 1.91165 A27 2.13271 0.00000 0.00000 0.00000 0.00000 2.13272 A28 2.11512 -0.00000 0.00000 -0.00000 -0.00000 2.11512 A29 2.03535 -0.00000 0.00000 -0.00000 -0.00000 2.03535 A30 1.91672 -0.00000 0.00000 -0.00000 -0.00000 1.91672 A31 1.92916 0.00000 0.00000 0.00000 0.00000 1.92917 A32 1.91893 -0.00000 0.00000 -0.00000 -0.00000 1.91893 A33 1.90343 -0.00000 0.00000 -0.00000 -0.00000 1.90343 A34 1.89924 0.00000 0.00000 0.00000 0.00000 1.89924 A35 1.89592 -0.00000 0.00000 -0.00000 -0.00000 1.89592 A36 1.98864 -0.00000 0.00000 -0.00001 -0.00001 1.98863 A37 2.11412 0.00000 0.00000 0.00000 0.00000 2.11412 A38 2.18042 0.00000 0.00000 0.00001 0.00001 2.18043 A39 2.07462 0.00000 0.00000 0.00000 0.00000 2.07462 A40 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-0.00000 -0.00431 D121 0.00269 -0.00000 0.00000 -0.00000 -0.00000 0.00269 D122 3.14119 0.00000 0.00000 0.00000 0.00000 3.14119 D123 -3.14043 -0.00000 0.00000 -0.00000 -0.00000 -3.14044 D124 -0.00193 -0.00000 0.00000 -0.00000 -0.00000 -0.00193 Item Value Threshold Converged? Maximum Force 0.023293 0.000002 NO RMS Force 0.001445 0.000001 NO Maximum Displacement 0.044367 0.000006 NO RMS Displacement 0.003136 0.000004 NO Predicted change in Energy=-7.327369D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.754682 -1.549884 2.613668 2 9 0 -3.556537 -0.924929 1.740348 3 9 0 -6.938676 -0.986626 -1.492468 4 8 0 -0.783971 0.307631 -1.221103 5 7 0 -2.203695 2.003380 0.787285 6 7 0 1.568471 -1.038147 0.239631 7 7 0 -1.992979 2.743908 -0.320349 8 7 0 -3.828822 3.466194 0.769944 9 7 0 8.710428 0.781028 -1.741015 10 6 0 -1.506994 -0.179638 -0.116925 11 6 0 -0.867802 -1.538698 0.288732 12 6 0 -1.388035 0.832473 1.047899 13 6 0 -2.976650 -0.397491 -0.489859 14 6 0 -0.780595 -2.488068 -0.908876 15 6 0 0.497583 -1.350447 0.899107 16 6 0 -3.935255 -0.764581 0.452566 17 6 0 -3.420365 -0.237025 -1.803128 18 6 0 2.667535 -0.932241 1.068310 19 6 0 -5.270534 -0.968687 0.151947 20 6 0 -4.751956 -0.432786 -2.158492 21 6 0 -3.307193 2.436793 1.415571 22 6 0 2.413367 -1.171961 2.391261 23 6 0 -5.652282 -0.795337 -1.169877 24 6 0 3.972378 -0.574367 0.480712 25 6 0 -2.991382 3.609861 -0.286051 26 6 0 5.155516 -0.655438 1.226914 27 6 0 4.033306 -0.144234 -0.850892 28 6 0 6.372478 -0.306835 0.663050 29 6 0 5.246099 0.205229 -1.425734 30 6 0 6.419114 0.125754 -0.667615 31 6 0 7.680034 0.486389 -1.258459 32 1 0 -1.520504 -1.972396 1.053695 33 1 0 -0.343449 1.142046 1.132620 34 1 0 -1.719047 0.404321 1.993980 35 1 0 -0.119512 -2.067079 -1.667047 36 1 0 -1.769365 -2.645770 -1.345585 37 1 0 -0.381796 -3.453575 -0.590624 38 1 0 -1.022152 1.244232 -1.336970 39 1 0 -2.694270 0.040019 -2.558336 40 1 0 -5.981148 -1.249358 0.919016 41 1 0 -5.093660 -0.309204 -3.178918 42 1 0 -3.677093 1.981169 2.323607 43 1 0 3.092139 -1.140648 3.230544 44 1 0 -3.111750 4.368796 -1.045591 45 1 0 5.132220 -1.004478 2.253519 46 1 0 3.116753 -0.086050 -1.425953 47 1 0 7.286277 -0.372601 1.242667 48 1 0 5.290689 0.540172 -2.455949 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.442957 0.000000 3 F 8.738728 4.679077 0.000000 4 O 4.530263 4.239873 6.295168 0.000000 5 N 4.971252 3.363556 6.046276 2.987441 0.000000 6 N 2.561285 5.341412 8.681841 3.078773 4.876479 7 N 5.881729 4.489048 6.304813 2.865048 1.348938 8 N 7.040515 4.505307 5.883647 4.817873 2.186587 9 N 9.364311 12.865016 15.750582 9.520400 11.269628 10 C 3.801169 2.864533 5.660965 1.406913 2.463444 11 C 2.835120 3.116601 6.350824 2.386538 3.818309 12 C 3.566300 2.875822 6.369631 2.405977 1.450601 13 C 4.988259 2.363956 4.129159 2.416559 2.827143 14 C 3.955450 4.143387 6.365287 2.813083 5.007523 15 C 1.745163 4.162289 7.819843 2.981090 4.307849 16 C 5.223272 1.351858 3.585108 3.725776 3.282065 17 C 6.217934 3.612198 3.610668 2.754266 3.634549 18 C 2.535473 6.260253 9.941822 4.323377 5.694359 19 C 6.534607 2.337246 2.342460 4.862459 4.317678 20 C 7.371871 4.107577 2.352036 4.143890 4.594143 21 C 5.816172 3.386567 5.776171 4.225166 1.341752 22 C 1.715672 6.010364 10.128100 5.045923 5.828618 23 C 7.478886 3.588642 1.339950 4.991956 4.853458 24 C 3.981797 7.641606 11.095697 5.128055 6.699451 25 C 7.004594 4.999002 6.177723 4.080651 2.086452 26 C 4.700049 8.731329 12.400572 6.495982 7.837127 27 C 4.972767 8.057899 11.022960 4.852566 6.796768 28 C 6.075337 10.006396 13.501674 7.425790 8.882751 29 C 6.290470 9.422724 12.243108 6.034409 7.976855 30 C 6.757246 10.315805 13.429382 7.226607 8.943995 31 C 8.191476 11.715170 14.694598 8.465975 10.206587 32 H 2.790789 2.390421 6.067229 3.303894 4.042836 33 H 3.262803 3.868547 7.410759 2.535808 2.078862 34 H 3.212828 2.282018 6.429197 3.349698 2.061064 35 H 4.399571 4.972725 6.906436 2.505917 5.190010 36 H 4.821562 3.959578 5.431032 3.115939 5.133456 37 H 3.896550 4.680434 7.063415 3.834830 5.915767 38 H 5.154781 4.538531 6.325043 0.973333 2.546529 39 H 6.416595 4.489245 4.495003 2.347137 3.910068 40 H 6.952235 2.580422 2.607899 5.832236 4.986664 41 H 8.324448 5.190476 2.589807 4.773568 5.425008 42 H 5.673897 2.966502 5.831651 4.871947 2.128775 43 H 2.451880 6.817046 11.088183 6.077738 6.625729 44 H 7.960543 5.998568 6.597393 4.684274 3.127170 45 H 4.426061 8.704262 12.638800 6.985409 8.063045 46 H 4.903135 7.433840 10.095895 3.925887 6.129543 47 H 6.776974 10.868274 14.498526 8.465328 9.793478 48 H 7.116510 9.900952 12.361908 6.203258 8.296103 6 7 8 9 10 6 N 0.000000 7 N 5.225078 0.000000 8 N 7.049900 2.254053 0.000000 9 N 7.631508 10.974247 13.067051 0.000000 10 C 3.212888 2.970637 4.412427 10.390200 0.000000 11 C 2.487647 4.469644 5.835079 10.061983 1.555689 12 C 3.590745 2.427270 3.601553 10.476624 1.547687 13 C 4.647658 3.296169 4.152272 11.812794 1.531806 14 C 2.989892 5.402760 6.896620 10.072684 2.546310 15 C 1.295855 4.945070 6.475685 8.886183 2.534056 16 C 5.514633 4.084034 4.243998 12.927259 2.561822 17 C 5.450059 3.622434 4.527844 12.173596 2.550993 18 C 1.380531 6.096133 7.850981 6.880709 4.404303 19 C 6.839920 4.974816 4.704107 14.216614 3.854754 20 C 6.787139 4.591526 4.962858 13.523440 3.842117 21 C 6.101651 2.198839 1.322345 12.535103 3.526326 22 C 2.315441 6.488662 7.943933 7.780929 4.758669 23 C 7.361043 5.161245 5.024794 14.460241 4.321020 24 C 2.460077 6.872999 8.790250 5.405764 5.525983 25 C 6.532426 1.322067 1.355386 12.126483 4.073367 26 C 3.740064 8.065392 9.895200 4.848653 6.813319 27 C 2.839672 6.703652 8.802009 4.850144 5.588818 28 C 4.877764 8.958514 10.877210 3.525477 7.919003 29 C 4.224259 7.750549 9.889847 3.525979 6.889511 30 C 5.070157 8.816951 10.874065 2.613751 7.951082 31 C 6.474542 9.977155 12.060158 1.175323 9.281604 32 H 3.328256 4.935053 5.914990 10.957360 2.141148 33 H 3.034157 2.719931 4.204880 9.505830 2.159178 34 H 3.995777 3.302245 3.914649 11.084496 2.200431 35 H 2.746526 5.335641 7.093308 9.278201 2.808988 36 H 4.029703 5.490878 6.787704 11.032922 2.767715 37 H 3.213589 6.409192 7.849607 10.095732 3.494155 38 H 3.795557 2.055492 4.153745 9.751970 1.936747 39 H 5.211720 3.579304 4.909515 11.457934 2.723668 40 H 7.583069 5.778208 5.185669 15.067868 4.715457 41 H 7.523419 5.206451 5.607758 13.921531 4.717708 42 H 6.401186 3.226223 2.154574 13.092448 3.915944 43 H 3.358218 7.318267 8.670481 7.744315 5.768978 44 H 7.265762 2.101878 2.150593 12.374150 4.911815 45 H 4.093554 8.452434 10.123644 5.652248 7.097783 46 H 2.465327 5.944777 8.104407 5.669241 4.806386 47 H 5.843144 9.912630 11.768824 3.501632 8.899850 48 H 4.859233 7.903736 10.106110 3.501965 7.224794 11 12 13 14 15 11 C 0.000000 12 C 2.543508 0.000000 13 C 2.521071 2.530061 0.000000 14 C 1.530744 3.901788 3.060841 0.000000 15 C 1.507406 2.888397 3.861043 2.489322 0.000000 16 C 3.167865 3.064855 1.393501 3.843932 4.493628 17 C 3.547649 3.660949 1.395459 3.582634 4.887955 18 C 3.670714 4.422927 5.879683 4.268426 2.216352 19 C 4.441585 4.372723 2.449507 4.857306 5.828822 20 C 4.722140 4.816409 2.436656 4.642999 6.143995 21 C 4.798429 2.528278 3.431193 6.003417 5.393167 22 C 3.914230 4.502559 6.160596 4.777493 2.434874 23 C 5.056815 5.074653 2.789214 5.163991 6.512272 24 C 4.939042 5.570900 7.018710 5.308857 3.584906 25 C 5.598896 3.473331 4.012558 6.516152 6.179170 26 C 6.159601 6.712971 8.315405 6.569440 4.720893 27 C 5.221507 5.826690 7.023815 5.354490 4.125383 28 C 7.353860 7.853133 9.420383 7.641674 5.971536 29 C 6.584866 7.108025 8.297754 6.621331 5.511208 30 C 7.535525 8.024588 9.412001 7.663294 6.300659 31 C 8.919657 9.363170 10.720863 8.975068 7.721183 32 H 1.095117 2.808002 2.642583 2.159877 2.117403 33 H 2.858930 1.092782 3.454904 4.187665 2.640907 34 H 2.721730 1.089932 2.897227 4.203949 3.031734 35 H 2.159675 4.169831 3.512340 1.090452 2.734869 36 H 2.170119 4.239382 2.691572 1.092360 3.443190 37 H 2.162457 4.697604 4.010370 1.092029 2.723187 38 H 3.226676 2.447656 2.689408 3.764530 3.747266 39 H 3.732845 3.916525 2.133014 3.574087 4.906652 40 H 5.160164 5.044534 3.426021 5.649899 6.479551 41 H 5.603047 5.735945 3.423531 5.338827 6.998319 42 H 4.941893 2.861245 3.750232 6.229988 5.527820 43 H 4.949124 5.359954 7.157086 5.826526 3.494472 44 H 6.458654 4.456397 4.800477 7.243588 7.036966 45 H 6.336090 6.880526 8.581861 6.867544 4.840866 46 H 4.574605 5.220799 6.172748 4.607209 3.723527 47 H 8.292091 8.759785 10.408167 8.612709 6.867356 48 H 7.055635 7.547698 8.549480 6.958747 6.148553 16 17 18 19 20 16 C 0.000000 17 C 2.373096 0.000000 18 C 6.633558 6.766906 0.000000 19 C 1.383836 2.789403 7.990869 0.000000 20 C 2.755851 1.392027 8.106205 2.427806 0.000000 21 C 3.401564 4.185945 6.867923 4.129013 4.805804 22 C 6.650526 7.245650 1.368308 8.006134 8.519888 23 C 2.362509 2.386246 8.616704 1.386723 1.385421 24 C 7.909971 7.744829 1.475114 9.257159 9.115890 25 C 4.535659 4.157413 7.381622 5.133174 4.790475 26 C 9.124343 9.105051 2.508350 10.486000 10.472275 27 C 8.098260 7.514824 2.483873 9.393980 8.886727 28 C 10.320039 10.098846 3.779149 11.673003 11.477369 29 C 9.421560 8.685943 3.763387 10.698912 10.045153 30 C 10.452773 9.911425 4.266981 11.769339 11.283948 31 C 11.807095 11.137274 5.705393 13.108154 12.498373 32 H 2.766079 3.844791 4.315300 3.985386 4.809452 33 H 4.122957 4.470779 3.656888 5.449136 5.722452 34 H 2.941746 4.209969 4.678180 4.229810 5.209829 35 H 4.555124 3.776672 4.066653 5.572094 4.936798 36 H 3.385749 2.955875 5.333774 4.160937 3.801837 37 H 4.576680 4.587947 4.290408 5.534062 5.539104 38 H 3.965343 2.857071 4.912861 5.016237 4.171178 39 H 3.354543 1.083654 6.545748 3.873017 2.148835 40 H 2.153663 3.872014 8.655783 1.082656 3.413028 41 H 3.838873 2.167469 8.869232 3.400127 1.083191 42 H 3.332655 4.692147 7.093522 3.994598 5.203050 43 H 7.565900 8.280525 2.213363 8.913003 9.543197 44 H 5.410564 4.677894 8.122175 5.880746 5.194614 45 H 9.247707 9.496951 2.735801 10.612972 10.839263 46 H 7.329397 6.549730 2.671925 8.579941 7.910336 47 H 11.256140 11.132270 4.655789 12.618181 12.509619 48 H 9.761142 8.769987 4.633502 10.982586 10.094050 21 22 23 24 25 21 C 0.000000 22 C 6.833732 0.000000 23 C 4.757168 8.824866 0.000000 24 C 7.933044 2.537288 9.767669 0.000000 25 C 2.090775 7.697087 5.221810 8.160248 0.000000 26 C 9.011932 3.023554 11.071254 1.401144 9.319538 27 C 8.104411 3.767225 9.712688 1.400677 7.984894 28 C 10.089093 4.405646 12.173459 2.421838 10.194272 29 C 9.285025 4.948785 10.947205 2.421708 8.985905 30 C 10.211836 5.204497 12.116900 2.792013 10.042013 31 C 11.474915 6.618789 13.394078 4.230441 11.161577 32 H 4.771181 4.231445 4.837492 5.696890 5.926213 33 H 3.246569 3.812983 6.102348 4.690141 3.887710 34 H 2.643427 4.440647 5.188401 5.969935 4.134352 35 H 6.320499 4.866886 5.698777 4.856400 6.510180 36 H 5.985093 5.799257 4.304884 6.371317 6.461336 37 H 6.875987 4.680848 5.931255 5.328830 7.536234 38 H 3.770954 5.616092 5.062200 5.617526 3.252460 39 H 4.681040 7.214941 3.372754 7.352379 4.242090 40 H 4.580864 8.522992 2.162813 9.986011 5.831200 41 H 5.642809 9.387583 2.141175 9.780401 5.305405 42 H 1.081180 6.858609 4.880040 8.272934 3.151691 43 H 7.552725 1.079864 9.795297 2.942290 8.481923 44 H 3.134988 8.546278 5.756563 8.772077 1.080450 45 H 9.152497 2.727487 11.316752 2.161729 9.681656 46 H 7.463650 4.030519 8.801399 2.146141 7.229692 47 H 10.961030 5.069861 13.168348 3.406349 11.127770 48 H 9.618181 5.891165 11.098927 3.406482 9.095282 26 27 28 29 30 26 C 0.000000 27 C 2.416187 0.000000 28 C 1.385808 2.791090 0.000000 29 C 2.790249 1.386878 2.427747 0.000000 30 C 2.407526 2.408020 1.399992 1.398937 0.000000 31 C 3.722102 3.723227 2.455830 2.455825 1.438428 32 H 6.806881 6.149345 8.076253 7.528382 8.390630 33 H 5.786057 4.974417 6.886467 6.218187 7.071489 34 H 6.997935 6.440791 8.231032 7.761916 8.566875 35 H 6.180101 4.648585 7.118549 5.831928 6.968572 36 H 7.650695 6.338249 8.706023 7.573067 8.671342 37 H 6.464892 5.523822 7.556050 6.764425 7.685694 38 H 6.953116 5.265147 7.815781 6.354398 7.554566 39 H 8.742478 6.943313 9.628269 8.022440 9.307843 40 H 11.156739 10.229525 12.392173 11.561347 12.576757 41 H 11.161399 9.420639 12.092686 10.499948 11.791514 42 H 9.282748 8.604944 10.439650 9.840472 10.692211 43 H 2.916759 4.305433 4.248281 5.303946 5.279031 44 H 9.937550 8.453235 10.711282 9.345236 10.439523 45 H 1.084569 3.403674 2.134136 3.874694 3.386228 46 H 3.393886 1.083583 3.874588 2.149176 3.394927 47 H 2.149509 3.875172 1.084117 3.408310 2.156271 48 H 3.874434 2.150728 3.408203 1.084214 2.154815 31 32 33 34 35 31 C 0.000000 32 H 9.800081 0.000000 33 H 8.397823 3.330381 0.000000 34 H 9.946247 2.563658 1.782820 0.000000 35 H 8.217059 3.061728 4.264595 4.697813 0.000000 36 H 9.955358 2.504377 4.745765 4.523083 1.777705 37 H 8.997912 2.488841 4.908235 4.832368 1.774782 38 H 8.735476 4.038605 2.563192 3.505188 3.447969 39 H 10.464947 4.298175 4.512647 4.669835 3.444363 40 H 13.942099 4.520870 6.127650 4.696351 6.458728 41 H 12.941731 5.783482 6.577233 6.217395 5.487990 42 H 12.002080 4.679128 3.638099 2.535557 6.705969 43 H 6.621720 5.167877 4.627660 5.202262 5.929533 44 H 11.470877 6.866570 4.777030 5.186104 7.124618 45 H 4.587813 6.828996 5.987231 6.999424 6.639325 46 H 4.602095 5.586690 4.475211 5.943178 3.802106 47 H 2.673675 8.952902 7.779395 9.069947 8.135318 48 H 2.673172 8.063681 6.706981 8.304018 6.057259 36 37 38 39 40 36 H 0.000000 37 H 1.774222 0.000000 38 H 3.961126 4.799633 0.000000 39 H 3.088636 4.628674 2.395380 0.000000 40 H 4.981717 6.204058 5.991587 4.955606 0.000000 41 H 4.457756 6.228001 4.731080 2.502828 4.297044 42 H 6.205721 6.992008 4.581661 5.344846 4.209258 43 H 6.844016 5.658548 6.593726 8.269682 9.363734 44 H 7.148156 8.297537 3.770175 4.604454 6.607327 45 H 7.954826 6.670202 7.471586 9.246560 11.195884 46 H 5.516590 4.927255 4.348344 5.921670 9.466994 47 H 9.688704 8.464792 8.848653 10.687806 13.300302 48 H 7.824800 7.183769 6.449788 8.001263 11.901559 41 42 43 44 45 41 H 0.000000 42 H 6.126194 0.000000 43 H 10.429756 7.509380 0.000000 44 H 5.510239 4.167958 9.334214 0.000000 45 H 11.600146 9.301775 2.266065 10.378789 0.000000 46 H 8.398426 8.030501 4.774489 7.667110 4.294663 47 H 13.145998 11.265174 4.704502 11.654868 2.461920 48 H 10.444081 10.263613 6.324158 9.340688 4.958845 46 47 48 46 H 0.000000 47 H 4.958687 0.000000 48 H 2.485768 4.300615 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2892256 0.0617146 0.0598255 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3107.2899732426 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : TetraHydroFuran, Eps= 7.425700 Eps(inf)= 1.974025 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-44069.chk" B after Tr= 0.000427 0.000148 -0.000218 Rot= 1.000000 -0.000006 -0.000012 -0.000010 Ang= -0.00 deg. ExpMin= 1.17D-01 ExpMax= 2.19D+04 ExpMxC= 3.30D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 1009 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 1009 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= 41359107. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 1117. Iteration 1 A*A^-1 deviation from orthogonality is 3.15D-15 for 2307 2045. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 1106. Iteration 1 A^-1*A deviation from orthogonality is 2.90D-15 for 3371 2810. Error on total polarization charges = 0.00946 SCF Done: E(RM062X) = -1794.87932437 A.U. after 10 cycles NFock= 10 Conv=0.84D-08 -V/T= 2.0070 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000037864 0.000005106 0.000003143 2 9 0.000002412 -0.000004464 -0.000000422 3 9 0.000002648 0.000002179 0.000001253 4 8 0.000004391 -0.000001908 0.000004930 5 7 0.000034557 0.000028453 0.000038871 6 7 0.000002301 0.000010970 -0.000011515 7 7 -0.000006151 -0.000005635 -0.000003491 8 7 -0.000000717 -0.000005864 0.000004544 9 7 -0.035994062 -0.010288843 0.016857965 10 6 0.000005000 0.000003871 -0.000006597 11 6 0.000000479 0.000003164 -0.000004219 12 6 -0.000008366 -0.000014750 -0.000013927 13 6 -0.000006351 0.000017138 0.000013162 14 6 0.000013602 0.000000104 -0.000003484 15 6 0.000018046 -0.000013062 -0.000011160 16 6 -0.000002851 0.000006824 0.000000956 17 6 0.000002257 -0.000011451 -0.000003225 18 6 0.000017337 -0.000013491 -0.000044787 19 6 0.000001201 -0.000002304 0.000000082 20 6 0.000000057 0.000005179 0.000000849 21 6 -0.000021205 -0.000019829 -0.000014630 22 6 -0.000014424 0.000009238 0.000029099 23 6 -0.000002198 -0.000002000 -0.000000528 24 6 -0.000101013 -0.000024037 0.000044711 25 6 -0.000000098 -0.000001304 0.000003492 26 6 0.000168569 0.000018367 -0.000007644 27 6 0.000102115 0.000055146 -0.000115455 28 6 -0.000012683 -0.000134743 0.000419113 29 6 -0.000374069 0.000030877 -0.000245584 30 6 0.000900083 0.000255814 -0.000415811 31 6 0.035220282 0.010074383 -0.016497154 32 1 -0.000014469 -0.000001222 -0.000014725 33 1 -0.000000351 0.000003537 0.000000174 34 1 0.000004471 -0.000004823 0.000001977 35 1 -0.000004855 0.000004664 -0.000004917 36 1 -0.000000072 -0.000001984 0.000002758 37 1 0.000004444 0.000002137 -0.000005089 38 1 -0.000008188 0.000000869 -0.000003732 39 1 -0.000000548 0.000001578 0.000000286 40 1 -0.000000005 0.000000471 0.000000241 41 1 -0.000000019 0.000001395 0.000000510 42 1 0.000008087 0.000006253 0.000011030 43 1 0.000002503 -0.000006982 0.000002834 44 1 -0.000000278 0.000001025 0.000005822 45 1 0.000019345 0.000004406 -0.000012418 46 1 0.000012989 0.000006757 -0.000010667 47 1 -0.000009234 -0.000003051 -0.000007570 48 1 -0.000002834 0.000001840 0.000010947 ------------------------------------------------------------------- Cartesian Forces: Max 0.035994062 RMS 0.004788055 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.041056947 RMS 0.002547080 Search for a local minimum. Step number 129 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 63 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 -1 0 0 0 -1 0 0 -1 0 -1 -1 0 0 -1 0 -1 0 0 -1 ITU= -1 0 -1 0 0 -1 -1 0 0 -1 0 -1 -1 0 0 -1 0 0 -1 -1 Use linear search instead of GDIIS. Skip linear search -- no minimum in search direction. Steepest descent instead of Quadratic search. Steepest descent step scaled to max of 0.05000. Iteration 1 RMS(Cart)= 0.00313958 RMS(Int)= 0.00000016 Iteration 2 RMS(Cart)= 0.00000085 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29788 0.00002 0.00000 0.00002 0.00002 3.29790 R2 3.24215 -0.00004 0.00000 -0.00005 -0.00005 3.24210 R3 2.55464 0.00000 0.00000 0.00000 0.00000 2.55464 R4 2.53214 -0.00000 0.00000 -0.00000 -0.00000 2.53213 R5 2.65868 -0.00000 0.00000 -0.00000 -0.00000 2.65868 R6 1.83933 0.00000 0.00000 0.00000 0.00000 1.83934 R7 2.54912 0.00000 0.00000 0.00000 0.00000 2.54913 R8 2.74124 -0.00000 0.00000 -0.00001 -0.00001 2.74123 R9 2.53554 0.00000 0.00000 0.00000 0.00000 2.53555 R10 2.44881 -0.00002 0.00000 -0.00003 -0.00003 2.44878 R11 2.60883 -0.00002 0.00000 -0.00002 -0.00002 2.60880 R12 2.49835 -0.00000 0.00000 -0.00000 -0.00000 2.49834 R13 2.49887 -0.00000 0.00000 -0.00000 -0.00000 2.49887 R14 2.56131 0.00000 0.00000 0.00000 0.00000 2.56131 R15 2.22104 -0.04106 0.00000 -0.05000 -0.05000 2.17104 R16 2.93983 0.00000 0.00000 0.00000 0.00000 2.93983 R17 2.92471 0.00000 0.00000 0.00000 0.00000 2.92471 R18 2.89469 -0.00000 0.00000 -0.00000 -0.00000 2.89469 R19 2.89269 0.00000 0.00000 0.00000 0.00000 2.89269 R20 2.84858 -0.00000 0.00000 -0.00001 -0.00001 2.84858 R21 2.06947 -0.00000 0.00000 -0.00000 -0.00000 2.06947 R22 2.06506 0.00000 0.00000 0.00000 0.00000 2.06506 R23 2.05967 0.00000 0.00000 0.00000 0.00000 2.05967 R24 2.63334 -0.00000 0.00000 -0.00000 -0.00000 2.63333 R25 2.63704 0.00000 0.00000 0.00000 0.00000 2.63704 R26 2.06066 0.00000 0.00000 0.00000 0.00000 2.06066 R27 2.06426 -0.00000 0.00000 -0.00000 -0.00000 2.06426 R28 2.06364 -0.00000 0.00000 -0.00000 -0.00000 2.06364 R29 2.61507 -0.00000 0.00000 -0.00000 -0.00000 2.61507 R30 2.63055 -0.00000 0.00000 -0.00000 -0.00000 2.63055 R31 2.04781 -0.00000 0.00000 -0.00000 -0.00000 2.04781 R32 2.58573 0.00001 0.00000 0.00002 0.00002 2.58574 R33 2.78756 -0.00008 0.00000 -0.00010 -0.00010 2.78747 R34 2.62053 0.00000 0.00000 0.00000 0.00000 2.62053 R35 2.04592 -0.00000 0.00000 -0.00000 -0.00000 2.04592 R36 2.61807 0.00000 0.00000 0.00000 0.00000 2.61807 R37 2.04693 -0.00000 0.00000 -0.00000 -0.00000 2.04693 R38 2.04313 0.00000 0.00000 0.00000 0.00000 2.04313 R39 2.04065 0.00000 0.00000 0.00001 0.00001 2.04065 R40 2.64778 0.00013 0.00000 0.00015 0.00015 2.64793 R41 2.64690 0.00012 0.00000 0.00015 0.00015 2.64704 R42 2.04175 -0.00000 0.00000 -0.00000 -0.00000 2.04175 R43 2.61880 -0.00016 0.00000 -0.00019 -0.00019 2.61861 R44 2.04954 -0.00001 0.00000 -0.00002 -0.00002 2.04952 R45 2.62082 -0.00015 0.00000 -0.00019 -0.00019 2.62063 R46 2.04767 -0.00001 0.00000 -0.00001 -0.00001 2.04767 R47 2.64560 0.00030 0.00000 0.00037 0.00037 2.64597 R48 2.04868 -0.00001 0.00000 -0.00001 -0.00001 2.04867 R49 2.64361 0.00031 0.00000 0.00038 0.00038 2.64399 R50 2.04887 -0.00001 0.00000 -0.00001 -0.00001 2.04885 R51 2.71824 -0.00088 0.00000 -0.00107 -0.00107 2.71716 A1 1.56069 0.00000 0.00000 0.00001 0.00001 1.56070 A2 1.87647 -0.00000 0.00000 -0.00000 -0.00000 1.87647 A3 2.09764 -0.00000 0.00000 -0.00000 -0.00000 2.09764 A4 1.91308 0.00000 0.00000 0.00000 0.00000 1.91308 A5 2.26407 0.00000 0.00000 0.00000 0.00000 2.26407 A6 1.95079 -0.00002 0.00000 -0.00003 -0.00003 1.95076 A7 1.79293 -0.00000 0.00000 -0.00000 -0.00000 1.79292 A8 1.79177 0.00000 0.00000 0.00000 0.00000 1.79177 A9 1.87136 -0.00000 0.00000 -0.00000 -0.00000 1.87136 A10 1.90148 -0.00000 0.00000 -0.00000 -0.00000 1.90148 A11 1.92969 0.00000 0.00000 0.00000 0.00000 1.92969 A12 1.92140 0.00000 0.00000 0.00000 0.00000 1.92140 A13 1.91075 -0.00000 0.00000 -0.00000 -0.00000 1.91075 A14 1.92835 0.00000 0.00000 0.00000 0.00000 1.92835 A15 1.94036 0.00000 0.00000 0.00000 0.00000 1.94037 A16 1.94835 -0.00000 0.00000 -0.00000 -0.00000 1.94835 A17 1.85796 0.00000 0.00000 0.00000 0.00000 1.85796 A18 1.92053 -0.00000 0.00000 -0.00000 -0.00000 1.92053 A19 1.91223 -0.00000 0.00000 -0.00000 -0.00000 1.91223 A20 1.88228 0.00000 0.00000 0.00000 0.00000 1.88228 A21 1.92776 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2.04852 0.00000 0.00000 0.00000 0.00000 2.04852 A41 2.16001 -0.00000 0.00000 -0.00000 -0.00000 2.16001 A42 2.12733 -0.00000 0.00000 -0.00000 -0.00000 2.12733 A43 2.06259 0.00000 0.00000 0.00000 0.00000 2.06259 A44 2.09323 0.00000 0.00000 0.00000 0.00000 2.09323 A45 2.00319 0.00003 0.00000 0.00004 0.00004 2.00322 A46 2.07570 -0.00002 0.00000 -0.00002 -0.00002 2.07568 A47 2.20428 -0.00001 0.00000 -0.00001 -0.00001 2.20426 A48 2.04234 -0.00000 0.00000 -0.00000 -0.00000 2.04234 A49 2.11490 0.00000 0.00000 0.00000 0.00000 2.11490 A50 2.12594 0.00000 0.00000 0.00000 0.00000 2.12594 A51 2.06721 -0.00000 0.00000 -0.00000 -0.00000 2.06721 A52 2.12494 -0.00000 0.00000 -0.00000 -0.00000 2.12494 A53 2.09104 0.00000 0.00000 0.00000 0.00000 2.09104 A54 1.92545 -0.00000 0.00000 -0.00000 -0.00000 1.92545 A55 2.13948 0.00000 0.00000 0.00000 0.00000 2.13948 A56 2.21824 0.00000 0.00000 0.00000 0.00000 2.21824 A57 1.92145 -0.00002 0.00000 -0.00002 -0.00002 1.92142 A58 2.10986 0.00001 0.00000 0.00001 0.00001 2.10987 A59 2.25185 0.00001 0.00000 0.00002 0.00002 2.25186 A60 2.06681 -0.00000 0.00000 -0.00000 -0.00000 2.06681 A61 2.08225 -0.00000 0.00000 -0.00000 -0.00000 2.08225 A62 2.13413 0.00000 0.00000 0.00000 0.00000 2.13413 A63 2.11854 -0.00004 0.00000 -0.00004 -0.00004 2.11849 A64 2.08481 -0.00006 0.00000 -0.00007 -0.00007 2.08474 A65 2.07984 0.00009 0.00000 0.00011 0.00011 2.07995 A66 2.00136 0.00000 0.00000 0.00000 0.00000 2.00136 A67 2.12467 -0.00000 0.00000 -0.00000 -0.00000 2.12467 A68 2.15715 0.00000 0.00000 0.00000 0.00000 2.15715 A69 2.10630 0.00001 0.00000 0.00001 0.00001 2.10632 A70 2.09970 0.00001 0.00000 0.00002 0.00002 2.09972 A71 2.07711 -0.00002 0.00000 -0.00003 -0.00003 2.07708 A72 2.10536 0.00001 0.00000 0.00001 0.00001 2.10537 A73 2.07628 0.00001 0.00000 0.00001 0.00001 2.07629 A74 2.10155 -0.00002 0.00000 -0.00003 -0.00003 2.10152 A75 2.08715 -0.00009 0.00000 -0.00011 -0.00011 2.08704 A76 2.10296 0.00004 0.00000 0.00005 0.00005 2.10302 A77 2.09305 0.00005 0.00000 0.00006 0.00006 2.09311 A78 2.08785 -0.00009 0.00000 -0.00011 -0.00011 2.08773 A79 2.10325 0.00005 0.00000 0.00005 0.00005 2.10331 A80 2.09209 0.00005 0.00000 0.00006 0.00006 2.09215 A81 2.09984 0.00007 0.00000 0.00009 0.00009 2.09993 A82 2.09103 -0.00004 0.00000 -0.00005 -0.00005 2.09099 A83 2.09230 -0.00003 0.00000 -0.00004 -0.00004 2.09226 A84 3.14139 -0.00000 0.00000 -0.00000 -0.00000 3.14138 A85 3.14157 -0.00000 0.00000 -0.00000 -0.00000 3.14157 D1 0.00638 -0.00000 0.00000 -0.00000 -0.00000 0.00638 D2 -3.13724 0.00000 0.00000 0.00000 0.00000 -3.13724 D3 -0.00628 0.00000 0.00000 0.00000 0.00000 -0.00627 D4 3.12706 -0.00000 0.00000 -0.00000 -0.00000 3.12706 D5 -2.89406 -0.00001 0.00000 -0.00001 -0.00001 -2.89407 D6 -0.81509 -0.00001 0.00000 -0.00001 -0.00001 -0.81509 D7 1.30724 -0.00000 0.00000 -0.00000 -0.00000 1.30724 D8 3.02991 -0.00001 0.00000 -0.00001 -0.00001 3.02990 D9 0.01416 0.00000 0.00000 0.00000 0.00000 0.01416 D10 -1.02174 0.00001 0.00000 0.00001 0.00001 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3.13970 -0.00000 0.00000 -0.00000 -0.00000 3.13970 D30 -0.92584 0.00001 0.00000 0.00001 0.00001 -0.92583 D31 1.22602 0.00001 0.00000 0.00001 0.00001 1.22603 D32 -3.00737 0.00001 0.00000 0.00001 0.00001 -3.00736 D33 -2.99194 0.00001 0.00000 0.00001 0.00001 -2.99193 D34 -0.84008 0.00001 0.00000 0.00001 0.00001 -0.84007 D35 1.20971 0.00001 0.00000 0.00001 0.00001 1.20973 D36 1.16818 0.00001 0.00000 0.00001 0.00001 1.16819 D37 -2.96315 0.00001 0.00000 0.00001 0.00001 -2.96313 D38 -0.91335 0.00001 0.00000 0.00001 0.00001 -0.91334 D39 1.29063 0.00000 0.00000 0.00000 0.00000 1.29063 D40 -0.78984 0.00000 0.00000 0.00001 0.00001 -0.78984 D41 -2.90087 0.00000 0.00000 0.00001 0.00001 -2.90087 D42 -2.94507 0.00000 0.00000 0.00000 0.00000 -2.94507 D43 1.25764 0.00000 0.00000 0.00000 0.00000 1.25765 D44 -0.85339 0.00000 0.00000 0.00000 0.00000 -0.85338 D45 -0.83251 0.00000 0.00000 0.00000 0.00000 -0.83251 D46 -2.91298 0.00000 0.00000 0.00000 0.00000 -2.91298 D47 1.25917 0.00000 0.00000 0.00000 0.00000 1.25917 D48 -3.04201 0.00001 0.00000 0.00001 0.00001 -3.04201 D49 0.10087 0.00001 0.00000 0.00001 0.00001 0.10088 D50 1.18325 0.00001 0.00000 0.00001 0.00001 1.18326 D51 -1.95705 0.00001 0.00000 0.00001 0.00001 -1.95704 D52 -0.93563 0.00001 0.00000 0.00001 0.00001 -0.93562 D53 2.20726 0.00001 0.00000 0.00001 0.00001 2.20727 D54 1.10761 -0.00000 0.00000 -0.00001 -0.00001 1.10760 D55 -0.99330 -0.00000 0.00000 -0.00001 -0.00001 -0.99330 D56 -3.08630 -0.00000 0.00000 -0.00000 -0.00000 -3.08630 D57 -1.06011 -0.00000 0.00000 -0.00000 -0.00000 -1.06011 D58 3.12218 -0.00000 0.00000 -0.00000 -0.00000 3.12217 D59 1.02917 -0.00000 0.00000 -0.00000 -0.00000 1.02917 D60 -3.12679 -0.00000 0.00000 -0.00000 -0.00000 -3.12679 D61 1.05549 -0.00000 0.00000 -0.00000 -0.00000 1.05549 D62 -1.03751 -0.00000 0.00000 -0.00000 -0.00000 -1.03751 D63 1.85874 0.00000 0.00000 0.00000 0.00000 1.85874 D64 -1.28511 0.00001 0.00000 0.00001 0.00001 -1.28510 D65 -2.26136 0.00000 0.00000 0.00000 0.00000 -2.26136 D66 0.87797 0.00001 0.00000 0.00001 0.00001 0.87798 D67 -0.17634 0.00000 0.00000 0.00000 0.00000 -0.17634 D68 2.96299 0.00001 0.00000 0.00001 0.00001 2.96300 D69 0.00786 0.00000 0.00000 0.00000 0.00000 0.00786 D70 3.14069 0.00000 0.00000 0.00000 0.00000 3.14069 D71 -3.13497 -0.00000 0.00000 -0.00000 -0.00000 -3.13497 D72 -0.00214 -0.00000 0.00000 -0.00000 -0.00000 -0.00214 D73 3.14023 -0.00000 0.00000 -0.00000 -0.00000 3.14023 D74 0.00768 -0.00000 0.00000 -0.00000 -0.00000 0.00768 D75 -0.00014 0.00000 0.00000 0.00000 0.00000 -0.00013 D76 -3.13268 0.00000 0.00000 0.00000 0.00000 -3.13268 D77 3.13579 0.00000 0.00000 0.00000 0.00000 3.13580 D78 -0.00397 0.00000 0.00000 0.00000 0.00000 -0.00397 D79 0.00285 0.00000 0.00000 0.00000 0.00000 0.00285 D80 -3.13692 0.00000 0.00000 0.00000 0.00000 -3.13692 D81 0.00153 -0.00000 0.00000 -0.00000 -0.00000 0.00153 D82 -3.13980 0.00000 0.00000 0.00000 0.00000 -3.13980 D83 3.13393 -0.00000 0.00000 -0.00000 -0.00000 3.13392 D84 -0.00741 -0.00000 0.00000 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0.00000 0.02065 D103 0.00788 0.00000 0.00000 0.00000 0.00000 0.00788 D104 -3.12084 -0.00000 0.00000 -0.00000 -0.00000 -3.12084 D105 3.13546 -0.00001 0.00000 -0.00001 -0.00001 3.13545 D106 -0.00356 -0.00000 0.00000 -0.00000 -0.00000 -0.00357 D107 -0.00623 -0.00000 0.00000 -0.00000 -0.00000 -0.00623 D108 3.13793 0.00000 0.00000 0.00000 0.00000 3.13794 D109 -0.00427 0.00000 0.00000 0.00000 0.00000 -0.00427 D110 -3.13949 0.00000 0.00000 0.00000 0.00000 -3.13949 D111 3.12462 0.00000 0.00000 0.00000 0.00000 3.12462 D112 -0.01060 0.00000 0.00000 0.00000 0.00000 -0.01060 D113 0.00101 0.00000 0.00000 0.00000 0.00000 0.00101 D114 -3.13905 0.00000 0.00000 0.00000 0.00000 -3.13904 D115 3.13999 -0.00000 0.00000 -0.00000 -0.00000 3.13999 D116 -0.00006 -0.00000 0.00000 -0.00000 -0.00000 -0.00006 D117 -0.00106 -0.00000 0.00000 -0.00000 -0.00000 -0.00106 D118 -3.13957 -0.00000 0.00000 -0.00000 -0.00000 -3.13957 D119 3.13419 -0.00000 0.00000 -0.00000 -0.00000 3.13419 D120 -0.00431 -0.00000 0.00000 -0.00000 -0.00000 -0.00432 D121 0.00269 -0.00000 0.00000 -0.00000 -0.00000 0.00269 D122 3.14119 0.00000 0.00000 0.00000 0.00000 3.14119 D123 -3.14044 -0.00000 0.00000 -0.00000 -0.00000 -3.14044 D124 -0.00193 0.00000 0.00000 0.00000 0.00000 -0.00193 Item Value Threshold Converged? Maximum Force 0.041057 0.000002 NO RMS Force 0.002547 0.000001 NO Maximum Displacement 0.044444 0.000006 NO RMS Displacement 0.003140 0.000004 NO Predicted change in Energy=-1.968928D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.755463 -1.549743 2.613360 2 9 0 -3.555809 -0.924907 1.740344 3 9 0 -6.938191 -0.986761 -1.492213 4 8 0 -0.783516 0.307739 -1.221316 5 7 0 -2.203158 2.003431 0.787174 6 7 0 1.569056 -1.037941 0.239264 7 7 0 -1.992559 2.743954 -0.320486 8 7 0 -3.828352 3.466168 0.769940 9 7 0 8.686910 0.774877 -1.730714 10 6 0 -1.506441 -0.179558 -0.117087 11 6 0 -0.867171 -1.538596 0.288518 12 6 0 -1.387434 0.832559 1.047729 13 6 0 -2.976116 -0.397466 -0.489911 14 6 0 -0.780001 -2.487955 -0.909103 15 6 0 0.498243 -1.350297 0.898805 16 6 0 -3.934635 -0.764585 0.452590 17 6 0 -3.419935 -0.237031 -1.803149 18 6 0 2.668144 -0.932004 1.067886 19 6 0 -5.269928 -0.968743 0.152075 20 6 0 -4.751545 -0.432845 -2.158410 21 6 0 -3.306630 2.436800 1.415538 22 6 0 2.414095 -1.171750 2.390864 23 6 0 -5.651782 -0.795421 -1.169722 24 6 0 3.972881 -0.574061 0.480223 25 6 0 -2.990999 3.609862 -0.286121 26 6 0 5.156114 -0.655113 1.226428 27 6 0 4.033602 -0.143875 -0.851455 28 6 0 6.372965 -0.306470 0.662595 29 6 0 5.246194 0.205670 -1.426429 30 6 0 6.419412 0.126211 -0.668252 31 6 0 7.679765 0.486796 -1.258953 32 1 0 -1.519809 -1.972326 1.053518 33 1 0 -0.342853 1.142174 1.132369 34 1 0 -1.718356 0.404396 1.993836 35 1 0 -0.118986 -2.066932 -1.667314 36 1 0 -1.768793 -2.645694 -1.345745 37 1 0 -0.381141 -3.453446 -0.590884 38 1 0 -1.021745 1.244331 -1.337168 39 1 0 -2.693907 0.040032 -2.558415 40 1 0 -5.980473 -1.249433 0.919200 41 1 0 -5.093330 -0.309288 -3.178811 42 1 0 -3.676439 1.981172 2.323611 43 1 0 3.092924 -1.140415 3.230103 44 1 0 -3.111459 4.368783 -1.045661 45 1 0 5.132883 -1.004182 2.253016 46 1 0 3.116976 -0.085742 -1.426401 47 1 0 7.286802 -0.372204 1.242143 48 1 0 5.290664 0.540642 -2.456633 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.442932 0.000000 3 F 8.738706 4.679076 0.000000 4 O 4.530280 4.239865 6.295168 0.000000 5 N 4.971261 3.363534 6.046271 2.987438 0.000000 6 N 2.561291 5.341372 8.681813 3.078757 4.876448 7 N 5.881744 4.489021 6.304797 2.865035 1.348939 8 N 7.040520 4.505276 5.883623 4.817863 2.186585 9 N 9.337168 12.838290 15.725903 9.495613 11.244673 10 C 3.801179 2.864525 5.660959 1.406912 2.463441 11 C 2.835129 3.116598 6.350811 2.386535 3.818308 12 C 3.566311 2.875806 6.369626 2.405975 1.450598 13 C 4.988258 2.363954 4.129154 2.416559 2.827139 14 C 3.955456 4.143404 6.365289 2.813075 5.007522 15 C 1.745176 4.162269 7.819826 2.981091 4.307843 16 C 5.223257 1.351858 3.585104 3.725773 3.282052 17 C 6.217935 3.612198 3.610665 2.754270 3.634554 18 C 2.535437 6.260179 9.941769 4.323351 5.694309 19 C 6.534586 2.337247 2.342458 4.862458 4.317667 20 C 7.371864 4.107577 2.352034 4.143894 4.594147 21 C 5.816175 3.386541 5.776160 4.225163 1.341753 22 C 1.715647 6.010313 10.128068 5.045934 5.828603 23 C 7.478870 3.588642 1.339948 4.991957 4.853455 24 C 3.981710 7.641478 11.095599 5.127975 6.699339 25 C 7.004606 4.998970 6.177696 4.080636 2.086451 26 C 4.699966 8.731237 12.400533 6.495979 7.837071 27 C 4.972686 8.057704 11.022761 4.852358 6.796558 28 C 6.075159 10.006227 13.501588 7.425739 8.882626 29 C 6.290313 9.422416 12.242772 6.034062 7.976517 30 C 6.757079 10.315581 13.429191 7.226410 8.943764 31 C 8.190743 11.714385 14.693891 8.465259 10.205831 32 H 2.790797 2.390422 6.067203 3.303890 4.042839 33 H 3.262829 3.868533 7.410755 2.535804 2.078859 34 H 3.212826 2.282003 6.429194 3.349697 2.061063 35 H 4.399582 4.972736 6.906445 2.505908 5.190003 36 H 4.821565 3.959606 5.431039 3.115929 5.133456 37 H 3.896554 4.680454 7.063416 3.834823 5.915767 38 H 5.154803 4.538519 6.325041 0.973334 2.546526 39 H 6.416604 4.489244 4.495001 2.347146 3.910081 40 H 6.952208 2.580424 2.607898 5.832234 4.986649 41 H 8.324444 5.190476 2.589806 4.773574 5.425016 42 H 5.673894 2.966488 5.831653 4.871949 2.128777 43 H 2.451866 6.816999 11.088153 6.077752 6.625719 44 H 7.960558 5.998535 6.597359 4.684256 3.127169 45 H 4.425979 8.704165 12.638744 6.985406 8.062997 46 H 4.903031 7.433608 10.095670 3.925650 6.129305 47 H 6.776816 10.868114 14.498442 8.465282 9.793364 48 H 7.116361 9.900633 12.361551 6.202896 8.295745 6 7 8 9 10 6 N 0.000000 7 N 5.225050 0.000000 8 N 7.049867 2.254054 0.000000 9 N 7.604668 10.950665 13.043316 0.000000 10 C 3.212863 2.970623 4.412415 10.364321 0.000000 11 C 2.487626 4.469633 5.835069 10.035433 1.555689 12 C 3.590712 2.427265 3.601548 10.450620 1.547688 13 C 4.647633 3.296151 4.152252 11.787288 1.531805 14 C 2.989875 5.402744 6.896609 10.047065 2.546312 15 C 1.295840 4.945064 6.475675 8.859176 2.534053 16 C 5.514602 4.084011 4.243969 12.901168 2.561818 17 C 5.450040 3.622425 4.527833 12.149275 2.550993 18 C 1.380519 6.096097 7.850933 6.853550 4.404259 19 C 6.839889 4.974795 4.704077 14.190786 3.854749 20 C 6.787118 4.591516 4.962845 13.499391 3.842116 21 C 6.101619 2.198842 1.322343 12.510231 3.526321 22 C 2.315466 6.488664 7.943917 7.754029 4.758662 23 C 7.361016 5.161230 5.024771 14.435326 4.321016 24 C 2.460005 6.872906 8.790144 5.378656 5.525883 25 C 6.532396 1.322067 1.355387 12.103617 4.073351 26 C 3.740059 8.065366 9.895149 4.822456 6.813283 27 C 2.839544 6.703439 8.801798 4.823948 5.588617 28 C 4.877685 8.958434 10.877095 3.500226 7.918905 29 C 4.224032 7.750196 9.889503 3.500730 6.889184 30 C 5.069989 8.816732 10.873839 2.586724 7.950875 31 C 6.473813 9.976439 12.059429 1.148864 9.280855 32 H 3.328238 4.935046 5.914982 10.930516 2.141148 33 H 3.034128 2.719929 4.204879 9.479914 2.159179 34 H 3.995740 3.302242 3.914646 11.057987 2.200433 35 H 2.746515 5.335621 7.093293 9.253307 2.808989 36 H 4.029684 5.490859 6.787692 11.007735 2.767717 37 H 3.213577 6.409178 7.849597 10.070127 3.494157 38 H 3.795543 2.055478 4.153734 9.727962 1.936746 39 H 5.211707 3.579303 4.909513 11.434513 2.723670 40 H 7.583036 5.778185 5.185634 15.041675 4.715452 41 H 7.523401 5.206447 5.607751 13.898468 4.717707 42 H 6.401153 3.226226 2.154573 13.066946 3.915948 43 H 3.358243 7.318274 8.670471 7.718208 5.768976 44 H 7.265736 2.101877 2.150594 12.352610 4.911796 45 H 4.093556 8.452417 10.123600 5.627279 7.097747 46 H 2.465193 5.944542 8.104169 5.644239 4.806151 47 H 5.843081 9.912557 11.768718 3.480513 8.899761 48 H 4.859028 7.903356 10.105737 3.480849 7.224458 11 12 13 14 15 11 C 0.000000 12 C 2.543512 0.000000 13 C 2.521067 2.530061 0.000000 14 C 1.530744 3.901792 3.060848 0.000000 15 C 1.507403 2.888393 3.861035 2.489318 0.000000 16 C 3.167861 3.064848 1.393500 3.843947 4.493614 17 C 3.547639 3.660954 1.395459 3.582629 4.887948 18 C 3.670671 4.422872 5.879637 4.268392 2.216310 19 C 4.441578 4.372716 2.449505 4.857319 5.828806 20 C 4.722129 4.816411 2.436655 4.642995 6.143985 21 C 4.798427 2.528277 3.431186 6.003417 5.393159 22 C 3.914223 4.502542 6.160581 4.777492 2.434873 23 C 5.056805 5.074650 2.789211 5.163995 6.512258 24 C 4.938946 5.570783 7.018612 5.308776 3.584811 25 C 5.598882 3.473325 4.012534 6.516133 6.179161 26 C 6.159560 6.712907 8.315369 6.569418 4.720845 27 C 5.221337 5.826487 7.023615 5.354325 4.125243 28 C 7.353751 7.852994 9.420291 7.641599 5.971410 29 C 6.584584 7.107704 8.297423 6.621047 5.510970 30 C 7.535336 8.024360 9.411800 7.663120 6.300475 31 C 8.918913 9.362394 10.720128 8.974362 7.720434 32 H 1.095117 2.808014 2.642573 2.159877 2.117401 33 H 2.858938 1.092783 3.454904 4.187666 2.640910 34 H 2.721735 1.089932 2.897230 4.203957 3.031724 35 H 2.159676 4.169828 3.512348 1.090452 2.734869 36 H 2.170116 4.239386 2.691581 1.092359 3.443183 37 H 2.162458 4.697608 4.010375 1.092029 2.723183 38 H 3.226675 2.447655 2.689406 3.764523 3.747270 39 H 3.732835 3.916535 2.133015 3.574072 4.906650 40 H 5.160158 5.044524 3.426019 5.649915 6.479533 41 H 5.603034 5.735950 3.423529 5.338818 6.998310 42 H 4.941898 2.861247 3.750237 6.229999 5.527814 43 H 4.949124 5.359943 7.157075 5.826529 3.494477 44 H 6.458637 4.456391 4.800448 7.243563 7.036958 45 H 6.336047 6.880469 8.581819 6.867515 4.840823 46 H 4.574403 5.220565 6.172516 4.607022 3.723365 47 H 8.291994 8.759659 10.408081 8.612640 6.867247 48 H 7.055354 7.547367 8.549133 6.958463 6.148326 16 17 18 19 20 16 C 0.000000 17 C 2.373097 0.000000 18 C 6.633498 6.766870 0.000000 19 C 1.383835 2.789404 7.990810 0.000000 20 C 2.755851 1.392027 8.106166 2.427808 0.000000 21 C 3.401547 4.185947 6.867868 4.128995 4.805804 22 C 6.650493 7.245644 1.368316 8.006097 8.519875 23 C 2.362508 2.386246 8.616653 1.386723 1.385421 24 C 7.909859 7.744747 1.475063 9.257050 9.115807 25 C 4.535629 4.157396 7.381584 5.133143 4.790456 26 C 9.124282 9.105039 2.508346 10.485940 10.472260 27 C 8.098062 7.514626 2.483847 9.393782 8.886531 28 C 10.319912 10.098793 3.779055 11.672883 11.477315 29 C 9.421238 8.685603 3.763277 10.698586 10.044814 30 C 10.452563 9.911240 4.266849 11.769134 11.283766 31 C 11.806338 11.136580 5.704693 13.107408 12.497689 32 H 2.766069 3.844772 4.315255 3.985370 4.809428 33 H 4.122951 4.470784 3.656839 5.449130 5.722454 34 H 2.941742 4.209975 4.678112 4.229806 5.209832 35 H 4.555137 3.776672 4.066629 5.572109 4.936802 36 H 3.385772 2.955866 5.333738 4.160958 3.801832 37 H 4.576695 4.587940 4.290376 5.534074 5.539098 38 H 3.965337 2.857076 4.912840 5.016233 4.171182 39 H 3.354544 1.083654 6.545724 3.873017 2.148834 40 H 2.153662 3.872015 8.655718 1.082656 3.413029 41 H 3.838873 2.167469 8.869199 3.400128 1.083191 42 H 3.332651 4.692160 7.093459 3.994594 5.203062 43 H 7.565871 8.280523 2.213381 8.912969 9.543187 44 H 5.410530 4.677870 8.122145 5.880710 5.194586 45 H 9.247638 9.496930 2.735814 10.612901 10.839235 46 H 7.329164 6.549506 2.671905 8.579710 7.910116 47 H 11.256021 11.132219 4.655722 12.618066 12.509566 48 H 9.760805 8.769626 4.633414 10.982244 10.093689 21 22 23 24 25 21 C 0.000000 22 C 6.833709 0.000000 23 C 4.757159 8.824838 0.000000 24 C 7.932930 2.537242 9.767572 0.000000 25 C 2.090776 7.697084 5.221784 8.160155 0.000000 26 C 9.011865 3.023490 11.071217 1.401225 9.319510 27 C 8.104205 3.767222 9.712490 1.400755 7.984683 28 C 10.088955 4.405483 12.173373 2.421831 10.194192 29 C 9.284692 4.948717 10.946870 2.421699 8.985554 30 C 10.211605 5.204369 12.116707 2.791932 10.041796 31 C 11.474158 6.618098 13.393364 4.229792 11.160876 32 H 4.771182 4.231432 4.837469 5.696794 5.926201 33 H 3.246569 3.812980 6.102346 4.690024 3.887708 34 H 2.643427 4.440610 5.188401 5.969806 4.134349 35 H 6.320494 4.866894 5.698787 4.856331 6.510157 36 H 5.985095 5.799251 4.304892 6.371236 6.461313 37 H 6.875988 4.680844 5.931258 5.328756 7.536217 38 H 3.770951 5.616108 5.062200 5.617451 3.252445 39 H 4.681050 7.214948 3.372754 7.352313 4.242083 40 H 4.580841 8.522946 2.162813 9.985895 5.831167 41 H 5.642813 9.387575 2.141175 9.780329 5.305392 42 H 1.081180 6.858574 4.880044 8.272811 3.151691 43 H 7.552708 1.079867 9.795273 2.942265 8.481927 44 H 3.134988 8.546283 5.756530 8.771996 1.080450 45 H 9.152436 2.727432 11.316700 2.161805 9.681636 46 H 7.463414 4.030505 8.801173 2.146216 7.229460 47 H 10.960902 5.069725 13.168264 3.406368 11.127697 48 H 9.617826 5.891108 11.098573 3.406498 9.094898 26 27 28 29 30 26 C 0.000000 27 C 2.416402 0.000000 28 C 1.385708 2.791310 0.000000 29 C 2.790468 1.386779 2.428152 0.000000 30 C 2.407530 2.408028 1.400187 1.399137 0.000000 31 C 3.721544 3.722675 2.455473 2.455473 1.437860 32 H 6.806827 6.149189 8.076124 7.528120 8.390445 33 H 5.785994 4.974217 6.886325 6.217872 7.071255 34 H 6.997843 6.440598 8.230857 7.761615 8.566642 35 H 6.180101 4.648414 7.118506 5.831629 6.968403 36 H 7.650674 6.338075 8.705953 7.572769 8.671168 37 H 6.464865 5.523686 7.555966 6.764183 7.685535 38 H 6.953118 5.264937 7.815739 6.354042 7.554367 39 H 8.742488 6.943120 9.628248 8.022097 9.307670 40 H 11.156665 10.229329 12.392033 11.561028 12.576547 41 H 11.161399 9.420447 12.092657 10.499609 11.791344 42 H 9.282661 8.604742 10.439483 9.840152 10.691974 43 H 2.916674 4.305472 4.248086 5.303943 5.278924 44 H 9.937539 8.453028 10.711230 9.344884 10.439318 45 H 1.084561 3.403864 2.134021 3.874906 3.386259 46 H 3.394078 1.083579 3.874802 2.149067 3.394966 47 H 2.149446 3.875384 1.084110 3.408708 2.156476 48 H 3.874644 2.150666 3.408601 1.084207 2.155025 31 32 33 34 35 31 C 0.000000 32 H 9.799335 0.000000 33 H 8.397044 3.330399 0.000000 34 H 9.945457 2.563675 1.782821 0.000000 35 H 8.216374 3.061728 4.264587 4.697815 0.000000 36 H 9.954661 2.504372 4.745766 4.523095 1.777705 37 H 8.997223 2.488843 4.908238 4.832377 1.774782 38 H 8.734773 4.038605 2.563190 3.505188 3.447961 39 H 10.464286 4.298157 4.512656 4.669845 3.444355 40 H 13.941340 4.520857 6.127641 4.696343 6.458746 41 H 12.941081 5.783456 6.577238 6.217401 5.487990 42 H 12.001304 4.679139 3.638099 2.535560 6.705975 43 H 6.621069 5.167872 4.627663 5.202231 5.929544 44 H 11.470216 6.866555 4.777028 5.186101 7.124590 45 H 4.587326 6.828938 5.987184 6.999338 6.639318 46 H 4.601618 5.586499 4.474986 5.942953 3.801921 47 H 2.673534 8.952786 7.779269 9.069786 8.135278 48 H 2.673040 8.063417 6.706660 8.303709 6.056961 36 37 38 39 40 36 H 0.000000 37 H 1.774221 0.000000 38 H 3.961117 4.799628 0.000000 39 H 3.088613 4.628657 2.395393 0.000000 40 H 4.981744 6.204076 5.991581 4.955607 0.000000 41 H 4.457743 6.227988 4.731087 2.502828 4.297045 42 H 6.205737 6.992021 4.581663 5.344864 4.209247 43 H 6.844015 5.658549 6.593745 8.269693 9.363690 44 H 7.148125 8.297514 3.770157 4.604439 6.607290 45 H 7.954795 6.670166 7.471591 9.246561 11.195798 46 H 5.516393 4.927103 4.348111 5.921456 9.466763 47 H 9.688639 8.464714 8.848615 10.687785 13.300166 48 H 7.824496 7.183532 6.449410 8.000896 11.901224 41 42 43 44 45 41 H 0.000000 42 H 6.126209 0.000000 43 H 10.429751 7.509348 0.000000 44 H 5.510217 4.167958 9.334227 0.000000 45 H 11.600132 9.301692 2.265986 10.378786 0.000000 46 H 8.398217 8.030268 4.774510 7.666887 4.294825 47 H 13.145968 11.265017 4.704333 11.654821 2.461835 48 H 10.443718 10.263273 6.324158 9.340298 4.959049 46 47 48 46 H 0.000000 47 H 4.958895 0.000000 48 H 2.485690 4.301023 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2893722 0.0617622 0.0598732 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3108.1686658384 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : TetraHydroFuran, Eps= 7.425700 Eps(inf)= 1.974025 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-44069.chk" B after Tr= -0.000429 -0.000140 0.000226 Rot= 1.000000 0.000005 0.000012 0.000010 Ang= 0.00 deg. ExpMin= 1.17D-01 ExpMax= 2.19D+04 ExpMxC= 3.30D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 1009 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 1009 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= 41336832. Iteration 1 A*A^-1 deviation from unit magnitude is 4.00D-15 for 1267. Iteration 1 A*A^-1 deviation from orthogonality is 2.39D-15 for 2617 2185. Iteration 1 A^-1*A deviation from unit magnitude is 4.00D-15 for 1267. Iteration 1 A^-1*A deviation from orthogonality is 2.55D-15 for 3196 623. Error on total polarization charges = 0.00945 SCF Done: E(RM062X) = -1794.87981406 A.U. after 10 cycles NFock= 10 Conv=0.79D-08 -V/T= 2.0070 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000020539 -0.000008455 -0.000005373 2 9 0.000000137 -0.000004292 -0.000000888 3 9 -0.000002046 0.000001581 -0.000000005 4 8 0.000001064 0.000003847 0.000000049 5 7 0.000031657 0.000030987 0.000037401 6 7 -0.000002466 0.000000078 0.000004690 7 7 -0.000008128 -0.000005127 -0.000000513 8 7 -0.000002927 -0.000001956 0.000002299 9 7 0.020418745 0.005843262 -0.009566324 10 6 0.000006516 -0.000003117 -0.000004501 11 6 0.000004197 0.000003720 -0.000001819 12 6 -0.000004845 -0.000018244 -0.000012581 13 6 -0.000005387 0.000020446 0.000011395 14 6 0.000008751 0.000003547 -0.000002871 15 6 -0.000014191 -0.000022747 0.000023127 16 6 -0.000000802 0.000006681 0.000001568 17 6 0.000001960 -0.000011588 -0.000001720 18 6 -0.000002409 -0.000023165 0.000020971 19 6 -0.000000023 -0.000002478 -0.000000483 20 6 -0.000001490 0.000004493 0.000001195 21 6 -0.000016852 -0.000021748 -0.000015917 22 6 0.000002296 0.000022779 -0.000014344 23 6 0.000001817 -0.000001326 0.000000079 24 6 0.000055768 0.000015784 -0.000030293 25 6 -0.000001538 -0.000000671 0.000004216 26 6 -0.000093592 -0.000022632 -0.000001490 27 6 -0.000059460 -0.000020294 0.000067087 28 6 0.000006939 0.000079758 -0.000238984 29 6 0.000211281 -0.000010793 0.000139322 30 6 -0.000510711 -0.000144930 0.000233986 31 6 -0.019981168 -0.005711767 0.009359926 32 1 -0.000015777 -0.000001327 -0.000015163 33 1 -0.000000942 0.000001109 0.000000268 34 1 0.000006055 -0.000005061 0.000001171 35 1 -0.000004352 0.000004306 -0.000004235 36 1 -0.000001522 -0.000003773 -0.000000016 37 1 0.000004916 0.000002278 -0.000004328 38 1 -0.000007332 -0.000002078 -0.000003383 39 1 0.000000095 0.000001795 0.000000845 40 1 -0.000000169 0.000000387 0.000000166 41 1 -0.000000372 0.000001365 0.000000341 42 1 0.000008287 0.000005910 0.000010644 43 1 0.000000837 -0.000005308 -0.000005177 44 1 -0.000000413 0.000001168 0.000005853 45 1 -0.000010519 -0.000005541 0.000004049 46 1 -0.000007929 -0.000000328 0.000005246 47 1 0.000006183 -0.000003260 0.000000341 48 1 0.000000400 0.000006723 -0.000005826 ------------------------------------------------------------------- Cartesian Forces: Max 0.020418745 RMS 0.002716411 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.023292822 RMS 0.001445037 Search for a local minimum. Step number 130 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 63 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 -1 0 0 0 -1 0 0 -1 0 -1 -1 0 0 -1 0 -1 0 0 ITU= -1 -1 0 -1 0 0 -1 -1 0 0 -1 0 -1 -1 0 0 -1 0 0 -1 Use linear search instead of GDIIS. Skip linear search -- no minimum in search direction. Steepest descent instead of Quadratic search. Steepest descent step scaled to max of 0.05000. Iteration 1 RMS(Cart)= 0.00313632 RMS(Int)= 0.00000013 Iteration 2 RMS(Cart)= 0.00000035 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29790 -0.00001 0.00000 -0.00003 -0.00003 3.29788 R2 3.24210 0.00002 0.00000 0.00005 0.00005 3.24215 R3 2.55464 -0.00000 0.00000 -0.00000 -0.00000 2.55464 R4 2.53213 0.00000 0.00000 0.00000 0.00000 2.53214 R5 2.65868 0.00000 0.00000 0.00000 0.00000 2.65868 R6 1.83934 -0.00000 0.00000 -0.00000 -0.00000 1.83933 R7 2.54913 -0.00000 0.00000 -0.00000 -0.00000 2.54912 R8 2.74123 0.00000 0.00000 0.00001 0.00001 2.74124 R9 2.53555 -0.00000 0.00000 -0.00000 -0.00000 2.53554 R10 2.44878 0.00001 0.00000 0.00003 0.00003 2.44881 R11 2.60880 0.00001 0.00000 0.00002 0.00002 2.60883 R12 2.49834 0.00000 0.00000 0.00000 0.00000 2.49834 R13 2.49887 0.00000 0.00000 0.00000 0.00000 2.49887 R14 2.56131 -0.00000 0.00000 -0.00000 -0.00000 2.56131 R15 2.17104 0.02329 0.00000 0.05000 0.05000 2.22104 R16 2.93983 0.00000 0.00000 0.00000 0.00000 2.93983 R17 2.92471 -0.00000 0.00000 -0.00000 -0.00000 2.92471 R18 2.89469 0.00000 0.00000 0.00000 0.00000 2.89469 R19 2.89269 -0.00000 0.00000 -0.00000 -0.00000 2.89269 R20 2.84858 0.00000 0.00000 0.00001 0.00001 2.84858 R21 2.06947 0.00000 0.00000 0.00000 0.00000 2.06947 R22 2.06506 -0.00000 0.00000 -0.00000 -0.00000 2.06506 R23 2.05967 -0.00000 0.00000 -0.00000 -0.00000 2.05967 R24 2.63333 0.00000 0.00000 0.00000 0.00000 2.63334 R25 2.63704 -0.00000 0.00000 -0.00000 -0.00000 2.63704 R26 2.06066 -0.00000 0.00000 -0.00000 -0.00000 2.06065 R27 2.06426 0.00000 0.00000 0.00000 0.00000 2.06426 R28 2.06364 0.00000 0.00000 0.00000 0.00000 2.06364 R29 2.61507 0.00000 0.00000 0.00000 0.00000 2.61507 R30 2.63055 0.00000 0.00000 0.00000 0.00000 2.63055 R31 2.04781 0.00000 0.00000 0.00000 0.00000 2.04781 R32 2.58574 -0.00001 0.00000 -0.00002 -0.00002 2.58573 R33 2.78747 0.00004 0.00000 0.00010 0.00010 2.78756 R34 2.62053 -0.00000 0.00000 -0.00000 -0.00000 2.62053 R35 2.04592 0.00000 0.00000 0.00000 0.00000 2.04592 R36 2.61807 -0.00000 0.00000 -0.00000 -0.00000 2.61807 R37 2.04693 0.00000 0.00000 0.00000 0.00000 2.04693 R38 2.04313 -0.00000 0.00000 -0.00000 -0.00000 2.04313 R39 2.04065 -0.00000 0.00000 -0.00001 -0.00001 2.04065 R40 2.64793 -0.00007 0.00000 -0.00015 -0.00015 2.64778 R41 2.64704 -0.00007 0.00000 -0.00015 -0.00015 2.64690 R42 2.04175 0.00000 0.00000 0.00000 0.00000 2.04175 R43 2.61861 0.00009 0.00000 0.00019 0.00019 2.61880 R44 2.04952 0.00001 0.00000 0.00002 0.00002 2.04954 R45 2.62063 0.00009 0.00000 0.00019 0.00019 2.62082 R46 2.04767 0.00000 0.00000 0.00001 0.00001 2.04767 R47 2.64597 -0.00017 0.00000 -0.00037 -0.00037 2.64560 R48 2.04867 0.00001 0.00000 0.00001 0.00001 2.04868 R49 2.64399 -0.00018 0.00000 -0.00038 -0.00038 2.64361 R50 2.04885 0.00001 0.00000 0.00001 0.00001 2.04887 R51 2.71716 0.00050 0.00000 0.00107 0.00107 2.71824 A1 1.56070 -0.00000 0.00000 -0.00001 -0.00001 1.56069 A2 1.87647 -0.00000 0.00000 -0.00000 -0.00000 1.87647 A3 2.09764 0.00000 0.00000 0.00000 0.00000 2.09764 A4 1.91308 -0.00000 0.00000 -0.00000 -0.00000 1.91308 A5 2.26407 -0.00000 0.00000 -0.00000 -0.00000 2.26406 A6 1.95076 0.00001 0.00000 0.00003 0.00003 1.95079 A7 1.79292 0.00000 0.00000 0.00000 0.00000 1.79293 A8 1.79177 -0.00000 0.00000 -0.00000 -0.00000 1.79177 A9 1.87136 0.00000 0.00000 0.00000 0.00000 1.87137 A10 1.90148 0.00000 0.00000 0.00000 0.00000 1.90148 A11 1.92969 -0.00000 0.00000 -0.00000 -0.00000 1.92969 A12 1.92140 -0.00000 0.00000 -0.00000 -0.00000 1.92140 A13 1.91075 -0.00000 0.00000 -0.00000 -0.00000 1.91075 A14 1.92835 0.00000 0.00000 0.00000 0.00000 1.92835 A15 1.94037 -0.00000 0.00000 -0.00000 -0.00000 1.94036 A16 1.94835 0.00000 0.00000 0.00000 0.00000 1.94835 A17 1.85796 -0.00000 0.00000 -0.00000 -0.00000 1.85796 A18 1.92053 0.00000 0.00000 0.00000 0.00000 1.92053 A19 1.91223 -0.00000 0.00000 -0.00000 -0.00000 1.91223 A20 1.88228 -0.00000 0.00000 -0.00000 -0.00000 1.88228 A21 1.92775 0.00000 0.00000 0.00000 0.00000 1.92776 A22 1.89943 0.00000 0.00000 0.00000 0.00000 1.89943 A23 1.87786 -0.00000 0.00000 -0.00000 -0.00000 1.87786 A24 1.89344 -0.00000 0.00000 -0.00000 -0.00000 1.89344 A25 1.95310 0.00000 0.00000 0.00000 0.00000 1.95310 A26 1.91165 -0.00000 0.00000 -0.00000 -0.00000 1.91165 A27 2.13271 0.00000 0.00000 0.00000 0.00000 2.13272 A28 2.11512 -0.00000 0.00000 -0.00000 -0.00000 2.11512 A29 2.03535 -0.00000 0.00000 -0.00000 -0.00000 2.03535 A30 1.91672 -0.00000 0.00000 -0.00000 -0.00000 1.91672 A31 1.92916 0.00000 0.00000 0.00000 0.00000 1.92917 A32 1.91893 -0.00000 0.00000 -0.00000 -0.00000 1.91893 A33 1.90343 -0.00000 0.00000 -0.00000 -0.00000 1.90343 A34 1.89924 0.00000 0.00000 0.00000 0.00000 1.89924 A35 1.89592 -0.00000 0.00000 -0.00000 -0.00000 1.89592 A36 1.98864 -0.00000 0.00000 -0.00001 -0.00001 1.98863 A37 2.11412 0.00000 0.00000 0.00000 0.00000 2.11412 A38 2.18042 0.00000 0.00000 0.00001 0.00001 2.18043 A39 2.07462 0.00000 0.00000 0.00000 0.00000 2.07462 A40 2.04852 -0.00000 0.00000 -0.00000 -0.00000 2.04852 A41 2.16001 0.00000 0.00000 0.00000 0.00000 2.16001 A42 2.12733 0.00000 0.00000 0.00000 0.00000 2.12733 A43 2.06259 -0.00000 0.00000 -0.00000 -0.00000 2.06259 A44 2.09323 0.00000 0.00000 0.00000 0.00000 2.09323 A45 2.00322 -0.00002 0.00000 -0.00004 -0.00004 2.00319 A46 2.07568 0.00001 0.00000 0.00003 0.00003 2.07570 A47 2.20426 0.00001 0.00000 0.00001 0.00001 2.20427 A48 2.04234 0.00000 0.00000 0.00000 0.00000 2.04234 A49 2.11490 -0.00000 0.00000 -0.00000 -0.00000 2.11490 A50 2.12594 -0.00000 0.00000 -0.00000 -0.00000 2.12594 A51 2.06721 0.00000 0.00000 0.00000 0.00000 2.06721 A52 2.12494 0.00000 0.00000 0.00000 0.00000 2.12494 A53 2.09104 -0.00000 0.00000 -0.00000 -0.00000 2.09104 A54 1.92545 0.00000 0.00000 0.00000 0.00000 1.92545 A55 2.13948 -0.00000 0.00000 -0.00000 -0.00000 2.13948 A56 2.21824 -0.00000 0.00000 -0.00000 -0.00000 2.21824 A57 1.92142 0.00001 0.00000 0.00002 0.00002 1.92145 A58 2.10987 -0.00000 0.00000 -0.00001 -0.00001 2.10986 A59 2.25186 -0.00001 0.00000 -0.00002 -0.00002 2.25184 A60 2.06681 0.00000 0.00000 0.00000 0.00000 2.06681 A61 2.08225 0.00000 0.00000 0.00000 0.00000 2.08225 A62 2.13413 -0.00000 0.00000 -0.00000 -0.00000 2.13413 A63 2.11849 0.00002 0.00000 0.00004 0.00004 2.11854 A64 2.08474 0.00003 0.00000 0.00007 0.00007 2.08481 A65 2.07995 -0.00005 0.00000 -0.00011 -0.00011 2.07984 A66 2.00136 -0.00000 0.00000 -0.00000 -0.00000 2.00136 A67 2.12467 0.00000 0.00000 0.00000 0.00000 2.12467 A68 2.15715 0.00000 0.00000 0.00000 0.00000 2.15715 A69 2.10632 -0.00001 0.00000 -0.00001 -0.00001 2.10630 A70 2.09972 -0.00001 0.00000 -0.00002 -0.00002 2.09970 A71 2.07708 0.00001 0.00000 0.00003 0.00003 2.07711 A72 2.10537 -0.00001 0.00000 -0.00001 -0.00001 2.10536 A73 2.07629 -0.00001 0.00000 -0.00001 -0.00001 2.07628 A74 2.10152 0.00001 0.00000 0.00003 0.00003 2.10155 A75 2.08704 0.00005 0.00000 0.00011 0.00011 2.08715 A76 2.10302 -0.00003 0.00000 -0.00005 -0.00005 2.10296 A77 2.09311 -0.00003 0.00000 -0.00006 -0.00006 2.09305 A78 2.08773 0.00005 0.00000 0.00011 0.00011 2.08785 A79 2.10331 -0.00003 0.00000 -0.00005 -0.00005 2.10325 A80 2.09215 -0.00003 0.00000 -0.00006 -0.00006 2.09209 A81 2.09993 -0.00004 0.00000 -0.00009 -0.00009 2.09984 A82 2.09099 0.00002 0.00000 0.00005 0.00005 2.09103 A83 2.09226 0.00002 0.00000 0.00004 0.00004 2.09230 A84 3.14138 0.00000 0.00000 0.00000 0.00000 3.14139 A85 3.14157 0.00000 0.00000 0.00000 0.00000 3.14157 D1 0.00638 -0.00000 0.00000 -0.00000 -0.00000 0.00638 D2 -3.13724 0.00000 0.00000 0.00001 0.00001 -3.13723 D3 -0.00627 -0.00000 0.00000 -0.00000 -0.00000 -0.00628 D4 3.12706 -0.00000 0.00000 -0.00000 -0.00000 3.12706 D5 -2.89407 -0.00000 0.00000 -0.00001 -0.00001 -2.89408 D6 -0.81509 -0.00001 0.00000 -0.00001 -0.00001 -0.81511 D7 1.30724 -0.00000 0.00000 -0.00001 -0.00001 1.30723 D8 3.02990 -0.00001 0.00000 -0.00002 -0.00002 3.02988 D9 0.01416 0.00000 0.00000 0.00000 0.00000 0.01416 D10 -1.02173 0.00001 0.00000 0.00002 0.00002 -1.02171 D11 1.05511 0.00001 0.00000 0.00002 0.00002 1.05512 D12 3.12503 0.00001 0.00000 0.00002 0.00002 3.12504 D13 1.96552 -0.00000 0.00000 -0.00001 -0.00001 1.96552 D14 -2.24083 -0.00000 0.00000 -0.00001 -0.00001 -2.24084 D15 -0.17091 -0.00000 0.00000 -0.00001 -0.00001 -0.17092 D16 -0.01999 -0.00000 0.00000 -0.00000 -0.00000 -0.02000 D17 3.12788 0.00000 0.00000 0.00001 0.00001 3.12789 D18 -3.02005 0.00001 0.00000 0.00002 0.00002 -3.02003 D19 0.12783 0.00002 0.00000 0.00003 0.00003 0.12786 D20 -0.00452 0.00000 0.00000 0.00000 0.00000 -0.00452 D21 3.13918 -0.00000 0.00000 -0.00001 -0.00001 3.13918 D22 -0.00053 -0.00000 0.00000 -0.00000 -0.00000 -0.00053 D23 -3.13547 0.00001 0.00000 0.00001 0.00001 -3.13546 D24 -0.00416 -0.00000 0.00000 -0.00000 -0.00000 -0.00416 D25 3.13213 -0.00000 0.00000 -0.00000 -0.00000 3.13212 D26 0.01610 0.00000 0.00000 0.00000 0.00000 0.01610 D27 -3.13213 -0.00000 0.00000 -0.00001 -0.00001 -3.13214 D28 -0.00731 -0.00000 0.00000 -0.00000 -0.00000 -0.00731 D29 3.13970 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1.25918 D48 -3.04201 0.00001 0.00000 0.00001 0.00001 -3.04199 D49 0.10088 0.00001 0.00000 0.00002 0.00002 0.10090 D50 1.18326 0.00001 0.00000 0.00001 0.00001 1.18327 D51 -1.95704 0.00001 0.00000 0.00002 0.00002 -1.95702 D52 -0.93562 0.00001 0.00000 0.00001 0.00001 -0.93560 D53 2.20727 0.00001 0.00000 0.00002 0.00002 2.20729 D54 1.10760 -0.00000 0.00000 -0.00000 -0.00000 1.10760 D55 -0.99330 -0.00000 0.00000 -0.00001 -0.00001 -0.99331 D56 -3.08630 -0.00000 0.00000 -0.00001 -0.00001 -3.08631 D57 -1.06011 -0.00000 0.00000 -0.00001 -0.00001 -1.06012 D58 3.12217 -0.00000 0.00000 -0.00001 -0.00001 3.12216 D59 1.02917 -0.00000 0.00000 -0.00001 -0.00001 1.02916 D60 -3.12679 -0.00000 0.00000 -0.00001 -0.00001 -3.12680 D61 1.05549 -0.00000 0.00000 -0.00001 -0.00001 1.05548 D62 -1.03751 -0.00000 0.00000 -0.00001 -0.00001 -1.03752 D63 1.85874 0.00000 0.00000 0.00001 0.00001 1.85875 D64 -1.28510 0.00001 0.00000 0.00002 0.00002 -1.28509 D65 -2.26136 0.00000 0.00000 0.00001 0.00001 -2.26135 D66 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0.02066 D103 0.00788 -0.00000 0.00000 -0.00000 -0.00000 0.00788 D104 -3.12084 -0.00000 0.00000 -0.00000 -0.00000 -3.12085 D105 3.13545 -0.00001 0.00000 -0.00001 -0.00001 3.13544 D106 -0.00357 -0.00000 0.00000 -0.00001 -0.00001 -0.00357 D107 -0.00623 -0.00000 0.00000 -0.00000 -0.00000 -0.00623 D108 3.13794 0.00000 0.00000 0.00000 0.00000 3.13794 D109 -0.00427 0.00000 0.00000 0.00000 0.00000 -0.00427 D110 -3.13949 0.00000 0.00000 0.00000 0.00000 -3.13949 D111 3.12462 0.00000 0.00000 0.00000 0.00000 3.12463 D112 -0.01060 0.00000 0.00000 0.00000 0.00000 -0.01059 D113 0.00101 0.00000 0.00000 0.00000 0.00000 0.00101 D114 -3.13904 0.00000 0.00000 0.00000 0.00000 -3.13904 D115 3.13999 -0.00000 0.00000 -0.00000 -0.00000 3.13999 D116 -0.00006 -0.00000 0.00000 -0.00000 -0.00000 -0.00006 D117 -0.00106 -0.00000 0.00000 -0.00000 -0.00000 -0.00107 D118 -3.13957 -0.00000 0.00000 -0.00000 -0.00000 -3.13957 D119 3.13419 -0.00000 0.00000 -0.00000 -0.00000 3.13419 D120 -0.00432 -0.00000 0.00000 -0.00000 -0.00000 -0.00432 D121 0.00269 -0.00000 0.00000 -0.00000 -0.00000 0.00269 D122 3.14119 0.00000 0.00000 0.00000 0.00000 3.14119 D123 -3.14044 -0.00000 0.00000 -0.00000 -0.00000 -3.14044 D124 -0.00193 -0.00000 0.00000 -0.00000 -0.00000 -0.00193 Item Value Threshold Converged? Maximum Force 0.023293 0.000002 NO RMS Force 0.001445 0.000001 NO Maximum Displacement 0.044370 0.000006 NO RMS Displacement 0.003136 0.000004 NO Predicted change in Energy=-7.327142D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.754656 -1.549962 2.613643 2 9 0 -3.556506 -0.924824 1.740384 3 9 0 -6.938713 -0.986572 -1.492359 4 8 0 -0.783977 0.307571 -1.221168 5 7 0 -2.203610 2.003383 0.787241 6 7 0 1.568459 -1.038197 0.239616 7 7 0 -1.992942 2.743869 -0.320430 8 7 0 -3.828739 3.466196 0.769912 9 7 0 8.710389 0.781220 -1.740916 10 6 0 -1.506982 -0.179663 -0.116962 11 6 0 -0.867816 -1.538734 0.288700 12 6 0 -1.387964 0.832464 1.047843 13 6 0 -2.976653 -0.397488 -0.489856 14 6 0 -0.780620 -2.488107 -0.908908 15 6 0 0.497568 -1.350507 0.899083 16 6 0 -3.935248 -0.764517 0.452605 17 6 0 -3.420390 -0.237072 -1.803123 18 6 0 2.667519 -0.932303 1.068302 19 6 0 -5.270538 -0.968602 0.152021 20 6 0 -4.751993 -0.432816 -2.158452 21 6 0 -3.307086 2.436817 1.415553 22 6 0 2.413344 -1.172038 2.391249 23 6 0 -5.652308 -0.795301 -1.169803 24 6 0 3.972359 -0.574393 0.480720 25 6 0 -2.991343 3.609825 -0.286122 26 6 0 5.155497 -0.655495 1.226917 27 6 0 4.033282 -0.144178 -0.850858 28 6 0 6.372455 -0.306842 0.663075 29 6 0 5.246069 0.205341 -1.425676 30 6 0 6.419085 0.125833 -0.667562 31 6 0 7.680000 0.486530 -1.258380 32 1 0 -1.520532 -1.972420 1.053657 33 1 0 -0.343368 1.142017 1.132519 34 1 0 -1.718947 0.404334 1.993943 35 1 0 -0.119535 -2.067125 -1.667080 36 1 0 -1.769393 -2.645800 -1.345614 37 1 0 -0.381831 -3.453617 -0.590653 38 1 0 -1.022153 1.244172 -1.337051 39 1 0 -2.694302 0.039918 -2.558358 40 1 0 -5.981144 -1.249221 0.919116 41 1 0 -5.093714 -0.309274 -3.178877 42 1 0 -3.676942 1.981234 2.323628 43 1 0 3.092111 -1.140732 3.230535 44 1 0 -3.111741 4.368734 -1.045684 45 1 0 5.132205 -1.004596 2.253502 46 1 0 3.116726 -0.085966 -1.425914 47 1 0 7.286255 -0.372634 1.242688 48 1 0 5.290654 0.540355 -2.455869 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.442916 0.000000 3 F 8.738684 4.679078 0.000000 4 O 4.530298 4.239871 6.295167 0.000000 5 N 4.971252 3.363511 6.046289 2.987447 0.000000 6 N 2.561285 5.341388 8.681842 3.078788 4.876434 7 N 5.881757 4.488987 6.304781 2.865043 1.348939 8 N 7.040504 4.505218 5.883618 4.817872 2.186588 9 N 9.364308 12.864943 15.750596 9.520372 11.269456 10 C 3.801175 2.864533 5.660964 1.406913 2.463446 11 C 2.835120 3.116621 6.350814 2.386540 3.818309 12 C 3.566302 2.875805 6.369642 2.405976 1.450601 13 C 4.988243 2.363955 4.129159 2.416558 2.827146 14 C 3.955446 4.143446 6.365307 2.813065 5.007525 15 C 1.745163 4.162272 7.819829 2.981115 4.307836 16 C 5.223238 1.351858 3.585108 3.725774 3.282045 17 C 6.217919 3.612198 3.610668 2.754266 3.634580 18 C 2.535473 6.260211 9.941812 4.323400 5.694308 19 C 6.534564 2.337246 2.342460 4.862458 4.317667 20 C 7.371845 4.107577 2.352036 4.143890 4.594173 21 C 5.816148 3.386496 5.776181 4.225170 1.341752 22 C 1.715672 6.010312 10.128069 5.045955 5.828585 23 C 7.478848 3.588642 1.339950 4.991955 4.853470 24 C 3.981797 7.641555 11.095694 5.128062 6.699364 25 C 7.004609 4.998918 6.177670 4.080644 2.086453 26 C 4.700051 8.731276 12.400565 6.495997 7.837054 27 C 4.972764 8.057842 11.022968 4.852545 6.796632 28 C 6.075338 10.006337 13.501672 7.425793 8.882649 29 C 6.290466 9.422661 12.243121 6.034379 7.976696 30 C 6.757244 10.315741 13.429390 7.226591 8.943854 31 C 8.191474 11.715100 14.694609 8.465951 10.206428 32 H 2.790790 2.390448 6.067189 3.303892 4.042844 33 H 3.262842 3.868538 7.410766 2.535800 2.078863 34 H 3.212790 2.282011 6.429221 3.349697 2.061064 35 H 4.399574 4.972769 6.906469 2.505894 5.190000 36 H 4.821555 3.959661 5.431063 3.115916 5.133470 37 H 3.896539 4.680501 7.063433 3.834815 5.915769 38 H 5.154825 4.538513 6.325031 0.973333 2.546539 39 H 6.416590 4.489244 4.495004 2.347138 3.910116 40 H 6.952185 2.580423 2.607899 5.832235 4.986641 41 H 8.324424 5.190476 2.589807 4.773568 5.425050 42 H 5.673846 2.966455 5.831705 4.871958 2.128775 43 H 2.451881 6.816984 11.088144 6.077771 6.625693 44 H 7.960569 5.998479 6.597313 4.684263 3.127171 45 H 4.426065 8.704215 12.638784 6.985437 8.063005 46 H 4.903129 7.433785 10.095909 3.925848 6.129390 47 H 6.776976 10.868215 14.498522 8.465336 9.793388 48 H 7.116505 9.900885 12.361928 6.203210 8.295915 6 7 8 9 10 6 N 0.000000 7 N 5.225060 0.000000 8 N 7.049859 2.254053 0.000000 9 N 7.631510 10.974109 13.066870 0.000000 10 C 3.212875 2.970623 4.412413 10.390149 0.000000 11 C 2.487646 4.469635 5.835063 10.061985 1.555689 12 C 3.590688 2.427270 3.601551 10.476475 1.547688 13 C 4.647653 3.296137 4.152243 11.812767 1.531806 14 C 2.989902 5.402741 6.896607 10.072735 2.546310 15 C 1.295855 4.945075 6.475666 8.886185 2.534057 16 C 5.514622 4.083982 4.243933 12.927218 2.561822 17 C 5.450064 3.622430 4.527853 12.173602 2.550993 18 C 1.380531 6.096122 7.850936 6.880708 4.404291 19 C 6.839912 4.974766 4.704042 14.216589 3.854754 20 C 6.787144 4.591516 4.962863 13.523459 3.842117 21 C 6.101597 2.198839 1.322345 12.534911 3.526321 22 C 2.315441 6.488674 7.943900 7.780924 4.758665 23 C 7.361042 5.161214 5.024764 14.460244 4.321019 24 C 2.460078 6.872955 8.790172 5.405764 5.525958 25 C 6.532404 1.322067 1.355386 12.126333 4.073348 26 C 3.740063 8.065367 9.895135 4.848653 6.813300 27 C 2.839675 6.703547 8.801879 4.850144 5.588774 28 C 4.877764 8.958459 10.877113 3.525476 7.918975 29 C 4.224263 7.750417 9.889688 3.525979 6.889460 30 C 5.070159 8.816848 10.873925 2.613751 7.951040 31 C 6.474544 9.977030 12.059994 1.175323 9.281557 32 H 3.328258 4.935046 5.914971 10.957369 2.141147 33 H 3.034088 2.719942 4.204891 9.505647 2.159176 34 H 3.995697 3.302245 3.914648 11.084325 2.200432 35 H 2.746544 5.335615 7.093291 9.278258 2.808984 36 H 4.029714 5.490857 6.787699 11.032976 2.767720 37 H 3.213600 6.409176 7.849594 10.095811 3.494155 38 H 3.795571 2.055491 4.153747 9.751913 1.936745 39 H 5.211729 3.579327 4.909553 11.457955 2.723666 40 H 7.583057 5.778149 5.185583 15.067834 4.715457 41 H 7.523428 5.206457 5.607787 13.921572 4.717707 42 H 6.401117 3.226223 2.154574 13.092232 3.915953 43 H 3.358218 7.318281 8.670445 7.744305 5.768973 44 H 7.265753 2.101877 2.150593 12.374019 4.911791 45 H 4.093550 8.452445 10.123613 5.652248 7.097776 46 H 2.465333 5.944642 8.104258 5.669242 4.806331 47 H 5.843143 9.912589 11.768740 3.501632 8.899827 48 H 4.859239 7.903564 10.105916 3.501966 7.224733 11 12 13 14 15 11 C 0.000000 12 C 2.543508 0.000000 13 C 2.521068 2.530066 0.000000 14 C 1.530743 3.901786 3.060858 0.000000 15 C 1.507405 2.888377 3.861037 2.489322 0.000000 16 C 3.167872 3.064851 1.393501 3.843976 4.493616 17 C 3.547630 3.660966 1.395459 3.582620 4.887950 18 C 3.670713 4.422868 5.879673 4.268436 2.216352 19 C 4.441586 4.372724 2.449507 4.857348 5.828808 20 C 4.722122 4.816425 2.436656 4.642994 6.143986 21 C 4.798420 2.528277 3.431188 6.003418 5.393140 22 C 3.914229 4.502523 6.160581 4.777497 2.434873 23 C 5.056806 5.074663 2.789214 5.164011 6.512259 24 C 4.939041 5.570811 7.018695 5.308877 3.584906 25 C 5.598879 3.473330 4.012516 6.516129 6.179167 26 C 6.159600 6.712896 8.315392 6.569452 4.720892 27 C 5.221508 5.826560 7.023794 5.354533 4.125384 28 C 7.353859 7.853036 9.420366 7.641697 5.971536 29 C 6.584867 7.107880 8.297730 6.621381 5.511209 30 C 7.535526 8.024459 9.411979 7.663334 6.300660 31 C 8.919659 9.363028 10.720838 8.975115 7.721184 32 H 1.095117 2.808021 2.642562 2.159876 2.117404 33 H 2.858934 1.092782 3.454905 4.187650 2.640898 34 H 2.721726 1.089932 2.897240 4.203952 3.031687 35 H 2.159675 4.169812 3.512360 1.090452 2.734876 36 H 2.170119 4.239392 2.691599 1.092360 3.443190 37 H 2.162457 4.697602 4.010385 1.092029 2.723183 38 H 3.226678 2.447660 2.689397 3.764512 3.747293 39 H 3.732818 3.916546 2.133014 3.574042 4.906650 40 H 5.160171 5.044531 3.426021 5.649952 6.479535 41 H 5.603023 5.735966 3.423531 5.338806 6.998311 42 H 4.941892 2.861245 3.750256 6.230006 5.527781 43 H 4.949124 5.359918 7.157068 5.826530 3.494471 44 H 6.458634 4.456396 4.800423 7.243555 7.036970 45 H 6.336087 6.880480 8.581851 6.867542 4.840864 46 H 4.574606 5.220653 6.172724 4.607264 3.723529 47 H 8.292091 8.759698 10.408151 8.612727 6.867356 48 H 7.055638 7.547533 8.549451 6.958810 6.148555 16 17 18 19 20 16 C 0.000000 17 C 2.373096 0.000000 18 C 6.633533 6.766909 0.000000 19 C 1.383836 2.789404 7.990847 0.000000 20 C 2.755851 1.392027 8.106206 2.427807 0.000000 21 C 3.401529 4.185976 6.867856 4.128988 4.805836 22 C 6.650491 7.245645 1.368308 8.006096 8.519876 23 C 2.362509 2.386246 8.616693 1.386723 1.385421 24 C 7.909942 7.744835 1.475113 9.257137 9.115898 25 C 4.535587 4.157402 7.381606 5.133099 4.790455 26 C 9.124313 9.105057 2.508350 10.485974 10.472281 27 C 8.098228 7.514830 2.483873 9.393961 8.886741 28 C 10.320005 10.098853 3.779149 11.672977 11.477379 29 C 9.421525 8.685949 3.763386 10.698892 10.045170 30 C 10.452737 9.911431 4.266981 11.769316 11.283963 31 C 11.807056 11.137280 5.705393 13.108130 12.498391 32 H 2.766070 3.844748 4.315302 3.985366 4.809404 33 H 4.122955 4.470788 3.656824 5.449137 5.722461 34 H 2.941755 4.209990 4.678086 4.229826 5.209854 35 H 4.555164 3.776672 4.066670 5.572138 4.936809 36 H 3.385815 2.955855 5.333783 4.161000 3.801830 37 H 4.576726 4.587929 4.290418 5.534105 5.539093 38 H 3.965327 2.857070 4.912885 5.016222 4.171174 39 H 3.354543 1.083654 6.545762 3.873017 2.148835 40 H 2.153663 3.872014 8.655753 1.082656 3.413028 41 H 3.838873 2.167469 8.869240 3.400127 1.083191 42 H 3.332657 4.692203 7.093428 3.994616 5.203116 43 H 7.565858 8.280519 2.213363 8.912955 9.543181 44 H 5.410480 4.677865 8.122177 5.880651 5.194570 45 H 9.247679 9.496956 2.735800 10.612944 10.839264 46 H 7.329366 6.549734 2.671925 8.579926 7.910352 47 H 11.256107 11.132277 4.655789 12.618153 12.509628 48 H 9.761105 8.769992 4.633501 10.982569 10.094071 21 22 23 24 25 21 C 0.000000 22 C 6.833676 0.000000 23 C 4.757176 8.824838 0.000000 24 C 7.932944 2.537288 9.767663 0.000000 25 C 2.090775 7.697088 5.221759 8.160200 0.000000 26 C 9.011841 3.023556 11.071245 1.401144 9.319509 27 C 8.104267 3.767221 9.712690 1.400677 7.984787 28 C 10.088974 4.405646 12.173454 2.421838 10.194213 29 C 9.284854 4.948779 10.947208 2.421708 8.985769 30 C 10.211680 5.204494 12.116900 2.792013 10.041904 31 C 11.474737 6.618785 13.394080 4.230441 11.161443 32 H 4.771175 4.231447 4.837454 5.696893 5.926192 33 H 3.246573 3.812966 6.102354 4.690032 3.887723 34 H 2.643427 4.440566 5.188424 5.969817 4.134351 35 H 6.320491 4.866897 5.698807 4.856428 6.510153 36 H 5.985109 5.799259 4.304915 6.371337 6.461310 37 H 6.875986 4.680848 5.931272 5.328859 7.536213 38 H 3.770961 5.616131 5.062189 5.617528 3.252457 39 H 4.681089 7.214950 3.372755 7.352397 4.242114 40 H 4.580820 8.522943 2.162813 9.985981 5.831110 41 H 5.642858 9.387576 2.141175 9.780420 5.305406 42 H 1.081180 6.858519 4.880090 8.272808 3.151691 43 H 7.552664 1.079864 9.795262 2.942288 8.481927 44 H 3.134988 8.546298 5.756487 8.772051 1.080450 45 H 9.152437 2.727493 11.316737 2.161729 9.681663 46 H 7.463493 4.030513 8.801404 2.146141 7.229558 47 H 10.960920 5.069863 13.168340 3.406348 11.127725 48 H 9.617983 5.891159 11.098935 3.406482 9.095104 26 27 28 29 30 26 C 0.000000 27 C 2.416188 0.000000 28 C 1.385808 2.791090 0.000000 29 C 2.790250 1.386878 2.427748 0.000000 30 C 2.407525 2.408020 1.399992 1.398937 0.000000 31 C 3.722102 3.723227 2.455830 2.455825 1.438428 32 H 6.806885 6.149350 8.076259 7.528388 8.390637 33 H 5.785973 4.974248 6.886353 6.218000 7.071329 34 H 6.997825 6.440644 8.230904 7.761755 8.566723 35 H 6.180120 4.648637 7.118578 5.831987 6.968619 36 H 7.650708 6.338290 8.706046 7.573118 8.671382 37 H 6.464909 5.523885 7.556084 6.764502 7.685755 38 H 6.953131 5.265104 7.815778 6.354339 7.554530 39 H 8.742498 6.943330 9.628290 8.022458 9.307863 40 H 11.156703 10.229499 12.392137 11.561319 12.576725 41 H 11.161416 9.420668 12.092710 10.499983 11.791546 42 H 9.282624 8.604783 10.439498 9.840285 10.692030 43 H 2.916762 4.305426 4.248280 5.303937 5.279025 44 H 9.937546 8.453146 10.711248 9.345117 10.439436 45 H 1.084569 3.403674 2.134137 3.874695 3.386228 46 H 3.393886 1.083583 3.874588 2.149176 3.394927 47 H 2.149509 3.875172 1.084117 3.408310 2.156271 48 H 3.874434 2.150728 3.408203 1.084214 2.154815 31 32 33 34 35 31 C 0.000000 32 H 9.800089 0.000000 33 H 8.397649 3.330413 0.000000 34 H 9.946083 2.563682 1.782819 0.000000 35 H 8.217112 3.061727 4.264557 4.697799 0.000000 36 H 9.955407 2.504371 4.745760 4.523107 1.777705 37 H 8.997984 2.488844 4.908222 4.832370 1.774782 38 H 8.735427 4.038605 2.563194 3.505192 3.447945 39 H 10.464968 4.298127 4.512659 4.669857 3.444334 40 H 13.942065 4.520860 6.127648 4.696362 6.458780 41 H 12.941768 5.783427 6.577246 6.217423 5.487990 42 H 12.001878 4.679136 3.638096 2.535557 6.705976 43 H 6.621712 5.167880 4.627648 5.202179 5.929545 44 H 11.470763 6.866543 4.777045 5.186104 7.124585 45 H 4.587813 6.828999 5.987190 6.999339 6.639329 46 H 4.602096 5.586694 4.475017 5.943026 3.802175 47 H 2.673675 8.952908 7.779297 9.069826 8.135341 48 H 2.673172 8.063688 6.706767 8.303844 6.057333 36 37 38 39 40 36 H 0.000000 37 H 1.774221 0.000000 38 H 3.961101 4.799619 0.000000 39 H 3.088574 4.628625 2.395392 0.000000 40 H 4.981795 6.204118 5.991568 4.955607 0.000000 41 H 4.457726 6.227972 4.731081 2.502829 4.297044 42 H 6.205765 6.992024 4.581674 5.344912 4.209256 43 H 6.844018 5.658550 6.593768 8.269692 9.363674 44 H 7.148114 8.297507 3.770167 4.604463 6.607218 45 H 7.954824 6.670195 7.471623 9.246579 11.195845 46 H 5.516644 4.927335 4.348274 5.921683 9.466973 47 H 9.688723 8.464817 8.848659 10.687829 13.300263 48 H 7.824865 7.183865 6.449701 8.001279 11.901535 41 42 43 44 45 41 H 0.000000 42 H 6.126274 0.000000 43 H 10.429747 7.509277 0.000000 44 H 5.510216 4.167958 9.334240 0.000000 45 H 11.600156 9.301676 2.266078 10.378821 0.000000 46 H 8.398457 8.030338 4.774480 7.666990 4.294663 47 H 13.146022 11.265027 4.704504 11.654850 2.461921 48 H 10.444123 10.263406 6.324147 9.340521 4.958845 46 47 48 46 H 0.000000 47 H 4.958688 0.000000 48 H 2.485768 4.300615 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2892270 0.0617153 0.0598257 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3107.2945067272 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : TetraHydroFuran, Eps= 7.425700 Eps(inf)= 1.974025 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-44069.chk" B after Tr= 0.000427 0.000148 -0.000218 Rot= 1.000000 -0.000006 -0.000012 -0.000010 Ang= -0.00 deg. ExpMin= 1.17D-01 ExpMax= 2.19D+04 ExpMxC= 3.30D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 1009 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 1009 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= 41359107. Iteration 1 A*A^-1 deviation from unit magnitude is 4.00D-15 for 3682. Iteration 1 A*A^-1 deviation from orthogonality is 3.55D-15 for 1472 492. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 722. Iteration 1 A^-1*A deviation from orthogonality is 2.44D-15 for 3357 2937. Error on total polarization charges = 0.00946 SCF Done: E(RM062X) = -1794.87932438 A.U. after 10 cycles NFock= 10 Conv=0.84D-08 -V/T= 2.0070 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000037946 0.000004702 0.000003085 2 9 0.000002412 -0.000004480 -0.000000421 3 9 0.000002658 0.000002137 0.000001242 4 8 0.000004508 -0.000001903 0.000005014 5 7 0.000033417 0.000027418 0.000037897 6 7 0.000002375 0.000010636 -0.000011561 7 7 -0.000005915 -0.000005461 -0.000003326 8 7 -0.000000681 -0.000005823 0.000004574 9 7 -0.035993912 -0.010290668 0.016857220 10 6 0.000004817 0.000003770 -0.000006561 11 6 0.000000449 0.000002757 -0.000004164 12 6 -0.000007842 -0.000014193 -0.000013558 13 6 -0.000006257 0.000016869 0.000012942 14 6 0.000013401 -0.000000039 -0.000003385 15 6 0.000018012 -0.000012272 -0.000011328 16 6 -0.000002841 0.000006777 0.000000940 17 6 0.000002269 -0.000011475 -0.000003216 18 6 0.000017101 -0.000012534 -0.000044718 19 6 0.000001180 -0.000002200 0.000000100 20 6 0.000000100 0.000004963 0.000000804 21 6 -0.000020396 -0.000018961 -0.000013818 22 6 -0.000014355 0.000008893 0.000029051 23 6 -0.000002237 -0.000001808 -0.000000495 24 6 -0.000100966 -0.000023965 0.000044858 25 6 -0.000000134 -0.000001341 0.000003463 26 6 0.000168580 0.000018264 -0.000007668 27 6 0.000102064 0.000055530 -0.000115331 28 6 -0.000012685 -0.000134748 0.000419109 29 6 -0.000374039 0.000030665 -0.000245655 30 6 0.000900075 0.000255887 -0.000415779 31 6 0.035220148 0.010076085 -0.016496446 32 1 -0.000014254 -0.000001085 -0.000014473 33 1 -0.000000342 0.000003503 0.000000114 34 1 0.000004388 -0.000004779 0.000001975 35 1 -0.000004794 0.000004630 -0.000004888 36 1 -0.000000050 -0.000001868 0.000002667 37 1 0.000004375 0.000002115 -0.000005078 38 1 -0.000008161 0.000000874 -0.000003720 39 1 -0.000000598 0.000001797 0.000000318 40 1 0.000000016 0.000000370 0.000000222 41 1 -0.000000038 0.000001504 0.000000529 42 1 0.000007677 0.000005789 0.000010630 43 1 0.000002489 -0.000006924 0.000002842 44 1 -0.000000280 0.000001025 0.000005823 45 1 0.000019375 0.000004186 -0.000012491 46 1 0.000013009 0.000006612 -0.000010712 47 1 -0.000009247 -0.000002954 -0.000007537 48 1 -0.000002817 0.000001724 0.000010912 ------------------------------------------------------------------- Cartesian Forces: Max 0.035993912 RMS 0.004788057 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.041056966 RMS 0.002547081 Search for a local minimum. Step number 131 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 63 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 -1 0 0 0 -1 0 0 -1 0 -1 -1 0 0 -1 0 -1 0 ITU= 0 -1 -1 0 -1 0 0 -1 -1 0 0 -1 0 -1 -1 0 0 -1 0 0 Use linear search instead of GDIIS. Skip linear search -- no minimum in search direction. Steepest descent instead of Quadratic search. Steepest descent step scaled to max of 0.05000. Iteration 1 RMS(Cart)= 0.00313952 RMS(Int)= 0.00000015 Iteration 2 RMS(Cart)= 0.00000035 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29788 0.00002 0.00000 0.00002 0.00002 3.29790 R2 3.24215 -0.00004 0.00000 -0.00005 -0.00005 3.24210 R3 2.55464 0.00000 0.00000 0.00000 0.00000 2.55464 R4 2.53214 -0.00000 0.00000 -0.00000 -0.00000 2.53213 R5 2.65868 -0.00000 0.00000 -0.00000 -0.00000 2.65868 R6 1.83933 0.00000 0.00000 0.00000 0.00000 1.83934 R7 2.54912 0.00000 0.00000 0.00000 0.00000 2.54913 R8 2.74124 -0.00000 0.00000 -0.00001 -0.00001 2.74123 R9 2.53554 0.00000 0.00000 0.00000 0.00000 2.53555 R10 2.44881 -0.00002 0.00000 -0.00003 -0.00003 2.44878 R11 2.60883 -0.00002 0.00000 -0.00002 -0.00002 2.60880 R12 2.49834 -0.00000 0.00000 -0.00000 -0.00000 2.49834 R13 2.49887 -0.00000 0.00000 -0.00000 -0.00000 2.49887 R14 2.56131 0.00000 0.00000 0.00000 0.00000 2.56131 R15 2.22104 -0.04106 0.00000 -0.05000 -0.05000 2.17104 R16 2.93983 0.00000 0.00000 0.00000 0.00000 2.93983 R17 2.92471 0.00000 0.00000 0.00000 0.00000 2.92471 R18 2.89469 -0.00000 0.00000 -0.00000 -0.00000 2.89469 R19 2.89269 0.00000 0.00000 0.00000 0.00000 2.89269 R20 2.84858 -0.00000 0.00000 -0.00001 -0.00001 2.84858 R21 2.06947 -0.00000 0.00000 -0.00000 -0.00000 2.06947 R22 2.06506 0.00000 0.00000 0.00000 0.00000 2.06506 R23 2.05967 0.00000 0.00000 0.00000 0.00000 2.05967 R24 2.63334 -0.00000 0.00000 -0.00000 -0.00000 2.63333 R25 2.63704 0.00000 0.00000 0.00000 0.00000 2.63704 R26 2.06065 0.00000 0.00000 0.00000 0.00000 2.06065 R27 2.06426 -0.00000 0.00000 -0.00000 -0.00000 2.06426 R28 2.06364 -0.00000 0.00000 -0.00000 -0.00000 2.06364 R29 2.61507 -0.00000 0.00000 -0.00000 -0.00000 2.61507 R30 2.63055 -0.00000 0.00000 -0.00000 -0.00000 2.63055 R31 2.04781 -0.00000 0.00000 -0.00000 -0.00000 2.04781 R32 2.58573 0.00001 0.00000 0.00002 0.00002 2.58574 R33 2.78756 -0.00008 0.00000 -0.00010 -0.00010 2.78747 R34 2.62053 0.00000 0.00000 0.00000 0.00000 2.62053 R35 2.04592 -0.00000 0.00000 -0.00000 -0.00000 2.04592 R36 2.61807 0.00000 0.00000 0.00000 0.00000 2.61807 R37 2.04693 -0.00000 0.00000 -0.00000 -0.00000 2.04693 R38 2.04313 0.00000 0.00000 0.00000 0.00000 2.04313 R39 2.04065 0.00000 0.00000 0.00001 0.00001 2.04065 R40 2.64778 0.00013 0.00000 0.00015 0.00015 2.64793 R41 2.64690 0.00012 0.00000 0.00015 0.00015 2.64704 R42 2.04175 -0.00000 0.00000 -0.00000 -0.00000 2.04175 R43 2.61880 -0.00016 0.00000 -0.00019 -0.00019 2.61861 R44 2.04954 -0.00001 0.00000 -0.00002 -0.00002 2.04952 R45 2.62082 -0.00015 0.00000 -0.00019 -0.00019 2.62063 R46 2.04767 -0.00001 0.00000 -0.00001 -0.00001 2.04767 R47 2.64560 0.00030 0.00000 0.00037 0.00037 2.64597 R48 2.04868 -0.00001 0.00000 -0.00001 -0.00001 2.04867 R49 2.64361 0.00031 0.00000 0.00038 0.00038 2.64399 R50 2.04887 -0.00001 0.00000 -0.00001 -0.00001 2.04885 R51 2.71824 -0.00088 0.00000 -0.00107 -0.00107 2.71716 A1 1.56069 0.00000 0.00000 0.00001 0.00001 1.56070 A2 1.87647 -0.00000 0.00000 -0.00000 -0.00000 1.87647 A3 2.09764 -0.00000 0.00000 -0.00000 -0.00000 2.09764 A4 1.91308 0.00000 0.00000 0.00000 0.00000 1.91308 A5 2.26406 0.00000 0.00000 0.00000 0.00000 2.26407 A6 1.95079 -0.00002 0.00000 -0.00003 -0.00003 1.95076 A7 1.79293 -0.00000 0.00000 -0.00000 -0.00000 1.79292 A8 1.79177 0.00000 0.00000 0.00000 0.00000 1.79177 A9 1.87137 -0.00000 0.00000 -0.00000 -0.00000 1.87136 A10 1.90148 -0.00000 0.00000 -0.00000 -0.00000 1.90147 A11 1.92969 0.00000 0.00000 0.00000 0.00000 1.92969 A12 1.92140 0.00000 0.00000 0.00000 0.00000 1.92140 A13 1.91075 -0.00000 0.00000 -0.00000 -0.00000 1.91074 A14 1.92835 0.00000 0.00000 0.00000 0.00000 1.92835 A15 1.94036 0.00000 0.00000 0.00000 0.00000 1.94036 A16 1.94835 -0.00000 0.00000 -0.00000 -0.00000 1.94835 A17 1.85796 0.00000 0.00000 0.00000 0.00000 1.85796 A18 1.92053 -0.00000 0.00000 -0.00000 -0.00000 1.92053 A19 1.91223 -0.00000 0.00000 -0.00000 -0.00000 1.91223 A20 1.88228 0.00000 0.00000 0.00000 0.00000 1.88228 A21 1.92776 -0.00000 0.00000 -0.00000 -0.00000 1.92775 A22 1.89943 -0.00000 0.00000 -0.00000 -0.00000 1.89943 A23 1.87786 0.00000 0.00000 0.00000 0.00000 1.87786 A24 1.89344 0.00000 0.00000 0.00000 0.00000 1.89344 A25 1.95310 0.00000 0.00000 0.00000 0.00000 1.95310 A26 1.91165 -0.00000 0.00000 -0.00000 -0.00000 1.91165 A27 2.13272 -0.00000 0.00000 -0.00000 -0.00000 2.13271 A28 2.11512 0.00000 0.00000 0.00000 0.00000 2.11512 A29 2.03535 0.00000 0.00000 0.00000 0.00000 2.03535 A30 1.91672 0.00000 0.00000 0.00000 0.00000 1.91672 A31 1.92917 -0.00000 0.00000 -0.00000 -0.00000 1.92916 A32 1.91893 0.00000 0.00000 0.00000 0.00000 1.91893 A33 1.90343 0.00000 0.00000 0.00000 0.00000 1.90343 A34 1.89924 0.00000 0.00000 0.00000 0.00000 1.89924 A35 1.89592 0.00000 0.00000 0.00000 0.00000 1.89592 A36 1.98863 0.00001 0.00000 0.00001 0.00001 1.98864 A37 2.11412 0.00000 0.00000 0.00000 0.00000 2.11412 A38 2.18043 -0.00001 0.00000 -0.00001 -0.00001 2.18042 A39 2.07462 -0.00000 0.00000 -0.00000 -0.00000 2.07461 A40 2.04852 0.00000 0.00000 0.00000 0.00000 2.04853 A41 2.16001 -0.00000 0.00000 -0.00000 -0.00000 2.16001 A42 2.12733 -0.00000 0.00000 -0.00000 -0.00000 2.12733 A43 2.06259 0.00000 0.00000 0.00000 0.00000 2.06259 A44 2.09323 0.00000 0.00000 0.00000 0.00000 2.09324 A45 2.00319 0.00003 0.00000 0.00004 0.00004 2.00322 A46 2.07570 -0.00002 0.00000 -0.00002 -0.00002 2.07568 A47 2.20427 -0.00001 0.00000 -0.00001 -0.00001 2.20426 A48 2.04234 -0.00000 0.00000 -0.00000 -0.00000 2.04234 A49 2.11490 0.00000 0.00000 0.00000 0.00000 2.11490 A50 2.12594 0.00000 0.00000 0.00000 0.00000 2.12594 A51 2.06721 -0.00000 0.00000 -0.00000 -0.00000 2.06721 A52 2.12494 -0.00000 0.00000 -0.00000 -0.00000 2.12494 A53 2.09104 0.00000 0.00000 0.00000 0.00000 2.09104 A54 1.92545 -0.00000 0.00000 -0.00000 -0.00000 1.92545 A55 2.13948 0.00000 0.00000 0.00000 0.00000 2.13948 A56 2.21824 0.00000 0.00000 0.00000 0.00000 2.21824 A57 1.92145 -0.00002 0.00000 -0.00002 -0.00002 1.92142 A58 2.10986 0.00001 0.00000 0.00001 0.00001 2.10987 A59 2.25184 0.00001 0.00000 0.00002 0.00002 2.25186 A60 2.06681 -0.00000 0.00000 -0.00000 -0.00000 2.06681 A61 2.08225 -0.00000 0.00000 -0.00000 -0.00000 2.08225 A62 2.13413 0.00000 0.00000 0.00000 0.00000 2.13413 A63 2.11854 -0.00004 0.00000 -0.00004 -0.00004 2.11849 A64 2.08481 -0.00006 0.00000 -0.00007 -0.00007 2.08474 A65 2.07984 0.00009 0.00000 0.00011 0.00011 2.07995 A66 2.00136 0.00000 0.00000 0.00000 0.00000 2.00136 A67 2.12467 -0.00000 0.00000 -0.00000 -0.00000 2.12467 A68 2.15715 0.00000 0.00000 0.00000 0.00000 2.15715 A69 2.10630 0.00001 0.00000 0.00001 0.00001 2.10632 A70 2.09970 0.00001 0.00000 0.00002 0.00002 2.09972 A71 2.07711 -0.00002 0.00000 -0.00003 -0.00003 2.07708 A72 2.10536 0.00001 0.00000 0.00001 0.00001 2.10537 A73 2.07628 0.00001 0.00000 0.00001 0.00001 2.07629 A74 2.10155 -0.00002 0.00000 -0.00003 -0.00003 2.10152 A75 2.08715 -0.00009 0.00000 -0.00011 -0.00011 2.08704 A76 2.10296 0.00004 0.00000 0.00005 0.00005 2.10302 A77 2.09305 0.00005 0.00000 0.00006 0.00006 2.09311 A78 2.08785 -0.00009 0.00000 -0.00011 -0.00011 2.08773 A79 2.10325 0.00005 0.00000 0.00005 0.00005 2.10331 A80 2.09209 0.00005 0.00000 0.00006 0.00006 2.09215 A81 2.09984 0.00007 0.00000 0.00009 0.00009 2.09993 A82 2.09103 -0.00004 0.00000 -0.00005 -0.00005 2.09099 A83 2.09230 -0.00003 0.00000 -0.00004 -0.00004 2.09226 A84 3.14139 -0.00000 0.00000 -0.00000 -0.00000 3.14138 A85 3.14157 -0.00000 0.00000 -0.00000 -0.00000 3.14157 D1 0.00638 -0.00000 0.00000 -0.00000 -0.00000 0.00638 D2 -3.13723 0.00000 0.00000 0.00000 0.00000 -3.13722 D3 -0.00628 0.00000 0.00000 0.00000 0.00000 -0.00627 D4 3.12706 -0.00000 0.00000 -0.00000 -0.00000 3.12706 D5 -2.89408 -0.00001 0.00000 -0.00001 -0.00001 -2.89409 D6 -0.81511 -0.00001 0.00000 -0.00001 -0.00001 -0.81511 D7 1.30723 -0.00000 0.00000 -0.00000 -0.00000 1.30722 D8 3.02988 -0.00001 0.00000 -0.00001 -0.00001 3.02987 D9 0.01416 0.00000 0.00000 0.00000 0.00000 0.01417 D10 -1.02171 0.00001 0.00000 0.00001 0.00001 -1.02170 D11 1.05512 0.00001 0.00000 0.00001 0.00001 1.05513 D12 3.12504 0.00001 0.00000 0.00001 0.00001 3.12505 D13 1.96552 -0.00000 0.00000 -0.00000 -0.00000 1.96551 D14 -2.24084 -0.00000 0.00000 -0.00001 -0.00001 -2.24084 D15 -0.17092 -0.00000 0.00000 -0.00001 -0.00001 -0.17092 D16 -0.02000 -0.00000 0.00000 -0.00000 -0.00000 -0.02000 D17 3.12789 0.00000 0.00000 0.00000 0.00000 3.12789 D18 -3.02003 0.00001 0.00000 0.00001 0.00001 -3.02002 D19 0.12786 0.00002 0.00000 0.00002 0.00002 0.12788 D20 -0.00452 0.00000 0.00000 0.00000 0.00000 -0.00452 D21 3.13918 -0.00000 0.00000 -0.00000 -0.00000 3.13917 D22 -0.00053 -0.00000 0.00000 -0.00000 -0.00000 -0.00053 D23 -3.13546 0.00001 0.00000 0.00001 0.00001 -3.13545 D24 -0.00416 -0.00000 0.00000 -0.00000 -0.00000 -0.00416 D25 3.13212 -0.00000 0.00000 -0.00000 -0.00000 3.13212 D26 0.01610 0.00000 0.00000 0.00000 0.00000 0.01610 D27 -3.13214 -0.00000 0.00000 -0.00001 -0.00001 -3.13215 D28 -0.00731 -0.00000 0.00000 -0.00000 -0.00000 -0.00731 D29 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D66 0.87800 0.00001 0.00000 0.00001 0.00001 0.87801 D67 -0.17633 0.00000 0.00000 0.00000 0.00000 -0.17633 D68 2.96302 0.00001 0.00000 0.00001 0.00001 2.96303 D69 0.00786 0.00000 0.00000 0.00000 0.00000 0.00786 D70 3.14069 0.00000 0.00000 0.00000 0.00000 3.14069 D71 -3.13498 -0.00000 0.00000 -0.00000 -0.00000 -3.13498 D72 -0.00215 -0.00000 0.00000 -0.00000 -0.00000 -0.00215 D73 3.14023 -0.00000 0.00000 -0.00000 -0.00000 3.14022 D74 0.00768 -0.00000 0.00000 -0.00000 -0.00000 0.00768 D75 -0.00013 0.00000 0.00000 0.00000 0.00000 -0.00013 D76 -3.13268 0.00000 0.00000 0.00000 0.00000 -3.13268 D77 3.13580 0.00000 0.00000 0.00000 0.00000 3.13580 D78 -0.00396 0.00000 0.00000 0.00000 0.00000 -0.00396 D79 0.00285 0.00000 0.00000 0.00000 0.00000 0.00285 D80 -3.13691 0.00000 0.00000 0.00000 0.00000 -3.13691 D81 0.00153 -0.00000 0.00000 -0.00000 -0.00000 0.00153 D82 -3.13980 0.00000 0.00000 0.00000 0.00000 -3.13980 D83 3.13392 -0.00000 0.00000 -0.00000 -0.00000 3.13392 D84 -0.00741 0.00000 0.00000 0.00000 0.00000 -0.00741 D85 0.00528 -0.00000 0.00000 -0.00000 -0.00000 0.00528 D86 -3.12719 0.00000 0.00000 0.00000 0.00000 -3.12719 D87 3.13964 -0.00001 0.00000 -0.00001 -0.00001 3.13963 D88 0.00716 -0.00001 0.00000 -0.00001 -0.00001 0.00716 D89 -2.96517 0.00000 0.00000 0.00000 0.00000 -2.96517 D90 0.17634 0.00001 0.00000 0.00001 0.00001 0.17635 D91 0.18393 0.00001 0.00000 0.00001 0.00001 0.18395 D92 -2.95774 0.00002 0.00000 0.00002 0.00002 -2.95773 D93 3.14091 -0.00000 0.00000 -0.00000 -0.00000 3.14091 D94 -0.00131 -0.00000 0.00000 -0.00000 -0.00000 -0.00131 D95 -0.00253 -0.00000 0.00000 -0.00000 -0.00000 -0.00253 D96 3.13845 -0.00000 0.00000 -0.00000 -0.00000 3.13845 D97 3.14018 -0.00000 0.00000 -0.00000 -0.00000 3.14018 D98 -0.00079 -0.00000 0.00000 -0.00000 -0.00000 -0.00079 D99 -0.00167 -0.00000 0.00000 -0.00000 -0.00000 -0.00167 D100 3.14055 -0.00000 0.00000 -0.00000 -0.00000 3.14055 D101 -3.13379 0.00000 0.00000 0.00001 0.00001 -3.13379 D102 0.02066 0.00000 0.00000 0.00000 0.00000 0.02067 D103 0.00788 0.00000 0.00000 0.00000 0.00000 0.00788 D104 -3.12085 -0.00000 0.00000 -0.00000 -0.00000 -3.12085 D105 3.13544 -0.00001 0.00000 -0.00001 -0.00001 3.13543 D106 -0.00357 -0.00000 0.00000 -0.00000 -0.00000 -0.00357 D107 -0.00623 -0.00000 0.00000 -0.00000 -0.00000 -0.00624 D108 3.13794 0.00000 0.00000 0.00000 0.00000 3.13794 D109 -0.00427 0.00000 0.00000 0.00000 0.00000 -0.00427 D110 -3.13949 0.00000 0.00000 0.00000 0.00000 -3.13949 D111 3.12463 0.00000 0.00000 0.00000 0.00000 3.12463 D112 -0.01059 0.00000 0.00000 0.00000 0.00000 -0.01059 D113 0.00101 0.00000 0.00000 0.00000 0.00000 0.00102 D114 -3.13904 0.00000 0.00000 0.00000 0.00000 -3.13903 D115 3.13999 -0.00000 0.00000 -0.00000 -0.00000 3.13999 D116 -0.00006 -0.00000 0.00000 -0.00000 -0.00000 -0.00006 D117 -0.00107 -0.00000 0.00000 -0.00000 -0.00000 -0.00107 D118 -3.13957 -0.00000 0.00000 -0.00000 -0.00000 -3.13958 D119 3.13419 -0.00000 0.00000 -0.00000 -0.00000 3.13419 D120 -0.00432 -0.00000 0.00000 -0.00000 -0.00000 -0.00432 D121 0.00269 -0.00000 0.00000 -0.00000 -0.00000 0.00268 D122 3.14119 0.00000 0.00000 0.00000 0.00000 3.14119 D123 -3.14044 -0.00000 0.00000 -0.00000 -0.00000 -3.14044 D124 -0.00193 0.00000 0.00000 0.00000 0.00000 -0.00193 Item Value Threshold Converged? Maximum Force 0.041057 0.000002 NO RMS Force 0.002547 0.000001 NO Maximum Displacement 0.044442 0.000006 NO RMS Displacement 0.003140 0.000004 NO Predicted change in Energy=-1.968773D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.755438 -1.549821 2.613335 2 9 0 -3.555778 -0.924803 1.740380 3 9 0 -6.938228 -0.986709 -1.492106 4 8 0 -0.783523 0.307679 -1.221381 5 7 0 -2.203075 2.003434 0.787130 6 7 0 1.569043 -1.037990 0.239249 7 7 0 -1.992523 2.743916 -0.320566 8 7 0 -3.828271 3.466170 0.769908 9 7 0 8.686872 0.775065 -1.730616 10 6 0 -1.506430 -0.179582 -0.117124 11 6 0 -0.867186 -1.538631 0.288486 12 6 0 -1.387363 0.832551 1.047672 13 6 0 -2.976119 -0.397463 -0.489908 14 6 0 -0.780025 -2.487993 -0.909134 15 6 0 0.498228 -1.350355 0.898782 16 6 0 -3.934627 -0.764521 0.452628 17 6 0 -3.419960 -0.237077 -1.803144 18 6 0 2.668127 -0.932064 1.067878 19 6 0 -5.269932 -0.968660 0.152148 20 6 0 -4.751581 -0.432875 -2.158371 21 6 0 -3.306524 2.436823 1.415521 22 6 0 2.414072 -1.171825 2.390852 23 6 0 -5.651808 -0.795386 -1.169649 24 6 0 3.972863 -0.574086 0.480231 25 6 0 -2.990960 3.609827 -0.286192 26 6 0 5.156096 -0.655170 1.226432 27 6 0 4.033577 -0.143819 -0.851421 28 6 0 6.372943 -0.306478 0.662620 29 6 0 5.246165 0.205782 -1.426371 30 6 0 6.419383 0.126290 -0.668199 31 6 0 7.679732 0.486934 -1.258876 32 1 0 -1.519836 -1.972350 1.053481 33 1 0 -0.342773 1.142145 1.132269 34 1 0 -1.718257 0.404409 1.993799 35 1 0 -0.119008 -2.066977 -1.667347 36 1 0 -1.768820 -2.645723 -1.345774 37 1 0 -0.381174 -3.453488 -0.590913 38 1 0 -1.021747 1.244271 -1.337248 39 1 0 -2.693939 0.039932 -2.558437 40 1 0 -5.980469 -1.249298 0.919300 41 1 0 -5.093384 -0.309358 -3.178771 42 1 0 -3.676289 1.981236 2.323631 43 1 0 3.092896 -1.140497 3.230095 44 1 0 -3.111451 4.368721 -1.045753 45 1 0 5.132867 -1.004300 2.252999 46 1 0 3.116950 -0.085658 -1.426361 47 1 0 7.286781 -0.372238 1.242163 48 1 0 5.290629 0.540825 -2.456552 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.442891 0.000000 3 F 8.738663 4.679077 0.000000 4 O 4.530315 4.239862 6.295167 0.000000 5 N 4.971262 3.363490 6.046283 2.987444 0.000000 6 N 2.561291 5.341348 8.681813 3.078771 4.876403 7 N 5.881772 4.488961 6.304765 2.865030 1.348939 8 N 7.040510 4.505187 5.883594 4.817861 2.186586 9 N 9.337165 12.838218 15.725917 9.495586 11.244504 10 C 3.801185 2.864525 5.660959 1.406912 2.463442 11 C 2.835129 3.116619 6.350802 2.386537 3.818308 12 C 3.566313 2.875788 6.369637 2.405975 1.450598 13 C 4.988243 2.363953 4.129154 2.416559 2.827142 14 C 3.955452 4.143463 6.365310 2.813057 5.007523 15 C 1.745176 4.162252 7.819812 2.981116 4.307830 16 C 5.223223 1.351858 3.585104 3.725772 3.282033 17 C 6.217920 3.612198 3.610665 2.754271 3.634586 18 C 2.535437 6.260137 9.941759 4.323374 5.694258 19 C 6.534544 2.337247 2.342458 4.862457 4.317656 20 C 7.371839 4.107577 2.352034 4.143894 4.594177 21 C 5.816152 3.386471 5.776169 4.225167 1.341753 22 C 1.715647 6.010262 10.128037 5.045966 5.828571 23 C 7.478833 3.588642 1.339948 4.991956 4.853466 24 C 3.981710 7.641427 11.095597 5.127982 6.699254 25 C 7.004621 4.998887 6.177644 4.080629 2.086451 26 C 4.699967 8.731185 12.400525 6.495994 7.836999 27 C 4.972683 8.057647 11.022770 4.852337 6.796423 28 C 6.075159 10.006168 13.501586 7.425743 8.882527 29 C 6.290310 9.422353 12.242785 6.034032 7.976359 30 C 6.757077 10.315517 13.429198 7.226394 8.943625 31 C 8.190741 11.714317 14.693902 8.465236 10.205673 32 H 2.790797 2.390448 6.067163 3.303889 4.042847 33 H 3.262868 3.868524 7.410762 2.535796 2.078861 34 H 3.212788 2.281997 6.429217 3.349696 2.061063 35 H 4.399585 4.972781 6.906479 2.505885 5.189994 36 H 4.821558 3.959688 5.431070 3.115906 5.133470 37 H 3.896542 4.680522 7.063434 3.834808 5.915768 38 H 5.154847 4.538501 6.325030 0.973334 2.546536 39 H 6.416599 4.489243 4.495002 2.347147 3.910128 40 H 6.952158 2.580425 2.607898 5.832233 4.986626 41 H 8.324419 5.190476 2.589806 4.773574 5.425058 42 H 5.673843 2.966440 5.831705 4.871961 2.128777 43 H 2.451867 6.816938 11.088115 6.077786 6.625684 44 H 7.960584 5.998446 6.597279 4.684245 3.127169 45 H 4.425983 8.704117 12.638729 6.985434 8.062958 46 H 4.903026 7.433554 10.095684 3.925611 6.129153 47 H 6.776818 10.868056 14.498437 8.465291 9.793275 48 H 7.116356 9.900567 12.361572 6.202849 8.295559 6 7 8 9 10 6 N 0.000000 7 N 5.225032 0.000000 8 N 7.049827 2.254053 0.000000 9 N 7.604670 10.950529 13.043138 0.000000 10 C 3.212850 2.970609 4.412401 10.364271 0.000000 11 C 2.487625 4.469625 5.835052 10.035436 1.555689 12 C 3.590656 2.427265 3.601546 10.450473 1.547688 13 C 4.647628 3.296120 4.152224 11.787262 1.531805 14 C 2.989885 5.402725 6.896596 10.047115 2.546312 15 C 1.295840 4.945069 6.475656 8.859178 2.534054 16 C 5.514590 4.083960 4.243905 12.901128 2.561818 17 C 5.450044 3.622421 4.527842 12.149282 2.550993 18 C 1.380519 6.096086 7.850888 6.853549 4.404247 19 C 6.839881 4.974745 4.704012 14.190762 3.854750 20 C 6.787123 4.591507 4.962850 13.499411 3.842115 21 C 6.101565 2.198841 1.322343 12.510042 3.526317 22 C 2.315466 6.488675 7.943885 7.754025 4.758658 23 C 7.361015 5.161198 5.024742 14.435329 4.321016 24 C 2.460005 6.872863 8.790066 5.378655 5.525859 25 C 6.532375 1.322066 1.355387 12.103470 4.073332 26 C 3.740057 8.065342 9.895085 4.822456 6.813265 27 C 2.839547 6.703335 8.801669 4.823949 5.588573 28 C 4.877685 8.958381 10.877001 3.500225 7.918878 29 C 4.224036 7.750066 9.889346 3.500730 6.889134 30 C 5.069991 8.816631 10.873701 2.586724 7.950834 31 C 6.473815 9.976317 12.059267 1.148864 9.280809 32 H 3.328240 4.935038 5.914963 10.930525 2.141147 33 H 3.034060 2.719940 4.204889 9.479733 2.159177 34 H 3.995661 3.302243 3.914646 11.057819 2.200434 35 H 2.746532 5.335595 7.093276 9.253363 2.808984 36 H 4.029694 5.490839 6.787687 11.007787 2.767721 37 H 3.213588 6.409161 7.849585 10.070205 3.494157 38 H 3.795557 2.055477 4.153736 9.727906 1.936744 39 H 5.211716 3.579327 4.909552 11.434534 2.723669 40 H 7.583024 5.778126 5.185549 15.041641 4.715452 41 H 7.523410 5.206453 5.607780 13.898509 4.717707 42 H 6.401085 3.226226 2.154573 13.066733 3.915956 43 H 3.358243 7.318289 8.670436 7.718199 5.768972 44 H 7.265726 2.101877 2.150594 12.352482 4.911772 45 H 4.093552 8.452429 10.123570 5.627279 7.097740 46 H 2.465200 5.944408 8.104022 5.644239 4.806097 47 H 5.843081 9.912519 11.768636 3.480513 8.899738 48 H 4.859033 7.903186 10.105545 3.480849 7.224398 11 12 13 14 15 11 C 0.000000 12 C 2.543512 0.000000 13 C 2.521064 2.530066 0.000000 14 C 1.530744 3.901789 3.060865 0.000000 15 C 1.507402 2.888373 3.861030 2.489319 0.000000 16 C 3.167868 3.064844 1.393500 3.843991 4.493602 17 C 3.547621 3.660970 1.395459 3.582615 4.887943 18 C 3.670670 4.422813 5.879627 4.268401 2.216309 19 C 4.441580 4.372718 2.449505 4.857360 5.828792 20 C 4.722111 4.816428 2.436655 4.642990 6.143976 21 C 4.798418 2.528276 3.431181 6.003417 5.393132 22 C 3.914223 4.502506 6.160566 4.777495 2.434873 23 C 5.056796 5.074660 2.789211 5.164015 6.512245 24 C 4.938945 5.570694 7.018598 5.308796 3.584811 25 C 5.598865 3.473324 4.012492 6.516110 6.179159 26 C 6.159559 6.712833 8.315357 6.569430 4.720845 27 C 5.221337 5.826358 7.023594 5.354368 4.125244 28 C 7.353750 7.852898 9.420274 7.641621 5.971410 29 C 6.584585 7.107561 8.297399 6.621097 5.510971 30 C 7.535336 8.024232 9.411778 7.663159 6.300476 31 C 8.918915 9.362255 10.720104 8.974408 7.720435 32 H 1.095117 2.808033 2.642551 2.159876 2.117402 33 H 2.858941 1.092783 3.454905 4.187651 2.640901 34 H 2.721731 1.089932 2.897243 4.203960 3.031677 35 H 2.159676 4.169810 3.512367 1.090452 2.734875 36 H 2.170116 4.239396 2.691607 1.092359 3.443183 37 H 2.162458 4.697606 4.010390 1.092029 2.723179 38 H 3.226677 2.447659 2.689396 3.764506 3.747297 39 H 3.732809 3.916555 2.133015 3.574027 4.906647 40 H 5.160165 5.044521 3.426019 5.649969 6.479517 41 H 5.603011 5.735971 3.423529 5.338798 6.998302 42 H 4.941897 2.861247 3.750260 6.230018 5.527775 43 H 4.949123 5.359908 7.157058 5.826532 3.494477 44 H 6.458617 4.456390 4.800395 7.243530 7.036962 45 H 6.336044 6.880424 8.581810 6.867513 4.840821 46 H 4.574404 5.220420 6.172493 4.607077 3.723367 47 H 8.291993 8.759573 10.408066 8.612657 6.867247 48 H 7.055356 7.547203 8.549105 6.958526 6.148328 16 17 18 19 20 16 C 0.000000 17 C 2.373096 0.000000 18 C 6.633474 6.766874 0.000000 19 C 1.383835 2.789404 7.990787 0.000000 20 C 2.755851 1.392027 8.106167 2.427808 0.000000 21 C 3.401511 4.185978 6.867802 4.128970 4.805836 22 C 6.650458 7.245639 1.368316 8.006059 8.519863 23 C 2.362508 2.386246 8.616643 1.386723 1.385421 24 C 7.909831 7.744753 1.475063 9.257028 9.115815 25 C 4.535557 4.157385 7.381568 5.133068 4.790436 26 C 9.124252 9.105046 2.508345 10.485915 10.472266 27 C 8.098030 7.514632 2.483846 9.393763 8.886545 28 C 10.319879 10.098800 3.779054 11.672857 11.477326 29 C 9.421203 8.685609 3.763276 10.698566 10.044831 30 C 10.452528 9.911247 4.266849 11.769111 11.283782 31 C 11.806300 11.136587 5.704692 13.107384 12.497707 32 H 2.766060 3.844730 4.315257 3.985349 4.809381 33 H 4.122949 4.470792 3.656776 5.449131 5.722464 34 H 2.941751 4.209997 4.678018 4.229821 5.209857 35 H 4.555177 3.776673 4.066646 5.572152 4.936813 36 H 3.385837 2.955847 5.333746 4.161021 3.801825 37 H 4.576740 4.587921 4.290386 5.534118 5.539087 38 H 3.965321 2.857075 4.912865 5.016218 4.171178 39 H 3.354543 1.083654 6.545739 3.873018 2.148835 40 H 2.153662 3.872015 8.655688 1.082656 3.413029 41 H 3.838873 2.167469 8.869208 3.400128 1.083191 42 H 3.332652 4.692216 7.093367 3.994611 5.203127 43 H 7.565829 8.280517 2.213381 8.912922 9.543171 44 H 5.410447 4.677841 8.122147 5.880616 5.194543 45 H 9.247610 9.496936 2.735813 10.612873 10.839236 46 H 7.329134 6.549511 2.671905 8.579695 7.910132 47 H 11.255988 11.132227 4.655722 12.618038 12.509575 48 H 9.760769 8.769632 4.633414 10.982227 10.093711 21 22 23 24 25 21 C 0.000000 22 C 6.833654 0.000000 23 C 4.757166 8.824811 0.000000 24 C 7.932831 2.537241 9.767567 0.000000 25 C 2.090776 7.697086 5.221733 8.160108 0.000000 26 C 9.011776 3.023492 11.071208 1.401225 9.319482 27 C 8.104062 3.767218 9.712492 1.400755 7.984577 28 C 10.088837 4.405482 12.173368 2.421831 10.194134 29 C 9.284523 4.948711 10.946874 2.421699 8.985419 30 C 10.211450 5.204365 12.116707 2.791931 10.041689 31 C 11.473982 6.618094 13.393366 4.229791 11.160745 32 H 4.771177 4.231434 4.837431 5.696797 5.926181 33 H 3.246573 3.812963 6.102352 4.689916 3.887721 34 H 2.643427 4.440530 5.188423 5.969689 4.134348 35 H 6.320486 4.866906 5.698817 4.856359 6.510131 36 H 5.985111 5.799253 4.304923 6.371255 6.461288 37 H 6.875987 4.680845 5.931275 5.328784 7.536196 38 H 3.770958 5.616147 5.062189 5.617453 3.252442 39 H 4.681098 7.214956 3.372755 7.352331 4.242106 40 H 4.580797 8.522897 2.162814 9.985865 5.831077 41 H 5.642862 9.387568 2.141175 9.780347 5.305394 42 H 1.081180 6.858485 4.880093 8.272685 3.151691 43 H 7.552647 1.079867 9.795239 2.942264 8.481931 44 H 3.134988 8.546304 5.756454 8.771970 1.080450 45 H 9.152378 2.727438 11.316686 2.161805 9.681644 46 H 7.463258 4.030498 8.801178 2.146216 7.229327 47 H 10.960793 5.069726 13.168256 3.406368 11.127654 48 H 9.617630 5.891102 11.098581 3.406498 9.094722 26 27 28 29 30 26 C 0.000000 27 C 2.416402 0.000000 28 C 1.385708 2.791310 0.000000 29 C 2.790468 1.386779 2.428152 0.000000 30 C 2.407530 2.408028 1.400187 1.399137 0.000000 31 C 3.721544 3.722675 2.455472 2.455473 1.437860 32 H 6.806831 6.149193 8.076130 7.528127 8.390452 33 H 5.785911 4.974050 6.886213 6.217688 7.071097 34 H 6.997734 6.440452 8.230730 7.761455 8.566491 35 H 6.180120 4.648466 7.118535 5.831688 6.968449 36 H 7.650687 6.338117 8.705976 7.572819 8.671208 37 H 6.464881 5.523749 7.555999 6.764258 7.685594 38 H 6.953134 5.264895 7.815736 6.353984 7.554332 39 H 8.742508 6.943137 9.628269 8.022115 9.307691 40 H 11.156630 10.229304 12.391997 11.561001 12.576515 41 H 11.161417 9.420476 12.092681 10.499644 11.791377 42 H 9.282538 8.604583 10.439333 9.839967 10.691795 43 H 2.916677 4.305464 4.248085 5.303933 5.278917 44 H 9.937536 8.452940 10.711197 9.344767 10.439232 45 H 1.084561 3.403864 2.134022 3.874906 3.386259 46 H 3.394078 1.083579 3.874802 2.149068 3.394966 47 H 2.149446 3.875384 1.084110 3.408709 2.156476 48 H 3.874645 2.150666 3.408601 1.084207 2.155025 31 32 33 34 35 31 C 0.000000 32 H 9.799343 0.000000 33 H 8.396872 3.330430 0.000000 34 H 9.945295 2.563698 1.782820 0.000000 35 H 8.216426 3.061728 4.264550 4.697801 0.000000 36 H 9.954709 2.504365 4.745762 4.523119 1.777705 37 H 8.997294 2.488846 4.908225 4.832379 1.774782 38 H 8.734725 4.038605 2.563192 3.505192 3.447937 39 H 10.464307 4.298109 4.512667 4.669866 3.444326 40 H 13.941307 4.520846 6.127640 4.696354 6.458797 41 H 12.941118 5.783402 6.577251 6.217429 5.487990 42 H 12.001104 4.679147 3.638097 2.535560 6.705981 43 H 6.621061 5.167875 4.627651 5.202149 5.929556 44 H 11.470105 6.866527 4.777044 5.186100 7.124556 45 H 4.587326 6.828941 5.987145 6.999254 6.639322 46 H 4.601618 5.586503 4.474793 5.942802 3.801990 47 H 2.673533 8.952791 7.779173 9.069667 8.135300 48 H 2.673040 8.063425 6.706448 8.303537 6.057033 36 37 38 39 40 36 H 0.000000 37 H 1.774221 0.000000 38 H 3.961092 4.799613 0.000000 39 H 3.088550 4.628608 2.395404 0.000000 40 H 4.981822 6.204135 5.991563 4.955607 0.000000 41 H 4.457713 6.227959 4.731088 2.502828 4.297045 42 H 6.205782 6.992037 4.581676 5.344928 4.209245 43 H 6.844017 5.658550 6.593788 8.269703 9.363630 44 H 7.148084 8.297484 3.770149 4.604448 6.607181 45 H 7.954793 6.670158 7.471628 9.246580 11.195759 46 H 5.516447 4.927183 4.348041 5.921470 9.466743 47 H 9.688657 8.464739 8.848621 10.687807 13.300128 48 H 7.824560 7.183627 6.449323 8.000913 11.901200 41 42 43 44 45 41 H 0.000000 42 H 6.126288 0.000000 43 H 10.429743 7.509246 0.000000 44 H 5.510195 4.167958 9.334253 0.000000 45 H 11.600141 9.301594 2.265998 10.378820 0.000000 46 H 8.398248 8.030106 4.774500 7.666768 4.294825 47 H 13.145991 11.264872 4.704335 11.654805 2.461836 48 H 10.443760 10.263068 6.324147 9.340133 4.959049 46 47 48 46 H 0.000000 47 H 4.958895 0.000000 48 H 2.485690 4.301023 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2893736 0.0617629 0.0598734 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3108.1731478837 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : TetraHydroFuran, Eps= 7.425700 Eps(inf)= 1.974025 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-44069.chk" B after Tr= -0.000429 -0.000141 0.000226 Rot= 1.000000 0.000005 0.000012 0.000010 Ang= 0.00 deg. ExpMin= 1.17D-01 ExpMax= 2.19D+04 ExpMxC= 3.30D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 1009 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 1009 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= 41336832. Iteration 1 A*A^-1 deviation from unit magnitude is 4.44D-15 for 241. Iteration 1 A*A^-1 deviation from orthogonality is 3.27D-15 for 1344 232. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 2045. Iteration 1 A^-1*A deviation from orthogonality is 2.55D-15 for 1344 232. Error on total polarization charges = 0.00945 SCF Done: E(RM062X) = -1794.87981408 A.U. after 10 cycles NFock= 10 Conv=0.79D-08 -V/T= 2.0070 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000020459 -0.000008845 -0.000005429 2 9 0.000000136 -0.000004304 -0.000000886 3 9 -0.000002037 0.000001541 -0.000000015 4 8 0.000001178 0.000003851 0.000000131 5 7 0.000030538 0.000029970 0.000036437 6 7 -0.000002395 -0.000000247 0.000004645 7 7 -0.000007897 -0.000004957 -0.000000352 8 7 -0.000002889 -0.000001914 0.000002331 9 7 0.020418649 0.005844229 -0.009565914 10 6 0.000006336 -0.000003214 -0.000004466 11 6 0.000004167 0.000003325 -0.000001768 12 6 -0.000004342 -0.000017701 -0.000012209 13 6 -0.000005293 0.000020176 0.000011175 14 6 0.000008552 0.000003408 -0.000002776 15 6 -0.000014221 -0.000021977 0.000022959 16 6 -0.000000791 0.000006628 0.000001552 17 6 0.000001970 -0.000011601 -0.000001710 18 6 -0.000002638 -0.000022231 0.000021036 19 6 -0.000000043 -0.000002374 -0.000000465 20 6 -0.000001448 0.000004283 0.000001152 21 6 -0.000016063 -0.000020902 -0.000015124 22 6 0.000002365 0.000022431 -0.000014392 23 6 0.000001779 -0.000001140 0.000000111 24 6 0.000055812 0.000015857 -0.000030148 25 6 -0.000001571 -0.000000706 0.000004188 26 6 -0.000093581 -0.000022736 -0.000001516 27 6 -0.000059507 -0.000019936 0.000067202 28 6 0.000006934 0.000079791 -0.000238975 29 6 0.000211309 -0.000011015 0.000139252 30 6 -0.000510711 -0.000144922 0.000233989 31 6 -0.019981060 -0.005712797 0.009359504 32 1 -0.000015560 -0.000001194 -0.000014911 33 1 -0.000000933 0.000001076 0.000000206 34 1 0.000005976 -0.000005016 0.000001170 35 1 -0.000004290 0.000004272 -0.000004206 36 1 -0.000001500 -0.000003659 -0.000000106 37 1 0.000004847 0.000002255 -0.000004316 38 1 -0.000007303 -0.000002072 -0.000003370 39 1 0.000000048 0.000002006 0.000000875 40 1 -0.000000149 0.000000288 0.000000147 41 1 -0.000000391 0.000001471 0.000000359 42 1 0.000007887 0.000005456 0.000010254 43 1 0.000000823 -0.000005247 -0.000005168 44 1 -0.000000416 0.000001168 0.000005854 45 1 -0.000010490 -0.000005755 0.000003978 46 1 -0.000007909 -0.000000468 0.000005202 47 1 0.000006170 -0.000003164 0.000000374 48 1 0.000000417 0.000006610 -0.000005860 ------------------------------------------------------------------- Cartesian Forces: Max 0.020418649 RMS 0.002716410 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.023292811 RMS 0.001445036 Search for a local minimum. Step number 132 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 63 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 -1 0 0 0 -1 0 0 -1 0 -1 -1 0 0 -1 0 -1 ITU= 0 0 -1 -1 0 -1 0 0 -1 -1 0 0 -1 0 -1 -1 0 0 -1 0 Use linear search instead of GDIIS. Skip linear search -- no minimum in search direction. Steepest descent instead of Quadratic search. Steepest descent step scaled to max of 0.05000. Iteration 1 RMS(Cart)= 0.00313638 RMS(Int)= 0.00000013 Iteration 2 RMS(Cart)= 0.00000035 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29790 -0.00001 0.00000 -0.00003 -0.00003 3.29788 R2 3.24210 0.00002 0.00000 0.00005 0.00005 3.24215 R3 2.55464 -0.00000 0.00000 -0.00000 -0.00000 2.55464 R4 2.53213 0.00000 0.00000 0.00000 0.00000 2.53214 R5 2.65868 0.00000 0.00000 0.00000 0.00000 2.65868 R6 1.83934 -0.00000 0.00000 -0.00000 -0.00000 1.83933 R7 2.54913 -0.00000 0.00000 -0.00000 -0.00000 2.54913 R8 2.74123 0.00000 0.00000 0.00001 0.00001 2.74124 R9 2.53555 -0.00000 0.00000 -0.00000 -0.00000 2.53554 R10 2.44878 0.00001 0.00000 0.00003 0.00003 2.44881 R11 2.60880 0.00001 0.00000 0.00002 0.00002 2.60883 R12 2.49834 0.00000 0.00000 0.00000 0.00000 2.49834 R13 2.49887 0.00000 0.00000 0.00000 0.00000 2.49887 R14 2.56131 -0.00000 0.00000 -0.00000 -0.00000 2.56131 R15 2.17104 0.02329 0.00000 0.05000 0.05000 2.22104 R16 2.93983 0.00000 0.00000 0.00000 0.00000 2.93983 R17 2.92471 -0.00000 0.00000 -0.00000 -0.00000 2.92471 R18 2.89469 0.00000 0.00000 0.00000 0.00000 2.89469 R19 2.89269 -0.00000 0.00000 -0.00000 -0.00000 2.89269 R20 2.84858 0.00000 0.00000 0.00001 0.00001 2.84858 R21 2.06947 0.00000 0.00000 0.00000 0.00000 2.06947 R22 2.06506 -0.00000 0.00000 -0.00000 -0.00000 2.06506 R23 2.05967 -0.00000 0.00000 -0.00000 -0.00000 2.05967 R24 2.63333 0.00000 0.00000 0.00000 0.00000 2.63334 R25 2.63704 -0.00000 0.00000 -0.00000 -0.00000 2.63704 R26 2.06065 -0.00000 0.00000 -0.00000 -0.00000 2.06065 R27 2.06426 0.00000 0.00000 0.00000 0.00000 2.06426 R28 2.06364 0.00000 0.00000 0.00000 0.00000 2.06364 R29 2.61507 0.00000 0.00000 0.00000 0.00000 2.61507 R30 2.63055 0.00000 0.00000 0.00000 0.00000 2.63055 R31 2.04781 0.00000 0.00000 0.00000 0.00000 2.04781 R32 2.58574 -0.00001 0.00000 -0.00002 -0.00002 2.58573 R33 2.78747 0.00004 0.00000 0.00010 0.00010 2.78756 R34 2.62053 -0.00000 0.00000 -0.00000 -0.00000 2.62053 R35 2.04592 0.00000 0.00000 0.00000 0.00000 2.04592 R36 2.61807 -0.00000 0.00000 -0.00000 -0.00000 2.61807 R37 2.04693 0.00000 0.00000 0.00000 0.00000 2.04693 R38 2.04313 -0.00000 0.00000 -0.00000 -0.00000 2.04313 R39 2.04065 -0.00000 0.00000 -0.00001 -0.00001 2.04065 R40 2.64793 -0.00007 0.00000 -0.00015 -0.00015 2.64778 R41 2.64704 -0.00007 0.00000 -0.00015 -0.00015 2.64690 R42 2.04175 0.00000 0.00000 0.00000 0.00000 2.04175 R43 2.61861 0.00009 0.00000 0.00019 0.00019 2.61880 R44 2.04952 0.00001 0.00000 0.00002 0.00002 2.04954 R45 2.62063 0.00009 0.00000 0.00019 0.00019 2.62082 R46 2.04767 0.00000 0.00000 0.00001 0.00001 2.04767 R47 2.64597 -0.00017 0.00000 -0.00037 -0.00037 2.64560 R48 2.04867 0.00001 0.00000 0.00001 0.00001 2.04868 R49 2.64399 -0.00018 0.00000 -0.00038 -0.00038 2.64361 R50 2.04885 0.00001 0.00000 0.00001 0.00001 2.04887 R51 2.71716 0.00050 0.00000 0.00107 0.00107 2.71824 A1 1.56070 -0.00000 0.00000 -0.00001 -0.00001 1.56069 A2 1.87647 -0.00000 0.00000 -0.00000 -0.00000 1.87647 A3 2.09764 0.00000 0.00000 0.00000 0.00000 2.09764 A4 1.91308 -0.00000 0.00000 -0.00000 -0.00000 1.91307 A5 2.26407 -0.00000 0.00000 -0.00000 -0.00000 2.26406 A6 1.95076 0.00001 0.00000 0.00003 0.00003 1.95079 A7 1.79292 0.00000 0.00000 0.00000 0.00000 1.79293 A8 1.79177 -0.00000 0.00000 -0.00000 -0.00000 1.79177 A9 1.87136 0.00000 0.00000 0.00000 0.00000 1.87137 A10 1.90147 0.00000 0.00000 0.00000 0.00000 1.90147 A11 1.92969 -0.00000 0.00000 -0.00000 -0.00000 1.92969 A12 1.92140 -0.00000 0.00000 -0.00000 -0.00000 1.92140 A13 1.91074 -0.00000 0.00000 -0.00000 -0.00000 1.91074 A14 1.92835 0.00000 0.00000 0.00000 0.00000 1.92836 A15 1.94036 -0.00000 0.00000 -0.00000 -0.00000 1.94036 A16 1.94835 0.00000 0.00000 0.00000 0.00000 1.94835 A17 1.85796 -0.00000 0.00000 -0.00000 -0.00000 1.85796 A18 1.92053 0.00000 0.00000 0.00000 0.00000 1.92053 A19 1.91223 -0.00000 0.00000 -0.00000 -0.00000 1.91223 A20 1.88228 -0.00000 0.00000 -0.00000 -0.00000 1.88228 A21 1.92775 0.00000 0.00000 0.00000 0.00000 1.92776 A22 1.89943 0.00000 0.00000 0.00000 0.00000 1.89944 A23 1.87786 -0.00000 0.00000 -0.00000 -0.00000 1.87786 A24 1.89344 -0.00000 0.00000 -0.00000 -0.00000 1.89344 A25 1.95310 0.00000 0.00000 0.00000 0.00000 1.95310 A26 1.91165 -0.00000 0.00000 -0.00000 -0.00000 1.91165 A27 2.13271 0.00000 0.00000 0.00000 0.00000 2.13272 A28 2.11512 -0.00000 0.00000 -0.00000 -0.00000 2.11512 A29 2.03535 -0.00000 0.00000 -0.00000 -0.00000 2.03535 A30 1.91672 -0.00000 0.00000 -0.00000 -0.00000 1.91672 A31 1.92916 0.00000 0.00000 0.00000 0.00000 1.92917 A32 1.91893 -0.00000 0.00000 -0.00000 -0.00000 1.91893 A33 1.90343 -0.00000 0.00000 -0.00000 -0.00000 1.90343 A34 1.89924 0.00000 0.00000 0.00000 0.00000 1.89924 A35 1.89592 -0.00000 0.00000 -0.00000 -0.00000 1.89592 A36 1.98864 -0.00000 0.00000 -0.00001 -0.00001 1.98863 A37 2.11412 0.00000 0.00000 0.00000 0.00000 2.11412 A38 2.18042 0.00000 0.00000 0.00001 0.00001 2.18043 A39 2.07461 0.00000 0.00000 0.00000 0.00000 2.07462 A40 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Maximum Force 0.023293 0.000002 NO RMS Force 0.001445 0.000001 NO Maximum Displacement 0.044372 0.000006 NO RMS Displacement 0.003136 0.000004 NO Predicted change in Energy=-7.326941D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.754632 -1.550038 2.613618 2 9 0 -3.556475 -0.924721 1.740419 3 9 0 -6.938750 -0.986521 -1.492253 4 8 0 -0.783984 0.307513 -1.221232 5 7 0 -2.203529 2.003386 0.787197 6 7 0 1.568447 -1.038244 0.239601 7 7 0 -1.992907 2.743833 -0.320510 8 7 0 -3.828660 3.466198 0.769881 9 7 0 8.710352 0.781403 -1.740819 10 6 0 -1.506972 -0.179687 -0.116999 11 6 0 -0.867830 -1.538768 0.288668 12 6 0 -1.387895 0.832456 1.047787 13 6 0 -2.976657 -0.397486 -0.489852 14 6 0 -0.780644 -2.488144 -0.908938 15 6 0 0.497553 -1.350564 0.899059 16 6 0 -3.935241 -0.764454 0.452642 17 6 0 -3.420415 -0.237117 -1.803118 18 6 0 2.667502 -0.932361 1.068294 19 6 0 -5.270542 -0.968520 0.152094 20 6 0 -4.752029 -0.432846 -2.158413 21 6 0 -3.306982 2.436840 1.415536 22 6 0 2.413321 -1.172112 2.391237 23 6 0 -5.652334 -0.795267 -1.169730 24 6 0 3.972340 -0.574417 0.480729 25 6 0 -2.991306 3.609790 -0.286191 26 6 0 5.155480 -0.655552 1.226921 27 6 0 4.033258 -0.144122 -0.850823 28 6 0 6.372434 -0.306851 0.663099 29 6 0 5.246040 0.205451 -1.425619 30 6 0 6.419057 0.125910 -0.667510 31 6 0 7.679967 0.486664 -1.258304 32 1 0 -1.520560 -1.972443 1.053621 33 1 0 -0.343290 1.141989 1.132420 34 1 0 -1.718850 0.404347 1.993907 35 1 0 -0.119556 -2.067169 -1.667112 36 1 0 -1.769419 -2.645829 -1.345641 37 1 0 -0.381863 -3.453657 -0.590682 38 1 0 -1.022155 1.244113 -1.337131 39 1 0 -2.694334 0.039819 -2.558380 40 1 0 -5.981140 -1.249088 0.919215 41 1 0 -5.093766 -0.309343 -3.178837 42 1 0 -3.676796 1.981296 2.323648 43 1 0 3.092084 -1.140813 3.230527 44 1 0 -3.111734 4.368672 -1.045775 45 1 0 5.132190 -1.004713 2.253485 46 1 0 3.116701 -0.085881 -1.425875 47 1 0 7.286235 -0.372670 1.242707 48 1 0 5.290620 0.540536 -2.455789 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.442876 0.000000 3 F 8.738641 4.679078 0.000000 4 O 4.530332 4.239869 6.295166 0.000000 5 N 4.971253 3.363467 6.046300 2.987454 0.000000 6 N 2.561285 5.341364 8.681842 3.078803 4.876390 7 N 5.881786 4.488927 6.304751 2.865039 1.348939 8 N 7.040494 4.505130 5.883588 4.817870 2.186588 9 N 9.364306 12.864872 15.750610 9.520345 11.269291 10 C 3.801182 2.864532 5.660964 1.406913 2.463447 11 C 2.835120 3.116641 6.350805 2.386542 3.818309 12 C 3.566304 2.875788 6.369652 2.405976 1.450601 13 C 4.988228 2.363954 4.129159 2.416558 2.827148 14 C 3.955441 4.143504 6.365328 2.813047 5.007526 15 C 1.745162 4.162256 7.819815 2.981140 4.307824 16 C 5.223205 1.351858 3.585108 3.725773 3.282026 17 C 6.217905 3.612198 3.610667 2.754266 3.634611 18 C 2.535473 6.260169 9.941801 4.323422 5.694258 19 C 6.534523 2.337246 2.342460 4.862456 4.317656 20 C 7.371819 4.107577 2.352035 4.143890 4.594203 21 C 5.816125 3.386427 5.776190 4.225174 1.341753 22 C 1.715672 6.010261 10.128039 5.045987 5.828554 23 C 7.478811 3.588642 1.339950 4.991954 4.853481 24 C 3.981796 7.641505 11.095692 5.128069 6.699280 25 C 7.004625 4.998836 6.177619 4.080638 2.086453 26 C 4.700053 8.731225 12.400558 6.496012 7.836984 27 C 4.972760 8.057787 11.022977 4.852525 6.796500 28 C 6.075338 10.006279 13.501670 7.425797 8.882552 29 C 6.290463 9.422599 12.243134 6.034350 7.976541 30 C 6.757242 10.315678 13.429397 7.226576 8.943718 31 C 8.191472 11.715033 14.694621 8.465929 10.206274 32 H 2.790791 2.390474 6.067149 3.303891 4.042851 33 H 3.262881 3.868529 7.410773 2.535792 2.078864 34 H 3.212752 2.282005 6.429244 3.349696 2.061065 35 H 4.399577 4.972813 6.906502 2.505871 5.189990 36 H 4.821548 3.959742 5.431093 3.115893 5.133484 37 H 3.896527 4.680567 7.063452 3.834800 5.915770 38 H 5.154869 4.538495 6.325020 0.973333 2.546548 39 H 6.416586 4.489243 4.495004 2.347139 3.910162 40 H 6.952136 2.580424 2.607899 5.832233 4.986618 41 H 8.324400 5.190476 2.589807 4.773568 5.425091 42 H 5.673796 2.966407 5.831756 4.871969 2.128776 43 H 2.451882 6.816924 11.088105 6.077805 6.625660 44 H 7.960595 5.998391 6.597233 4.684252 3.127171 45 H 4.426069 8.704168 12.638769 6.985464 8.062967 46 H 4.903124 7.433731 10.095922 3.925810 6.129239 47 H 6.776978 10.868158 14.498517 8.465346 9.793302 48 H 7.116500 9.900820 12.361949 6.203165 8.295732 6 7 8 9 10 6 N 0.000000 7 N 5.225042 0.000000 8 N 7.049820 2.254053 0.000000 9 N 7.631513 10.973977 13.066697 0.000000 10 C 3.212862 2.970609 4.412399 10.390101 0.000000 11 C 2.487645 4.469627 5.835046 10.061987 1.555689 12 C 3.590632 2.427269 3.601550 10.476331 1.547688 13 C 4.647649 3.296107 4.152215 11.812742 1.531806 14 C 2.989913 5.402722 6.896595 10.072784 2.546310 15 C 1.295856 4.945081 6.475647 8.886186 2.534058 16 C 5.514610 4.083932 4.243868 12.927179 2.561822 17 C 5.450069 3.622426 4.527862 12.173610 2.550992 18 C 1.380531 6.096113 7.850891 6.880708 4.404279 19 C 6.839904 4.974717 4.703978 14.216566 3.854754 20 C 6.787150 4.591506 4.962868 13.523480 3.842117 21 C 6.101544 2.198839 1.322345 12.534727 3.526317 22 C 2.315442 6.488685 7.943868 7.780920 4.758661 23 C 7.361041 5.161182 5.024735 14.460248 4.321019 24 C 2.460078 6.872913 8.790096 5.405763 5.525934 25 C 6.532383 1.322067 1.355386 12.126191 4.073329 26 C 3.740061 8.065344 9.895073 4.848653 6.813283 27 C 2.839679 6.703445 8.801752 4.850144 5.588730 28 C 4.877764 8.958408 10.877022 3.525476 7.918949 29 C 4.224267 7.750290 9.889533 3.525979 6.889411 30 C 5.070161 8.816749 10.873791 2.613751 7.950999 31 C 6.474546 9.976911 12.059837 1.175323 9.281511 32 H 3.328260 4.935038 5.914951 10.957377 2.141147 33 H 3.034020 2.719953 4.204900 9.505470 2.159174 34 H 3.995620 3.302245 3.914648 11.084160 2.200434 35 H 2.746561 5.335590 7.093274 9.278312 2.808979 36 H 4.029724 5.490837 6.787693 11.033027 2.767724 37 H 3.213611 6.409160 7.849581 10.095886 3.494156 38 H 3.795584 2.055489 4.153749 9.751860 1.936743 39 H 5.211739 3.579350 4.909591 11.457976 2.723665 40 H 7.583046 5.778091 5.185498 15.067800 4.715457 41 H 7.523437 5.206462 5.607815 13.921613 4.717707 42 H 6.401050 3.226223 2.154573 13.092024 3.915960 43 H 3.358218 7.318297 8.670411 7.744297 5.768969 44 H 7.265743 2.101877 2.150593 12.373896 4.911767 45 H 4.093546 8.452458 10.123584 5.652249 7.097769 46 H 2.465339 5.944510 8.104113 5.669242 4.806278 47 H 5.843142 9.912553 11.768660 3.501631 8.899805 48 H 4.859244 7.903398 10.105727 3.501966 7.224674 11 12 13 14 15 11 C 0.000000 12 C 2.543508 0.000000 13 C 2.521065 2.530070 0.000000 14 C 1.530743 3.901783 3.060875 0.000000 15 C 1.507405 2.888358 3.861032 2.489323 0.000000 16 C 3.167879 3.064848 1.393501 3.844020 4.493604 17 C 3.547613 3.660982 1.395459 3.582607 4.887945 18 C 3.670712 4.422810 5.879664 4.268445 2.216352 19 C 4.441588 4.372726 2.449507 4.857389 5.828793 20 C 4.722105 4.816442 2.436656 4.642989 6.143978 21 C 4.798411 2.528277 3.431183 6.003418 5.393113 22 C 3.914229 4.502487 6.160567 4.777500 2.434873 23 C 5.056797 5.074673 2.789213 5.164030 6.512246 24 C 4.939040 5.570724 7.018682 5.308897 3.584906 25 C 5.598863 3.473328 4.012475 6.516106 6.179164 26 C 6.159598 6.712824 8.315380 6.569463 4.720891 27 C 5.221508 5.826433 7.023774 5.354575 4.125385 28 C 7.353859 7.852942 9.420350 7.641718 5.971536 29 C 6.584868 7.107739 8.297706 6.621430 5.511210 30 C 7.535527 8.024335 9.411958 7.663372 6.300661 31 C 8.919660 9.362892 10.720815 8.975159 7.721185 32 H 1.095118 2.808040 2.642540 2.159875 2.117404 33 H 2.858937 1.092782 3.454905 4.187635 2.640889 34 H 2.721722 1.089932 2.897252 4.203955 3.031641 35 H 2.159675 4.169794 3.512379 1.090451 2.734882 36 H 2.170118 4.239402 2.691625 1.092360 3.443190 37 H 2.162456 4.697599 4.010399 1.092029 2.723178 38 H 3.226680 2.447664 2.689387 3.764495 3.747320 39 H 3.732792 3.916566 2.133013 3.573999 4.906648 40 H 5.160178 5.044527 3.426021 5.650005 6.479519 41 H 5.603000 5.735987 3.423531 5.338786 6.998302 42 H 4.941891 2.861245 3.750278 6.230024 5.527743 43 H 4.949124 5.359884 7.157050 5.826533 3.494471 44 H 6.458614 4.456394 4.800371 7.243524 7.036974 45 H 6.336084 6.880436 8.581842 6.867539 4.840862 46 H 4.574607 5.220510 6.172701 4.607319 3.723530 47 H 8.292090 8.759615 10.408137 8.612743 6.867356 48 H 7.055640 7.547372 8.549424 6.958872 6.148557 16 17 18 19 20 16 C 0.000000 17 C 2.373096 0.000000 18 C 6.633509 6.766913 0.000000 19 C 1.383836 2.789404 7.990824 0.000000 20 C 2.755851 1.392027 8.106208 2.427807 0.000000 21 C 3.401493 4.186006 6.867791 4.128962 4.805868 22 C 6.650457 7.245641 1.368308 8.006058 8.519864 23 C 2.362509 2.386246 8.616683 1.386723 1.385421 24 C 7.909914 7.744841 1.475113 9.257116 9.115906 25 C 4.535516 4.157391 7.381590 5.133024 4.790435 26 C 9.124284 9.105064 2.508349 10.485949 10.472288 27 C 8.098198 7.514836 2.483872 9.393943 8.886756 28 C 10.319973 10.098860 3.779148 11.672952 11.477390 29 C 9.421491 8.685955 3.763386 10.698873 10.045188 30 C 10.452702 9.911439 4.266980 11.769293 11.283979 31 C 11.807019 11.137288 5.705392 13.108107 12.498409 32 H 2.766062 3.844706 4.315304 3.985345 4.809358 33 H 4.122952 4.470796 3.656762 5.449138 5.722471 34 H 2.941765 4.210012 4.677995 4.229841 5.209878 35 H 4.555203 3.776673 4.066686 5.572180 4.936820 36 H 3.385879 2.955836 5.333792 4.161062 3.801823 37 H 4.576770 4.587911 4.290427 5.534148 5.539082 38 H 3.965312 2.857068 4.912910 5.016206 4.171170 39 H 3.354542 1.083654 6.545776 3.873017 2.148836 40 H 2.153663 3.872014 8.655724 1.082656 3.413028 41 H 3.838873 2.167470 8.869249 3.400127 1.083191 42 H 3.332657 4.692258 7.093337 3.994632 5.203180 43 H 7.565817 8.280513 2.213362 8.912909 9.543166 44 H 5.410398 4.677836 8.122180 5.880559 5.194527 45 H 9.247652 9.496962 2.735799 10.612916 10.839265 46 H 7.329336 6.549739 2.671925 8.579911 7.910368 47 H 11.256075 11.132286 4.655788 12.618127 12.509638 48 H 9.761070 8.769998 4.633501 10.982552 10.094093 21 22 23 24 25 21 C 0.000000 22 C 6.833622 0.000000 23 C 4.757182 8.824811 0.000000 24 C 7.932847 2.537287 9.767658 0.000000 25 C 2.090775 7.697091 5.221708 8.160155 0.000000 26 C 9.011754 3.023558 11.071237 1.401144 9.319483 27 C 8.104127 3.767216 9.712692 1.400677 7.984683 28 C 10.088860 4.405645 12.173448 2.421838 10.194158 29 C 9.284689 4.948774 10.947213 2.421707 8.985638 30 C 10.211529 5.204490 12.116900 2.792012 10.041801 31 C 11.474566 6.618781 13.394082 4.230440 11.161317 32 H 4.771169 4.231449 4.837416 5.696897 5.926172 33 H 3.246577 3.812950 6.102361 4.689927 3.887736 34 H 2.643426 4.440488 5.188445 5.969701 4.134351 35 H 6.320482 4.866908 5.698838 4.856455 6.510127 36 H 5.985125 5.799260 4.304945 6.371356 6.461286 37 H 6.875985 4.680848 5.931289 5.328886 7.536192 38 H 3.770969 5.616170 5.062178 5.617531 3.252454 39 H 4.681137 7.214958 3.372755 7.352416 4.242137 40 H 4.580777 8.522895 2.162813 9.985951 5.831021 41 H 5.642905 9.387570 2.141175 9.780439 5.305408 42 H 1.081180 6.858431 4.880137 8.272685 3.151690 43 H 7.552605 1.079864 9.795229 2.942286 8.481932 44 H 3.134988 8.546319 5.756412 8.772027 1.080450 45 H 9.152381 2.727498 11.316723 2.161728 9.681673 46 H 7.463340 4.030507 8.801410 2.146141 7.229427 47 H 10.960815 5.069864 13.168333 3.406348 11.127685 48 H 9.617790 5.891152 11.098944 3.406482 9.094931 26 27 28 29 30 26 C 0.000000 27 C 2.416188 0.000000 28 C 1.385808 2.791091 0.000000 29 C 2.790250 1.386878 2.427748 0.000000 30 C 2.407525 2.408020 1.399992 1.398937 0.000000 31 C 3.722101 3.723227 2.455830 2.455825 1.438428 32 H 6.806889 6.149354 8.076264 7.528394 8.390643 33 H 5.785892 4.974083 6.886243 6.217819 7.071174 34 H 6.997718 6.440501 8.230779 7.761598 8.566575 35 H 6.180137 4.648689 7.118605 5.832045 6.968664 36 H 7.650719 6.338332 8.706068 7.573167 8.671421 37 H 6.464923 5.523947 7.556115 6.764576 7.685813 38 H 6.953147 5.265063 7.815776 6.354284 7.554496 39 H 8.742518 6.943348 9.628312 8.022476 9.307884 40 H 11.156669 10.229474 12.392102 11.561293 12.576693 41 H 11.161434 9.420696 12.092735 10.500018 11.791579 42 H 9.282503 8.604627 10.439352 9.840103 10.691854 43 H 2.916765 4.305418 4.248279 5.303928 5.279018 44 H 9.937544 8.453060 10.711218 9.345003 10.439353 45 H 1.084569 3.403674 2.134137 3.874695 3.386229 46 H 3.393887 1.083583 3.874588 2.149176 3.394927 47 H 2.149509 3.875173 1.084117 3.408311 2.156271 48 H 3.874434 2.150728 3.408203 1.084214 2.154815 31 32 33 34 35 31 C 0.000000 32 H 9.800097 0.000000 33 H 8.397480 3.330444 0.000000 34 H 9.945925 2.563705 1.782818 0.000000 35 H 8.217163 3.061727 4.264521 4.697786 0.000000 36 H 9.955453 2.504364 4.745756 4.523131 1.777706 37 H 8.998053 2.488847 4.908210 4.832372 1.774783 38 H 8.735381 4.038605 2.563195 3.505196 3.447922 39 H 10.464989 4.298080 4.512670 4.669878 3.444305 40 H 13.942033 4.520850 6.127647 4.696373 6.458831 41 H 12.941806 5.783374 6.577259 6.217451 5.487990 42 H 12.001683 4.679142 3.638094 2.535557 6.705982 43 H 6.621704 5.167882 4.627638 5.202099 5.929556 44 H 11.470657 6.866516 4.777060 5.186103 7.124552 45 H 4.587814 6.829001 5.987153 6.999256 6.639332 46 H 4.602096 5.586699 4.474827 5.942877 3.802244 47 H 2.673675 8.952913 7.779203 9.069709 8.135362 48 H 2.673173 8.063696 6.706559 8.303675 6.057404 36 37 38 39 40 36 H 0.000000 37 H 1.774221 0.000000 38 H 3.961076 4.799604 0.000000 39 H 3.088512 4.628578 2.395403 0.000000 40 H 4.981872 6.204177 5.991550 4.955607 0.000000 41 H 4.457696 6.227944 4.731081 2.502830 4.297044 42 H 6.205808 6.992039 4.581687 5.344975 4.209253 43 H 6.844020 5.658550 6.593810 8.269702 9.363614 44 H 7.148074 8.297478 3.770159 4.604472 6.607111 45 H 7.954821 6.670187 7.471660 9.246598 11.195807 46 H 5.516697 4.927414 4.348206 5.921697 9.466953 47 H 9.688739 8.464840 8.848666 10.687851 13.300225 48 H 7.824928 7.183959 6.449616 8.001296 11.901512 41 42 43 44 45 41 H 0.000000 42 H 6.126351 0.000000 43 H 10.429738 7.509177 0.000000 44 H 5.510194 4.167958 9.334267 0.000000 45 H 11.600166 9.301581 2.266091 10.378857 0.000000 46 H 8.398487 8.030177 4.774470 7.666872 4.294663 47 H 13.146045 11.264886 4.704506 11.654837 2.461922 48 H 10.444165 10.263205 6.324135 9.340360 4.958846 46 47 48 46 H 0.000000 47 H 4.958688 0.000000 48 H 2.485769 4.300616 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2892285 0.0617160 0.0598259 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3107.2988988981 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : TetraHydroFuran, Eps= 7.425700 Eps(inf)= 1.974025 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-44069.chk" B after Tr= 0.000427 0.000148 -0.000218 Rot= 1.000000 -0.000006 -0.000012 -0.000010 Ang= -0.00 deg. ExpMin= 1.17D-01 ExpMax= 2.19D+04 ExpMxC= 3.30D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 1009 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 1009 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= 41359107. Iteration 1 A*A^-1 deviation from unit magnitude is 4.00D-15 for 1666. Iteration 1 A*A^-1 deviation from orthogonality is 2.78D-15 for 2780 1535. Iteration 1 A^-1*A deviation from unit magnitude is 4.00D-15 for 1666. Iteration 1 A^-1*A deviation from orthogonality is 2.44D-15 for 3682 241. Error on total polarization charges = 0.00946 SCF Done: E(RM062X) = -1794.87932439 A.U. after 10 cycles NFock= 10 Conv=0.84D-08 -V/T= 2.0070 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000038020 0.000004336 0.000003032 2 9 0.000002409 -0.000004486 -0.000000419 3 9 0.000002667 0.000002099 0.000001233 4 8 0.000004615 -0.000001899 0.000005092 5 7 0.000032336 0.000026433 0.000036951 6 7 0.000002443 0.000010333 -0.000011602 7 7 -0.000005692 -0.000005296 -0.000003170 8 7 -0.000000641 -0.000005778 0.000004608 9 7 -0.035993774 -0.010292401 0.016856505 10 6 0.000004642 0.000003681 -0.000006528 11 6 0.000000417 0.000002382 -0.000004120 12 6 -0.000007375 -0.000013674 -0.000013183 13 6 -0.000006163 0.000016597 0.000012723 14 6 0.000013205 -0.000000171 -0.000003294 15 6 0.000017986 -0.000011537 -0.000011495 16 6 -0.000002828 0.000006714 0.000000923 17 6 0.000002274 -0.000011469 -0.000003203 18 6 0.000016881 -0.000011639 -0.000044655 19 6 0.000001161 -0.000002098 0.000000117 20 6 0.000000139 0.000004764 0.000000763 21 6 -0.000019640 -0.000018151 -0.000013058 22 6 -0.000014284 0.000008540 0.000029002 23 6 -0.000002273 -0.000001634 -0.000000466 24 6 -0.000100923 -0.000023897 0.000044995 25 6 -0.000000165 -0.000001373 0.000003438 26 6 0.000168589 0.000018170 -0.000007689 27 6 0.000102019 0.000055874 -0.000115219 28 6 -0.000012685 -0.000134764 0.000419102 29 6 -0.000374011 0.000030474 -0.000245719 30 6 0.000900068 0.000255960 -0.000415748 31 6 0.035220026 0.010077699 -0.016495766 32 1 -0.000014036 -0.000000956 -0.000014223 33 1 -0.000000333 0.000003471 0.000000051 34 1 0.000004318 -0.000004734 0.000001976 35 1 -0.000004731 0.000004595 -0.000004858 36 1 -0.000000029 -0.000001759 0.000002581 37 1 0.000004305 0.000002092 -0.000005067 38 1 -0.000008129 0.000000882 -0.000003705 39 1 -0.000000642 0.000001995 0.000000346 40 1 0.000000035 0.000000273 0.000000203 41 1 -0.000000056 0.000001605 0.000000546 42 1 0.000007293 0.000005355 0.000010257 43 1 0.000002473 -0.000006860 0.000002852 44 1 -0.000000282 0.000001025 0.000005824 45 1 0.000019403 0.000003985 -0.000012558 46 1 0.000013027 0.000006484 -0.000010752 47 1 -0.000009260 -0.000002859 -0.000007504 48 1 -0.000002801 0.000001616 0.000010880 ------------------------------------------------------------------- Cartesian Forces: Max 0.035993774 RMS 0.004788059 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.041056985 RMS 0.002547082 Search for a local minimum. Step number 133 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 63 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 -1 0 0 0 -1 0 0 -1 0 -1 -1 0 0 -1 0 ITU= -1 0 0 -1 -1 0 -1 0 0 -1 -1 0 0 -1 0 -1 -1 0 0 -1 Use linear search instead of GDIIS. Skip linear search -- no minimum in search direction. Steepest descent instead of Quadratic search. Steepest descent step scaled to max of 0.05000. Iteration 1 RMS(Cart)= 0.00313946 RMS(Int)= 0.00000015 Iteration 2 RMS(Cart)= 0.00000042 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29788 0.00002 0.00000 0.00002 0.00002 3.29790 R2 3.24215 -0.00004 0.00000 -0.00005 -0.00005 3.24210 R3 2.55464 0.00000 0.00000 0.00000 0.00000 2.55464 R4 2.53214 -0.00000 0.00000 -0.00000 -0.00000 2.53213 R5 2.65868 -0.00000 0.00000 -0.00000 -0.00000 2.65868 R6 1.83933 0.00000 0.00000 0.00000 0.00000 1.83934 R7 2.54913 0.00000 0.00000 0.00000 0.00000 2.54913 R8 2.74124 -0.00000 0.00000 -0.00001 -0.00001 2.74123 R9 2.53554 0.00000 0.00000 0.00000 0.00000 2.53555 R10 2.44881 -0.00002 0.00000 -0.00003 -0.00003 2.44878 R11 2.60883 -0.00002 0.00000 -0.00002 -0.00002 2.60880 R12 2.49834 -0.00000 0.00000 -0.00000 -0.00000 2.49834 R13 2.49887 -0.00000 0.00000 -0.00000 -0.00000 2.49887 R14 2.56131 0.00000 0.00000 0.00000 0.00000 2.56131 R15 2.22104 -0.04106 0.00000 -0.05000 -0.05000 2.17104 R16 2.93983 0.00000 0.00000 0.00000 0.00000 2.93983 R17 2.92471 0.00000 0.00000 0.00000 0.00000 2.92471 R18 2.89469 -0.00000 0.00000 -0.00000 -0.00000 2.89469 R19 2.89269 0.00000 0.00000 0.00000 0.00000 2.89269 R20 2.84858 -0.00000 0.00000 -0.00001 -0.00001 2.84858 R21 2.06947 -0.00000 0.00000 -0.00000 -0.00000 2.06947 R22 2.06506 0.00000 0.00000 0.00000 0.00000 2.06506 R23 2.05967 0.00000 0.00000 0.00000 0.00000 2.05967 R24 2.63334 -0.00000 0.00000 -0.00000 -0.00000 2.63333 R25 2.63704 0.00000 0.00000 0.00000 0.00000 2.63704 R26 2.06065 0.00000 0.00000 0.00000 0.00000 2.06065 R27 2.06426 -0.00000 0.00000 -0.00000 -0.00000 2.06426 R28 2.06364 -0.00000 0.00000 -0.00000 -0.00000 2.06364 R29 2.61507 -0.00000 0.00000 -0.00000 -0.00000 2.61507 R30 2.63055 -0.00000 0.00000 -0.00000 -0.00000 2.63055 R31 2.04781 -0.00000 0.00000 -0.00000 -0.00000 2.04781 R32 2.58573 0.00001 0.00000 0.00002 0.00002 2.58574 R33 2.78756 -0.00008 0.00000 -0.00010 -0.00010 2.78746 R34 2.62053 0.00000 0.00000 0.00000 0.00000 2.62053 R35 2.04592 -0.00000 0.00000 -0.00000 -0.00000 2.04592 R36 2.61807 0.00000 0.00000 0.00000 0.00000 2.61807 R37 2.04693 -0.00000 0.00000 -0.00000 -0.00000 2.04693 R38 2.04313 0.00000 0.00000 0.00000 0.00000 2.04313 R39 2.04065 0.00000 0.00000 0.00001 0.00001 2.04065 R40 2.64778 0.00013 0.00000 0.00015 0.00015 2.64793 R41 2.64690 0.00012 0.00000 0.00015 0.00015 2.64704 R42 2.04175 -0.00000 0.00000 -0.00000 -0.00000 2.04175 R43 2.61880 -0.00016 0.00000 -0.00019 -0.00019 2.61861 R44 2.04954 -0.00001 0.00000 -0.00002 -0.00002 2.04952 R45 2.62082 -0.00015 0.00000 -0.00019 -0.00019 2.62063 R46 2.04767 -0.00001 0.00000 -0.00001 -0.00001 2.04767 R47 2.64560 0.00030 0.00000 0.00037 0.00037 2.64597 R48 2.04868 -0.00001 0.00000 -0.00001 -0.00001 2.04867 R49 2.64361 0.00031 0.00000 0.00038 0.00038 2.64399 R50 2.04887 -0.00001 0.00000 -0.00001 -0.00001 2.04885 R51 2.71824 -0.00088 0.00000 -0.00107 -0.00107 2.71716 A1 1.56069 0.00000 0.00000 0.00001 0.00001 1.56070 A2 1.87647 -0.00000 0.00000 -0.00000 -0.00000 1.87647 A3 2.09764 -0.00000 0.00000 -0.00000 -0.00000 2.09763 A4 1.91307 0.00000 0.00000 0.00000 0.00000 1.91308 A5 2.26406 0.00000 0.00000 0.00000 0.00000 2.26406 A6 1.95079 -0.00002 0.00000 -0.00003 -0.00003 1.95076 A7 1.79293 -0.00000 0.00000 -0.00000 -0.00000 1.79293 A8 1.79177 0.00000 0.00000 0.00000 0.00000 1.79177 A9 1.87137 -0.00000 0.00000 -0.00000 -0.00000 1.87136 A10 1.90147 -0.00000 0.00000 -0.00000 -0.00000 1.90147 A11 1.92969 0.00000 0.00000 0.00000 0.00000 1.92969 A12 1.92140 0.00000 0.00000 0.00000 0.00000 1.92140 A13 1.91074 -0.00000 0.00000 -0.00000 -0.00000 1.91074 A14 1.92836 0.00000 0.00000 0.00000 0.00000 1.92836 A15 1.94036 0.00000 0.00000 0.00000 0.00000 1.94036 A16 1.94835 -0.00000 0.00000 -0.00000 -0.00000 1.94835 A17 1.85796 0.00000 0.00000 0.00000 0.00000 1.85796 A18 1.92053 -0.00000 0.00000 -0.00000 -0.00000 1.92053 A19 1.91223 -0.00000 0.00000 -0.00000 -0.00000 1.91223 A20 1.88228 0.00000 0.00000 0.00000 0.00000 1.88229 A21 1.92776 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2.04852 0.00000 0.00000 0.00000 0.00000 2.04853 A41 2.16001 -0.00000 0.00000 -0.00000 -0.00000 2.16001 A42 2.12733 -0.00000 0.00000 -0.00000 -0.00000 2.12733 A43 2.06259 0.00000 0.00000 0.00000 0.00000 2.06259 A44 2.09324 0.00000 0.00000 0.00000 0.00000 2.09324 A45 2.00319 0.00003 0.00000 0.00004 0.00004 2.00322 A46 2.07570 -0.00002 0.00000 -0.00002 -0.00002 2.07568 A47 2.20427 -0.00001 0.00000 -0.00001 -0.00001 2.20426 A48 2.04234 -0.00000 0.00000 -0.00000 -0.00000 2.04234 A49 2.11490 0.00000 0.00000 0.00000 0.00000 2.11490 A50 2.12594 0.00000 0.00000 0.00000 0.00000 2.12594 A51 2.06721 -0.00000 0.00000 -0.00000 -0.00000 2.06721 A52 2.12494 -0.00000 0.00000 -0.00000 -0.00000 2.12494 A53 2.09104 0.00000 0.00000 0.00000 0.00000 2.09104 A54 1.92545 -0.00000 0.00000 -0.00000 -0.00000 1.92545 A55 2.13948 0.00000 0.00000 0.00000 0.00000 2.13948 A56 2.21824 0.00000 0.00000 0.00000 0.00000 2.21824 A57 1.92145 -0.00002 0.00000 -0.00002 -0.00002 1.92142 A58 2.10986 0.00001 0.00000 0.00001 0.00001 2.10987 A59 2.25184 0.00001 0.00000 0.00002 0.00002 2.25186 A60 2.06681 -0.00000 0.00000 -0.00000 -0.00000 2.06681 A61 2.08225 -0.00000 0.00000 -0.00000 -0.00000 2.08225 A62 2.13413 0.00000 0.00000 0.00000 0.00000 2.13413 A63 2.11853 -0.00004 0.00000 -0.00004 -0.00004 2.11849 A64 2.08481 -0.00006 0.00000 -0.00007 -0.00007 2.08474 A65 2.07984 0.00009 0.00000 0.00011 0.00011 2.07995 A66 2.00136 0.00000 0.00000 0.00000 0.00000 2.00136 A67 2.12467 -0.00000 0.00000 -0.00000 -0.00000 2.12467 A68 2.15715 0.00000 0.00000 0.00000 0.00000 2.15715 A69 2.10630 0.00001 0.00000 0.00001 0.00001 2.10632 A70 2.09970 0.00001 0.00000 0.00002 0.00002 2.09972 A71 2.07711 -0.00002 0.00000 -0.00003 -0.00003 2.07708 A72 2.10536 0.00001 0.00000 0.00001 0.00001 2.10537 A73 2.07628 0.00001 0.00000 0.00001 0.00001 2.07629 A74 2.10155 -0.00002 0.00000 -0.00003 -0.00003 2.10152 A75 2.08715 -0.00009 0.00000 -0.00011 -0.00011 2.08704 A76 2.10296 0.00004 0.00000 0.00005 0.00005 2.10302 A77 2.09305 0.00005 0.00000 0.00006 0.00006 2.09311 A78 2.08785 -0.00009 0.00000 -0.00011 -0.00011 2.08773 A79 2.10325 0.00005 0.00000 0.00005 0.00005 2.10331 A80 2.09209 0.00005 0.00000 0.00006 0.00006 2.09215 A81 2.09984 0.00007 0.00000 0.00009 0.00009 2.09993 A82 2.09103 -0.00004 0.00000 -0.00005 -0.00005 2.09099 A83 2.09230 -0.00003 0.00000 -0.00004 -0.00004 2.09226 A84 3.14139 -0.00000 0.00000 -0.00000 -0.00000 3.14138 A85 3.14157 -0.00000 0.00000 -0.00000 -0.00000 3.14156 D1 0.00637 -0.00000 0.00000 -0.00000 -0.00000 0.00637 D2 -3.13721 0.00000 0.00000 0.00000 0.00000 -3.13721 D3 -0.00627 0.00000 0.00000 0.00000 0.00000 -0.00627 D4 3.12706 -0.00000 0.00000 -0.00000 -0.00000 3.12706 D5 -2.89410 -0.00001 0.00000 -0.00001 -0.00001 -2.89411 D6 -0.81513 -0.00001 0.00000 -0.00001 -0.00001 -0.81513 D7 1.30721 -0.00000 0.00000 -0.00000 -0.00000 1.30720 D8 3.02985 -0.00001 0.00000 -0.00001 -0.00001 3.02984 D9 0.01417 0.00000 0.00000 0.00000 0.00000 0.01417 D10 -1.02168 0.00001 0.00000 0.00001 0.00001 -1.02167 D11 1.05515 0.00001 0.00000 0.00001 0.00001 1.05516 D12 3.12507 0.00001 0.00000 0.00001 0.00001 3.12508 D13 1.96550 -0.00000 0.00000 -0.00000 -0.00000 1.96550 D14 -2.24085 -0.00000 0.00000 -0.00001 -0.00001 -2.24086 D15 -0.17093 -0.00000 0.00000 -0.00001 -0.00001 -0.17094 D16 -0.02001 -0.00000 0.00000 -0.00000 -0.00000 -0.02001 D17 3.12790 0.00000 0.00000 0.00000 0.00000 3.12790 D18 -3.02000 0.00001 0.00000 0.00001 0.00001 -3.01999 D19 0.12791 0.00001 0.00000 0.00002 0.00002 0.12793 D20 -0.00451 0.00000 0.00000 0.00000 0.00000 -0.00451 D21 3.13916 -0.00000 0.00000 -0.00000 -0.00000 3.13916 D22 -0.00054 -0.00000 0.00000 -0.00000 -0.00000 -0.00054 D23 -3.13544 0.00001 0.00000 0.00001 0.00001 -3.13543 D24 -0.00417 -0.00000 0.00000 -0.00000 -0.00000 -0.00417 D25 3.13212 -0.00000 0.00000 -0.00000 -0.00000 3.13212 D26 0.01610 0.00000 0.00000 0.00000 0.00000 0.01611 D27 -3.13216 -0.00000 0.00000 -0.00001 -0.00001 -3.13216 D28 -0.00732 -0.00000 0.00000 -0.00000 -0.00000 -0.00732 D29 3.13969 -0.00000 0.00000 -0.00000 -0.00000 3.13969 D30 -0.92577 0.00001 0.00000 0.00001 0.00001 -0.92576 D31 1.22610 0.00001 0.00000 0.00001 0.00001 1.22611 D32 -3.00729 0.00001 0.00000 0.00001 0.00001 -3.00728 D33 -2.99187 0.00001 0.00000 0.00001 0.00001 -2.99186 D34 -0.84000 0.00001 0.00000 0.00001 0.00001 -0.83999 D35 1.20979 0.00001 0.00000 0.00001 0.00001 1.20981 D36 1.16824 0.00001 0.00000 0.00001 0.00001 1.16826 D37 -2.96307 0.00001 0.00000 0.00001 0.00001 -2.96306 D38 -0.91328 0.00001 0.00000 0.00001 0.00001 -0.91327 D39 1.29065 0.00000 0.00000 0.00000 0.00000 1.29065 D40 -0.78982 0.00000 0.00000 0.00001 0.00001 -0.78982 D41 -2.90085 0.00000 0.00000 0.00001 0.00001 -2.90084 D42 -2.94505 0.00000 0.00000 0.00000 0.00000 -2.94505 D43 1.25767 0.00000 0.00000 0.00000 0.00000 1.25767 D44 -0.85336 0.00000 0.00000 0.00000 0.00000 -0.85335 D45 -0.83250 0.00000 0.00000 0.00000 0.00000 -0.83249 D46 -2.91297 0.00000 0.00000 0.00000 0.00000 -2.91296 D47 1.25920 0.00000 0.00000 0.00000 0.00000 1.25920 D48 -3.04197 0.00001 0.00000 0.00001 0.00001 -3.04197 D49 0.10093 0.00001 0.00000 0.00001 0.00001 0.10094 D50 1.18329 0.00001 0.00000 0.00001 0.00001 1.18330 D51 -1.95698 0.00001 0.00000 0.00001 0.00001 -1.95697 D52 -0.93558 0.00001 0.00000 0.00001 0.00001 -0.93558 D53 2.20732 0.00001 0.00000 0.00001 0.00001 2.20733 D54 1.10759 -0.00000 0.00000 -0.00001 -0.00001 1.10758 D55 -0.99332 -0.00000 0.00000 -0.00001 -0.00001 -0.99332 D56 -3.08632 -0.00000 0.00000 -0.00000 -0.00000 -3.08632 D57 -1.06013 -0.00000 0.00000 -0.00000 -0.00000 -1.06013 D58 3.12215 -0.00000 0.00000 -0.00000 -0.00000 3.12215 D59 1.02915 -0.00000 0.00000 -0.00000 -0.00000 1.02915 D60 -3.12681 -0.00000 0.00000 -0.00000 -0.00000 -3.12682 D61 1.05547 -0.00000 0.00000 -0.00000 -0.00000 1.05546 D62 -1.03753 -0.00000 0.00000 -0.00000 -0.00000 -1.03754 D63 1.85876 0.00000 0.00000 0.00000 0.00000 1.85876 D64 -1.28506 0.00001 0.00000 0.00001 0.00001 -1.28505 D65 -2.26134 0.00000 0.00000 0.00001 0.00001 -2.26133 D66 0.87803 0.00001 0.00000 0.00001 0.00001 0.87804 D67 -0.17632 0.00000 0.00000 0.00000 0.00000 -0.17631 D68 2.96305 0.00001 0.00000 0.00001 0.00001 2.96306 D69 0.00787 0.00000 0.00000 0.00000 0.00000 0.00787 D70 3.14070 0.00000 0.00000 0.00000 0.00000 3.14070 D71 -3.13498 -0.00000 0.00000 -0.00000 -0.00000 -3.13499 D72 -0.00215 -0.00000 0.00000 -0.00000 -0.00000 -0.00215 D73 3.14022 -0.00000 0.00000 -0.00000 -0.00000 3.14022 D74 0.00768 -0.00000 0.00000 -0.00000 -0.00000 0.00767 D75 -0.00013 0.00000 0.00000 0.00000 0.00000 -0.00013 D76 -3.13267 0.00000 0.00000 0.00000 0.00000 -3.13267 D77 3.13581 0.00000 0.00000 0.00000 0.00000 3.13581 D78 -0.00396 0.00000 0.00000 0.00000 0.00000 -0.00395 D79 0.00285 0.00000 0.00000 0.00000 0.00000 0.00285 D80 -3.13691 0.00000 0.00000 0.00000 0.00000 -3.13691 D81 0.00153 -0.00000 0.00000 -0.00000 -0.00000 0.00153 D82 -3.13980 0.00000 0.00000 0.00000 0.00000 -3.13980 D83 3.13392 -0.00000 0.00000 -0.00000 -0.00000 3.13392 D84 -0.00741 0.00000 0.00000 0.00000 0.00000 -0.00741 D85 0.00528 -0.00000 0.00000 -0.00000 -0.00000 0.00528 D86 -3.12719 0.00000 0.00000 0.00000 0.00000 -3.12718 D87 3.13961 -0.00001 0.00000 -0.00001 -0.00001 3.13960 D88 0.00714 -0.00001 0.00000 -0.00001 -0.00001 0.00714 D89 -2.96515 0.00000 0.00000 0.00000 0.00000 -2.96514 D90 0.17637 0.00001 0.00000 0.00001 0.00001 0.17638 D91 0.18398 0.00001 0.00000 0.00001 0.00001 0.18399 D92 -2.95768 0.00002 0.00000 0.00002 0.00002 -2.95767 D93 3.14091 -0.00000 0.00000 -0.00000 -0.00000 3.14091 D94 -0.00131 -0.00000 0.00000 -0.00000 -0.00000 -0.00131 D95 -0.00253 -0.00000 0.00000 -0.00000 -0.00000 -0.00253 D96 3.13844 -0.00000 0.00000 -0.00000 -0.00000 3.13844 D97 3.14018 -0.00000 0.00000 -0.00000 -0.00000 3.14018 D98 -0.00079 -0.00000 0.00000 -0.00000 -0.00000 -0.00079 D99 -0.00167 -0.00000 0.00000 -0.00000 -0.00000 -0.00167 D100 3.14055 -0.00000 0.00000 -0.00000 -0.00000 3.14055 D101 -3.13378 0.00000 0.00000 0.00000 0.00000 -3.13378 D102 0.02067 0.00000 0.00000 0.00000 0.00000 0.02068 D103 0.00788 0.00000 0.00000 0.00000 0.00000 0.00788 D104 -3.12085 0.00000 0.00000 0.00000 0.00000 -3.12085 D105 3.13542 -0.00001 0.00000 -0.00001 -0.00001 3.13542 D106 -0.00358 -0.00000 0.00000 -0.00000 -0.00000 -0.00358 D107 -0.00624 -0.00000 0.00000 -0.00000 -0.00000 -0.00624 D108 3.13794 0.00000 0.00000 0.00000 0.00000 3.13794 D109 -0.00426 0.00000 0.00000 0.00000 0.00000 -0.00426 D110 -3.13948 0.00000 0.00000 0.00000 0.00000 -3.13948 D111 3.12463 0.00000 0.00000 0.00000 0.00000 3.12463 D112 -0.01059 0.00000 0.00000 0.00000 0.00000 -0.01059 D113 0.00102 0.00000 0.00000 0.00000 0.00000 0.00102 D114 -3.13903 0.00000 0.00000 0.00000 0.00000 -3.13903 D115 3.13998 -0.00000 0.00000 -0.00000 -0.00000 3.13998 D116 -0.00006 -0.00000 0.00000 -0.00000 -0.00000 -0.00006 D117 -0.00107 -0.00000 0.00000 -0.00000 -0.00000 -0.00107 D118 -3.13958 -0.00000 0.00000 -0.00000 -0.00000 -3.13959 D119 3.13419 -0.00000 0.00000 -0.00000 -0.00000 3.13419 D120 -0.00433 -0.00000 0.00000 -0.00000 -0.00000 -0.00433 D121 0.00268 -0.00000 0.00000 -0.00000 -0.00000 0.00268 D122 3.14119 0.00000 0.00000 0.00000 0.00000 3.14120 D123 -3.14044 -0.00000 0.00000 -0.00000 -0.00000 -3.14045 D124 -0.00193 0.00000 0.00000 0.00000 0.00000 -0.00193 Item Value Threshold Converged? Maximum Force 0.041057 0.000002 NO RMS Force 0.002547 0.000001 NO Maximum Displacement 0.044440 0.000006 NO RMS Displacement 0.003139 0.000004 NO Predicted change in Energy=-1.968629D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.755414 -1.549896 2.613311 2 9 0 -3.555748 -0.924701 1.740415 3 9 0 -6.938264 -0.986658 -1.492000 4 8 0 -0.783530 0.307622 -1.221444 5 7 0 -2.202995 2.003437 0.787086 6 7 0 1.569031 -1.038036 0.239234 7 7 0 -1.992489 2.743880 -0.320645 8 7 0 -3.828193 3.466172 0.769878 9 7 0 8.686835 0.775244 -1.730521 10 6 0 -1.506420 -0.179605 -0.117161 11 6 0 -0.867199 -1.538665 0.288454 12 6 0 -1.387295 0.832543 1.047617 13 6 0 -2.976123 -0.397461 -0.489905 14 6 0 -0.780049 -2.488029 -0.909164 15 6 0 0.498213 -1.350412 0.898758 16 6 0 -3.934620 -0.764459 0.452665 17 6 0 -3.419985 -0.237122 -1.803139 18 6 0 2.668111 -0.932121 1.067871 19 6 0 -5.269935 -0.968579 0.152220 20 6 0 -4.751617 -0.432905 -2.158332 21 6 0 -3.306422 2.436845 1.415503 22 6 0 2.414049 -1.171898 2.390841 23 6 0 -5.651833 -0.795352 -1.169577 24 6 0 3.972844 -0.574110 0.480240 25 6 0 -2.990924 3.609792 -0.286260 26 6 0 5.156078 -0.655226 1.226435 27 6 0 4.033554 -0.143762 -0.851387 28 6 0 6.372922 -0.306488 0.662644 29 6 0 5.246137 0.205892 -1.426314 30 6 0 6.419356 0.126365 -0.668147 31 6 0 7.679700 0.487067 -1.258800 32 1 0 -1.519863 -1.972372 1.053445 33 1 0 -0.342695 1.142118 1.132171 34 1 0 -1.718161 0.404422 1.993763 35 1 0 -0.119030 -2.067021 -1.667379 36 1 0 -1.768846 -2.645752 -1.345801 37 1 0 -0.381206 -3.453527 -0.590942 38 1 0 -1.021749 1.244213 -1.337328 39 1 0 -2.693971 0.039835 -2.558458 40 1 0 -5.980464 -1.249167 0.919398 41 1 0 -5.093436 -0.309427 -3.178731 42 1 0 -3.676145 1.981297 2.323651 43 1 0 3.092869 -1.140578 3.230087 44 1 0 -3.111444 4.368661 -1.045843 45 1 0 5.132853 -1.004417 2.252982 46 1 0 3.116925 -0.085572 -1.426322 47 1 0 7.286761 -0.372275 1.242182 48 1 0 5.290596 0.541004 -2.456473 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.442851 0.000000 3 F 8.738621 4.679077 0.000000 4 O 4.530349 4.239860 6.295166 0.000000 5 N 4.971263 3.363446 6.046295 2.987451 0.000000 6 N 2.561291 5.341324 8.681814 3.078786 4.876359 7 N 5.881801 4.488901 6.304735 2.865026 1.348940 8 N 7.040500 4.505101 5.883564 4.817860 2.186586 9 N 9.337162 12.838148 15.725932 9.495560 11.244341 10 C 3.801192 2.864524 5.660959 1.406912 2.463443 11 C 2.835129 3.116638 6.350792 2.386539 3.818307 12 C 3.566316 2.875772 6.369647 2.405974 1.450599 13 C 4.988228 2.363952 4.129154 2.416558 2.827144 14 C 3.955448 4.143521 6.365330 2.813040 5.007525 15 C 1.745175 4.162236 7.819798 2.981140 4.307818 16 C 5.223191 1.351858 3.585104 3.725770 3.282013 17 C 6.217906 3.612197 3.610665 2.754271 3.634616 18 C 2.535437 6.260095 9.941749 4.323396 5.694209 19 C 6.534503 2.337247 2.342458 4.862455 4.317645 20 C 7.371813 4.107577 2.352034 4.143894 4.594206 21 C 5.816129 3.386403 5.776178 4.225171 1.341753 22 C 1.715648 6.010211 10.128007 5.045998 5.828540 23 C 7.478796 3.588643 1.339948 4.991955 4.853477 24 C 3.981710 7.641378 11.095594 5.127990 6.699171 25 C 7.004637 4.998806 6.177593 4.080623 2.086452 26 C 4.699969 8.731134 12.400519 6.496009 7.836930 27 C 4.972680 8.057592 11.022778 4.852318 6.796292 28 C 6.075160 10.006111 13.501585 7.425748 8.882431 29 C 6.290306 9.422291 12.242798 6.034004 7.976206 30 C 6.757075 10.315455 13.429206 7.226380 8.943491 31 C 8.190738 11.714250 14.693914 8.465214 10.205522 32 H 2.790798 2.390474 6.067124 3.303888 4.042854 33 H 3.262907 3.868515 7.410769 2.535789 2.078862 34 H 3.212751 2.281990 6.429240 3.349695 2.061064 35 H 4.399588 4.972824 6.906511 2.505862 5.189984 36 H 4.821551 3.959768 5.431100 3.115883 5.133483 37 H 3.896530 4.680587 7.063452 3.834793 5.915770 38 H 5.154891 4.538483 6.325018 0.973335 2.546546 39 H 6.416595 4.489242 4.495002 2.347147 3.910174 40 H 6.952110 2.580426 2.607898 5.832231 4.986603 41 H 8.324395 5.190476 2.589806 4.773574 5.425099 42 H 5.673794 2.966393 5.831756 4.871971 2.128777 43 H 2.451867 6.816879 11.088077 6.077819 6.625652 44 H 7.960610 5.998359 6.597200 4.684235 3.127170 45 H 4.425987 8.704071 12.638713 6.985461 8.062921 46 H 4.903021 7.433500 10.095697 3.925574 6.129003 47 H 6.776820 10.867999 14.498433 8.465301 9.793191 48 H 7.116351 9.900503 12.361593 6.202804 8.295378 6 7 8 9 10 6 N 0.000000 7 N 5.225015 0.000000 8 N 7.049787 2.254053 0.000000 9 N 7.604673 10.950399 13.042969 0.000000 10 C 3.212837 2.970595 4.412387 10.364223 0.000000 11 C 2.487624 4.469617 5.835036 10.035438 1.555690 12 C 3.590600 2.427264 3.601545 10.450332 1.547689 13 C 4.647624 3.296089 4.152196 11.787237 1.531805 14 C 2.989896 5.402706 6.896584 10.047163 2.546312 15 C 1.295840 4.945075 6.475637 8.859179 2.534054 16 C 5.514579 4.083910 4.243841 12.901090 2.561818 17 C 5.450049 3.622417 4.527851 12.149290 2.550993 18 C 1.380519 6.096077 7.850844 6.853549 4.404235 19 C 6.839873 4.974697 4.703948 14.190739 3.854750 20 C 6.787128 4.591497 4.962854 13.499432 3.842115 21 C 6.101512 2.198841 1.322343 12.509860 3.526312 22 C 2.315466 6.488687 7.943853 7.754020 4.758654 23 C 7.361014 5.161167 5.024712 14.435333 4.321016 24 C 2.460006 6.872821 8.789992 5.378655 5.525835 25 C 6.532354 1.322066 1.355387 12.103331 4.073313 26 C 3.740055 8.065320 9.895024 4.822456 6.813248 27 C 2.839551 6.703234 8.801544 4.823949 5.588531 28 C 4.877684 8.958331 10.876912 3.500225 7.918852 29 C 4.224040 7.749941 9.889193 3.500730 6.889086 30 C 5.069993 8.816534 10.873569 2.586724 7.950794 31 C 6.473817 9.976200 12.059113 1.148864 9.280764 32 H 3.328242 4.935031 5.914943 10.930533 2.141147 33 H 3.033992 2.719951 4.204899 9.479559 2.159175 34 H 3.995583 3.302243 3.914645 11.057655 2.200436 35 H 2.746549 5.335570 7.093260 9.253416 2.808979 36 H 4.029704 5.490819 6.787681 11.007838 2.767726 37 H 3.213598 6.409145 7.849572 10.070279 3.494158 38 H 3.795570 2.055476 4.153738 9.727854 1.936742 39 H 5.211725 3.579349 4.909589 11.434556 2.723668 40 H 7.583013 5.778069 5.185465 15.041609 4.715453 41 H 7.523419 5.206458 5.607807 13.898550 4.717707 42 H 6.401019 3.226226 2.154572 13.066528 3.915963 43 H 3.358243 7.318305 8.670402 7.718190 5.768968 44 H 7.265717 2.101876 2.150594 12.352362 4.911749 45 H 4.093548 8.452443 10.123542 5.627280 7.097734 46 H 2.465206 5.944277 8.103878 5.644240 4.806044 47 H 5.843079 9.912484 11.768558 3.480512 8.899717 48 H 4.859038 7.903022 10.105358 3.480850 7.224340 11 12 13 14 15 11 C 0.000000 12 C 2.543512 0.000000 13 C 2.521061 2.530070 0.000000 14 C 1.530744 3.901786 3.060881 0.000000 15 C 1.507402 2.888354 3.861024 2.489319 0.000000 16 C 3.167875 3.064841 1.393500 3.844033 4.493590 17 C 3.547604 3.660986 1.395459 3.582602 4.887938 18 C 3.670668 4.422755 5.879618 4.268410 2.216309 19 C 4.441581 4.372719 2.449505 4.857401 5.828778 20 C 4.722094 4.816444 2.436655 4.642985 6.143968 21 C 4.798409 2.528275 3.431176 6.003418 5.393105 22 C 3.914222 4.502471 6.160552 4.777499 2.434873 23 C 5.056787 5.074670 2.789211 5.164035 6.512232 24 C 4.938944 5.570608 7.018584 5.308816 3.584810 25 C 5.598849 3.473323 4.012451 6.516088 6.179156 26 C 6.159557 6.712761 8.315345 6.569441 4.720844 27 C 5.221338 5.826232 7.023574 5.354409 4.125245 28 C 7.353750 7.852806 9.420259 7.641642 5.971410 29 C 6.584587 7.107421 8.297376 6.621145 5.510973 30 C 7.535337 8.024109 9.411758 7.663197 6.300476 31 C 8.918916 9.362120 10.720081 8.974452 7.720436 32 H 1.095117 2.808052 2.642530 2.159875 2.117403 33 H 2.858944 1.092783 3.454905 4.187636 2.640893 34 H 2.721727 1.089932 2.897255 4.203963 3.031631 35 H 2.159676 4.169792 3.512386 1.090451 2.734882 36 H 2.170115 4.239406 2.691633 1.092359 3.443183 37 H 2.162457 4.697604 4.010404 1.092029 2.723174 38 H 3.226680 2.447663 2.689385 3.764488 3.747325 39 H 3.732783 3.916576 2.133014 3.573984 4.906645 40 H 5.160173 5.044518 3.426019 5.650021 6.479501 41 H 5.602988 5.735991 3.423529 5.338778 6.998293 42 H 4.941896 2.861247 3.750282 6.230035 5.527736 43 H 4.949123 5.359874 7.157040 5.826536 3.494477 44 H 6.458598 4.456388 4.800343 7.243499 7.036966 45 H 6.336041 6.880382 8.581801 6.867509 4.840818 46 H 4.574405 5.220278 6.172470 4.607132 3.723368 47 H 8.291992 8.759491 10.408052 8.612673 6.867247 48 H 7.055359 7.547044 8.549079 6.958587 6.148330 16 17 18 19 20 16 C 0.000000 17 C 2.373096 0.000000 18 C 6.633450 6.766878 0.000000 19 C 1.383835 2.789404 7.990765 0.000000 20 C 2.755851 1.392027 8.106169 2.427808 0.000000 21 C 3.401476 4.186007 6.867738 4.128944 4.805867 22 C 6.650424 7.245635 1.368316 8.006021 8.519851 23 C 2.362508 2.386246 8.616632 1.386723 1.385421 24 C 7.909803 7.744760 1.475063 9.257007 9.115823 25 C 4.535486 4.157374 7.381553 5.132994 4.790416 26 C 9.124223 9.105053 2.508345 10.485890 10.472273 27 C 8.098000 7.514638 2.483846 9.393746 8.886559 28 C 10.319848 10.098808 3.779054 11.672833 11.477337 29 C 9.421170 8.685616 3.763276 10.698548 10.044849 30 C 10.452493 9.911254 4.266848 11.769088 11.283797 31 C 11.806263 11.136595 5.704692 13.107362 12.497726 32 H 2.766052 3.844688 4.315259 3.985329 4.809335 33 H 4.122946 4.470801 3.656714 5.449132 5.722473 34 H 2.941761 4.210018 4.677927 4.229836 5.209881 35 H 4.555215 3.776674 4.066663 5.572194 4.936825 36 H 3.385901 2.955827 5.333755 4.161082 3.801818 37 H 4.576785 4.587904 4.290395 5.534160 5.539076 38 H 3.965306 2.857073 4.912889 5.016202 4.171173 39 H 3.354543 1.083654 6.545753 3.873018 2.148835 40 H 2.153662 3.872015 8.655658 1.082655 3.413029 41 H 3.838873 2.167469 8.869216 3.400128 1.083191 42 H 3.332652 4.692270 7.093277 3.994627 5.203189 43 H 7.565788 8.280511 2.213380 8.912876 9.543156 44 H 5.410366 4.677812 8.122151 5.880524 5.194500 45 H 9.247583 9.496941 2.735812 10.612845 10.839237 46 H 7.329105 6.549515 2.671905 8.579681 7.910148 47 H 11.255956 11.132235 4.655721 12.618012 12.509586 48 H 9.760734 8.769638 4.633414 10.982211 10.093733 21 22 23 24 25 21 C 0.000000 22 C 6.833601 0.000000 23 C 4.757173 8.824784 0.000000 24 C 7.932735 2.537241 9.767562 0.000000 25 C 2.090776 7.697089 5.221683 8.160063 0.000000 26 C 9.011690 3.023494 11.071200 1.401225 9.319457 27 C 8.103923 3.767213 9.712494 1.400754 7.984474 28 C 10.088725 4.405482 12.173363 2.421831 10.194081 29 C 9.284360 4.948706 10.946878 2.421698 8.985290 30 C 10.211301 5.204362 12.116708 2.791931 10.041588 31 C 11.473814 6.618090 13.393369 4.229791 11.160621 32 H 4.771171 4.231436 4.837394 5.696801 5.926161 33 H 3.246578 3.812947 6.102358 4.689812 3.887734 34 H 2.643426 4.440452 5.188444 5.969574 4.134348 35 H 6.320478 4.866917 5.698848 4.856386 6.510105 36 H 5.985126 5.799254 4.304953 6.371274 6.461264 37 H 6.875987 4.680845 5.931292 5.328811 7.536175 38 H 3.770965 5.616186 5.062178 5.617456 3.252439 39 H 4.681145 7.214965 3.372755 7.352349 4.242129 40 H 4.580754 8.522850 2.162814 9.985836 5.830989 41 H 5.642909 9.387562 2.141175 9.780366 5.305395 42 H 1.081180 6.858398 4.880139 8.272564 3.151691 43 H 7.552589 1.079867 9.795205 2.942262 8.481937 44 H 3.134988 8.546325 5.756380 8.771947 1.080450 45 H 9.152323 2.727444 11.316672 2.161805 9.681655 46 H 7.463106 4.030493 8.801184 2.146216 7.229196 47 H 10.960690 5.069728 13.168250 3.406367 11.127615 48 H 9.617439 5.891096 11.098591 3.406498 9.094552 26 27 28 29 30 26 C 0.000000 27 C 2.416402 0.000000 28 C 1.385708 2.791310 0.000000 29 C 2.790468 1.386779 2.428152 0.000000 30 C 2.407530 2.408028 1.400187 1.399138 0.000000 31 C 3.721544 3.722675 2.455472 2.455473 1.437860 32 H 6.806834 6.149198 8.076135 7.528133 8.390458 33 H 5.785832 4.973886 6.886104 6.217508 7.070944 34 H 6.997629 6.440310 8.230607 7.761300 8.566345 35 H 6.180137 4.648518 7.118562 5.831745 6.968493 36 H 7.650698 6.338158 8.705998 7.572869 8.671246 37 H 6.464895 5.523810 7.556029 6.764331 7.685651 38 H 6.953150 5.264855 7.815735 6.353930 7.554299 39 H 8.742528 6.943154 9.628291 8.022134 9.307712 40 H 11.156595 10.229279 12.391962 11.560974 12.576484 41 H 11.161434 9.420505 12.092706 10.499680 11.791409 42 H 9.282419 8.604428 10.439188 9.839787 10.691622 43 H 2.916679 4.305457 4.248084 5.303924 5.278910 44 H 9.937536 8.452855 10.711169 9.344654 10.439151 45 H 1.084561 3.403864 2.134022 3.874906 3.386260 46 H 3.394079 1.083579 3.874803 2.149068 3.394966 47 H 2.149446 3.875385 1.084110 3.408709 2.156476 48 H 3.874645 2.150666 3.408601 1.084207 2.155025 31 32 33 34 35 31 C 0.000000 32 H 9.799351 0.000000 33 H 8.396705 3.330461 0.000000 34 H 9.945138 2.563721 1.782818 0.000000 35 H 8.216476 3.061727 4.264514 4.697787 0.000000 36 H 9.954755 2.504359 4.745758 4.523142 1.777705 37 H 8.997362 2.488848 4.908213 4.832382 1.774783 38 H 8.734681 4.038605 2.563193 3.505196 3.447913 39 H 10.464328 4.298063 4.512679 4.669887 3.444298 40 H 13.941274 4.520836 6.127639 4.696365 6.458848 41 H 12.941156 5.783349 6.577264 6.217456 5.487991 42 H 12.000912 4.679153 3.638094 2.535560 6.705987 43 H 6.621053 5.167877 4.627641 5.202070 5.929567 44 H 11.470000 6.866501 4.777058 5.186100 7.124524 45 H 4.587327 6.828943 5.987108 6.999172 6.639324 46 H 4.601618 5.586507 4.474604 5.942653 3.802059 47 H 2.673533 8.952797 7.779081 9.069551 8.135321 48 H 2.673040 8.063432 6.706242 8.303368 6.057105 36 37 38 39 40 36 H 0.000000 37 H 1.774221 0.000000 38 H 3.961067 4.799599 0.000000 39 H 3.088490 4.628561 2.395415 0.000000 40 H 4.981898 6.204194 5.991545 4.955607 0.000000 41 H 4.457684 6.227932 4.731088 2.502829 4.297045 42 H 6.205824 6.992052 4.581689 5.344991 4.209241 43 H 6.844018 5.658551 6.593830 8.269713 9.363571 44 H 7.148044 8.297455 3.770141 4.604457 6.607074 45 H 7.954789 6.670149 7.471666 9.246599 11.195721 46 H 5.516500 4.927261 4.347974 5.921484 9.466723 47 H 9.688673 8.464761 8.848630 10.687830 13.300091 48 H 7.824624 7.183719 6.449240 8.000931 11.901177 41 42 43 44 45 41 H 0.000000 42 H 6.126364 0.000000 43 H 10.429734 7.509147 0.000000 44 H 5.510173 4.167958 9.334280 0.000000 45 H 11.600151 9.301501 2.266011 10.378856 0.000000 46 H 8.398278 8.029947 4.774491 7.666651 4.294825 47 H 13.146015 11.264732 4.704337 11.654793 2.461837 48 H 10.443803 10.262869 6.324135 9.339974 4.959050 46 47 48 46 H 0.000000 47 H 4.958895 0.000000 48 H 2.485690 4.301023 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2893751 0.0617636 0.0598735 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3108.1774905093 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : TetraHydroFuran, Eps= 7.425700 Eps(inf)= 1.974025 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-44069.chk" B after Tr= -0.000429 -0.000141 0.000226 Rot= 1.000000 0.000005 0.000012 0.000010 Ang= 0.00 deg. ExpMin= 1.17D-01 ExpMax= 2.19D+04 ExpMxC= 3.30D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 1009 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 1009 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= 41336832. Iteration 1 A*A^-1 deviation from unit magnitude is 4.88D-15 for 3681. Iteration 1 A*A^-1 deviation from orthogonality is 2.01D-15 for 1664 1502. Iteration 1 A^-1*A deviation from unit magnitude is 4.00D-15 for 3681. Iteration 1 A^-1*A deviation from orthogonality is 2.76D-15 for 1536 402. Error on total polarization charges = 0.00945 SCF Done: E(RM062X) = -1794.87981409 A.U. after 10 cycles NFock= 10 Conv=0.79D-08 -V/T= 2.0070 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000020386 -0.000009198 -0.000005480 2 9 0.000000134 -0.000004306 -0.000000884 3 9 -0.000002029 0.000001505 -0.000000024 4 8 0.000001283 0.000003854 0.000000206 5 7 0.000029477 0.000029002 0.000035501 6 7 -0.000002330 -0.000000542 0.000004606 7 7 -0.000007677 -0.000004795 -0.000000198 8 7 -0.000002847 -0.000001867 0.000002366 9 7 0.020418558 0.005845150 -0.009565516 10 6 0.000006165 -0.000003299 -0.000004434 11 6 0.000004134 0.000002961 -0.000001728 12 6 -0.000003894 -0.000017195 -0.000011832 13 6 -0.000005199 0.000019904 0.000010957 14 6 0.000008357 0.000003279 -0.000002687 15 6 -0.000014244 -0.000021261 0.000022791 16 6 -0.000000777 0.000006561 0.000001534 17 6 0.000001973 -0.000011585 -0.000001695 18 6 -0.000002853 -0.000021356 0.000021097 19 6 -0.000000062 -0.000002274 -0.000000448 20 6 -0.000001410 0.000004089 0.000001112 21 6 -0.000015324 -0.000020111 -0.000014381 22 6 0.000002436 0.000022076 -0.000014440 23 6 0.000001744 -0.000000972 0.000000139 24 6 0.000055852 0.000015926 -0.000030012 25 6 -0.000001601 -0.000000735 0.000004165 26 6 -0.000093571 -0.000022830 -0.000001539 27 6 -0.000059549 -0.000019617 0.000067305 28 6 0.000006931 0.000079813 -0.000238969 29 6 0.000211334 -0.000011217 0.000139187 30 6 -0.000510712 -0.000144912 0.000233992 31 6 -0.019980960 -0.005713781 0.009359095 32 1 -0.000015342 -0.000001067 -0.000014662 33 1 -0.000000923 0.000001044 0.000000143 34 1 0.000005909 -0.000004970 0.000001173 35 1 -0.000004227 0.000004237 -0.000004175 36 1 -0.000001479 -0.000003552 -0.000000190 37 1 0.000004776 0.000002232 -0.000004305 38 1 -0.000007269 -0.000002063 -0.000003352 39 1 0.000000005 0.000002197 0.000000903 40 1 -0.000000130 0.000000194 0.000000128 41 1 -0.000000408 0.000001569 0.000000375 42 1 0.000007511 0.000005032 0.000009889 43 1 0.000000807 -0.000005180 -0.000005159 44 1 -0.000000417 0.000001169 0.000005855 45 1 -0.000010464 -0.000005950 0.000003912 46 1 -0.000007892 -0.000000592 0.000005163 47 1 0.000006157 -0.000003070 0.000000407 48 1 0.000000432 0.000006506 -0.000005891 ------------------------------------------------------------------- Cartesian Forces: Max 0.020418558 RMS 0.002716408 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.023292801 RMS 0.001445036 Search for a local minimum. Step number 134 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 63 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 -1 0 0 0 -1 0 0 -1 0 -1 -1 0 0 -1 ITU= 0 -1 0 0 -1 -1 0 -1 0 0 -1 -1 0 0 -1 0 -1 -1 0 0 Use linear search instead of GDIIS. Skip linear search -- no minimum in search direction. Steepest descent instead of Quadratic search. Steepest descent step scaled to max of 0.05000. Iteration 1 RMS(Cart)= 0.00313644 RMS(Int)= 0.00000013 Iteration 2 RMS(Cart)= 0.00000035 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29790 -0.00001 0.00000 -0.00003 -0.00003 3.29788 R2 3.24210 0.00002 0.00000 0.00005 0.00005 3.24215 R3 2.55464 -0.00000 0.00000 -0.00000 -0.00000 2.55464 R4 2.53213 0.00000 0.00000 0.00000 0.00000 2.53214 R5 2.65868 0.00000 0.00000 0.00000 0.00000 2.65868 R6 1.83934 -0.00000 0.00000 -0.00000 -0.00000 1.83933 R7 2.54913 -0.00000 0.00000 -0.00000 -0.00000 2.54913 R8 2.74123 0.00000 0.00000 0.00001 0.00001 2.74124 R9 2.53555 -0.00000 0.00000 -0.00000 -0.00000 2.53555 R10 2.44878 0.00001 0.00000 0.00003 0.00003 2.44881 R11 2.60880 0.00001 0.00000 0.00002 0.00002 2.60883 R12 2.49834 0.00000 0.00000 0.00000 0.00000 2.49834 R13 2.49887 0.00000 0.00000 0.00000 0.00000 2.49887 R14 2.56131 -0.00000 0.00000 -0.00000 -0.00000 2.56131 R15 2.17104 0.02329 0.00000 0.05000 0.05000 2.22104 R16 2.93983 0.00000 0.00000 0.00000 0.00000 2.93983 R17 2.92471 -0.00000 0.00000 -0.00000 -0.00000 2.92471 R18 2.89469 0.00000 0.00000 0.00000 0.00000 2.89469 R19 2.89269 -0.00000 0.00000 -0.00000 -0.00000 2.89269 R20 2.84858 0.00000 0.00000 0.00001 0.00001 2.84858 R21 2.06947 0.00000 0.00000 0.00000 0.00000 2.06947 R22 2.06506 -0.00000 0.00000 -0.00000 -0.00000 2.06506 R23 2.05967 -0.00000 0.00000 -0.00000 -0.00000 2.05967 R24 2.63333 0.00000 0.00000 0.00000 0.00000 2.63334 R25 2.63704 -0.00000 0.00000 -0.00000 -0.00000 2.63704 R26 2.06065 -0.00000 0.00000 -0.00000 -0.00000 2.06065 R27 2.06426 0.00000 0.00000 0.00000 0.00000 2.06426 R28 2.06364 0.00000 0.00000 0.00000 0.00000 2.06364 R29 2.61507 0.00000 0.00000 0.00000 0.00000 2.61507 R30 2.63055 0.00000 0.00000 0.00000 0.00000 2.63055 R31 2.04781 0.00000 0.00000 0.00000 0.00000 2.04781 R32 2.58574 -0.00001 0.00000 -0.00002 -0.00002 2.58573 R33 2.78746 0.00004 0.00000 0.00010 0.00010 2.78756 R34 2.62053 -0.00000 0.00000 -0.00000 -0.00000 2.62053 R35 2.04592 0.00000 0.00000 0.00000 0.00000 2.04592 R36 2.61807 -0.00000 0.00000 -0.00000 -0.00000 2.61807 R37 2.04693 0.00000 0.00000 0.00000 0.00000 2.04693 R38 2.04313 -0.00000 0.00000 -0.00000 -0.00000 2.04313 R39 2.04065 -0.00000 0.00000 -0.00001 -0.00001 2.04065 R40 2.64793 -0.00007 0.00000 -0.00015 -0.00015 2.64778 R41 2.64704 -0.00007 0.00000 -0.00015 -0.00015 2.64690 R42 2.04175 0.00000 0.00000 0.00000 0.00000 2.04175 R43 2.61861 0.00009 0.00000 0.00019 0.00019 2.61880 R44 2.04952 0.00001 0.00000 0.00002 0.00002 2.04954 R45 2.62063 0.00009 0.00000 0.00019 0.00019 2.62082 R46 2.04767 0.00000 0.00000 0.00001 0.00001 2.04768 R47 2.64597 -0.00017 0.00000 -0.00037 -0.00037 2.64560 R48 2.04867 0.00001 0.00000 0.00001 0.00001 2.04868 R49 2.64399 -0.00018 0.00000 -0.00038 -0.00038 2.64361 R50 2.04885 0.00001 0.00000 0.00001 0.00001 2.04887 R51 2.71716 0.00050 0.00000 0.00107 0.00107 2.71824 A1 1.56070 -0.00000 0.00000 -0.00001 -0.00001 1.56069 A2 1.87647 -0.00000 0.00000 -0.00000 -0.00000 1.87646 A3 2.09763 0.00000 0.00000 0.00000 0.00000 2.09764 A4 1.91308 -0.00000 0.00000 -0.00000 -0.00000 1.91307 A5 2.26406 -0.00000 0.00000 -0.00000 -0.00000 2.26406 A6 1.95076 0.00001 0.00000 0.00003 0.00003 1.95079 A7 1.79293 0.00000 0.00000 0.00000 0.00000 1.79293 A8 1.79177 -0.00000 0.00000 -0.00000 -0.00000 1.79177 A9 1.87136 0.00000 0.00000 0.00000 0.00000 1.87137 A10 1.90147 0.00000 0.00000 0.00000 0.00000 1.90147 A11 1.92969 -0.00000 0.00000 -0.00000 -0.00000 1.92969 A12 1.92140 -0.00000 0.00000 -0.00000 -0.00000 1.92140 A13 1.91074 -0.00000 0.00000 -0.00000 -0.00000 1.91074 A14 1.92836 0.00000 0.00000 0.00000 0.00000 1.92836 A15 1.94036 -0.00000 0.00000 -0.00000 -0.00000 1.94036 A16 1.94835 0.00000 0.00000 0.00000 0.00000 1.94835 A17 1.85796 -0.00000 0.00000 -0.00000 -0.00000 1.85796 A18 1.92053 0.00000 0.00000 0.00000 0.00000 1.92053 A19 1.91223 -0.00000 0.00000 -0.00000 -0.00000 1.91223 A20 1.88229 -0.00000 0.00000 -0.00000 -0.00000 1.88228 A21 1.92775 0.00000 0.00000 0.00000 0.00000 1.92776 A22 1.89944 0.00000 0.00000 0.00000 0.00000 1.89944 A23 1.87786 -0.00000 0.00000 -0.00000 -0.00000 1.87786 A24 1.89344 -0.00000 0.00000 -0.00000 -0.00000 1.89343 A25 1.95311 0.00000 0.00000 0.00000 0.00000 1.95311 A26 1.91165 -0.00000 0.00000 -0.00000 -0.00000 1.91165 A27 2.13271 0.00000 0.00000 0.00000 0.00000 2.13272 A28 2.11512 -0.00000 0.00000 -0.00000 -0.00000 2.11512 A29 2.03535 -0.00000 0.00000 -0.00000 -0.00000 2.03535 A30 1.91672 -0.00000 0.00000 -0.00000 -0.00000 1.91672 A31 1.92916 0.00000 0.00000 0.00000 0.00000 1.92917 A32 1.91893 -0.00000 0.00000 -0.00000 -0.00000 1.91893 A33 1.90343 -0.00000 0.00000 -0.00000 -0.00000 1.90343 A34 1.89924 0.00000 0.00000 0.00000 0.00000 1.89924 A35 1.89592 -0.00000 0.00000 -0.00000 -0.00000 1.89592 A36 1.98864 -0.00000 0.00000 -0.00001 -0.00001 1.98863 A37 2.11412 0.00000 0.00000 0.00000 0.00000 2.11413 A38 2.18042 0.00000 0.00000 0.00001 0.00001 2.18042 A39 2.07461 0.00000 0.00000 0.00000 0.00000 2.07462 A40 2.04853 -0.00000 0.00000 -0.00000 -0.00000 2.04852 A41 2.16001 0.00000 0.00000 0.00000 0.00000 2.16001 A42 2.12733 0.00000 0.00000 0.00000 0.00000 2.12733 A43 2.06259 -0.00000 0.00000 -0.00000 -0.00000 2.06259 A44 2.09324 0.00000 0.00000 0.00000 0.00000 2.09324 A45 2.00322 -0.00002 0.00000 -0.00004 -0.00004 2.00319 A46 2.07568 0.00001 0.00000 0.00003 0.00003 2.07570 A47 2.20426 0.00001 0.00000 0.00001 0.00001 2.20427 A48 2.04234 0.00000 0.00000 0.00000 0.00000 2.04234 A49 2.11490 -0.00000 0.00000 -0.00000 -0.00000 2.11490 A50 2.12594 -0.00000 0.00000 -0.00000 -0.00000 2.12594 A51 2.06721 0.00000 0.00000 0.00000 0.00000 2.06721 A52 2.12494 0.00000 0.00000 0.00000 0.00000 2.12494 A53 2.09104 -0.00000 0.00000 -0.00000 -0.00000 2.09104 A54 1.92545 0.00000 0.00000 0.00000 0.00000 1.92545 A55 2.13948 -0.00000 0.00000 -0.00000 -0.00000 2.13948 A56 2.21824 -0.00000 0.00000 -0.00000 -0.00000 2.21824 A57 1.92142 0.00001 0.00000 0.00002 0.00002 1.92145 A58 2.10987 -0.00000 0.00000 -0.00001 -0.00001 2.10986 A59 2.25186 -0.00001 0.00000 -0.00002 -0.00002 2.25184 A60 2.06681 0.00000 0.00000 0.00000 0.00000 2.06681 A61 2.08225 0.00000 0.00000 0.00000 0.00000 2.08225 A62 2.13413 -0.00000 0.00000 -0.00000 -0.00000 2.13413 A63 2.11849 0.00002 0.00000 0.00004 0.00004 2.11853 A64 2.08474 0.00003 0.00000 0.00007 0.00007 2.08481 A65 2.07995 -0.00005 0.00000 -0.00011 -0.00011 2.07984 A66 2.00136 -0.00000 0.00000 -0.00000 -0.00000 2.00136 A67 2.12467 0.00000 0.00000 0.00000 0.00000 2.12467 A68 2.15715 0.00000 0.00000 0.00000 0.00000 2.15715 A69 2.10632 -0.00001 0.00000 -0.00001 -0.00001 2.10630 A70 2.09972 -0.00001 0.00000 -0.00002 -0.00002 2.09970 A71 2.07708 0.00001 0.00000 0.00003 0.00003 2.07711 A72 2.10537 -0.00001 0.00000 -0.00001 -0.00001 2.10536 A73 2.07629 -0.00001 0.00000 -0.00001 -0.00001 2.07628 A74 2.10152 0.00001 0.00000 0.00003 0.00003 2.10155 A75 2.08704 0.00005 0.00000 0.00011 0.00011 2.08715 A76 2.10302 -0.00003 0.00000 -0.00005 -0.00005 2.10296 A77 2.09311 -0.00003 0.00000 -0.00006 -0.00006 2.09305 A78 2.08773 0.00005 0.00000 0.00011 0.00011 2.08784 A79 2.10331 -0.00003 0.00000 -0.00005 -0.00005 2.10325 A80 2.09215 -0.00003 0.00000 -0.00006 -0.00006 2.09209 A81 2.09993 -0.00004 0.00000 -0.00009 -0.00009 2.09984 A82 2.09099 0.00002 0.00000 0.00005 0.00005 2.09103 A83 2.09226 0.00002 0.00000 0.00004 0.00004 2.09230 A84 3.14138 0.00000 0.00000 0.00000 0.00000 3.14139 A85 3.14156 0.00000 0.00000 0.00000 0.00000 3.14157 D1 0.00637 -0.00000 0.00000 -0.00000 -0.00000 0.00637 D2 -3.13721 0.00000 0.00000 0.00001 0.00001 -3.13720 D3 -0.00627 -0.00000 0.00000 -0.00000 -0.00000 -0.00627 D4 3.12706 -0.00000 0.00000 -0.00000 -0.00000 3.12706 D5 -2.89411 -0.00000 0.00000 -0.00001 -0.00001 -2.89412 D6 -0.81513 -0.00001 0.00000 -0.00001 -0.00001 -0.81514 D7 1.30720 -0.00000 0.00000 -0.00001 -0.00001 1.30719 D8 3.02984 -0.00001 0.00000 -0.00002 -0.00002 3.02982 D9 0.01417 0.00000 0.00000 0.00000 0.00000 0.01418 D10 -1.02167 0.00001 0.00000 0.00002 0.00002 -1.02165 D11 1.05516 0.00001 0.00000 0.00002 0.00002 1.05518 D12 3.12508 0.00001 0.00000 0.00002 0.00002 3.12509 D13 1.96550 -0.00000 0.00000 -0.00001 -0.00001 1.96549 D14 -2.24086 -0.00000 0.00000 -0.00001 -0.00001 -2.24087 D15 -0.17094 -0.00000 0.00000 -0.00001 -0.00001 -0.17095 D16 -0.02001 -0.00000 0.00000 -0.00000 -0.00000 -0.02001 D17 3.12790 0.00000 0.00000 0.00001 0.00001 3.12791 D18 -3.01999 0.00001 0.00000 0.00002 0.00002 -3.01997 D19 0.12793 0.00001 0.00000 0.00003 0.00003 0.12796 D20 -0.00451 0.00000 0.00000 0.00000 0.00000 -0.00451 D21 3.13916 -0.00000 0.00000 -0.00001 -0.00001 3.13915 D22 -0.00054 -0.00000 0.00000 -0.00000 -0.00000 -0.00054 D23 -3.13543 0.00000 0.00000 0.00001 0.00001 -3.13542 D24 -0.00417 -0.00000 0.00000 -0.00000 -0.00000 -0.00417 D25 3.13212 -0.00000 0.00000 -0.00000 -0.00000 3.13212 D26 0.01611 0.00000 0.00000 0.00000 0.00000 0.01611 D27 -3.13216 -0.00000 0.00000 -0.00001 -0.00001 -3.13217 D28 -0.00732 -0.00000 0.00000 -0.00000 -0.00000 -0.00732 D29 3.13969 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1.25921 D48 -3.04197 0.00001 0.00000 0.00001 0.00001 -3.04195 D49 0.10094 0.00001 0.00000 0.00002 0.00002 0.10096 D50 1.18330 0.00001 0.00000 0.00001 0.00001 1.18331 D51 -1.95697 0.00001 0.00000 0.00002 0.00002 -1.95695 D52 -0.93558 0.00001 0.00000 0.00001 0.00001 -0.93556 D53 2.20733 0.00001 0.00000 0.00002 0.00002 2.20736 D54 1.10758 -0.00000 0.00000 -0.00000 -0.00000 1.10758 D55 -0.99332 -0.00000 0.00000 -0.00001 -0.00001 -0.99333 D56 -3.08632 -0.00000 0.00000 -0.00001 -0.00001 -3.08633 D57 -1.06013 -0.00000 0.00000 -0.00001 -0.00001 -1.06014 D58 3.12215 -0.00000 0.00000 -0.00001 -0.00001 3.12214 D59 1.02915 -0.00000 0.00000 -0.00001 -0.00001 1.02914 D60 -3.12682 -0.00000 0.00000 -0.00001 -0.00001 -3.12683 D61 1.05546 -0.00000 0.00000 -0.00001 -0.00001 1.05545 D62 -1.03754 -0.00000 0.00000 -0.00001 -0.00001 -1.03754 D63 1.85876 0.00000 0.00000 0.00001 0.00001 1.85877 D64 -1.28505 0.00001 0.00000 0.00002 0.00002 -1.28503 D65 -2.26133 0.00000 0.00000 0.00001 0.00001 -2.26133 D66 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0.00000 0.00000 -0.00741 D85 0.00528 0.00000 0.00000 0.00000 0.00000 0.00528 D86 -3.12718 0.00000 0.00000 0.00000 0.00000 -3.12718 D87 3.13960 -0.00001 0.00000 -0.00001 -0.00001 3.13959 D88 0.00714 -0.00001 0.00000 -0.00001 -0.00001 0.00712 D89 -2.96514 0.00001 0.00000 0.00002 0.00002 -2.96513 D90 0.17638 0.00001 0.00000 0.00003 0.00003 0.17641 D91 0.18399 0.00001 0.00000 0.00003 0.00003 0.18403 D92 -2.95767 0.00002 0.00000 0.00004 0.00004 -2.95763 D93 3.14091 0.00000 0.00000 0.00000 0.00000 3.14091 D94 -0.00131 -0.00000 0.00000 -0.00000 -0.00000 -0.00131 D95 -0.00253 -0.00000 0.00000 -0.00000 -0.00000 -0.00253 D96 3.13844 -0.00000 0.00000 -0.00000 -0.00000 3.13844 D97 3.14018 -0.00000 0.00000 -0.00000 -0.00000 3.14018 D98 -0.00079 -0.00000 0.00000 -0.00000 -0.00000 -0.00079 D99 -0.00167 -0.00000 0.00000 -0.00000 -0.00000 -0.00167 D100 3.14055 -0.00000 0.00000 -0.00000 -0.00000 3.14054 D101 -3.13378 0.00000 0.00000 0.00001 0.00001 -3.13377 D102 0.02068 0.00000 0.00000 0.00001 0.00001 0.02068 D103 0.00788 -0.00000 0.00000 -0.00000 -0.00000 0.00788 D104 -3.12085 -0.00000 0.00000 -0.00000 -0.00000 -3.12085 D105 3.13542 -0.00000 0.00000 -0.00001 -0.00001 3.13541 D106 -0.00358 -0.00000 0.00000 -0.00001 -0.00001 -0.00359 D107 -0.00624 -0.00000 0.00000 -0.00000 -0.00000 -0.00625 D108 3.13794 0.00000 0.00000 0.00000 0.00000 3.13795 D109 -0.00426 0.00000 0.00000 0.00000 0.00000 -0.00426 D110 -3.13948 0.00000 0.00000 0.00000 0.00000 -3.13948 D111 3.12463 0.00000 0.00000 0.00000 0.00000 3.12464 D112 -0.01059 0.00000 0.00000 0.00000 0.00000 -0.01058 D113 0.00102 0.00000 0.00000 0.00000 0.00000 0.00102 D114 -3.13903 0.00000 0.00000 0.00000 0.00000 -3.13902 D115 3.13998 -0.00000 0.00000 -0.00000 -0.00000 3.13998 D116 -0.00006 -0.00000 0.00000 -0.00000 -0.00000 -0.00007 D117 -0.00107 -0.00000 0.00000 -0.00000 -0.00000 -0.00107 D118 -3.13959 -0.00000 0.00000 -0.00000 -0.00000 -3.13959 D119 3.13419 -0.00000 0.00000 -0.00000 -0.00000 3.13419 D120 -0.00433 -0.00000 0.00000 -0.00000 -0.00000 -0.00433 D121 0.00268 -0.00000 0.00000 -0.00000 -0.00000 0.00268 D122 3.14120 0.00000 0.00000 0.00000 0.00000 3.14120 D123 -3.14045 -0.00000 0.00000 -0.00000 -0.00000 -3.14045 D124 -0.00193 -0.00000 0.00000 -0.00000 -0.00000 -0.00193 Item Value Threshold Converged? Maximum Force 0.023293 0.000002 NO RMS Force 0.001445 0.000001 NO Maximum Displacement 0.044374 0.000006 NO RMS Displacement 0.003136 0.000004 NO Predicted change in Energy=-7.326759D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.754609 -1.550113 2.613594 2 9 0 -3.556445 -0.924621 1.740454 3 9 0 -6.938785 -0.986472 -1.492149 4 8 0 -0.783991 0.307457 -1.221294 5 7 0 -2.203451 2.003389 0.787154 6 7 0 1.568435 -1.038289 0.239587 7 7 0 -1.992874 2.743797 -0.320588 8 7 0 -3.828585 3.466199 0.769851 9 7 0 8.710317 0.781578 -1.740725 10 6 0 -1.506961 -0.179709 -0.117035 11 6 0 -0.867843 -1.538801 0.288637 12 6 0 -1.387827 0.832449 1.047732 13 6 0 -2.976660 -0.397483 -0.489849 14 6 0 -0.780667 -2.488179 -0.908968 15 6 0 0.497539 -1.350619 0.899036 16 6 0 -3.935234 -0.764393 0.452678 17 6 0 -3.420440 -0.237162 -1.803114 18 6 0 2.667487 -0.932416 1.068287 19 6 0 -5.270545 -0.968441 0.152165 20 6 0 -4.752065 -0.432875 -2.158375 21 6 0 -3.306882 2.436861 1.415518 22 6 0 2.413299 -1.172184 2.391226 23 6 0 -5.652359 -0.795234 -1.169659 24 6 0 3.972323 -0.574440 0.480737 25 6 0 -2.991271 3.609756 -0.286259 26 6 0 5.155463 -0.655608 1.226924 27 6 0 4.033235 -0.144064 -0.850789 28 6 0 6.372413 -0.306862 0.663123 29 6 0 5.246013 0.205560 -1.425562 30 6 0 6.419031 0.125984 -0.667459 31 6 0 7.679936 0.486793 -1.258230 32 1 0 -1.520586 -1.972464 1.053585 33 1 0 -0.343213 1.141963 1.132323 34 1 0 -1.718755 0.404360 1.993871 35 1 0 -0.119577 -2.067212 -1.667144 36 1 0 -1.769444 -2.645857 -1.345669 37 1 0 -0.381894 -3.453695 -0.590710 38 1 0 -1.022158 1.244056 -1.337209 39 1 0 -2.694366 0.039724 -2.558401 40 1 0 -5.981135 -1.248959 0.919312 41 1 0 -5.093818 -0.309412 -3.178798 42 1 0 -3.676655 1.981355 2.323667 43 1 0 3.092058 -1.140892 3.230519 44 1 0 -3.111729 4.368613 -1.045863 45 1 0 5.132176 -1.004830 2.253467 46 1 0 3.116677 -0.085795 -1.425835 47 1 0 7.286216 -0.372709 1.242725 48 1 0 5.290588 0.540713 -2.455711 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.442837 0.000000 3 F 8.738600 4.679078 0.000000 4 O 4.530367 4.239866 6.295165 0.000000 5 N 4.971255 3.363424 6.046312 2.987460 0.000000 6 N 2.561285 5.341340 8.681843 3.078817 4.876347 7 N 5.881814 4.488868 6.304720 2.865035 1.348939 8 N 7.040485 4.505045 5.883559 4.817869 2.186589 9 N 9.364303 12.864804 15.750625 9.520320 11.269132 10 C 3.801189 2.864532 5.660964 1.406913 2.463448 11 C 2.835120 3.116660 6.350795 2.386544 3.818308 12 C 3.566308 2.875771 6.369663 2.405975 1.450602 13 C 4.988214 2.363954 4.129159 2.416557 2.827150 14 C 3.955437 4.143561 6.365348 2.813030 5.007528 15 C 1.745162 4.162240 7.819801 2.981164 4.307811 16 C 5.223173 1.351858 3.585107 3.725772 3.282006 17 C 6.217891 3.612197 3.610667 2.754266 3.634641 18 C 2.535473 6.260127 9.941791 4.323444 5.694210 19 C 6.534482 2.337247 2.342460 4.862455 4.317644 20 C 7.371795 4.107577 2.352035 4.143889 4.594231 21 C 5.816103 3.386359 5.776198 4.225177 1.341753 22 C 1.715672 6.010211 10.128009 5.046019 5.828524 23 C 7.478775 3.588642 1.339950 4.991953 4.853491 24 C 3.981796 7.641456 11.095690 5.128077 6.699199 25 C 7.004642 4.998756 6.177568 4.080632 2.086454 26 C 4.700054 8.731175 12.400551 6.496028 7.836917 27 C 4.972757 8.057732 11.022986 4.852506 6.796371 28 C 6.075339 10.006223 13.501669 7.425803 8.882460 29 C 6.290459 9.422538 12.243148 6.034323 7.976391 30 C 6.757240 10.315616 13.429406 7.226562 8.943587 31 C 8.191469 11.714968 14.694633 8.465908 10.206126 32 H 2.790791 2.390499 6.067111 3.303890 4.042858 33 H 3.262920 3.868520 7.410780 2.535784 2.078865 34 H 3.212716 2.281998 6.429266 3.349695 2.061065 35 H 4.399580 4.972856 6.906535 2.505849 5.189981 36 H 4.821541 3.959820 5.431124 3.115870 5.133497 37 H 3.896515 4.680632 7.063470 3.834785 5.915771 38 H 5.154912 4.538478 6.325009 0.973333 2.546558 39 H 6.416582 4.489242 4.495004 2.347139 3.910207 40 H 6.952088 2.580424 2.607899 5.832232 4.986595 41 H 8.324376 5.190476 2.589806 4.773568 5.425131 42 H 5.673748 2.966359 5.831805 4.871980 2.128776 43 H 2.451882 6.816866 11.088068 6.077838 6.625628 44 H 7.960622 5.998305 6.597155 4.684242 3.127172 45 H 4.426073 8.704123 12.638754 6.985493 8.062933 46 H 4.903119 7.433678 10.095936 3.925773 6.129092 47 H 6.776980 10.868102 14.498514 8.465357 9.793220 48 H 7.116496 9.900757 12.361971 6.203121 8.295554 6 7 8 9 10 6 N 0.000000 7 N 5.225025 0.000000 8 N 7.049781 2.254053 0.000000 9 N 7.631516 10.973851 13.066531 0.000000 10 C 3.212849 2.970595 4.412386 10.390054 0.000000 11 C 2.487644 4.469619 5.835030 10.061989 1.555690 12 C 3.590577 2.427269 3.601549 10.476192 1.547688 13 C 4.647644 3.296077 4.152187 11.812718 1.531806 14 C 2.989923 5.402704 6.896583 10.072830 2.546310 15 C 1.295856 4.945087 6.475629 8.886188 2.534058 16 C 5.514598 4.083883 4.243805 12.927142 2.561823 17 C 5.450074 3.622422 4.527870 12.173619 2.550992 18 C 1.380531 6.096104 7.850848 6.880707 4.404267 19 C 6.839896 4.974669 4.703915 14.216544 3.854754 20 C 6.787155 4.591497 4.962872 13.523500 3.842117 21 C 6.101492 2.198839 1.322345 12.534549 3.526312 22 C 2.315442 6.488698 7.943837 7.780915 4.758657 23 C 7.361040 5.161152 5.024705 14.460253 4.321019 24 C 2.460078 6.872873 8.790023 5.405763 5.525911 25 C 6.532362 1.322067 1.355386 12.126056 4.073311 26 C 3.740060 8.065325 9.895014 4.848653 6.813266 27 C 2.839682 6.703346 8.801629 4.850144 5.588688 28 C 4.877763 8.958361 10.876936 3.525476 7.918924 29 C 4.224270 7.750168 9.889384 3.525979 6.889364 30 C 5.070162 8.816656 10.873662 2.613751 7.950960 31 C 6.474549 9.976798 12.059686 1.175323 9.281468 32 H 3.328262 4.935031 5.914932 10.957386 2.141146 33 H 3.033954 2.719964 4.204910 9.505299 2.159172 34 H 3.995543 3.302245 3.914647 11.083999 2.200436 35 H 2.746578 5.335565 7.093258 9.278365 2.808974 36 H 4.029734 5.490818 6.787688 11.033077 2.767729 37 H 3.213622 6.409144 7.849569 10.095958 3.494156 38 H 3.795597 2.055488 4.153752 9.751809 1.936741 39 H 5.211748 3.579373 4.909628 11.457999 2.723664 40 H 7.583035 5.778034 5.185415 15.067768 4.715458 41 H 7.523446 5.206468 5.607841 13.921655 4.717707 42 H 6.400985 3.226223 2.154573 13.091823 3.915967 43 H 3.358218 7.318313 8.670379 7.744288 5.768966 44 H 7.265735 2.101877 2.150593 12.373780 4.911745 45 H 4.093542 8.452473 10.123559 5.652249 7.097764 46 H 2.465346 5.944381 8.103971 5.669242 4.806226 47 H 5.843141 9.912521 11.768586 3.501631 8.899784 48 H 4.859249 7.903237 10.105545 3.501966 7.224617 11 12 13 14 15 11 C 0.000000 12 C 2.543508 0.000000 13 C 2.521062 2.530075 0.000000 14 C 1.530743 3.901780 3.060892 0.000000 15 C 1.507405 2.888339 3.861027 2.489323 0.000000 16 C 3.167886 3.064844 1.393501 3.844062 4.493592 17 C 3.547595 3.660997 1.395459 3.582594 4.887940 18 C 3.670711 4.422753 5.879654 4.268454 2.216351 19 C 4.441590 4.372727 2.449507 4.857429 5.828780 20 C 4.722088 4.816457 2.436656 4.642984 6.143969 21 C 4.798402 2.528276 3.431178 6.003418 5.393086 22 C 3.914228 4.502453 6.160553 4.777503 2.434873 23 C 5.056788 5.074682 2.789213 5.164050 6.512234 24 C 4.939039 5.570639 7.018669 5.308916 3.584906 25 C 5.598847 3.473327 4.012434 6.516084 6.179162 26 C 6.159597 6.712754 8.315369 6.569474 4.720890 27 C 5.221508 5.826309 7.023754 5.354616 4.125386 28 C 7.353858 7.852852 9.420336 7.641738 5.971535 29 C 6.584870 7.107602 8.297684 6.621477 5.511212 30 C 7.535527 8.024214 9.411938 7.663408 6.300662 31 C 8.919662 9.362760 10.720793 8.975202 7.721186 32 H 1.095118 2.808059 2.642519 2.159874 2.117405 33 H 2.858940 1.092782 3.454906 4.187621 2.640881 34 H 2.721718 1.089932 2.897265 4.203958 3.031596 35 H 2.159675 4.169777 3.512398 1.090451 2.734889 36 H 2.170118 4.239411 2.691650 1.092360 3.443190 37 H 2.162456 4.697597 4.010413 1.092029 2.723174 38 H 3.226683 2.447668 2.689377 3.764477 3.747347 39 H 3.732766 3.916586 2.133013 3.573957 4.906646 40 H 5.160185 5.044524 3.426021 5.650057 6.479503 41 H 5.602978 5.736007 3.423531 5.338767 6.998294 42 H 4.941889 2.861246 3.750298 6.230041 5.527705 43 H 4.949123 5.359851 7.157034 5.826537 3.494471 44 H 6.458595 4.456393 4.800319 7.243493 7.036978 45 H 6.336081 6.880395 8.581834 6.867535 4.840859 46 H 4.574608 5.220370 6.172679 4.607373 3.723532 47 H 8.292089 8.759535 10.408124 8.612757 6.867355 48 H 7.055643 7.547215 8.549398 6.958932 6.148560 16 17 18 19 20 16 C 0.000000 17 C 2.373096 0.000000 18 C 6.633485 6.766917 0.000000 19 C 1.383836 2.789404 7.990803 0.000000 20 C 2.755851 1.392027 8.106210 2.427807 0.000000 21 C 3.401458 4.186035 6.867728 4.128936 4.805898 22 C 6.650423 7.245637 1.368308 8.006021 8.519852 23 C 2.362509 2.386246 8.616673 1.386723 1.385421 24 C 7.909887 7.744848 1.475113 9.257095 9.115914 25 C 4.535446 4.157380 7.381576 5.132951 4.790415 26 C 9.124256 9.105071 2.508349 10.485925 10.472295 27 C 8.098168 7.514842 2.483872 9.393926 8.886770 28 C 10.319942 10.098869 3.779148 11.672928 11.477401 29 C 9.421459 8.685962 3.763386 10.698855 10.045206 30 C 10.452669 9.911447 4.266979 11.769271 11.283995 31 C 11.806983 11.137296 5.705391 13.108085 12.498428 32 H 2.766053 3.844665 4.315306 3.985325 4.809312 33 H 4.122950 4.470805 3.656701 5.449139 5.722480 34 H 2.941774 4.210032 4.677904 4.229855 5.209902 35 H 4.555241 3.776674 4.066702 5.572222 4.936832 36 H 3.385942 2.955817 5.333800 4.161122 3.801816 37 H 4.576814 4.587894 4.290436 5.534191 5.539072 38 H 3.965296 2.857066 4.912934 5.016191 4.171165 39 H 3.354542 1.083655 6.545791 3.873017 2.148836 40 H 2.153663 3.872014 8.655695 1.082656 3.413028 41 H 3.838873 2.167470 8.869257 3.400127 1.083191 42 H 3.332656 4.692311 7.093248 3.994647 5.203241 43 H 7.565777 8.280508 2.213362 8.912863 9.543151 44 H 5.410318 4.677808 8.122184 5.880468 5.194485 45 H 9.247625 9.496968 2.735798 10.612889 10.839267 46 H 7.329308 6.549744 2.671926 8.579897 7.910384 47 H 11.256044 11.132294 4.655788 12.618101 12.509649 48 H 9.761036 8.770004 4.633501 10.982536 10.094115 21 22 23 24 25 21 C 0.000000 22 C 6.833570 0.000000 23 C 4.757188 8.824785 0.000000 24 C 7.932753 2.537286 9.767653 0.000000 25 C 2.090775 7.697094 5.221658 8.160111 0.000000 26 C 9.011671 3.023560 11.071229 1.401144 9.319460 27 C 8.103990 3.767212 9.712694 1.400677 7.984582 28 C 10.088750 4.405645 12.173444 2.421838 10.194107 29 C 9.284528 4.948769 10.947218 2.421707 8.985511 30 C 10.211383 5.204487 12.116902 2.792012 10.041702 31 C 11.474401 6.618777 13.394086 4.230440 11.161196 32 H 4.771164 4.231451 4.837379 5.696900 5.926152 33 H 3.246582 3.812935 6.102367 4.689824 3.887748 34 H 2.643426 4.440411 5.188467 5.969588 4.134350 35 H 6.320474 4.866919 5.698867 4.856481 6.510102 36 H 5.985140 5.799262 4.304975 6.371375 6.461262 37 H 6.875984 4.680848 5.931306 5.328913 7.536171 38 H 3.770976 5.616209 5.062167 5.617534 3.252451 39 H 4.681183 7.214968 3.372755 7.352434 4.242159 40 H 4.580734 8.522848 2.162813 9.985922 5.830935 41 H 5.642951 9.387564 2.141175 9.780458 5.305408 42 H 1.081180 6.858346 4.880182 8.272565 3.151690 43 H 7.552548 1.079864 9.795196 2.942284 8.481938 44 H 3.134988 8.546340 5.756339 8.772004 1.080450 45 H 9.152328 2.727504 11.316710 2.161728 9.681685 46 H 7.463189 4.030501 8.801415 2.146141 7.229298 47 H 10.960715 5.069866 13.168327 3.406348 11.127649 48 H 9.617603 5.891146 11.098953 3.406481 9.094765 26 27 28 29 30 26 C 0.000000 27 C 2.416188 0.000000 28 C 1.385808 2.791091 0.000000 29 C 2.790250 1.386878 2.427748 0.000000 30 C 2.407525 2.408020 1.399991 1.398938 0.000000 31 C 3.722101 3.723227 2.455830 2.455825 1.438428 32 H 6.806892 6.149359 8.076269 7.528401 8.390649 33 H 5.785815 4.973922 6.886137 6.217643 7.071024 34 H 6.997614 6.440361 8.230658 7.761445 8.566431 35 H 6.180154 4.648739 7.118631 5.832101 6.968707 36 H 7.650730 6.338372 8.706089 7.573216 8.671459 37 H 6.464936 5.524007 7.556144 6.764647 7.685868 38 H 6.953165 5.265024 7.815776 6.354230 7.554466 39 H 8.742538 6.943366 9.628334 8.022495 9.307906 40 H 11.156635 10.229450 12.392067 11.561267 12.576662 41 H 11.161452 9.420725 12.092759 10.500054 11.791611 42 H 9.282388 8.604474 10.439210 9.839927 10.691684 43 H 2.916768 4.305411 4.248278 5.303919 5.279011 44 H 9.937545 8.452977 10.711192 9.344893 10.439276 45 H 1.084569 3.403674 2.134138 3.874695 3.386229 46 H 3.393887 1.083583 3.874589 2.149176 3.394927 47 H 2.149509 3.875173 1.084117 3.408311 2.156271 48 H 3.874434 2.150728 3.408203 1.084214 2.154815 31 32 33 34 35 31 C 0.000000 32 H 9.800104 0.000000 33 H 8.397317 3.330475 0.000000 34 H 9.945771 2.563728 1.782817 0.000000 35 H 8.217211 3.061726 4.264485 4.697772 0.000000 36 H 9.955498 2.504358 4.745752 4.523154 1.777706 37 H 8.998118 2.488850 4.908198 4.832374 1.774783 38 H 8.735338 4.038605 2.563197 3.505200 3.447898 39 H 10.465011 4.298035 4.512681 4.669898 3.444278 40 H 13.942001 4.520839 6.127646 4.696384 6.458881 41 H 12.941844 5.783321 6.577272 6.217477 5.487990 42 H 12.001494 4.679148 3.638091 2.535558 6.705987 43 H 6.621696 5.167885 4.627628 5.202021 5.929567 44 H 11.470556 6.866489 4.777075 5.186102 7.124521 45 H 4.587814 6.829002 5.987118 6.999176 6.639334 46 H 4.602096 5.586703 4.474640 5.942730 3.802313 47 H 2.673675 8.952918 7.779114 9.069595 8.135382 48 H 2.673173 8.063703 6.706356 8.303509 6.057474 36 37 38 39 40 36 H 0.000000 37 H 1.774221 0.000000 38 H 3.961052 4.799590 0.000000 39 H 3.088453 4.628531 2.395413 0.000000 40 H 4.981947 6.204235 5.991533 4.955607 0.000000 41 H 4.457668 6.227917 4.731081 2.502831 4.297044 42 H 6.205850 6.992054 4.581700 5.345036 4.209249 43 H 6.844021 5.658550 6.593853 8.269712 9.363556 44 H 7.148035 8.297449 3.770152 4.604481 6.607005 45 H 7.954817 6.670176 7.471698 9.246617 11.195769 46 H 5.516749 4.927492 4.348139 5.921712 9.466934 47 H 9.688755 8.464861 8.848676 10.687875 13.300188 48 H 7.824991 7.184050 6.449535 8.001314 11.901489 41 42 43 44 45 41 H 0.000000 42 H 6.126425 0.000000 43 H 10.429730 7.509080 0.000000 44 H 5.510173 4.167958 9.334295 0.000000 45 H 11.600176 9.301491 2.266104 10.378894 0.000000 46 H 8.398518 8.030020 4.774461 7.666757 4.294663 47 H 13.146069 11.264750 4.704508 11.654828 2.461923 48 H 10.444207 10.263009 6.324124 9.340204 4.958846 46 47 48 46 H 0.000000 47 H 4.958688 0.000000 48 H 2.485769 4.300616 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2892300 0.0617166 0.0598260 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3107.3031551703 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : TetraHydroFuran, Eps= 7.425700 Eps(inf)= 1.974025 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-44069.chk" B after Tr= 0.000427 0.000147 -0.000218 Rot= 1.000000 -0.000006 -0.000012 -0.000010 Ang= -0.00 deg. ExpMin= 1.17D-01 ExpMax= 2.19D+04 ExpMxC= 3.30D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 1009 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 1009 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= 41381388. Iteration 1 A*A^-1 deviation from unit magnitude is 4.88D-15 for 1873. Iteration 1 A*A^-1 deviation from orthogonality is 2.44D-15 for 3683 241. Iteration 1 A^-1*A deviation from unit magnitude is 4.88D-15 for 1873. Iteration 1 A^-1*A deviation from orthogonality is 2.29D-15 for 3369 2952. Error on total polarization charges = 0.00946 SCF Done: E(RM062X) = -1794.87932440 A.U. after 10 cycles NFock= 10 Conv=0.84D-08 -V/T= 2.0070 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000038087 0.000004005 0.000002985 2 9 0.000002406 -0.000004483 -0.000000416 3 9 0.000002674 0.000002066 0.000001225 4 8 0.000004714 -0.000001896 0.000005164 5 7 0.000031309 0.000025493 0.000036031 6 7 0.000002505 0.000010058 -0.000011638 7 7 -0.000005480 -0.000005140 -0.000003021 8 7 -0.000000596 -0.000005729 0.000004646 9 7 -0.035993648 -0.010294048 0.016855816 10 6 0.000004477 0.000003603 -0.000006498 11 6 0.000000384 0.000002038 -0.000004085 12 6 -0.000006957 -0.000013188 -0.000012805 13 6 -0.000006069 0.000016323 0.000012506 14 6 0.000013013 -0.000000295 -0.000003210 15 6 0.000017967 -0.000010854 -0.000011661 16 6 -0.000002812 0.000006638 0.000000905 17 6 0.000002275 -0.000011438 -0.000003186 18 6 0.000016674 -0.000010802 -0.000044596 19 6 0.000001142 -0.000002000 0.000000134 20 6 0.000000176 0.000004579 0.000000725 21 6 -0.000018931 -0.000017394 -0.000012344 22 6 -0.000014213 0.000008182 0.000028952 23 6 -0.000002306 -0.000001475 -0.000000439 24 6 -0.000100883 -0.000023833 0.000045124 25 6 -0.000000191 -0.000001399 0.000003418 26 6 0.000168597 0.000018087 -0.000007708 27 6 0.000101979 0.000056183 -0.000115119 28 6 -0.000012684 -0.000134791 0.000419091 29 6 -0.000373986 0.000030302 -0.000245777 30 6 0.000900060 0.000256031 -0.000415717 31 6 0.035219914 0.010079232 -0.016495111 32 1 -0.000013816 -0.000000834 -0.000013975 33 1 -0.000000323 0.000003440 -0.000000013 34 1 0.000004257 -0.000004687 0.000001981 35 1 -0.000004667 0.000004560 -0.000004827 36 1 -0.000000009 -0.000001656 0.000002500 37 1 0.000004235 0.000002068 -0.000005055 38 1 -0.000008091 0.000000892 -0.000003685 39 1 -0.000000683 0.000002173 0.000000372 40 1 0.000000054 0.000000182 0.000000186 41 1 -0.000000072 0.000001698 0.000000561 42 1 0.000006933 0.000004948 0.000009906 43 1 0.000002457 -0.000006789 0.000002862 44 1 -0.000000283 0.000001026 0.000005825 45 1 0.000019428 0.000003802 -0.000012619 46 1 0.000013043 0.000006370 -0.000010787 47 1 -0.000009272 -0.000002766 -0.000007473 48 1 -0.000002786 0.000001516 0.000010850 ------------------------------------------------------------------- Cartesian Forces: Max 0.035993648 RMS 0.004788061 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.041057005 RMS 0.002547083 Search for a local minimum. Step number 135 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 63 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 -1 0 0 0 -1 0 0 -1 0 -1 -1 0 0 ITU= -1 0 -1 0 0 -1 -1 0 -1 0 0 -1 -1 0 0 -1 0 -1 -1 0 Use linear search instead of GDIIS. Skip linear search -- no minimum in search direction. Steepest descent instead of Quadratic search. Steepest descent step scaled to max of 0.05000. Iteration 1 RMS(Cart)= 0.00313941 RMS(Int)= 0.00000015 Iteration 2 RMS(Cart)= 0.00000041 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29788 0.00002 0.00000 0.00002 0.00002 3.29790 R2 3.24215 -0.00004 0.00000 -0.00005 -0.00005 3.24210 R3 2.55464 0.00000 0.00000 0.00000 0.00000 2.55464 R4 2.53214 -0.00000 0.00000 -0.00000 -0.00000 2.53213 R5 2.65868 -0.00000 0.00000 -0.00000 -0.00000 2.65868 R6 1.83933 0.00000 0.00000 0.00000 0.00000 1.83934 R7 2.54913 0.00000 0.00000 0.00000 0.00000 2.54913 R8 2.74124 -0.00000 0.00000 -0.00001 -0.00001 2.74123 R9 2.53555 0.00000 0.00000 0.00000 0.00000 2.53555 R10 2.44881 -0.00002 0.00000 -0.00003 -0.00003 2.44878 R11 2.60883 -0.00002 0.00000 -0.00002 -0.00002 2.60880 R12 2.49834 -0.00000 0.00000 -0.00000 -0.00000 2.49834 R13 2.49887 -0.00000 0.00000 -0.00000 -0.00000 2.49887 R14 2.56131 0.00000 0.00000 0.00000 0.00000 2.56131 R15 2.22104 -0.04106 0.00000 -0.05000 -0.05000 2.17104 R16 2.93983 0.00000 0.00000 0.00000 0.00000 2.93983 R17 2.92471 0.00000 0.00000 0.00000 0.00000 2.92471 R18 2.89469 -0.00000 0.00000 -0.00000 -0.00000 2.89469 R19 2.89269 0.00000 0.00000 0.00000 0.00000 2.89269 R20 2.84858 -0.00000 0.00000 -0.00001 -0.00001 2.84858 R21 2.06947 -0.00000 0.00000 -0.00000 -0.00000 2.06947 R22 2.06506 0.00000 0.00000 0.00000 0.00000 2.06506 R23 2.05967 0.00000 0.00000 0.00000 0.00000 2.05967 R24 2.63334 -0.00000 0.00000 -0.00000 -0.00000 2.63333 R25 2.63704 0.00000 0.00000 0.00000 0.00000 2.63704 R26 2.06065 0.00000 0.00000 0.00000 0.00000 2.06065 R27 2.06426 -0.00000 0.00000 -0.00000 -0.00000 2.06426 R28 2.06364 -0.00000 0.00000 -0.00000 -0.00000 2.06364 R29 2.61507 -0.00000 0.00000 -0.00000 -0.00000 2.61507 R30 2.63055 -0.00000 0.00000 -0.00000 -0.00000 2.63055 R31 2.04781 -0.00000 0.00000 -0.00000 -0.00000 2.04781 R32 2.58573 0.00001 0.00000 0.00002 0.00002 2.58574 R33 2.78756 -0.00008 0.00000 -0.00010 -0.00010 2.78746 R34 2.62053 0.00000 0.00000 0.00000 0.00000 2.62053 R35 2.04592 -0.00000 0.00000 -0.00000 -0.00000 2.04592 R36 2.61807 0.00000 0.00000 0.00000 0.00000 2.61807 R37 2.04693 -0.00000 0.00000 -0.00000 -0.00000 2.04693 R38 2.04313 0.00000 0.00000 0.00000 0.00000 2.04313 R39 2.04065 0.00000 0.00000 0.00001 0.00001 2.04065 R40 2.64778 0.00013 0.00000 0.00015 0.00015 2.64793 R41 2.64690 0.00012 0.00000 0.00015 0.00015 2.64704 R42 2.04175 -0.00000 0.00000 -0.00000 -0.00000 2.04175 R43 2.61880 -0.00016 0.00000 -0.00019 -0.00019 2.61861 R44 2.04954 -0.00001 0.00000 -0.00002 -0.00002 2.04952 R45 2.62082 -0.00015 0.00000 -0.00019 -0.00019 2.62063 R46 2.04768 -0.00001 0.00000 -0.00001 -0.00001 2.04767 R47 2.64560 0.00030 0.00000 0.00037 0.00037 2.64597 R48 2.04868 -0.00001 0.00000 -0.00001 -0.00001 2.04867 R49 2.64361 0.00031 0.00000 0.00038 0.00038 2.64399 R50 2.04887 -0.00001 0.00000 -0.00001 -0.00001 2.04885 R51 2.71824 -0.00088 0.00000 -0.00107 -0.00107 2.71716 A1 1.56069 0.00000 0.00000 0.00001 0.00001 1.56070 A2 1.87646 -0.00000 0.00000 -0.00000 -0.00000 1.87646 A3 2.09764 -0.00000 0.00000 -0.00000 -0.00000 2.09763 A4 1.91307 0.00000 0.00000 0.00000 0.00000 1.91308 A5 2.26406 0.00000 0.00000 0.00000 0.00000 2.26406 A6 1.95079 -0.00002 0.00000 -0.00003 -0.00003 1.95076 A7 1.79293 -0.00000 0.00000 -0.00000 -0.00000 1.79293 A8 1.79177 0.00000 0.00000 0.00000 0.00000 1.79177 A9 1.87137 -0.00000 0.00000 -0.00000 -0.00000 1.87137 A10 1.90147 -0.00000 0.00000 -0.00000 -0.00000 1.90147 A11 1.92969 0.00000 0.00000 0.00000 0.00000 1.92969 A12 1.92140 0.00000 0.00000 0.00000 0.00000 1.92140 A13 1.91074 -0.00000 0.00000 -0.00000 -0.00000 1.91074 A14 1.92836 0.00000 0.00000 0.00000 0.00000 1.92836 A15 1.94036 0.00000 0.00000 0.00000 0.00000 1.94036 A16 1.94835 -0.00000 0.00000 -0.00000 -0.00000 1.94835 A17 1.85796 0.00000 0.00000 0.00000 0.00000 1.85796 A18 1.92053 -0.00000 0.00000 -0.00000 -0.00000 1.92053 A19 1.91223 -0.00000 0.00000 -0.00000 -0.00000 1.91223 A20 1.88228 0.00000 0.00000 0.00000 0.00000 1.88229 A21 1.92776 -0.00000 0.00000 -0.00000 -0.00000 1.92776 A22 1.89944 -0.00000 0.00000 -0.00000 -0.00000 1.89944 A23 1.87786 0.00000 0.00000 0.00000 0.00000 1.87786 A24 1.89343 0.00000 0.00000 0.00000 0.00000 1.89343 A25 1.95311 0.00000 0.00000 0.00000 0.00000 1.95311 A26 1.91165 -0.00000 0.00000 -0.00000 -0.00000 1.91165 A27 2.13272 -0.00000 0.00000 -0.00000 -0.00000 2.13272 A28 2.11512 0.00000 0.00000 0.00000 0.00000 2.11512 A29 2.03535 0.00000 0.00000 0.00000 0.00000 2.03535 A30 1.91672 0.00000 0.00000 0.00000 0.00000 1.91672 A31 1.92917 -0.00000 0.00000 -0.00000 -0.00000 1.92916 A32 1.91893 0.00000 0.00000 0.00000 0.00000 1.91893 A33 1.90343 0.00000 0.00000 0.00000 0.00000 1.90343 A34 1.89924 0.00000 0.00000 0.00000 0.00000 1.89924 A35 1.89592 0.00000 0.00000 0.00000 0.00000 1.89592 A36 1.98863 0.00001 0.00000 0.00001 0.00001 1.98864 A37 2.11413 0.00000 0.00000 0.00000 0.00000 2.11413 A38 2.18042 -0.00001 0.00000 -0.00001 -0.00001 2.18042 A39 2.07462 -0.00000 0.00000 -0.00000 -0.00000 2.07461 A40 2.04852 0.00000 0.00000 0.00000 0.00000 2.04853 A41 2.16001 -0.00000 0.00000 -0.00000 -0.00000 2.16001 A42 2.12733 -0.00000 0.00000 -0.00000 -0.00000 2.12733 A43 2.06259 0.00000 0.00000 0.00000 0.00000 2.06259 A44 2.09324 0.00000 0.00000 0.00000 0.00000 2.09324 A45 2.00319 0.00003 0.00000 0.00004 0.00004 2.00322 A46 2.07570 -0.00002 0.00000 -0.00002 -0.00002 2.07568 A47 2.20427 -0.00001 0.00000 -0.00001 -0.00001 2.20426 A48 2.04234 -0.00000 0.00000 -0.00000 -0.00000 2.04234 A49 2.11490 0.00000 0.00000 0.00000 0.00000 2.11490 A50 2.12594 0.00000 0.00000 0.00000 0.00000 2.12594 A51 2.06721 -0.00000 0.00000 -0.00000 -0.00000 2.06721 A52 2.12494 -0.00000 0.00000 -0.00000 -0.00000 2.12494 A53 2.09104 0.00000 0.00000 0.00000 0.00000 2.09104 A54 1.92545 -0.00000 0.00000 -0.00000 -0.00000 1.92545 A55 2.13948 0.00000 0.00000 0.00000 0.00000 2.13948 A56 2.21824 0.00000 0.00000 0.00000 0.00000 2.21824 A57 1.92145 -0.00002 0.00000 -0.00002 -0.00002 1.92142 A58 2.10986 0.00001 0.00000 0.00001 0.00001 2.10987 A59 2.25184 0.00001 0.00000 0.00002 0.00002 2.25186 A60 2.06681 -0.00000 0.00000 -0.00000 -0.00000 2.06681 A61 2.08225 -0.00000 0.00000 -0.00000 -0.00000 2.08225 A62 2.13413 0.00000 0.00000 0.00000 0.00000 2.13413 A63 2.11853 -0.00004 0.00000 -0.00004 -0.00004 2.11849 A64 2.08481 -0.00006 0.00000 -0.00007 -0.00007 2.08474 A65 2.07984 0.00009 0.00000 0.00011 0.00011 2.07995 A66 2.00136 0.00000 0.00000 0.00000 0.00000 2.00136 A67 2.12467 -0.00000 0.00000 -0.00000 -0.00000 2.12467 A68 2.15715 0.00000 0.00000 0.00000 0.00000 2.15715 A69 2.10630 0.00001 0.00000 0.00001 0.00001 2.10632 A70 2.09970 0.00001 0.00000 0.00002 0.00002 2.09972 A71 2.07711 -0.00002 0.00000 -0.00003 -0.00003 2.07708 A72 2.10536 0.00001 0.00000 0.00001 0.00001 2.10537 A73 2.07628 0.00001 0.00000 0.00001 0.00001 2.07629 A74 2.10155 -0.00002 0.00000 -0.00003 -0.00003 2.10152 A75 2.08715 -0.00009 0.00000 -0.00011 -0.00011 2.08704 A76 2.10296 0.00004 0.00000 0.00005 0.00005 2.10302 A77 2.09305 0.00005 0.00000 0.00006 0.00006 2.09311 A78 2.08784 -0.00009 0.00000 -0.00011 -0.00011 2.08773 A79 2.10325 0.00005 0.00000 0.00005 0.00005 2.10331 A80 2.09209 0.00005 0.00000 0.00006 0.00006 2.09215 A81 2.09984 0.00007 0.00000 0.00009 0.00009 2.09993 A82 2.09103 -0.00004 0.00000 -0.00005 -0.00005 2.09099 A83 2.09230 -0.00003 0.00000 -0.00004 -0.00004 2.09226 A84 3.14139 -0.00000 0.00000 -0.00000 -0.00000 3.14138 A85 3.14157 -0.00000 0.00000 -0.00000 -0.00000 3.14156 D1 0.00637 -0.00000 0.00000 -0.00000 -0.00000 0.00637 D2 -3.13720 0.00000 0.00000 0.00000 0.00000 -3.13720 D3 -0.00627 0.00000 0.00000 0.00000 0.00000 -0.00627 D4 3.12706 -0.00000 0.00000 -0.00000 -0.00000 3.12706 D5 -2.89412 -0.00001 0.00000 -0.00001 -0.00001 -2.89413 D6 -0.81514 -0.00000 0.00000 -0.00001 -0.00001 -0.81515 D7 1.30719 -0.00000 0.00000 -0.00000 -0.00000 1.30719 D8 3.02982 -0.00001 0.00000 -0.00001 -0.00001 3.02981 D9 0.01418 0.00000 0.00000 0.00000 0.00000 0.01418 D10 -1.02165 0.00001 0.00000 0.00001 0.00001 -1.02164 D11 1.05518 0.00001 0.00000 0.00001 0.00001 1.05519 D12 3.12509 0.00001 0.00000 0.00001 0.00001 3.12510 D13 1.96549 -0.00000 0.00000 -0.00000 -0.00000 1.96549 D14 -2.24087 -0.00000 0.00000 -0.00001 -0.00001 -2.24087 D15 -0.17095 -0.00000 0.00000 -0.00001 -0.00001 -0.17096 D16 -0.02001 -0.00000 0.00000 -0.00000 -0.00000 -0.02001 D17 3.12791 0.00000 0.00000 0.00000 0.00000 3.12792 D18 -3.01997 0.00001 0.00000 0.00001 0.00001 -3.01995 D19 0.12796 0.00001 0.00000 0.00002 0.00002 0.12798 D20 -0.00451 0.00000 0.00000 0.00000 0.00000 -0.00451 D21 3.13915 -0.00000 0.00000 -0.00000 -0.00000 3.13915 D22 -0.00054 -0.00000 0.00000 -0.00000 -0.00000 -0.00054 D23 -3.13542 0.00001 0.00000 0.00001 0.00001 -3.13541 D24 -0.00417 -0.00000 0.00000 -0.00000 -0.00000 -0.00417 D25 3.13212 -0.00000 0.00000 -0.00000 -0.00000 3.13212 D26 0.01611 0.00000 0.00000 0.00000 0.00000 0.01611 D27 -3.13217 -0.00000 0.00000 -0.00000 -0.00000 -3.13218 D28 -0.00732 -0.00000 0.00000 -0.00000 -0.00000 -0.00732 D29 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0.00000 0.02069 D103 0.00788 0.00000 0.00000 0.00000 0.00000 0.00788 D104 -3.12085 0.00000 0.00000 0.00000 0.00000 -3.12085 D105 3.13541 -0.00001 0.00000 -0.00001 -0.00001 3.13540 D106 -0.00359 -0.00000 0.00000 -0.00000 -0.00000 -0.00359 D107 -0.00625 -0.00000 0.00000 -0.00000 -0.00000 -0.00625 D108 3.13795 0.00000 0.00000 0.00000 0.00000 3.13795 D109 -0.00426 0.00000 0.00000 0.00000 0.00000 -0.00426 D110 -3.13948 0.00000 0.00000 0.00000 0.00000 -3.13948 D111 3.12464 0.00000 0.00000 0.00000 0.00000 3.12464 D112 -0.01058 0.00000 0.00000 0.00000 0.00000 -0.01058 D113 0.00102 0.00000 0.00000 0.00000 0.00000 0.00103 D114 -3.13902 0.00000 0.00000 0.00000 0.00000 -3.13902 D115 3.13998 -0.00000 0.00000 -0.00000 -0.00000 3.13998 D116 -0.00007 0.00000 0.00000 0.00000 0.00000 -0.00007 D117 -0.00107 -0.00000 0.00000 -0.00000 -0.00000 -0.00107 D118 -3.13959 -0.00000 0.00000 -0.00000 -0.00000 -3.13959 D119 3.13419 -0.00000 0.00000 -0.00000 -0.00000 3.13418 D120 -0.00433 -0.00000 0.00000 -0.00000 -0.00000 -0.00433 D121 0.00268 -0.00000 0.00000 -0.00000 -0.00000 0.00268 D122 3.14120 0.00000 0.00000 0.00000 0.00000 3.14120 D123 -3.14045 -0.00000 0.00000 -0.00000 -0.00000 -3.14045 D124 -0.00193 0.00000 0.00000 0.00000 0.00000 -0.00193 Item Value Threshold Converged? Maximum Force 0.041057 0.000002 NO RMS Force 0.002547 0.000001 NO Maximum Displacement 0.044439 0.000006 NO RMS Displacement 0.003139 0.000004 NO Predicted change in Energy=-1.968493D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.755391 -1.549970 2.613287 2 9 0 -3.555717 -0.924602 1.740449 3 9 0 -6.938299 -0.986610 -1.491897 4 8 0 -0.783537 0.307566 -1.221506 5 7 0 -2.202917 2.003440 0.787044 6 7 0 1.569020 -1.038079 0.239221 7 7 0 -1.992457 2.743845 -0.320723 8 7 0 -3.828119 3.466172 0.769848 9 7 0 8.686801 0.775415 -1.730428 10 6 0 -1.506409 -0.179628 -0.117196 11 6 0 -0.867212 -1.538697 0.288423 12 6 0 -1.387228 0.832535 1.047562 13 6 0 -2.976126 -0.397458 -0.489901 14 6 0 -0.780071 -2.488064 -0.909193 15 6 0 0.498199 -1.350465 0.898736 16 6 0 -3.934613 -0.764398 0.452701 17 6 0 -3.420009 -0.237166 -1.803135 18 6 0 2.668096 -0.932175 1.067864 19 6 0 -5.269939 -0.968500 0.152291 20 6 0 -4.751653 -0.432935 -2.158294 21 6 0 -3.306323 2.436866 1.415486 22 6 0 2.414027 -1.171969 2.390830 23 6 0 -5.651858 -0.795320 -1.169506 24 6 0 3.972827 -0.574132 0.480248 25 6 0 -2.990891 3.609758 -0.286328 26 6 0 5.156062 -0.655282 1.226438 27 6 0 4.033531 -0.143704 -0.851352 28 6 0 6.372902 -0.306499 0.662667 29 6 0 5.246110 0.206000 -1.426258 30 6 0 6.419331 0.126438 -0.668097 31 6 0 7.679669 0.487194 -1.258727 32 1 0 -1.519889 -1.972393 1.053409 33 1 0 -0.342620 1.142093 1.132075 34 1 0 -1.718066 0.404435 1.993727 35 1 0 -0.119050 -2.067062 -1.667410 36 1 0 -1.768871 -2.645780 -1.345829 37 1 0 -0.381236 -3.453565 -0.590970 38 1 0 -1.021752 1.244156 -1.337405 39 1 0 -2.694002 0.039740 -2.558479 40 1 0 -5.980459 -1.249039 0.919494 41 1 0 -5.093487 -0.309495 -3.178692 42 1 0 -3.676005 1.981356 2.323669 43 1 0 3.092843 -1.140656 3.230080 44 1 0 -3.111440 4.368601 -1.045930 45 1 0 5.132839 -1.004534 2.252965 46 1 0 3.116901 -0.085485 -1.426282 47 1 0 7.286743 -0.372315 1.242199 48 1 0 5.290565 0.541180 -2.456395 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.442812 0.000000 3 F 8.738580 4.679077 0.000000 4 O 4.530384 4.239858 6.295165 0.000000 5 N 4.971265 3.363403 6.046306 2.987457 0.000000 6 N 2.561291 5.341301 8.681814 3.078800 4.876316 7 N 5.881830 4.488843 6.304705 2.865022 1.348940 8 N 7.040491 4.505016 5.883535 4.817858 2.186587 9 N 9.337160 12.838080 15.725947 9.495536 11.244184 10 C 3.801199 2.864524 5.660959 1.406912 2.463444 11 C 2.835129 3.116657 6.350783 2.386541 3.818307 12 C 3.566320 2.875755 6.369658 2.405973 1.450599 13 C 4.988214 2.363952 4.129154 2.416557 2.827146 14 C 3.955443 4.143577 6.365350 2.813023 5.007526 15 C 1.745175 4.162220 7.819784 2.981165 4.307805 16 C 5.223159 1.351858 3.585104 3.725769 3.281994 17 C 6.217893 3.612197 3.610665 2.754271 3.634646 18 C 2.535437 6.260054 9.941739 4.323418 5.694161 19 C 6.534462 2.337248 2.342458 4.862454 4.317633 20 C 7.371789 4.107577 2.352034 4.143893 4.594234 21 C 5.816108 3.386335 5.776186 4.225174 1.341754 22 C 1.715648 6.010161 10.127978 5.046029 5.828510 23 C 7.478760 3.588643 1.339948 4.991954 4.853487 24 C 3.981709 7.641329 11.095592 5.127998 6.699091 25 C 7.004654 4.998726 6.177542 4.080617 2.086452 26 C 4.699970 8.731084 12.400512 6.496026 7.836865 27 C 4.972676 8.057538 11.022788 4.852299 6.796165 28 C 6.075160 10.006055 13.501584 7.425753 8.882340 29 C 6.290303 9.422232 12.242812 6.033977 7.976058 30 C 6.757073 10.315394 13.429215 7.226367 8.943362 31 C 8.190736 11.714185 14.693926 8.465195 10.205376 32 H 2.790798 2.390499 6.067085 3.303887 4.042861 33 H 3.262947 3.868506 7.410775 2.535781 2.078863 34 H 3.212715 2.281984 6.429262 3.349694 2.061064 35 H 4.399590 4.972866 6.906544 2.505840 5.189974 36 H 4.821544 3.959846 5.431130 3.115861 5.133496 37 H 3.896518 4.680651 7.063471 3.834779 5.915771 38 H 5.154934 4.538466 6.325007 0.973335 2.546556 39 H 6.416592 4.489241 4.495002 2.347148 3.910218 40 H 6.952062 2.580426 2.607898 5.832230 4.986581 41 H 8.324372 5.190476 2.589806 4.773574 5.425138 42 H 5.673747 2.966345 5.831803 4.871982 2.128777 43 H 2.451868 6.816820 11.088040 6.077853 6.625621 44 H 7.960637 5.998274 6.597122 4.684225 3.127170 45 H 4.425990 8.704027 12.638699 6.985490 8.062888 46 H 4.903016 7.433447 10.095711 3.925537 6.128857 47 H 6.776822 10.867944 14.498430 8.465312 9.793111 48 H 7.116346 9.900440 12.361615 6.202761 8.295202 6 7 8 9 10 6 N 0.000000 7 N 5.224998 0.000000 8 N 7.049749 2.254053 0.000000 9 N 7.604676 10.950276 13.042806 0.000000 10 C 3.212824 2.970582 4.412373 10.364177 0.000000 11 C 2.487622 4.469609 5.835020 10.035440 1.555690 12 C 3.590546 2.427264 3.601544 10.450194 1.547689 13 C 4.647619 3.296060 4.152168 11.787214 1.531805 14 C 2.989906 5.402689 6.896572 10.047209 2.546312 15 C 1.295841 4.945081 6.475619 8.859181 2.534055 16 C 5.514567 4.083861 4.243777 12.901054 2.561819 17 C 5.450054 3.622413 4.527859 12.149299 2.550993 18 C 1.380519 6.096068 7.850801 6.853548 4.404224 19 C 6.839865 4.974649 4.703885 14.190718 3.854750 20 C 6.787133 4.591487 4.962858 13.499453 3.842115 21 C 6.101461 2.198841 1.322343 12.509686 3.526308 22 C 2.315466 6.488699 7.943823 7.754016 4.758651 23 C 7.361014 5.161137 5.024682 14.435338 4.321016 24 C 2.460006 6.872782 8.789919 5.378655 5.525812 25 C 6.532333 1.322066 1.355387 12.103199 4.073295 26 C 3.740054 8.065302 9.894967 4.822455 6.813231 27 C 2.839555 6.703136 8.801422 4.823949 5.588489 28 C 4.877684 8.958286 10.876827 3.500225 7.918827 29 C 4.224043 7.749820 9.889046 3.500730 6.889039 30 C 5.069994 8.816442 10.873442 2.586724 7.950756 31 C 6.473820 9.976089 12.058964 1.148864 9.280721 32 H 3.328243 4.935024 5.914924 10.930541 2.141146 33 H 3.033926 2.719961 4.204908 9.479389 2.159173 34 H 3.995507 3.302243 3.914644 11.057497 2.200438 35 H 2.746566 5.335546 7.093243 9.253468 2.808974 36 H 4.029714 5.490800 6.787676 11.007887 2.767730 37 H 3.213609 6.409130 7.849559 10.070350 3.494158 38 H 3.795583 2.055475 4.153741 9.727806 1.936740 39 H 5.211735 3.579372 4.909625 11.434578 2.723667 40 H 7.583002 5.778012 5.185382 15.041577 4.715453 41 H 7.523428 5.206464 5.607833 13.898592 4.717706 42 H 6.400953 3.226226 2.154572 13.066330 3.915970 43 H 3.358243 7.318321 8.670371 7.718182 5.768965 44 H 7.265708 2.101876 2.150594 12.352248 4.911726 45 H 4.093544 8.452458 10.123518 5.627280 7.097729 46 H 2.465213 5.944149 8.103737 5.644240 4.805993 47 H 5.843078 9.912453 11.768485 3.480512 8.899697 48 H 4.859043 7.902862 10.105178 3.480850 7.224283 11 12 13 14 15 11 C 0.000000 12 C 2.543512 0.000000 13 C 2.521058 2.530074 0.000000 14 C 1.530744 3.901783 3.060898 0.000000 15 C 1.507402 2.888335 3.861019 2.489320 0.000000 16 C 3.167882 3.064837 1.393500 3.844076 4.493578 17 C 3.547587 3.661002 1.395460 3.582589 4.887933 18 C 3.670667 4.422699 5.879608 4.268419 2.216309 19 C 4.441583 4.372720 2.449505 4.857441 5.828764 20 C 4.722077 4.816460 2.436655 4.642981 6.143959 21 C 4.798400 2.528275 3.431170 6.003418 5.393079 22 C 3.914222 4.502438 6.160538 4.777502 2.434872 23 C 5.056778 5.074680 2.789211 5.164054 6.512220 24 C 4.938943 5.570525 7.018572 5.308834 3.584810 25 C 5.598834 3.473321 4.012410 6.516066 6.179153 26 C 6.159555 6.712692 8.315334 6.569451 4.720843 27 C 5.221339 5.826109 7.023555 5.354450 4.125246 28 C 7.353749 7.852717 9.420245 7.641662 5.971409 29 C 6.584588 7.107285 8.297354 6.621192 5.510974 30 C 7.535338 8.023990 9.411739 7.663233 6.300477 31 C 8.918918 9.361990 10.720059 8.974494 7.720437 32 H 1.095118 2.808070 2.642509 2.159874 2.117403 33 H 2.858948 1.092783 3.454906 4.187622 2.640885 34 H 2.721723 1.089932 2.897267 4.203966 3.031586 35 H 2.159676 4.169774 3.512405 1.090451 2.734888 36 H 2.170115 4.239416 2.691659 1.092359 3.443184 37 H 2.162457 4.697602 4.010418 1.092029 2.723170 38 H 3.226682 2.447668 2.689375 3.764471 3.747351 39 H 3.732757 3.916595 2.133014 3.573943 4.906644 40 H 5.160179 5.044515 3.426019 5.650073 6.479486 41 H 5.602967 5.736011 3.423530 5.338759 6.998285 42 H 4.941894 2.861247 3.750302 6.230052 5.527698 43 H 4.949123 5.359842 7.157024 5.826539 3.494476 44 H 6.458579 4.456387 4.800292 7.243469 7.036970 45 H 6.336037 6.880341 8.581793 6.867504 4.840816 46 H 4.574407 5.220139 6.172448 4.607186 3.723370 47 H 8.291991 8.759413 10.408039 8.612687 6.867247 48 H 7.055362 7.546888 8.549053 6.958647 6.148333 16 17 18 19 20 16 C 0.000000 17 C 2.373096 0.000000 18 C 6.633426 6.766882 0.000000 19 C 1.383835 2.789405 7.990744 0.000000 20 C 2.755851 1.392027 8.106171 2.427808 0.000000 21 C 3.401440 4.186036 6.867675 4.128919 4.805896 22 C 6.650390 7.245631 1.368316 8.005984 8.519839 23 C 2.362508 2.386246 8.616623 1.386723 1.385422 24 C 7.909777 7.744766 1.475063 9.256986 9.115831 25 C 4.535417 4.157363 7.381539 5.132922 4.790397 26 C 9.124196 9.105060 2.508344 10.485866 10.472280 27 C 8.097971 7.514644 2.483846 9.393728 8.886574 28 C 10.319817 10.098816 3.779053 11.672809 11.477348 29 C 9.421137 8.685623 3.763276 10.698530 10.044868 30 C 10.452460 9.911262 4.266847 11.769067 11.283814 31 C 11.806228 11.136603 5.704691 13.107340 12.497745 32 H 2.766043 3.844647 4.315261 3.985309 4.809289 33 H 4.122944 4.470809 3.656654 5.449133 5.722482 34 H 2.941770 4.210038 4.677838 4.229850 5.209905 35 H 4.555253 3.776675 4.066678 5.572235 4.936836 36 H 3.385963 2.955809 5.333763 4.161142 3.801812 37 H 4.576828 4.587887 4.290403 5.534202 5.539066 38 H 3.965291 2.857071 4.912914 5.016187 4.171169 39 H 3.354543 1.083654 6.545768 3.873018 2.148835 40 H 2.153662 3.872015 8.655630 1.082655 3.413030 41 H 3.838873 2.167469 8.869225 3.400128 1.083191 42 H 3.332651 4.692322 7.093189 3.994641 5.203250 43 H 7.565748 8.280506 2.213380 8.912830 9.543142 44 H 5.410286 4.677784 8.122154 5.880434 5.194458 45 H 9.247557 9.496947 2.735811 10.612819 10.839239 46 H 7.329076 6.549521 2.671905 8.579667 7.910164 47 H 11.255926 11.132244 4.655721 12.617987 12.509596 48 H 9.760701 8.769645 4.633413 10.982195 10.093755 21 22 23 24 25 21 C 0.000000 22 C 6.833549 0.000000 23 C 4.757178 8.824758 0.000000 24 C 7.932642 2.537240 9.767557 0.000000 25 C 2.090775 7.697092 5.221633 8.160020 0.000000 26 C 9.011608 3.023496 11.071192 1.401225 9.319435 27 C 8.103787 3.767209 9.712496 1.400754 7.984374 28 C 10.088617 4.405482 12.173358 2.421831 10.194031 29 C 9.284201 4.948702 10.946883 2.421698 8.985165 30 C 10.211158 5.204359 12.116709 2.791931 10.041491 31 C 11.473651 6.618087 13.393372 4.229790 11.160503 32 H 4.771165 4.231438 4.837357 5.696804 5.926141 33 H 3.246582 3.812932 6.102364 4.689711 3.887746 34 H 2.643426 4.440376 5.188465 5.969462 4.134347 35 H 6.320469 4.866927 5.698877 4.856411 6.510080 36 H 5.985141 5.799256 4.304983 6.371293 6.461240 37 H 6.875986 4.680844 5.931309 5.328837 7.536155 38 H 3.770973 5.616225 5.062166 5.617460 3.252436 39 H 4.681191 7.214975 3.372755 7.352368 4.242150 40 H 4.580711 8.522803 2.162814 9.985807 5.830903 41 H 5.642954 9.387556 2.141176 9.780385 5.305396 42 H 1.081180 6.858313 4.880184 8.272445 3.151691 43 H 7.552533 1.079867 9.795173 2.942260 8.481944 44 H 3.134988 8.546346 5.756307 8.771925 1.080450 45 H 9.152271 2.727449 11.316659 2.161804 9.681667 46 H 7.462956 4.030487 8.801189 2.146216 7.229069 47 H 10.960592 5.069729 13.168244 3.406367 11.127581 48 H 9.617254 5.891089 11.098600 3.406498 9.094387 26 27 28 29 30 26 C 0.000000 27 C 2.416403 0.000000 28 C 1.385708 2.791310 0.000000 29 C 2.790468 1.386779 2.428152 0.000000 30 C 2.407530 2.408028 1.400187 1.399138 0.000000 31 C 3.721544 3.722675 2.455472 2.455473 1.437860 32 H 6.806838 6.149203 8.076140 7.528140 8.390464 33 H 5.785755 4.973726 6.886000 6.217334 7.070795 34 H 6.997526 6.440171 8.230487 7.761148 8.566202 35 H 6.180152 4.648568 7.118587 5.831801 6.968536 36 H 7.650708 6.338198 8.706018 7.572916 8.671283 37 H 6.464907 5.523870 7.556058 6.764402 7.685706 38 H 6.953168 5.264817 7.815736 6.353877 7.554269 39 H 8.742549 6.943172 9.628313 8.022154 9.307733 40 H 11.156562 10.229255 12.391928 11.560949 12.576453 41 H 11.161452 9.420534 12.092731 10.499716 11.791442 42 H 9.282305 8.604277 10.439049 9.839613 10.691454 43 H 2.916682 4.305449 4.248083 5.303915 5.278904 44 H 9.937538 8.452773 10.711144 9.344546 10.439076 45 H 1.084561 3.403864 2.134023 3.874907 3.386260 46 H 3.394079 1.083579 3.874803 2.149068 3.394967 47 H 2.149446 3.875385 1.084110 3.408709 2.156476 48 H 3.874645 2.150666 3.408601 1.084207 2.155025 31 32 33 34 35 31 C 0.000000 32 H 9.799358 0.000000 33 H 8.396544 3.330492 0.000000 34 H 9.944986 2.563744 1.782817 0.000000 35 H 8.216524 3.061727 4.264478 4.697773 0.000000 36 H 9.954799 2.504353 4.745753 4.523165 1.777706 37 H 8.997426 2.488851 4.908202 4.832384 1.774783 38 H 8.734639 4.038604 2.563195 3.505201 3.447890 39 H 10.464351 4.298018 4.512689 4.669907 3.444270 40 H 13.941244 4.520825 6.127637 4.696376 6.458898 41 H 12.941194 5.783297 6.577276 6.217482 5.487991 42 H 12.000726 4.679159 3.638092 2.535560 6.705992 43 H 6.621046 5.167880 4.627632 5.201992 5.929578 44 H 11.469902 6.866474 4.777073 5.186099 7.124493 45 H 4.587327 6.828944 5.987074 6.999093 6.639326 46 H 4.601618 5.586512 4.474419 5.942508 3.802127 47 H 2.673533 8.952802 7.778993 9.069439 8.135340 48 H 2.673040 8.063440 6.706041 8.303204 6.057174 36 37 38 39 40 36 H 0.000000 37 H 1.774220 0.000000 38 H 3.961043 4.799584 0.000000 39 H 3.088431 4.628516 2.395425 0.000000 40 H 4.981973 6.204251 5.991527 4.955608 0.000000 41 H 4.457656 6.227905 4.731088 2.502830 4.297045 42 H 6.205865 6.992066 4.581701 5.345051 4.209236 43 H 6.844019 5.658550 6.593872 8.269724 9.363513 44 H 7.148005 8.297426 3.770134 4.604465 6.606970 45 H 7.954785 6.670138 7.471704 9.246618 11.195684 46 H 5.516552 4.927339 4.347907 5.921499 9.466705 47 H 9.688688 8.464780 8.848640 10.687854 13.300054 48 H 7.824685 7.183810 6.449160 8.000949 11.901155 41 42 43 44 45 41 H 0.000000 42 H 6.126437 0.000000 43 H 10.429727 7.509051 0.000000 44 H 5.510151 4.167958 9.334308 0.000000 45 H 11.600161 9.301412 2.266024 10.378894 0.000000 46 H 8.398309 8.029791 4.774481 7.666537 4.294824 47 H 13.146039 11.264599 4.704339 11.654786 2.461838 48 H 10.443845 10.262675 6.324124 9.339821 4.959050 46 47 48 46 H 0.000000 47 H 4.958896 0.000000 48 H 2.485690 4.301023 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2893766 0.0617642 0.0598737 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3108.1816991873 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : TetraHydroFuran, Eps= 7.425700 Eps(inf)= 1.974025 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-44069.chk" B after Tr= -0.000429 -0.000141 0.000226 Rot= 1.000000 0.000005 0.000012 0.000010 Ang= 0.00 deg. ExpMin= 1.17D-01 ExpMax= 2.19D+04 ExpMxC= 3.30D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 1009 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 1009 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= 41336832. Iteration 1 A*A^-1 deviation from unit magnitude is 3.89D-15 for 2941. Iteration 1 A*A^-1 deviation from orthogonality is 2.17D-15 for 1622 869. Iteration 1 A^-1*A deviation from unit magnitude is 3.66D-15 for 2941. Iteration 1 A^-1*A deviation from orthogonality is 2.91D-15 for 1472 492. Error on total polarization charges = 0.00945 SCF Done: E(RM062X) = -1794.87981410 A.U. after 10 cycles NFock= 10 Conv=0.79D-08 -V/T= 2.0070 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000020321 -0.000009518 -0.000005526 2 9 0.000000130 -0.000004301 -0.000000881 3 9 -0.000002021 0.000001472 -0.000000032 4 8 0.000001379 0.000003856 0.000000276 5 7 0.000028468 0.000028078 0.000034591 6 7 -0.000002271 -0.000000810 0.000004570 7 7 -0.000007468 -0.000004641 -0.000000052 8 7 -0.000002802 -0.000001817 0.000002405 9 7 0.020418473 0.005846031 -0.009565131 10 6 0.000006002 -0.000003373 -0.000004404 11 6 0.000004101 0.000002627 -0.000001696 12 6 -0.000003492 -0.000016720 -0.000011454 13 6 -0.000005104 0.000019629 0.000010741 14 6 0.000008167 0.000003159 -0.000002606 15 6 -0.000014261 -0.000020595 0.000022624 16 6 -0.000000760 0.000006481 0.000001515 17 6 0.000001971 -0.000011546 -0.000001677 18 6 -0.000003054 -0.000020539 0.000021153 19 6 -0.000000080 -0.000002177 -0.000000431 20 6 -0.000001374 0.000003911 0.000001075 21 6 -0.000014631 -0.000019372 -0.000013683 22 6 0.000002508 0.000021718 -0.000014489 23 6 0.000001712 -0.000000819 0.000000165 24 6 0.000055890 0.000015991 -0.000029884 25 6 -0.000001626 -0.000000760 0.000004147 26 6 -0.000093562 -0.000022914 -0.000001560 27 6 -0.000059586 -0.000019331 0.000067398 28 6 0.000006929 0.000079824 -0.000238966 29 6 0.000211357 -0.000011401 0.000139129 30 6 -0.000510713 -0.000144901 0.000233996 31 6 -0.019980865 -0.005714721 0.009358699 32 1 -0.000015122 -0.000000948 -0.000014414 33 1 -0.000000913 0.000001014 0.000000080 34 1 0.000005851 -0.000004923 0.000001179 35 1 -0.000004162 0.000004201 -0.000004144 36 1 -0.000001460 -0.000003451 -0.000000270 37 1 0.000004706 0.000002208 -0.000004294 38 1 -0.000007229 -0.000002053 -0.000003331 39 1 -0.000000034 0.000002368 0.000000927 40 1 -0.000000112 0.000000104 0.000000111 41 1 -0.000000424 0.000001660 0.000000390 42 1 0.000007159 0.000004634 0.000009547 43 1 0.000000790 -0.000005106 -0.000005148 44 1 -0.000000419 0.000001169 0.000005856 45 1 -0.000010439 -0.000006129 0.000003853 46 1 -0.000007877 -0.000000702 0.000005129 47 1 0.000006145 -0.000002978 0.000000438 48 1 0.000000446 0.000006410 -0.000005920 ------------------------------------------------------------------- Cartesian Forces: Max 0.020418473 RMS 0.002716406 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.023292790 RMS 0.001445035 Search for a local minimum. Step number 136 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 63 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 -1 0 0 0 -1 0 0 -1 0 -1 -1 0 ITU= 0 -1 0 -1 0 0 -1 -1 0 -1 0 0 -1 -1 0 0 -1 0 -1 -1 Use linear search instead of GDIIS. Skip linear search -- no minimum in search direction. Steepest descent instead of Quadratic search. Steepest descent step scaled to max of 0.05000. Iteration 1 RMS(Cart)= 0.00313649 RMS(Int)= 0.00000013 Iteration 2 RMS(Cart)= 0.00000034 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29790 -0.00001 0.00000 -0.00003 -0.00003 3.29788 R2 3.24210 0.00002 0.00000 0.00005 0.00005 3.24215 R3 2.55464 -0.00000 0.00000 -0.00000 -0.00000 2.55464 R4 2.53213 0.00000 0.00000 0.00000 0.00000 2.53214 R5 2.65868 0.00000 0.00000 0.00000 0.00000 2.65868 R6 1.83934 -0.00000 0.00000 -0.00000 -0.00000 1.83933 R7 2.54913 -0.00000 0.00000 -0.00000 -0.00000 2.54913 R8 2.74123 0.00000 0.00000 0.00001 0.00001 2.74124 R9 2.53555 -0.00000 0.00000 -0.00000 -0.00000 2.53555 R10 2.44878 0.00001 0.00000 0.00003 0.00003 2.44881 R11 2.60880 0.00001 0.00000 0.00002 0.00002 2.60883 R12 2.49834 0.00000 0.00000 0.00000 0.00000 2.49834 R13 2.49887 0.00000 0.00000 0.00000 0.00000 2.49887 R14 2.56131 -0.00000 0.00000 -0.00000 -0.00000 2.56131 R15 2.17104 0.02329 0.00000 0.05000 0.05000 2.22104 R16 2.93983 0.00000 0.00000 0.00000 0.00000 2.93983 R17 2.92471 -0.00000 0.00000 -0.00000 -0.00000 2.92471 R18 2.89469 0.00000 0.00000 0.00000 0.00000 2.89469 R19 2.89269 -0.00000 0.00000 -0.00000 -0.00000 2.89269 R20 2.84858 0.00000 0.00000 0.00001 0.00001 2.84858 R21 2.06947 0.00000 0.00000 0.00000 0.00000 2.06947 R22 2.06506 -0.00000 0.00000 -0.00000 -0.00000 2.06506 R23 2.05967 -0.00000 0.00000 -0.00000 -0.00000 2.05967 R24 2.63333 0.00000 0.00000 0.00000 0.00000 2.63333 R25 2.63704 -0.00000 0.00000 -0.00000 -0.00000 2.63704 R26 2.06065 -0.00000 0.00000 -0.00000 -0.00000 2.06065 R27 2.06426 0.00000 0.00000 0.00000 0.00000 2.06426 R28 2.06364 0.00000 0.00000 0.00000 0.00000 2.06364 R29 2.61507 0.00000 0.00000 0.00000 0.00000 2.61507 R30 2.63055 0.00000 0.00000 0.00000 0.00000 2.63055 R31 2.04781 0.00000 0.00000 0.00000 0.00000 2.04781 R32 2.58574 -0.00001 0.00000 -0.00002 -0.00002 2.58573 R33 2.78746 0.00004 0.00000 0.00010 0.00010 2.78756 R34 2.62053 -0.00000 0.00000 -0.00000 -0.00000 2.62053 R35 2.04592 0.00000 0.00000 0.00000 0.00000 2.04592 R36 2.61807 -0.00000 0.00000 -0.00000 -0.00000 2.61807 R37 2.04693 0.00000 0.00000 0.00000 0.00000 2.04693 R38 2.04313 -0.00000 0.00000 -0.00000 -0.00000 2.04313 R39 2.04065 -0.00000 0.00000 -0.00001 -0.00001 2.04065 R40 2.64793 -0.00007 0.00000 -0.00015 -0.00015 2.64778 R41 2.64704 -0.00007 0.00000 -0.00015 -0.00015 2.64690 R42 2.04175 0.00000 0.00000 0.00000 0.00000 2.04175 R43 2.61861 0.00009 0.00000 0.00019 0.00019 2.61880 R44 2.04952 0.00001 0.00000 0.00002 0.00002 2.04954 R45 2.62063 0.00009 0.00000 0.00019 0.00019 2.62082 R46 2.04767 0.00000 0.00000 0.00001 0.00001 2.04768 R47 2.64597 -0.00017 0.00000 -0.00037 -0.00037 2.64560 R48 2.04867 0.00001 0.00000 0.00001 0.00001 2.04868 R49 2.64399 -0.00018 0.00000 -0.00038 -0.00038 2.64361 R50 2.04885 0.00001 0.00000 0.00001 0.00001 2.04887 R51 2.71716 0.00050 0.00000 0.00107 0.00107 2.71824 A1 1.56070 -0.00000 0.00000 -0.00001 -0.00001 1.56069 A2 1.87646 -0.00000 0.00000 -0.00000 -0.00000 1.87646 A3 2.09763 0.00000 0.00000 0.00000 0.00000 2.09764 A4 1.91308 -0.00000 0.00000 -0.00000 -0.00000 1.91307 A5 2.26406 -0.00000 0.00000 -0.00000 -0.00000 2.26406 A6 1.95076 0.00001 0.00000 0.00003 0.00003 1.95079 A7 1.79293 0.00000 0.00000 0.00000 0.00000 1.79293 A8 1.79177 -0.00000 0.00000 -0.00000 -0.00000 1.79177 A9 1.87137 0.00000 0.00000 0.00000 0.00000 1.87137 A10 1.90147 0.00000 0.00000 0.00000 0.00000 1.90147 A11 1.92969 -0.00000 0.00000 -0.00000 -0.00000 1.92969 A12 1.92140 -0.00000 0.00000 -0.00000 -0.00000 1.92140 A13 1.91074 -0.00000 0.00000 -0.00000 -0.00000 1.91074 A14 1.92836 0.00000 0.00000 0.00000 0.00000 1.92837 A15 1.94036 -0.00000 0.00000 -0.00000 -0.00000 1.94036 A16 1.94835 0.00000 0.00000 0.00000 0.00000 1.94835 A17 1.85796 -0.00000 0.00000 -0.00000 -0.00000 1.85795 A18 1.92053 0.00000 0.00000 0.00000 0.00000 1.92053 A19 1.91223 -0.00000 0.00000 -0.00000 -0.00000 1.91223 A20 1.88229 -0.00000 0.00000 -0.00000 -0.00000 1.88229 A21 1.92776 0.00000 0.00000 0.00000 0.00000 1.92776 A22 1.89944 0.00000 0.00000 0.00000 0.00000 1.89944 A23 1.87786 -0.00000 0.00000 -0.00000 -0.00000 1.87786 A24 1.89343 -0.00000 0.00000 -0.00000 -0.00000 1.89343 A25 1.95311 0.00000 0.00000 0.00000 0.00000 1.95311 A26 1.91165 -0.00000 0.00000 -0.00000 -0.00000 1.91164 A27 2.13272 0.00000 0.00000 0.00000 0.00000 2.13272 A28 2.11512 -0.00000 0.00000 -0.00000 -0.00000 2.11512 A29 2.03535 -0.00000 0.00000 -0.00000 -0.00000 2.03535 A30 1.91672 -0.00000 0.00000 -0.00000 -0.00000 1.91672 A31 1.92916 0.00000 0.00000 0.00000 0.00000 1.92916 A32 1.91893 -0.00000 0.00000 -0.00000 -0.00000 1.91893 A33 1.90343 -0.00000 0.00000 -0.00000 -0.00000 1.90343 A34 1.89924 0.00000 0.00000 0.00000 0.00000 1.89924 A35 1.89592 -0.00000 0.00000 -0.00000 -0.00000 1.89592 A36 1.98864 -0.00000 0.00000 -0.00001 -0.00001 1.98864 A37 2.11413 0.00000 0.00000 0.00000 0.00000 2.11413 A38 2.18042 0.00000 0.00000 0.00001 0.00001 2.18042 A39 2.07461 0.00000 0.00000 0.00000 0.00000 2.07461 A40 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-0.00000 -0.00000 -0.00434 D121 0.00268 -0.00000 0.00000 -0.00000 -0.00000 0.00268 D122 3.14120 0.00000 0.00000 0.00000 0.00000 3.14120 D123 -3.14045 -0.00000 0.00000 -0.00000 -0.00000 -3.14045 D124 -0.00193 -0.00000 0.00000 -0.00000 -0.00000 -0.00193 Item Value Threshold Converged? Maximum Force 0.023293 0.000002 NO RMS Force 0.001445 0.000001 NO Maximum Displacement 0.044376 0.000006 NO RMS Displacement 0.003137 0.000004 NO Predicted change in Energy=-7.326595D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.754586 -1.550185 2.613570 2 9 0 -3.556415 -0.924523 1.740487 3 9 0 -6.938820 -0.986425 -1.492048 4 8 0 -0.783999 0.307402 -1.221356 5 7 0 -2.203375 2.003393 0.787112 6 7 0 1.568424 -1.038330 0.239574 7 7 0 -1.992843 2.743762 -0.320664 8 7 0 -3.828512 3.466199 0.769821 9 7 0 8.710284 0.781746 -1.740633 10 6 0 -1.506951 -0.179731 -0.117071 11 6 0 -0.867856 -1.538832 0.288606 12 6 0 -1.387762 0.832442 1.047678 13 6 0 -2.976663 -0.397481 -0.489846 14 6 0 -0.780688 -2.488213 -0.908997 15 6 0 0.497525 -1.350671 0.899014 16 6 0 -3.935227 -0.764333 0.452714 17 6 0 -3.420464 -0.237206 -1.803109 18 6 0 2.667471 -0.932469 1.068280 19 6 0 -5.270549 -0.968363 0.152234 20 6 0 -4.752100 -0.432905 -2.158337 21 6 0 -3.306786 2.436882 1.415502 22 6 0 2.413277 -1.172253 2.391215 23 6 0 -5.652383 -0.795203 -1.169590 24 6 0 3.972305 -0.574461 0.480746 25 6 0 -2.991239 3.609722 -0.286326 26 6 0 5.155447 -0.655664 1.226927 27 6 0 4.033213 -0.144006 -0.850755 28 6 0 6.372394 -0.306874 0.663146 29 6 0 5.245986 0.205667 -1.425507 30 6 0 6.419006 0.126055 -0.667409 31 6 0 7.679907 0.486917 -1.258158 32 1 0 -1.520611 -1.972485 1.053550 33 1 0 -0.343139 1.141939 1.132228 34 1 0 -1.718662 0.404373 1.993835 35 1 0 -0.119597 -2.067252 -1.667174 36 1 0 -1.769468 -2.645884 -1.345696 37 1 0 -0.381923 -3.453731 -0.590738 38 1 0 -1.022162 1.244001 -1.337286 39 1 0 -2.694397 0.039630 -2.558421 40 1 0 -5.981130 -1.248834 0.919407 41 1 0 -5.093869 -0.309479 -3.178760 42 1 0 -3.676518 1.981413 2.323685 43 1 0 3.092032 -1.140969 3.230512 44 1 0 -3.111726 4.368554 -1.045950 45 1 0 5.132163 -1.004946 2.253450 46 1 0 3.116653 -0.085707 -1.425796 47 1 0 7.286198 -0.372750 1.242742 48 1 0 5.290558 0.540887 -2.455633 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.442798 0.000000 3 F 8.738559 4.679079 0.000000 4 O 4.530400 4.239864 6.295164 0.000000 5 N 4.971257 3.363381 6.046322 2.987466 0.000000 6 N 2.561286 5.341317 8.681843 3.078832 4.876304 7 N 5.881843 4.488811 6.304690 2.865031 1.348940 8 N 7.040476 4.504961 5.883529 4.817867 2.186589 9 N 9.364301 12.864738 15.750641 9.520297 11.268979 10 C 3.801196 2.864531 5.660964 1.406913 2.463449 11 C 2.835120 3.116679 6.350786 2.386545 3.818308 12 C 3.566312 2.875755 6.369673 2.405974 1.450602 13 C 4.988200 2.363953 4.129158 2.416556 2.827152 14 C 3.955432 4.143616 6.365368 2.813014 5.007529 15 C 1.745161 4.162224 7.819788 2.981188 4.307799 16 C 5.223141 1.351858 3.585107 3.725770 3.281987 17 C 6.217878 3.612197 3.610667 2.754266 3.634671 18 C 2.535473 6.260087 9.941782 4.323466 5.694162 19 C 6.534442 2.337247 2.342460 4.862454 4.317633 20 C 7.371771 4.107577 2.352035 4.143889 4.594259 21 C 5.816082 3.386293 5.776205 4.225181 1.341753 22 C 1.715672 6.010162 10.127980 5.046050 5.828495 23 C 7.478740 3.588642 1.339950 4.991952 4.853501 24 C 3.981795 7.641409 11.095688 5.128086 6.699121 25 C 7.004659 4.998677 6.177517 4.080626 2.086454 26 C 4.700056 8.731126 12.400545 6.496045 7.836854 27 C 4.972754 8.057679 11.022995 4.852488 6.796246 28 C 6.075339 10.006168 13.501669 7.425809 8.882371 29 C 6.290456 9.422480 12.243162 6.034298 7.976245 30 C 6.757238 10.315557 13.429414 7.226550 8.943461 31 C 8.191467 11.714904 14.694646 8.465889 10.205983 32 H 2.790792 2.390524 6.067073 3.303889 4.042865 33 H 3.262960 3.868512 7.410786 2.535777 2.078866 34 H 3.212682 2.281992 6.429288 3.349694 2.061066 35 H 4.399582 4.972897 6.906567 2.505827 5.189971 36 H 4.821534 3.959898 5.431153 3.115848 5.133509 37 H 3.896502 4.680695 7.063488 3.834771 5.915772 38 H 5.154956 4.538461 6.324998 0.973333 2.546568 39 H 6.416579 4.489241 4.495005 2.347140 3.910250 40 H 6.952041 2.580425 2.607899 5.832230 4.986573 41 H 8.324354 5.190476 2.589806 4.773569 5.425170 42 H 5.673702 2.966312 5.831851 4.871990 2.128776 43 H 2.451883 6.816808 11.088032 6.077871 6.625598 44 H 7.960649 5.998221 6.597079 4.684233 3.127172 45 H 4.426076 8.704079 12.638739 6.985521 8.062901 46 H 4.903115 7.433626 10.095950 3.925737 6.128947 47 H 6.776982 10.868048 14.498510 8.465368 9.793143 48 H 7.116491 9.900696 12.361992 6.203079 8.295381 6 7 8 9 10 6 N 0.000000 7 N 5.225009 0.000000 8 N 7.049742 2.254053 0.000000 9 N 7.631518 10.973730 13.066373 0.000000 10 C 3.212837 2.970582 4.412372 10.390009 0.000000 11 C 2.487643 4.469611 5.835014 10.061991 1.555690 12 C 3.590523 2.427268 3.601548 10.476058 1.547689 13 C 4.647640 3.296048 4.152160 11.812696 1.531806 14 C 2.989933 5.402687 6.896571 10.072875 2.546310 15 C 1.295856 4.945092 6.475610 8.886189 2.534059 16 C 5.514587 4.083834 4.243742 12.927106 2.561823 17 C 5.450078 3.622418 4.527878 12.173628 2.550992 18 C 1.380531 6.096095 7.850806 6.880706 4.404256 19 C 6.839888 4.974622 4.703852 14.216523 3.854754 20 C 6.787160 4.591487 4.962876 13.523522 3.842116 21 C 6.101440 2.198839 1.322344 12.534378 3.526308 22 C 2.315442 6.488710 7.943808 7.780911 4.758654 23 C 7.361040 5.161122 5.024675 14.460258 4.321019 24 C 2.460078 6.872835 8.789952 5.405762 5.525889 25 C 6.532342 1.322066 1.355386 12.125927 4.073293 26 C 3.740058 8.065308 9.894959 4.848653 6.813251 27 C 2.839686 6.703250 8.801510 4.850144 5.588648 28 C 4.877763 8.958318 10.876854 3.525476 7.918900 29 C 4.224274 7.750049 9.889240 3.525980 6.889318 30 C 5.070164 8.816566 10.873538 2.613751 7.950923 31 C 6.474551 9.976690 12.059542 1.175323 9.281426 32 H 3.328264 4.935023 5.914913 10.957394 2.141146 33 H 3.033888 2.719974 4.204920 9.505133 2.159170 34 H 3.995467 3.302245 3.914646 11.083844 2.200437 35 H 2.746595 5.335542 7.093242 9.278415 2.808969 36 H 4.029743 5.490799 6.787683 11.033124 2.767733 37 H 3.213632 6.409129 7.849557 10.096027 3.494156 38 H 3.795610 2.055488 4.153754 9.751762 1.936739 39 H 5.211757 3.579395 4.909663 11.458022 2.723663 40 H 7.583024 5.777978 5.185332 15.067738 4.715458 41 H 7.523455 5.206473 5.607866 13.921696 4.717707 42 H 6.400920 3.226223 2.154573 13.091629 3.915973 43 H 3.358218 7.318330 8.670348 7.744280 5.768963 44 H 7.265726 2.101877 2.150594 12.373670 4.911723 45 H 4.093537 8.452490 10.123537 5.652250 7.097759 46 H 2.465352 5.944255 8.103832 5.669242 4.806175 47 H 5.843140 9.912492 11.768516 3.501630 8.899765 48 H 4.859254 7.903080 10.105367 3.501966 7.224562 11 12 13 14 15 11 C 0.000000 12 C 2.543508 0.000000 13 C 2.521059 2.530079 0.000000 14 C 1.530743 3.901777 3.060908 0.000000 15 C 1.507404 2.888320 3.861022 2.489324 0.000000 16 C 3.167892 3.064841 1.393501 3.844104 4.493580 17 C 3.547578 3.661012 1.395459 3.582581 4.887935 18 C 3.670709 4.422697 5.879645 4.268462 2.216351 19 C 4.441591 4.372728 2.449507 4.857469 5.828766 20 C 4.722072 4.816473 2.436656 4.642979 6.143961 21 C 4.798393 2.528275 3.431172 6.003418 5.393060 22 C 3.914228 4.502420 6.160539 4.777506 2.434872 23 C 5.056779 5.074692 2.789213 5.164069 6.512222 24 C 4.939038 5.570557 7.018656 5.308934 3.584906 25 C 5.598832 3.473326 4.012394 6.516063 6.179159 26 C 6.159595 6.712687 8.315358 6.569483 4.720889 27 C 5.221509 5.826188 7.023736 5.354656 4.125387 28 C 7.353857 7.852765 9.420322 7.641757 5.971535 29 C 6.584871 7.107468 8.297663 6.621524 5.511213 30 C 7.535528 8.024097 9.411919 7.663443 6.300662 31 C 8.919663 9.362632 10.720772 8.975243 7.721187 32 H 1.095118 2.808077 2.642498 2.159874 2.117406 33 H 2.858944 1.092782 3.454907 4.187607 2.640873 34 H 2.721714 1.089932 2.897276 4.203961 3.031551 35 H 2.159675 4.169759 3.512416 1.090451 2.734895 36 H 2.170118 4.239421 2.691676 1.092361 3.443190 37 H 2.162456 4.697595 4.010427 1.092029 2.723169 38 H 3.226685 2.447672 2.689366 3.764460 3.747374 39 H 3.732741 3.916606 2.133013 3.573916 4.906645 40 H 5.160192 5.044521 3.426021 5.650108 6.479487 41 H 5.602957 5.736026 3.423531 5.338749 6.998286 42 H 4.941887 2.861246 3.750318 6.230057 5.527667 43 H 4.949123 5.359820 7.157018 5.826539 3.494471 44 H 6.458576 4.456391 4.800269 7.243463 7.036982 45 H 6.336077 6.880356 8.581827 6.867529 4.840856 46 H 4.574610 5.220232 6.172658 4.607427 3.723534 47 H 8.292088 8.759459 10.408112 8.612770 6.867355 48 H 7.055646 7.547062 8.549374 6.958991 6.148562 16 17 18 19 20 16 C 0.000000 17 C 2.373096 0.000000 18 C 6.633462 6.766921 0.000000 19 C 1.383836 2.789404 7.990781 0.000000 20 C 2.755851 1.392027 8.106211 2.427807 0.000000 21 C 3.401423 4.186063 6.867666 4.128911 4.805927 22 C 6.650390 7.245633 1.368308 8.005984 8.519841 23 C 2.362509 2.386246 8.616663 1.386723 1.385421 24 C 7.909861 7.744855 1.475113 9.257075 9.115923 25 C 4.535378 4.157369 7.381562 5.132879 4.790396 26 C 9.124229 9.105079 2.508348 10.485901 10.472302 27 C 8.098139 7.514849 2.483872 9.393909 8.886785 28 C 10.319912 10.098877 3.779147 11.672905 11.477413 29 C 9.421427 8.685970 3.763385 10.698837 10.045225 30 C 10.452636 9.911455 4.266979 11.769251 11.284012 31 C 11.806949 11.137305 5.705391 13.108064 12.498448 32 H 2.766044 3.844624 4.315308 3.985306 4.809267 33 H 4.122948 4.470813 3.656642 5.449140 5.722490 34 H 2.941783 4.210052 4.677816 4.229870 5.209925 35 H 4.555278 3.776675 4.066718 5.572263 4.936843 36 H 3.386004 2.955799 5.333808 4.161182 3.801810 37 H 4.576857 4.587877 4.290444 5.534232 5.539062 38 H 3.965281 2.857064 4.912959 5.016176 4.171160 39 H 3.354542 1.083655 6.545806 3.873017 2.148836 40 H 2.153663 3.872014 8.655666 1.082655 3.413028 41 H 3.838873 2.167470 8.869266 3.400128 1.083191 42 H 3.332654 4.692362 7.093161 3.994660 5.203300 43 H 7.565737 8.280503 2.213362 8.912819 9.543137 44 H 5.410239 4.677781 8.122188 5.880378 5.194443 45 H 9.247600 9.496974 2.735797 10.612863 10.839269 46 H 7.329280 6.549749 2.671926 8.579884 7.910400 47 H 11.256014 11.132304 4.655788 12.618076 12.509659 48 H 9.761003 8.770012 4.633501 10.982521 10.094138 21 22 23 24 25 21 C 0.000000 22 C 6.833520 0.000000 23 C 4.757194 8.824759 0.000000 24 C 7.932662 2.537285 9.767649 0.000000 25 C 2.090775 7.697097 5.221609 8.160070 0.000000 26 C 9.011591 3.023561 11.071221 1.401144 9.319439 27 C 8.103856 3.767208 9.712697 1.400677 7.984484 28 C 10.088645 4.405645 12.173440 2.421837 10.194059 29 C 9.284372 4.948765 10.947223 2.421707 8.985389 30 C 10.211243 5.204484 12.116903 2.792011 10.041608 31 C 11.474242 6.618773 13.394090 4.230440 11.161081 32 H 4.771158 4.231453 4.837343 5.696903 5.926133 33 H 3.246586 3.812920 6.102372 4.689725 3.887761 34 H 2.643426 4.440336 5.188487 5.969478 4.134350 35 H 6.320466 4.866929 5.698897 4.856506 6.510078 36 H 5.985154 5.799263 4.305005 6.371393 6.461238 37 H 6.875983 4.680847 5.931323 5.328938 7.536151 38 H 3.770983 5.616248 5.062156 5.617539 3.252449 39 H 4.681228 7.214977 3.372756 7.352453 4.242180 40 H 4.580691 8.522802 2.162813 9.985894 5.830849 41 H 5.642996 9.387558 2.141175 9.780477 5.305409 42 H 1.081180 6.858263 4.880225 8.272449 3.151690 43 H 7.552493 1.079864 9.795164 2.942282 8.481946 44 H 3.134988 8.546362 5.756267 8.771984 1.080450 45 H 9.152278 2.727510 11.316697 2.161728 9.681699 46 H 7.463042 4.030495 8.801421 2.146142 7.229173 47 H 10.960620 5.069867 13.168321 3.406348 11.127617 48 H 9.617421 5.891140 11.098964 3.406481 9.094603 26 27 28 29 30 26 C 0.000000 27 C 2.416188 0.000000 28 C 1.385808 2.791091 0.000000 29 C 2.790250 1.386878 2.427748 0.000000 30 C 2.407525 2.408020 1.399991 1.398938 0.000000 31 C 3.722101 3.723227 2.455830 2.455825 1.438428 32 H 6.806895 6.149364 8.076274 7.528407 8.390655 33 H 5.785740 4.973764 6.886035 6.217470 7.070879 34 H 6.997514 6.440223 8.230540 7.761296 8.566290 35 H 6.180169 4.648789 7.118656 5.832156 6.968748 36 H 7.650739 6.338411 8.706108 7.573263 8.671495 37 H 6.464948 5.524066 7.556171 6.764717 7.685921 38 H 6.953183 5.264987 7.815778 6.354180 7.554437 39 H 8.742559 6.943384 9.628357 8.022515 9.307928 40 H 11.156602 10.229427 12.392034 11.561243 12.576633 41 H 11.161469 9.420754 12.092784 10.500090 11.791644 42 H 9.282276 8.604325 10.439074 9.839755 10.691520 43 H 2.916771 4.305403 4.248277 5.303910 5.279005 44 H 9.937549 8.452896 10.711170 9.344787 10.439203 45 H 1.084569 3.403674 2.134138 3.874696 3.386229 46 H 3.393887 1.083583 3.874589 2.149177 3.394927 47 H 2.149510 3.875173 1.084117 3.408311 2.156271 48 H 3.874434 2.150728 3.408203 1.084214 2.154815 31 32 33 34 35 31 C 0.000000 32 H 9.800112 0.000000 33 H 8.397159 3.330505 0.000000 34 H 9.945621 2.563750 1.782816 0.000000 35 H 8.217258 3.061726 4.264449 4.697758 0.000000 36 H 9.955541 2.504352 4.745748 4.523176 1.777706 37 H 8.998181 2.488852 4.908187 4.832376 1.774783 38 H 8.735298 4.038605 2.563199 3.505205 3.447875 39 H 10.465034 4.297990 4.512692 4.669918 3.444252 40 H 13.941971 4.520829 6.127644 4.696395 6.458931 41 H 12.941882 5.783270 6.577284 6.217504 5.487991 42 H 12.001312 4.679154 3.638090 2.535558 6.705992 43 H 6.621689 5.167887 4.627620 5.201945 5.929578 44 H 11.470461 6.866464 4.777089 5.186102 7.124490 45 H 4.587815 6.829004 5.987085 6.999099 6.639335 46 H 4.602096 5.586708 4.474457 5.942586 3.802380 47 H 2.673674 8.952923 7.779028 9.069485 8.135401 48 H 2.673173 8.063711 6.706158 8.303347 6.057543 36 37 38 39 40 36 H 0.000000 37 H 1.774221 0.000000 38 H 3.961028 4.799576 0.000000 39 H 3.088395 4.628487 2.395423 0.000000 40 H 4.982021 6.204291 5.991515 4.955607 0.000000 41 H 4.457640 6.227891 4.731081 2.502831 4.297044 42 H 6.205890 6.992067 4.581713 5.345095 4.209243 43 H 6.844021 5.658550 6.593895 8.269723 9.363499 44 H 7.147996 8.297421 3.770145 4.604489 6.606902 45 H 7.954812 6.670164 7.471737 9.246636 11.195733 46 H 5.516802 4.927570 4.348073 5.921727 9.466916 47 H 9.688768 8.464878 8.848687 10.687898 13.300153 48 H 7.825052 7.184138 6.449457 8.001332 11.901468 41 42 43 44 45 41 H 0.000000 42 H 6.126497 0.000000 43 H 10.429723 7.508986 0.000000 44 H 5.510151 4.167957 9.334323 0.000000 45 H 11.600186 9.301404 2.266117 10.378933 0.000000 46 H 8.398549 8.029866 4.774451 7.666644 4.294663 47 H 13.146092 11.264620 4.704510 11.654823 2.461924 48 H 10.444250 10.262818 6.324113 9.340054 4.958846 46 47 48 46 H 0.000000 47 H 4.958689 0.000000 48 H 2.485769 4.300616 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2892315 0.0617173 0.0598262 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3107.3072808662 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : TetraHydroFuran, Eps= 7.425700 Eps(inf)= 1.974025 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-44069.chk" B after Tr= 0.000427 0.000147 -0.000218 Rot= 1.000000 -0.000006 -0.000012 -0.000010 Ang= -0.00 deg. ExpMin= 1.17D-01 ExpMax= 2.19D+04 ExpMxC= 3.30D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 1009 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 1009 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= 41425968. Iteration 1 A*A^-1 deviation from unit magnitude is 3.11D-15 for 241. Iteration 1 A*A^-1 deviation from orthogonality is 3.51D-15 for 2528 2091. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 241. Iteration 1 A^-1*A deviation from orthogonality is 3.55D-15 for 2630 2175. Error on total polarization charges = 0.00946 SCF Done: E(RM062X) = -1794.87932441 A.U. after 10 cycles NFock= 10 Conv=0.84D-08 -V/T= 2.0070 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000038147 0.000003705 0.000002943 2 9 0.000002401 -0.000004474 -0.000000412 3 9 0.000002682 0.000002035 0.000001217 4 8 0.000004805 -0.000001894 0.000005230 5 7 0.000030329 0.000024595 0.000035137 6 7 0.000002561 0.000009807 -0.000011671 7 7 -0.000005277 -0.000004991 -0.000002878 8 7 -0.000000550 -0.000005677 0.000004686 9 7 -0.035993533 -0.010295615 0.016855153 10 6 0.000004320 0.000003535 -0.000006469 11 6 0.000000349 0.000001720 -0.000004058 12 6 -0.000006581 -0.000012732 -0.000012427 13 6 -0.000005974 0.000016048 0.000012292 14 6 0.000012825 -0.000000410 -0.000003132 15 6 0.000017954 -0.000010217 -0.000011827 16 6 -0.000002794 0.000006552 0.000000885 17 6 0.000002270 -0.000011384 -0.000003165 18 6 0.000016480 -0.000010019 -0.000044540 19 6 0.000001124 -0.000001905 0.000000150 20 6 0.000000210 0.000004409 0.000000690 21 6 -0.000018265 -0.000016684 -0.000011672 22 6 -0.000014140 0.000007823 0.000028902 23 6 -0.000002336 -0.000001331 -0.000000415 24 6 -0.000100846 -0.000023772 0.000045244 25 6 -0.000000213 -0.000001420 0.000003402 26 6 0.000168604 0.000018012 -0.000007725 27 6 0.000101942 0.000056459 -0.000115028 28 6 -0.000012682 -0.000134825 0.000419079 29 6 -0.000373964 0.000030147 -0.000245830 30 6 0.000900053 0.000256101 -0.000415687 31 6 0.035219813 0.010080691 -0.016494481 32 1 -0.000013596 -0.000000718 -0.000013729 33 1 -0.000000313 0.000003410 -0.000000076 34 1 0.000004205 -0.000004639 0.000001989 35 1 -0.000004602 0.000004524 -0.000004796 36 1 0.000000010 -0.000001558 0.000002423 37 1 0.000004164 0.000002044 -0.000005044 38 1 -0.000008049 0.000000903 -0.000003662 39 1 -0.000000719 0.000002333 0.000000395 40 1 0.000000071 0.000000096 0.000000169 41 1 -0.000000088 0.000001786 0.000000576 42 1 0.000006595 0.000004565 0.000009578 43 1 0.000002439 -0.000006712 0.000002873 44 1 -0.000000285 0.000001026 0.000005827 45 1 0.000019451 0.000003634 -0.000012675 46 1 0.000013057 0.000006270 -0.000010818 47 1 -0.000009283 -0.000002676 -0.000007442 48 1 -0.000002773 0.000001423 0.000010822 ------------------------------------------------------------------- Cartesian Forces: Max 0.035993533 RMS 0.004788063 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.041057024 RMS 0.002547084 Search for a local minimum. Step number 137 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 63 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 -1 0 0 0 -1 0 0 -1 0 -1 -1 ITU= 0 0 -1 0 -1 0 0 -1 -1 0 -1 0 0 -1 -1 0 0 -1 0 -1 Use linear search instead of GDIIS. Skip linear search -- no minimum in search direction. Steepest descent instead of Quadratic search. Steepest descent step scaled to max of 0.05000. Iteration 1 RMS(Cart)= 0.00313936 RMS(Int)= 0.00000015 Iteration 2 RMS(Cart)= 0.00000039 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29788 0.00002 0.00000 0.00002 0.00002 3.29790 R2 3.24215 -0.00004 0.00000 -0.00005 -0.00005 3.24210 R3 2.55464 0.00000 0.00000 0.00000 0.00000 2.55464 R4 2.53214 -0.00000 0.00000 -0.00000 -0.00000 2.53213 R5 2.65868 -0.00000 0.00000 -0.00000 -0.00000 2.65868 R6 1.83933 0.00000 0.00000 0.00000 0.00000 1.83934 R7 2.54913 0.00000 0.00000 0.00000 0.00000 2.54913 R8 2.74124 -0.00000 0.00000 -0.00001 -0.00001 2.74124 R9 2.53555 0.00000 0.00000 0.00000 0.00000 2.53555 R10 2.44881 -0.00002 0.00000 -0.00003 -0.00003 2.44878 R11 2.60883 -0.00002 0.00000 -0.00002 -0.00002 2.60880 R12 2.49834 -0.00000 0.00000 -0.00000 -0.00000 2.49834 R13 2.49887 -0.00000 0.00000 -0.00000 -0.00000 2.49887 R14 2.56131 0.00000 0.00000 0.00000 0.00000 2.56131 R15 2.22104 -0.04106 0.00000 -0.05000 -0.05000 2.17104 R16 2.93983 0.00000 0.00000 0.00000 0.00000 2.93983 R17 2.92471 0.00000 0.00000 0.00000 0.00000 2.92471 R18 2.89469 -0.00000 0.00000 -0.00000 -0.00000 2.89469 R19 2.89269 0.00000 0.00000 0.00000 0.00000 2.89269 R20 2.84858 -0.00000 0.00000 -0.00001 -0.00001 2.84858 R21 2.06947 -0.00000 0.00000 -0.00000 -0.00000 2.06947 R22 2.06506 0.00000 0.00000 0.00000 0.00000 2.06506 R23 2.05967 0.00000 0.00000 0.00000 0.00000 2.05967 R24 2.63333 -0.00000 0.00000 -0.00000 -0.00000 2.63333 R25 2.63704 0.00000 0.00000 0.00000 0.00000 2.63704 R26 2.06065 0.00000 0.00000 0.00000 0.00000 2.06065 R27 2.06426 -0.00000 0.00000 -0.00000 -0.00000 2.06426 R28 2.06364 -0.00000 0.00000 -0.00000 -0.00000 2.06364 R29 2.61507 -0.00000 0.00000 -0.00000 -0.00000 2.61507 R30 2.63055 -0.00000 0.00000 -0.00000 -0.00000 2.63055 R31 2.04781 -0.00000 0.00000 -0.00000 -0.00000 2.04781 R32 2.58573 0.00001 0.00000 0.00002 0.00002 2.58574 R33 2.78756 -0.00008 0.00000 -0.00010 -0.00010 2.78746 R34 2.62053 0.00000 0.00000 0.00000 0.00000 2.62053 R35 2.04592 -0.00000 0.00000 -0.00000 -0.00000 2.04592 R36 2.61807 0.00000 0.00000 0.00000 0.00000 2.61807 R37 2.04693 -0.00000 0.00000 -0.00000 -0.00000 2.04693 R38 2.04313 0.00000 0.00000 0.00000 0.00000 2.04313 R39 2.04065 0.00000 0.00000 0.00001 0.00001 2.04065 R40 2.64778 0.00013 0.00000 0.00015 0.00015 2.64793 R41 2.64690 0.00012 0.00000 0.00015 0.00015 2.64704 R42 2.04175 -0.00000 0.00000 -0.00000 -0.00000 2.04175 R43 2.61880 -0.00016 0.00000 -0.00019 -0.00019 2.61861 R44 2.04954 -0.00001 0.00000 -0.00002 -0.00002 2.04952 R45 2.62082 -0.00015 0.00000 -0.00019 -0.00019 2.62063 R46 2.04768 -0.00001 0.00000 -0.00001 -0.00001 2.04767 R47 2.64560 0.00030 0.00000 0.00037 0.00037 2.64597 R48 2.04868 -0.00001 0.00000 -0.00001 -0.00001 2.04867 R49 2.64361 0.00031 0.00000 0.00038 0.00038 2.64399 R50 2.04887 -0.00001 0.00000 -0.00001 -0.00001 2.04885 R51 2.71824 -0.00088 0.00000 -0.00107 -0.00107 2.71716 A1 1.56069 0.00000 0.00000 0.00001 0.00001 1.56070 A2 1.87646 -0.00000 0.00000 -0.00000 -0.00000 1.87646 A3 2.09764 -0.00000 0.00000 -0.00000 -0.00000 2.09763 A4 1.91307 0.00000 0.00000 0.00000 0.00000 1.91307 A5 2.26406 0.00000 0.00000 0.00000 0.00000 2.26406 A6 1.95079 -0.00002 0.00000 -0.00003 -0.00003 1.95076 A7 1.79293 -0.00000 0.00000 -0.00000 -0.00000 1.79293 A8 1.79177 0.00000 0.00000 0.00000 0.00000 1.79177 A9 1.87137 -0.00000 0.00000 -0.00000 -0.00000 1.87137 A10 1.90147 -0.00000 0.00000 -0.00000 -0.00000 1.90147 A11 1.92969 0.00000 0.00000 0.00000 0.00000 1.92969 A12 1.92140 0.00000 0.00000 0.00000 0.00000 1.92140 A13 1.91074 -0.00000 0.00000 -0.00000 -0.00000 1.91073 A14 1.92837 0.00000 0.00000 0.00000 0.00000 1.92837 A15 1.94036 0.00000 0.00000 0.00000 0.00000 1.94036 A16 1.94835 -0.00000 0.00000 -0.00000 -0.00000 1.94835 A17 1.85795 0.00000 0.00000 0.00000 0.00000 1.85795 A18 1.92053 -0.00000 0.00000 -0.00000 -0.00000 1.92053 A19 1.91223 -0.00000 0.00000 -0.00000 -0.00000 1.91223 A20 1.88229 0.00000 0.00000 0.00000 0.00000 1.88229 A21 1.92776 -0.00000 0.00000 -0.00000 -0.00000 1.92776 A22 1.89944 -0.00000 0.00000 -0.00000 -0.00000 1.89944 A23 1.87786 0.00000 0.00000 0.00000 0.00000 1.87786 A24 1.89343 0.00000 0.00000 0.00000 0.00000 1.89343 A25 1.95311 0.00000 0.00000 0.00000 0.00000 1.95311 A26 1.91164 -0.00000 0.00000 -0.00000 -0.00000 1.91164 A27 2.13272 -0.00000 0.00000 -0.00000 -0.00000 2.13272 A28 2.11512 0.00000 0.00000 0.00000 0.00000 2.11512 A29 2.03535 0.00000 0.00000 0.00000 0.00000 2.03535 A30 1.91672 0.00000 0.00000 0.00000 0.00000 1.91672 A31 1.92916 -0.00000 0.00000 -0.00000 -0.00000 1.92916 A32 1.91893 0.00000 0.00000 0.00000 0.00000 1.91893 A33 1.90343 0.00000 0.00000 0.00000 0.00000 1.90343 A34 1.89924 0.00000 0.00000 0.00000 0.00000 1.89924 A35 1.89592 0.00000 0.00000 0.00000 0.00000 1.89592 A36 1.98864 0.00001 0.00000 0.00001 0.00001 1.98864 A37 2.11413 0.00000 0.00000 0.00000 0.00000 2.11413 A38 2.18042 -0.00001 0.00000 -0.00001 -0.00001 2.18041 A39 2.07461 -0.00000 0.00000 -0.00000 -0.00000 2.07461 A40 2.04852 0.00000 0.00000 0.00000 0.00000 2.04853 A41 2.16001 -0.00000 0.00000 -0.00000 -0.00000 2.16001 A42 2.12733 -0.00000 0.00000 -0.00000 -0.00000 2.12733 A43 2.06259 0.00000 0.00000 0.00000 0.00000 2.06259 A44 2.09324 0.00000 0.00000 0.00000 0.00000 2.09324 A45 2.00319 0.00003 0.00000 0.00004 0.00004 2.00322 A46 2.07570 -0.00002 0.00000 -0.00002 -0.00002 2.07568 A47 2.20427 -0.00001 0.00000 -0.00001 -0.00001 2.20426 A48 2.04234 -0.00000 0.00000 -0.00000 -0.00000 2.04234 A49 2.11490 0.00000 0.00000 0.00000 0.00000 2.11490 A50 2.12594 0.00000 0.00000 0.00000 0.00000 2.12594 A51 2.06721 -0.00000 0.00000 -0.00000 -0.00000 2.06721 A52 2.12494 -0.00000 0.00000 -0.00000 -0.00000 2.12494 A53 2.09104 0.00000 0.00000 0.00000 0.00000 2.09104 A54 1.92545 -0.00000 0.00000 -0.00000 -0.00000 1.92545 A55 2.13948 0.00000 0.00000 0.00000 0.00000 2.13948 A56 2.21824 0.00000 0.00000 0.00000 0.00000 2.21824 A57 1.92145 -0.00002 0.00000 -0.00002 -0.00002 1.92142 A58 2.10986 0.00001 0.00000 0.00001 0.00001 2.10987 A59 2.25184 0.00001 0.00000 0.00002 0.00002 2.25186 A60 2.06681 -0.00000 0.00000 -0.00000 -0.00000 2.06681 A61 2.08225 -0.00000 0.00000 -0.00000 -0.00000 2.08225 A62 2.13413 0.00000 0.00000 0.00000 0.00000 2.13413 A63 2.11853 -0.00004 0.00000 -0.00004 -0.00004 2.11849 A64 2.08481 -0.00006 0.00000 -0.00007 -0.00007 2.08474 A65 2.07984 0.00009 0.00000 0.00011 0.00011 2.07995 A66 2.00136 0.00000 0.00000 0.00000 0.00000 2.00136 A67 2.12467 -0.00000 0.00000 -0.00000 -0.00000 2.12467 A68 2.15715 0.00000 0.00000 0.00000 0.00000 2.15715 A69 2.10630 0.00001 0.00000 0.00001 0.00001 2.10632 A70 2.09970 0.00001 0.00000 0.00002 0.00002 2.09971 A71 2.07711 -0.00002 0.00000 -0.00003 -0.00003 2.07708 A72 2.10536 0.00001 0.00000 0.00001 0.00001 2.10537 A73 2.07628 0.00001 0.00000 0.00001 0.00001 2.07629 A74 2.10155 -0.00002 0.00000 -0.00003 -0.00003 2.10152 A75 2.08715 -0.00009 0.00000 -0.00011 -0.00011 2.08704 A76 2.10296 0.00004 0.00000 0.00005 0.00005 2.10302 A77 2.09305 0.00005 0.00000 0.00006 0.00006 2.09311 A78 2.08784 -0.00009 0.00000 -0.00011 -0.00011 2.08773 A79 2.10325 0.00005 0.00000 0.00005 0.00005 2.10331 A80 2.09209 0.00005 0.00000 0.00006 0.00006 2.09215 A81 2.09985 0.00007 0.00000 0.00009 0.00009 2.09993 A82 2.09103 -0.00004 0.00000 -0.00005 -0.00005 2.09099 A83 2.09230 -0.00003 0.00000 -0.00004 -0.00004 2.09226 A84 3.14138 -0.00000 0.00000 -0.00000 -0.00000 3.14138 A85 3.14156 -0.00000 0.00000 -0.00000 -0.00000 3.14156 D1 0.00637 -0.00000 0.00000 -0.00000 -0.00000 0.00637 D2 -3.13719 0.00000 0.00000 0.00000 0.00000 -3.13719 D3 -0.00627 0.00000 0.00000 0.00000 0.00000 -0.00627 D4 3.12706 -0.00000 0.00000 -0.00000 -0.00000 3.12706 D5 -2.89414 -0.00001 0.00000 -0.00001 -0.00001 -2.89415 D6 -0.81516 -0.00000 0.00000 -0.00001 -0.00001 -0.81517 D7 1.30718 -0.00000 0.00000 -0.00000 -0.00000 1.30717 D8 3.02980 -0.00001 0.00000 -0.00001 -0.00001 3.02979 D9 0.01418 0.00000 0.00000 0.00000 0.00000 0.01418 D10 -1.02162 0.00001 0.00000 0.00001 0.00001 -1.02161 D11 1.05520 0.00001 0.00000 0.00001 0.00001 1.05521 D12 3.12512 0.00001 0.00000 0.00001 0.00001 3.12513 D13 1.96548 -0.00000 0.00000 -0.00000 -0.00000 1.96547 D14 -2.24088 -0.00000 0.00000 -0.00001 -0.00001 -2.24089 D15 -0.17097 -0.00000 0.00000 -0.00001 -0.00001 -0.17097 D16 -0.02002 -0.00000 0.00000 -0.00000 -0.00000 -0.02002 D17 3.12792 0.00000 0.00000 0.00000 0.00000 3.12793 D18 -3.01994 0.00001 0.00000 0.00001 0.00001 -3.01992 D19 0.12801 0.00001 0.00000 0.00002 0.00002 0.12802 D20 -0.00451 0.00000 0.00000 0.00000 0.00000 -0.00451 D21 3.13914 -0.00000 0.00000 -0.00000 -0.00000 3.13914 D22 -0.00054 -0.00000 0.00000 -0.00000 -0.00000 -0.00054 D23 -3.13540 0.00001 0.00000 0.00001 0.00001 -3.13540 D24 -0.00417 -0.00000 0.00000 -0.00000 -0.00000 -0.00417 D25 3.13212 -0.00000 0.00000 -0.00000 -0.00000 3.13212 D26 0.01611 0.00000 0.00000 0.00000 0.00000 0.01611 D27 -3.13219 -0.00000 0.00000 -0.00000 -0.00000 -3.13219 D28 -0.00732 -0.00000 0.00000 -0.00000 -0.00000 -0.00732 D29 3.13969 -0.00000 0.00000 -0.00000 -0.00000 3.13969 D30 -0.92570 0.00001 0.00000 0.00001 0.00001 -0.92569 D31 1.22617 0.00001 0.00000 0.00001 0.00001 1.22618 D32 -3.00722 0.00001 0.00000 0.00001 0.00001 -3.00721 D33 -2.99180 0.00001 0.00000 0.00001 0.00001 -2.99179 D34 -0.83993 0.00001 0.00000 0.00001 0.00001 -0.83992 D35 1.20987 0.00001 0.00000 0.00001 0.00001 1.20988 D36 1.16831 0.00001 0.00000 0.00001 0.00001 1.16832 D37 -2.96301 0.00001 0.00000 0.00001 0.00001 -2.96300 D38 -0.91321 0.00001 0.00000 0.00001 0.00001 -0.91320 D39 1.29067 0.00000 0.00000 0.00000 0.00000 1.29067 D40 -0.78980 0.00000 0.00000 0.00001 0.00001 -0.78980 D41 -2.90082 0.00000 0.00000 0.00000 0.00000 -2.90082 D42 -2.94503 0.00000 0.00000 0.00000 0.00000 -2.94502 D43 1.25769 0.00000 0.00000 0.00000 0.00000 1.25769 D44 -0.85333 0.00000 0.00000 0.00000 0.00000 -0.85333 D45 -0.83248 0.00000 0.00000 0.00000 0.00000 -0.83247 D46 -2.91295 0.00000 0.00000 0.00000 0.00000 -2.91294 D47 1.25922 0.00000 0.00000 0.00000 0.00000 1.25922 D48 -3.04193 0.00000 0.00000 0.00001 0.00001 -3.04193 D49 0.10099 0.00001 0.00000 0.00001 0.00001 0.10100 D50 1.18333 0.00001 0.00000 0.00001 0.00001 1.18334 D51 -1.95692 0.00001 0.00000 0.00001 0.00001 -1.95691 D52 -0.93554 0.00001 0.00000 0.00001 0.00001 -0.93554 D53 2.20739 0.00001 0.00000 0.00001 0.00001 2.20740 D54 1.10757 -0.00000 0.00000 -0.00001 -0.00001 1.10756 D55 -0.99334 -0.00000 0.00000 -0.00000 -0.00000 -0.99334 D56 -3.08634 -0.00000 0.00000 -0.00000 -0.00000 -3.08634 D57 -1.06015 -0.00000 0.00000 -0.00000 -0.00000 -1.06016 D58 3.12213 -0.00000 0.00000 -0.00000 -0.00000 3.12212 D59 1.02913 -0.00000 0.00000 -0.00000 -0.00000 1.02913 D60 -3.12684 -0.00000 0.00000 -0.00000 -0.00000 -3.12684 D61 1.05544 -0.00000 0.00000 -0.00000 -0.00000 1.05544 D62 -1.03756 -0.00000 0.00000 -0.00000 -0.00000 -1.03756 D63 1.85878 0.00000 0.00000 0.00000 0.00000 1.85879 D64 -1.28501 0.00001 0.00000 0.00001 0.00001 -1.28500 D65 -2.26132 0.00000 0.00000 0.00001 0.00001 -2.26131 D66 0.87808 0.00001 0.00000 0.00001 0.00001 0.87809 D67 -0.17629 0.00000 0.00000 0.00000 0.00000 -0.17629 D68 2.96310 0.00001 0.00000 0.00001 0.00001 2.96311 D69 0.00787 0.00000 0.00000 0.00000 0.00000 0.00787 D70 3.14071 0.00000 0.00000 0.00000 0.00000 3.14071 D71 -3.13500 -0.00000 0.00000 -0.00000 -0.00000 -3.13500 D72 -0.00216 -0.00000 0.00000 -0.00000 -0.00000 -0.00216 D73 3.14021 -0.00000 0.00000 -0.00000 -0.00000 3.14021 D74 0.00767 -0.00000 0.00000 -0.00000 -0.00000 0.00767 D75 -0.00012 0.00000 0.00000 0.00000 0.00000 -0.00012 D76 -3.13266 0.00000 0.00000 0.00000 0.00000 -3.13266 D77 3.13582 0.00000 0.00000 0.00000 0.00000 3.13582 D78 -0.00394 0.00000 0.00000 0.00000 0.00000 -0.00394 D79 0.00286 0.00000 0.00000 0.00000 0.00000 0.00286 D80 -3.13690 0.00000 0.00000 0.00000 0.00000 -3.13690 D81 0.00153 -0.00000 0.00000 -0.00000 -0.00000 0.00153 D82 -3.13980 0.00000 0.00000 0.00000 0.00000 -3.13980 D83 3.13391 -0.00000 0.00000 -0.00000 -0.00000 3.13391 D84 -0.00741 0.00000 0.00000 0.00000 0.00000 -0.00741 D85 0.00528 -0.00000 0.00000 -0.00000 -0.00000 0.00528 D86 -3.12718 0.00000 0.00000 0.00000 0.00000 -3.12718 D87 3.13957 -0.00001 0.00000 -0.00001 -0.00001 3.13956 D88 0.00711 -0.00001 0.00000 -0.00001 -0.00001 0.00710 D89 -2.96510 0.00000 0.00000 0.00000 0.00000 -2.96510 D90 0.17644 0.00001 0.00000 0.00001 0.00001 0.17645 D91 0.18407 0.00001 0.00000 0.00001 0.00001 0.18409 D92 -2.95757 0.00001 0.00000 0.00002 0.00002 -2.95755 D93 3.14091 -0.00000 0.00000 -0.00000 -0.00000 3.14091 D94 -0.00131 -0.00000 0.00000 -0.00000 -0.00000 -0.00131 D95 -0.00253 -0.00000 0.00000 -0.00000 -0.00000 -0.00253 D96 3.13844 -0.00000 0.00000 -0.00000 -0.00000 3.13844 D97 3.14018 -0.00000 0.00000 -0.00000 -0.00000 3.14018 D98 -0.00079 -0.00000 0.00000 -0.00000 -0.00000 -0.00079 D99 -0.00168 -0.00000 0.00000 -0.00000 -0.00000 -0.00168 D100 3.14054 -0.00000 0.00000 -0.00000 -0.00000 3.14054 D101 -3.13376 0.00000 0.00000 0.00000 0.00000 -3.13375 D102 0.02070 0.00000 0.00000 0.00000 0.00000 0.02070 D103 0.00788 0.00000 0.00000 0.00000 0.00000 0.00788 D104 -3.12085 0.00000 0.00000 0.00000 0.00000 -3.12085 D105 3.13539 -0.00000 0.00000 -0.00001 -0.00001 3.13538 D106 -0.00360 -0.00000 0.00000 -0.00000 -0.00000 -0.00360 D107 -0.00625 -0.00000 0.00000 -0.00000 -0.00000 -0.00625 D108 3.13795 0.00000 0.00000 0.00000 0.00000 3.13795 D109 -0.00426 0.00000 0.00000 0.00000 0.00000 -0.00426 D110 -3.13948 0.00000 0.00000 0.00000 0.00000 -3.13948 D111 3.12464 0.00000 0.00000 0.00000 0.00000 3.12464 D112 -0.01058 0.00000 0.00000 0.00000 0.00000 -0.01058 D113 0.00103 0.00000 0.00000 0.00000 0.00000 0.00103 D114 -3.13901 0.00000 0.00000 0.00000 0.00000 -3.13901 D115 3.13998 -0.00000 0.00000 -0.00000 -0.00000 3.13998 D116 -0.00007 0.00000 0.00000 0.00000 0.00000 -0.00007 D117 -0.00108 -0.00000 0.00000 -0.00000 -0.00000 -0.00108 D118 -3.13959 -0.00000 0.00000 -0.00000 -0.00000 -3.13960 D119 3.13418 -0.00000 0.00000 -0.00000 -0.00000 3.13418 D120 -0.00434 -0.00000 0.00000 -0.00000 -0.00000 -0.00434 D121 0.00268 -0.00000 0.00000 -0.00000 -0.00000 0.00268 D122 3.14120 0.00000 0.00000 0.00000 0.00000 3.14120 D123 -3.14045 -0.00000 0.00000 -0.00000 -0.00000 -3.14045 D124 -0.00193 0.00000 0.00000 0.00000 0.00000 -0.00193 Item Value Threshold Converged? Maximum Force 0.041057 0.000002 NO RMS Force 0.002547 0.000001 NO Maximum Displacement 0.044437 0.000006 NO RMS Displacement 0.003139 0.000004 NO Predicted change in Energy=-1.968364D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.755368 -1.550042 2.613263 2 9 0 -3.555687 -0.924505 1.740482 3 9 0 -6.938334 -0.986564 -1.491796 4 8 0 -0.783545 0.307512 -1.221567 5 7 0 -2.202842 2.003444 0.787002 6 7 0 1.569009 -1.038120 0.239208 7 7 0 -1.992427 2.743811 -0.320798 8 7 0 -3.828048 3.466172 0.769818 9 7 0 8.686769 0.775580 -1.730338 10 6 0 -1.506399 -0.179649 -0.117232 11 6 0 -0.867224 -1.538728 0.288393 12 6 0 -1.387163 0.832529 1.047509 13 6 0 -2.976129 -0.397456 -0.489898 14 6 0 -0.780092 -2.488097 -0.909222 15 6 0 0.498185 -1.350517 0.898714 16 6 0 -3.934606 -0.764339 0.452737 17 6 0 -3.420033 -0.237210 -1.803130 18 6 0 2.668081 -0.932227 1.067858 19 6 0 -5.269942 -0.968423 0.152360 20 6 0 -4.751687 -0.432964 -2.158256 21 6 0 -3.306228 2.436887 1.415470 22 6 0 2.414006 -1.172038 2.390819 23 6 0 -5.651882 -0.795289 -1.169437 24 6 0 3.972810 -0.574152 0.480257 25 6 0 -2.990860 3.609724 -0.286393 26 6 0 5.156046 -0.655338 1.226441 27 6 0 4.033509 -0.143646 -0.851318 28 6 0 6.372883 -0.306512 0.662690 29 6 0 5.246084 0.206106 -1.426203 30 6 0 6.419306 0.126508 -0.668048 31 6 0 7.679641 0.487316 -1.258655 32 1 0 -1.519914 -1.972413 1.053375 33 1 0 -0.342547 1.142069 1.131980 34 1 0 -1.717974 0.404448 1.993692 35 1 0 -0.119069 -2.067102 -1.667440 36 1 0 -1.768894 -2.645806 -1.345855 37 1 0 -0.381264 -3.453601 -0.590997 38 1 0 -1.021756 1.244102 -1.337482 39 1 0 -2.694033 0.039647 -2.558499 40 1 0 -5.980455 -1.248915 0.919588 41 1 0 -5.093538 -0.309562 -3.178654 42 1 0 -3.675869 1.981412 2.323687 43 1 0 3.092818 -1.140732 3.230072 44 1 0 -3.111438 4.368543 -1.046016 45 1 0 5.132826 -1.004650 2.252947 46 1 0 3.116878 -0.085397 -1.426243 47 1 0 7.286725 -0.372357 1.242216 48 1 0 5.290535 0.541354 -2.456318 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.442774 0.000000 3 F 8.738539 4.679078 0.000000 4 O 4.530417 4.239856 6.295164 0.000000 5 N 4.971267 3.363361 6.046316 2.987463 0.000000 6 N 2.561292 5.341278 8.681815 3.078814 4.876274 7 N 5.881859 4.488786 6.304675 2.865018 1.348940 8 N 7.040483 4.504932 5.883505 4.817857 2.186587 9 N 9.337157 12.838015 15.725962 9.495514 11.244033 10 C 3.801206 2.864523 5.660959 1.406912 2.463445 11 C 2.835129 3.116676 6.350774 2.386543 3.818307 12 C 3.566324 2.875739 6.369668 2.405973 1.450599 13 C 4.988200 2.363951 4.129154 2.416557 2.827147 14 C 3.955438 4.143632 6.365370 2.813006 5.007528 15 C 1.745174 4.162204 7.819771 2.981188 4.307793 16 C 5.223128 1.351858 3.585104 3.725768 3.281975 17 C 6.217880 3.612197 3.610665 2.754271 3.634675 18 C 2.535437 6.260014 9.941729 4.323440 5.694114 19 C 6.534423 2.337248 2.342458 4.862453 4.317622 20 C 7.371765 4.107577 2.352034 4.143893 4.594262 21 C 5.816087 3.386269 5.776193 4.225178 1.341754 22 C 1.715648 6.010112 10.127949 5.046061 5.828482 23 C 7.478725 3.588643 1.339948 4.991953 4.853497 24 C 3.981709 7.641282 11.095591 5.128006 6.699013 25 C 7.004671 4.998648 6.177492 4.080612 2.086453 26 C 4.699972 8.731036 12.400506 6.496042 7.836802 27 C 4.972673 8.057485 11.022797 4.852281 6.796040 28 C 6.075161 10.006001 13.501584 7.425759 8.882253 29 C 6.290300 9.422173 12.242826 6.033952 7.975914 30 C 6.757071 10.315335 13.429223 7.226355 8.943238 31 C 8.190734 11.714122 14.693939 8.465176 10.205235 32 H 2.790799 2.390523 6.067047 3.303886 4.042868 33 H 3.262986 3.868498 7.410782 2.535774 2.078864 34 H 3.212681 2.281977 6.429284 3.349693 2.061064 35 H 4.399592 4.972908 6.906576 2.505818 5.189965 36 H 4.821537 3.959923 5.431160 3.115839 5.133509 37 H 3.896505 4.680714 7.063489 3.834765 5.915772 38 H 5.154978 4.538450 6.324996 0.973335 2.546566 39 H 6.416588 4.489240 4.495003 2.347149 3.910261 40 H 6.952015 2.580427 2.607898 5.832228 4.986559 41 H 8.324350 5.190476 2.589806 4.773575 5.425177 42 H 5.673701 2.966298 5.831849 4.871992 2.128778 43 H 2.451869 6.816763 11.088004 6.077886 6.625591 44 H 7.960663 5.998190 6.597046 4.684216 3.127171 45 H 4.425994 8.703983 12.638684 6.985518 8.062857 46 H 4.903011 7.433396 10.095726 3.925502 6.128713 47 H 6.776824 10.867891 14.498427 8.465324 9.793035 48 H 7.116342 9.900380 12.361636 6.202720 8.295030 6 7 8 9 10 6 N 0.000000 7 N 5.224982 0.000000 8 N 7.049711 2.254053 0.000000 9 N 7.604678 10.950158 13.042650 0.000000 10 C 3.212811 2.970569 4.412360 10.364133 0.000000 11 C 2.487621 4.469601 5.835004 10.035442 1.555690 12 C 3.590492 2.427263 3.601543 10.450062 1.547689 13 C 4.647615 3.296031 4.152141 11.787192 1.531805 14 C 2.989916 5.402672 6.896560 10.047253 2.546312 15 C 1.295841 4.945086 6.475601 8.859182 2.534055 16 C 5.514556 4.083813 4.243715 12.901019 2.561819 17 C 5.450059 3.622410 4.527867 12.149309 2.550992 18 C 1.380519 6.096060 7.850760 6.853548 4.404213 19 C 6.839857 4.974602 4.703823 14.190697 3.854750 20 C 6.787138 4.591478 4.962862 13.499474 3.842115 21 C 6.101410 2.198841 1.322343 12.509517 3.526303 22 C 2.315467 6.488712 7.943794 7.754012 4.758648 23 C 7.361013 5.161107 5.024652 14.435344 4.321016 24 C 2.460006 6.872744 8.789849 5.378654 5.525790 25 C 6.532313 1.322066 1.355387 12.103072 4.073277 26 C 3.740052 8.065285 9.894913 4.822455 6.813216 27 C 2.839558 6.703041 8.801304 4.823949 5.588449 28 C 4.877683 8.958243 10.876746 3.500225 7.918804 29 C 4.224047 7.749703 9.888903 3.500731 6.888994 30 C 5.069996 8.816354 10.873320 2.586724 7.950719 31 C 6.473822 9.975983 12.058822 1.148864 9.280680 32 H 3.328245 4.935016 5.914905 10.930549 2.141146 33 H 3.033861 2.719971 4.204918 9.479226 2.159171 34 H 3.995432 3.302243 3.914644 11.057342 2.200439 35 H 2.746583 5.335522 7.093228 9.253517 2.808970 36 H 4.029724 5.490782 6.787671 11.007934 2.767734 37 H 3.213619 6.409115 7.849547 10.070417 3.494158 38 H 3.795596 2.055474 4.153743 9.727760 1.936738 39 H 5.211744 3.579394 4.909660 11.434602 2.723665 40 H 7.582991 5.777957 5.185300 15.041547 4.715453 41 H 7.523437 5.206469 5.607858 13.898634 4.717706 42 H 6.400889 3.226226 2.154571 13.066139 3.915976 43 H 3.358243 7.318338 8.670341 7.718174 5.768962 44 H 7.265700 2.101876 2.150594 12.352140 4.911705 45 H 4.093539 8.452476 10.123497 5.627281 7.097724 46 H 2.465219 5.944023 8.103599 5.644240 4.805942 47 H 5.843077 9.912425 11.768417 3.480511 8.899678 48 H 4.859048 7.902708 10.105002 3.480850 7.224229 11 12 13 14 15 11 C 0.000000 12 C 2.543512 0.000000 13 C 2.521055 2.530078 0.000000 14 C 1.530744 3.901781 3.060914 0.000000 15 C 1.507401 2.888316 3.861014 2.489320 0.000000 16 C 3.167889 3.064834 1.393500 3.844117 4.493567 17 C 3.547570 3.661017 1.395460 3.582576 4.887929 18 C 3.670666 4.422644 5.879599 4.268427 2.216308 19 C 4.441585 4.372721 2.449505 4.857480 5.828750 20 C 4.722061 4.816475 2.436655 4.642976 6.143951 21 C 4.798391 2.528274 3.431165 6.003418 5.393053 22 C 3.914221 4.502405 6.160525 4.777504 2.434872 23 C 5.056770 5.074689 2.789211 5.164073 6.512208 24 C 4.938942 5.570443 7.018559 5.308853 3.584810 25 C 5.598818 3.473320 4.012371 6.516044 6.179151 26 C 6.159554 6.712626 8.315323 6.569460 4.720842 27 C 5.221339 5.825989 7.023537 5.354490 4.125247 28 C 7.353748 7.852631 9.420231 7.641680 5.971409 29 C 6.584590 7.107153 8.297333 6.621238 5.510976 30 C 7.535338 8.023874 9.411720 7.663267 6.300478 31 C 8.918919 9.361864 10.720039 8.974534 7.720439 32 H 1.095118 2.808088 2.642488 2.159873 2.117404 33 H 2.858951 1.092783 3.454907 4.187608 2.640877 34 H 2.721719 1.089932 2.897279 4.203969 3.031541 35 H 2.159676 4.169757 3.512423 1.090451 2.734894 36 H 2.170115 4.239425 2.691684 1.092360 3.443184 37 H 2.162457 4.697599 4.010432 1.092029 2.723166 38 H 3.226684 2.447672 2.689365 3.764455 3.747378 39 H 3.732733 3.916614 2.133013 3.573902 4.906642 40 H 5.160186 5.044512 3.426019 5.650123 6.479470 41 H 5.602945 5.736030 3.423530 5.338741 6.998278 42 H 4.941892 2.861248 3.750321 6.230068 5.527661 43 H 4.949123 5.359811 7.157008 5.826542 3.494476 44 H 6.458560 4.456385 4.800242 7.243439 7.036974 45 H 6.336034 6.880303 8.581786 6.867499 4.840813 46 H 4.574409 5.220002 6.172427 4.607239 3.723373 47 H 8.291990 8.759338 10.408027 8.612699 6.867246 48 H 7.055365 7.546737 8.549029 6.958706 6.148335 16 17 18 19 20 16 C 0.000000 17 C 2.373096 0.000000 18 C 6.633403 6.766886 0.000000 19 C 1.383835 2.789405 7.990723 0.000000 20 C 2.755851 1.392027 8.106173 2.427808 0.000000 21 C 3.401406 4.186064 6.867614 4.128893 4.805925 22 C 6.650358 7.245628 1.368316 8.005948 8.519828 23 C 2.362508 2.386246 8.616613 1.386723 1.385422 24 C 7.909751 7.744773 1.475063 9.256966 9.115840 25 C 4.535350 4.157352 7.381526 5.132850 4.790377 26 C 9.124169 9.105068 2.508344 10.485843 10.472288 27 C 8.097943 7.514651 2.483846 9.393712 8.886589 28 C 10.319788 10.098825 3.779053 11.672786 11.477360 29 C 9.421106 8.685631 3.763275 10.698513 10.044886 30 C 10.452429 9.911271 4.266847 11.769047 11.283831 31 C 11.806194 11.136613 5.704691 13.107320 12.497764 32 H 2.766035 3.844607 4.315263 3.985289 4.809245 33 H 4.122943 4.470817 3.656596 5.449134 5.722492 34 H 2.941779 4.210058 4.677750 4.229865 5.209928 35 H 4.555290 3.776676 4.066694 5.572276 4.936847 36 H 3.386025 2.955791 5.333770 4.161202 3.801805 37 H 4.576871 4.587870 4.290411 5.534244 5.539056 38 H 3.965276 2.857069 4.912938 5.016172 4.171164 39 H 3.354542 1.083655 6.545783 3.873018 2.148836 40 H 2.153662 3.872015 8.655601 1.082655 3.413030 41 H 3.838873 2.167469 8.869233 3.400128 1.083191 42 H 3.332649 4.692372 7.093102 3.994653 5.203308 43 H 7.565709 8.280502 2.213380 8.912786 9.543128 44 H 5.410207 4.677757 8.122159 5.880345 5.194417 45 H 9.247531 9.496954 2.735810 10.612792 10.839241 46 H 7.329048 6.549526 2.671905 8.579654 7.910181 47 H 11.255896 11.132254 4.655720 12.617962 12.509607 48 H 9.760669 8.769652 4.633413 10.982181 10.093778 21 22 23 24 25 21 C 0.000000 22 C 6.833500 0.000000 23 C 4.757184 8.824733 0.000000 24 C 7.932551 2.537239 9.767553 0.000000 25 C 2.090775 7.697096 5.221584 8.159980 0.000000 26 C 9.011530 3.023498 11.071185 1.401224 9.319415 27 C 8.103654 3.767205 9.712499 1.400754 7.984277 28 C 10.088513 4.405482 12.173355 2.421831 10.193985 29 C 9.284046 4.948697 10.946889 2.421698 8.985044 30 C 10.211019 5.204355 12.116711 2.791930 10.041398 31 C 11.473494 6.618083 13.393376 4.229790 11.160390 32 H 4.771159 4.231440 4.837321 5.696807 5.926121 33 H 3.246587 3.812919 6.102370 4.689612 3.887758 34 H 2.643426 4.440301 5.188486 5.969352 4.134347 35 H 6.320461 4.866937 5.698907 4.856436 6.510056 36 H 5.985155 5.799257 4.305013 6.371311 6.461217 37 H 6.875984 4.680843 5.931326 5.328862 7.536135 38 H 3.770980 5.616264 5.062155 5.617465 3.252434 39 H 4.681236 7.214984 3.372755 7.352387 4.242172 40 H 4.580669 8.522758 2.162814 9.985779 5.830818 41 H 5.642999 9.387551 2.141176 9.780404 5.305396 42 H 1.081180 6.858231 4.880226 8.272330 3.151691 43 H 7.552479 1.079867 9.795142 2.942258 8.481952 44 H 3.134988 8.546368 5.756236 8.771905 1.080450 45 H 9.152222 2.727455 11.316646 2.161804 9.681682 46 H 7.462810 4.030481 8.801195 2.146216 7.228944 47 H 10.960498 5.069731 13.168238 3.406367 11.127550 48 H 9.617074 5.891083 11.098611 3.406498 9.094227 26 27 28 29 30 26 C 0.000000 27 C 2.416403 0.000000 28 C 1.385708 2.791311 0.000000 29 C 2.790469 1.386779 2.428153 0.000000 30 C 2.407529 2.408028 1.400187 1.399138 0.000000 31 C 3.721544 3.722675 2.455472 2.455473 1.437860 32 H 6.806841 6.149207 8.076144 7.528146 8.390470 33 H 5.785682 4.973570 6.885900 6.217163 7.070652 34 H 6.997426 6.440035 8.230371 7.761000 8.566063 35 H 6.180167 4.648617 7.118611 5.831855 6.968577 36 H 7.650717 6.338237 8.706037 7.572963 8.671319 37 H 6.464918 5.523929 7.556084 6.764471 7.685758 38 H 6.953187 5.264780 7.815739 6.353828 7.554242 39 H 8.742570 6.943190 9.628336 8.022173 9.307756 40 H 11.156529 10.229232 12.391895 11.560925 12.576424 41 H 11.161470 9.420563 12.092756 10.499751 11.791475 42 H 9.282194 8.604129 10.438914 9.839443 10.691291 43 H 2.916686 4.305442 4.248082 5.303907 5.278898 44 H 9.937542 8.452693 10.711123 9.344442 10.439004 45 H 1.084561 3.403864 2.134024 3.874907 3.386261 46 H 3.394079 1.083579 3.874803 2.149068 3.394967 47 H 2.149447 3.875385 1.084110 3.408709 2.156476 48 H 3.874645 2.150666 3.408601 1.084207 2.155025 31 32 33 34 35 31 C 0.000000 32 H 9.799365 0.000000 33 H 8.396387 3.330522 0.000000 34 H 9.944837 2.563766 1.782816 0.000000 35 H 8.216570 3.061726 4.264443 4.697760 0.000000 36 H 9.954841 2.504347 4.745749 4.523187 1.777706 37 H 8.997487 2.488854 4.908190 4.832385 1.774783 38 H 8.734600 4.038604 2.563197 3.505205 3.447867 39 H 10.464374 4.297973 4.512700 4.669927 3.444244 40 H 13.941214 4.520815 6.127636 4.696387 6.458946 41 H 12.941233 5.783246 6.577288 6.217508 5.487992 42 H 12.000546 4.679164 3.638091 2.535560 6.705997 43 H 6.621039 5.167882 4.627624 5.201917 5.929588 44 H 11.469809 6.866449 4.777087 5.186099 7.124463 45 H 4.587328 6.828945 5.987043 6.999017 6.639326 46 H 4.601618 5.586517 4.474237 5.942365 3.802194 47 H 2.673533 8.952806 7.778909 9.069330 8.135358 48 H 2.673040 8.063447 6.705844 8.303043 6.057242 36 37 38 39 40 36 H 0.000000 37 H 1.774220 0.000000 38 H 3.961019 4.799570 0.000000 39 H 3.088373 4.628471 2.395434 0.000000 40 H 4.982046 6.204308 5.991510 4.955608 0.000000 41 H 4.457628 6.227879 4.731088 2.502831 4.297045 42 H 6.205904 6.992079 4.581714 5.345109 4.209230 43 H 6.844020 5.658549 6.593915 8.269735 9.363457 44 H 7.147967 8.297399 3.770127 4.604473 6.606867 45 H 7.954779 6.670126 7.471744 9.246638 11.195647 46 H 5.516604 4.927416 4.347843 5.921514 9.466686 47 H 9.688701 8.464798 8.848652 10.687878 13.300019 48 H 7.824746 7.183898 6.449082 8.000967 11.901134 41 42 43 44 45 41 H 0.000000 42 H 6.126508 0.000000 43 H 10.429720 7.508958 0.000000 44 H 5.510130 4.167958 9.334337 0.000000 45 H 11.600171 9.301327 2.266037 10.378933 0.000000 46 H 8.398340 8.029638 4.774472 7.666425 4.294824 47 H 13.146062 11.264470 4.704342 11.654782 2.461839 48 H 10.443888 10.262486 6.324113 9.339672 4.959050 46 47 48 46 H 0.000000 47 H 4.958896 0.000000 48 H 2.485690 4.301023 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2893781 0.0617648 0.0598739 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3108.1857792658 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : TetraHydroFuran, Eps= 7.425700 Eps(inf)= 1.974025 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-44069.chk" B after Tr= -0.000429 -0.000141 0.000226 Rot= 1.000000 0.000005 0.000012 0.000010 Ang= 0.00 deg. ExpMin= 1.17D-01 ExpMax= 2.19D+04 ExpMxC= 3.30D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 1009 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 1009 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= 41381388. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 1667. Iteration 1 A*A^-1 deviation from orthogonality is 2.22D-15 for 3608 846. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 232. Iteration 1 A^-1*A deviation from orthogonality is 3.63D-15 for 2629 2174. Error on total polarization charges = 0.00945 SCF Done: E(RM062X) = -1794.87981411 A.U. after 10 cycles NFock= 10 Conv=0.79D-08 -V/T= 2.0070 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000020261 -0.000009809 -0.000005567 2 9 0.000000125 -0.000004290 -0.000000876 3 9 -0.000002015 0.000001443 -0.000000040 4 8 0.000001466 0.000003858 0.000000340 5 7 0.000027505 0.000027193 0.000033706 6 7 -0.000002217 -0.000001055 0.000004538 7 7 -0.000007268 -0.000004494 0.000000088 8 7 -0.000002755 -0.000001765 0.000002445 9 7 0.020418393 0.005846872 -0.009564758 10 6 0.000005848 -0.000003438 -0.000004376 11 6 0.000004065 0.000002318 -0.000001671 12 6 -0.000003130 -0.000016274 -0.000011077 13 6 -0.000005010 0.000019354 0.000010528 14 6 0.000007980 0.000003046 -0.000002530 15 6 -0.000014272 -0.000019973 0.000022458 16 6 -0.000000741 0.000006392 0.000001495 17 6 0.000001965 -0.000011485 -0.000001655 18 6 -0.000003242 -0.000019774 0.000021206 19 6 -0.000000097 -0.000002083 -0.000000415 20 6 -0.000001341 0.000003745 0.000001041 21 6 -0.000013980 -0.000018678 -0.000013026 22 6 0.000002580 0.000021359 -0.000014537 23 6 0.000001684 -0.000000680 0.000000188 24 6 0.000055925 0.000016053 -0.000029765 25 6 -0.000001646 -0.000000779 0.000004133 26 6 -0.000093553 -0.000022989 -0.000001578 27 6 -0.000059619 -0.000019077 0.000067480 28 6 0.000006928 0.000079827 -0.000238966 29 6 0.000211378 -0.000011569 0.000139076 30 6 -0.000510714 -0.000144889 0.000234000 31 6 -0.019980776 -0.005715619 0.009358315 32 1 -0.000014902 -0.000000834 -0.000014169 33 1 -0.000000903 0.000000985 0.000000017 34 1 0.000005801 -0.000004875 0.000001187 35 1 -0.000004097 0.000004165 -0.000004112 36 1 -0.000001441 -0.000003355 -0.000000346 37 1 0.000004635 0.000002184 -0.000004282 38 1 -0.000007185 -0.000002041 -0.000003307 39 1 -0.000000069 0.000002522 0.000000949 40 1 -0.000000096 0.000000020 0.000000094 41 1 -0.000000439 0.000001745 0.000000404 42 1 0.000006829 0.000004260 0.000009226 43 1 0.000000771 -0.000005028 -0.000005137 44 1 -0.000000420 0.000001169 0.000005857 45 1 -0.000010417 -0.000006292 0.000003798 46 1 -0.000007863 -0.000000799 0.000005099 47 1 0.000006132 -0.000002889 0.000000469 48 1 0.000000460 0.000006321 -0.000005947 ------------------------------------------------------------------- Cartesian Forces: Max 0.020418393 RMS 0.002716404 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.023292778 RMS 0.001445034 Search for a local minimum. Step number 138 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 63 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 -1 0 0 0 -1 0 0 -1 0 -1 ITU= -1 0 0 -1 0 -1 0 0 -1 -1 0 -1 0 0 -1 -1 0 0 -1 0 Use linear search instead of GDIIS. Skip linear search -- no minimum in search direction. Steepest descent instead of Quadratic search. Steepest descent step scaled to max of 0.05000. Iteration 1 RMS(Cart)= 0.00313654 RMS(Int)= 0.00000013 Iteration 2 RMS(Cart)= 0.00000035 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29790 -0.00001 0.00000 -0.00003 -0.00003 3.29788 R2 3.24210 0.00002 0.00000 0.00005 0.00005 3.24215 R3 2.55464 -0.00000 0.00000 -0.00000 -0.00000 2.55464 R4 2.53213 0.00000 0.00000 0.00000 0.00000 2.53214 R5 2.65868 0.00000 0.00000 0.00000 0.00000 2.65868 R6 1.83934 -0.00000 0.00000 -0.00000 -0.00000 1.83933 R7 2.54913 -0.00000 0.00000 -0.00000 -0.00000 2.54913 R8 2.74124 0.00000 0.00000 0.00001 0.00001 2.74124 R9 2.53555 -0.00000 0.00000 -0.00000 -0.00000 2.53555 R10 2.44878 0.00001 0.00000 0.00003 0.00003 2.44881 R11 2.60880 0.00001 0.00000 0.00002 0.00002 2.60883 R12 2.49834 0.00000 0.00000 0.00000 0.00000 2.49834 R13 2.49887 0.00000 0.00000 0.00000 0.00000 2.49887 R14 2.56131 -0.00000 0.00000 -0.00000 -0.00000 2.56131 R15 2.17104 0.02329 0.00000 0.05000 0.05000 2.22104 R16 2.93983 0.00000 0.00000 0.00000 0.00000 2.93983 R17 2.92471 -0.00000 0.00000 -0.00000 -0.00000 2.92471 R18 2.89469 0.00000 0.00000 0.00000 0.00000 2.89469 R19 2.89269 -0.00000 0.00000 -0.00000 -0.00000 2.89269 R20 2.84858 0.00000 0.00000 0.00001 0.00001 2.84858 R21 2.06947 0.00000 0.00000 0.00000 0.00000 2.06947 R22 2.06506 -0.00000 0.00000 -0.00000 -0.00000 2.06506 R23 2.05967 -0.00000 0.00000 -0.00000 -0.00000 2.05967 R24 2.63333 0.00000 0.00000 0.00000 0.00000 2.63333 R25 2.63704 -0.00000 0.00000 -0.00000 -0.00000 2.63704 R26 2.06065 -0.00000 0.00000 -0.00000 -0.00000 2.06065 R27 2.06426 0.00000 0.00000 0.00000 0.00000 2.06426 R28 2.06364 0.00000 0.00000 0.00000 0.00000 2.06364 R29 2.61507 0.00000 0.00000 0.00000 0.00000 2.61507 R30 2.63055 0.00000 0.00000 0.00000 0.00000 2.63055 R31 2.04781 0.00000 0.00000 0.00000 0.00000 2.04781 R32 2.58574 -0.00001 0.00000 -0.00002 -0.00002 2.58573 R33 2.78746 0.00004 0.00000 0.00010 0.00010 2.78756 R34 2.62053 -0.00000 0.00000 -0.00000 -0.00000 2.62053 R35 2.04592 0.00000 0.00000 0.00000 0.00000 2.04592 R36 2.61807 -0.00000 0.00000 -0.00000 -0.00000 2.61807 R37 2.04693 0.00000 0.00000 0.00000 0.00000 2.04693 R38 2.04313 -0.00000 0.00000 -0.00000 -0.00000 2.04313 R39 2.04065 -0.00000 0.00000 -0.00001 -0.00001 2.04065 R40 2.64793 -0.00007 0.00000 -0.00015 -0.00015 2.64778 R41 2.64704 -0.00007 0.00000 -0.00015 -0.00015 2.64690 R42 2.04175 0.00000 0.00000 0.00000 0.00000 2.04175 R43 2.61861 0.00009 0.00000 0.00019 0.00019 2.61880 R44 2.04952 0.00001 0.00000 0.00002 0.00002 2.04954 R45 2.62063 0.00009 0.00000 0.00019 0.00019 2.62082 R46 2.04767 0.00000 0.00000 0.00001 0.00001 2.04768 R47 2.64597 -0.00017 0.00000 -0.00037 -0.00037 2.64560 R48 2.04867 0.00001 0.00000 0.00001 0.00001 2.04868 R49 2.64399 -0.00018 0.00000 -0.00038 -0.00038 2.64361 R50 2.04885 0.00001 0.00000 0.00001 0.00001 2.04887 R51 2.71716 0.00050 0.00000 0.00107 0.00107 2.71824 A1 1.56070 -0.00000 0.00000 -0.00001 -0.00001 1.56069 A2 1.87646 -0.00000 0.00000 -0.00000 -0.00000 1.87646 A3 2.09763 0.00000 0.00000 0.00000 0.00000 2.09763 A4 1.91307 -0.00000 0.00000 -0.00000 -0.00000 1.91307 A5 2.26406 -0.00000 0.00000 -0.00000 -0.00000 2.26406 A6 1.95076 0.00001 0.00000 0.00003 0.00003 1.95079 A7 1.79293 0.00000 0.00000 0.00000 0.00000 1.79293 A8 1.79177 -0.00000 0.00000 -0.00000 -0.00000 1.79177 A9 1.87137 0.00000 0.00000 0.00000 0.00000 1.87137 A10 1.90147 0.00000 0.00000 0.00000 0.00000 1.90147 A11 1.92969 -0.00000 0.00000 -0.00000 -0.00000 1.92969 A12 1.92140 -0.00000 0.00000 -0.00000 -0.00000 1.92140 A13 1.91073 -0.00000 0.00000 -0.00000 -0.00000 1.91073 A14 1.92837 0.00000 0.00000 0.00000 0.00000 1.92837 A15 1.94036 -0.00000 0.00000 -0.00000 -0.00000 1.94036 A16 1.94835 0.00000 0.00000 0.00000 0.00000 1.94835 A17 1.85795 -0.00000 0.00000 -0.00000 -0.00000 1.85795 A18 1.92053 0.00000 0.00000 0.00000 0.00000 1.92053 A19 1.91223 -0.00000 0.00000 -0.00000 -0.00000 1.91222 A20 1.88229 -0.00000 0.00000 -0.00000 -0.00000 1.88229 A21 1.92776 0.00000 0.00000 0.00000 0.00000 1.92776 A22 1.89944 0.00000 0.00000 0.00000 0.00000 1.89944 A23 1.87786 -0.00000 0.00000 -0.00000 -0.00000 1.87786 A24 1.89343 -0.00000 0.00000 -0.00000 -0.00000 1.89343 A25 1.95311 0.00000 0.00000 0.00000 0.00000 1.95311 A26 1.91164 -0.00000 0.00000 -0.00000 -0.00000 1.91164 A27 2.13272 0.00000 0.00000 0.00000 0.00000 2.13272 A28 2.11512 -0.00000 0.00000 -0.00000 -0.00000 2.11511 A29 2.03535 -0.00000 0.00000 -0.00000 -0.00000 2.03535 A30 1.91672 -0.00000 0.00000 -0.00000 -0.00000 1.91672 A31 1.92916 0.00000 0.00000 0.00000 0.00000 1.92916 A32 1.91893 -0.00000 0.00000 -0.00000 -0.00000 1.91893 A33 1.90343 -0.00000 0.00000 -0.00000 -0.00000 1.90343 A34 1.89924 0.00000 0.00000 0.00000 0.00000 1.89924 A35 1.89592 -0.00000 0.00000 -0.00000 -0.00000 1.89592 A36 1.98864 -0.00000 0.00000 -0.00001 -0.00001 1.98864 A37 2.11413 0.00000 0.00000 0.00000 0.00000 2.11413 A38 2.18041 0.00000 0.00000 0.00001 0.00001 2.18042 A39 2.07461 0.00000 0.00000 0.00000 0.00000 2.07461 A40 2.04853 -0.00000 0.00000 -0.00000 -0.00000 2.04853 A41 2.16001 0.00000 0.00000 0.00000 0.00000 2.16001 A42 2.12733 0.00000 0.00000 0.00000 0.00000 2.12733 A43 2.06259 -0.00000 0.00000 -0.00000 -0.00000 2.06258 A44 2.09324 0.00000 0.00000 0.00000 0.00000 2.09324 A45 2.00322 -0.00002 0.00000 -0.00004 -0.00004 2.00319 A46 2.07568 0.00001 0.00000 0.00003 0.00003 2.07570 A47 2.20426 0.00001 0.00000 0.00001 0.00001 2.20427 A48 2.04234 0.00000 0.00000 0.00000 0.00000 2.04234 A49 2.11490 -0.00000 0.00000 -0.00000 -0.00000 2.11490 A50 2.12594 -0.00000 0.00000 -0.00000 -0.00000 2.12594 A51 2.06721 0.00000 0.00000 0.00000 0.00000 2.06721 A52 2.12494 0.00000 0.00000 0.00000 0.00000 2.12494 A53 2.09104 -0.00000 0.00000 -0.00000 -0.00000 2.09104 A54 1.92545 0.00000 0.00000 0.00000 0.00000 1.92545 A55 2.13948 -0.00000 0.00000 -0.00000 -0.00000 2.13948 A56 2.21824 -0.00000 0.00000 -0.00000 -0.00000 2.21824 A57 1.92142 0.00001 0.00000 0.00002 0.00002 1.92145 A58 2.10987 -0.00000 0.00000 -0.00001 -0.00001 2.10986 A59 2.25186 -0.00001 0.00000 -0.00002 -0.00002 2.25184 A60 2.06681 0.00000 0.00000 0.00000 0.00000 2.06681 A61 2.08225 0.00000 0.00000 0.00000 0.00000 2.08225 A62 2.13413 -0.00000 0.00000 -0.00000 -0.00000 2.13413 A63 2.11849 0.00002 0.00000 0.00004 0.00004 2.11853 A64 2.08474 0.00003 0.00000 0.00007 0.00007 2.08481 A65 2.07995 -0.00005 0.00000 -0.00011 -0.00011 2.07984 A66 2.00136 -0.00000 0.00000 -0.00000 -0.00000 2.00136 A67 2.12467 0.00000 0.00000 0.00000 0.00000 2.12467 A68 2.15715 0.00000 0.00000 0.00000 0.00000 2.15715 A69 2.10632 -0.00001 0.00000 -0.00001 -0.00001 2.10630 A70 2.09971 -0.00001 0.00000 -0.00002 -0.00002 2.09970 A71 2.07708 0.00001 0.00000 0.00003 0.00003 2.07711 A72 2.10537 -0.00001 0.00000 -0.00001 -0.00001 2.10536 A73 2.07629 -0.00001 0.00000 -0.00001 -0.00001 2.07628 A74 2.10152 0.00001 0.00000 0.00003 0.00003 2.10155 A75 2.08704 0.00005 0.00000 0.00011 0.00011 2.08715 A76 2.10302 -0.00003 0.00000 -0.00005 -0.00005 2.10296 A77 2.09311 -0.00003 0.00000 -0.00006 -0.00006 2.09305 A78 2.08773 0.00005 0.00000 0.00011 0.00011 2.08784 A79 2.10331 -0.00003 0.00000 -0.00005 -0.00005 2.10325 A80 2.09215 -0.00003 0.00000 -0.00006 -0.00006 2.09209 A81 2.09993 -0.00004 0.00000 -0.00009 -0.00009 2.09985 A82 2.09099 0.00002 0.00000 0.00005 0.00005 2.09103 A83 2.09226 0.00002 0.00000 0.00004 0.00004 2.09230 A84 3.14138 0.00000 0.00000 0.00000 0.00000 3.14138 A85 3.14156 0.00000 0.00000 0.00000 0.00000 3.14156 D1 0.00637 -0.00000 0.00000 -0.00000 -0.00000 0.00637 D2 -3.13719 0.00000 0.00000 0.00001 0.00001 -3.13718 D3 -0.00627 -0.00000 0.00000 -0.00000 -0.00000 -0.00627 D4 3.12706 -0.00000 0.00000 -0.00000 -0.00000 3.12705 D5 -2.89415 -0.00000 0.00000 -0.00001 -0.00001 -2.89416 D6 -0.81517 -0.00001 0.00000 -0.00001 -0.00001 -0.81518 D7 1.30717 -0.00000 0.00000 -0.00001 -0.00001 1.30716 D8 3.02979 -0.00001 0.00000 -0.00002 -0.00002 3.02977 D9 0.01418 0.00000 0.00000 0.00000 0.00000 0.01419 D10 -1.02161 0.00001 0.00000 0.00002 0.00002 -1.02160 D11 1.05521 0.00001 0.00000 0.00002 0.00002 1.05523 D12 3.12513 0.00001 0.00000 0.00001 0.00001 3.12514 D13 1.96547 -0.00000 0.00000 -0.00001 -0.00001 1.96546 D14 -2.24089 -0.00000 0.00000 -0.00001 -0.00001 -2.24090 D15 -0.17097 -0.00000 0.00000 -0.00001 -0.00001 -0.17098 D16 -0.02002 -0.00000 0.00000 -0.00000 -0.00000 -0.02002 D17 3.12793 0.00000 0.00000 0.00001 0.00001 3.12793 D18 -3.01992 0.00001 0.00000 0.00002 0.00002 -3.01991 D19 0.12802 0.00001 0.00000 0.00003 0.00003 0.12805 D20 -0.00451 0.00000 0.00000 0.00000 0.00000 -0.00451 D21 3.13914 -0.00000 0.00000 -0.00001 -0.00001 3.13913 D22 -0.00054 -0.00000 0.00000 -0.00000 -0.00000 -0.00054 D23 -3.13540 0.00000 0.00000 0.00001 0.00001 -3.13539 D24 -0.00417 -0.00000 0.00000 -0.00000 -0.00000 -0.00417 D25 3.13212 -0.00000 0.00000 -0.00000 -0.00000 3.13211 D26 0.01611 0.00000 0.00000 0.00000 0.00000 0.01612 D27 -3.13219 -0.00000 0.00000 -0.00001 -0.00001 -3.13220 D28 -0.00732 -0.00000 0.00000 -0.00000 -0.00000 -0.00732 D29 3.13969 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1.25923 D48 -3.04193 0.00001 0.00000 0.00001 0.00001 -3.04191 D49 0.10100 0.00001 0.00000 0.00002 0.00002 0.10102 D50 1.18334 0.00001 0.00000 0.00001 0.00001 1.18335 D51 -1.95691 0.00001 0.00000 0.00002 0.00002 -1.95689 D52 -0.93554 0.00001 0.00000 0.00001 0.00001 -0.93552 D53 2.20740 0.00001 0.00000 0.00002 0.00002 2.20742 D54 1.10756 -0.00000 0.00000 -0.00000 -0.00000 1.10756 D55 -0.99334 -0.00000 0.00000 -0.00001 -0.00001 -0.99335 D56 -3.08634 -0.00000 0.00000 -0.00000 -0.00000 -3.08634 D57 -1.06016 -0.00000 0.00000 -0.00001 -0.00001 -1.06016 D58 3.12212 -0.00000 0.00000 -0.00001 -0.00001 3.12212 D59 1.02913 -0.00000 0.00000 -0.00001 -0.00001 1.02912 D60 -3.12684 -0.00000 0.00000 -0.00001 -0.00001 -3.12685 D61 1.05544 -0.00000 0.00000 -0.00001 -0.00001 1.05543 D62 -1.03756 -0.00000 0.00000 -0.00001 -0.00001 -1.03757 D63 1.85879 0.00000 0.00000 0.00001 0.00001 1.85879 D64 -1.28500 0.00001 0.00000 0.00002 0.00002 -1.28498 D65 -2.26131 0.00000 0.00000 0.00001 0.00001 -2.26130 D66 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0.00000 0.00000 -0.00741 D85 0.00528 0.00000 0.00000 0.00000 0.00000 0.00529 D86 -3.12718 0.00000 0.00000 0.00000 0.00000 -3.12718 D87 3.13956 -0.00000 0.00000 -0.00001 -0.00001 3.13955 D88 0.00710 -0.00000 0.00000 -0.00001 -0.00001 0.00709 D89 -2.96510 0.00001 0.00000 0.00002 0.00002 -2.96508 D90 0.17645 0.00001 0.00000 0.00003 0.00003 0.17648 D91 0.18409 0.00001 0.00000 0.00003 0.00003 0.18412 D92 -2.95755 0.00002 0.00000 0.00004 0.00004 -2.95751 D93 3.14091 -0.00000 0.00000 -0.00000 -0.00000 3.14091 D94 -0.00131 -0.00000 0.00000 -0.00000 -0.00000 -0.00131 D95 -0.00253 -0.00000 0.00000 -0.00000 -0.00000 -0.00253 D96 3.13844 -0.00000 0.00000 -0.00000 -0.00000 3.13844 D97 3.14018 -0.00000 0.00000 -0.00000 -0.00000 3.14018 D98 -0.00079 -0.00000 0.00000 -0.00000 -0.00000 -0.00079 D99 -0.00168 -0.00000 0.00000 -0.00000 -0.00000 -0.00168 D100 3.14054 -0.00000 0.00000 -0.00000 -0.00000 3.14054 D101 -3.13375 0.00000 0.00000 0.00001 0.00001 -3.13374 D102 0.02070 0.00000 0.00000 0.00001 0.00001 0.02071 D103 0.00788 -0.00000 0.00000 -0.00000 -0.00000 0.00788 D104 -3.12085 -0.00000 0.00000 -0.00000 -0.00000 -3.12085 D105 3.13538 -0.00000 0.00000 -0.00001 -0.00001 3.13537 D106 -0.00360 -0.00000 0.00000 -0.00000 -0.00000 -0.00360 D107 -0.00625 -0.00000 0.00000 -0.00000 -0.00000 -0.00625 D108 3.13795 0.00000 0.00000 0.00000 0.00000 3.13795 D109 -0.00426 0.00000 0.00000 0.00000 0.00000 -0.00425 D110 -3.13948 0.00000 0.00000 0.00000 0.00000 -3.13948 D111 3.12464 0.00000 0.00000 0.00000 0.00000 3.12464 D112 -0.01058 0.00000 0.00000 0.00000 0.00000 -0.01058 D113 0.00103 0.00000 0.00000 0.00000 0.00000 0.00103 D114 -3.13901 0.00000 0.00000 0.00000 0.00000 -3.13901 D115 3.13998 -0.00000 0.00000 -0.00000 -0.00000 3.13997 D116 -0.00007 -0.00000 0.00000 -0.00000 -0.00000 -0.00007 D117 -0.00108 -0.00000 0.00000 -0.00000 -0.00000 -0.00108 D118 -3.13960 -0.00000 0.00000 -0.00000 -0.00000 -3.13960 D119 3.13418 -0.00000 0.00000 -0.00000 -0.00000 3.13418 D120 -0.00434 -0.00000 0.00000 -0.00000 -0.00000 -0.00434 D121 0.00268 -0.00000 0.00000 -0.00000 -0.00000 0.00268 D122 3.14120 0.00000 0.00000 0.00000 0.00000 3.14120 D123 -3.14045 -0.00000 0.00000 -0.00000 -0.00000 -3.14045 D124 -0.00193 -0.00000 0.00000 -0.00000 -0.00000 -0.00193 Item Value Threshold Converged? Maximum Force 0.023293 0.000002 NO RMS Force 0.001445 0.000001 NO Maximum Displacement 0.044378 0.000006 NO RMS Displacement 0.003137 0.000004 NO Predicted change in Energy=-7.326443D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.754564 -1.550256 2.613547 2 9 0 -3.556385 -0.924428 1.740520 3 9 0 -6.938854 -0.986379 -1.491948 4 8 0 -0.784006 0.307350 -1.221416 5 7 0 -2.203302 2.003396 0.787070 6 7 0 1.568413 -1.038370 0.239561 7 7 0 -1.992814 2.743729 -0.320739 8 7 0 -3.828443 3.466199 0.769792 9 7 0 8.710253 0.781907 -1.740544 10 6 0 -1.506941 -0.179752 -0.117105 11 6 0 -0.867868 -1.538863 0.288576 12 6 0 -1.387698 0.832436 1.047626 13 6 0 -2.976666 -0.397478 -0.489843 14 6 0 -0.780708 -2.488246 -0.909025 15 6 0 0.497512 -1.350722 0.898993 16 6 0 -3.935220 -0.764275 0.452749 17 6 0 -3.420487 -0.237249 -1.803105 18 6 0 2.667456 -0.932519 1.068274 19 6 0 -5.270552 -0.968288 0.152303 20 6 0 -4.752134 -0.432934 -2.158301 21 6 0 -3.306692 2.436902 1.415485 22 6 0 2.413256 -1.172320 2.391205 23 6 0 -5.652407 -0.795172 -1.169521 24 6 0 3.972289 -0.574481 0.480755 25 6 0 -2.991209 3.609689 -0.286391 26 6 0 5.155431 -0.655719 1.226930 27 6 0 4.033191 -0.143948 -0.850721 28 6 0 6.372375 -0.306888 0.663167 29 6 0 5.245961 0.205772 -1.425452 30 6 0 6.418983 0.126123 -0.667361 31 6 0 7.679879 0.487036 -1.258087 32 1 0 -1.520636 -1.972504 1.053516 33 1 0 -0.343067 1.141916 1.132134 34 1 0 -1.718571 0.404386 1.993801 35 1 0 -0.119615 -2.067291 -1.667204 36 1 0 -1.769490 -2.645910 -1.345722 37 1 0 -0.381950 -3.453767 -0.590765 38 1 0 -1.022166 1.243947 -1.337362 39 1 0 -2.694428 0.039539 -2.558441 40 1 0 -5.981125 -1.248712 0.919499 41 1 0 -5.093919 -0.309545 -3.178722 42 1 0 -3.676384 1.981468 2.323702 43 1 0 3.092008 -1.141044 3.230505 44 1 0 -3.111725 4.368497 -1.046034 45 1 0 5.132150 -1.005062 2.253433 46 1 0 3.116630 -0.085618 -1.425756 47 1 0 7.286181 -0.372794 1.242758 48 1 0 5.290528 0.541059 -2.455557 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.442760 0.000000 3 F 8.738519 4.679079 0.000000 4 O 4.530434 4.239862 6.295163 0.000000 5 N 4.971260 3.363340 6.046332 2.987472 0.000000 6 N 2.561286 5.341294 8.681844 3.078845 4.876263 7 N 5.881872 4.488755 6.304661 2.865027 1.348940 8 N 7.040469 4.504878 5.883500 4.817866 2.186590 9 N 9.364298 12.864673 15.750657 9.520276 11.268831 10 C 3.801203 2.864531 5.660964 1.406913 2.463450 11 C 2.835120 3.116697 6.350777 2.386547 3.818308 12 C 3.566317 2.875740 6.369682 2.405974 1.450602 13 C 4.988186 2.363952 4.129158 2.416556 2.827154 14 C 3.955427 4.143670 6.365388 2.812997 5.007530 15 C 1.745161 4.162208 7.819774 2.981211 4.307787 16 C 5.223110 1.351858 3.585107 3.725769 3.281968 17 C 6.217865 3.612196 3.610667 2.754266 3.634699 18 C 2.535473 6.260047 9.941772 4.323488 5.694116 19 C 6.534403 2.337247 2.342460 4.862453 4.317622 20 C 7.371747 4.107577 2.352035 4.143889 4.594286 21 C 5.816062 3.386227 5.776212 4.225185 1.341754 22 C 1.715673 6.010113 10.127952 5.046081 5.828467 23 C 7.478705 3.588643 1.339950 4.991951 4.853510 24 C 3.981795 7.641362 11.095686 5.128094 6.699044 25 C 7.004676 4.998600 6.177468 4.080621 2.086455 26 C 4.700057 8.731078 12.400539 6.496061 7.836793 27 C 4.972751 8.057627 11.023005 4.852471 6.796123 28 C 6.075339 10.006115 13.501669 7.425815 8.882286 29 C 6.290453 9.422422 12.243176 6.034273 7.976103 30 C 6.757236 10.315499 13.429423 7.226539 8.943339 31 C 8.191465 11.714842 14.694659 8.465872 10.205846 32 H 2.790792 2.390547 6.067035 3.303888 4.042872 33 H 3.262999 3.868504 7.410793 2.535770 2.078868 34 H 3.212648 2.281986 6.429310 3.349693 2.061066 35 H 4.399584 4.972938 6.906598 2.505805 5.189962 36 H 4.821527 3.959974 5.431183 3.115827 5.133522 37 H 3.896489 4.680757 7.063506 3.834757 5.915773 38 H 5.154999 4.538444 6.324986 0.973334 2.546578 39 H 6.416576 4.489240 4.495005 2.347141 3.910293 40 H 6.951995 2.580426 2.607899 5.832229 4.986551 41 H 8.324332 5.190476 2.589806 4.773569 5.425208 42 H 5.673657 2.966265 5.831895 4.872000 2.128776 43 H 2.451884 6.816752 11.087996 6.077905 6.625570 44 H 7.960676 5.998138 6.597004 4.684224 3.127172 45 H 4.426080 8.704036 12.638725 6.985549 8.062871 46 H 4.903110 7.433575 10.095965 3.925702 6.128805 47 H 6.776983 10.867995 14.498508 8.465381 9.793070 48 H 7.116487 9.900636 12.362014 6.203039 8.295212 6 7 8 9 10 6 N 0.000000 7 N 5.224992 0.000000 8 N 7.049705 2.254053 0.000000 9 N 7.631521 10.973616 13.066220 0.000000 10 C 3.212824 2.970569 4.412359 10.389966 0.000000 11 C 2.487642 4.469604 5.834999 10.061993 1.555691 12 C 3.590470 2.427268 3.601546 10.475927 1.547689 13 C 4.647636 3.296020 4.152132 11.812675 1.531806 14 C 2.989944 5.402670 6.896559 10.072918 2.546310 15 C 1.295856 4.945098 6.475593 8.886191 2.534059 16 C 5.514576 4.083787 4.243681 12.927072 2.561823 17 C 5.450083 3.622415 4.527886 12.173638 2.550992 18 C 1.380531 6.096087 7.850766 6.880706 4.404246 19 C 6.839880 4.974576 4.703790 14.216503 3.854755 20 C 6.787165 4.591478 4.962879 13.523544 3.842116 21 C 6.101390 2.198838 1.322344 12.534213 3.526303 22 C 2.315442 6.488723 7.943780 7.780908 4.758651 23 C 7.361039 5.161092 5.024646 14.460264 4.321019 24 C 2.460079 6.872799 8.789883 5.405762 5.525867 25 C 6.532322 1.322066 1.355386 12.125805 4.073275 26 C 3.740056 8.065292 9.894907 4.848653 6.813236 27 C 2.839690 6.703156 8.801393 4.850144 5.588608 28 C 4.877762 8.958277 10.876776 3.525476 7.918877 29 C 4.224277 7.749934 9.889100 3.525980 6.889274 30 C 5.070166 8.816481 10.873419 2.613751 7.950887 31 C 6.474553 9.976587 12.059403 1.175323 9.281386 32 H 3.328265 4.935016 5.914894 10.957401 2.141145 33 H 3.033824 2.719984 4.204929 9.504972 2.159169 34 H 3.995393 3.302246 3.914646 11.083692 2.200439 35 H 2.746611 5.335518 7.093227 9.278463 2.808965 36 H 4.029753 5.490781 6.787677 11.033170 2.767737 37 H 3.213643 6.409115 7.849544 10.096093 3.494156 38 H 3.795623 2.055487 4.153757 9.751718 1.936737 39 H 5.211767 3.579416 4.909697 11.458046 2.723662 40 H 7.583013 5.777924 5.185252 15.067708 4.715458 41 H 7.523464 5.206477 5.607891 13.921738 4.717707 42 H 6.400856 3.226223 2.154572 13.091441 3.915979 43 H 3.358218 7.318347 8.670319 7.744273 5.768961 44 H 7.265717 2.101877 2.150594 12.373566 4.911701 45 H 4.093533 8.452509 10.123517 5.652250 7.097755 46 H 2.465359 5.944131 8.103695 5.669243 4.806125 47 H 5.843139 9.912466 11.768451 3.501630 8.899747 48 H 4.859259 7.902929 10.105195 3.501967 7.224508 11 12 13 14 15 11 C 0.000000 12 C 2.543508 0.000000 13 C 2.521056 2.530083 0.000000 14 C 1.530743 3.901775 3.060924 0.000000 15 C 1.507404 2.888301 3.861017 2.489324 0.000000 16 C 3.167899 3.064838 1.393501 3.844144 4.493569 17 C 3.547562 3.661027 1.395459 3.582569 4.887931 18 C 3.670708 4.422643 5.879636 4.268470 2.216351 19 C 4.441593 4.372730 2.449507 4.857508 5.828752 20 C 4.722055 4.816488 2.436656 4.642975 6.143953 21 C 4.798384 2.528275 3.431166 6.003418 5.393035 22 C 3.914227 4.502388 6.160526 4.777509 2.434872 23 C 5.056771 5.074701 2.789213 5.164088 6.512210 24 C 4.939037 5.570477 7.018644 5.308952 3.584906 25 C 5.598817 3.473325 4.012355 6.516042 6.179157 26 C 6.159593 6.712622 8.315348 6.569491 4.720888 27 C 5.221510 5.826069 7.023718 5.354695 4.125389 28 C 7.353856 7.852681 9.420309 7.641775 5.971535 29 C 6.584873 7.107338 8.297643 6.621569 5.511215 30 C 7.535528 8.023984 9.411902 7.663477 6.300663 31 C 8.919665 9.362509 10.720752 8.975282 7.721188 32 H 1.095118 2.808095 2.642478 2.159873 2.117406 33 H 2.858947 1.092782 3.454908 4.187593 2.640865 34 H 2.721710 1.089932 2.897288 4.203963 3.031507 35 H 2.159675 4.169742 3.512434 1.090451 2.734901 36 H 2.170117 4.239430 2.691700 1.092361 3.443190 37 H 2.162456 4.697593 4.010441 1.092029 2.723165 38 H 3.226687 2.447677 2.689356 3.764444 3.747400 39 H 3.732717 3.916624 2.133012 3.573876 4.906643 40 H 5.160198 5.044518 3.426021 5.650158 6.479472 41 H 5.602936 5.736045 3.423531 5.338731 6.998279 42 H 4.941885 2.861246 3.750336 6.230073 5.527630 43 H 4.949123 5.359790 7.157002 5.826542 3.494470 44 H 6.458558 4.456390 4.800220 7.243434 7.036986 45 H 6.336073 6.880319 8.581819 6.867523 4.840854 46 H 4.574612 5.220097 6.172637 4.607480 3.723537 47 H 8.292086 8.759385 10.408100 8.612782 6.867354 48 H 7.055649 7.546913 8.549350 6.959049 6.148565 16 17 18 19 20 16 C 0.000000 17 C 2.373095 0.000000 18 C 6.633439 6.766925 0.000000 19 C 1.383836 2.789404 7.990761 0.000000 20 C 2.755851 1.392027 8.106213 2.427807 0.000000 21 C 3.401389 4.186090 6.867606 4.128885 4.805955 22 C 6.650358 7.245630 1.368308 8.005949 8.519830 23 C 2.362509 2.386246 8.616653 1.386723 1.385421 24 C 7.909835 7.744862 1.475113 9.257055 9.115932 25 C 4.535311 4.157359 7.381549 5.132809 4.790376 26 C 9.124203 9.105087 2.508348 10.485878 10.472310 27 C 8.098112 7.514856 2.483872 9.393893 8.886800 28 C 10.319883 10.098887 3.779147 11.672882 11.477425 29 C 9.421397 8.685978 3.763385 10.698821 10.045244 30 C 10.452605 9.911464 4.266978 11.769231 11.284029 31 C 11.806916 11.137314 5.705390 13.108044 12.498468 32 H 2.766036 3.844585 4.315310 3.985286 4.809223 33 H 4.122947 4.470821 3.656584 5.449141 5.722498 34 H 2.941792 4.210072 4.677729 4.229884 5.209948 35 H 4.555314 3.776676 4.066733 5.572303 4.936854 36 H 3.386064 2.955781 5.333815 4.161241 3.801804 37 H 4.576899 4.587860 4.290452 5.534273 5.539053 38 H 3.965266 2.857062 4.912983 5.016161 4.171155 39 H 3.354541 1.083655 6.545820 3.873017 2.148837 40 H 2.153663 3.872014 8.655638 1.082655 3.413029 41 H 3.838873 2.167470 8.869274 3.400128 1.083191 42 H 3.332651 4.692411 7.093076 3.994672 5.203356 43 H 7.565699 8.280499 2.213361 8.912776 9.543123 44 H 5.410161 4.677754 8.122192 5.880291 5.194403 45 H 9.247575 9.496981 2.735796 10.612837 10.839271 46 H 7.329252 6.549755 2.671926 8.579871 7.910417 47 H 11.255985 11.132313 4.655787 12.618052 12.509670 48 H 9.760971 8.770020 4.633500 10.982507 10.094161 21 22 23 24 25 21 C 0.000000 22 C 6.833471 0.000000 23 C 4.757199 8.824734 0.000000 24 C 7.932573 2.537284 9.767645 0.000000 25 C 2.090775 7.697102 5.221561 8.160030 0.000000 26 C 9.011515 3.023563 11.071215 1.401143 9.319421 27 C 8.103725 3.767203 9.712700 1.400677 7.984389 28 C 10.088544 4.405645 12.173437 2.421837 10.194016 29 C 9.284220 4.948760 10.947229 2.421706 8.985271 30 C 10.211106 5.204481 12.116905 2.792011 10.041518 31 C 11.474089 6.618770 13.394094 4.230439 11.160972 32 H 4.771151 4.231455 4.837307 5.696907 5.926113 33 H 3.246591 3.812907 6.102378 4.689628 3.887772 34 H 2.643425 4.440262 5.188508 5.969370 4.134349 35 H 6.320458 4.866939 5.698926 4.856531 6.510054 36 H 5.985168 5.799264 4.305034 6.371410 6.461215 37 H 6.875982 4.680846 5.931340 5.328962 7.536132 38 H 3.770991 5.616287 5.062145 5.617544 3.252447 39 H 4.681272 7.214987 3.372756 7.352472 4.242201 40 H 4.580649 8.522757 2.162813 9.985867 5.830765 41 H 5.643039 9.387553 2.141175 9.780496 5.305409 42 H 1.081180 6.858182 4.880267 8.272335 3.151690 43 H 7.552440 1.079864 9.795133 2.942281 8.481954 44 H 3.134988 8.546384 5.756196 8.771964 1.080450 45 H 9.152231 2.727515 11.316684 2.161727 9.681715 46 H 7.462897 4.030490 8.801428 2.146142 7.229049 47 H 10.960529 5.069869 13.168316 3.406348 11.127588 48 H 9.617244 5.891134 11.098974 3.406481 9.094446 26 27 28 29 30 26 C 0.000000 27 C 2.416189 0.000000 28 C 1.385808 2.791091 0.000000 29 C 2.790250 1.386878 2.427748 0.000000 30 C 2.407525 2.408020 1.399991 1.398938 0.000000 31 C 3.722101 3.723227 2.455830 2.455825 1.438428 32 H 6.806898 6.149368 8.076278 7.528413 8.390661 33 H 5.785669 4.973610 6.885937 6.217303 7.070738 34 H 6.997416 6.440089 8.230426 7.761150 8.566154 35 H 6.180183 4.648838 7.118679 5.832209 6.968789 36 H 7.650748 6.338450 8.706127 7.573309 8.671530 37 H 6.464957 5.524124 7.556196 6.764785 7.685972 38 H 6.953203 5.264951 7.815782 6.354131 7.554411 39 H 8.742580 6.943402 9.628380 8.022535 9.307950 40 H 11.156569 10.229404 12.392002 11.561219 12.576604 41 H 11.161487 9.420783 12.092809 10.500125 11.791677 42 H 9.282167 8.604180 10.438942 9.839588 10.691361 43 H 2.916774 4.305396 4.248276 5.303901 5.278999 44 H 9.937554 8.452818 10.711151 9.344685 10.439134 45 H 1.084569 3.403674 2.134139 3.874696 3.386230 46 H 3.393887 1.083583 3.874589 2.149177 3.394928 47 H 2.149510 3.875173 1.084117 3.408311 2.156271 48 H 3.874435 2.150728 3.408204 1.084214 2.154815 31 32 33 34 35 31 C 0.000000 32 H 9.800119 0.000000 33 H 8.397005 3.330535 0.000000 34 H 9.945475 2.563771 1.782815 0.000000 35 H 8.217303 3.061725 4.264415 4.697745 0.000000 36 H 9.955582 2.504346 4.745744 4.523198 1.777706 37 H 8.998241 2.488855 4.908176 4.832378 1.774784 38 H 8.735261 4.038605 2.563201 3.505209 3.447853 39 H 10.465057 4.297946 4.512702 4.669938 3.444226 40 H 13.941942 4.520819 6.127643 4.696405 6.458979 41 H 12.941921 5.783220 6.577296 6.217529 5.487992 42 H 12.001136 4.679158 3.638088 2.535558 6.705996 43 H 6.621682 5.167890 4.627613 5.201871 5.929588 44 H 11.470372 6.866438 4.777103 5.186101 7.124460 45 H 4.587816 6.829005 5.987055 6.999024 6.639334 46 H 4.602096 5.586713 4.474276 5.942444 3.802447 47 H 2.673674 8.952927 7.778947 9.069379 8.135418 48 H 2.673173 8.063718 6.705964 8.303188 6.057610 36 37 38 39 40 36 H 0.000000 37 H 1.774221 0.000000 38 H 3.961004 4.799562 0.000000 39 H 3.088338 4.628443 2.395432 0.000000 40 H 4.982094 6.204347 5.991498 4.955607 0.000000 41 H 4.457614 6.227865 4.731080 2.502832 4.297044 42 H 6.205928 6.992080 4.581725 5.345152 4.209237 43 H 6.844022 5.658548 6.593938 8.269734 9.363443 44 H 7.147959 8.297394 3.770138 4.604497 6.606801 45 H 7.954806 6.670151 7.471777 9.246656 11.195697 46 H 5.516853 4.927646 4.348010 5.921742 9.466898 47 H 9.688781 8.464894 8.848700 10.687922 13.300118 48 H 7.825111 7.184225 6.449381 8.001351 11.901447 41 42 43 44 45 41 H 0.000000 42 H 6.126566 0.000000 43 H 10.429716 7.508895 0.000000 44 H 5.510130 4.167957 9.334352 0.000000 45 H 11.600196 9.301322 2.266130 10.378974 0.000000 46 H 8.398580 8.029715 4.774442 7.666533 4.294663 47 H 13.146116 11.264494 4.704513 11.654821 2.461925 48 H 10.444292 10.262632 6.324102 9.339908 4.958847 46 47 48 46 H 0.000000 47 H 4.958689 0.000000 48 H 2.485769 4.300616 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2892330 0.0617179 0.0598264 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3107.3112813591 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : TetraHydroFuran, Eps= 7.425700 Eps(inf)= 1.974025 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-44069.chk" B after Tr= 0.000427 0.000147 -0.000218 Rot= 1.000000 -0.000006 -0.000012 -0.000010 Ang= -0.00 deg. ExpMin= 1.17D-01 ExpMax= 2.19D+04 ExpMxC= 3.30D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 1009 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 1009 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= 41425968. Iteration 1 A*A^-1 deviation from unit magnitude is 3.89D-15 for 210. Iteration 1 A*A^-1 deviation from orthogonality is 2.39D-15 for 1473 492. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 210. Iteration 1 A^-1*A deviation from orthogonality is 2.00D-15 for 3055 357. Error on total polarization charges = 0.00946 SCF Done: E(RM062X) = -1794.87932442 A.U. after 10 cycles NFock= 10 Conv=0.84D-08 -V/T= 2.0070 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000038202 0.000003432 0.000002905 2 9 0.000002396 -0.000004459 -0.000000408 3 9 0.000002688 0.000002008 0.000001209 4 8 0.000004887 -0.000001893 0.000005290 5 7 0.000029393 0.000023733 0.000034269 6 7 0.000002613 0.000009579 -0.000011700 7 7 -0.000005082 -0.000004848 -0.000002742 8 7 -0.000000503 -0.000005624 0.000004727 9 7 -0.035993427 -0.010297110 0.016854513 10 6 0.000004171 0.000003475 -0.000006442 11 6 0.000000313 0.000001427 -0.000004037 12 6 -0.000006242 -0.000012302 -0.000012051 13 6 -0.000005880 0.000015773 0.000012081 14 6 0.000012641 -0.000000518 -0.000003060 15 6 0.000017945 -0.000009621 -0.000011992 16 6 -0.000002774 0.000006458 0.000000865 17 6 0.000002262 -0.000011311 -0.000003142 18 6 0.000016299 -0.000009287 -0.000044489 19 6 0.000001107 -0.000001814 0.000000165 20 6 0.000000241 0.000004253 0.000000657 21 6 -0.000017638 -0.000016017 -0.000011040 22 6 -0.000014067 0.000007464 0.000028852 23 6 -0.000002362 -0.000001199 -0.000000393 24 6 -0.000100811 -0.000023714 0.000045357 25 6 -0.000000232 -0.000001436 0.000003390 26 6 0.000168610 0.000017945 -0.000007740 27 6 0.000101910 0.000056706 -0.000114948 28 6 -0.000012679 -0.000134867 0.000419064 29 6 -0.000373943 0.000030007 -0.000245877 30 6 0.000900047 0.000256169 -0.000415658 31 6 0.035219720 0.010082081 -0.016493872 32 1 -0.000013376 -0.000000608 -0.000013486 33 1 -0.000000303 0.000003381 -0.000000139 34 1 0.000004158 -0.000004591 0.000001999 35 1 -0.000004536 0.000004487 -0.000004763 36 1 0.000000029 -0.000001465 0.000002349 37 1 0.000004093 0.000002020 -0.000005033 38 1 -0.000008002 0.000000916 -0.000003635 39 1 -0.000000752 0.000002477 0.000000415 40 1 0.000000086 0.000000015 0.000000152 41 1 -0.000000102 0.000001867 0.000000589 42 1 0.000006278 0.000004207 0.000009270 43 1 0.000002420 -0.000006632 0.000002884 44 1 -0.000000286 0.000001026 0.000005828 45 1 0.000019472 0.000003481 -0.000012726 46 1 0.000013069 0.000006182 -0.000010846 47 1 -0.000009295 -0.000002589 -0.000007412 48 1 -0.000002760 0.000001338 0.000010796 ------------------------------------------------------------------- Cartesian Forces: Max 0.035993427 RMS 0.004788065 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.041057043 RMS 0.002547085 Search for a local minimum. Step number 139 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 63 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 -1 0 0 0 -1 0 0 -1 0 ITU= -1 -1 0 0 -1 0 -1 0 0 -1 -1 0 -1 0 0 -1 -1 0 0 -1 Use linear search instead of GDIIS. Skip linear search -- no minimum in search direction. Steepest descent instead of Quadratic search. Steepest descent step scaled to max of 0.05000. Iteration 1 RMS(Cart)= 0.00313932 RMS(Int)= 0.00000015 Iteration 2 RMS(Cart)= 0.00000034 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29788 0.00002 0.00000 0.00002 0.00002 3.29790 R2 3.24215 -0.00004 0.00000 -0.00005 -0.00005 3.24211 R3 2.55464 0.00000 0.00000 0.00000 0.00000 2.55464 R4 2.53214 -0.00000 0.00000 -0.00000 -0.00000 2.53213 R5 2.65868 -0.00000 0.00000 -0.00000 -0.00000 2.65868 R6 1.83933 0.00000 0.00000 0.00000 0.00000 1.83934 R7 2.54913 0.00000 0.00000 0.00000 0.00000 2.54913 R8 2.74124 -0.00000 0.00000 -0.00001 -0.00001 2.74124 R9 2.53555 0.00000 0.00000 0.00000 0.00000 2.53555 R10 2.44881 -0.00002 0.00000 -0.00003 -0.00003 2.44878 R11 2.60883 -0.00002 0.00000 -0.00002 -0.00002 2.60880 R12 2.49834 -0.00000 0.00000 -0.00000 -0.00000 2.49834 R13 2.49887 -0.00000 0.00000 -0.00000 -0.00000 2.49887 R14 2.56131 0.00000 0.00000 0.00000 0.00000 2.56131 R15 2.22104 -0.04106 0.00000 -0.05000 -0.05000 2.17104 R16 2.93983 0.00000 0.00000 0.00000 0.00000 2.93983 R17 2.92471 0.00000 0.00000 0.00000 0.00000 2.92471 R18 2.89469 -0.00000 0.00000 -0.00000 -0.00000 2.89469 R19 2.89269 0.00000 0.00000 0.00000 0.00000 2.89269 R20 2.84858 -0.00000 0.00000 -0.00001 -0.00001 2.84857 R21 2.06947 -0.00000 0.00000 -0.00000 -0.00000 2.06947 R22 2.06506 0.00000 0.00000 0.00000 0.00000 2.06506 R23 2.05967 0.00000 0.00000 0.00000 0.00000 2.05967 R24 2.63333 -0.00000 0.00000 -0.00000 -0.00000 2.63333 R25 2.63704 0.00000 0.00000 0.00000 0.00000 2.63704 R26 2.06065 0.00000 0.00000 0.00000 0.00000 2.06065 R27 2.06426 -0.00000 0.00000 -0.00000 -0.00000 2.06426 R28 2.06364 -0.00000 0.00000 -0.00000 -0.00000 2.06364 R29 2.61507 -0.00000 0.00000 -0.00000 -0.00000 2.61507 R30 2.63055 -0.00000 0.00000 -0.00000 -0.00000 2.63055 R31 2.04781 -0.00000 0.00000 -0.00000 -0.00000 2.04781 R32 2.58573 0.00001 0.00000 0.00002 0.00002 2.58574 R33 2.78756 -0.00008 0.00000 -0.00010 -0.00010 2.78746 R34 2.62053 0.00000 0.00000 0.00000 0.00000 2.62053 R35 2.04592 -0.00000 0.00000 -0.00000 -0.00000 2.04592 R36 2.61807 0.00000 0.00000 0.00000 0.00000 2.61807 R37 2.04693 -0.00000 0.00000 -0.00000 -0.00000 2.04693 R38 2.04313 0.00000 0.00000 0.00000 0.00000 2.04313 R39 2.04065 0.00000 0.00000 0.00001 0.00001 2.04065 R40 2.64778 0.00013 0.00000 0.00015 0.00015 2.64793 R41 2.64690 0.00012 0.00000 0.00015 0.00015 2.64704 R42 2.04175 -0.00000 0.00000 -0.00000 -0.00000 2.04175 R43 2.61880 -0.00016 0.00000 -0.00019 -0.00019 2.61861 R44 2.04954 -0.00001 0.00000 -0.00002 -0.00002 2.04952 R45 2.62082 -0.00015 0.00000 -0.00019 -0.00019 2.62063 R46 2.04768 -0.00001 0.00000 -0.00001 -0.00001 2.04767 R47 2.64560 0.00030 0.00000 0.00037 0.00037 2.64597 R48 2.04868 -0.00001 0.00000 -0.00001 -0.00001 2.04867 R49 2.64361 0.00031 0.00000 0.00038 0.00038 2.64399 R50 2.04887 -0.00001 0.00000 -0.00001 -0.00001 2.04885 R51 2.71824 -0.00088 0.00000 -0.00107 -0.00107 2.71716 A1 1.56069 0.00000 0.00000 0.00001 0.00001 1.56070 A2 1.87646 -0.00000 0.00000 -0.00000 -0.00000 1.87646 A3 2.09763 -0.00000 0.00000 -0.00000 -0.00000 2.09763 A4 1.91307 0.00000 0.00000 0.00000 0.00000 1.91307 A5 2.26406 0.00000 0.00000 0.00000 0.00000 2.26406 A6 1.95079 -0.00002 0.00000 -0.00003 -0.00003 1.95076 A7 1.79293 -0.00000 0.00000 -0.00000 -0.00000 1.79293 A8 1.79177 0.00000 0.00000 0.00000 0.00000 1.79177 A9 1.87137 -0.00000 0.00000 -0.00000 -0.00000 1.87137 A10 1.90147 -0.00000 0.00000 -0.00000 -0.00000 1.90147 A11 1.92969 0.00000 0.00000 0.00000 0.00000 1.92969 A12 1.92140 0.00000 0.00000 0.00000 0.00000 1.92140 A13 1.91073 -0.00000 0.00000 -0.00000 -0.00000 1.91073 A14 1.92837 0.00000 0.00000 0.00000 0.00000 1.92837 A15 1.94036 0.00000 0.00000 0.00000 0.00000 1.94036 A16 1.94835 -0.00000 0.00000 -0.00000 -0.00000 1.94835 A17 1.85795 0.00000 0.00000 0.00000 0.00000 1.85795 A18 1.92053 -0.00000 0.00000 -0.00000 -0.00000 1.92053 A19 1.91222 -0.00000 0.00000 -0.00000 -0.00000 1.91222 A20 1.88229 0.00000 0.00000 0.00000 0.00000 1.88229 A21 1.92776 -0.00000 0.00000 -0.00000 -0.00000 1.92776 A22 1.89944 -0.00000 0.00000 -0.00000 -0.00000 1.89944 A23 1.87786 0.00000 0.00000 0.00000 0.00000 1.87786 A24 1.89343 0.00000 0.00000 0.00000 0.00000 1.89343 A25 1.95311 0.00000 0.00000 0.00000 0.00000 1.95311 A26 1.91164 -0.00000 0.00000 -0.00000 -0.00000 1.91164 A27 2.13272 -0.00000 0.00000 -0.00000 -0.00000 2.13272 A28 2.11511 0.00000 0.00000 0.00000 0.00000 2.11512 A29 2.03535 0.00000 0.00000 0.00000 0.00000 2.03535 A30 1.91672 0.00000 0.00000 0.00000 0.00000 1.91672 A31 1.92916 -0.00000 0.00000 -0.00000 -0.00000 1.92916 A32 1.91893 0.00000 0.00000 0.00000 0.00000 1.91893 A33 1.90343 0.00000 0.00000 0.00000 0.00000 1.90343 A34 1.89924 0.00000 0.00000 0.00000 0.00000 1.89924 A35 1.89592 0.00000 0.00000 0.00000 0.00000 1.89592 A36 1.98864 0.00001 0.00000 0.00001 0.00001 1.98864 A37 2.11413 0.00000 0.00000 0.00000 0.00000 2.11413 A38 2.18042 -0.00001 0.00000 -0.00001 -0.00001 2.18041 A39 2.07461 -0.00000 0.00000 -0.00000 -0.00000 2.07461 A40 2.04853 0.00000 0.00000 0.00000 0.00000 2.04853 A41 2.16001 -0.00000 0.00000 -0.00000 -0.00000 2.16001 A42 2.12733 -0.00000 0.00000 -0.00000 -0.00000 2.12733 A43 2.06258 0.00000 0.00000 0.00000 0.00000 2.06259 A44 2.09324 0.00000 0.00000 0.00000 0.00000 2.09324 A45 2.00319 0.00003 0.00000 0.00004 0.00004 2.00323 A46 2.07570 -0.00002 0.00000 -0.00003 -0.00003 2.07568 A47 2.20427 -0.00001 0.00000 -0.00001 -0.00001 2.20426 A48 2.04234 -0.00000 0.00000 -0.00000 -0.00000 2.04234 A49 2.11490 0.00000 0.00000 0.00000 0.00000 2.11490 A50 2.12594 0.00000 0.00000 0.00000 0.00000 2.12594 A51 2.06721 -0.00000 0.00000 -0.00000 -0.00000 2.06721 A52 2.12494 -0.00000 0.00000 -0.00000 -0.00000 2.12494 A53 2.09104 0.00000 0.00000 0.00000 0.00000 2.09104 A54 1.92545 -0.00000 0.00000 -0.00000 -0.00000 1.92545 A55 2.13948 0.00000 0.00000 0.00000 0.00000 2.13948 A56 2.21824 0.00000 0.00000 0.00000 0.00000 2.21824 A57 1.92145 -0.00002 0.00000 -0.00002 -0.00002 1.92142 A58 2.10986 0.00001 0.00000 0.00001 0.00001 2.10987 A59 2.25184 0.00001 0.00000 0.00002 0.00002 2.25186 A60 2.06681 -0.00000 0.00000 -0.00000 -0.00000 2.06681 A61 2.08225 -0.00000 0.00000 -0.00000 -0.00000 2.08225 A62 2.13413 0.00000 0.00000 0.00000 0.00000 2.13413 A63 2.11853 -0.00004 0.00000 -0.00004 -0.00004 2.11849 A64 2.08481 -0.00006 0.00000 -0.00007 -0.00007 2.08474 A65 2.07984 0.00009 0.00000 0.00011 0.00011 2.07995 A66 2.00136 0.00000 0.00000 0.00000 0.00000 2.00136 A67 2.12467 -0.00000 0.00000 -0.00000 -0.00000 2.12467 A68 2.15715 0.00000 0.00000 0.00000 0.00000 2.15715 A69 2.10630 0.00001 0.00000 0.00001 0.00001 2.10632 A70 2.09970 0.00001 0.00000 0.00002 0.00002 2.09971 A71 2.07711 -0.00002 0.00000 -0.00003 -0.00003 2.07708 A72 2.10536 0.00001 0.00000 0.00001 0.00001 2.10537 A73 2.07628 0.00001 0.00000 0.00001 0.00001 2.07629 A74 2.10155 -0.00002 0.00000 -0.00003 -0.00003 2.10152 A75 2.08715 -0.00009 0.00000 -0.00011 -0.00011 2.08704 A76 2.10296 0.00004 0.00000 0.00005 0.00005 2.10302 A77 2.09305 0.00005 0.00000 0.00006 0.00006 2.09311 A78 2.08784 -0.00009 0.00000 -0.00011 -0.00011 2.08773 A79 2.10325 0.00005 0.00000 0.00005 0.00005 2.10331 A80 2.09209 0.00005 0.00000 0.00006 0.00006 2.09215 A81 2.09985 0.00007 0.00000 0.00009 0.00009 2.09993 A82 2.09103 -0.00004 0.00000 -0.00005 -0.00005 2.09099 A83 2.09230 -0.00003 0.00000 -0.00004 -0.00004 2.09226 A84 3.14138 -0.00000 0.00000 -0.00000 -0.00000 3.14138 A85 3.14156 -0.00000 0.00000 -0.00000 -0.00000 3.14156 D1 0.00637 -0.00000 0.00000 -0.00000 -0.00000 0.00637 D2 -3.13718 0.00000 0.00000 0.00000 0.00000 -3.13718 D3 -0.00627 0.00000 0.00000 0.00000 0.00000 -0.00627 D4 3.12705 -0.00000 0.00000 -0.00000 -0.00000 3.12705 D5 -2.89416 -0.00001 0.00000 -0.00001 -0.00001 -2.89416 D6 -0.81518 -0.00000 0.00000 -0.00001 -0.00001 -0.81519 D7 1.30716 -0.00000 0.00000 -0.00000 -0.00000 1.30716 D8 3.02977 -0.00001 0.00000 -0.00001 -0.00001 3.02976 D9 0.01419 0.00000 0.00000 0.00000 0.00000 0.01419 D10 -1.02160 0.00001 0.00000 0.00001 0.00001 -1.02159 D11 1.05523 0.00001 0.00000 0.00001 0.00001 1.05524 D12 3.12514 0.00001 0.00000 0.00001 0.00001 3.12515 D13 1.96546 -0.00000 0.00000 -0.00000 -0.00000 1.96546 D14 -2.24090 -0.00000 0.00000 -0.00001 -0.00001 -2.24090 D15 -0.17098 -0.00000 0.00000 -0.00001 -0.00001 -0.17099 D16 -0.02002 -0.00000 0.00000 -0.00000 -0.00000 -0.02003 D17 3.12793 0.00000 0.00000 0.00000 0.00000 3.12793 D18 -3.01991 0.00001 0.00000 0.00001 0.00001 -3.01989 D19 0.12805 0.00001 0.00000 0.00002 0.00002 0.12807 D20 -0.00451 0.00000 0.00000 0.00000 0.00000 -0.00450 D21 3.13913 -0.00000 0.00000 -0.00000 -0.00000 3.13913 D22 -0.00054 -0.00000 0.00000 -0.00000 -0.00000 -0.00054 D23 -3.13539 0.00001 0.00000 0.00001 0.00001 -3.13538 D24 -0.00417 -0.00000 0.00000 -0.00000 -0.00000 -0.00418 D25 3.13211 -0.00000 0.00000 -0.00000 -0.00000 3.13211 D26 0.01612 0.00000 0.00000 0.00000 0.00000 0.01612 D27 -3.13220 -0.00000 0.00000 -0.00000 -0.00000 -3.13220 D28 -0.00732 -0.00000 0.00000 -0.00000 -0.00000 -0.00732 D29 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D66 0.87811 0.00001 0.00000 0.00001 0.00001 0.87812 D67 -0.17628 0.00000 0.00000 0.00000 0.00000 -0.17628 D68 2.96313 0.00001 0.00000 0.00001 0.00001 2.96314 D69 0.00787 0.00000 0.00000 0.00000 0.00000 0.00787 D70 3.14071 0.00000 0.00000 0.00000 0.00000 3.14072 D71 -3.13501 -0.00000 0.00000 -0.00000 -0.00000 -3.13501 D72 -0.00217 -0.00000 0.00000 -0.00000 -0.00000 -0.00217 D73 3.14020 -0.00000 0.00000 -0.00000 -0.00000 3.14020 D74 0.00766 -0.00000 0.00000 -0.00000 -0.00000 0.00766 D75 -0.00012 0.00000 0.00000 0.00000 0.00000 -0.00012 D76 -3.13266 0.00000 0.00000 0.00000 0.00000 -3.13266 D77 3.13582 0.00000 0.00000 0.00000 0.00000 3.13583 D78 -0.00394 0.00000 0.00000 0.00000 0.00000 -0.00394 D79 0.00286 0.00000 0.00000 0.00000 0.00000 0.00286 D80 -3.13690 0.00000 0.00000 0.00000 0.00000 -3.13690 D81 0.00153 -0.00000 0.00000 -0.00000 -0.00000 0.00153 D82 -3.13979 0.00000 0.00000 0.00000 0.00000 -3.13979 D83 3.13391 -0.00000 0.00000 -0.00000 -0.00000 3.13391 D84 -0.00741 0.00000 0.00000 0.00000 0.00000 -0.00741 D85 0.00529 -0.00000 0.00000 -0.00000 -0.00000 0.00528 D86 -3.12718 0.00000 0.00000 0.00000 0.00000 -3.12717 D87 3.13955 -0.00001 0.00000 -0.00001 -0.00001 3.13954 D88 0.00709 -0.00001 0.00000 -0.00001 -0.00001 0.00708 D89 -2.96508 0.00000 0.00000 0.00001 0.00001 -2.96507 D90 0.17648 0.00001 0.00000 0.00001 0.00001 0.17649 D91 0.18412 0.00001 0.00000 0.00001 0.00001 0.18413 D92 -2.95751 0.00001 0.00000 0.00002 0.00002 -2.95750 D93 3.14091 -0.00000 0.00000 -0.00000 -0.00000 3.14091 D94 -0.00131 0.00000 0.00000 0.00000 0.00000 -0.00131 D95 -0.00253 -0.00000 0.00000 -0.00000 -0.00000 -0.00253 D96 3.13844 -0.00000 0.00000 -0.00000 -0.00000 3.13844 D97 3.14018 -0.00000 0.00000 -0.00000 -0.00000 3.14018 D98 -0.00079 -0.00000 0.00000 -0.00000 -0.00000 -0.00079 D99 -0.00168 -0.00000 0.00000 -0.00000 -0.00000 -0.00168 D100 3.14054 -0.00000 0.00000 -0.00000 -0.00000 3.14054 D101 -3.13374 0.00000 0.00000 0.00000 0.00000 -3.13374 D102 0.02071 0.00000 0.00000 0.00000 0.00000 0.02071 D103 0.00788 0.00000 0.00000 0.00000 0.00000 0.00789 D104 -3.12085 0.00000 0.00000 0.00000 0.00000 -3.12085 D105 3.13537 -0.00000 0.00000 -0.00001 -0.00001 3.13537 D106 -0.00360 -0.00000 0.00000 -0.00000 -0.00000 -0.00361 D107 -0.00625 -0.00000 0.00000 -0.00000 -0.00000 -0.00626 D108 3.13795 0.00000 0.00000 0.00000 0.00000 3.13795 D109 -0.00425 0.00000 0.00000 0.00000 0.00000 -0.00425 D110 -3.13948 0.00000 0.00000 0.00000 0.00000 -3.13948 D111 3.12464 0.00000 0.00000 0.00000 0.00000 3.12465 D112 -0.01058 0.00000 0.00000 0.00000 0.00000 -0.01058 D113 0.00103 0.00000 0.00000 0.00000 0.00000 0.00104 D114 -3.13901 0.00000 0.00000 0.00000 0.00000 -3.13900 D115 3.13997 -0.00000 0.00000 -0.00000 -0.00000 3.13997 D116 -0.00007 0.00000 0.00000 0.00000 0.00000 -0.00007 D117 -0.00108 -0.00000 0.00000 -0.00000 -0.00000 -0.00108 D118 -3.13960 -0.00000 0.00000 -0.00000 -0.00000 -3.13960 D119 3.13418 -0.00000 0.00000 -0.00000 -0.00000 3.13418 D120 -0.00434 -0.00000 0.00000 -0.00000 -0.00000 -0.00434 D121 0.00268 -0.00000 0.00000 -0.00000 -0.00000 0.00268 D122 3.14120 0.00000 0.00000 0.00000 0.00000 3.14120 D123 -3.14045 -0.00000 0.00000 -0.00000 -0.00000 -3.14045 D124 -0.00193 0.00000 0.00000 0.00000 0.00000 -0.00193 Item Value Threshold Converged? Maximum Force 0.041057 0.000002 NO RMS Force 0.002547 0.000001 NO Maximum Displacement 0.044436 0.000006 NO RMS Displacement 0.003139 0.000004 NO Predicted change in Energy=-1.968242D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.755346 -1.550112 2.613240 2 9 0 -3.555658 -0.924410 1.740515 3 9 0 -6.938368 -0.986519 -1.491697 4 8 0 -0.783552 0.307460 -1.221627 5 7 0 -2.202770 2.003447 0.786961 6 7 0 1.568998 -1.038159 0.239195 7 7 0 -1.992398 2.743778 -0.320873 8 7 0 -3.827980 3.466172 0.769789 9 7 0 8.686739 0.775738 -1.730250 10 6 0 -1.506389 -0.179669 -0.117266 11 6 0 -0.867236 -1.538758 0.288363 12 6 0 -1.387100 0.832523 1.047457 13 6 0 -2.976132 -0.397453 -0.489895 14 6 0 -0.780112 -2.488130 -0.909250 15 6 0 0.498172 -1.350566 0.898692 16 6 0 -3.934599 -0.764281 0.452771 17 6 0 -3.420057 -0.237253 -1.803126 18 6 0 2.668066 -0.932276 1.067851 19 6 0 -5.269945 -0.968349 0.152428 20 6 0 -4.751722 -0.432994 -2.158220 21 6 0 -3.306135 2.436907 1.415453 22 6 0 2.413985 -1.172104 2.390809 23 6 0 -5.651906 -0.795259 -1.169369 24 6 0 3.972793 -0.574172 0.480266 25 6 0 -2.990830 3.609691 -0.286458 26 6 0 5.156031 -0.655394 1.226444 27 6 0 4.033488 -0.143587 -0.851284 28 6 0 6.372865 -0.306526 0.662711 29 6 0 5.246059 0.206211 -1.426149 30 6 0 6.419283 0.126576 -0.667999 31 6 0 7.679613 0.487433 -1.258585 32 1 0 -1.519938 -1.972432 1.053341 33 1 0 -0.342475 1.142047 1.131887 34 1 0 -1.717884 0.404461 1.993658 35 1 0 -0.119087 -2.067140 -1.667470 36 1 0 -1.768916 -2.645832 -1.345881 37 1 0 -0.381291 -3.453635 -0.591023 38 1 0 -1.021761 1.244048 -1.337557 39 1 0 -2.694064 0.039557 -2.558519 40 1 0 -5.980449 -1.248794 0.919680 41 1 0 -5.093588 -0.309628 -3.178617 42 1 0 -3.675738 1.981467 2.323703 43 1 0 3.092794 -1.140807 3.230065 44 1 0 -3.111437 4.368486 -1.046100 45 1 0 5.132814 -1.004765 2.252930 46 1 0 3.116855 -0.085308 -1.426204 47 1 0 7.286709 -0.372401 1.242232 48 1 0 5.290505 0.541525 -2.456242 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.442737 0.000000 3 F 8.738500 4.679078 0.000000 4 O 4.530451 4.239854 6.295163 0.000000 5 N 4.971270 3.363319 6.046326 2.987469 0.000000 6 N 2.561292 5.341255 8.681816 3.078828 4.876233 7 N 5.881888 4.488730 6.304646 2.865015 1.348940 8 N 7.040475 4.504850 5.883476 4.817856 2.186588 9 N 9.337155 12.837951 15.725978 9.495493 11.243888 10 C 3.801214 2.864523 5.660959 1.406912 2.463447 11 C 2.835129 3.116694 6.350765 2.386545 3.818306 12 C 3.566329 2.875724 6.369677 2.405972 1.450599 13 C 4.988186 2.363951 4.129154 2.416556 2.827149 14 C 3.955433 4.143686 6.365390 2.812990 5.007529 15 C 1.745173 4.162188 7.819758 2.981212 4.307781 16 C 5.223097 1.351858 3.585104 3.725767 3.281956 17 C 6.217868 3.612196 3.610665 2.754271 3.634703 18 C 2.535437 6.259974 9.941720 4.323462 5.694068 19 C 6.534384 2.337248 2.342458 4.862452 4.317611 20 C 7.371742 4.107577 2.352034 4.143893 4.594288 21 C 5.816068 3.386204 5.776199 4.225182 1.341754 22 C 1.715648 6.010065 10.127921 5.046092 5.828454 23 C 7.478691 3.588643 1.339948 4.991952 4.853506 24 C 3.981709 7.641235 11.095589 5.128015 6.698937 25 C 7.004688 4.998572 6.177443 4.080606 2.086453 26 C 4.699973 8.730989 12.400500 6.496059 7.836742 27 C 4.972670 8.057434 11.022807 4.852264 6.795919 28 C 6.075161 10.005949 13.501584 7.425767 8.882169 29 C 6.290296 9.422117 12.242841 6.033928 7.975773 30 C 6.757070 10.315278 13.429232 7.226344 8.943117 31 C 8.190732 11.714061 14.693952 8.465159 10.205099 32 H 2.790799 2.390547 6.067010 3.303884 4.042874 33 H 3.263026 3.868490 7.410788 2.535766 2.078865 34 H 3.212648 2.281971 6.429306 3.349692 2.061065 35 H 4.399595 4.972948 6.906607 2.505797 5.189956 36 H 4.821529 3.959998 5.431189 3.115817 5.133521 37 H 3.896492 4.680775 7.063506 3.834751 5.915773 38 H 5.155021 4.538433 6.324984 0.973335 2.546575 39 H 6.416586 4.489239 4.495003 2.347149 3.910303 40 H 6.951970 2.580428 2.607899 5.832227 4.986537 41 H 8.324328 5.190476 2.589806 4.773575 5.425214 42 H 5.673657 2.966251 5.831893 4.872002 2.128778 43 H 2.451870 6.816708 11.087968 6.077919 6.625563 44 H 7.960690 5.998108 6.596972 4.684207 3.127171 45 H 4.425997 8.703940 12.638670 6.985547 8.062828 46 H 4.903007 7.433345 10.095740 3.925467 6.128572 47 H 6.776825 10.867839 14.498424 8.465336 9.792963 48 H 7.116338 9.900320 12.361659 6.202680 8.294863 6 7 8 9 10 6 N 0.000000 7 N 5.224965 0.000000 8 N 7.049673 2.254053 0.000000 9 N 7.604680 10.950045 13.042500 0.000000 10 C 3.212799 2.970556 4.412347 10.364091 0.000000 11 C 2.487620 4.469594 5.834989 10.035444 1.555691 12 C 3.590439 2.427263 3.601541 10.449933 1.547690 13 C 4.647611 3.296003 4.152114 11.787172 1.531805 14 C 2.989926 5.402655 6.896548 10.047295 2.546312 15 C 1.295841 4.945092 6.475583 8.859183 2.534056 16 C 5.514545 4.083766 4.243654 12.900985 2.561819 17 C 5.450063 3.622406 4.527874 12.149319 2.550992 18 C 1.380519 6.096052 7.850719 6.853547 4.404202 19 C 6.839850 4.974556 4.703762 14.190677 3.854750 20 C 6.787144 4.591469 4.962865 13.499496 3.842115 21 C 6.101360 2.198841 1.322343 12.509355 3.526299 22 C 2.315467 6.488725 7.943767 7.754008 4.758645 23 C 7.361012 5.161078 5.024623 14.435350 4.321016 24 C 2.460006 6.872709 8.789782 5.378654 5.525769 25 C 6.532293 1.322066 1.355387 12.102952 4.073260 26 C 3.740050 8.065271 9.894861 4.822455 6.813202 27 C 2.839562 6.702948 8.801188 4.823949 5.588410 28 C 4.877683 8.958204 10.876670 3.500224 7.918782 29 C 4.224050 7.749590 9.888764 3.500731 6.888950 30 C 5.069997 8.816270 10.873202 2.586724 7.950684 31 C 6.473824 9.975881 12.058685 1.148864 9.280640 32 H 3.328247 4.935010 5.914886 10.930557 2.141145 33 H 3.033797 2.719981 4.204927 9.479067 2.159170 34 H 3.995358 3.302243 3.914643 11.057192 2.200441 35 H 2.746599 5.335499 7.093212 9.253565 2.808965 36 H 4.029733 5.490764 6.787665 11.007978 2.767738 37 H 3.213630 6.409101 7.849535 10.070482 3.494159 38 H 3.795609 2.055474 4.153746 9.727717 1.936736 39 H 5.211753 3.579415 4.909694 11.434626 2.723664 40 H 7.582980 5.777902 5.185220 15.041518 4.715453 41 H 7.523446 5.206473 5.607882 13.898675 4.717706 42 H 6.400825 3.226226 2.154571 13.065953 3.915982 43 H 3.358243 7.318356 8.670312 7.718166 5.768960 44 H 7.265691 2.101876 2.150594 12.352039 4.911683 45 H 4.093535 8.452496 10.123478 5.627281 7.097720 46 H 2.465226 5.943900 8.103463 5.644240 4.805893 47 H 5.843076 9.912401 11.768353 3.480511 8.899660 48 H 4.859053 7.902557 10.104831 3.480850 7.224175 11 12 13 14 15 11 C 0.000000 12 C 2.543512 0.000000 13 C 2.521052 2.530083 0.000000 14 C 1.530744 3.901778 3.060930 0.000000 15 C 1.507401 2.888297 3.861009 2.489321 0.000000 16 C 3.167895 3.064831 1.393500 3.844157 4.493555 17 C 3.547553 3.661032 1.395460 3.582564 4.887924 18 C 3.670665 4.422590 5.879590 4.268436 2.216308 19 C 4.441586 4.372723 2.449505 4.857519 5.828737 20 C 4.722045 4.816490 2.436655 4.642972 6.143943 21 C 4.798382 2.528273 3.431159 6.003418 5.393028 22 C 3.914221 4.502374 6.160512 4.777507 2.434872 23 C 5.056761 5.074698 2.789211 5.164092 6.512196 24 C 4.938941 5.570364 7.018548 5.308870 3.584810 25 C 5.598803 3.473319 4.012332 6.516024 6.179148 26 C 6.159552 6.712562 8.315313 6.569468 4.720841 27 C 5.221340 5.825871 7.023519 5.354529 4.125248 28 C 7.353747 7.852548 9.420218 7.641697 5.971409 29 C 6.584592 7.107023 8.297313 6.621283 5.510977 30 C 7.535339 8.023762 9.411703 7.663301 6.300478 31 C 8.918920 9.361741 10.720020 8.974573 7.720440 32 H 1.095118 2.808106 2.642468 2.159872 2.117405 33 H 2.858955 1.092783 3.454908 4.187595 2.640869 34 H 2.721715 1.089932 2.897290 4.203971 3.031497 35 H 2.159676 4.169740 3.512441 1.090451 2.734900 36 H 2.170114 4.239435 2.691708 1.092360 3.443184 37 H 2.162457 4.697597 4.010446 1.092029 2.723161 38 H 3.226687 2.447676 2.689355 3.764438 3.747404 39 H 3.732709 3.916633 2.133013 3.573863 4.906641 40 H 5.160193 5.044509 3.426019 5.650172 6.479455 41 H 5.602924 5.736049 3.423530 5.338724 6.998270 42 H 4.941889 2.861248 3.750339 6.230082 5.527624 43 H 4.949123 5.359782 7.156993 5.826544 3.494476 44 H 6.458542 4.456384 4.800193 7.243410 7.036978 45 H 6.336030 6.880267 8.581779 6.867492 4.840810 46 H 4.574411 5.219867 6.172406 4.607292 3.723375 47 H 8.291988 8.759265 10.408016 8.612710 6.867245 48 H 7.055368 7.546588 8.549006 6.958763 6.148338 16 17 18 19 20 16 C 0.000000 17 C 2.373096 0.000000 18 C 6.633380 6.766890 0.000000 19 C 1.383835 2.789405 7.990702 0.000000 20 C 2.755851 1.392027 8.106175 2.427808 0.000000 21 C 3.401371 4.186091 6.867554 4.128868 4.805953 22 C 6.650326 7.245625 1.368316 8.005913 8.519818 23 C 2.362507 2.386246 8.616604 1.386723 1.385422 24 C 7.909725 7.744780 1.475063 9.256947 9.115849 25 C 4.535283 4.157342 7.381513 5.132780 4.790358 26 C 9.124143 9.105076 2.508343 10.485820 10.472295 27 C 8.097915 7.514659 2.483846 9.393696 8.886604 28 C 10.319759 10.098835 3.779052 11.672764 11.477372 29 C 9.421076 8.685639 3.763275 10.698497 10.044905 30 C 10.452398 9.911281 4.266846 11.769027 11.283848 31 C 11.806162 11.136623 5.704690 13.107300 12.497784 32 H 2.766026 3.844567 4.315265 3.985270 4.809201 33 H 4.122941 4.470825 3.656539 5.449135 5.722500 34 H 2.941788 4.210078 4.677664 4.229878 5.209951 35 H 4.555326 3.776677 4.066709 5.572316 4.936858 36 H 3.386085 2.955773 5.333778 4.161260 3.801799 37 H 4.576913 4.587854 4.290419 5.534284 5.539047 38 H 3.965261 2.857067 4.912962 5.016157 4.171159 39 H 3.354542 1.083655 6.545797 3.873018 2.148836 40 H 2.153662 3.872015 8.655574 1.082655 3.413030 41 H 3.838873 2.167469 8.869242 3.400129 1.083191 42 H 3.332646 4.692420 7.093018 3.994665 5.203364 43 H 7.565672 8.280498 2.213379 8.912743 9.543115 44 H 5.410131 4.677731 8.122163 5.880258 5.194377 45 H 9.247507 9.496960 2.735808 10.612767 10.839244 46 H 7.329021 6.549532 2.671905 8.579641 7.910198 47 H 11.255868 11.132263 4.655720 12.617939 12.509618 48 H 9.760638 8.769661 4.633413 10.982167 10.093801 21 22 23 24 25 21 C 0.000000 22 C 6.833451 0.000000 23 C 4.757188 8.824708 0.000000 24 C 7.932463 2.537238 9.767549 0.000000 25 C 2.090775 7.697100 5.221536 8.159941 0.000000 26 C 9.011454 3.023499 11.071178 1.401224 9.319398 27 C 8.103525 3.767201 9.712502 1.400754 7.984183 28 C 10.088413 4.405482 12.173351 2.421830 10.193943 29 C 9.283896 4.948692 10.946895 2.421697 8.984927 30 C 10.210884 5.204352 12.116713 2.791930 10.041310 31 C 11.473343 6.618079 13.393381 4.229790 11.160282 32 H 4.771153 4.231442 4.837285 5.696810 5.926102 33 H 3.246591 3.812906 6.102376 4.689516 3.887770 34 H 2.643425 4.440229 5.188506 5.969245 4.134346 35 H 6.320453 4.866947 5.698936 4.856461 6.510032 36 H 5.985169 5.799258 4.305042 6.371328 6.461194 37 H 6.875983 4.680842 5.931342 5.328886 7.536115 38 H 3.770987 5.616303 5.062144 5.617471 3.252432 39 H 4.681279 7.214994 3.372756 7.352406 4.242192 40 H 4.580627 8.522713 2.162814 9.985752 5.830735 41 H 5.643041 9.387546 2.141176 9.780423 5.305396 42 H 1.081180 6.858151 4.880267 8.272217 3.151691 43 H 7.552426 1.079867 9.795111 2.942256 8.481960 44 H 3.134988 8.546390 5.756166 8.771886 1.080450 45 H 9.152177 2.727461 11.316634 2.161804 9.681699 46 H 7.462666 4.030476 8.801202 2.146216 7.228821 47 H 10.960409 5.069732 13.168233 3.406367 11.127523 48 H 9.616898 5.891078 11.098621 3.406497 9.094071 26 27 28 29 30 26 C 0.000000 27 C 2.416403 0.000000 28 C 1.385708 2.791311 0.000000 29 C 2.790469 1.386779 2.428153 0.000000 30 C 2.407529 2.408028 1.400187 1.399138 0.000000 31 C 3.721544 3.722675 2.455472 2.455474 1.437860 32 H 6.806844 6.149212 8.076149 7.528152 8.390476 33 H 5.785612 4.973417 6.885803 6.216997 7.070512 34 H 6.997329 6.439901 8.230257 7.760856 8.565928 35 H 6.180181 4.648666 7.118634 5.831908 6.968616 36 H 7.650725 6.338276 8.706055 7.573009 8.671353 37 H 6.464927 5.523986 7.556108 6.764538 7.685808 38 H 6.953207 5.264744 7.815743 6.353780 7.554216 39 H 8.742591 6.943209 9.628359 8.022194 9.307778 40 H 11.156497 10.229210 12.391863 11.560901 12.576396 41 H 11.161487 9.420592 12.092781 10.499787 11.791508 42 H 9.282087 8.603985 10.438784 9.839277 10.691134 43 H 2.916689 4.305435 4.248082 5.303898 5.278892 44 H 9.937548 8.452616 10.711105 9.344341 10.438936 45 H 1.084561 3.403864 2.134024 3.874907 3.386261 46 H 3.394080 1.083580 3.874804 2.149068 3.394967 47 H 2.149447 3.875385 1.084110 3.408709 2.156476 48 H 3.874645 2.150666 3.408601 1.084207 2.155025 31 32 33 34 35 31 C 0.000000 32 H 9.799372 0.000000 33 H 8.396236 3.330551 0.000000 34 H 9.944693 2.563787 1.782816 0.000000 35 H 8.216615 3.061726 4.264409 4.697746 0.000000 36 H 9.954882 2.504341 4.745745 4.523209 1.777706 37 H 8.997546 2.488857 4.908179 4.832387 1.774784 38 H 8.734564 4.038604 2.563199 3.505209 3.447845 39 H 10.464397 4.297930 4.512710 4.669946 3.444219 40 H 13.941185 4.520805 6.127635 4.696397 6.458994 41 H 12.941271 5.783196 6.577300 6.217534 5.487993 42 H 12.000372 4.679168 3.638089 2.535561 6.706001 43 H 6.621032 5.167885 4.627618 5.201844 5.929598 44 H 11.469721 6.866423 4.777101 5.186098 7.124433 45 H 4.587328 6.828946 5.987013 6.998943 6.639325 46 H 4.601619 5.586522 4.474057 5.942224 3.802261 47 H 2.673532 8.952810 7.778829 9.069225 8.135375 48 H 2.673040 8.063454 6.705652 8.302886 6.057309 36 37 38 39 40 36 H 0.000000 37 H 1.774220 0.000000 38 H 3.960995 4.799557 0.000000 39 H 3.088317 4.628428 2.395443 0.000000 40 H 4.982118 6.204363 5.991492 4.955608 0.000000 41 H 4.457602 6.227854 4.731087 2.502831 4.297045 42 H 6.205942 6.992091 4.581726 5.345166 4.209224 43 H 6.844020 5.658548 6.593957 8.269746 9.363401 44 H 7.147930 8.297372 3.770121 4.604481 6.606767 45 H 7.954773 6.670112 7.471784 9.246657 11.195612 46 H 5.516656 4.927492 4.347779 5.921529 9.466669 47 H 9.688713 8.464813 8.848666 10.687902 13.299985 48 H 7.824805 7.183984 6.449008 8.000987 11.901114 41 42 43 44 45 41 H 0.000000 42 H 6.126577 0.000000 43 H 10.429713 7.508868 0.000000 44 H 5.510109 4.167958 9.334366 0.000000 45 H 11.600181 9.301246 2.266050 10.378974 0.000000 46 H 8.398371 8.029488 4.774463 7.666315 4.294824 47 H 13.146086 11.264347 4.704344 11.654781 2.461840 48 H 10.443930 10.262301 6.324103 9.339528 4.959051 46 47 48 46 H 0.000000 47 H 4.958896 0.000000 48 H 2.485690 4.301023 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2893796 0.0617654 0.0598740 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3108.1897359775 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : TetraHydroFuran, Eps= 7.425700 Eps(inf)= 1.974025 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-44069.chk" B after Tr= -0.000429 -0.000141 0.000226 Rot= 1.000000 0.000005 0.000012 0.000010 Ang= 0.00 deg. ExpMin= 1.17D-01 ExpMax= 2.19D+04 ExpMxC= 3.30D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 1009 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 1009 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= 41403675. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 1667. Iteration 1 A*A^-1 deviation from orthogonality is 2.52D-15 for 1344 232. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 1667. Iteration 1 A^-1*A deviation from orthogonality is 2.37D-15 for 2253 2121. Error on total polarization charges = 0.00945 SCF Done: E(RM062X) = -1794.87981412 A.U. after 10 cycles NFock= 10 Conv=0.79D-08 -V/T= 2.0070 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000020206 -0.000010074 -0.000005605 2 9 0.000000119 -0.000004273 -0.000000872 3 9 -0.000002008 0.000001417 -0.000000047 4 8 0.000001545 0.000003859 0.000000399 5 7 0.000026583 0.000026344 0.000032846 6 7 -0.000002167 -0.000001278 0.000004509 7 7 -0.000007076 -0.000004353 0.000000223 8 7 -0.000002707 -0.000001712 0.000002486 9 7 0.020418319 0.005847677 -0.009564396 10 6 0.000005702 -0.000003494 -0.000004350 11 6 0.000004029 0.000002034 -0.000001653 12 6 -0.000002803 -0.000015852 -0.000010702 13 6 -0.000004917 0.000019078 0.000010319 14 6 0.000007798 0.000002940 -0.000002458 15 6 -0.000014279 -0.000019392 0.000022293 16 6 -0.000000721 0.000006295 0.000001475 17 6 0.000001955 -0.000011405 -0.000001631 18 6 -0.000003419 -0.000019058 0.000021255 19 6 -0.000000114 -0.000001994 -0.000000399 20 6 -0.000001310 0.000003593 0.000001009 21 6 -0.000013366 -0.000018026 -0.000012406 22 6 0.000002652 0.000021001 -0.000014586 23 6 0.000001658 -0.000000553 0.000000209 24 6 0.000055958 0.000016111 -0.000029653 25 6 -0.000001663 -0.000000794 0.000004122 26 6 -0.000093546 -0.000023056 -0.000001594 27 6 -0.000059648 -0.000018851 0.000067553 28 6 0.000006929 0.000079823 -0.000238967 29 6 0.000211397 -0.000011723 0.000139027 30 6 -0.000510715 -0.000144876 0.000234005 31 6 -0.019980692 -0.005716478 0.009357944 32 1 -0.000014683 -0.000000726 -0.000013927 33 1 -0.000000893 0.000000956 -0.000000045 34 1 0.000005756 -0.000004827 0.000001197 35 1 -0.000004031 0.000004128 -0.000004080 36 1 -0.000001423 -0.000003264 -0.000000418 37 1 0.000004564 0.000002160 -0.000004271 38 1 -0.000007137 -0.000002027 -0.000003279 39 1 -0.000000101 0.000002661 0.000000968 40 1 -0.000000080 -0.000000060 0.000000078 41 1 -0.000000453 0.000001824 0.000000418 42 1 0.000006520 0.000003909 0.000008925 43 1 0.000000752 -0.000004946 -0.000005125 44 1 -0.000000421 0.000001169 0.000005858 45 1 -0.000010397 -0.000006441 0.000003749 46 1 -0.000007851 -0.000000884 0.000005072 47 1 0.000006120 -0.000002803 0.000000499 48 1 0.000000472 0.000006238 -0.000005972 ------------------------------------------------------------------- Cartesian Forces: Max 0.020418319 RMS 0.002716402 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.023292767 RMS 0.001445033 Search for a local minimum. Step number 140 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 63 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 -1 0 0 0 -1 0 0 -1 ITU= 0 -1 -1 0 0 -1 0 -1 0 0 -1 -1 0 -1 0 0 -1 -1 0 0 Use linear search instead of GDIIS. Skip linear search -- no minimum in search direction. Steepest descent instead of Quadratic search. Steepest descent step scaled to max of 0.05000. Iteration 1 RMS(Cart)= 0.00313659 RMS(Int)= 0.00000013 Iteration 2 RMS(Cart)= 0.00000035 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29790 -0.00001 0.00000 -0.00003 -0.00003 3.29787 R2 3.24211 0.00002 0.00000 0.00005 0.00005 3.24215 R3 2.55464 -0.00000 0.00000 -0.00000 -0.00000 2.55464 R4 2.53213 0.00000 0.00000 0.00000 0.00000 2.53214 R5 2.65868 0.00000 0.00000 0.00000 0.00000 2.65868 R6 1.83934 -0.00000 0.00000 -0.00000 -0.00000 1.83933 R7 2.54913 -0.00000 0.00000 -0.00000 -0.00000 2.54913 R8 2.74124 0.00000 0.00000 0.00001 0.00001 2.74124 R9 2.53555 -0.00000 0.00000 -0.00000 -0.00000 2.53555 R10 2.44878 0.00001 0.00000 0.00003 0.00003 2.44881 R11 2.60880 0.00001 0.00000 0.00002 0.00002 2.60883 R12 2.49834 0.00000 0.00000 0.00000 0.00000 2.49834 R13 2.49887 0.00000 0.00000 0.00000 0.00000 2.49887 R14 2.56131 -0.00000 0.00000 -0.00000 -0.00000 2.56131 R15 2.17104 0.02329 0.00000 0.05000 0.05000 2.22104 R16 2.93983 0.00000 0.00000 0.00000 0.00000 2.93983 R17 2.92471 -0.00000 0.00000 -0.00000 -0.00000 2.92471 R18 2.89469 0.00000 0.00000 0.00000 0.00000 2.89469 R19 2.89269 -0.00000 0.00000 -0.00000 -0.00000 2.89269 R20 2.84857 0.00000 0.00000 0.00001 0.00001 2.84858 R21 2.06947 0.00000 0.00000 0.00000 0.00000 2.06947 R22 2.06506 -0.00000 0.00000 -0.00000 -0.00000 2.06506 R23 2.05967 -0.00000 0.00000 -0.00000 -0.00000 2.05967 R24 2.63333 0.00000 0.00000 0.00000 0.00000 2.63333 R25 2.63704 -0.00000 0.00000 -0.00000 -0.00000 2.63704 R26 2.06065 -0.00000 0.00000 -0.00000 -0.00000 2.06065 R27 2.06426 0.00000 0.00000 0.00000 0.00000 2.06426 R28 2.06364 0.00000 0.00000 0.00000 0.00000 2.06364 R29 2.61507 0.00000 0.00000 0.00000 0.00000 2.61507 R30 2.63055 0.00000 0.00000 0.00000 0.00000 2.63055 R31 2.04781 0.00000 0.00000 0.00000 0.00000 2.04781 R32 2.58574 -0.00001 0.00000 -0.00002 -0.00002 2.58573 R33 2.78746 0.00004 0.00000 0.00010 0.00010 2.78756 R34 2.62053 -0.00000 0.00000 -0.00000 -0.00000 2.62053 R35 2.04592 0.00000 0.00000 0.00000 0.00000 2.04592 R36 2.61807 -0.00000 0.00000 -0.00000 -0.00000 2.61807 R37 2.04693 0.00000 0.00000 0.00000 0.00000 2.04693 R38 2.04313 -0.00000 0.00000 -0.00000 -0.00000 2.04313 R39 2.04065 -0.00000 0.00000 -0.00001 -0.00001 2.04065 R40 2.64793 -0.00007 0.00000 -0.00015 -0.00015 2.64778 R41 2.64704 -0.00007 0.00000 -0.00015 -0.00015 2.64690 R42 2.04175 0.00000 0.00000 0.00000 0.00000 2.04175 R43 2.61861 0.00009 0.00000 0.00019 0.00019 2.61880 R44 2.04952 0.00001 0.00000 0.00002 0.00002 2.04954 R45 2.62063 0.00009 0.00000 0.00019 0.00019 2.62082 R46 2.04767 0.00000 0.00000 0.00001 0.00001 2.04768 R47 2.64597 -0.00017 0.00000 -0.00037 -0.00037 2.64560 R48 2.04867 0.00001 0.00000 0.00001 0.00001 2.04868 R49 2.64399 -0.00018 0.00000 -0.00038 -0.00038 2.64361 R50 2.04885 0.00001 0.00000 0.00001 0.00001 2.04887 R51 2.71716 0.00050 0.00000 0.00107 0.00107 2.71824 A1 1.56070 -0.00000 0.00000 -0.00001 -0.00001 1.56069 A2 1.87646 -0.00000 0.00000 -0.00000 -0.00000 1.87645 A3 2.09763 0.00000 0.00000 0.00000 0.00000 2.09763 A4 1.91307 -0.00000 0.00000 -0.00000 -0.00000 1.91307 A5 2.26406 -0.00000 0.00000 -0.00000 -0.00000 2.26405 A6 1.95076 0.00001 0.00000 0.00003 0.00003 1.95079 A7 1.79293 0.00000 0.00000 0.00000 0.00000 1.79293 A8 1.79177 -0.00000 0.00000 -0.00000 -0.00000 1.79177 A9 1.87137 0.00000 0.00000 0.00000 0.00000 1.87137 A10 1.90147 0.00000 0.00000 0.00000 0.00000 1.90147 A11 1.92969 -0.00000 0.00000 -0.00000 -0.00000 1.92969 A12 1.92140 -0.00000 0.00000 -0.00000 -0.00000 1.92140 A13 1.91073 -0.00000 0.00000 -0.00000 -0.00000 1.91073 A14 1.92837 0.00000 0.00000 0.00000 0.00000 1.92838 A15 1.94036 -0.00000 0.00000 -0.00000 -0.00000 1.94036 A16 1.94835 0.00000 0.00000 0.00000 0.00000 1.94835 A17 1.85795 -0.00000 0.00000 -0.00000 -0.00000 1.85795 A18 1.92053 0.00000 0.00000 0.00000 0.00000 1.92053 A19 1.91222 -0.00000 0.00000 -0.00000 -0.00000 1.91222 A20 1.88229 -0.00000 0.00000 -0.00000 -0.00000 1.88229 A21 1.92776 0.00000 0.00000 0.00000 0.00000 1.92776 A22 1.89944 0.00000 0.00000 0.00000 0.00000 1.89944 A23 1.87786 -0.00000 0.00000 -0.00000 -0.00000 1.87786 A24 1.89343 -0.00000 0.00000 -0.00000 -0.00000 1.89343 A25 1.95311 -0.00000 0.00000 -0.00000 -0.00000 1.95311 A26 1.91164 -0.00000 0.00000 -0.00000 -0.00000 1.91164 A27 2.13272 0.00000 0.00000 0.00000 0.00000 2.13272 A28 2.11512 -0.00000 0.00000 -0.00000 -0.00000 2.11511 A29 2.03535 -0.00000 0.00000 -0.00000 -0.00000 2.03535 A30 1.91672 -0.00000 0.00000 -0.00000 -0.00000 1.91672 A31 1.92916 0.00000 0.00000 0.00000 0.00000 1.92916 A32 1.91893 -0.00000 0.00000 -0.00000 -0.00000 1.91893 A33 1.90343 -0.00000 0.00000 -0.00000 -0.00000 1.90343 A34 1.89924 0.00000 0.00000 0.00000 0.00000 1.89925 A35 1.89592 -0.00000 0.00000 -0.00000 -0.00000 1.89592 A36 1.98864 -0.00000 0.00000 -0.00001 -0.00001 1.98864 A37 2.11413 0.00000 0.00000 0.00000 0.00000 2.11413 A38 2.18041 0.00000 0.00000 0.00001 0.00001 2.18042 A39 2.07461 0.00000 0.00000 0.00000 0.00000 2.07461 A40 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Maximum Force 0.023293 0.000002 NO RMS Force 0.001445 0.000001 NO Maximum Displacement 0.044380 0.000006 NO RMS Displacement 0.003137 0.000004 NO Predicted change in Energy=-7.326303D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.754543 -1.550325 2.613524 2 9 0 -3.556356 -0.924334 1.740553 3 9 0 -6.938887 -0.986336 -1.491850 4 8 0 -0.784013 0.307298 -1.221475 5 7 0 -2.203231 2.003399 0.787030 6 7 0 1.568402 -1.038407 0.239549 7 7 0 -1.992786 2.743697 -0.320812 8 7 0 -3.828377 3.466198 0.769764 9 7 0 8.710223 0.782062 -1.740458 10 6 0 -1.506932 -0.179772 -0.117140 11 6 0 -0.867880 -1.538891 0.288547 12 6 0 -1.387636 0.832430 1.047574 13 6 0 -2.976670 -0.397476 -0.489840 14 6 0 -0.780728 -2.488277 -0.909053 15 6 0 0.497499 -1.350770 0.898972 16 6 0 -3.935213 -0.764218 0.452783 17 6 0 -3.420511 -0.237291 -1.803100 18 6 0 2.667442 -0.932567 1.068268 19 6 0 -5.270554 -0.968215 0.152370 20 6 0 -4.752168 -0.432964 -2.158264 21 6 0 -3.306601 2.436922 1.415468 22 6 0 2.413236 -1.172385 2.391195 23 6 0 -5.652430 -0.795144 -1.169454 24 6 0 3.972273 -0.574499 0.480764 25 6 0 -2.991181 3.609657 -0.286454 26 6 0 5.155417 -0.655775 1.226933 27 6 0 4.033170 -0.143889 -0.850687 28 6 0 6.372358 -0.306903 0.663189 29 6 0 5.245937 0.205876 -1.425399 30 6 0 6.418960 0.126190 -0.667313 31 6 0 7.679853 0.487150 -1.258018 32 1 0 -1.520659 -1.972523 1.053483 33 1 0 -0.342997 1.141894 1.132042 34 1 0 -1.718482 0.404400 1.993767 35 1 0 -0.119633 -2.067328 -1.667234 36 1 0 -1.769511 -2.645936 -1.345748 37 1 0 -0.381976 -3.453800 -0.590791 38 1 0 -1.022171 1.243895 -1.337437 39 1 0 -2.694458 0.039449 -2.558461 40 1 0 -5.981120 -1.248593 0.919590 41 1 0 -5.093968 -0.309611 -3.178685 42 1 0 -3.676255 1.981521 2.323718 43 1 0 3.091984 -1.141117 3.230498 44 1 0 -3.111725 4.368441 -1.046117 45 1 0 5.132138 -1.005178 2.253415 46 1 0 3.116607 -0.085529 -1.425717 47 1 0 7.286165 -0.372840 1.242773 48 1 0 5.290500 0.541228 -2.455482 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.442724 0.000000 3 F 8.738480 4.679079 0.000000 4 O 4.530468 4.239860 6.295162 0.000000 5 N 4.971264 3.363299 6.046342 2.987479 0.000000 6 N 2.561286 5.341271 8.681845 3.078859 4.876222 7 N 5.881902 4.488700 6.304632 2.865024 1.348940 8 N 7.040462 4.504798 5.883471 4.817865 2.186590 9 N 9.364296 12.864610 15.750673 9.520256 11.268688 10 C 3.801211 2.864530 5.660964 1.406913 2.463451 11 C 2.835119 3.116714 6.350769 2.386549 3.818308 12 C 3.566322 2.875725 6.369692 2.405973 1.450602 13 C 4.988173 2.363952 4.129158 2.416555 2.827155 14 C 3.955421 4.143723 6.365407 2.812981 5.007532 15 C 1.745160 4.162193 7.819762 2.981234 4.307775 16 C 5.223080 1.351858 3.585107 3.725768 3.281949 17 C 6.217853 3.612196 3.610667 2.754267 3.634727 18 C 2.535473 6.260008 9.941763 4.323509 5.694071 19 C 6.534365 2.337248 2.342460 4.862452 4.317611 20 C 7.371725 4.107577 2.352035 4.143889 4.594312 21 C 5.816044 3.386163 5.776218 4.225188 1.341754 22 C 1.715673 6.010066 10.127924 5.046112 5.828440 23 C 7.478671 3.588643 1.339950 4.991950 4.853519 24 C 3.981795 7.641316 11.095685 5.128103 6.698970 25 C 7.004693 4.998525 6.177419 4.080616 2.086455 26 C 4.700058 8.731032 12.400533 6.496079 7.836735 27 C 4.972748 8.057576 11.023015 4.852454 6.796003 28 C 6.075340 10.006063 13.501669 7.425823 8.882204 29 C 6.290450 9.422366 12.243191 6.034250 7.975966 30 C 6.757234 10.315442 13.429432 7.226529 8.943221 31 C 8.191463 11.714782 14.694672 8.465856 10.205713 32 H 2.790793 2.390571 6.066999 3.303886 4.042878 33 H 3.263039 3.868496 7.410799 2.535762 2.078869 34 H 3.212616 2.281980 6.429331 3.349692 2.061066 35 H 4.399586 4.972978 6.906630 2.505784 5.189953 36 H 4.821519 3.960048 5.431212 3.115805 5.133534 37 H 3.896476 4.680817 7.063524 3.834744 5.915774 38 H 5.155042 4.538428 6.324975 0.973334 2.546588 39 H 6.416574 4.489239 4.495005 2.347142 3.910334 40 H 6.951949 2.580426 2.607900 5.832227 4.986529 41 H 8.324310 5.190476 2.589806 4.773569 5.425244 42 H 5.673614 2.966218 5.831938 4.872009 2.128776 43 H 2.451885 6.816697 11.087962 6.077938 6.625543 44 H 7.960703 5.998057 6.596930 4.684215 3.127173 45 H 4.426083 8.703993 12.638711 6.985578 8.062844 46 H 4.903106 7.433526 10.095979 3.925668 6.128666 47 H 6.776985 10.867944 14.498505 8.465394 9.793000 48 H 7.116483 9.900578 12.362036 6.203000 8.295048 6 7 8 9 10 6 N 0.000000 7 N 5.224976 0.000000 8 N 7.049668 2.254053 0.000000 9 N 7.631523 10.973506 13.066074 0.000000 10 C 3.212812 2.970557 4.412346 10.389925 0.000000 11 C 2.487640 4.469597 5.834984 10.061995 1.555691 12 C 3.590417 2.427267 3.601545 10.475801 1.547689 13 C 4.647632 3.295992 4.152106 11.812655 1.531806 14 C 2.989954 5.402654 6.896548 10.072959 2.546310 15 C 1.295856 4.945104 6.475575 8.886192 2.534060 16 C 5.514565 4.083741 4.243621 12.927039 2.561823 17 C 5.450088 3.622412 4.527893 12.173648 2.550991 18 C 1.380531 6.096080 7.850726 6.880705 4.404235 19 C 6.839873 4.974530 4.703730 14.216484 3.854755 20 C 6.787170 4.591469 4.962882 13.523566 3.842116 21 C 6.101341 2.198838 1.322344 12.534054 3.526299 22 C 2.315442 6.488737 7.943753 7.780904 4.758648 23 C 7.361039 5.161064 5.024616 14.460271 4.321019 24 C 2.460079 6.872764 8.789817 5.405762 5.525847 25 C 6.532302 1.322066 1.355386 12.125687 4.073258 26 C 3.740054 8.065279 9.894858 4.848653 6.813222 27 C 2.839693 6.703065 8.801279 4.850145 5.588570 28 C 4.877761 8.958240 10.876701 3.525475 7.918856 29 C 4.224281 7.749823 9.888964 3.525980 6.889231 30 C 5.070167 8.816399 10.873305 2.613751 7.950853 31 C 6.474555 9.976488 12.059269 1.175323 9.281347 32 H 3.328267 4.935010 5.914875 10.957409 2.141145 33 H 3.033761 2.719993 4.204938 9.504816 2.159167 34 H 3.995320 3.302246 3.914645 11.083545 2.200440 35 H 2.746627 5.335496 7.093211 9.278510 2.808960 36 H 4.029762 5.490764 6.787672 11.033214 2.767741 37 H 3.213653 6.409100 7.849533 10.096155 3.494157 38 H 3.795636 2.055487 4.153759 9.751677 1.936736 39 H 5.211776 3.579437 4.909731 11.458070 2.723661 40 H 7.583002 5.777870 5.185172 15.067680 4.715458 41 H 7.523473 5.206482 5.607914 13.921780 4.717706 42 H 6.400793 3.226223 2.154572 13.091259 3.915985 43 H 3.358218 7.318365 8.670292 7.744265 5.768959 44 H 7.265709 2.101876 2.150594 12.373467 4.911680 45 H 4.093528 8.452530 10.123500 5.652251 7.097751 46 H 2.465365 5.944009 8.103561 5.669243 4.806076 47 H 5.843137 9.912444 11.768389 3.501629 8.899730 48 H 4.859264 7.902781 10.105027 3.501967 7.224456 11 12 13 14 15 11 C 0.000000 12 C 2.543508 0.000000 13 C 2.521054 2.530087 0.000000 14 C 1.530743 3.901772 3.060940 0.000000 15 C 1.507404 2.888283 3.861012 2.489325 0.000000 16 C 3.167905 3.064835 1.393501 3.844184 4.493557 17 C 3.547545 3.661042 1.395459 3.582557 4.887927 18 C 3.670707 4.422589 5.879627 4.268478 2.216350 19 C 4.441595 4.372731 2.449507 4.857546 5.828739 20 C 4.722040 4.816503 2.436656 4.642971 6.143945 21 C 4.798375 2.528274 3.431161 6.003418 5.393010 22 C 3.914227 4.502358 6.160513 4.777511 2.434872 23 C 5.056763 5.074710 2.789213 5.164107 6.512199 24 C 4.939036 5.570399 7.018633 5.308969 3.584906 25 C 5.598802 3.473323 4.012317 6.516021 6.179155 26 C 6.159591 6.712560 8.315338 6.569498 4.720887 27 C 5.221511 5.825953 7.023701 5.354734 4.125390 28 C 7.353855 7.852600 9.420297 7.641791 5.971534 29 C 6.584875 7.107211 8.297624 6.621613 5.511217 30 C 7.535529 8.023874 9.411885 7.663509 6.300663 31 C 8.919666 9.362389 10.720734 8.975320 7.721189 32 H 1.095118 2.808112 2.642458 2.159872 2.117407 33 H 2.858951 1.092782 3.454909 4.187580 2.640858 34 H 2.721705 1.089931 2.897299 4.203966 3.031463 35 H 2.159675 4.169725 3.512452 1.090451 2.734907 36 H 2.170117 4.239440 2.691725 1.092361 3.443190 37 H 2.162455 4.697591 4.010454 1.092029 2.723161 38 H 3.226690 2.447681 2.689346 3.764428 3.747426 39 H 3.732694 3.916643 2.133012 3.573838 4.906642 40 H 5.160205 5.044516 3.426020 5.650206 6.479457 41 H 5.602915 5.736064 3.423531 5.338714 6.998271 42 H 4.941882 2.861247 3.750354 6.230087 5.527593 43 H 4.949123 5.359761 7.156987 5.826544 3.494470 44 H 6.458540 4.456388 4.800171 7.243405 7.036991 45 H 6.336069 6.880284 8.581813 6.867516 4.840851 46 H 4.574615 5.219964 6.172617 4.607533 3.723539 47 H 8.292085 8.759315 10.408090 8.612792 6.867353 48 H 7.055652 7.546767 8.549328 6.959106 6.148567 16 17 18 19 20 16 C 0.000000 17 C 2.373095 0.000000 18 C 6.633416 6.766930 0.000000 19 C 1.383836 2.789404 7.990740 0.000000 20 C 2.755851 1.392027 8.106215 2.427807 0.000000 21 C 3.401355 4.186117 6.867547 4.128860 4.805983 22 C 6.650326 7.245627 1.368308 8.005914 8.519820 23 C 2.362509 2.386246 8.616644 1.386723 1.385421 24 C 7.909811 7.744869 1.475113 9.257036 9.115940 25 C 4.535245 4.157349 7.381537 5.132740 4.790358 26 C 9.124177 9.105095 2.508347 10.485856 10.472318 27 C 8.098084 7.514864 2.483872 9.393877 8.886816 28 C 10.319856 10.098896 3.779146 11.672861 11.477437 29 C 9.421367 8.685987 3.763385 10.698805 10.045263 30 C 10.452575 9.911474 4.266977 11.769212 11.284046 31 C 11.806884 11.137325 5.705390 13.108025 12.498488 32 H 2.766027 3.844546 4.315312 3.985267 4.809180 33 H 4.122945 4.470829 3.656528 5.449142 5.722507 34 H 2.941801 4.210091 4.677644 4.229898 5.209970 35 H 4.555350 3.776677 4.066748 5.572342 4.936866 36 H 3.386124 2.955764 5.333823 4.161299 3.801798 37 H 4.576941 4.587845 4.290460 5.534313 5.539044 38 H 3.965251 2.857060 4.913007 5.016146 4.171150 39 H 3.354541 1.083655 6.545835 3.873017 2.148837 40 H 2.153663 3.872014 8.655611 1.082655 3.413029 41 H 3.838873 2.167470 8.869283 3.400128 1.083191 42 H 3.332648 4.692458 7.092993 3.994682 5.203411 43 H 7.565662 8.280495 2.213361 8.912733 9.543110 44 H 5.410086 4.677728 8.122197 5.880205 5.194363 45 H 9.247550 9.496988 2.735795 10.612812 10.839274 46 H 7.329226 6.549761 2.671926 8.579859 7.910434 47 H 11.255958 11.132324 4.655787 12.618029 12.509682 48 H 9.760941 8.770028 4.633500 10.982494 10.094185 21 22 23 24 25 21 C 0.000000 22 C 6.833423 0.000000 23 C 4.757203 8.824710 0.000000 24 C 7.932486 2.537284 9.767641 0.000000 25 C 2.090774 7.697106 5.221513 8.159992 0.000000 26 C 9.011441 3.023565 11.071208 1.401143 9.319405 27 C 8.103598 3.767199 9.712703 1.400677 7.984296 28 C 10.088446 4.405645 12.173434 2.421837 10.193975 29 C 9.284072 4.948755 10.947235 2.421706 8.985156 30 C 10.210975 5.204478 12.116908 2.792011 10.041432 31 C 11.473941 6.618766 13.394099 4.230439 11.160867 32 H 4.771145 4.231457 4.837272 5.696910 5.926094 33 H 3.246595 3.812895 6.102384 4.689533 3.887784 34 H 2.643425 4.440191 5.188528 5.969264 4.134349 35 H 6.320450 4.866948 5.698955 4.856555 6.510030 36 H 5.985182 5.799264 4.305063 6.371427 6.461193 37 H 6.875981 4.680844 5.931357 5.328986 7.536113 38 H 3.770998 5.616326 5.062134 5.617550 3.252445 39 H 4.681315 7.214996 3.372756 7.352491 4.242221 40 H 4.580607 8.522713 2.162813 9.985840 5.830683 41 H 5.643081 9.387548 2.141175 9.780515 5.305410 42 H 1.081180 6.858103 4.880306 8.272224 3.151690 43 H 7.552389 1.079864 9.795103 2.942279 8.481963 44 H 3.134988 8.546406 5.756127 8.771946 1.080450 45 H 9.152187 2.727521 11.316672 2.161727 9.681733 46 H 7.462754 4.030484 8.801434 2.146142 7.228928 47 H 10.960442 5.069870 13.168312 3.406348 11.127563 48 H 9.617071 5.891128 11.098985 3.406481 9.094293 26 27 28 29 30 26 C 0.000000 27 C 2.416189 0.000000 28 C 1.385808 2.791092 0.000000 29 C 2.790250 1.386878 2.427749 0.000000 30 C 2.407525 2.408020 1.399991 1.398938 0.000000 31 C 3.722101 3.723227 2.455830 2.455825 1.438428 32 H 6.806901 6.149373 8.076282 7.528419 8.390667 33 H 5.785600 4.973459 6.885842 6.217139 7.070601 34 H 6.997320 6.439957 8.230315 7.761007 8.566021 35 H 6.180196 4.648886 7.118701 5.832262 6.968827 36 H 7.650755 6.338489 8.706144 7.573354 8.671564 37 H 6.464966 5.524181 7.556220 6.764851 7.686021 38 H 6.953224 5.264916 7.815787 6.354085 7.554386 39 H 8.742601 6.943421 9.628403 8.022556 9.307973 40 H 11.156538 10.229382 12.391970 11.561196 12.576576 41 H 11.161505 9.420812 12.092834 10.500161 11.791710 42 H 9.282063 8.604037 10.438815 9.839426 10.691206 43 H 2.916777 4.305389 4.248276 5.303893 5.278993 44 H 9.937562 8.452742 10.711134 9.344587 10.439068 45 H 1.084569 3.403674 2.134140 3.874696 3.386230 46 H 3.393888 1.083583 3.874590 2.149177 3.394928 47 H 2.149510 3.875174 1.084117 3.408311 2.156271 48 H 3.874435 2.150728 3.408204 1.084214 2.154815 31 32 33 34 35 31 C 0.000000 32 H 9.800125 0.000000 33 H 8.396856 3.330564 0.000000 34 H 9.945333 2.563792 1.782814 0.000000 35 H 8.217347 3.061725 4.264381 4.697732 0.000000 36 H 9.955622 2.504340 4.745740 4.523219 1.777706 37 H 8.998298 2.488858 4.908165 4.832380 1.774784 38 H 8.735226 4.038605 2.563203 3.505213 3.447831 39 H 10.465081 4.297903 4.512712 4.669957 3.444201 40 H 13.941914 4.520808 6.127642 4.696416 6.459026 41 H 12.941959 5.783171 6.577307 6.217554 5.487994 42 H 12.000965 4.679162 3.638087 2.535558 6.706000 43 H 6.621675 5.167892 4.627607 5.201799 5.929597 44 H 11.470286 6.866413 4.777116 5.186101 7.124431 45 H 4.587816 6.829005 5.987028 6.998952 6.639333 46 H 4.602097 5.586718 4.474099 5.942305 3.802514 47 H 2.673674 8.952931 7.778868 9.069276 8.135433 48 H 2.673173 8.063725 6.705775 8.303033 6.057676 36 37 38 39 40 36 H 0.000000 37 H 1.774221 0.000000 38 H 3.960981 4.799548 0.000000 39 H 3.088283 4.628401 2.395440 0.000000 40 H 4.982165 6.204402 5.991481 4.955607 0.000000 41 H 4.457588 6.227841 4.731079 2.502833 4.297044 42 H 6.205965 6.992092 4.581736 5.345207 4.209230 43 H 6.844022 5.658546 6.593980 8.269746 9.363389 44 H 7.147922 8.297367 3.770132 4.604505 6.606702 45 H 7.954799 6.670136 7.471818 9.246675 11.195662 46 H 5.516905 4.927722 4.347947 5.921757 9.466880 47 H 9.688792 8.464908 8.848715 10.687947 13.300084 48 H 7.825170 7.184310 6.449308 8.001371 11.901428 41 42 43 44 45 41 H 0.000000 42 H 6.126633 0.000000 43 H 10.429710 7.508807 0.000000 44 H 5.510109 4.167957 9.334381 0.000000 45 H 11.600206 9.301242 2.266143 10.379016 0.000000 46 H 8.398611 8.029566 4.774433 7.666424 4.294663 47 H 13.146140 11.264374 4.704515 11.654822 2.461926 48 H 10.444335 10.262450 6.324092 9.339767 4.958847 46 47 48 46 H 0.000000 47 H 4.958689 0.000000 48 H 2.485769 4.300616 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2892345 0.0617184 0.0598265 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3107.3151617478 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : TetraHydroFuran, Eps= 7.425700 Eps(inf)= 1.974025 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-44069.chk" B after Tr= 0.000427 0.000147 -0.000218 Rot= 1.000000 -0.000006 -0.000012 -0.000010 Ang= -0.00 deg. ExpMin= 1.17D-01 ExpMax= 2.19D+04 ExpMxC= 3.30D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 1009 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 1009 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= 41425968. Iteration 1 A*A^-1 deviation from unit magnitude is 4.00D-15 for 241. Iteration 1 A*A^-1 deviation from orthogonality is 2.95D-15 for 1310 824. Iteration 1 A^-1*A deviation from unit magnitude is 3.22D-15 for 1473. Iteration 1 A^-1*A deviation from orthogonality is 2.40D-15 for 1344 232. Error on total polarization charges = 0.00946 SCF Done: E(RM062X) = -1794.87932443 A.U. after 10 cycles NFock= 10 Conv=0.84D-08 -V/T= 2.0070 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000038252 0.000003182 0.000002870 2 9 0.000002389 -0.000004439 -0.000000402 3 9 0.000002694 0.000001984 0.000001203 4 8 0.000004960 -0.000001893 0.000005346 5 7 0.000028497 0.000022906 0.000033425 6 7 0.000002660 0.000009371 -0.000011727 7 7 -0.000004895 -0.000004710 -0.000002610 8 7 -0.000000454 -0.000005571 0.000004769 9 7 -0.035993331 -0.010298537 0.016853894 10 6 0.000004030 0.000003423 -0.000006417 11 6 0.000000276 0.000001157 -0.000004022 12 6 -0.000005934 -0.000011895 -0.000011680 13 6 -0.000005787 0.000015497 0.000011873 14 6 0.000012461 -0.000000621 -0.000002991 15 6 0.000017942 -0.000009063 -0.000012155 16 6 -0.000002753 0.000006357 0.000000844 17 6 0.000002250 -0.000011221 -0.000003116 18 6 0.000016130 -0.000008602 -0.000044441 19 6 0.000001091 -0.000001727 0.000000180 20 6 0.000000270 0.000004108 0.000000627 21 6 -0.000017047 -0.000015390 -0.000010442 22 6 -0.000013995 0.000007108 0.000028802 23 6 -0.000002387 -0.000001080 -0.000000373 24 6 -0.000100779 -0.000023660 0.000045462 25 6 -0.000000246 -0.000001449 0.000003382 26 6 0.000168616 0.000017885 -0.000007752 27 6 0.000101882 0.000056926 -0.000114875 28 6 -0.000012675 -0.000134915 0.000419047 29 6 -0.000373925 0.000029882 -0.000245919 30 6 0.000900040 0.000256234 -0.000415629 31 6 0.035219636 0.010083409 -0.016493284 32 1 -0.000013157 -0.000000503 -0.000013246 33 1 -0.000000292 0.000003353 -0.000000200 34 1 0.000004117 -0.000004543 0.000002009 35 1 -0.000004470 0.000004450 -0.000004731 36 1 0.000000046 -0.000001376 0.000002278 37 1 0.000004023 0.000001996 -0.000005021 38 1 -0.000007952 0.000000931 -0.000003605 39 1 -0.000000782 0.000002606 0.000000433 40 1 0.000000101 -0.000000062 0.000000137 41 1 -0.000000116 0.000001942 0.000000602 42 1 0.000005981 0.000003870 0.000008981 43 1 0.000002400 -0.000006548 0.000002896 44 1 -0.000000287 0.000001026 0.000005829 45 1 0.000019491 0.000003341 -0.000012772 46 1 0.000013080 0.000006104 -0.000010869 47 1 -0.000009306 -0.000002504 -0.000007383 48 1 -0.000002748 0.000001258 0.000010772 ------------------------------------------------------------------- Cartesian Forces: Max 0.035993331 RMS 0.004788067 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.041057062 RMS 0.002547086 Search for a local minimum. Step number 141 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 63 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 -1 0 0 0 -1 0 0 ITU= -1 0 -1 -1 0 0 -1 0 -1 0 0 -1 -1 0 -1 0 0 -1 -1 0 Use linear search instead of GDIIS. Skip linear search -- no minimum in search direction. Steepest descent instead of Quadratic search. Steepest descent step scaled to max of 0.05000. Iteration 1 RMS(Cart)= 0.00313928 RMS(Int)= 0.00000015 Iteration 2 RMS(Cart)= 0.00000033 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29787 0.00002 0.00000 0.00002 0.00002 3.29790 R2 3.24215 -0.00004 0.00000 -0.00005 -0.00005 3.24211 R3 2.55464 0.00000 0.00000 0.00000 0.00000 2.55464 R4 2.53214 -0.00000 0.00000 -0.00000 -0.00000 2.53213 R5 2.65868 -0.00000 0.00000 -0.00000 -0.00000 2.65868 R6 1.83933 0.00000 0.00000 0.00000 0.00000 1.83934 R7 2.54913 0.00000 0.00000 0.00000 0.00000 2.54913 R8 2.74124 -0.00000 0.00000 -0.00001 -0.00001 2.74124 R9 2.53555 0.00000 0.00000 0.00000 0.00000 2.53555 R10 2.44881 -0.00002 0.00000 -0.00003 -0.00003 2.44879 R11 2.60883 -0.00002 0.00000 -0.00002 -0.00002 2.60880 R12 2.49834 -0.00000 0.00000 -0.00000 -0.00000 2.49834 R13 2.49887 -0.00000 0.00000 -0.00000 -0.00000 2.49887 R14 2.56131 0.00000 0.00000 0.00000 0.00000 2.56131 R15 2.22104 -0.04106 0.00000 -0.05000 -0.05000 2.17104 R16 2.93983 -0.00000 0.00000 -0.00000 -0.00000 2.93983 R17 2.92471 0.00000 0.00000 0.00000 0.00000 2.92471 R18 2.89469 -0.00000 0.00000 -0.00000 -0.00000 2.89469 R19 2.89269 0.00000 0.00000 0.00000 0.00000 2.89269 R20 2.84858 -0.00000 0.00000 -0.00001 -0.00001 2.84857 R21 2.06947 -0.00000 0.00000 -0.00000 -0.00000 2.06947 R22 2.06506 0.00000 0.00000 0.00000 0.00000 2.06506 R23 2.05967 0.00000 0.00000 0.00000 0.00000 2.05967 R24 2.63333 -0.00000 0.00000 -0.00000 -0.00000 2.63333 R25 2.63704 0.00000 0.00000 0.00000 0.00000 2.63704 R26 2.06065 0.00000 0.00000 0.00000 0.00000 2.06065 R27 2.06426 -0.00000 0.00000 -0.00000 -0.00000 2.06426 R28 2.06364 -0.00000 0.00000 -0.00000 -0.00000 2.06364 R29 2.61507 -0.00000 0.00000 -0.00000 -0.00000 2.61507 R30 2.63055 -0.00000 0.00000 -0.00000 -0.00000 2.63055 R31 2.04781 -0.00000 0.00000 -0.00000 -0.00000 2.04781 R32 2.58573 0.00001 0.00000 0.00002 0.00002 2.58574 R33 2.78756 -0.00008 0.00000 -0.00010 -0.00010 2.78746 R34 2.62053 0.00000 0.00000 0.00000 0.00000 2.62053 R35 2.04592 -0.00000 0.00000 -0.00000 -0.00000 2.04592 R36 2.61807 0.00000 0.00000 0.00000 0.00000 2.61807 R37 2.04693 -0.00000 0.00000 -0.00000 -0.00000 2.04693 R38 2.04313 0.00000 0.00000 0.00000 0.00000 2.04313 R39 2.04065 0.00000 0.00000 0.00001 0.00001 2.04065 R40 2.64778 0.00013 0.00000 0.00015 0.00015 2.64793 R41 2.64690 0.00012 0.00000 0.00015 0.00015 2.64704 R42 2.04175 -0.00000 0.00000 -0.00000 -0.00000 2.04175 R43 2.61880 -0.00016 0.00000 -0.00019 -0.00019 2.61861 R44 2.04954 -0.00001 0.00000 -0.00002 -0.00002 2.04952 R45 2.62082 -0.00015 0.00000 -0.00019 -0.00019 2.62063 R46 2.04768 -0.00001 0.00000 -0.00001 -0.00001 2.04767 R47 2.64560 0.00030 0.00000 0.00037 0.00037 2.64597 R48 2.04868 -0.00001 0.00000 -0.00001 -0.00001 2.04867 R49 2.64361 0.00031 0.00000 0.00038 0.00038 2.64399 R50 2.04887 -0.00001 0.00000 -0.00001 -0.00001 2.04885 R51 2.71824 -0.00088 0.00000 -0.00107 -0.00107 2.71716 A1 1.56069 0.00000 0.00000 0.00001 0.00001 1.56070 A2 1.87645 -0.00000 0.00000 -0.00000 -0.00000 1.87645 A3 2.09763 -0.00000 0.00000 -0.00000 -0.00000 2.09763 A4 1.91307 0.00000 0.00000 0.00000 0.00000 1.91307 A5 2.26405 0.00000 0.00000 0.00000 0.00000 2.26406 A6 1.95079 -0.00002 0.00000 -0.00003 -0.00003 1.95076 A7 1.79293 -0.00000 0.00000 -0.00000 -0.00000 1.79293 A8 1.79177 0.00000 0.00000 0.00000 0.00000 1.79177 A9 1.87137 -0.00000 0.00000 -0.00000 -0.00000 1.87137 A10 1.90147 -0.00000 0.00000 -0.00000 -0.00000 1.90147 A11 1.92969 0.00000 0.00000 0.00000 0.00000 1.92969 A12 1.92140 0.00000 0.00000 0.00000 0.00000 1.92140 A13 1.91073 -0.00000 0.00000 -0.00000 -0.00000 1.91073 A14 1.92838 0.00000 0.00000 0.00000 0.00000 1.92838 A15 1.94036 0.00000 0.00000 0.00000 0.00000 1.94036 A16 1.94835 -0.00000 0.00000 -0.00000 -0.00000 1.94835 A17 1.85795 0.00000 0.00000 0.00000 0.00000 1.85795 A18 1.92053 -0.00000 0.00000 -0.00000 -0.00000 1.92053 A19 1.91222 -0.00000 0.00000 -0.00000 -0.00000 1.91222 A20 1.88229 0.00000 0.00000 0.00000 0.00000 1.88229 A21 1.92776 -0.00000 0.00000 -0.00000 -0.00000 1.92776 A22 1.89944 -0.00000 0.00000 -0.00000 -0.00000 1.89944 A23 1.87786 0.00000 0.00000 0.00000 0.00000 1.87787 A24 1.89343 0.00000 0.00000 0.00000 0.00000 1.89343 A25 1.95311 0.00000 0.00000 0.00000 0.00000 1.95311 A26 1.91164 -0.00000 0.00000 -0.00000 -0.00000 1.91164 A27 2.13272 -0.00000 0.00000 -0.00000 -0.00000 2.13272 A28 2.11511 0.00000 0.00000 0.00000 0.00000 2.11512 A29 2.03535 0.00000 0.00000 0.00000 0.00000 2.03535 A30 1.91672 0.00000 0.00000 0.00000 0.00000 1.91672 A31 1.92916 -0.00000 0.00000 -0.00000 -0.00000 1.92916 A32 1.91893 0.00000 0.00000 0.00000 0.00000 1.91893 A33 1.90343 0.00000 0.00000 0.00000 0.00000 1.90343 A34 1.89925 0.00000 0.00000 0.00000 0.00000 1.89925 A35 1.89592 0.00000 0.00000 0.00000 0.00000 1.89592 A36 1.98864 0.00001 0.00000 0.00001 0.00001 1.98864 A37 2.11413 0.00000 0.00000 0.00000 0.00000 2.11413 A38 2.18042 -0.00001 0.00000 -0.00001 -0.00001 2.18041 A39 2.07461 -0.00000 0.00000 -0.00000 -0.00000 2.07461 A40 2.04853 0.00000 0.00000 0.00000 0.00000 2.04853 A41 2.16001 -0.00000 0.00000 -0.00000 -0.00000 2.16001 A42 2.12733 -0.00000 0.00000 -0.00000 -0.00000 2.12733 A43 2.06258 0.00000 0.00000 0.00000 0.00000 2.06259 A44 2.09324 0.00000 0.00000 0.00000 0.00000 2.09324 A45 2.00319 0.00003 0.00000 0.00004 0.00004 2.00323 A46 2.07571 -0.00002 0.00000 -0.00003 -0.00003 2.07568 A47 2.20427 -0.00001 0.00000 -0.00001 -0.00001 2.20426 A48 2.04234 -0.00000 0.00000 -0.00000 -0.00000 2.04234 A49 2.11490 0.00000 0.00000 0.00000 0.00000 2.11490 A50 2.12594 0.00000 0.00000 0.00000 0.00000 2.12594 A51 2.06721 -0.00000 0.00000 -0.00000 -0.00000 2.06721 A52 2.12494 -0.00000 0.00000 -0.00000 -0.00000 2.12494 A53 2.09104 0.00000 0.00000 0.00000 0.00000 2.09104 A54 1.92545 -0.00000 0.00000 -0.00000 -0.00000 1.92545 A55 2.13948 0.00000 0.00000 0.00000 0.00000 2.13948 A56 2.21824 0.00000 0.00000 0.00000 0.00000 2.21824 A57 1.92145 -0.00002 0.00000 -0.00002 -0.00002 1.92142 A58 2.10986 0.00001 0.00000 0.00001 0.00001 2.10987 A59 2.25184 0.00001 0.00000 0.00002 0.00002 2.25186 A60 2.06681 -0.00000 0.00000 -0.00000 -0.00000 2.06681 A61 2.08225 -0.00000 0.00000 -0.00000 -0.00000 2.08225 A62 2.13413 0.00000 0.00000 0.00000 0.00000 2.13413 A63 2.11853 -0.00004 0.00000 -0.00004 -0.00004 2.11849 A64 2.08481 -0.00006 0.00000 -0.00007 -0.00007 2.08474 A65 2.07984 0.00009 0.00000 0.00011 0.00011 2.07995 A66 2.00136 0.00000 0.00000 0.00000 0.00000 2.00136 A67 2.12467 -0.00000 0.00000 -0.00000 -0.00000 2.12467 A68 2.15715 0.00000 0.00000 0.00000 0.00000 2.15715 A69 2.10630 0.00001 0.00000 0.00001 0.00001 2.10632 A70 2.09970 0.00001 0.00000 0.00002 0.00002 2.09971 A71 2.07711 -0.00002 0.00000 -0.00003 -0.00003 2.07708 A72 2.10536 0.00001 0.00000 0.00001 0.00001 2.10537 A73 2.07628 0.00001 0.00000 0.00001 0.00001 2.07629 A74 2.10155 -0.00002 0.00000 -0.00003 -0.00003 2.10152 A75 2.08715 -0.00009 0.00000 -0.00011 -0.00011 2.08704 A76 2.10296 0.00004 0.00000 0.00005 0.00005 2.10302 A77 2.09305 0.00005 0.00000 0.00006 0.00006 2.09311 A78 2.08784 -0.00009 0.00000 -0.00011 -0.00011 2.08773 A79 2.10325 0.00005 0.00000 0.00005 0.00005 2.10331 A80 2.09209 0.00005 0.00000 0.00006 0.00006 2.09215 A81 2.09985 0.00007 0.00000 0.00009 0.00009 2.09993 A82 2.09103 -0.00004 0.00000 -0.00005 -0.00005 2.09099 A83 2.09230 -0.00003 0.00000 -0.00004 -0.00004 2.09226 A84 3.14138 -0.00000 0.00000 -0.00000 -0.00000 3.14138 A85 3.14156 -0.00000 0.00000 -0.00000 -0.00000 3.14156 D1 0.00637 -0.00000 0.00000 -0.00000 -0.00000 0.00637 D2 -3.13717 0.00000 0.00000 0.00000 0.00000 -3.13717 D3 -0.00627 0.00000 0.00000 0.00000 0.00000 -0.00627 D4 3.12705 -0.00000 0.00000 -0.00000 -0.00000 3.12705 D5 -2.89417 -0.00001 0.00000 -0.00001 -0.00001 -2.89418 D6 -0.81520 -0.00000 0.00000 -0.00001 -0.00001 -0.81521 D7 1.30715 -0.00000 0.00000 -0.00000 -0.00000 1.30714 D8 3.02974 -0.00001 0.00000 -0.00001 -0.00001 3.02973 D9 0.01419 0.00000 0.00000 0.00000 0.00000 0.01419 D10 -1.02157 0.00001 0.00000 0.00001 0.00001 -1.02156 D11 1.05525 0.00001 0.00000 0.00001 0.00001 1.05526 D12 3.12516 0.00001 0.00000 0.00001 0.00001 3.12517 D13 1.96545 -0.00000 0.00000 -0.00000 -0.00000 1.96545 D14 -2.24091 -0.00000 0.00000 -0.00001 -0.00001 -2.24092 D15 -0.17100 -0.00000 0.00000 -0.00001 -0.00001 -0.17100 D16 -0.02003 -0.00000 0.00000 -0.00000 -0.00000 -0.02003 D17 3.12794 0.00000 0.00000 0.00000 0.00000 3.12794 D18 -3.01988 0.00001 0.00000 0.00001 0.00001 -3.01987 D19 0.12809 0.00001 0.00000 0.00002 0.00002 0.12811 D20 -0.00450 0.00000 0.00000 0.00000 0.00000 -0.00450 D21 3.13912 -0.00000 0.00000 -0.00000 -0.00000 3.13912 D22 -0.00054 -0.00000 0.00000 -0.00000 -0.00000 -0.00054 D23 -3.13537 0.00001 0.00000 0.00001 0.00001 -3.13537 D24 -0.00418 -0.00000 0.00000 -0.00000 -0.00000 -0.00418 D25 3.13211 -0.00000 0.00000 -0.00000 -0.00000 3.13211 D26 0.01612 0.00000 0.00000 0.00000 0.00000 0.01612 D27 -3.13221 -0.00000 0.00000 -0.00000 -0.00000 -3.13221 D28 -0.00732 -0.00000 0.00000 -0.00000 -0.00000 -0.00732 D29 3.13969 -0.00000 0.00000 -0.00000 -0.00000 3.13969 D30 -0.92564 0.00001 0.00000 0.00001 0.00001 -0.92562 D31 1.22624 0.00001 0.00000 0.00001 0.00001 1.22625 D32 -3.00715 0.00001 0.00000 0.00001 0.00001 -3.00714 D33 -2.99173 0.00001 0.00000 0.00001 0.00001 -2.99172 D34 -0.83986 0.00001 0.00000 0.00001 0.00001 -0.83985 D35 1.20994 0.00001 0.00000 0.00001 0.00001 1.20995 D36 1.16837 0.00001 0.00000 0.00001 0.00001 1.16838 D37 -2.96294 0.00001 0.00000 0.00001 0.00001 -2.96293 D38 -0.91314 0.00001 0.00000 0.00001 0.00001 -0.91313 D39 1.29069 0.00000 0.00000 0.00000 0.00000 1.29069 D40 -0.78978 0.00000 0.00000 0.00001 0.00001 -0.78978 D41 -2.90080 0.00000 0.00000 0.00000 0.00000 -2.90079 D42 -2.94500 0.00000 0.00000 0.00000 0.00000 -2.94500 D43 1.25771 0.00000 0.00000 0.00000 0.00000 1.25771 D44 -0.85330 0.00000 0.00000 0.00000 0.00000 -0.85330 D45 -0.83246 0.00000 0.00000 0.00000 0.00000 -0.83246 D46 -2.91293 0.00000 0.00000 0.00000 0.00000 -2.91293 D47 1.25924 0.00000 0.00000 0.00000 0.00000 1.25924 D48 -3.04190 0.00000 0.00000 0.00001 0.00001 -3.04189 D49 0.10105 0.00001 0.00000 0.00001 0.00001 0.10106 D50 1.18337 0.00001 0.00000 0.00001 0.00001 1.18338 D51 -1.95686 0.00001 0.00000 0.00001 0.00001 -1.95685 D52 -0.93550 0.00000 0.00000 0.00001 0.00001 -0.93550 D53 2.20745 0.00001 0.00000 0.00001 0.00001 2.20746 D54 1.10755 -0.00000 0.00000 -0.00001 -0.00001 1.10754 D55 -0.99336 -0.00000 0.00000 -0.00000 -0.00000 -0.99336 D56 -3.08635 -0.00000 0.00000 -0.00000 -0.00000 -3.08636 D57 -1.06017 -0.00000 0.00000 -0.00000 -0.00000 -1.06018 D58 3.12210 -0.00000 0.00000 -0.00000 -0.00000 3.12210 D59 1.02911 -0.00000 0.00000 -0.00000 -0.00000 1.02911 D60 -3.12686 -0.00000 0.00000 -0.00000 -0.00000 -3.12687 D61 1.05542 -0.00000 0.00000 -0.00000 -0.00000 1.05541 D62 -1.03758 -0.00000 0.00000 -0.00000 -0.00000 -1.03758 D63 1.85881 0.00000 0.00000 0.00001 0.00001 1.85881 D64 -1.28495 0.00001 0.00000 0.00001 0.00001 -1.28494 D65 -2.26129 0.00000 0.00000 0.00001 0.00001 -2.26128 D66 0.87814 0.00001 0.00000 0.00001 0.00001 0.87815 D67 -0.17627 0.00000 0.00000 0.00000 0.00000 -0.17626 D68 2.96316 0.00001 0.00000 0.00001 0.00001 2.96317 D69 0.00788 0.00000 0.00000 0.00000 0.00000 0.00788 D70 3.14072 0.00000 0.00000 0.00000 0.00000 3.14072 D71 -3.13501 -0.00000 0.00000 -0.00000 -0.00000 -3.13502 D72 -0.00217 -0.00000 0.00000 -0.00000 -0.00000 -0.00217 D73 3.14020 -0.00000 0.00000 -0.00000 -0.00000 3.14019 D74 0.00766 -0.00000 0.00000 -0.00000 -0.00000 0.00766 D75 -0.00011 0.00000 0.00000 0.00000 0.00000 -0.00011 D76 -3.13265 0.00000 0.00000 0.00000 0.00000 -3.13265 D77 3.13583 0.00000 0.00000 0.00000 0.00000 3.13583 D78 -0.00393 0.00000 0.00000 0.00000 0.00000 -0.00393 D79 0.00286 0.00000 0.00000 0.00000 0.00000 0.00287 D80 -3.13690 0.00000 0.00000 0.00000 0.00000 -3.13690 D81 0.00153 -0.00000 0.00000 -0.00000 -0.00000 0.00152 D82 -3.13979 0.00000 0.00000 0.00000 0.00000 -3.13979 D83 3.13391 -0.00000 0.00000 -0.00000 -0.00000 3.13391 D84 -0.00741 0.00000 0.00000 0.00000 0.00000 -0.00741 D85 0.00529 -0.00000 0.00000 -0.00000 -0.00000 0.00529 D86 -3.12717 0.00000 0.00000 0.00000 0.00000 -3.12717 D87 3.13953 -0.00001 0.00000 -0.00001 -0.00001 3.13952 D88 0.00707 -0.00001 0.00000 -0.00001 -0.00001 0.00707 D89 -2.96505 0.00000 0.00000 0.00001 0.00001 -2.96505 D90 0.17651 0.00001 0.00000 0.00001 0.00001 0.17652 D91 0.18416 0.00001 0.00000 0.00001 0.00001 0.18418 D92 -2.95746 0.00001 0.00000 0.00002 0.00002 -2.95744 D93 3.14091 -0.00000 0.00000 -0.00000 -0.00000 3.14091 D94 -0.00131 0.00000 0.00000 0.00000 0.00000 -0.00131 D95 -0.00253 -0.00000 0.00000 -0.00000 -0.00000 -0.00253 D96 3.13844 0.00000 0.00000 0.00000 0.00000 3.13844 D97 3.14018 -0.00000 0.00000 -0.00000 -0.00000 3.14018 D98 -0.00079 -0.00000 0.00000 -0.00000 -0.00000 -0.00079 D99 -0.00168 -0.00000 0.00000 -0.00000 -0.00000 -0.00168 D100 3.14053 -0.00000 0.00000 -0.00000 -0.00000 3.14053 D101 -3.13373 0.00000 0.00000 0.00000 0.00000 -3.13373 D102 0.02072 0.00000 0.00000 0.00000 0.00000 0.02072 D103 0.00789 0.00000 0.00000 0.00000 0.00000 0.00789 D104 -3.12085 0.00000 0.00000 0.00000 0.00000 -3.12085 D105 3.13536 -0.00000 0.00000 -0.00001 -0.00001 3.13535 D106 -0.00361 -0.00000 0.00000 -0.00000 -0.00000 -0.00361 D107 -0.00626 -0.00000 0.00000 -0.00000 -0.00000 -0.00626 D108 3.13796 0.00000 0.00000 0.00000 0.00000 3.13796 D109 -0.00425 0.00000 0.00000 0.00000 0.00000 -0.00425 D110 -3.13947 0.00000 0.00000 0.00000 0.00000 -3.13947 D111 3.12465 0.00000 0.00000 0.00000 0.00000 3.12465 D112 -0.01057 0.00000 0.00000 0.00000 0.00000 -0.01057 D113 0.00104 0.00000 0.00000 0.00000 0.00000 0.00104 D114 -3.13900 0.00000 0.00000 0.00000 0.00000 -3.13900 D115 3.13997 -0.00000 0.00000 -0.00000 -0.00000 3.13997 D116 -0.00007 0.00000 0.00000 0.00000 0.00000 -0.00007 D117 -0.00108 -0.00000 0.00000 -0.00000 -0.00000 -0.00108 D118 -3.13960 -0.00000 0.00000 -0.00000 -0.00000 -3.13961 D119 3.13418 -0.00000 0.00000 -0.00000 -0.00000 3.13418 D120 -0.00435 -0.00000 0.00000 -0.00000 -0.00000 -0.00435 D121 0.00268 -0.00000 0.00000 -0.00000 -0.00000 0.00268 D122 3.14120 0.00000 0.00000 0.00000 0.00000 3.14120 D123 -3.14046 -0.00000 0.00000 -0.00000 -0.00000 -3.14046 D124 -0.00193 0.00000 0.00000 0.00000 0.00000 -0.00193 Item Value Threshold Converged? Maximum Force 0.041057 0.000002 NO RMS Force 0.002547 0.000001 NO Maximum Displacement 0.044435 0.000006 NO RMS Displacement 0.003139 0.000004 NO Predicted change in Energy=-1.968126D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.755325 -1.550180 2.613217 2 9 0 -3.555629 -0.924317 1.740547 3 9 0 -6.938400 -0.986477 -1.491599 4 8 0 -0.783559 0.307410 -1.221685 5 7 0 -2.202700 2.003450 0.786920 6 7 0 1.568988 -1.038195 0.239183 7 7 0 -1.992371 2.743746 -0.320945 8 7 0 -3.827914 3.466171 0.769761 9 7 0 8.686710 0.775890 -1.730165 10 6 0 -1.506380 -0.179689 -0.117300 11 6 0 -0.867248 -1.538786 0.288334 12 6 0 -1.387038 0.832518 1.047405 13 6 0 -2.976136 -0.397451 -0.489892 14 6 0 -0.780131 -2.488161 -0.909278 15 6 0 0.498159 -1.350614 0.898672 16 6 0 -3.934592 -0.764225 0.452805 17 6 0 -3.420080 -0.237295 -1.803122 18 6 0 2.668052 -0.932323 1.067846 19 6 0 -5.269948 -0.968277 0.152494 20 6 0 -4.751755 -0.433023 -2.158184 21 6 0 -3.306045 2.436926 1.415437 22 6 0 2.413965 -1.172168 2.390799 23 6 0 -5.651929 -0.795231 -1.169303 24 6 0 3.972778 -0.574190 0.480275 25 6 0 -2.990803 3.609659 -0.286521 26 6 0 5.156017 -0.655449 1.226446 27 6 0 4.033467 -0.143528 -0.851250 28 6 0 6.372848 -0.306542 0.662732 29 6 0 5.246035 0.206315 -1.426095 30 6 0 6.419261 0.126642 -0.667952 31 6 0 7.679587 0.487546 -1.258517 32 1 0 -1.519962 -1.972451 1.053307 33 1 0 -0.342405 1.142026 1.131796 34 1 0 -1.717796 0.404475 1.993624 35 1 0 -0.119104 -2.067177 -1.667499 36 1 0 -1.768937 -2.645857 -1.345907 37 1 0 -0.381317 -3.453668 -0.591049 38 1 0 -1.021766 1.243997 -1.337631 39 1 0 -2.694095 0.039468 -2.558539 40 1 0 -5.980444 -1.248677 0.919771 41 1 0 -5.093637 -0.309693 -3.178580 42 1 0 -3.675610 1.981519 2.323719 43 1 0 3.092770 -1.140879 3.230059 44 1 0 -3.111438 4.368431 -1.046182 45 1 0 5.132802 -1.004881 2.252912 46 1 0 3.116833 -0.085218 -1.426164 47 1 0 7.286693 -0.372447 1.242247 48 1 0 5.290477 0.541693 -2.456168 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.442700 0.000000 3 F 8.738461 4.679078 0.000000 4 O 4.530484 4.239851 6.295162 0.000000 5 N 4.971274 3.363279 6.046336 2.987475 0.000000 6 N 2.561292 5.341232 8.681816 3.078842 4.876192 7 N 5.881917 4.488676 6.304617 2.865012 1.348941 8 N 7.040469 4.504770 5.883447 4.817855 2.186588 9 N 9.337153 12.837889 15.725995 9.495474 11.243747 10 C 3.801221 2.864522 5.660959 1.406912 2.463448 11 C 2.835129 3.116711 6.350756 2.386546 3.818306 12 C 3.566334 2.875709 6.369687 2.405971 1.450600 13 C 4.988174 2.363950 4.129154 2.416555 2.827150 14 C 3.955427 4.143738 6.365409 2.812974 5.007530 15 C 1.745173 4.162173 7.819745 2.981235 4.307769 16 C 5.223067 1.351858 3.585104 3.725765 3.281937 17 C 6.217856 3.612196 3.610665 2.754271 3.634731 18 C 2.535437 6.259935 9.941711 4.323483 5.694024 19 C 6.534347 2.337249 2.342458 4.862451 4.317600 20 C 7.371719 4.107577 2.352034 4.143893 4.594314 21 C 5.816049 3.386140 5.776205 4.225185 1.341755 22 C 1.715648 6.010018 10.127894 5.046123 5.828428 23 C 7.478657 3.588643 1.339948 4.991952 4.853515 24 C 3.981708 7.641190 11.095588 5.128024 6.698864 25 C 7.004706 4.998497 6.177395 4.080601 2.086454 26 C 4.699975 8.730943 12.400495 6.496076 7.836685 27 C 4.972667 8.057383 11.022817 4.852248 6.795800 28 C 6.075161 10.005897 13.501584 7.425774 8.882089 29 C 6.290293 9.422061 12.242855 6.033905 7.975637 30 C 6.757068 10.315222 13.429242 7.226335 8.943001 31 C 8.190730 11.714001 14.693966 8.465144 10.204968 32 H 2.790800 2.390570 6.066974 3.303883 4.042881 33 H 3.263066 3.868483 7.410794 2.535759 2.078867 34 H 3.212616 2.281966 6.429327 3.349691 2.061065 35 H 4.399596 4.972988 6.906638 2.505776 5.189947 36 H 4.821522 3.960072 5.431218 3.115796 5.133533 37 H 3.896479 4.680835 7.063524 3.834737 5.915774 38 H 5.155064 4.538417 6.324973 0.973335 2.546585 39 H 6.416583 4.489238 4.495003 2.347150 3.910344 40 H 6.951925 2.580428 2.607899 5.832225 4.986515 41 H 8.324307 5.190476 2.589806 4.773575 5.425250 42 H 5.673614 2.966205 5.831935 4.872011 2.128778 43 H 2.451870 6.816653 11.087934 6.077952 6.625537 44 H 7.960718 5.998028 6.596899 4.684198 3.127171 45 H 4.426000 8.703898 12.638656 6.985576 8.062802 46 H 4.903003 7.433296 10.095755 3.925433 6.128434 47 H 6.776827 10.867788 14.498422 8.465350 9.792895 48 H 7.116334 9.900263 12.361681 6.202641 8.294701 6 7 8 9 10 6 N 0.000000 7 N 5.224949 0.000000 8 N 7.049637 2.254053 0.000000 9 N 7.604683 10.949937 13.042356 0.000000 10 C 3.212787 2.970544 4.412334 10.364050 0.000000 11 C 2.487619 4.469587 5.834974 10.035445 1.555691 12 C 3.590387 2.427262 3.601540 10.449808 1.547690 13 C 4.647607 3.295975 4.152087 11.787152 1.531805 14 C 2.989936 5.402639 6.896537 10.047335 2.546312 15 C 1.295841 4.945097 6.475565 8.859185 2.534056 16 C 5.514534 4.083720 4.243594 12.900952 2.561819 17 C 5.450068 3.622403 4.527882 12.149330 2.550992 18 C 1.380519 6.096045 7.850680 6.853546 4.404192 19 C 6.839842 4.974511 4.703701 14.190659 3.854750 20 C 6.787149 4.591460 4.962868 13.499519 3.842115 21 C 6.101310 2.198841 1.322343 12.509198 3.526295 22 C 2.315467 6.488739 7.943740 7.754005 4.758643 23 C 7.361012 5.161049 5.024594 14.435357 4.321016 24 C 2.460007 6.872674 8.789716 5.378653 5.525748 25 C 6.532274 1.322065 1.355387 12.102837 4.073243 26 C 3.740048 8.065258 9.894813 4.822455 6.813188 27 C 2.839566 6.702858 8.801075 4.823949 5.588371 28 C 4.877682 8.958167 10.876597 3.500224 7.918760 29 C 4.224054 7.749480 9.888630 3.500731 6.888908 30 C 5.069999 8.816189 10.873089 2.586724 7.950650 31 C 6.473826 9.975783 12.058553 1.148864 9.280602 32 H 3.328249 4.935003 5.914867 10.930564 2.141145 33 H 3.033735 2.719991 4.204936 9.478913 2.159168 34 H 3.995285 3.302243 3.914642 11.057047 2.200442 35 H 2.746615 5.335477 7.093197 9.253611 2.808961 36 H 4.029743 5.490746 6.787660 11.008022 2.767742 37 H 3.213640 6.409087 7.849523 10.070543 3.494159 38 H 3.795622 2.055474 4.153749 9.727677 1.936735 39 H 5.211763 3.579436 4.909727 11.434650 2.723663 40 H 7.582969 5.777849 5.185141 15.041490 4.715453 41 H 7.523455 5.206478 5.607905 13.898717 4.717706 42 H 6.400763 3.226226 2.154571 13.065774 3.915987 43 H 3.358243 7.318374 8.670285 7.718159 5.768958 44 H 7.265683 2.101876 2.150595 12.351942 4.911663 45 H 4.093530 8.452516 10.123462 5.627282 7.097717 46 H 2.465232 5.943779 8.103330 5.644241 4.805845 47 H 5.843074 9.912379 11.768293 3.480510 8.899644 48 H 4.859058 7.902411 10.104665 3.480851 7.224124 11 12 13 14 15 11 C 0.000000 12 C 2.543512 0.000000 13 C 2.521050 2.530087 0.000000 14 C 1.530743 3.901775 3.060946 0.000000 15 C 1.507401 2.888279 3.861004 2.489321 0.000000 16 C 3.167901 3.064828 1.393500 3.844197 4.493544 17 C 3.547537 3.661046 1.395460 3.582553 4.887920 18 C 3.670664 4.422537 5.879582 4.268443 2.216308 19 C 4.441588 4.372724 2.449505 4.857557 5.828724 20 C 4.722030 4.816505 2.436655 4.642969 6.143935 21 C 4.798373 2.528273 3.431153 6.003417 5.393003 22 C 3.914221 4.502344 6.160499 4.777509 2.434871 23 C 5.056753 5.074707 2.789211 5.164111 6.512185 24 C 4.938940 5.570286 7.018537 5.308887 3.584810 25 C 5.598789 3.473317 4.012294 6.516004 6.179146 26 C 6.159550 6.712501 8.315304 6.569475 4.720839 27 C 5.221341 5.825756 7.023502 5.354568 4.125250 28 C 7.353746 7.852468 9.420207 7.641713 5.971408 29 C 6.584593 7.106897 8.297294 6.621327 5.510979 30 C 7.535339 8.023653 9.411687 7.663333 6.300479 31 C 8.918921 9.361622 10.720001 8.974610 7.720441 32 H 1.095118 2.808123 2.642448 2.159872 2.117405 33 H 2.858958 1.092783 3.454909 4.187582 2.640862 34 H 2.721711 1.089932 2.897302 4.203973 3.031454 35 H 2.159676 4.169723 3.512459 1.090451 2.734906 36 H 2.170114 4.239444 2.691732 1.092360 3.443184 37 H 2.162456 4.697595 4.010459 1.092029 2.723157 38 H 3.226689 2.447680 2.689344 3.764422 3.747429 39 H 3.732686 3.916651 2.133013 3.573825 4.906640 40 H 5.160199 5.044506 3.426019 5.650221 6.479440 41 H 5.602904 5.736068 3.423530 5.338707 6.998263 42 H 4.941886 2.861248 3.750356 6.230097 5.527587 43 H 4.949122 5.359753 7.156978 5.826546 3.494476 44 H 6.458525 4.456382 4.800145 7.243382 7.036982 45 H 6.336025 6.880232 8.581772 6.867484 4.840807 46 H 4.574414 5.219735 6.172386 4.607345 3.723377 47 H 8.291987 8.759196 10.408006 8.612720 6.867244 48 H 7.055371 7.546444 8.548984 6.958820 6.148340 16 17 18 19 20 16 C 0.000000 17 C 2.373096 0.000000 18 C 6.633358 6.766894 0.000000 19 C 1.383835 2.789405 7.990682 0.000000 20 C 2.755851 1.392027 8.106177 2.427808 0.000000 21 C 3.401338 4.186117 6.867496 4.128843 4.805980 22 C 6.650294 7.245622 1.368316 8.005879 8.519808 23 C 2.362507 2.386246 8.616594 1.386723 1.385422 24 C 7.909701 7.744788 1.475062 9.256928 9.115858 25 C 4.535218 4.157332 7.381500 5.132712 4.790339 26 C 9.124118 9.105085 2.508343 10.485798 10.472303 27 C 8.097888 7.514666 2.483845 9.393681 8.886620 28 C 10.319731 10.098844 3.779052 11.672742 11.477384 29 C 9.421047 8.685648 3.763274 10.698481 10.044925 30 C 10.452368 9.911290 4.266845 11.769009 11.283865 31 C 11.806131 11.136633 5.704689 13.107281 12.497805 32 H 2.766018 3.844529 4.315267 3.985251 4.809158 33 H 4.122939 4.470833 3.656483 5.449136 5.722509 34 H 2.941797 4.210097 4.677580 4.229892 5.209973 35 H 4.555362 3.776678 4.066724 5.572355 4.936870 36 H 3.386144 2.955756 5.333785 4.161317 3.801794 37 H 4.576954 4.587838 4.290427 5.534324 5.539038 38 H 3.965246 2.857064 4.912987 5.016142 4.171154 39 H 3.354542 1.083655 6.545812 3.873018 2.148837 40 H 2.153662 3.872015 8.655546 1.082655 3.413030 41 H 3.838873 2.167469 8.869251 3.400129 1.083191 42 H 3.332642 4.692467 7.092935 3.994675 5.203418 43 H 7.565635 8.280494 2.213379 8.912701 9.543102 44 H 5.410055 4.677705 8.122168 5.880173 5.194338 45 H 9.247483 9.496967 2.735807 10.612742 10.839246 46 H 7.328995 6.549538 2.671905 8.579629 7.910214 47 H 11.255841 11.132274 4.655720 12.617916 12.509630 48 H 9.760607 8.769669 4.633413 10.982154 10.093825 21 22 23 24 25 21 C 0.000000 22 C 6.833404 0.000000 23 C 4.757193 8.824684 0.000000 24 C 7.932377 2.537238 9.767545 0.000000 25 C 2.090775 7.697105 5.221489 8.159903 0.000000 26 C 9.011381 3.023501 11.071171 1.401224 9.319382 27 C 8.103398 3.767196 9.712506 1.400754 7.984091 28 C 10.088317 4.405482 12.173349 2.421830 10.193903 29 C 9.283750 4.948688 10.946901 2.421697 8.984814 30 C 10.210754 5.204349 12.116716 2.791929 10.041225 31 C 11.473196 6.618076 13.393386 4.229789 11.160179 32 H 4.771146 4.231444 4.837251 5.696814 5.926083 33 H 3.246595 3.812894 6.102381 4.689422 3.887781 34 H 2.643425 4.440158 5.188526 5.969140 4.134346 35 H 6.320445 4.866956 5.698964 4.856485 6.510009 36 H 5.985183 5.799258 4.305071 6.371344 6.461172 37 H 6.875982 4.680840 5.931359 5.328909 7.536097 38 H 3.770994 5.616341 5.062133 5.617477 3.252430 39 H 4.681321 7.215004 3.372756 7.352425 4.242212 40 H 4.580585 8.522669 2.162814 9.985725 5.830654 41 H 5.643083 9.387541 2.141176 9.780442 5.305397 42 H 1.081180 6.858073 4.880305 8.272108 3.151691 43 H 7.552376 1.079867 9.795081 2.942255 8.481970 44 H 3.134988 8.546412 5.756097 8.771869 1.080450 45 H 9.152133 2.727466 11.316622 2.161803 9.681718 46 H 7.462524 4.030470 8.801208 2.146217 7.228701 47 H 10.960323 5.069734 13.168229 3.406367 11.127499 48 H 9.616727 5.891072 11.098632 3.406497 9.093920 26 27 28 29 30 26 C 0.000000 27 C 2.416403 0.000000 28 C 1.385708 2.791311 0.000000 29 C 2.790469 1.386779 2.428153 0.000000 30 C 2.407529 2.408028 1.400187 1.399138 0.000000 31 C 3.721544 3.722675 2.455472 2.455474 1.437860 32 H 6.806846 6.149217 8.076152 7.528158 8.390481 33 H 5.785544 4.973267 6.885709 6.216834 7.070376 34 H 6.997235 6.439770 8.230147 7.760714 8.565796 35 H 6.180194 4.648714 7.118655 5.831960 6.968655 36 H 7.650732 6.338314 8.706071 7.573054 8.671387 37 H 6.464935 5.524043 7.556131 6.764604 7.685856 38 H 6.953228 5.264710 7.815749 6.353734 7.554192 39 H 8.742612 6.943227 9.628382 8.022214 9.307801 40 H 11.156466 10.229188 12.391832 11.560879 12.576368 41 H 11.161505 9.420621 12.092806 10.499823 11.791541 42 H 9.281984 8.603843 10.438659 9.839116 10.690981 43 H 2.916692 4.305427 4.248081 5.303890 5.278886 44 H 9.937556 8.452541 10.711089 9.344244 10.438872 45 H 1.084561 3.403864 2.134025 3.874908 3.386261 46 H 3.394080 1.083580 3.874804 2.149068 3.394967 47 H 2.149447 3.875386 1.084110 3.408709 2.156476 48 H 3.874645 2.150666 3.408602 1.084207 2.155025 31 32 33 34 35 31 C 0.000000 32 H 9.799378 0.000000 33 H 8.396089 3.330580 0.000000 34 H 9.944553 2.563808 1.782815 0.000000 35 H 8.216658 3.061725 4.264375 4.697733 0.000000 36 H 9.954921 2.504335 4.745741 4.523230 1.777706 37 H 8.997603 2.488860 4.908168 4.832389 1.774784 38 H 8.734530 4.038604 2.563201 3.505213 3.447823 39 H 10.464421 4.297888 4.512720 4.669965 3.444195 40 H 13.941157 4.520795 6.127634 4.696407 6.459041 41 H 12.941309 5.783147 6.577311 6.217558 5.487995 42 H 12.000203 4.679171 3.638088 2.535561 6.706004 43 H 6.621025 5.167887 4.627612 5.201772 5.929607 44 H 11.469637 6.866399 4.777114 5.186097 7.124405 45 H 4.587329 6.828946 5.986987 6.998872 6.639324 46 H 4.601619 5.586527 4.473881 5.942085 3.802327 47 H 2.673532 8.952814 7.778751 9.069123 8.135390 48 H 2.673040 8.063462 6.705464 8.302732 6.057374 36 37 38 39 40 36 H 0.000000 37 H 1.774220 0.000000 38 H 3.960972 4.799543 0.000000 39 H 3.088263 4.628386 2.395452 0.000000 40 H 4.982189 6.204417 5.991476 4.955608 0.000000 41 H 4.457576 6.227829 4.731086 2.502832 4.297045 42 H 6.205979 6.992103 4.581737 5.345220 4.209216 43 H 6.844020 5.658546 6.594000 8.269757 9.363347 44 H 7.147894 8.297346 3.770114 4.604489 6.606668 45 H 7.954766 6.670096 7.471824 9.246677 11.195577 46 H 5.516707 4.927568 4.347717 5.921545 9.466652 47 H 9.688723 8.464826 8.848681 10.687926 13.299951 48 H 7.824863 7.184068 6.448935 8.001006 11.901095 41 42 43 44 45 41 H 0.000000 42 H 6.126643 0.000000 43 H 10.429707 7.508781 0.000000 44 H 5.510088 4.167958 9.334395 0.000000 45 H 11.600192 9.301167 2.266063 10.379017 0.000000 46 H 8.398402 8.029340 4.774454 7.666207 4.294824 47 H 13.146110 11.264228 4.704346 11.654783 2.461841 48 H 10.443973 10.262121 6.324092 9.339388 4.959051 46 47 48 46 H 0.000000 47 H 4.958897 0.000000 48 H 2.485690 4.301023 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2893811 0.0617660 0.0598742 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3108.1935744563 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : TetraHydroFuran, Eps= 7.425700 Eps(inf)= 1.974025 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-44069.chk" B after Tr= -0.000429 -0.000141 0.000226 Rot= 1.000000 0.000005 0.000012 0.000010 Ang= 0.00 deg. ExpMin= 1.17D-01 ExpMax= 2.19D+04 ExpMxC= 3.30D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 1009 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 1009 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= 41403675. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 3166. Iteration 1 A*A^-1 deviation from orthogonality is 2.69D-15 for 2833 2652. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 616. Iteration 1 A^-1*A deviation from orthogonality is 1.89D-15 for 2401 726. Error on total polarization charges = 0.00945 SCF Done: E(RM062X) = -1794.87981413 A.U. after 10 cycles NFock= 10 Conv=0.79D-08 -V/T= 2.0070 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000020157 -0.000010316 -0.000005639 2 9 0.000000113 -0.000004251 -0.000000866 3 9 -0.000002003 0.000001394 -0.000000053 4 8 0.000001616 0.000003859 0.000000452 5 7 0.000025700 0.000025528 0.000032011 6 7 -0.000002122 -0.000001481 0.000004483 7 7 -0.000006892 -0.000004217 0.000000353 8 7 -0.000002659 -0.000001658 0.000002529 9 7 0.020418248 0.005848447 -0.009564045 10 6 0.000005564 -0.000003544 -0.000004324 11 6 0.000003992 0.000001771 -0.000001639 12 6 -0.000002505 -0.000015453 -0.000010333 13 6 -0.000004824 0.000018802 0.000010112 14 6 0.000007619 0.000002840 -0.000002392 15 6 -0.000014281 -0.000018847 0.000022129 16 6 -0.000000699 0.000006192 0.000001454 17 6 0.000001942 -0.000011309 -0.000001604 18 6 -0.000003583 -0.000018389 0.000021300 19 6 -0.000000129 -0.000001908 -0.000000384 20 6 -0.000001282 0.000003453 0.000000980 21 6 -0.000012788 -0.000017412 -0.000011821 22 6 0.000002724 0.000020646 -0.000014634 23 6 0.000001634 -0.000000437 0.000000227 24 6 0.000055989 0.000016166 -0.000029548 25 6 -0.000001677 -0.000000805 0.000004115 26 6 -0.000093540 -0.000023116 -0.000001608 27 6 -0.000059675 -0.000018650 0.000067619 28 6 0.000006930 0.000079813 -0.000238971 29 6 0.000211414 -0.000011863 0.000138983 30 6 -0.000510716 -0.000144863 0.000234009 31 6 -0.019980614 -0.005717300 0.009357584 32 1 -0.000014464 -0.000000623 -0.000013688 33 1 -0.000000882 0.000000928 -0.000000105 34 1 0.000005716 -0.000004779 0.000001208 35 1 -0.000003965 0.000004091 -0.000004047 36 1 -0.000001406 -0.000003176 -0.000000488 37 1 0.000004493 0.000002136 -0.000004259 38 1 -0.000007086 -0.000002012 -0.000003248 39 1 -0.000000130 0.000002785 0.000000985 40 1 -0.000000065 -0.000000135 0.000000063 41 1 -0.000000466 0.000001898 0.000000430 42 1 0.000006229 0.000003580 0.000008642 43 1 0.000000733 -0.000004860 -0.000005113 44 1 -0.000000422 0.000001169 0.000005859 45 1 -0.000010379 -0.000006578 0.000003704 46 1 -0.000007841 -0.000000958 0.000005049 47 1 0.000006109 -0.000002720 0.000000528 48 1 0.000000484 0.000006161 -0.000005995 ------------------------------------------------------------------- Cartesian Forces: Max 0.020418248 RMS 0.002716401 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.023292755 RMS 0.001445032 Search for a local minimum. Step number 142 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 63 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 -1 0 0 0 -1 0 ITU= 0 -1 0 -1 -1 0 0 -1 0 -1 0 0 -1 -1 0 -1 0 0 -1 -1 Use linear search instead of GDIIS. Skip linear search -- no minimum in search direction. Steepest descent instead of Quadratic search. Steepest descent step scaled to max of 0.05000. Iteration 1 RMS(Cart)= 0.00313663 RMS(Int)= 0.00000013 Iteration 2 RMS(Cart)= 0.00000035 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29790 -0.00001 0.00000 -0.00003 -0.00003 3.29787 R2 3.24211 0.00002 0.00000 0.00005 0.00005 3.24215 R3 2.55464 -0.00000 0.00000 -0.00000 -0.00000 2.55464 R4 2.53213 0.00000 0.00000 0.00000 0.00000 2.53214 R5 2.65868 0.00000 0.00000 0.00000 0.00000 2.65868 R6 1.83934 -0.00000 0.00000 -0.00000 -0.00000 1.83933 R7 2.54913 -0.00000 0.00000 -0.00000 -0.00000 2.54913 R8 2.74124 0.00000 0.00000 0.00001 0.00001 2.74124 R9 2.53555 -0.00000 0.00000 -0.00000 -0.00000 2.53555 R10 2.44879 0.00001 0.00000 0.00003 0.00003 2.44881 R11 2.60880 0.00001 0.00000 0.00002 0.00002 2.60883 R12 2.49834 0.00000 0.00000 0.00000 0.00000 2.49834 R13 2.49887 0.00000 0.00000 0.00000 0.00000 2.49887 R14 2.56131 -0.00000 0.00000 -0.00000 -0.00000 2.56131 R15 2.17104 0.02329 0.00000 0.05000 0.05000 2.22104 R16 2.93983 0.00000 0.00000 0.00000 0.00000 2.93983 R17 2.92471 -0.00000 0.00000 -0.00000 -0.00000 2.92471 R18 2.89469 0.00000 0.00000 0.00000 0.00000 2.89469 R19 2.89269 -0.00000 0.00000 -0.00000 -0.00000 2.89269 R20 2.84857 0.00000 0.00000 0.00001 0.00001 2.84858 R21 2.06947 0.00000 0.00000 0.00000 0.00000 2.06947 R22 2.06506 -0.00000 0.00000 -0.00000 -0.00000 2.06506 R23 2.05967 -0.00000 0.00000 -0.00000 -0.00000 2.05967 R24 2.63333 0.00000 0.00000 0.00000 0.00000 2.63333 R25 2.63704 -0.00000 0.00000 -0.00000 -0.00000 2.63704 R26 2.06065 -0.00000 0.00000 -0.00000 -0.00000 2.06065 R27 2.06426 0.00000 0.00000 0.00000 0.00000 2.06426 R28 2.06364 0.00000 0.00000 0.00000 0.00000 2.06364 R29 2.61507 0.00000 0.00000 0.00000 0.00000 2.61507 R30 2.63055 0.00000 0.00000 0.00000 0.00000 2.63055 R31 2.04781 0.00000 0.00000 0.00000 0.00000 2.04781 R32 2.58574 -0.00001 0.00000 -0.00002 -0.00002 2.58573 R33 2.78746 0.00004 0.00000 0.00010 0.00010 2.78756 R34 2.62053 -0.00000 0.00000 -0.00000 -0.00000 2.62053 R35 2.04592 0.00000 0.00000 0.00000 0.00000 2.04592 R36 2.61807 -0.00000 0.00000 -0.00000 -0.00000 2.61807 R37 2.04693 0.00000 0.00000 0.00000 0.00000 2.04693 R38 2.04313 -0.00000 0.00000 -0.00000 -0.00000 2.04313 R39 2.04065 -0.00000 0.00000 -0.00001 -0.00001 2.04065 R40 2.64793 -0.00007 0.00000 -0.00015 -0.00015 2.64778 R41 2.64704 -0.00007 0.00000 -0.00015 -0.00015 2.64690 R42 2.04175 0.00000 0.00000 0.00000 0.00000 2.04175 R43 2.61861 0.00009 0.00000 0.00019 0.00019 2.61880 R44 2.04952 0.00001 0.00000 0.00002 0.00002 2.04954 R45 2.62063 0.00009 0.00000 0.00019 0.00019 2.62082 R46 2.04767 0.00000 0.00000 0.00001 0.00001 2.04768 R47 2.64597 -0.00017 0.00000 -0.00037 -0.00037 2.64560 R48 2.04867 0.00001 0.00000 0.00001 0.00001 2.04868 R49 2.64399 -0.00018 0.00000 -0.00038 -0.00038 2.64361 R50 2.04885 0.00001 0.00000 0.00001 0.00001 2.04887 R51 2.71716 0.00050 0.00000 0.00107 0.00107 2.71824 A1 1.56070 -0.00000 0.00000 -0.00001 -0.00001 1.56069 A2 1.87645 -0.00000 0.00000 -0.00000 -0.00000 1.87645 A3 2.09763 0.00000 0.00000 0.00000 0.00000 2.09763 A4 1.91307 -0.00000 0.00000 -0.00000 -0.00000 1.91307 A5 2.26406 -0.00000 0.00000 -0.00000 -0.00000 2.26405 A6 1.95076 0.00001 0.00000 0.00003 0.00003 1.95079 A7 1.79293 0.00000 0.00000 0.00000 0.00000 1.79293 A8 1.79177 -0.00000 0.00000 -0.00000 -0.00000 1.79177 A9 1.87137 0.00000 0.00000 0.00000 0.00000 1.87138 A10 1.90147 0.00000 0.00000 0.00000 0.00000 1.90147 A11 1.92969 -0.00000 0.00000 -0.00000 -0.00000 1.92968 A12 1.92140 -0.00000 0.00000 -0.00000 -0.00000 1.92139 A13 1.91073 0.00000 0.00000 0.00000 0.00000 1.91073 A14 1.92838 0.00000 0.00000 0.00000 0.00000 1.92838 A15 1.94036 -0.00000 0.00000 -0.00000 -0.00000 1.94036 A16 1.94835 0.00000 0.00000 0.00000 0.00000 1.94836 A17 1.85795 -0.00000 0.00000 -0.00000 -0.00000 1.85795 A18 1.92053 0.00000 0.00000 0.00000 0.00000 1.92053 A19 1.91222 -0.00000 0.00000 -0.00000 -0.00000 1.91222 A20 1.88229 -0.00000 0.00000 -0.00000 -0.00000 1.88229 A21 1.92776 0.00000 0.00000 0.00000 0.00000 1.92776 A22 1.89944 0.00000 0.00000 0.00000 0.00000 1.89944 A23 1.87787 -0.00000 0.00000 -0.00000 -0.00000 1.87786 A24 1.89343 -0.00000 0.00000 -0.00000 -0.00000 1.89342 A25 1.95311 -0.00000 0.00000 -0.00000 -0.00000 1.95311 A26 1.91164 -0.00000 0.00000 -0.00000 -0.00000 1.91164 A27 2.13272 0.00000 0.00000 0.00000 0.00000 2.13272 A28 2.11512 -0.00000 0.00000 -0.00000 -0.00000 2.11511 A29 2.03535 -0.00000 0.00000 -0.00000 -0.00000 2.03535 A30 1.91672 -0.00000 0.00000 -0.00000 -0.00000 1.91672 A31 1.92916 0.00000 0.00000 0.00000 0.00000 1.92916 A32 1.91893 -0.00000 0.00000 -0.00000 -0.00000 1.91893 A33 1.90343 -0.00000 0.00000 -0.00000 -0.00000 1.90343 A34 1.89925 0.00000 0.00000 0.00000 0.00000 1.89925 A35 1.89592 -0.00000 0.00000 -0.00000 -0.00000 1.89592 A36 1.98864 -0.00000 0.00000 -0.00001 -0.00001 1.98864 A37 2.11413 0.00000 0.00000 0.00000 0.00000 2.11413 A38 2.18041 0.00000 0.00000 0.00001 0.00001 2.18042 A39 2.07461 0.00000 0.00000 0.00000 0.00000 2.07461 A40 2.04853 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2.10986 A59 2.25186 -0.00001 0.00000 -0.00002 -0.00002 2.25184 A60 2.06681 0.00000 0.00000 0.00000 0.00000 2.06681 A61 2.08225 0.00000 0.00000 0.00000 0.00000 2.08225 A62 2.13413 -0.00000 0.00000 -0.00000 -0.00000 2.13413 A63 2.11849 0.00002 0.00000 0.00004 0.00004 2.11853 A64 2.08474 0.00003 0.00000 0.00007 0.00007 2.08481 A65 2.07995 -0.00005 0.00000 -0.00011 -0.00011 2.07984 A66 2.00136 -0.00000 0.00000 -0.00000 -0.00000 2.00136 A67 2.12467 0.00000 0.00000 0.00000 0.00000 2.12467 A68 2.15715 0.00000 0.00000 0.00000 0.00000 2.15715 A69 2.10632 -0.00001 0.00000 -0.00001 -0.00001 2.10630 A70 2.09971 -0.00001 0.00000 -0.00002 -0.00002 2.09970 A71 2.07708 0.00001 0.00000 0.00003 0.00003 2.07712 A72 2.10537 -0.00001 0.00000 -0.00001 -0.00001 2.10536 A73 2.07629 -0.00001 0.00000 -0.00001 -0.00001 2.07628 A74 2.10152 0.00001 0.00000 0.00003 0.00003 2.10155 A75 2.08704 0.00005 0.00000 0.00011 0.00011 2.08715 A76 2.10302 -0.00003 0.00000 -0.00005 -0.00005 2.10296 A77 2.09311 -0.00003 0.00000 -0.00006 -0.00006 2.09305 A78 2.08773 0.00005 0.00000 0.00011 0.00011 2.08784 A79 2.10331 -0.00003 0.00000 -0.00005 -0.00005 2.10325 A80 2.09215 -0.00003 0.00000 -0.00006 -0.00006 2.09209 A81 2.09993 -0.00004 0.00000 -0.00009 -0.00009 2.09985 A82 2.09099 0.00002 0.00000 0.00005 0.00005 2.09103 A83 2.09226 0.00002 0.00000 0.00004 0.00004 2.09230 A84 3.14138 0.00000 0.00000 0.00000 0.00000 3.14138 A85 3.14156 0.00000 0.00000 0.00000 0.00000 3.14156 D1 0.00637 0.00000 0.00000 0.00000 0.00000 0.00637 D2 -3.13717 0.00000 0.00000 0.00001 0.00001 -3.13716 D3 -0.00627 -0.00000 0.00000 -0.00000 -0.00000 -0.00627 D4 3.12705 -0.00000 0.00000 -0.00000 -0.00000 3.12705 D5 -2.89418 -0.00000 0.00000 -0.00001 -0.00001 -2.89419 D6 -0.81521 -0.00001 0.00000 -0.00001 -0.00001 -0.81522 D7 1.30714 -0.00000 0.00000 -0.00001 -0.00001 1.30713 D8 3.02973 -0.00001 0.00000 -0.00002 -0.00002 3.02972 D9 0.01419 0.00000 0.00000 0.00000 0.00000 0.01420 D10 -1.02156 0.00001 0.00000 0.00002 0.00002 -1.02155 D11 1.05526 0.00001 0.00000 0.00001 0.00001 1.05527 D12 3.12517 0.00001 0.00000 0.00001 0.00001 3.12519 D13 1.96545 -0.00000 0.00000 -0.00001 -0.00001 1.96544 D14 -2.24092 -0.00000 0.00000 -0.00001 -0.00001 -2.24092 D15 -0.17100 -0.00000 0.00000 -0.00001 -0.00001 -0.17101 D16 -0.02003 -0.00000 0.00000 -0.00000 -0.00000 -0.02004 D17 3.12794 0.00000 0.00000 0.00001 0.00001 3.12795 D18 -3.01987 0.00001 0.00000 0.00002 0.00002 -3.01985 D19 0.12811 0.00001 0.00000 0.00003 0.00003 0.12814 D20 -0.00450 0.00000 0.00000 0.00000 0.00000 -0.00450 D21 3.13912 -0.00000 0.00000 -0.00001 -0.00001 3.13911 D22 -0.00054 -0.00000 0.00000 -0.00000 -0.00000 -0.00055 D23 -3.13537 0.00000 0.00000 0.00001 0.00001 -3.13536 D24 -0.00418 -0.00000 0.00000 -0.00000 -0.00000 -0.00418 D25 3.13211 -0.00000 0.00000 -0.00000 -0.00000 3.13211 D26 0.01612 0.00000 0.00000 0.00000 0.00000 0.01612 D27 -3.13221 -0.00000 0.00000 -0.00001 -0.00001 -3.13222 D28 -0.00732 -0.00000 0.00000 -0.00000 -0.00000 -0.00732 D29 3.13969 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1.25925 D48 -3.04189 0.00001 0.00000 0.00001 0.00001 -3.04188 D49 0.10106 0.00001 0.00000 0.00002 0.00002 0.10108 D50 1.18338 0.00000 0.00000 0.00001 0.00001 1.18339 D51 -1.95685 0.00001 0.00000 0.00002 0.00002 -1.95684 D52 -0.93550 0.00001 0.00000 0.00001 0.00001 -0.93548 D53 2.20746 0.00001 0.00000 0.00002 0.00002 2.20747 D54 1.10754 -0.00000 0.00000 -0.00000 -0.00000 1.10754 D55 -0.99336 -0.00000 0.00000 -0.00000 -0.00000 -0.99337 D56 -3.08636 -0.00000 0.00000 -0.00000 -0.00000 -3.08636 D57 -1.06018 -0.00000 0.00000 -0.00001 -0.00001 -1.06019 D58 3.12210 -0.00000 0.00000 -0.00001 -0.00001 3.12209 D59 1.02911 -0.00000 0.00000 -0.00001 -0.00001 1.02910 D60 -3.12687 -0.00000 0.00000 -0.00001 -0.00001 -3.12688 D61 1.05541 -0.00000 0.00000 -0.00001 -0.00001 1.05540 D62 -1.03758 -0.00000 0.00000 -0.00001 -0.00001 -1.03759 D63 1.85881 0.00000 0.00000 0.00001 0.00001 1.85882 D64 -1.28494 0.00001 0.00000 0.00002 0.00002 -1.28493 D65 -2.26128 0.00000 0.00000 0.00001 0.00001 -2.26127 D66 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0.00000 0.00000 -0.00741 D85 0.00529 0.00000 0.00000 0.00000 0.00000 0.00529 D86 -3.12717 0.00000 0.00000 0.00000 0.00000 -3.12717 D87 3.13952 -0.00000 0.00000 -0.00001 -0.00001 3.13952 D88 0.00707 -0.00000 0.00000 -0.00001 -0.00001 0.00706 D89 -2.96505 0.00001 0.00000 0.00002 0.00002 -2.96502 D90 0.17652 0.00001 0.00000 0.00003 0.00003 0.17655 D91 0.18418 0.00001 0.00000 0.00003 0.00003 0.18421 D92 -2.95744 0.00002 0.00000 0.00004 0.00004 -2.95740 D93 3.14091 -0.00000 0.00000 -0.00000 -0.00000 3.14091 D94 -0.00131 -0.00000 0.00000 -0.00000 -0.00000 -0.00131 D95 -0.00253 -0.00000 0.00000 -0.00000 -0.00000 -0.00253 D96 3.13844 -0.00000 0.00000 -0.00000 -0.00000 3.13844 D97 3.14018 -0.00000 0.00000 -0.00000 -0.00000 3.14018 D98 -0.00079 -0.00000 0.00000 -0.00000 -0.00000 -0.00079 D99 -0.00168 -0.00000 0.00000 -0.00000 -0.00000 -0.00169 D100 3.14053 -0.00000 0.00000 -0.00000 -0.00000 3.14053 D101 -3.13373 0.00000 0.00000 0.00001 0.00001 -3.13372 D102 0.02072 0.00000 0.00000 0.00001 0.00001 0.02073 D103 0.00789 -0.00000 0.00000 -0.00000 -0.00000 0.00789 D104 -3.12085 -0.00000 0.00000 -0.00000 -0.00000 -3.12085 D105 3.13535 -0.00000 0.00000 -0.00001 -0.00001 3.13535 D106 -0.00361 -0.00000 0.00000 -0.00000 -0.00000 -0.00362 D107 -0.00626 -0.00000 0.00000 -0.00000 -0.00000 -0.00626 D108 3.13796 0.00000 0.00000 0.00000 0.00000 3.13796 D109 -0.00425 0.00000 0.00000 0.00000 0.00000 -0.00425 D110 -3.13947 0.00000 0.00000 0.00000 0.00000 -3.13947 D111 3.12465 0.00000 0.00000 0.00000 0.00000 3.12465 D112 -0.01057 0.00000 0.00000 0.00000 0.00000 -0.01057 D113 0.00104 0.00000 0.00000 0.00000 0.00000 0.00104 D114 -3.13900 0.00000 0.00000 0.00000 0.00000 -3.13900 D115 3.13997 -0.00000 0.00000 -0.00000 -0.00000 3.13997 D116 -0.00007 -0.00000 0.00000 -0.00000 -0.00000 -0.00007 D117 -0.00108 -0.00000 0.00000 -0.00000 -0.00000 -0.00108 D118 -3.13961 -0.00000 0.00000 -0.00000 -0.00000 -3.13961 D119 3.13418 -0.00000 0.00000 -0.00000 -0.00000 3.13418 D120 -0.00435 -0.00000 0.00000 -0.00000 -0.00000 -0.00435 D121 0.00268 -0.00000 0.00000 -0.00000 -0.00000 0.00268 D122 3.14120 0.00000 0.00000 0.00000 0.00000 3.14120 D123 -3.14046 -0.00000 0.00000 -0.00000 -0.00000 -3.14046 D124 -0.00193 -0.00000 0.00000 -0.00000 -0.00000 -0.00193 Item Value Threshold Converged? Maximum Force 0.023293 0.000002 NO RMS Force 0.001445 0.000001 NO Maximum Displacement 0.044382 0.000006 NO RMS Displacement 0.003137 0.000004 NO Predicted change in Energy=-7.326171D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.754522 -1.550393 2.613502 2 9 0 -3.556328 -0.924243 1.740584 3 9 0 -6.938920 -0.986295 -1.491753 4 8 0 -0.784021 0.307249 -1.221533 5 7 0 -2.203162 2.003403 0.786990 6 7 0 1.568392 -1.038442 0.239537 7 7 0 -1.992760 2.743666 -0.320884 8 7 0 -3.828312 3.466197 0.769735 9 7 0 8.710195 0.782211 -1.740373 10 6 0 -1.506922 -0.179791 -0.117173 11 6 0 -0.867891 -1.538919 0.288518 12 6 0 -1.387575 0.832426 1.047523 13 6 0 -2.976673 -0.397473 -0.489837 14 6 0 -0.780746 -2.488308 -0.909080 15 6 0 0.497486 -1.350816 0.898951 16 6 0 -3.935206 -0.764163 0.452817 17 6 0 -3.420534 -0.237333 -1.803096 18 6 0 2.667428 -0.932613 1.068263 19 6 0 -5.270557 -0.968144 0.152435 20 6 0 -4.752201 -0.432993 -2.158229 21 6 0 -3.306513 2.436940 1.415452 22 6 0 2.413216 -1.172448 2.391185 23 6 0 -5.652453 -0.795116 -1.169389 24 6 0 3.972257 -0.574516 0.480773 25 6 0 -2.991155 3.609625 -0.286516 26 6 0 5.155403 -0.655830 1.226935 27 6 0 4.033150 -0.143829 -0.850654 28 6 0 6.372341 -0.306919 0.663209 29 6 0 5.245913 0.205979 -1.425345 30 6 0 6.418938 0.126254 -0.667267 31 6 0 7.679828 0.487260 -1.257951 32 1 0 -1.520682 -1.972541 1.053450 33 1 0 -0.342928 1.141874 1.131952 34 1 0 -1.718395 0.404414 1.993733 35 1 0 -0.119649 -2.067364 -1.667262 36 1 0 -1.769532 -2.645960 -1.345773 37 1 0 -0.382001 -3.453833 -0.590816 38 1 0 -1.022176 1.243844 -1.337510 39 1 0 -2.694488 0.039362 -2.558480 40 1 0 -5.981114 -1.248478 0.919680 41 1 0 -5.094017 -0.309675 -3.178649 42 1 0 -3.676129 1.981573 2.323733 43 1 0 3.091960 -1.141189 3.230492 44 1 0 -3.111727 4.368386 -1.046198 45 1 0 5.132127 -1.005293 2.253397 46 1 0 3.116585 -0.085438 -1.425678 47 1 0 7.286150 -0.372887 1.242787 48 1 0 5.290472 0.541396 -2.455408 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.442688 0.000000 3 F 8.738442 4.679080 0.000000 4 O 4.530501 4.239858 6.295161 0.000000 5 N 4.971268 3.363259 6.046351 2.987485 0.000000 6 N 2.561286 5.341249 8.681845 3.078872 4.876181 7 N 5.881931 4.488646 6.304604 2.865021 1.348941 8 N 7.040456 4.504718 5.883442 4.817864 2.186591 9 N 9.364294 12.864549 15.750690 9.520237 11.268551 10 C 3.801219 2.864530 5.660964 1.406913 2.463452 11 C 2.835119 3.116732 6.350760 2.386551 3.818307 12 C 3.566327 2.875710 6.369701 2.405972 1.450603 13 C 4.988161 2.363951 4.129158 2.416554 2.827156 14 C 3.955416 4.143775 6.365427 2.812965 5.007533 15 C 1.745160 4.162177 7.819749 2.981257 4.307763 16 C 5.223051 1.351858 3.585107 3.725767 3.281931 17 C 6.217842 3.612196 3.610667 2.754267 3.634754 18 C 2.535473 6.259969 9.941754 4.323531 5.694027 19 C 6.534328 2.337248 2.342460 4.862450 4.317599 20 C 7.371702 4.107577 2.352035 4.143889 4.594338 21 C 5.816026 3.386100 5.776224 4.225192 1.341754 22 C 1.715673 6.010020 10.127897 5.046143 5.828415 23 C 7.478638 3.588643 1.339950 4.991949 4.853528 24 C 3.981794 7.641271 11.095684 5.128112 6.698898 25 C 7.004711 4.998451 6.177372 4.080611 2.086456 26 C 4.700059 8.730986 12.400528 6.496096 7.836679 27 C 4.972745 8.057526 11.023025 4.852438 6.795886 28 C 6.075340 10.006013 13.501669 7.425831 8.882126 29 C 6.290447 9.422312 12.243206 6.034227 7.975831 30 C 6.757233 10.315387 13.429442 7.226520 8.943107 31 C 8.191461 11.714723 14.694686 8.465841 10.205584 32 H 2.790793 2.390593 6.066963 3.303885 4.042884 33 H 3.263079 3.868489 7.410805 2.535755 2.078870 34 H 3.212584 2.281975 6.429352 3.349691 2.061067 35 H 4.399588 4.973017 6.906661 2.505763 5.189944 36 H 4.821512 3.960120 5.431240 3.115784 5.133546 37 H 3.896463 4.680876 7.063541 3.834730 5.915775 38 H 5.155085 4.538412 6.324964 0.973334 2.546597 39 H 6.416572 4.489238 4.495006 2.347142 3.910374 40 H 6.951905 2.580427 2.607900 5.832226 4.986508 41 H 8.324290 5.190476 2.589806 4.773569 5.425280 42 H 5.673572 2.966172 5.831979 4.872019 2.128777 43 H 2.451885 6.816643 11.087928 6.077970 6.625517 44 H 7.960730 5.997978 6.596858 4.684207 3.127173 45 H 4.426085 8.703952 12.638698 6.985607 8.062820 46 H 4.903102 7.433477 10.095994 3.925635 6.128529 47 H 6.776986 10.867894 14.498503 8.465407 9.792934 48 H 7.116479 9.900521 12.362059 6.202962 8.294888 6 7 8 9 10 6 N 0.000000 7 N 5.224961 0.000000 8 N 7.049631 2.254053 0.000000 9 N 7.631525 10.973400 13.065933 0.000000 10 C 3.212800 2.970545 4.412334 10.389885 0.000000 11 C 2.487639 4.469590 5.834968 10.061997 1.555691 12 C 3.590366 2.427267 3.601544 10.475679 1.547690 13 C 4.647627 3.295965 4.152080 11.812636 1.531806 14 C 2.989963 5.402638 6.896536 10.072999 2.546310 15 C 1.295857 4.945109 6.475558 8.886193 2.534060 16 C 5.514554 4.083695 4.243561 12.927008 2.561823 17 C 5.450092 3.622408 4.527900 12.173660 2.550991 18 C 1.380531 6.096073 7.850687 6.880705 4.404225 19 C 6.839865 4.974486 4.703670 14.216466 3.854755 20 C 6.787175 4.591461 4.962885 13.523588 3.842116 21 C 6.101292 2.198838 1.322344 12.533900 3.526295 22 C 2.315443 6.488751 7.943728 7.780900 4.758646 23 C 7.361038 5.161035 5.024588 14.460278 4.321019 24 C 2.460079 6.872730 8.789753 5.405761 5.525826 25 C 6.532283 1.322066 1.355386 12.125575 4.073242 26 C 3.740052 8.065268 9.894811 4.848652 6.813209 27 C 2.839697 6.702975 8.801167 4.850145 5.588532 28 C 4.877761 8.958205 10.876630 3.525475 7.918835 29 C 4.224284 7.749715 9.888831 3.525980 6.889189 30 C 5.070168 8.816320 10.873194 2.613751 7.950820 31 C 6.474557 9.976393 12.059140 1.175323 9.281310 32 H 3.328269 4.935003 5.914856 10.957416 2.141144 33 H 3.033699 2.720002 4.204947 9.504665 2.159165 34 H 3.995248 3.302246 3.914644 11.083401 2.200441 35 H 2.746643 5.335474 7.093196 9.278555 2.808956 36 H 4.029772 5.490746 6.787667 11.033256 2.767745 37 H 3.213663 6.409087 7.849521 10.096216 3.494157 38 H 3.795648 2.055488 4.153762 9.751638 1.936734 39 H 5.211786 3.579458 4.909763 11.458094 2.723660 40 H 7.582991 5.777817 5.185094 15.067653 4.715459 41 H 7.523483 5.206487 5.607937 13.921822 4.717706 42 H 6.400732 3.226223 2.154572 13.091083 3.915990 43 H 3.358218 7.318384 8.670266 7.744258 5.768957 44 H 7.265701 2.101876 2.150594 12.373373 4.911660 45 H 4.093524 8.452551 10.123485 5.652251 7.097748 46 H 2.465372 5.943889 8.103429 5.669243 4.806029 47 H 5.843136 9.912424 11.768332 3.501629 8.899714 48 H 4.859269 7.902637 10.104863 3.501967 7.224405 11 12 13 14 15 11 C 0.000000 12 C 2.543508 0.000000 13 C 2.521051 2.530091 0.000000 14 C 1.530743 3.901770 3.060955 0.000000 15 C 1.507403 2.888265 3.861007 2.489325 0.000000 16 C 3.167912 3.064832 1.393500 3.844224 4.493546 17 C 3.547530 3.661056 1.395460 3.582546 4.887922 18 C 3.670706 4.422537 5.879619 4.268486 2.216350 19 C 4.441596 4.372732 2.449507 4.857584 5.828726 20 C 4.722024 4.816517 2.436656 4.642968 6.143938 21 C 4.798366 2.528273 3.431155 6.003418 5.392985 22 C 3.914227 4.502328 6.160501 4.777513 2.434871 23 C 5.056755 5.074719 2.789213 5.164125 6.512187 24 C 4.939035 5.570322 7.018622 5.308986 3.584906 25 C 5.598788 3.473322 4.012279 6.516002 6.179152 26 C 6.159589 6.712499 8.315329 6.569505 4.720886 27 C 5.221512 5.825839 7.023684 5.354772 4.125391 28 C 7.353854 7.852522 9.420285 7.641806 5.971534 29 C 6.584876 7.107086 8.297605 6.621656 5.511218 30 C 7.535529 8.023766 9.411869 7.663541 6.300664 31 C 8.919667 9.362272 10.720716 8.975356 7.721190 32 H 1.095119 2.808129 2.642438 2.159871 2.117408 33 H 2.858954 1.092782 3.454910 4.187567 2.640850 34 H 2.721701 1.089931 2.897310 4.203968 3.031420 35 H 2.159675 4.169709 3.512470 1.090451 2.734913 36 H 2.170117 4.239449 2.691748 1.092361 3.443190 37 H 2.162455 4.697589 4.010468 1.092029 2.723157 38 H 3.226692 2.447685 2.689336 3.764412 3.747451 39 H 3.732671 3.916661 2.133012 3.573800 4.906641 40 H 5.160211 5.044513 3.426020 5.650254 6.479442 41 H 5.602895 5.736082 3.423531 5.338698 6.998264 42 H 4.941879 2.861247 3.750370 6.230101 5.527557 43 H 4.949123 5.359733 7.156973 5.826546 3.494470 44 H 6.458523 4.456387 4.800124 7.243378 7.036995 45 H 6.336065 6.880251 8.581807 6.867507 4.840847 46 H 4.574617 5.219833 6.172597 4.607586 3.723542 47 H 8.292083 8.759247 10.408080 8.612802 6.867352 48 H 7.055656 7.546624 8.549306 6.959161 6.148570 16 17 18 19 20 16 C 0.000000 17 C 2.373095 0.000000 18 C 6.633394 6.766934 0.000000 19 C 1.383835 2.789404 7.990720 0.000000 20 C 2.755851 1.392027 8.106218 2.427807 0.000000 21 C 3.401321 4.186143 6.867489 4.128835 4.806009 22 C 6.650295 7.245624 1.368308 8.005880 8.519810 23 C 2.362508 2.386246 8.616635 1.386723 1.385421 24 C 7.909786 7.744876 1.475113 9.257017 9.115950 25 C 4.535181 4.157339 7.381525 5.132672 4.790339 26 C 9.124152 9.105104 2.508347 10.485835 10.472326 27 C 8.098058 7.514871 2.483871 9.393862 8.886831 28 C 10.319829 10.098906 3.779146 11.672840 11.477450 29 C 9.421338 8.685996 3.763384 10.698790 10.045282 30 C 10.452546 9.911484 4.266977 11.769194 11.284063 31 C 11.806853 11.137335 5.705389 13.108007 12.498508 32 H 2.766019 3.844508 4.315314 3.985248 4.809138 33 H 4.122943 4.470836 3.656473 5.449143 5.722516 34 H 2.941810 4.210110 4.677561 4.229911 5.209992 35 H 4.555386 3.776679 4.066762 5.572381 4.936877 36 H 3.386183 2.955747 5.333830 4.161355 3.801793 37 H 4.576981 4.587829 4.290467 5.534352 5.539035 38 H 3.965237 2.857057 4.913032 5.016131 4.171145 39 H 3.354541 1.083655 6.545850 3.873017 2.148838 40 H 2.153663 3.872015 8.655584 1.082655 3.413029 41 H 3.838873 2.167470 8.869292 3.400128 1.083191 42 H 3.332643 4.692504 7.092912 3.994692 5.203464 43 H 7.565625 8.280492 2.213361 8.912692 9.543098 44 H 5.410012 4.677703 8.122202 5.880121 5.194325 45 H 9.247527 9.496994 2.735794 10.612787 10.839276 46 H 7.329200 6.549767 2.671926 8.579847 7.910451 47 H 11.255931 11.132334 4.655787 12.618007 12.509693 48 H 9.760911 8.770037 4.633500 10.982481 10.094208 21 22 23 24 25 21 C 0.000000 22 C 6.833377 0.000000 23 C 4.757207 8.824686 0.000000 24 C 7.932402 2.537283 9.767638 0.000000 25 C 2.090774 7.697112 5.221467 8.159956 0.000000 26 C 9.011370 3.023567 11.071202 1.401143 9.319391 27 C 8.103473 3.767195 9.712707 1.400677 7.984205 28 C 10.088353 4.405645 12.173431 2.421837 10.193937 29 C 9.283928 4.948751 10.947241 2.421706 8.985045 30 C 10.210847 5.204475 12.116911 2.792010 10.041349 31 C 11.473798 6.618763 13.394105 4.230438 11.160767 32 H 4.771139 4.231458 4.837238 5.696913 5.926076 33 H 3.246599 3.812884 6.102389 4.689441 3.887795 34 H 2.643425 4.440121 5.188547 5.969160 4.134348 35 H 6.320442 4.866957 5.698983 4.856578 6.510008 36 H 5.985195 5.799265 4.305092 6.371443 6.461171 37 H 6.875980 4.680842 5.931373 5.329008 7.536094 38 H 3.771005 5.616364 5.062123 5.617557 3.252443 39 H 4.681356 7.215006 3.372756 7.352510 4.242241 40 H 4.580566 8.522669 2.162813 9.985814 5.830603 41 H 5.643123 9.387544 2.141175 9.780534 5.305410 42 H 1.081180 6.858026 4.880344 8.272116 3.151690 43 H 7.552340 1.079864 9.795074 2.942277 8.481973 44 H 3.134987 8.546428 5.756059 8.771930 1.080450 45 H 9.152146 2.727527 11.316660 2.161727 9.681752 46 H 7.462614 4.030479 8.801441 2.146142 7.228808 47 H 10.960359 5.069872 13.168308 3.406348 11.127541 48 H 9.616903 5.891123 11.098996 3.406481 9.094145 26 27 28 29 30 26 C 0.000000 27 C 2.416189 0.000000 28 C 1.385808 2.791092 0.000000 29 C 2.790251 1.386878 2.427749 0.000000 30 C 2.407525 2.408020 1.399991 1.398938 0.000000 31 C 3.722101 3.723227 2.455830 2.455825 1.438428 32 H 6.806903 6.149378 8.076286 7.528425 8.390672 33 H 5.785534 4.973311 6.885751 6.216979 7.070468 34 H 6.997227 6.439827 8.230207 7.760868 8.565891 35 H 6.180209 4.648933 7.118722 5.832313 6.968865 36 H 7.650762 6.338527 8.706160 7.573398 8.671596 37 H 6.464973 5.524237 7.556241 6.764915 7.686067 38 H 6.953245 5.264882 7.815793 6.354040 7.554364 39 H 8.742622 6.943439 9.628426 8.022577 9.307996 40 H 11.156507 10.229361 12.391940 11.561174 12.576549 41 H 11.161523 9.420841 12.092859 10.500197 11.791743 42 H 9.281962 8.603898 10.438692 9.839267 10.691056 43 H 2.916780 4.305382 4.248275 5.303885 5.278988 44 H 9.937570 8.452667 10.711120 9.344492 10.439006 45 H 1.084569 3.403674 2.134140 3.874696 3.386230 46 H 3.393888 1.083583 3.874590 2.149177 3.394928 47 H 2.149510 3.875174 1.084117 3.408311 2.156271 48 H 3.874435 2.150728 3.408204 1.084214 2.154816 31 32 33 34 35 31 C 0.000000 32 H 9.800132 0.000000 33 H 8.396712 3.330593 0.000000 34 H 9.945195 2.563813 1.782813 0.000000 35 H 8.217389 3.061725 4.264348 4.697718 0.000000 36 H 9.955660 2.504334 4.745736 4.523240 1.777706 37 H 8.998353 2.488861 4.908154 4.832381 1.774784 38 H 8.735194 4.038605 2.563205 3.505217 3.447809 39 H 10.465105 4.297862 4.512722 4.669975 3.444178 40 H 13.941887 4.520798 6.127641 4.696426 6.459072 41 H 12.941997 5.783122 6.577319 6.217578 5.487995 42 H 12.000800 4.679165 3.638085 2.535558 6.706003 43 H 6.621669 5.167894 4.627603 5.201728 5.929606 44 H 11.470206 6.866389 4.777129 5.186100 7.124403 45 H 4.587817 6.829005 5.987002 6.998882 6.639331 46 H 4.602097 5.586724 4.473924 5.942168 3.802579 47 H 2.673674 8.952935 7.778793 9.069176 8.135448 48 H 2.673173 8.063733 6.705589 8.302882 6.057740 36 37 38 39 40 36 H 0.000000 37 H 1.774221 0.000000 38 H 3.960957 4.799535 0.000000 39 H 3.088229 4.628359 2.395448 0.000000 40 H 4.982235 6.204455 5.991464 4.955607 0.000000 41 H 4.457563 6.227817 4.731078 2.502833 4.297044 42 H 6.206001 6.992103 4.581748 5.345260 4.209222 43 H 6.844022 5.658544 6.594023 8.269757 9.363335 44 H 7.147887 8.297342 3.770126 4.604512 6.606604 45 H 7.954791 6.670120 7.471858 9.246695 11.195627 46 H 5.516956 4.927797 4.347886 5.921773 9.466864 47 H 9.688802 8.464920 8.848731 10.687971 13.300051 48 H 7.825227 7.184393 6.449237 8.001391 11.901409 41 42 43 44 45 41 H 0.000000 42 H 6.126698 0.000000 43 H 10.429704 7.508721 0.000000 44 H 5.510089 4.167957 9.334411 0.000000 45 H 11.600217 9.301166 2.266156 10.379059 0.000000 46 H 8.398642 8.029420 4.774424 7.666317 4.294663 47 H 13.146164 11.264258 4.704517 11.654826 2.461927 48 H 10.444377 10.262273 6.324081 9.339629 4.958847 46 47 48 46 H 0.000000 47 H 4.958690 0.000000 48 H 2.485769 4.300616 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2892360 0.0617190 0.0598266 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3107.3189271412 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : TetraHydroFuran, Eps= 7.425700 Eps(inf)= 1.974025 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-44069.chk" B after Tr= 0.000427 0.000147 -0.000218 Rot= 1.000000 -0.000006 -0.000012 -0.000010 Ang= -0.00 deg. ExpMin= 1.17D-01 ExpMax= 2.19D+04 ExpMxC= 3.30D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 1009 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 1009 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= 41425968. Iteration 1 A*A^-1 deviation from unit magnitude is 4.00D-15 for 3527. Iteration 1 A*A^-1 deviation from orthogonality is 2.24D-15 for 2528 2091. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 3527. Iteration 1 A^-1*A deviation from orthogonality is 3.55D-15 for 3685 241. Error on total polarization charges = 0.00946 SCF Done: E(RM062X) = -1794.87932444 A.U. after 10 cycles NFock= 10 Conv=0.84D-08 -V/T= 2.0070 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000038298 0.000002955 0.000002839 2 9 0.000002382 -0.000004415 -0.000000397 3 9 0.000002699 0.000001962 0.000001196 4 8 0.000005027 -0.000001893 0.000005396 5 7 0.000027636 0.000022111 0.000032604 6 7 0.000002704 0.000009180 -0.000011750 7 7 -0.000004714 -0.000004578 -0.000002483 8 7 -0.000000406 -0.000005517 0.000004811 9 7 -0.035993243 -0.010299901 0.016853296 10 6 0.000003897 0.000003377 -0.000006391 11 6 0.000000238 0.000000908 -0.000004010 12 6 -0.000005653 -0.000011508 -0.000011314 13 6 -0.000005695 0.000015221 0.000011669 14 6 0.000012284 -0.000000717 -0.000002927 15 6 0.000017943 -0.000008540 -0.000012317 16 6 -0.000002731 0.000006251 0.000000823 17 6 0.000002235 -0.000011115 -0.000003088 18 6 0.000015971 -0.000007961 -0.000044396 19 6 0.000001075 -0.000001644 0.000000194 20 6 0.000000297 0.000003974 0.000000600 21 6 -0.000016489 -0.000014799 -0.000009877 22 6 -0.000013923 0.000006755 0.000028753 23 6 -0.000002409 -0.000000971 -0.000000356 24 6 -0.000100749 -0.000023610 0.000045561 25 6 -0.000000258 -0.000001457 0.000003377 26 6 0.000168620 0.000017832 -0.000007763 27 6 0.000101856 0.000057123 -0.000114810 28 6 -0.000012670 -0.000134968 0.000419029 29 6 -0.000373908 0.000029770 -0.000245958 30 6 0.000900034 0.000256298 -0.000415602 31 6 0.035219560 0.010084679 -0.016492714 32 1 -0.000012939 -0.000000403 -0.000013009 33 1 -0.000000282 0.000003325 -0.000000259 34 1 0.000004080 -0.000004495 0.000002021 35 1 -0.000004403 0.000004413 -0.000004698 36 1 0.000000063 -0.000001291 0.000002210 37 1 0.000003952 0.000001972 -0.000005010 38 1 -0.000007898 0.000000947 -0.000003573 39 1 -0.000000808 0.000002722 0.000000448 40 1 0.000000115 -0.000000135 0.000000122 41 1 -0.000000128 0.000002013 0.000000613 42 1 0.000005701 0.000003553 0.000008709 43 1 0.000002380 -0.000006461 0.000002909 44 1 -0.000000288 0.000001026 0.000005829 45 1 0.000019509 0.000003214 -0.000012814 46 1 0.000013090 0.000006037 -0.000010890 47 1 -0.000009317 -0.000002423 -0.000007354 48 1 -0.000002737 0.000001184 0.000010750 ------------------------------------------------------------------- Cartesian Forces: Max 0.035993243 RMS 0.004788069 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.041057081 RMS 0.002547087 Search for a local minimum. Step number 143 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 63 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 -1 0 0 0 -1 ITU= 0 0 -1 0 -1 -1 0 0 -1 0 -1 0 0 -1 -1 0 -1 0 0 -1 Use linear search instead of GDIIS. Skip linear search -- no minimum in search direction. Steepest descent instead of Quadratic search. Steepest descent step scaled to max of 0.05000. Iteration 1 RMS(Cart)= 0.00313924 RMS(Int)= 0.00000015 Iteration 2 RMS(Cart)= 0.00000033 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29787 0.00002 0.00000 0.00002 0.00002 3.29790 R2 3.24215 -0.00004 0.00000 -0.00005 -0.00005 3.24211 R3 2.55464 0.00000 0.00000 0.00000 0.00000 2.55464 R4 2.53214 -0.00000 0.00000 -0.00000 -0.00000 2.53213 R5 2.65868 -0.00000 0.00000 -0.00000 -0.00000 2.65868 R6 1.83933 0.00000 0.00000 0.00000 0.00000 1.83934 R7 2.54913 0.00000 0.00000 0.00000 0.00000 2.54913 R8 2.74124 -0.00000 0.00000 -0.00001 -0.00001 2.74124 R9 2.53555 0.00000 0.00000 0.00000 0.00000 2.53555 R10 2.44881 -0.00002 0.00000 -0.00003 -0.00003 2.44879 R11 2.60883 -0.00002 0.00000 -0.00002 -0.00002 2.60880 R12 2.49834 -0.00000 0.00000 -0.00000 -0.00000 2.49834 R13 2.49887 -0.00000 0.00000 -0.00000 -0.00000 2.49887 R14 2.56131 0.00000 0.00000 0.00000 0.00000 2.56131 R15 2.22104 -0.04106 0.00000 -0.05000 -0.05000 2.17104 R16 2.93983 -0.00000 0.00000 -0.00000 -0.00000 2.93983 R17 2.92471 0.00000 0.00000 0.00000 0.00000 2.92471 R18 2.89469 -0.00000 0.00000 -0.00000 -0.00000 2.89469 R19 2.89269 0.00000 0.00000 0.00000 0.00000 2.89269 R20 2.84858 -0.00000 0.00000 -0.00001 -0.00001 2.84857 R21 2.06947 -0.00000 0.00000 -0.00000 -0.00000 2.06947 R22 2.06506 0.00000 0.00000 0.00000 0.00000 2.06506 R23 2.05967 0.00000 0.00000 0.00000 0.00000 2.05967 R24 2.63333 -0.00000 0.00000 -0.00000 -0.00000 2.63333 R25 2.63704 0.00000 0.00000 0.00000 0.00000 2.63704 R26 2.06065 0.00000 0.00000 0.00000 0.00000 2.06065 R27 2.06426 -0.00000 0.00000 -0.00000 -0.00000 2.06426 R28 2.06364 -0.00000 0.00000 -0.00000 -0.00000 2.06364 R29 2.61507 -0.00000 0.00000 -0.00000 -0.00000 2.61507 R30 2.63055 -0.00000 0.00000 -0.00000 -0.00000 2.63055 R31 2.04781 -0.00000 0.00000 -0.00000 -0.00000 2.04781 R32 2.58573 0.00001 0.00000 0.00002 0.00002 2.58574 R33 2.78756 -0.00008 0.00000 -0.00010 -0.00010 2.78746 R34 2.62053 0.00000 0.00000 0.00000 0.00000 2.62053 R35 2.04592 -0.00000 0.00000 -0.00000 -0.00000 2.04592 R36 2.61807 0.00000 0.00000 0.00000 0.00000 2.61807 R37 2.04693 -0.00000 0.00000 -0.00000 -0.00000 2.04693 R38 2.04313 0.00000 0.00000 0.00000 0.00000 2.04313 R39 2.04065 0.00000 0.00000 0.00001 0.00001 2.04065 R40 2.64778 0.00013 0.00000 0.00015 0.00015 2.64793 R41 2.64690 0.00012 0.00000 0.00015 0.00015 2.64704 R42 2.04175 -0.00000 0.00000 -0.00000 -0.00000 2.04175 R43 2.61880 -0.00016 0.00000 -0.00019 -0.00019 2.61861 R44 2.04954 -0.00001 0.00000 -0.00002 -0.00002 2.04952 R45 2.62082 -0.00015 0.00000 -0.00019 -0.00019 2.62063 R46 2.04768 -0.00001 0.00000 -0.00001 -0.00001 2.04767 R47 2.64560 0.00030 0.00000 0.00037 0.00037 2.64597 R48 2.04868 -0.00001 0.00000 -0.00001 -0.00001 2.04867 R49 2.64361 0.00031 0.00000 0.00038 0.00038 2.64399 R50 2.04887 -0.00001 0.00000 -0.00001 -0.00001 2.04885 R51 2.71824 -0.00088 0.00000 -0.00107 -0.00107 2.71716 A1 1.56069 0.00000 0.00000 0.00001 0.00001 1.56070 A2 1.87645 -0.00000 0.00000 -0.00000 -0.00000 1.87645 A3 2.09763 -0.00000 0.00000 -0.00000 -0.00000 2.09763 A4 1.91307 0.00000 0.00000 0.00000 0.00000 1.91307 A5 2.26405 0.00000 0.00000 0.00000 0.00000 2.26405 A6 1.95079 -0.00002 0.00000 -0.00003 -0.00003 1.95076 A7 1.79293 -0.00000 0.00000 -0.00000 -0.00000 1.79293 A8 1.79177 0.00000 0.00000 0.00000 0.00000 1.79177 A9 1.87138 -0.00000 0.00000 -0.00000 -0.00000 1.87137 A10 1.90147 -0.00000 0.00000 -0.00000 -0.00000 1.90147 A11 1.92968 0.00000 0.00000 0.00000 0.00000 1.92969 A12 1.92139 0.00000 0.00000 0.00000 0.00000 1.92140 A13 1.91073 -0.00000 0.00000 -0.00000 -0.00000 1.91072 A14 1.92838 0.00000 0.00000 0.00000 0.00000 1.92838 A15 1.94036 0.00000 0.00000 0.00000 0.00000 1.94036 A16 1.94836 -0.00000 0.00000 -0.00000 -0.00000 1.94835 A17 1.85795 0.00000 0.00000 0.00000 0.00000 1.85795 A18 1.92053 -0.00000 0.00000 -0.00000 -0.00000 1.92053 A19 1.91222 -0.00000 0.00000 -0.00000 -0.00000 1.91222 A20 1.88229 0.00000 0.00000 0.00000 0.00000 1.88229 A21 1.92776 -0.00000 0.00000 -0.00000 -0.00000 1.92776 A22 1.89944 -0.00000 0.00000 -0.00000 -0.00000 1.89944 A23 1.87786 0.00000 0.00000 0.00000 0.00000 1.87787 A24 1.89342 0.00000 0.00000 0.00000 0.00000 1.89342 A25 1.95311 0.00000 0.00000 0.00000 0.00000 1.95311 A26 1.91164 -0.00000 0.00000 -0.00000 -0.00000 1.91164 A27 2.13272 -0.00000 0.00000 -0.00000 -0.00000 2.13272 A28 2.11511 0.00000 0.00000 0.00000 0.00000 2.11512 A29 2.03535 0.00000 0.00000 0.00000 0.00000 2.03535 A30 1.91672 0.00000 0.00000 0.00000 0.00000 1.91672 A31 1.92916 -0.00000 0.00000 -0.00000 -0.00000 1.92916 A32 1.91893 0.00000 0.00000 0.00000 0.00000 1.91893 A33 1.90343 0.00000 0.00000 0.00000 0.00000 1.90343 A34 1.89925 0.00000 0.00000 0.00000 0.00000 1.89925 A35 1.89592 0.00000 0.00000 0.00000 0.00000 1.89592 A36 1.98864 0.00001 0.00000 0.00001 0.00001 1.98865 A37 2.11413 0.00000 0.00000 0.00000 0.00000 2.11413 A38 2.18042 -0.00001 0.00000 -0.00001 -0.00001 2.18041 A39 2.07461 -0.00000 0.00000 -0.00000 -0.00000 2.07461 A40 2.04853 0.00000 0.00000 0.00000 0.00000 2.04853 A41 2.16001 -0.00000 0.00000 -0.00000 -0.00000 2.16001 A42 2.12733 -0.00000 0.00000 -0.00000 -0.00000 2.12733 A43 2.06258 0.00000 0.00000 0.00000 0.00000 2.06258 A44 2.09324 0.00000 0.00000 0.00000 0.00000 2.09324 A45 2.00319 0.00003 0.00000 0.00004 0.00004 2.00323 A46 2.07571 -0.00002 0.00000 -0.00003 -0.00003 2.07568 A47 2.20427 -0.00001 0.00000 -0.00001 -0.00001 2.20426 A48 2.04234 -0.00000 0.00000 -0.00000 -0.00000 2.04234 A49 2.11490 0.00000 0.00000 0.00000 0.00000 2.11490 A50 2.12594 0.00000 0.00000 0.00000 0.00000 2.12594 A51 2.06721 -0.00000 0.00000 -0.00000 -0.00000 2.06721 A52 2.12494 -0.00000 0.00000 -0.00000 -0.00000 2.12494 A53 2.09104 0.00000 0.00000 0.00000 0.00000 2.09104 A54 1.92545 -0.00000 0.00000 -0.00000 -0.00000 1.92545 A55 2.13947 0.00000 0.00000 0.00000 0.00000 2.13948 A56 2.21824 0.00000 0.00000 0.00000 0.00000 2.21824 A57 1.92145 -0.00002 0.00000 -0.00002 -0.00002 1.92142 A58 2.10986 0.00001 0.00000 0.00001 0.00001 2.10987 A59 2.25184 0.00001 0.00000 0.00002 0.00002 2.25186 A60 2.06681 -0.00000 0.00000 -0.00000 -0.00000 2.06681 A61 2.08225 -0.00000 0.00000 -0.00000 -0.00000 2.08225 A62 2.13413 0.00000 0.00000 0.00000 0.00000 2.13413 A63 2.11853 -0.00004 0.00000 -0.00004 -0.00004 2.11849 A64 2.08481 -0.00006 0.00000 -0.00007 -0.00007 2.08474 A65 2.07984 0.00009 0.00000 0.00011 0.00011 2.07995 A66 2.00136 0.00000 0.00000 0.00000 0.00000 2.00136 A67 2.12467 -0.00000 0.00000 -0.00000 -0.00000 2.12467 A68 2.15715 0.00000 0.00000 0.00000 0.00000 2.15715 A69 2.10630 0.00001 0.00000 0.00001 0.00001 2.10632 A70 2.09970 0.00001 0.00000 0.00002 0.00002 2.09971 A71 2.07712 -0.00002 0.00000 -0.00003 -0.00003 2.07709 A72 2.10536 0.00001 0.00000 0.00001 0.00001 2.10537 A73 2.07628 0.00001 0.00000 0.00001 0.00001 2.07629 A74 2.10155 -0.00002 0.00000 -0.00003 -0.00003 2.10152 A75 2.08715 -0.00009 0.00000 -0.00011 -0.00011 2.08704 A76 2.10296 0.00004 0.00000 0.00005 0.00005 2.10302 A77 2.09305 0.00005 0.00000 0.00006 0.00006 2.09311 A78 2.08784 -0.00009 0.00000 -0.00011 -0.00011 2.08773 A79 2.10325 0.00005 0.00000 0.00005 0.00005 2.10331 A80 2.09209 0.00005 0.00000 0.00006 0.00006 2.09215 A81 2.09985 0.00007 0.00000 0.00009 0.00009 2.09993 A82 2.09103 -0.00004 0.00000 -0.00005 -0.00005 2.09099 A83 2.09230 -0.00003 0.00000 -0.00004 -0.00004 2.09226 A84 3.14138 -0.00000 0.00000 -0.00000 -0.00000 3.14138 A85 3.14156 -0.00000 0.00000 -0.00000 -0.00000 3.14156 D1 0.00637 -0.00000 0.00000 -0.00000 -0.00000 0.00636 D2 -3.13716 0.00000 0.00000 0.00000 0.00000 -3.13716 D3 -0.00627 0.00000 0.00000 0.00000 0.00000 -0.00627 D4 3.12705 -0.00000 0.00000 -0.00000 -0.00000 3.12705 D5 -2.89419 -0.00001 0.00000 -0.00001 -0.00001 -2.89420 D6 -0.81522 -0.00000 0.00000 -0.00001 -0.00001 -0.81523 D7 1.30713 -0.00000 0.00000 -0.00000 -0.00000 1.30713 D8 3.02972 -0.00001 0.00000 -0.00001 -0.00001 3.02971 D9 0.01420 0.00000 0.00000 0.00000 0.00000 0.01420 D10 -1.02155 0.00001 0.00000 0.00001 0.00001 -1.02154 D11 1.05527 0.00001 0.00000 0.00001 0.00001 1.05528 D12 3.12519 0.00001 0.00000 0.00001 0.00001 3.12520 D13 1.96544 -0.00000 0.00000 -0.00000 -0.00000 1.96544 D14 -2.24092 -0.00000 0.00000 -0.00000 -0.00000 -2.24093 D15 -0.17101 -0.00000 0.00000 -0.00001 -0.00001 -0.17102 D16 -0.02004 -0.00000 0.00000 -0.00000 -0.00000 -0.02004 D17 3.12795 0.00000 0.00000 0.00000 0.00000 3.12795 D18 -3.01985 0.00001 0.00000 0.00001 0.00001 -3.01984 D19 0.12814 0.00001 0.00000 0.00002 0.00002 0.12815 D20 -0.00450 0.00000 0.00000 0.00000 0.00000 -0.00450 D21 3.13911 -0.00000 0.00000 -0.00000 -0.00000 3.13911 D22 -0.00055 -0.00000 0.00000 -0.00000 -0.00000 -0.00055 D23 -3.13536 0.00001 0.00000 0.00001 0.00001 -3.13535 D24 -0.00418 -0.00000 0.00000 -0.00000 -0.00000 -0.00418 D25 3.13211 -0.00000 0.00000 -0.00000 -0.00000 3.13211 D26 0.01612 0.00000 0.00000 0.00000 0.00000 0.01613 D27 -3.13222 -0.00000 0.00000 -0.00000 -0.00000 -3.13222 D28 -0.00732 -0.00000 0.00000 -0.00000 -0.00000 -0.00732 D29 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D66 0.87816 0.00001 0.00000 0.00001 0.00001 0.87817 D67 -0.17625 0.00000 0.00000 0.00001 0.00001 -0.17625 D68 2.96318 0.00001 0.00000 0.00001 0.00001 2.96319 D69 0.00788 0.00000 0.00000 0.00000 0.00000 0.00788 D70 3.14072 0.00000 0.00000 0.00000 0.00000 3.14072 D71 -3.13502 -0.00000 0.00000 -0.00000 -0.00000 -3.13502 D72 -0.00218 -0.00000 0.00000 -0.00000 -0.00000 -0.00218 D73 3.14019 -0.00000 0.00000 -0.00000 -0.00000 3.14019 D74 0.00765 -0.00000 0.00000 -0.00000 -0.00000 0.00765 D75 -0.00011 0.00000 0.00000 0.00000 0.00000 -0.00011 D76 -3.13265 0.00000 0.00000 0.00000 0.00000 -3.13265 D77 3.13583 0.00000 0.00000 0.00000 0.00000 3.13584 D78 -0.00393 0.00000 0.00000 0.00000 0.00000 -0.00393 D79 0.00287 0.00000 0.00000 0.00000 0.00000 0.00287 D80 -3.13689 0.00000 0.00000 0.00000 0.00000 -3.13689 D81 0.00152 -0.00000 0.00000 -0.00000 -0.00000 0.00152 D82 -3.13979 0.00000 0.00000 0.00000 0.00000 -3.13979 D83 3.13391 -0.00000 0.00000 -0.00000 -0.00000 3.13391 D84 -0.00741 0.00000 0.00000 0.00000 0.00000 -0.00741 D85 0.00529 -0.00000 0.00000 -0.00000 -0.00000 0.00529 D86 -3.12717 0.00000 0.00000 0.00000 0.00000 -3.12717 D87 3.13952 -0.00001 0.00000 -0.00001 -0.00001 3.13951 D88 0.00706 -0.00001 0.00000 -0.00001 -0.00001 0.00705 D89 -2.96502 0.00000 0.00000 0.00001 0.00001 -2.96502 D90 0.17655 0.00001 0.00000 0.00001 0.00001 0.17656 D91 0.18421 0.00001 0.00000 0.00001 0.00001 0.18422 D92 -2.95740 0.00001 0.00000 0.00002 0.00002 -2.95739 D93 3.14091 -0.00000 0.00000 -0.00000 -0.00000 3.14091 D94 -0.00131 0.00000 0.00000 0.00000 0.00000 -0.00131 D95 -0.00253 -0.00000 0.00000 -0.00000 -0.00000 -0.00253 D96 3.13844 0.00000 0.00000 0.00000 0.00000 3.13844 D97 3.14018 -0.00000 0.00000 -0.00000 -0.00000 3.14018 D98 -0.00079 -0.00000 0.00000 -0.00000 -0.00000 -0.00079 D99 -0.00169 -0.00000 0.00000 -0.00000 -0.00000 -0.00169 D100 3.14053 -0.00000 0.00000 -0.00000 -0.00000 3.14053 D101 -3.13372 0.00000 0.00000 0.00000 0.00000 -3.13372 D102 0.02073 0.00000 0.00000 0.00000 0.00000 0.02073 D103 0.00789 0.00000 0.00000 0.00000 0.00000 0.00789 D104 -3.12085 0.00000 0.00000 0.00000 0.00000 -3.12085 D105 3.13535 -0.00000 0.00000 -0.00000 -0.00000 3.13534 D106 -0.00362 -0.00000 0.00000 -0.00000 -0.00000 -0.00362 D107 -0.00626 -0.00000 0.00000 -0.00000 -0.00000 -0.00627 D108 3.13796 0.00000 0.00000 0.00000 0.00000 3.13796 D109 -0.00425 0.00000 0.00000 0.00000 0.00000 -0.00425 D110 -3.13947 0.00000 0.00000 0.00000 0.00000 -3.13947 D111 3.12465 0.00000 0.00000 0.00000 0.00000 3.12465 D112 -0.01057 0.00000 0.00000 0.00000 0.00000 -0.01057 D113 0.00104 0.00000 0.00000 0.00000 0.00000 0.00104 D114 -3.13900 0.00000 0.00000 0.00000 0.00000 -3.13899 D115 3.13997 -0.00000 0.00000 -0.00000 -0.00000 3.13997 D116 -0.00007 0.00000 0.00000 0.00000 0.00000 -0.00007 D117 -0.00108 -0.00000 0.00000 -0.00000 -0.00000 -0.00108 D118 -3.13961 -0.00000 0.00000 -0.00000 -0.00000 -3.13961 D119 3.13418 -0.00000 0.00000 -0.00000 -0.00000 3.13418 D120 -0.00435 -0.00000 0.00000 -0.00000 -0.00000 -0.00435 D121 0.00268 -0.00000 0.00000 -0.00000 -0.00000 0.00268 D122 3.14120 0.00000 0.00000 0.00000 0.00000 3.14120 D123 -3.14046 -0.00000 0.00000 -0.00000 -0.00000 -3.14046 D124 -0.00193 0.00000 0.00000 0.00000 0.00000 -0.00193 Item Value Threshold Converged? Maximum Force 0.041057 0.000002 NO RMS Force 0.002547 0.000001 NO Maximum Displacement 0.044434 0.000006 NO RMS Displacement 0.003139 0.000004 NO Predicted change in Energy=-1.968015D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.755305 -1.550247 2.613195 2 9 0 -3.555600 -0.924226 1.740578 3 9 0 -6.938433 -0.986436 -1.491504 4 8 0 -0.783567 0.307361 -1.221743 5 7 0 -2.202632 2.003454 0.786880 6 7 0 1.568977 -1.038229 0.239171 7 7 0 -1.992345 2.743715 -0.321016 8 7 0 -3.827851 3.466170 0.769733 9 7 0 8.686682 0.776036 -1.730081 10 6 0 -1.506371 -0.179708 -0.117334 11 6 0 -0.867258 -1.538814 0.288306 12 6 0 -1.386978 0.832513 1.047354 13 6 0 -2.976139 -0.397449 -0.489889 14 6 0 -0.780149 -2.488191 -0.909304 15 6 0 0.498147 -1.350659 0.898651 16 6 0 -3.934585 -0.764170 0.452839 17 6 0 -3.420103 -0.237336 -1.803117 18 6 0 2.668038 -0.932368 1.067840 19 6 0 -5.269950 -0.968206 0.152560 20 6 0 -4.751788 -0.433052 -2.158149 21 6 0 -3.305958 2.436945 1.415420 22 6 0 2.413946 -1.172230 2.390789 23 6 0 -5.651951 -0.795203 -1.169237 24 6 0 3.972762 -0.574207 0.480284 25 6 0 -2.990777 3.609628 -0.286583 26 6 0 5.156003 -0.655504 1.226449 27 6 0 4.033447 -0.143468 -0.851217 28 6 0 6.372831 -0.306558 0.662752 29 6 0 5.246012 0.206417 -1.426042 30 6 0 6.419239 0.126705 -0.667906 31 6 0 7.679562 0.487655 -1.258450 32 1 0 -1.519984 -1.972468 1.053275 33 1 0 -0.342338 1.142006 1.131706 34 1 0 -1.717709 0.404489 1.993590 35 1 0 -0.119121 -2.067212 -1.667527 36 1 0 -1.768956 -2.645882 -1.345932 37 1 0 -0.381341 -3.453700 -0.591074 38 1 0 -1.021771 1.243946 -1.337704 39 1 0 -2.694125 0.039381 -2.558558 40 1 0 -5.980439 -1.248562 0.919860 41 1 0 -5.093685 -0.309757 -3.178544 42 1 0 -3.675485 1.981570 2.323734 43 1 0 3.092747 -1.140950 3.230052 44 1 0 -3.111440 4.368376 -1.046262 45 1 0 5.132791 -1.004995 2.252894 46 1 0 3.116811 -0.085127 -1.426125 47 1 0 7.286679 -0.372496 1.242261 48 1 0 5.290450 0.541860 -2.456094 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.442665 0.000000 3 F 8.738423 4.679079 0.000000 4 O 4.530517 4.239849 6.295161 0.000000 5 N 4.971279 3.363239 6.046345 2.987481 0.000000 6 N 2.561292 5.341209 8.681817 3.078855 4.876152 7 N 5.881946 4.488622 6.304589 2.865009 1.348941 8 N 7.040463 4.504691 5.883418 4.817854 2.186589 9 N 9.337151 12.837829 15.726011 9.495456 11.243612 10 C 3.801229 2.864522 5.660958 1.406912 2.463449 11 C 2.835129 3.116728 6.350748 2.386548 3.818306 12 C 3.566340 2.875694 6.369696 2.405970 1.450600 13 C 4.988161 2.363949 4.129154 2.416555 2.827152 14 C 3.955422 4.143790 6.365429 2.812959 5.007531 15 C 1.745172 4.162157 7.819733 2.981257 4.307758 16 C 5.223038 1.351858 3.585104 3.725764 3.281918 17 C 6.217844 3.612196 3.610665 2.754272 3.634758 18 C 2.535437 6.259897 9.941702 4.323505 5.693980 19 C 6.534310 2.337249 2.342458 4.862449 4.317588 20 C 7.371698 4.107577 2.352034 4.143893 4.594339 21 C 5.816032 3.386077 5.776211 4.225189 1.341755 22 C 1.715649 6.009972 10.127867 5.046153 5.828403 23 C 7.478625 3.588643 1.339948 4.991951 4.853523 24 C 3.981708 7.641145 11.095587 5.128033 6.698793 25 C 7.004724 4.998424 6.177347 4.080597 2.086454 26 C 4.699976 8.730897 12.400490 6.496094 7.836631 27 C 4.972665 8.057334 11.022827 4.852232 6.795684 28 C 6.075162 10.005847 13.501585 7.425783 8.882011 29 C 6.290291 9.422007 12.242870 6.033883 7.975504 30 C 6.757066 10.315167 13.429251 7.226326 8.942888 31 C 8.190728 11.713943 14.693980 8.465129 10.204841 32 H 2.790800 2.390592 6.066938 3.303882 4.042887 33 H 3.263106 3.868475 7.410801 2.535752 2.078868 34 H 3.212585 2.281960 6.429347 3.349690 2.061065 35 H 4.399598 4.973026 6.906669 2.505755 5.189938 36 H 4.821514 3.960144 5.431247 3.115775 5.133545 37 H 3.896465 4.680894 7.063542 3.834724 5.915775 38 H 5.155107 4.538401 6.324962 0.973335 2.546595 39 H 6.416581 4.489237 4.495004 2.347151 3.910384 40 H 6.951881 2.580429 2.607899 5.832224 4.986494 41 H 8.324287 5.190476 2.589806 4.773575 5.425286 42 H 5.673573 2.966159 5.831975 4.872020 2.128778 43 H 2.451871 6.816599 11.087900 6.077985 6.625512 44 H 7.960745 5.997950 6.596827 4.684190 3.127172 45 H 4.426003 8.703857 12.638643 6.985605 8.062778 46 H 4.902999 7.433247 10.095769 3.925400 6.128297 47 H 6.776828 10.867738 14.498420 8.465363 9.792830 48 H 7.116330 9.900206 12.361703 6.202604 8.294542 6 7 8 9 10 6 N 0.000000 7 N 5.224934 0.000000 8 N 7.049600 2.254053 0.000000 9 N 7.604685 10.949833 13.042217 0.000000 10 C 3.212775 2.970532 4.412322 10.364011 0.000000 11 C 2.487618 4.469580 5.834959 10.035447 1.555691 12 C 3.590336 2.427262 3.601539 10.449687 1.547690 13 C 4.647603 3.295948 4.152061 11.787134 1.531805 14 C 2.989946 5.402623 6.896526 10.047374 2.546312 15 C 1.295841 4.945103 6.475548 8.859186 2.534057 16 C 5.514523 4.083675 4.243535 12.900921 2.561819 17 C 5.450073 3.622400 4.527889 12.149341 2.550992 18 C 1.380519 6.096038 7.850642 6.853546 4.404182 19 C 6.839835 4.974467 4.703642 14.190641 3.854751 20 C 6.787154 4.591451 4.962871 13.499541 3.842114 21 C 6.101262 2.198841 1.322342 12.509046 3.526290 22 C 2.315467 6.488753 7.943715 7.754001 4.758641 23 C 7.361011 5.161021 5.024565 14.435364 4.321016 24 C 2.460007 6.872641 8.789652 5.378653 5.525728 25 C 6.532255 1.322065 1.355387 12.102726 4.073226 26 C 3.740046 8.065248 9.894767 4.822455 6.813175 27 C 2.839569 6.702769 8.800964 4.823949 5.588334 28 C 4.877681 8.958133 10.876527 3.500224 7.918740 29 C 4.224057 7.749373 9.888498 3.500731 6.888866 30 C 5.070000 8.816112 10.872979 2.586725 7.950617 31 C 6.473827 9.975690 12.058426 1.148864 9.280565 32 H 3.328251 4.934996 5.914849 10.930571 2.141144 33 H 3.033673 2.720000 4.204945 9.478763 2.159167 34 H 3.995214 3.302243 3.914642 11.056904 2.200443 35 H 2.746631 5.335455 7.093182 9.253655 2.808956 36 H 4.029752 5.490729 6.787655 11.008063 2.767746 37 H 3.213650 6.409073 7.849512 10.070603 3.494159 38 H 3.795634 2.055474 4.153752 9.727639 1.936733 39 H 5.211772 3.579456 4.909759 11.434675 2.723662 40 H 7.582959 5.777797 5.185063 15.041463 4.715454 41 H 7.523464 5.206483 5.607928 13.898759 4.717706 42 H 6.400702 3.226226 2.154571 13.065600 3.915992 43 H 3.358243 7.318393 8.670260 7.718152 5.768957 44 H 7.265675 2.101875 2.150595 12.351850 4.911642 45 H 4.093526 8.452539 10.123447 5.627282 7.097714 46 H 2.465239 5.943659 8.103198 5.644241 4.805797 47 H 5.843072 9.912360 11.768237 3.480510 8.899628 48 H 4.859063 7.902268 10.104502 3.480851 7.224074 11 12 13 14 15 11 C 0.000000 12 C 2.543512 0.000000 13 C 2.521047 2.530090 0.000000 14 C 1.530743 3.901773 3.060961 0.000000 15 C 1.507400 2.888261 3.861000 2.489322 0.000000 16 C 3.167908 3.064825 1.393500 3.844236 4.493533 17 C 3.547522 3.661061 1.395460 3.582541 4.887916 18 C 3.670663 4.422485 5.879574 4.268451 2.216307 19 C 4.441589 4.372725 2.449505 4.857595 5.828711 20 C 4.722014 4.816519 2.436655 4.642965 6.143928 21 C 4.798364 2.528272 3.431147 6.003417 5.392978 22 C 3.914220 4.502314 6.160487 4.777511 2.434871 23 C 5.056746 5.074716 2.789211 5.164129 6.512174 24 C 4.938939 5.570210 7.018526 5.308903 3.584810 25 C 5.598775 3.473316 4.012257 6.515984 6.179144 26 C 6.159547 6.712441 8.315295 6.569481 4.720838 27 C 5.221342 5.825643 7.023486 5.354606 4.125251 28 C 7.353745 7.852391 9.420195 7.641728 5.971408 29 C 6.584595 7.106774 8.297276 6.621370 5.510981 30 C 7.535340 8.023547 9.411671 7.663363 6.300479 31 C 8.918923 9.361507 10.719984 8.974646 7.720441 32 H 1.095118 2.808140 2.642429 2.159871 2.117406 33 H 2.858961 1.092783 3.454910 4.187569 2.640854 34 H 2.721706 1.089932 2.897313 4.203976 3.031411 35 H 2.159676 4.169707 3.512477 1.090451 2.734912 36 H 2.170114 4.239453 2.691756 1.092360 3.443184 37 H 2.162456 4.697593 4.010472 1.092029 2.723153 38 H 3.226691 2.447684 2.689334 3.764406 3.747455 39 H 3.732663 3.916669 2.133012 3.573788 4.906639 40 H 5.160205 5.044503 3.426019 5.650268 6.479425 41 H 5.602884 5.736086 3.423530 5.338690 6.998256 42 H 4.941883 2.861249 3.750373 6.230110 5.527551 43 H 4.949122 5.359726 7.156964 5.826547 3.494475 44 H 6.458508 4.456381 4.800099 7.243355 7.036987 45 H 6.336021 6.880200 8.581766 6.867476 4.840804 46 H 4.574417 5.219605 6.172367 4.607398 3.723380 47 H 8.291985 8.759129 10.407996 8.612729 6.867243 48 H 7.055375 7.546302 8.548962 6.958875 6.148343 16 17 18 19 20 16 C 0.000000 17 C 2.373096 0.000000 18 C 6.633336 6.766899 0.000000 19 C 1.383835 2.789405 7.990662 0.000000 20 C 2.755851 1.392027 8.106179 2.427808 0.000000 21 C 3.401304 4.186143 6.867438 4.128818 4.806007 22 C 6.650264 7.245619 1.368316 8.005845 8.519798 23 C 2.362507 2.386246 8.616586 1.386723 1.385422 24 C 7.909677 7.744795 1.475062 9.256910 9.115867 25 C 4.535154 4.157322 7.381489 5.132644 4.790321 26 C 9.124093 9.105093 2.508342 10.485777 10.472311 27 C 8.097862 7.514674 2.483845 9.393666 8.886635 28 C 10.319705 10.098854 3.779051 11.672722 11.477397 29 C 9.421019 8.685657 3.763274 10.698466 10.044944 30 C 10.452340 9.911300 4.266845 11.768991 11.283882 31 C 11.806100 11.136644 5.704689 13.107264 12.497825 32 H 2.766009 3.844491 4.315269 3.985232 4.809116 33 H 4.122937 4.470840 3.656428 5.449137 5.722517 34 H 2.941805 4.210116 4.677497 4.229906 5.209995 35 H 4.555397 3.776680 4.066738 5.572394 4.936881 36 H 3.386202 2.955739 5.333792 4.161374 3.801789 37 H 4.576994 4.587823 4.290434 5.534363 5.539029 38 H 3.965232 2.857062 4.913011 5.016127 4.171148 39 H 3.354541 1.083655 6.545827 3.873018 2.148837 40 H 2.153662 3.872015 8.655520 1.082655 3.413030 41 H 3.838873 2.167469 8.869259 3.400129 1.083191 42 H 3.332637 4.692512 7.092855 3.994684 5.203470 43 H 7.565598 8.280491 2.213379 8.912660 9.543090 44 H 5.409982 4.677680 8.122173 5.880090 5.194299 45 H 9.247460 9.496974 2.735806 10.612718 10.839249 46 H 7.328969 6.549544 2.671905 8.579617 7.910231 47 H 11.255814 11.132285 4.655719 12.617894 12.509641 48 H 9.760578 8.769678 4.633413 10.982142 10.093849 21 22 23 24 25 21 C 0.000000 22 C 6.833359 0.000000 23 C 4.757197 8.824661 0.000000 24 C 7.932294 2.537237 9.767542 0.000000 25 C 2.090775 7.697111 5.221443 8.159867 0.000000 26 C 9.011312 3.023503 11.071165 1.401224 9.319369 27 C 8.103274 3.767192 9.712509 1.400754 7.984001 28 C 10.088225 4.405482 12.173346 2.421830 10.193866 29 C 9.283607 4.948683 10.946908 2.421697 8.984704 30 C 10.210628 5.204347 12.116719 2.791929 10.041144 31 C 11.473055 6.618073 13.393392 4.229789 11.160080 32 H 4.771140 4.231445 4.837217 5.696817 5.926065 33 H 3.246600 3.812883 6.102386 4.689331 3.887793 34 H 2.643425 4.440088 5.188545 5.969037 4.134345 35 H 6.320438 4.866965 5.698992 4.856508 6.509987 36 H 5.985196 5.799259 4.305100 6.371361 6.461150 37 H 6.875981 4.680838 5.931375 5.328931 7.536078 38 H 3.771002 5.616380 5.062122 5.617484 3.252428 39 H 4.681363 7.215014 3.372756 7.352444 4.242232 40 H 4.580545 8.522626 2.162814 9.985699 5.830574 41 H 5.643124 9.387537 2.141176 9.780461 5.305397 42 H 1.081180 6.857997 4.880342 8.272001 3.151690 43 H 7.552328 1.079867 9.795052 2.942253 8.481980 44 H 3.134988 8.546434 5.756030 8.771852 1.080450 45 H 9.152093 2.727472 11.316610 2.161803 9.681738 46 H 7.462385 4.030465 8.801215 2.146217 7.228582 47 H 10.960242 5.069736 13.168225 3.406367 11.127478 48 H 9.616560 5.891066 11.098644 3.406497 9.093773 26 27 28 29 30 26 C 0.000000 27 C 2.416404 0.000000 28 C 1.385708 2.791311 0.000000 29 C 2.790469 1.386779 2.428153 0.000000 30 C 2.407529 2.408028 1.400187 1.399138 0.000000 31 C 3.721544 3.722676 2.455472 2.455474 1.437860 32 H 6.806849 6.149222 8.076156 7.528164 8.390486 33 H 5.785479 4.973119 6.885619 6.216675 7.070245 34 H 6.997143 6.439642 8.230040 7.760575 8.565667 35 H 6.180206 4.648761 7.118676 5.832011 6.968692 36 H 7.650739 6.338352 8.706087 7.573097 8.671419 37 H 6.464941 5.524098 7.556151 6.764667 7.685902 38 H 6.953250 5.264677 7.815756 6.353690 7.554170 39 H 8.742633 6.943246 9.628406 8.022235 9.307824 40 H 11.156435 10.229167 12.391802 11.560857 12.576342 41 H 11.161523 9.420650 12.092831 10.499858 11.791574 42 H 9.281884 8.603705 10.438537 9.838958 10.690832 43 H 2.916695 4.305420 4.248081 5.303882 5.278880 44 H 9.937565 8.452467 10.711076 9.344150 10.438811 45 H 1.084561 3.403864 2.134025 3.874908 3.386262 46 H 3.394080 1.083580 3.874804 2.149068 3.394967 47 H 2.149447 3.875386 1.084110 3.408709 2.156476 48 H 3.874646 2.150666 3.408602 1.084207 2.155025 31 32 33 34 35 31 C 0.000000 32 H 9.799385 0.000000 33 H 8.395946 3.330609 0.000000 34 H 9.944416 2.563828 1.782814 0.000000 35 H 8.216700 3.061725 4.264342 4.697720 0.000000 36 H 9.954959 2.504329 4.745738 4.523251 1.777706 37 H 8.997657 2.488863 4.908158 4.832390 1.774784 38 H 8.734498 4.038604 2.563203 3.505217 3.447801 39 H 10.464445 4.297846 4.512730 4.669984 3.444171 40 H 13.941130 4.520785 6.127633 4.696418 6.459087 41 H 12.941347 5.783099 6.577322 6.217583 5.487997 42 H 12.000039 4.679175 3.638086 2.535561 6.706008 43 H 6.621019 5.167889 4.627608 5.201703 5.929616 44 H 11.469558 6.866375 4.777127 5.186097 7.124377 45 H 4.587329 6.828946 5.986962 6.998802 6.639321 46 H 4.601619 5.586533 4.473708 5.941949 3.802393 47 H 2.673532 8.952817 7.778678 9.069024 8.135404 48 H 2.673041 8.063469 6.705280 8.302582 6.057438 36 37 38 39 40 36 H 0.000000 37 H 1.774220 0.000000 38 H 3.960949 4.799530 0.000000 39 H 3.088209 4.628345 2.395459 0.000000 40 H 4.982258 6.204470 5.991459 4.955608 0.000000 41 H 4.457552 6.227806 4.731085 2.502832 4.297046 42 H 6.206015 6.992114 4.581749 5.345273 4.209208 43 H 6.844020 5.658543 6.594042 8.269769 9.363294 44 H 7.147859 8.297320 3.770109 4.604497 6.606572 45 H 7.954758 6.670080 7.471865 9.246697 11.195543 46 H 5.516758 4.927643 4.347656 5.921560 9.466635 47 H 9.688733 8.464837 8.848697 10.687951 13.299919 48 H 7.824920 7.184150 6.448865 8.001026 11.901076 41 42 43 44 45 41 H 0.000000 42 H 6.126707 0.000000 43 H 10.429701 7.508696 0.000000 44 H 5.510068 4.167957 9.334425 0.000000 45 H 11.600202 9.301092 2.266076 10.379061 0.000000 46 H 8.398433 8.029195 4.774445 7.666100 4.294824 47 H 13.146134 11.264113 4.704349 11.654788 2.461842 48 H 10.444015 10.261946 6.324082 9.339252 4.959051 46 47 48 46 H 0.000000 47 H 4.958897 0.000000 48 H 2.485691 4.301023 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2893827 0.0617665 0.0598743 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3108.1972996582 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : TetraHydroFuran, Eps= 7.425700 Eps(inf)= 1.974025 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-44069.chk" B after Tr= -0.000429 -0.000141 0.000225 Rot= 1.000000 0.000005 0.000012 0.000010 Ang= 0.00 deg. ExpMin= 1.17D-01 ExpMax= 2.19D+04 ExpMxC= 3.30D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 1009 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 1009 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= 41403675. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 1667. Iteration 1 A*A^-1 deviation from orthogonality is 4.53D-15 for 1344 232. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 1667. Iteration 1 A^-1*A deviation from orthogonality is 2.48D-15 for 1473 492. Error on total polarization charges = 0.00945 SCF Done: E(RM062X) = -1794.87981414 A.U. after 10 cycles NFock= 10 Conv=0.79D-08 -V/T= 2.0070 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000020112 -0.000010536 -0.000005670 2 9 0.000000106 -0.000004226 -0.000000861 3 9 -0.000001998 0.000001372 -0.000000059 4 8 0.000001680 0.000003859 0.000000500 5 7 0.000024852 0.000024744 0.000031199 6 7 -0.000002080 -0.000001668 0.000004459 7 7 -0.000006714 -0.000004085 0.000000478 8 7 -0.000002611 -0.000001604 0.000002571 9 7 0.020418182 0.005849186 -0.009563704 10 6 0.000005433 -0.000003587 -0.000004299 11 6 0.000003954 0.000001528 -0.000001628 12 6 -0.000002233 -0.000015073 -0.000009969 13 6 -0.000004732 0.000018527 0.000009909 14 6 0.000007443 0.000002745 -0.000002329 15 6 -0.000014279 -0.000018335 0.000021966 16 6 -0.000000677 0.000006084 0.000001432 17 6 0.000001925 -0.000011199 -0.000001576 18 6 -0.000003738 -0.000017763 0.000021342 19 6 -0.000000144 -0.000001826 -0.000000370 20 6 -0.000001256 0.000003323 0.000000953 21 6 -0.000012240 -0.000016833 -0.000011267 22 6 0.000002795 0.000020295 -0.000014682 23 6 0.000001613 -0.000000332 0.000000244 24 6 0.000056017 0.000016216 -0.000029451 25 6 -0.000001687 -0.000000812 0.000004111 26 6 -0.000093534 -0.000023169 -0.000001621 27 6 -0.000059698 -0.000018471 0.000067677 28 6 0.000006932 0.000079798 -0.000238976 29 6 0.000211430 -0.000011991 0.000138943 30 6 -0.000510717 -0.000144850 0.000234013 31 6 -0.019980539 -0.005718087 0.009357234 32 1 -0.000014246 -0.000000524 -0.000013453 33 1 -0.000000872 0.000000900 -0.000000163 34 1 0.000005680 -0.000004731 0.000001220 35 1 -0.000003898 0.000004054 -0.000004014 36 1 -0.000001389 -0.000003092 -0.000000555 37 1 0.000004423 0.000002112 -0.000004248 38 1 -0.000007031 -0.000001995 -0.000003214 39 1 -0.000000155 0.000002896 0.000001000 40 1 -0.000000052 -0.000000207 0.000000048 41 1 -0.000000479 0.000001967 0.000000441 42 1 0.000005956 0.000003270 0.000008376 43 1 0.000000712 -0.000004773 -0.000005100 44 1 -0.000000423 0.000001169 0.000005860 45 1 -0.000010362 -0.000006702 0.000003662 46 1 -0.000007831 -0.000001024 0.000005029 47 1 0.000006098 -0.000002640 0.000000556 48 1 0.000000495 0.000006090 -0.000006016 ------------------------------------------------------------------- Cartesian Forces: Max 0.020418182 RMS 0.002716399 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.023292743 RMS 0.001445031 Search for a local minimum. Step number 144 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 63 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 -1 0 0 0 ITU= -1 0 0 -1 0 -1 -1 0 0 -1 0 -1 0 0 -1 -1 0 -1 0 0 Use linear search instead of GDIIS. Skip linear search -- no minimum in search direction. Steepest descent instead of Quadratic search. Steepest descent step scaled to max of 0.05000. Iteration 1 RMS(Cart)= 0.00313667 RMS(Int)= 0.00000013 Iteration 2 RMS(Cart)= 0.00000035 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29790 -0.00001 0.00000 -0.00003 -0.00003 3.29787 R2 3.24211 0.00002 0.00000 0.00005 0.00005 3.24215 R3 2.55464 -0.00000 0.00000 -0.00000 -0.00000 2.55464 R4 2.53213 0.00000 0.00000 0.00000 0.00000 2.53214 R5 2.65868 0.00000 0.00000 0.00000 0.00000 2.65868 R6 1.83934 -0.00000 0.00000 -0.00000 -0.00000 1.83933 R7 2.54913 -0.00000 0.00000 -0.00000 -0.00000 2.54913 R8 2.74124 0.00000 0.00000 0.00001 0.00001 2.74124 R9 2.53555 -0.00000 0.00000 -0.00000 -0.00000 2.53555 R10 2.44879 0.00001 0.00000 0.00003 0.00003 2.44881 R11 2.60880 0.00001 0.00000 0.00002 0.00002 2.60883 R12 2.49834 0.00000 0.00000 0.00000 0.00000 2.49834 R13 2.49887 0.00000 0.00000 0.00000 0.00000 2.49887 R14 2.56131 -0.00000 0.00000 -0.00000 -0.00000 2.56131 R15 2.17104 0.02329 0.00000 0.05000 0.05000 2.22104 R16 2.93983 0.00000 0.00000 0.00000 0.00000 2.93983 R17 2.92471 -0.00000 0.00000 -0.00000 -0.00000 2.92471 R18 2.89469 0.00000 0.00000 0.00000 0.00000 2.89469 R19 2.89269 -0.00000 0.00000 -0.00000 -0.00000 2.89269 R20 2.84857 0.00000 0.00000 0.00001 0.00001 2.84858 R21 2.06947 0.00000 0.00000 0.00000 0.00000 2.06947 R22 2.06506 -0.00000 0.00000 -0.00000 -0.00000 2.06506 R23 2.05967 -0.00000 0.00000 -0.00000 -0.00000 2.05967 R24 2.63333 0.00000 0.00000 0.00000 0.00000 2.63333 R25 2.63704 -0.00000 0.00000 -0.00000 -0.00000 2.63704 R26 2.06065 -0.00000 0.00000 -0.00000 -0.00000 2.06065 R27 2.06426 0.00000 0.00000 0.00000 0.00000 2.06426 R28 2.06364 0.00000 0.00000 0.00000 0.00000 2.06364 R29 2.61507 0.00000 0.00000 0.00000 0.00000 2.61507 R30 2.63055 0.00000 0.00000 0.00000 0.00000 2.63055 R31 2.04781 0.00000 0.00000 0.00000 0.00000 2.04781 R32 2.58574 -0.00001 0.00000 -0.00002 -0.00002 2.58573 R33 2.78746 0.00004 0.00000 0.00010 0.00010 2.78756 R34 2.62053 -0.00000 0.00000 -0.00000 -0.00000 2.62053 R35 2.04592 0.00000 0.00000 0.00000 0.00000 2.04592 R36 2.61807 -0.00000 0.00000 -0.00000 -0.00000 2.61807 R37 2.04693 0.00000 0.00000 0.00000 0.00000 2.04693 R38 2.04313 -0.00000 0.00000 -0.00000 -0.00000 2.04313 R39 2.04065 -0.00000 0.00000 -0.00001 -0.00001 2.04065 R40 2.64793 -0.00007 0.00000 -0.00015 -0.00015 2.64778 R41 2.64704 -0.00007 0.00000 -0.00015 -0.00015 2.64690 R42 2.04175 0.00000 0.00000 0.00000 0.00000 2.04175 R43 2.61861 0.00009 0.00000 0.00019 0.00019 2.61880 R44 2.04952 0.00001 0.00000 0.00002 0.00002 2.04954 R45 2.62063 0.00009 0.00000 0.00019 0.00019 2.62082 R46 2.04767 0.00000 0.00000 0.00001 0.00001 2.04768 R47 2.64597 -0.00017 0.00000 -0.00037 -0.00037 2.64560 R48 2.04867 0.00001 0.00000 0.00001 0.00001 2.04868 R49 2.64399 -0.00018 0.00000 -0.00038 -0.00038 2.64361 R50 2.04885 0.00001 0.00000 0.00001 0.00001 2.04887 R51 2.71716 0.00050 0.00000 0.00107 0.00107 2.71824 A1 1.56070 -0.00000 0.00000 -0.00001 -0.00001 1.56069 A2 1.87645 -0.00000 0.00000 -0.00000 -0.00000 1.87645 A3 2.09763 0.00000 0.00000 0.00000 0.00000 2.09763 A4 1.91307 -0.00000 0.00000 -0.00000 -0.00000 1.91307 A5 2.26405 -0.00000 0.00000 -0.00000 -0.00000 2.26405 A6 1.95076 0.00001 0.00000 0.00003 0.00003 1.95079 A7 1.79293 0.00000 0.00000 0.00000 0.00000 1.79293 A8 1.79177 -0.00000 0.00000 -0.00000 -0.00000 1.79177 A9 1.87137 0.00000 0.00000 0.00000 0.00000 1.87138 A10 1.90147 0.00000 0.00000 0.00000 0.00000 1.90147 A11 1.92969 -0.00000 0.00000 -0.00000 -0.00000 1.92968 A12 1.92140 -0.00000 0.00000 -0.00000 -0.00000 1.92139 A13 1.91072 0.00000 0.00000 0.00000 0.00000 1.91072 A14 1.92838 0.00000 0.00000 0.00000 0.00000 1.92838 A15 1.94036 -0.00000 0.00000 -0.00000 -0.00000 1.94036 A16 1.94835 0.00000 0.00000 0.00000 0.00000 1.94836 A17 1.85795 -0.00000 0.00000 -0.00000 -0.00000 1.85795 A18 1.92053 0.00000 0.00000 0.00000 0.00000 1.92054 A19 1.91222 -0.00000 0.00000 -0.00000 -0.00000 1.91222 A20 1.88229 -0.00000 0.00000 -0.00000 -0.00000 1.88229 A21 1.92776 0.00000 0.00000 0.00000 0.00000 1.92776 A22 1.89944 0.00000 0.00000 0.00000 0.00000 1.89944 A23 1.87787 -0.00000 0.00000 -0.00000 -0.00000 1.87786 A24 1.89342 -0.00000 0.00000 -0.00000 -0.00000 1.89342 A25 1.95311 -0.00000 0.00000 -0.00000 -0.00000 1.95311 A26 1.91164 -0.00000 0.00000 -0.00000 -0.00000 1.91164 A27 2.13272 0.00000 0.00000 0.00000 0.00000 2.13272 A28 2.11512 -0.00000 0.00000 -0.00000 -0.00000 2.11511 A29 2.03535 -0.00000 0.00000 -0.00000 -0.00000 2.03535 A30 1.91672 -0.00000 0.00000 -0.00000 -0.00000 1.91672 A31 1.92916 0.00000 0.00000 0.00000 0.00000 1.92916 A32 1.91893 -0.00000 0.00000 -0.00000 -0.00000 1.91893 A33 1.90343 -0.00000 0.00000 -0.00000 -0.00000 1.90343 A34 1.89925 0.00000 0.00000 0.00000 0.00000 1.89925 A35 1.89592 -0.00000 0.00000 -0.00000 -0.00000 1.89592 A36 1.98865 -0.00000 0.00000 -0.00001 -0.00001 1.98864 A37 2.11413 0.00000 0.00000 0.00000 0.00000 2.11413 A38 2.18041 0.00000 0.00000 0.00001 0.00001 2.18042 A39 2.07461 0.00000 0.00000 0.00000 0.00000 2.07461 A40 2.04853 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Maximum Force 0.023293 0.000002 NO RMS Force 0.001445 0.000001 NO Maximum Displacement 0.044383 0.000006 NO RMS Displacement 0.003137 0.000004 NO Predicted change in Energy=-7.326048D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.754502 -1.550459 2.613480 2 9 0 -3.556299 -0.924153 1.740615 3 9 0 -6.938951 -0.986255 -1.491659 4 8 0 -0.784028 0.307200 -1.221590 5 7 0 -2.203095 2.003407 0.786950 6 7 0 1.568382 -1.038475 0.239525 7 7 0 -1.992735 2.743635 -0.320954 8 7 0 -3.828251 3.466196 0.769708 9 7 0 8.710168 0.782354 -1.740291 10 6 0 -1.506913 -0.179810 -0.117206 11 6 0 -0.867901 -1.538946 0.288490 12 6 0 -1.387516 0.832421 1.047473 13 6 0 -2.976676 -0.397471 -0.489834 14 6 0 -0.780763 -2.488337 -0.909106 15 6 0 0.497474 -1.350861 0.898931 16 6 0 -3.935199 -0.764109 0.452850 17 6 0 -3.420556 -0.237374 -1.803092 18 6 0 2.667414 -0.932656 1.068258 19 6 0 -5.270560 -0.968075 0.152500 20 6 0 -4.752234 -0.433022 -2.158194 21 6 0 -3.306428 2.436959 1.415436 22 6 0 2.413197 -1.172509 2.391175 23 6 0 -5.652475 -0.795089 -1.169324 24 6 0 3.972242 -0.574532 0.480782 25 6 0 -2.991130 3.609594 -0.286578 26 6 0 5.155389 -0.655885 1.226937 27 6 0 4.033130 -0.143769 -0.850620 28 6 0 6.372325 -0.306937 0.663229 29 6 0 5.245891 0.206080 -1.425293 30 6 0 6.418917 0.126316 -0.667221 31 6 0 7.679804 0.487367 -1.257886 32 1 0 -1.520704 -1.972558 1.053418 33 1 0 -0.342862 1.141855 1.131863 34 1 0 -1.718310 0.404427 1.993700 35 1 0 -0.119665 -2.067398 -1.667290 36 1 0 -1.769551 -2.645984 -1.345798 37 1 0 -0.382024 -3.453864 -0.590841 38 1 0 -1.022182 1.243794 -1.337582 39 1 0 -2.694518 0.039277 -2.558499 40 1 0 -5.981109 -1.248365 0.919767 41 1 0 -5.094065 -0.309739 -3.178613 42 1 0 -3.676007 1.981622 2.323748 43 1 0 3.091938 -1.141259 3.230485 44 1 0 -3.111729 4.368332 -1.046277 45 1 0 5.132116 -1.005407 2.253379 46 1 0 3.116564 -0.085346 -1.425638 47 1 0 7.286136 -0.372937 1.242801 48 1 0 5.290446 0.541561 -2.455335 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.442652 0.000000 3 F 8.738405 4.679080 0.000000 4 O 4.530534 4.239856 6.295160 0.000000 5 N 4.971272 3.363219 6.046360 2.987491 0.000000 6 N 2.561286 5.341226 8.681846 3.078885 4.876142 7 N 5.881960 4.488593 6.304576 2.865019 1.348941 8 N 7.040451 4.504641 5.883414 4.817864 2.186591 9 N 9.364292 12.864490 15.750706 9.520220 11.268418 10 C 3.801227 2.864530 5.660964 1.406914 2.463453 11 C 2.835119 3.116748 6.350752 2.386553 3.818307 12 C 3.566334 2.875695 6.369711 2.405972 1.450603 13 C 4.988149 2.363951 4.129158 2.416554 2.827158 14 C 3.955410 4.143826 6.365446 2.812950 5.007534 15 C 1.745159 4.162162 7.819737 2.981279 4.307751 16 C 5.223023 1.351858 3.585107 3.725766 3.281912 17 C 6.217830 3.612195 3.610667 2.754267 3.634780 18 C 2.535473 6.259932 9.941746 4.323552 5.693985 19 C 6.534292 2.337248 2.342460 4.862449 4.317588 20 C 7.371681 4.107576 2.352035 4.143888 4.594362 21 C 5.816009 3.386038 5.776229 4.225196 1.341755 22 C 1.715673 6.009975 10.127871 5.046173 5.828390 23 C 7.478606 3.588643 1.339950 4.991949 4.853536 24 C 3.981794 7.641227 11.095683 5.128122 6.698828 25 C 7.004730 4.998379 6.177325 4.080606 2.086456 26 C 4.700061 8.730942 12.400524 6.496114 7.836626 27 C 4.972742 8.057477 11.023035 4.852423 6.795771 28 C 6.075340 10.005963 13.501670 7.425840 8.882051 29 C 6.290444 9.422258 12.243220 6.034206 7.975700 30 C 6.757231 10.315334 13.429452 7.226512 8.942996 31 C 8.191459 11.714666 14.694700 8.465827 10.205460 32 H 2.790793 2.390615 6.066928 3.303884 4.042890 33 H 3.263119 3.868482 7.410811 2.535748 2.078871 34 H 3.212554 2.281969 6.429372 3.349690 2.061067 35 H 4.399589 4.973055 6.906691 2.505743 5.189935 36 H 4.821504 3.960192 5.431269 3.115764 5.133557 37 H 3.896449 4.680934 7.063559 3.834717 5.915776 38 H 5.155128 4.538397 6.324952 0.973334 2.546607 39 H 6.416570 4.489237 4.495006 2.347143 3.910414 40 H 6.951862 2.580428 2.607900 5.832225 4.986487 41 H 8.324269 5.190476 2.589806 4.773570 5.425315 42 H 5.673531 2.966126 5.832018 4.872027 2.128777 43 H 2.451886 6.816590 11.087895 6.078003 6.625493 44 H 7.960757 5.997901 6.596787 4.684199 3.127174 45 H 4.426088 8.703912 12.638684 6.985636 8.062797 46 H 4.903098 7.433429 10.096009 3.925602 6.128394 47 H 6.776988 10.867845 14.498502 8.465422 9.792871 48 H 7.116475 9.900465 12.362081 6.202926 8.294731 6 7 8 9 10 6 N 0.000000 7 N 5.224945 0.000000 8 N 7.049596 2.254053 0.000000 9 N 7.631527 10.973299 13.065797 0.000000 10 C 3.212788 2.970533 4.412322 10.389847 0.000000 11 C 2.487638 4.469583 5.834954 10.061998 1.555692 12 C 3.590315 2.427266 3.601543 10.475560 1.547690 13 C 4.647623 3.295938 4.152054 11.812619 1.531806 14 C 2.989973 5.402623 6.896525 10.073037 2.546311 15 C 1.295857 4.945115 6.475541 8.886194 2.534061 16 C 5.514543 4.083651 4.243503 12.926977 2.561824 17 C 5.450097 3.622405 4.527907 12.173671 2.550991 18 C 1.380531 6.096066 7.850649 6.880704 4.404215 19 C 6.839858 4.974443 4.703611 14.216449 3.854755 20 C 6.787180 4.591452 4.962888 13.523611 3.842116 21 C 6.101244 2.198838 1.322344 12.533751 3.526290 22 C 2.315443 6.488765 7.943703 7.780897 4.758644 23 C 7.361038 5.161007 5.024559 14.460286 4.321019 24 C 2.460079 6.872698 8.789690 5.405761 5.525807 25 C 6.532264 1.322066 1.355387 12.125467 4.073226 26 C 3.740050 8.065258 9.894766 4.848652 6.813196 27 C 2.839701 6.702888 8.801058 4.850145 5.588495 28 C 4.877760 8.958172 10.876563 3.525475 7.918816 29 C 4.224288 7.749610 9.888702 3.525980 6.889148 30 C 5.070170 8.816244 10.873087 2.613751 7.950788 31 C 6.474558 9.976302 12.059016 1.175323 9.281274 32 H 3.328271 4.934996 5.914838 10.957422 2.141144 33 H 3.033638 2.720011 4.204956 9.504518 2.159164 34 H 3.995177 3.302246 3.914644 11.083261 2.200442 35 H 2.746658 5.335453 7.093182 9.278598 2.808951 36 H 4.029781 5.490730 6.787662 11.033297 2.767749 37 H 3.213673 6.409074 7.849510 10.096274 3.494157 38 H 3.795661 2.055488 4.153765 9.751602 1.936732 39 H 5.211795 3.579478 4.909795 11.458120 2.723659 40 H 7.582981 5.777766 5.185017 15.067626 4.715459 41 H 7.523492 5.206491 5.607959 13.921864 4.717706 42 H 6.400671 3.226223 2.154571 13.090913 3.915995 43 H 3.358218 7.318403 8.670241 7.744251 5.768956 44 H 7.265693 2.101876 2.150594 12.373284 4.911640 45 H 4.093519 8.452575 10.123472 5.652252 7.097746 46 H 2.465379 5.943770 8.103299 5.669243 4.805982 47 H 5.843134 9.912407 11.768277 3.501628 8.899699 48 H 4.859274 7.902496 10.104703 3.501967 7.224356 11 12 13 14 15 11 C 0.000000 12 C 2.543508 0.000000 13 C 2.521048 2.530095 0.000000 14 C 1.530743 3.901767 3.060971 0.000000 15 C 1.507403 2.888247 3.861002 2.489326 0.000000 16 C 3.167918 3.064829 1.393500 3.844262 4.493535 17 C 3.547514 3.661070 1.395460 3.582535 4.887918 18 C 3.670705 4.422486 5.879611 4.268494 2.216350 19 C 4.441598 4.372733 2.449507 4.857621 5.828713 20 C 4.722010 4.816531 2.436656 4.642965 6.143930 21 C 4.798358 2.528273 3.431149 6.003417 5.392961 22 C 3.914226 4.502299 6.160490 4.777515 2.434871 23 C 5.056747 5.074728 2.789213 5.164144 6.512176 24 C 4.939034 5.570248 7.018612 5.309002 3.584906 25 C 5.598774 3.473321 4.012243 6.515982 6.179150 26 C 6.159586 6.712441 8.315321 6.569510 4.720885 27 C 5.221513 5.825728 7.023668 5.354810 4.125393 28 C 7.353853 7.852446 9.420275 7.641820 5.971533 29 C 6.584878 7.106965 8.297587 6.621699 5.511220 30 C 7.535530 8.023662 9.411854 7.663571 6.300665 31 C 8.919668 9.362159 10.720699 8.975391 7.721191 32 H 1.095119 2.808146 2.642419 2.159870 2.117408 33 H 2.858957 1.092782 3.454910 4.187554 2.640843 34 H 2.721697 1.089931 2.897321 4.203970 3.031378 35 H 2.159675 4.169692 3.512487 1.090451 2.734918 36 H 2.170116 4.239458 2.691772 1.092361 3.443190 37 H 2.162455 4.697587 4.010481 1.092029 2.723153 38 H 3.226694 2.447689 2.689326 3.764396 3.747476 39 H 3.732649 3.916678 2.133011 3.573764 4.906641 40 H 5.160217 5.044510 3.426020 5.650301 6.479427 41 H 5.602876 5.736099 3.423531 5.338682 6.998258 42 H 4.941875 2.861247 3.750386 6.230114 5.527521 43 H 4.949122 5.359707 7.156959 5.826547 3.494470 44 H 6.458507 4.456385 4.800078 7.243351 7.036999 45 H 6.336060 6.880219 8.581801 6.867498 4.840844 46 H 4.574620 5.219704 6.172578 4.607638 3.723544 47 H 8.292081 8.759182 10.408071 8.612810 6.867351 48 H 7.055659 7.546485 8.549285 6.959216 6.148572 16 17 18 19 20 16 C 0.000000 17 C 2.373095 0.000000 18 C 6.633373 6.766938 0.000000 19 C 1.383835 2.789404 7.990701 0.000000 20 C 2.755851 1.392027 8.106220 2.427808 0.000000 21 C 3.401288 4.186168 6.867432 4.128810 4.806035 22 C 6.650265 7.245622 1.368308 8.005847 8.519801 23 C 2.362508 2.386246 8.616627 1.386723 1.385421 24 C 7.909763 7.744884 1.475113 9.256999 9.115959 25 C 4.535118 4.157329 7.381513 5.132605 4.790321 26 C 9.124128 9.105112 2.508346 10.485814 10.472334 27 C 8.098032 7.514879 2.483871 9.393848 8.886847 28 C 10.319802 10.098916 3.779145 11.672820 11.477462 29 C 9.421311 8.686005 3.763384 10.698776 10.045302 30 C 10.452518 9.911494 4.266976 11.769176 11.284081 31 C 11.806824 11.137347 5.705388 13.107990 12.498529 32 H 2.766011 3.844470 4.315316 3.985230 4.809096 33 H 4.122941 4.470844 3.656419 5.449144 5.722524 34 H 2.941818 4.210129 4.677479 4.229924 5.210014 35 H 4.555420 3.776680 4.066777 5.572420 4.936888 36 H 3.386240 2.955730 5.333837 4.161411 3.801788 37 H 4.577021 4.587814 4.290474 5.534391 5.539027 38 H 3.965223 2.857054 4.913056 5.016116 4.171139 39 H 3.354540 1.083655 6.545864 3.873017 2.148838 40 H 2.153663 3.872015 8.655557 1.082655 3.413029 41 H 3.838873 2.167470 8.869300 3.400128 1.083191 42 H 3.332639 4.692548 7.092832 3.994700 5.203516 43 H 7.565590 8.280489 2.213360 8.912651 9.543086 44 H 5.409939 4.677678 8.122207 5.880039 5.194287 45 H 9.247504 9.497002 2.735792 10.612764 10.839279 46 H 7.329174 6.549773 2.671926 8.579835 7.910468 47 H 11.255905 11.132345 4.655786 12.617985 12.509705 48 H 9.760883 8.770047 4.633500 10.982470 10.094232 21 22 23 24 25 21 C 0.000000 22 C 6.833333 0.000000 23 C 4.757211 8.824663 0.000000 24 C 7.932320 2.537282 9.767634 0.000000 25 C 2.090774 7.697118 5.221421 8.159921 0.000000 26 C 9.011302 3.023569 11.071196 1.401143 9.319378 27 C 8.103350 3.767191 9.712711 1.400677 7.984116 28 C 10.088263 4.405645 12.173429 2.421837 10.193902 29 C 9.283788 4.948747 10.947248 2.421706 8.984937 30 C 10.210724 5.204472 12.116915 2.792010 10.041270 31 C 11.473659 6.618760 13.394111 4.230438 11.160670 32 H 4.771132 4.231460 4.837204 5.696916 5.926058 33 H 3.246603 3.812874 6.102394 4.689351 3.887806 34 H 2.643424 4.440052 5.188566 5.969059 4.134348 35 H 6.320434 4.866966 5.699011 4.856601 6.509986 36 H 5.985208 5.799265 4.305120 6.371459 6.461150 37 H 6.875978 4.680840 5.931389 5.329030 7.536076 38 H 3.771012 5.616403 5.062112 5.617564 3.252442 39 H 4.681397 7.215016 3.372757 7.352529 4.242260 40 H 4.580526 8.522627 2.162813 9.985788 5.830524 41 H 5.643162 9.387539 2.141175 9.780552 5.305410 42 H 1.081180 6.857952 4.880380 8.272011 3.151690 43 H 7.552293 1.079864 9.795045 2.942275 8.481984 44 H 3.134987 8.546451 5.755993 8.771914 1.080450 45 H 9.152107 2.727532 11.316649 2.161726 9.681774 46 H 7.462476 4.030473 8.801448 2.146142 7.228691 47 H 10.960280 5.069873 13.168304 3.406348 11.127522 48 H 9.616738 5.891117 11.099008 3.406480 9.094000 26 27 28 29 30 26 C 0.000000 27 C 2.416189 0.000000 28 C 1.385808 2.791092 0.000000 29 C 2.790251 1.386878 2.427749 0.000000 30 C 2.407525 2.408020 1.399991 1.398938 0.000000 31 C 3.722101 3.723227 2.455830 2.455826 1.438428 32 H 6.806905 6.149383 8.076290 7.528431 8.390677 33 H 5.785471 4.973165 6.885663 6.216822 7.070338 34 H 6.997137 6.439700 8.230101 7.760731 8.565764 35 H 6.180220 4.648980 7.118742 5.832363 6.968901 36 H 7.650768 6.338564 8.706175 7.573441 8.671628 37 H 6.464978 5.524292 7.556261 6.764978 7.686112 38 H 6.953267 5.264850 7.815801 6.353997 7.554343 39 H 8.742644 6.943458 9.628450 8.022598 9.308019 40 H 11.156477 10.229340 12.391910 11.561152 12.576523 41 H 11.161541 9.420870 12.092884 10.500232 11.791776 42 H 9.281864 8.603761 10.438573 9.839112 10.690910 43 H 2.916783 4.305375 4.248275 5.303877 5.278982 44 H 9.937581 8.452595 10.711109 9.344400 10.438947 45 H 1.084569 3.403674 2.134141 3.874697 3.386231 46 H 3.393888 1.083583 3.874590 2.149177 3.394928 47 H 2.149510 3.875174 1.084117 3.408311 2.156271 48 H 3.874435 2.150728 3.408204 1.084214 2.154816 31 32 33 34 35 31 C 0.000000 32 H 9.800138 0.000000 33 H 8.396571 3.330621 0.000000 34 H 9.945060 2.563833 1.782813 0.000000 35 H 8.217430 3.061724 4.264315 4.697705 0.000000 36 H 9.955698 2.504329 4.745732 4.523260 1.777707 37 H 8.998406 2.488864 4.908144 4.832383 1.774785 38 H 8.735163 4.038604 2.563207 3.505221 3.447787 39 H 10.465129 4.297821 4.512731 4.669993 3.444155 40 H 13.941860 4.520788 6.127640 4.696436 6.459118 41 H 12.942035 5.783075 6.577329 6.217602 5.487997 42 H 12.000639 4.679168 3.638084 2.535558 6.706006 43 H 6.621662 5.167896 4.627599 5.201660 5.929615 44 H 11.470129 6.866365 4.777142 5.186099 7.124376 45 H 4.587817 6.829005 5.986978 6.998814 6.639328 46 H 4.602097 5.586729 4.473753 5.942033 3.802645 47 H 2.673673 8.952938 7.778721 9.069079 8.135461 48 H 2.673173 8.063740 6.705408 8.302733 6.057804 36 37 38 39 40 36 H 0.000000 37 H 1.774221 0.000000 38 H 3.960935 4.799522 0.000000 39 H 3.088177 4.628319 2.395456 0.000000 40 H 4.982304 6.204508 5.991448 4.955607 0.000000 41 H 4.457538 6.227794 4.731077 2.502834 4.297045 42 H 6.206036 6.992114 4.581759 5.345312 4.209213 43 H 6.844022 5.658541 6.594065 8.269769 9.363283 44 H 7.147853 8.297317 3.770120 4.604520 6.606509 45 H 7.954783 6.670102 7.471900 9.246715 11.195594 46 H 5.517006 4.927871 4.347825 5.921789 9.466847 47 H 9.688811 8.464930 8.848748 10.687996 13.300020 48 H 7.825284 7.184474 6.449168 8.001411 11.901391 41 42 43 44 45 41 H 0.000000 42 H 6.126761 0.000000 43 H 10.429698 7.508638 0.000000 44 H 5.510069 4.167957 9.334441 0.000000 45 H 11.600227 9.301093 2.266169 10.379104 0.000000 46 H 8.398672 8.029276 4.774416 7.666212 4.294663 47 H 13.146188 11.264146 4.704520 11.654832 2.461928 48 H 10.444419 10.262100 6.324071 9.339495 4.958848 46 47 48 46 H 0.000000 47 H 4.958690 0.000000 48 H 2.485769 4.300616 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2892376 0.0617195 0.0598268 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3107.3225822702 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : TetraHydroFuran, Eps= 7.425700 Eps(inf)= 1.974025 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-44069.chk" B after Tr= 0.000427 0.000147 -0.000218 Rot= 1.000000 -0.000006 -0.000012 -0.000010 Ang= -0.00 deg. ExpMin= 1.17D-01 ExpMax= 2.19D+04 ExpMxC= 3.30D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 1009 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 1009 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= 41425968. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 28. Iteration 1 A*A^-1 deviation from orthogonality is 2.34D-15 for 2342 2257. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 722. Iteration 1 A^-1*A deviation from orthogonality is 2.66D-15 for 3139 598. Error on total polarization charges = 0.00946 SCF Done: E(RM062X) = -1794.87932445 A.U. after 10 cycles NFock= 10 Conv=0.84D-08 -V/T= 2.0070 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000038339 0.000002747 0.000002810 2 9 0.000002375 -0.000004388 -0.000000391 3 9 0.000002704 0.000001942 0.000001190 4 8 0.000005085 -0.000001893 0.000005441 5 7 0.000026810 0.000021345 0.000031807 6 7 0.000002744 0.000009006 -0.000011772 7 7 -0.000004540 -0.000004449 -0.000002361 8 7 -0.000000358 -0.000005463 0.000004854 9 7 -0.035993162 -0.010301207 0.016852717 10 6 0.000003770 0.000003338 -0.000006367 11 6 0.000000200 0.000000677 -0.000004002 12 6 -0.000005396 -0.000011139 -0.000010954 13 6 -0.000005604 0.000014946 0.000011468 14 6 0.000012111 -0.000000808 -0.000002866 15 6 0.000017947 -0.000008048 -0.000012478 16 6 -0.000002708 0.000006141 0.000000801 17 6 0.000002217 -0.000010997 -0.000003058 18 6 0.000015822 -0.000007361 -0.000044354 19 6 0.000001061 -0.000001564 0.000000208 20 6 0.000000321 0.000003851 0.000000574 21 6 -0.000015961 -0.000014241 -0.000009342 22 6 -0.000013852 0.000006406 0.000028704 23 6 -0.000002429 -0.000000872 -0.000000340 24 6 -0.000100720 -0.000023563 0.000045653 25 6 -0.000000266 -0.000001462 0.000003375 26 6 0.000168624 0.000017785 -0.000007773 27 6 0.000101833 0.000057297 -0.000114753 28 6 -0.000012665 -0.000135025 0.000419010 29 6 -0.000373892 0.000029670 -0.000245992 30 6 0.000900027 0.000256359 -0.000415575 31 6 0.035219491 0.010085896 -0.016492163 32 1 -0.000012722 -0.000000308 -0.000012776 33 1 -0.000000271 0.000003297 -0.000000315 34 1 0.000004046 -0.000004448 0.000002034 35 1 -0.000004337 0.000004376 -0.000004665 36 1 0.000000079 -0.000001209 0.000002145 37 1 0.000003882 0.000001948 -0.000004999 38 1 -0.000007841 0.000000964 -0.000003537 39 1 -0.000000832 0.000002825 0.000000462 40 1 0.000000129 -0.000000204 0.000000107 41 1 -0.000000140 0.000002079 0.000000624 42 1 0.000005439 0.000003255 0.000008453 43 1 0.000002359 -0.000006373 0.000002922 44 1 -0.000000289 0.000001026 0.000005830 45 1 0.000019525 0.000003098 -0.000012852 46 1 0.000013098 0.000005978 -0.000010908 47 1 -0.000009327 -0.000002345 -0.000007327 48 1 -0.000002727 0.000001115 0.000010730 ------------------------------------------------------------------- Cartesian Forces: Max 0.035993162 RMS 0.004788071 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.041057099 RMS 0.002547088 Search for a local minimum. Step number 145 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 63 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 -1 0 0 ITU= 0 -1 0 0 -1 0 -1 -1 0 0 -1 0 -1 0 0 -1 -1 0 -1 0 Use linear search instead of GDIIS. Skip linear search -- no minimum in search direction. Steepest descent instead of Quadratic search. Steepest descent step scaled to max of 0.05000. Iteration 1 RMS(Cart)= 0.00313921 RMS(Int)= 0.00000015 Iteration 2 RMS(Cart)= 0.00000032 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29787 0.00002 0.00000 0.00002 0.00002 3.29790 R2 3.24215 -0.00004 0.00000 -0.00005 -0.00005 3.24211 R3 2.55464 0.00000 0.00000 0.00000 0.00000 2.55464 R4 2.53214 -0.00000 0.00000 -0.00000 -0.00000 2.53213 R5 2.65868 -0.00000 0.00000 -0.00000 -0.00000 2.65868 R6 1.83933 0.00000 0.00000 0.00000 0.00000 1.83934 R7 2.54913 0.00000 0.00000 0.00000 0.00000 2.54913 R8 2.74124 -0.00000 0.00000 -0.00001 -0.00001 2.74124 R9 2.53555 0.00000 0.00000 0.00000 0.00000 2.53555 R10 2.44881 -0.00002 0.00000 -0.00003 -0.00003 2.44879 R11 2.60883 -0.00002 0.00000 -0.00002 -0.00002 2.60880 R12 2.49834 -0.00000 0.00000 -0.00000 -0.00000 2.49834 R13 2.49887 -0.00000 0.00000 -0.00000 -0.00000 2.49886 R14 2.56131 0.00000 0.00000 0.00000 0.00000 2.56131 R15 2.22104 -0.04106 0.00000 -0.05000 -0.05000 2.17104 R16 2.93983 -0.00000 0.00000 -0.00000 -0.00000 2.93983 R17 2.92471 0.00000 0.00000 0.00000 0.00000 2.92471 R18 2.89469 -0.00000 0.00000 -0.00000 -0.00000 2.89469 R19 2.89269 0.00000 0.00000 0.00000 0.00000 2.89269 R20 2.84858 -0.00000 0.00000 -0.00001 -0.00001 2.84857 R21 2.06947 -0.00000 0.00000 -0.00000 -0.00000 2.06947 R22 2.06506 0.00000 0.00000 0.00000 0.00000 2.06506 R23 2.05967 0.00000 0.00000 0.00000 0.00000 2.05967 R24 2.63333 -0.00000 0.00000 -0.00000 -0.00000 2.63333 R25 2.63704 0.00000 0.00000 0.00000 0.00000 2.63704 R26 2.06065 0.00000 0.00000 0.00000 0.00000 2.06065 R27 2.06426 -0.00000 0.00000 -0.00000 -0.00000 2.06426 R28 2.06364 -0.00000 0.00000 -0.00000 -0.00000 2.06364 R29 2.61507 -0.00000 0.00000 -0.00000 -0.00000 2.61507 R30 2.63055 -0.00000 0.00000 -0.00000 -0.00000 2.63055 R31 2.04781 -0.00000 0.00000 -0.00000 -0.00000 2.04781 R32 2.58573 0.00001 0.00000 0.00002 0.00002 2.58574 R33 2.78756 -0.00008 0.00000 -0.00010 -0.00010 2.78746 R34 2.62053 0.00000 0.00000 0.00000 0.00000 2.62053 R35 2.04592 -0.00000 0.00000 -0.00000 -0.00000 2.04592 R36 2.61807 0.00000 0.00000 0.00000 0.00000 2.61807 R37 2.04693 -0.00000 0.00000 -0.00000 -0.00000 2.04693 R38 2.04313 0.00000 0.00000 0.00000 0.00000 2.04313 R39 2.04065 0.00000 0.00000 0.00001 0.00001 2.04065 R40 2.64778 0.00013 0.00000 0.00015 0.00015 2.64793 R41 2.64690 0.00012 0.00000 0.00015 0.00015 2.64704 R42 2.04175 -0.00000 0.00000 -0.00000 -0.00000 2.04175 R43 2.61880 -0.00016 0.00000 -0.00019 -0.00019 2.61861 R44 2.04954 -0.00001 0.00000 -0.00002 -0.00002 2.04952 R45 2.62082 -0.00015 0.00000 -0.00019 -0.00019 2.62063 R46 2.04768 -0.00001 0.00000 -0.00001 -0.00001 2.04767 R47 2.64560 0.00030 0.00000 0.00037 0.00037 2.64597 R48 2.04868 -0.00001 0.00000 -0.00001 -0.00001 2.04867 R49 2.64361 0.00031 0.00000 0.00038 0.00038 2.64399 R50 2.04887 -0.00001 0.00000 -0.00001 -0.00001 2.04885 R51 2.71824 -0.00088 0.00000 -0.00107 -0.00107 2.71716 A1 1.56069 0.00000 0.00000 0.00001 0.00001 1.56070 A2 1.87645 -0.00000 0.00000 -0.00000 -0.00000 1.87645 A3 2.09763 -0.00000 0.00000 -0.00000 -0.00000 2.09763 A4 1.91307 0.00000 0.00000 0.00000 0.00000 1.91307 A5 2.26405 0.00000 0.00000 0.00000 0.00000 2.26405 A6 1.95079 -0.00002 0.00000 -0.00003 -0.00003 1.95076 A7 1.79293 -0.00000 0.00000 -0.00000 -0.00000 1.79293 A8 1.79177 0.00000 0.00000 0.00000 0.00000 1.79177 A9 1.87138 -0.00000 0.00000 -0.00000 -0.00000 1.87137 A10 1.90147 -0.00000 0.00000 -0.00000 -0.00000 1.90147 A11 1.92968 0.00000 0.00000 0.00000 0.00000 1.92969 A12 1.92139 0.00000 0.00000 0.00000 0.00000 1.92140 A13 1.91072 -0.00000 0.00000 -0.00000 -0.00000 1.91072 A14 1.92838 0.00000 0.00000 0.00000 0.00000 1.92838 A15 1.94036 0.00000 0.00000 0.00000 0.00000 1.94036 A16 1.94836 -0.00000 0.00000 -0.00000 -0.00000 1.94835 A17 1.85795 0.00000 0.00000 0.00000 0.00000 1.85795 A18 1.92054 -0.00000 0.00000 -0.00000 -0.00000 1.92053 A19 1.91222 -0.00000 0.00000 -0.00000 -0.00000 1.91222 A20 1.88229 0.00000 0.00000 0.00000 0.00000 1.88229 A21 1.92776 -0.00000 0.00000 -0.00000 -0.00000 1.92776 A22 1.89944 -0.00000 0.00000 -0.00000 -0.00000 1.89944 A23 1.87786 0.00000 0.00000 0.00000 0.00000 1.87787 A24 1.89342 0.00000 0.00000 0.00000 0.00000 1.89342 A25 1.95311 0.00000 0.00000 0.00000 0.00000 1.95312 A26 1.91164 -0.00000 0.00000 -0.00000 -0.00000 1.91164 A27 2.13272 -0.00000 0.00000 -0.00000 -0.00000 2.13272 A28 2.11511 0.00000 0.00000 0.00000 0.00000 2.11512 A29 2.03535 0.00000 0.00000 0.00000 0.00000 2.03535 A30 1.91672 0.00000 0.00000 0.00000 0.00000 1.91672 A31 1.92916 -0.00000 0.00000 -0.00000 -0.00000 1.92916 A32 1.91893 0.00000 0.00000 0.00000 0.00000 1.91893 A33 1.90343 0.00000 0.00000 0.00000 0.00000 1.90343 A34 1.89925 0.00000 0.00000 0.00000 0.00000 1.89925 A35 1.89592 0.00000 0.00000 0.00000 0.00000 1.89592 A36 1.98864 0.00001 0.00000 0.00001 0.00001 1.98865 A37 2.11413 0.00000 0.00000 0.00000 0.00000 2.11413 A38 2.18042 -0.00001 0.00000 -0.00001 -0.00001 2.18041 A39 2.07461 -0.00000 0.00000 -0.00000 -0.00000 2.07461 A40 2.04853 0.00000 0.00000 0.00000 0.00000 2.04853 A41 2.16001 -0.00000 0.00000 -0.00000 -0.00000 2.16001 A42 2.12733 -0.00000 0.00000 -0.00000 -0.00000 2.12733 A43 2.06258 0.00000 0.00000 0.00000 0.00000 2.06258 A44 2.09324 0.00000 0.00000 0.00000 0.00000 2.09324 A45 2.00319 0.00003 0.00000 0.00004 0.00004 2.00323 A46 2.07571 -0.00002 0.00000 -0.00003 -0.00003 2.07568 A47 2.20427 -0.00001 0.00000 -0.00001 -0.00001 2.20426 A48 2.04234 -0.00000 0.00000 -0.00000 -0.00000 2.04234 A49 2.11490 0.00000 0.00000 0.00000 0.00000 2.11491 A50 2.12594 0.00000 0.00000 0.00000 0.00000 2.12594 A51 2.06721 -0.00000 0.00000 -0.00000 -0.00000 2.06721 A52 2.12494 -0.00000 0.00000 -0.00000 -0.00000 2.12494 A53 2.09104 0.00000 0.00000 0.00000 0.00000 2.09104 A54 1.92545 -0.00000 0.00000 -0.00000 -0.00000 1.92545 A55 2.13947 0.00000 0.00000 0.00000 0.00000 2.13948 A56 2.21824 0.00000 0.00000 0.00000 0.00000 2.21824 A57 1.92145 -0.00002 0.00000 -0.00002 -0.00002 1.92142 A58 2.10986 0.00001 0.00000 0.00001 0.00001 2.10987 A59 2.25184 0.00001 0.00000 0.00002 0.00002 2.25186 A60 2.06681 -0.00000 0.00000 -0.00000 -0.00000 2.06681 A61 2.08225 -0.00000 0.00000 -0.00000 -0.00000 2.08225 A62 2.13413 0.00000 0.00000 0.00000 0.00000 2.13413 A63 2.11853 -0.00004 0.00000 -0.00004 -0.00004 2.11849 A64 2.08481 -0.00006 0.00000 -0.00007 -0.00007 2.08474 A65 2.07984 0.00009 0.00000 0.00011 0.00011 2.07995 A66 2.00136 0.00000 0.00000 0.00000 0.00000 2.00136 A67 2.12467 -0.00000 0.00000 -0.00000 -0.00000 2.12467 A68 2.15715 0.00000 0.00000 0.00000 0.00000 2.15715 A69 2.10630 0.00001 0.00000 0.00001 0.00001 2.10632 A70 2.09970 0.00001 0.00000 0.00002 0.00002 2.09971 A71 2.07712 -0.00002 0.00000 -0.00003 -0.00003 2.07709 A72 2.10536 0.00001 0.00000 0.00001 0.00001 2.10537 A73 2.07628 0.00001 0.00000 0.00001 0.00001 2.07629 A74 2.10155 -0.00002 0.00000 -0.00003 -0.00003 2.10152 A75 2.08715 -0.00009 0.00000 -0.00011 -0.00011 2.08704 A76 2.10296 0.00004 0.00000 0.00005 0.00005 2.10302 A77 2.09305 0.00005 0.00000 0.00006 0.00006 2.09311 A78 2.08784 -0.00009 0.00000 -0.00011 -0.00011 2.08773 A79 2.10325 0.00005 0.00000 0.00005 0.00005 2.10331 A80 2.09209 0.00005 0.00000 0.00006 0.00006 2.09215 A81 2.09985 0.00007 0.00000 0.00009 0.00009 2.09993 A82 2.09103 -0.00004 0.00000 -0.00005 -0.00005 2.09099 A83 2.09230 -0.00003 0.00000 -0.00004 -0.00004 2.09226 A84 3.14138 -0.00000 0.00000 -0.00000 -0.00000 3.14138 A85 3.14156 -0.00000 0.00000 -0.00000 -0.00000 3.14156 D1 0.00636 -0.00000 0.00000 -0.00000 -0.00000 0.00636 D2 -3.13715 0.00000 0.00000 0.00000 0.00000 -3.13715 D3 -0.00627 0.00000 0.00000 0.00000 0.00000 -0.00627 D4 3.12705 -0.00000 0.00000 -0.00000 -0.00000 3.12705 D5 -2.89421 -0.00001 0.00000 -0.00001 -0.00001 -2.89422 D6 -0.81524 -0.00000 0.00000 -0.00001 -0.00001 -0.81525 D7 1.30712 -0.00000 0.00000 -0.00000 -0.00000 1.30711 D8 3.02969 -0.00001 0.00000 -0.00001 -0.00001 3.02968 D9 0.01420 0.00000 0.00000 0.00000 0.00000 0.01420 D10 -1.02152 0.00001 0.00000 0.00001 0.00001 -1.02151 D11 1.05530 0.00001 0.00000 0.00001 0.00001 1.05530 D12 3.12521 0.00001 0.00000 0.00001 0.00001 3.12522 D13 1.96543 -0.00000 0.00000 -0.00000 -0.00000 1.96542 D14 -2.24094 -0.00000 0.00000 -0.00000 -0.00000 -2.24094 D15 -0.17102 -0.00000 0.00000 -0.00001 -0.00001 -0.17103 D16 -0.02004 -0.00000 0.00000 -0.00000 -0.00000 -0.02004 D17 3.12796 0.00000 0.00000 0.00000 0.00000 3.12796 D18 -3.01982 0.00001 0.00000 0.00001 0.00001 -3.01981 D19 0.12818 0.00001 0.00000 0.00001 0.00001 0.12819 D20 -0.00450 0.00000 0.00000 0.00000 0.00000 -0.00450 D21 3.13910 -0.00000 0.00000 -0.00000 -0.00000 3.13910 D22 -0.00055 -0.00000 0.00000 -0.00000 -0.00000 -0.00055 D23 -3.13534 0.00000 0.00000 0.00001 0.00001 -3.13534 D24 -0.00418 -0.00000 0.00000 -0.00000 -0.00000 -0.00418 D25 3.13211 -0.00000 0.00000 -0.00000 -0.00000 3.13211 D26 0.01613 0.00000 0.00000 0.00000 0.00000 0.01613 D27 -3.13223 -0.00000 0.00000 -0.00000 -0.00000 -3.13223 D28 -0.00732 -0.00000 0.00000 -0.00000 -0.00000 -0.00732 D29 3.13969 -0.00000 0.00000 -0.00000 -0.00000 3.13969 D30 -0.92557 0.00001 0.00000 0.00001 0.00001 -0.92556 D31 1.22631 0.00001 0.00000 0.00001 0.00001 1.22632 D32 -3.00708 0.00001 0.00000 0.00001 0.00001 -3.00707 D33 -2.99167 0.00001 0.00000 0.00001 0.00001 -2.99165 D34 -0.83979 0.00001 0.00000 0.00001 0.00001 -0.83978 D35 1.21001 0.00001 0.00000 0.00001 0.00001 1.21003 D36 1.16843 0.00001 0.00000 0.00001 0.00001 1.16844 D37 -2.96288 0.00001 0.00000 0.00001 0.00001 -2.96287 D38 -0.91307 0.00001 0.00000 0.00001 0.00001 -0.91306 D39 1.29071 0.00000 0.00000 0.00000 0.00000 1.29072 D40 -0.78976 0.00000 0.00000 0.00001 0.00001 -0.78976 D41 -2.90077 0.00000 0.00000 0.00000 0.00000 -2.90077 D42 -2.94498 0.00000 0.00000 0.00000 0.00000 -2.94498 D43 1.25773 0.00000 0.00000 0.00000 0.00000 1.25774 D44 -0.85328 0.00000 0.00000 0.00000 0.00000 -0.85327 D45 -0.83244 0.00000 0.00000 0.00000 0.00000 -0.83244 D46 -2.91291 0.00000 0.00000 0.00000 0.00000 -2.91291 D47 1.25926 0.00000 0.00000 0.00000 0.00000 1.25927 D48 -3.04186 0.00000 0.00000 0.00001 0.00001 -3.04185 D49 0.10111 0.00001 0.00000 0.00001 0.00001 0.10112 D50 1.18341 0.00001 0.00000 0.00001 0.00001 1.18342 D51 -1.95681 0.00001 0.00000 0.00001 0.00001 -1.95680 D52 -0.93546 0.00000 0.00000 0.00001 0.00001 -0.93546 D53 2.20750 0.00001 0.00000 0.00001 0.00001 2.20751 D54 1.10753 -0.00000 0.00000 -0.00001 -0.00001 1.10752 D55 -0.99338 -0.00000 0.00000 -0.00000 -0.00000 -0.99338 D56 -3.08637 -0.00000 0.00000 -0.00000 -0.00000 -3.08637 D57 -1.06020 -0.00000 0.00000 -0.00000 -0.00000 -1.06020 D58 3.12208 -0.00000 0.00000 -0.00000 -0.00000 3.12208 D59 1.02909 -0.00000 0.00000 -0.00000 -0.00000 1.02909 D60 -3.12689 -0.00000 0.00000 -0.00000 -0.00000 -3.12689 D61 1.05539 -0.00000 0.00000 -0.00000 -0.00000 1.05539 D62 -1.03760 -0.00000 0.00000 -0.00000 -0.00000 -1.03760 D63 1.85883 0.00000 0.00000 0.00001 0.00001 1.85884 D64 -1.28490 0.00001 0.00000 0.00001 0.00001 -1.28489 D65 -2.26126 0.00000 0.00000 0.00001 0.00001 -2.26125 D66 0.87819 0.00001 0.00000 0.00001 0.00001 0.87820 D67 -0.17624 0.00000 0.00000 0.00001 0.00001 -0.17623 D68 2.96321 0.00001 0.00000 0.00001 0.00001 2.96322 D69 0.00788 0.00000 0.00000 0.00000 0.00000 0.00788 D70 3.14073 0.00000 0.00000 0.00000 0.00000 3.14073 D71 -3.13503 -0.00000 0.00000 -0.00000 -0.00000 -3.13503 D72 -0.00218 -0.00000 0.00000 -0.00000 -0.00000 -0.00218 D73 3.14019 -0.00000 0.00000 -0.00000 -0.00000 3.14018 D74 0.00765 -0.00000 0.00000 -0.00000 -0.00000 0.00764 D75 -0.00011 0.00000 0.00000 0.00000 0.00000 -0.00010 D76 -3.13264 0.00000 0.00000 0.00000 0.00000 -3.13264 D77 3.13584 0.00000 0.00000 0.00000 0.00000 3.13584 D78 -0.00392 0.00000 0.00000 0.00000 0.00000 -0.00392 D79 0.00287 0.00000 0.00000 0.00000 0.00000 0.00287 D80 -3.13689 0.00000 0.00000 0.00000 0.00000 -3.13689 D81 0.00152 -0.00000 0.00000 -0.00000 -0.00000 0.00152 D82 -3.13979 0.00000 0.00000 0.00000 0.00000 -3.13979 D83 3.13391 -0.00000 0.00000 -0.00000 -0.00000 3.13391 D84 -0.00741 0.00000 0.00000 0.00000 0.00000 -0.00741 D85 0.00529 -0.00000 0.00000 -0.00000 -0.00000 0.00529 D86 -3.12717 0.00000 0.00000 0.00000 0.00000 -3.12717 D87 3.13950 -0.00001 0.00000 -0.00001 -0.00001 3.13949 D88 0.00704 -0.00001 0.00000 -0.00001 -0.00001 0.00704 D89 -2.96500 0.00001 0.00000 0.00001 0.00001 -2.96499 D90 0.17659 0.00001 0.00000 0.00001 0.00001 0.17659 D91 0.18425 0.00001 0.00000 0.00001 0.00001 0.18427 D92 -2.95735 0.00001 0.00000 0.00002 0.00002 -2.95733 D93 3.14091 -0.00000 0.00000 -0.00000 -0.00000 3.14091 D94 -0.00131 0.00000 0.00000 0.00000 0.00000 -0.00131 D95 -0.00253 -0.00000 0.00000 -0.00000 -0.00000 -0.00253 D96 3.13844 0.00000 0.00000 0.00000 0.00000 3.13844 D97 3.14018 -0.00000 0.00000 -0.00000 -0.00000 3.14018 D98 -0.00079 -0.00000 0.00000 -0.00000 -0.00000 -0.00079 D99 -0.00169 -0.00000 0.00000 -0.00000 -0.00000 -0.00169 D100 3.14053 -0.00000 0.00000 -0.00000 -0.00000 3.14053 D101 -3.13371 0.00000 0.00000 0.00000 0.00000 -3.13371 D102 0.02074 0.00000 0.00000 0.00000 0.00000 0.02074 D103 0.00789 0.00000 0.00000 0.00000 0.00000 0.00789 D104 -3.12085 0.00000 0.00000 0.00000 0.00000 -3.12085 D105 3.13533 -0.00000 0.00000 -0.00000 -0.00000 3.13533 D106 -0.00362 -0.00000 0.00000 -0.00000 -0.00000 -0.00363 D107 -0.00627 -0.00000 0.00000 -0.00000 -0.00000 -0.00627 D108 3.13796 0.00000 0.00000 0.00000 0.00000 3.13796 D109 -0.00425 0.00000 0.00000 0.00000 0.00000 -0.00425 D110 -3.13947 0.00000 0.00000 0.00000 0.00000 -3.13947 D111 3.12465 0.00000 0.00000 0.00000 0.00000 3.12465 D112 -0.01057 0.00000 0.00000 0.00000 0.00000 -0.01057 D113 0.00105 0.00000 0.00000 0.00000 0.00000 0.00105 D114 -3.13899 0.00000 0.00000 0.00000 0.00000 -3.13899 D115 3.13997 -0.00000 0.00000 -0.00000 -0.00000 3.13997 D116 -0.00007 0.00000 0.00000 0.00000 0.00000 -0.00007 D117 -0.00109 -0.00000 0.00000 -0.00000 -0.00000 -0.00109 D118 -3.13961 -0.00000 0.00000 -0.00000 -0.00000 -3.13962 D119 3.13417 -0.00000 0.00000 -0.00000 -0.00000 3.13417 D120 -0.00435 -0.00000 0.00000 -0.00000 -0.00000 -0.00436 D121 0.00268 -0.00000 0.00000 -0.00000 -0.00000 0.00268 D122 3.14120 0.00000 0.00000 0.00000 0.00000 3.14121 D123 -3.14046 -0.00000 0.00000 -0.00000 -0.00000 -3.14046 D124 -0.00193 0.00000 0.00000 0.00000 0.00000 -0.00193 Item Value Threshold Converged? Maximum Force 0.041057 0.000002 NO RMS Force 0.002547 0.000001 NO Maximum Displacement 0.044433 0.000006 NO RMS Displacement 0.003139 0.000004 NO Predicted change in Energy=-1.967909D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.755285 -1.550313 2.613174 2 9 0 -3.555572 -0.924137 1.740609 3 9 0 -6.938464 -0.986396 -1.491410 4 8 0 -0.783574 0.307313 -1.221800 5 7 0 -2.202566 2.003458 0.786841 6 7 0 1.568968 -1.038262 0.239160 7 7 0 -1.992321 2.743685 -0.321086 8 7 0 -3.827790 3.466169 0.769705 9 7 0 8.686656 0.776176 -1.730000 10 6 0 -1.506362 -0.179726 -0.117366 11 6 0 -0.867269 -1.538840 0.288278 12 6 0 -1.386919 0.832509 1.047305 13 6 0 -2.976142 -0.397446 -0.489887 14 6 0 -0.780166 -2.488219 -0.909331 15 6 0 0.498135 -1.350703 0.898632 16 6 0 -3.934579 -0.764116 0.452872 17 6 0 -3.420125 -0.237377 -1.803113 18 6 0 2.668024 -0.932411 1.067835 19 6 0 -5.269953 -0.968137 0.152624 20 6 0 -4.751821 -0.433081 -2.158114 21 6 0 -3.305874 2.436963 1.415404 22 6 0 2.413927 -1.172291 2.390780 23 6 0 -5.651974 -0.795177 -1.169173 24 6 0 3.972747 -0.574222 0.480293 25 6 0 -2.990753 3.609597 -0.286644 26 6 0 5.155990 -0.655559 1.226451 27 6 0 4.033428 -0.143408 -0.851183 28 6 0 6.372815 -0.306576 0.662772 29 6 0 5.245989 0.206518 -1.425990 30 6 0 6.419219 0.126766 -0.667861 31 6 0 7.679539 0.487760 -1.258385 32 1 0 -1.520006 -1.972485 1.053243 33 1 0 -0.342271 1.141988 1.131617 34 1 0 -1.717625 0.404502 1.993558 35 1 0 -0.119137 -2.067246 -1.667555 36 1 0 -1.768975 -2.645906 -1.345956 37 1 0 -0.381364 -3.453731 -0.591099 38 1 0 -1.021777 1.243897 -1.337776 39 1 0 -2.694154 0.039297 -2.558577 40 1 0 -5.980433 -1.248451 0.919947 41 1 0 -5.093732 -0.309820 -3.178509 42 1 0 -3.675364 1.981620 2.323749 43 1 0 3.092725 -1.141019 3.230046 44 1 0 -3.111443 4.368323 -1.046341 45 1 0 5.132780 -1.005110 2.252876 46 1 0 3.116790 -0.085035 -1.426086 47 1 0 7.286665 -0.372546 1.242274 48 1 0 5.290424 0.542024 -2.456022 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.442630 0.000000 3 F 8.738386 4.679079 0.000000 4 O 4.530550 4.239847 6.295160 0.000000 5 N 4.971283 3.363200 6.046354 2.987487 0.000000 6 N 2.561292 5.341187 8.681818 3.078868 4.876113 7 N 5.881976 4.488570 6.304562 2.865006 1.348941 8 N 7.040458 4.504614 5.883390 4.817853 2.186589 9 N 9.337149 12.837770 15.726028 9.495439 11.243480 10 C 3.801237 2.864521 5.660958 1.406912 2.463449 11 C 2.835128 3.116745 6.350740 2.386550 3.818305 12 C 3.566347 2.875680 6.369705 2.405970 1.450600 13 C 4.988149 2.363949 4.129154 2.416554 2.827153 14 C 3.955416 4.143840 6.365448 2.812943 5.007532 15 C 1.745172 4.162142 7.819720 2.981279 4.307746 16 C 5.223010 1.351858 3.585104 3.725763 3.281900 17 C 6.217833 3.612195 3.610665 2.754272 3.634784 18 C 2.535437 6.259860 9.941693 4.323526 5.693938 19 C 6.534274 2.337249 2.342458 4.862448 4.317577 20 C 7.371676 4.107577 2.352034 4.143893 4.594364 21 C 5.816015 3.386016 5.776216 4.225192 1.341755 22 C 1.715649 6.009927 10.127841 5.046184 5.828379 23 C 7.478593 3.588643 1.339948 4.991950 4.853531 24 C 3.981708 7.641101 11.095587 5.128042 6.698723 25 C 7.004742 4.998352 6.177301 4.080592 2.086454 26 C 4.699977 8.730853 12.400485 6.496112 7.836578 27 C 4.972662 8.057285 11.022837 4.852217 6.795570 28 C 6.075162 10.005798 13.501586 7.425792 8.881937 29 C 6.290288 9.421954 12.242885 6.033862 7.975374 30 C 6.757065 10.315114 13.429261 7.226318 8.942779 31 C 8.190726 11.713887 14.693994 8.465116 10.204718 32 H 2.790800 2.390614 6.066903 3.303881 4.042892 33 H 3.263146 3.868468 7.410806 2.535745 2.078869 34 H 3.212555 2.281955 6.429367 3.349689 2.061065 35 H 4.399599 4.973064 6.906699 2.505735 5.189929 36 H 4.821507 3.960215 5.431275 3.115755 5.133557 37 H 3.896452 4.680951 7.063559 3.834711 5.915776 38 H 5.155149 4.538386 6.324951 0.973335 2.546604 39 H 6.416580 4.489237 4.495004 2.347152 3.910423 40 H 6.951838 2.580430 2.607899 5.832223 4.986473 41 H 8.324267 5.190476 2.589806 4.773576 5.425320 42 H 5.673532 2.966113 5.832013 4.872029 2.128778 43 H 2.451872 6.816547 11.087868 6.078017 6.625488 44 H 7.960772 5.997873 6.596757 4.684183 3.127172 45 H 4.426005 8.703818 12.638630 6.985634 8.062756 46 H 4.902995 7.433200 10.095784 3.925367 6.128163 47 H 6.776830 10.867690 14.498418 8.465378 9.792768 48 H 7.116326 9.900151 12.361726 6.202568 8.294386 6 7 8 9 10 6 N 0.000000 7 N 5.224918 0.000000 8 N 7.049565 2.254053 0.000000 9 N 7.604687 10.949734 13.042083 0.000000 10 C 3.212763 2.970521 4.412310 10.363973 0.000000 11 C 2.487617 4.469573 5.834944 10.035448 1.555692 12 C 3.590285 2.427261 3.601538 10.449570 1.547691 13 C 4.647599 3.295922 4.152036 11.787117 1.531805 14 C 2.989956 5.402608 6.896515 10.047412 2.546313 15 C 1.295842 4.945109 6.475531 8.859187 2.534057 16 C 5.514513 4.083631 4.243478 12.900891 2.561819 17 C 5.450077 3.622397 4.527896 12.149353 2.550991 18 C 1.380519 6.096032 7.850604 6.853545 4.404172 19 C 6.839827 4.974424 4.703584 14.190624 3.854751 20 C 6.787159 4.591443 4.962873 13.499564 3.842114 21 C 6.101214 2.198841 1.322342 12.508899 3.526286 22 C 2.315467 6.488768 7.943691 7.753998 4.758639 23 C 7.361011 5.160993 5.024537 14.435372 4.321015 24 C 2.460007 6.872609 8.789590 5.378653 5.525709 25 C 6.532236 1.322065 1.355387 12.102621 4.073210 26 C 3.740044 8.065239 9.894723 4.822455 6.813163 27 C 2.839573 6.702683 8.800856 4.823949 5.588298 28 C 4.877680 8.958101 10.876460 3.500224 7.918721 29 C 4.224061 7.749269 9.888370 3.500731 6.888826 30 C 5.070001 8.816037 10.872874 2.586725 7.950585 31 C 6.473829 9.975600 12.058303 1.148864 9.280530 32 H 3.328252 4.934990 5.914831 10.930578 2.141144 33 H 3.033612 2.720008 4.204954 9.478618 2.159165 34 H 3.995143 3.302243 3.914641 11.056766 2.200444 35 H 2.746646 5.335434 7.093168 9.253698 2.808952 36 H 4.029761 5.490713 6.787651 11.008104 2.767750 37 H 3.213661 6.409060 7.849501 10.070660 3.494159 38 H 3.795647 2.055475 4.153755 9.727604 1.936731 39 H 5.211782 3.579476 4.909791 11.434700 2.723661 40 H 7.582948 5.777746 5.184987 15.041437 4.715454 41 H 7.523473 5.206487 5.607950 13.898801 4.717705 42 H 6.400641 3.226225 2.154570 13.065432 3.915997 43 H 3.358243 7.318413 8.670236 7.718145 5.768956 44 H 7.265667 2.101875 2.150595 12.351763 4.911623 45 H 4.093521 8.452562 10.123435 5.627283 7.097712 46 H 2.465246 5.943542 8.103069 5.644241 4.805751 47 H 5.843071 9.912344 11.768184 3.480510 8.899613 48 H 4.859068 7.902129 10.104344 3.480851 7.224025 11 12 13 14 15 11 C 0.000000 12 C 2.543512 0.000000 13 C 2.521044 2.530094 0.000000 14 C 1.530743 3.901770 3.060976 0.000000 15 C 1.507400 2.888243 3.860995 2.489322 0.000000 16 C 3.167914 3.064822 1.393499 3.844274 4.493522 17 C 3.547506 3.661075 1.395460 3.582530 4.887912 18 C 3.670662 4.422435 5.879566 4.268459 2.216307 19 C 4.441591 4.372726 2.449505 4.857631 5.828698 20 C 4.722000 4.816533 2.436655 4.642962 6.143920 21 C 4.798356 2.528271 3.431142 6.003417 5.392954 22 C 3.914220 4.502286 6.160476 4.777512 2.434871 23 C 5.056738 5.074724 2.789211 5.164148 6.512163 24 C 4.938939 5.570136 7.018515 5.308919 3.584810 25 C 5.598761 3.473315 4.012221 6.515965 6.179142 26 C 6.159545 6.712384 8.315287 6.569486 4.720837 27 C 5.221344 5.825532 7.023470 5.354643 4.125253 28 C 7.353743 7.852316 9.420185 7.641742 5.971407 29 C 6.584597 7.106654 8.297259 6.621412 5.510982 30 C 7.535340 8.023444 9.411656 7.663393 6.300480 31 C 8.918924 9.361395 10.719968 8.974681 7.720442 32 H 1.095119 2.808156 2.642409 2.159870 2.117407 33 H 2.858965 1.092783 3.454910 4.187556 2.640847 34 H 2.721702 1.089932 2.897323 4.203978 3.031370 35 H 2.159676 4.169690 3.512494 1.090451 2.734917 36 H 2.170113 4.239462 2.691779 1.092360 3.443184 37 H 2.162456 4.697591 4.010485 1.092029 2.723149 38 H 3.226694 2.447688 2.689325 3.764390 3.747480 39 H 3.732641 3.916686 2.133012 3.573752 4.906639 40 H 5.160211 5.044501 3.426019 5.650315 6.479410 41 H 5.602865 5.736103 3.423530 5.338675 6.998249 42 H 4.941880 2.861249 3.750388 6.230123 5.527516 43 H 4.949122 5.359700 7.156951 5.826549 3.494475 44 H 6.458491 4.456379 4.800053 7.243328 7.036991 45 H 6.336016 6.880169 8.581761 6.867467 4.840800 46 H 4.574420 5.219477 6.172348 4.607450 3.723383 47 H 8.291983 8.759065 10.407987 8.612737 6.867242 48 H 7.055378 7.546164 8.548942 6.958929 6.148345 16 17 18 19 20 16 C 0.000000 17 C 2.373096 0.000000 18 C 6.633315 6.766903 0.000000 19 C 1.383834 2.789405 7.990642 0.000000 20 C 2.755851 1.392027 8.106181 2.427809 0.000000 21 C 3.401271 4.186168 6.867382 4.128793 4.806032 22 C 6.650234 7.245617 1.368316 8.005812 8.519789 23 C 2.362507 2.386246 8.616577 1.386723 1.385422 24 C 7.909653 7.744803 1.475062 9.256892 9.115876 25 C 4.535092 4.157313 7.381477 5.132578 4.790303 26 C 9.124069 9.105102 2.508342 10.485756 10.472320 27 C 8.097837 7.514682 2.483845 9.393652 8.886651 28 C 10.319679 10.098865 3.779051 11.672702 11.477409 29 C 9.420991 8.685667 3.763274 10.698452 10.044964 30 C 10.452312 9.911311 4.266844 11.768973 11.283900 31 C 11.806071 11.136655 5.704688 13.107247 12.497846 32 H 2.766001 3.844454 4.315271 3.985214 4.809075 33 H 4.122936 4.470847 3.656375 5.449138 5.722525 34 H 2.941814 4.210134 4.677415 4.229919 5.210016 35 H 4.555431 3.776682 4.066752 5.572432 4.936892 36 H 3.386259 2.955723 5.333799 4.161429 3.801784 37 H 4.577034 4.587808 4.290441 5.534402 5.539021 38 H 3.965217 2.857059 4.913035 5.016113 4.171143 39 H 3.354541 1.083655 6.545841 3.873018 2.148837 40 H 2.153662 3.872015 8.655493 1.082655 3.413030 41 H 3.838873 2.167469 8.869268 3.400129 1.083191 42 H 3.332632 4.692556 7.092776 3.994692 5.203521 43 H 7.565563 8.280488 2.213378 8.912620 9.543078 44 H 5.409910 4.677656 8.122178 5.880008 5.194262 45 H 9.247437 9.496981 2.735805 10.612694 10.839252 46 H 7.328944 6.549551 2.671905 8.579606 7.910248 47 H 11.255789 11.132296 4.655719 12.617873 12.509653 48 H 9.760550 8.769688 4.633412 10.982130 10.093872 21 22 23 24 25 21 C 0.000000 22 C 6.833315 0.000000 23 C 4.757200 8.824638 0.000000 24 C 7.932213 2.537236 9.767539 0.000000 25 C 2.090775 7.697117 5.221397 8.159833 0.000000 26 C 9.011244 3.023505 11.071160 1.401224 9.319357 27 C 8.103152 3.767188 9.712513 1.400754 7.983913 28 C 10.088136 4.405482 12.173344 2.421830 10.193832 29 C 9.283468 4.948679 10.946915 2.421697 8.984597 30 C 10.210506 5.204344 12.116723 2.791928 10.041066 31 C 11.472917 6.618070 13.393398 4.229789 11.159985 32 H 4.771134 4.231447 4.837183 5.696819 5.926047 33 H 3.246604 3.812873 6.102392 4.689242 3.887803 34 H 2.643424 4.440020 5.188564 5.968937 4.134345 35 H 6.320430 4.866974 5.699020 4.856530 6.509965 36 H 5.985209 5.799259 4.305128 6.371376 6.461130 37 H 6.875979 4.680835 5.931392 5.328953 7.536061 38 H 3.771009 5.616418 5.062111 5.617491 3.252427 39 H 4.681403 7.215024 3.372756 7.352463 4.242251 40 H 4.580504 8.522584 2.162814 9.985674 5.830495 41 H 5.643163 9.387533 2.141176 9.780480 5.305397 42 H 1.081180 6.857923 4.880378 8.271896 3.151690 43 H 7.552281 1.079867 9.795024 2.942251 8.481991 44 H 3.134988 8.546457 5.755964 8.771837 1.080450 45 H 9.152055 2.727477 11.316599 2.161803 9.681760 46 H 7.462248 4.030459 8.801222 2.146217 7.228465 47 H 10.960164 5.069737 13.168221 3.406367 11.127460 48 H 9.616396 5.891061 11.098656 3.406497 9.093629 26 27 28 29 30 26 C 0.000000 27 C 2.416404 0.000000 28 C 1.385709 2.791312 0.000000 29 C 2.790469 1.386779 2.428153 0.000000 30 C 2.407529 2.408028 1.400187 1.399138 0.000000 31 C 3.721544 3.722676 2.455472 2.455474 1.437860 32 H 6.806851 6.149227 8.076160 7.528170 8.390491 33 H 5.785416 4.972975 6.885532 6.216520 7.070116 34 H 6.997053 6.439515 8.229936 7.760440 8.565542 35 H 6.180217 4.648807 7.118695 5.832061 6.968728 36 H 7.650745 6.338389 8.706102 7.573140 8.671450 37 H 6.464947 5.524153 7.556170 6.764730 7.685947 38 H 6.953272 5.264644 7.815764 6.353647 7.554150 39 H 8.742655 6.943265 9.628430 8.022256 9.307847 40 H 11.156405 10.229146 12.391772 11.560836 12.576316 41 H 11.161541 9.420678 12.092856 10.499894 11.791607 42 H 9.281788 8.603569 10.438419 9.838805 10.690688 43 H 2.916698 4.305413 4.248080 5.303874 5.278875 44 H 9.937576 8.452395 10.711065 9.344059 10.438753 45 H 1.084561 3.403864 2.134026 3.874908 3.386262 46 H 3.394081 1.083580 3.874805 2.149068 3.394967 47 H 2.149447 3.875386 1.084110 3.408710 2.156476 48 H 3.874646 2.150666 3.408602 1.084207 2.155026 31 32 33 34 35 31 C 0.000000 32 H 9.799391 0.000000 33 H 8.395806 3.330637 0.000000 34 H 9.944282 2.563848 1.782813 0.000000 35 H 8.216740 3.061724 4.264310 4.697707 0.000000 36 H 9.954996 2.504324 4.745734 4.523271 1.777706 37 H 8.997709 2.488866 4.908147 4.832392 1.774785 38 H 8.734469 4.038604 2.563205 3.505221 3.447780 39 H 10.464470 4.297805 4.512739 4.670002 3.444149 40 H 13.941105 4.520775 6.127632 4.696428 6.459132 41 H 12.941386 5.783052 6.577333 6.217606 5.487999 42 H 11.999880 4.679177 3.638085 2.535561 6.706010 43 H 6.621012 5.167891 4.627605 5.201635 5.929624 44 H 11.469483 6.866351 4.777139 5.186096 7.124350 45 H 4.587330 6.828946 5.986939 6.998736 6.639318 46 H 4.601619 5.586538 4.473537 5.941815 3.802458 47 H 2.673532 8.952820 7.778607 9.068928 8.135417 48 H 2.673041 8.063477 6.705100 8.302434 6.057501 36 37 38 39 40 36 H 0.000000 37 H 1.774220 0.000000 38 H 3.960926 4.799517 0.000000 39 H 3.088157 4.628306 2.395467 0.000000 40 H 4.982326 6.204522 5.991442 4.955608 0.000000 41 H 4.457528 6.227783 4.731084 2.502833 4.297046 42 H 6.206049 6.992125 4.581760 5.345325 4.209199 43 H 6.844020 5.658540 6.594085 8.269781 9.363242 44 H 7.147825 8.297296 3.770103 4.604504 6.606477 45 H 7.954749 6.670062 7.471907 9.246716 11.195509 46 H 5.516809 4.927717 4.347596 5.921576 9.466619 47 H 9.688742 8.464846 8.848715 10.687976 13.299887 48 H 7.824977 7.184231 6.448797 8.001046 11.901058 41 42 43 44 45 41 H 0.000000 42 H 6.126769 0.000000 43 H 10.429695 7.508614 0.000000 44 H 5.510048 4.167957 9.334455 0.000000 45 H 11.600212 9.301020 2.266089 10.379106 0.000000 46 H 8.398463 8.029052 4.774437 7.665996 4.294824 47 H 13.146158 11.264003 4.704352 11.654795 2.461843 48 H 10.444057 10.261774 6.324072 9.339119 4.959051 46 47 48 46 H 0.000000 47 H 4.958897 0.000000 48 H 2.485691 4.301023 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2893842 0.0617671 0.0598744 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3108.2009163040 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : TetraHydroFuran, Eps= 7.425700 Eps(inf)= 1.974025 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-44069.chk" B after Tr= -0.000429 -0.000141 0.000225 Rot= 1.000000 0.000005 0.000012 0.000010 Ang= 0.00 deg. ExpMin= 1.17D-01 ExpMax= 2.19D+04 ExpMxC= 3.30D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 1009 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 1009 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= 41403675. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 375. Iteration 1 A*A^-1 deviation from orthogonality is 3.22D-15 for 2307 2045. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 375. Iteration 1 A^-1*A deviation from orthogonality is 3.77D-15 for 3684 241. Error on total polarization charges = 0.00945 SCF Done: E(RM062X) = -1794.87981415 A.U. after 10 cycles NFock= 10 Conv=0.79D-08 -V/T= 2.0070 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000020070 -0.000010738 -0.000005698 2 9 0.000000098 -0.000004198 -0.000000855 3 9 -0.000001993 0.000001353 -0.000000065 4 8 0.000001736 0.000003858 0.000000544 5 7 0.000024037 0.000023987 0.000030410 6 7 -0.000002042 -0.000001839 0.000004438 7 7 -0.000006542 -0.000003958 0.000000600 8 7 -0.000002563 -0.000001551 0.000002613 9 7 0.020418120 0.005849894 -0.009563373 10 6 0.000005309 -0.000003624 -0.000004275 11 6 0.000003916 0.000001304 -0.000001622 12 6 -0.000001984 -0.000014710 -0.000009612 13 6 -0.000004641 0.000018252 0.000009709 14 6 0.000007271 0.000002656 -0.000002269 15 6 -0.000014273 -0.000017854 0.000021805 16 6 -0.000000653 0.000005973 0.000001410 17 6 0.000001906 -0.000011077 -0.000001545 18 6 -0.000003882 -0.000017178 0.000021382 19 6 -0.000000159 -0.000001748 -0.000000357 20 6 -0.000001232 0.000003204 0.000000928 21 6 -0.000011723 -0.000016286 -0.000010742 22 6 0.000002865 0.000019950 -0.000014729 23 6 0.000001593 -0.000000236 0.000000259 24 6 0.000056044 0.000016264 -0.000029359 25 6 -0.000001694 -0.000000816 0.000004110 26 6 -0.000093529 -0.000023216 -0.000001632 27 6 -0.000059718 -0.000018314 0.000067728 28 6 0.000006935 0.000079779 -0.000238982 29 6 0.000211444 -0.000012108 0.000138907 30 6 -0.000510718 -0.000144837 0.000234017 31 6 -0.019980469 -0.005718842 0.009356896 32 1 -0.000014031 -0.000000431 -0.000013221 33 1 -0.000000861 0.000000872 -0.000000218 34 1 0.000005647 -0.000004684 0.000001233 35 1 -0.000003832 0.000004017 -0.000003981 36 1 -0.000001373 -0.000003011 -0.000000619 37 1 0.000004353 0.000002088 -0.000004237 38 1 -0.000006973 -0.000001977 -0.000003178 39 1 -0.000000178 0.000002995 0.000001013 40 1 -0.000000039 -0.000000274 0.000000034 41 1 -0.000000490 0.000002031 0.000000451 42 1 0.000005699 0.000002979 0.000008126 43 1 0.000000692 -0.000004683 -0.000005087 44 1 -0.000000424 0.000001169 0.000005861 45 1 -0.000010347 -0.000006815 0.000003625 46 1 -0.000007823 -0.000001081 0.000005011 47 1 0.000006087 -0.000002563 0.000000583 48 1 0.000000505 0.000006023 -0.000006035 ------------------------------------------------------------------- Cartesian Forces: Max 0.020418120 RMS 0.002716397 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.023292731 RMS 0.001445030 Search for a local minimum. Step number 146 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 63 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 -1 0 ITU= 0 0 -1 0 0 -1 0 -1 -1 0 0 -1 0 -1 0 0 -1 -1 0 -1 Use linear search instead of GDIIS. Skip linear search -- no minimum in search direction. Steepest descent instead of Quadratic search. Steepest descent step scaled to max of 0.05000. Iteration 1 RMS(Cart)= 0.00313671 RMS(Int)= 0.00000013 Iteration 2 RMS(Cart)= 0.00000036 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29790 -0.00001 0.00000 -0.00003 -0.00003 3.29787 R2 3.24211 0.00002 0.00000 0.00005 0.00005 3.24215 R3 2.55464 -0.00000 0.00000 -0.00000 -0.00000 2.55464 R4 2.53213 0.00000 0.00000 0.00000 0.00000 2.53214 R5 2.65868 0.00000 0.00000 0.00000 0.00000 2.65868 R6 1.83934 -0.00000 0.00000 -0.00000 -0.00000 1.83933 R7 2.54913 -0.00000 0.00000 -0.00000 -0.00000 2.54913 R8 2.74124 0.00000 0.00000 0.00001 0.00001 2.74124 R9 2.53555 -0.00000 0.00000 -0.00000 -0.00000 2.53555 R10 2.44879 0.00001 0.00000 0.00003 0.00003 2.44881 R11 2.60880 0.00001 0.00000 0.00002 0.00002 2.60883 R12 2.49834 0.00000 0.00000 0.00000 0.00000 2.49834 R13 2.49886 0.00000 0.00000 0.00000 0.00000 2.49887 R14 2.56131 -0.00000 0.00000 -0.00000 -0.00000 2.56131 R15 2.17104 0.02329 0.00000 0.05000 0.05000 2.22104 R16 2.93983 0.00000 0.00000 0.00000 0.00000 2.93983 R17 2.92471 -0.00000 0.00000 -0.00000 -0.00000 2.92471 R18 2.89469 0.00000 0.00000 0.00000 0.00000 2.89469 R19 2.89269 -0.00000 0.00000 -0.00000 -0.00000 2.89269 R20 2.84857 0.00000 0.00000 0.00001 0.00001 2.84858 R21 2.06947 0.00000 0.00000 0.00000 0.00000 2.06947 R22 2.06506 -0.00000 0.00000 -0.00000 -0.00000 2.06506 R23 2.05967 -0.00000 0.00000 -0.00000 -0.00000 2.05967 R24 2.63333 0.00000 0.00000 0.00000 0.00000 2.63333 R25 2.63704 -0.00000 0.00000 -0.00000 -0.00000 2.63704 R26 2.06065 -0.00000 0.00000 -0.00000 -0.00000 2.06065 R27 2.06426 0.00000 0.00000 0.00000 0.00000 2.06426 R28 2.06364 0.00000 0.00000 0.00000 0.00000 2.06364 R29 2.61507 0.00000 0.00000 0.00000 0.00000 2.61507 R30 2.63055 0.00000 0.00000 0.00000 0.00000 2.63055 R31 2.04781 0.00000 0.00000 0.00000 0.00000 2.04781 R32 2.58574 -0.00001 0.00000 -0.00002 -0.00002 2.58573 R33 2.78746 0.00004 0.00000 0.00010 0.00010 2.78756 R34 2.62053 -0.00000 0.00000 -0.00000 -0.00000 2.62053 R35 2.04592 0.00000 0.00000 0.00000 0.00000 2.04592 R36 2.61807 -0.00000 0.00000 -0.00000 -0.00000 2.61807 R37 2.04693 0.00000 0.00000 0.00000 0.00000 2.04693 R38 2.04313 -0.00000 0.00000 -0.00000 -0.00000 2.04313 R39 2.04065 -0.00000 0.00000 -0.00001 -0.00001 2.04065 R40 2.64793 -0.00007 0.00000 -0.00015 -0.00015 2.64778 R41 2.64704 -0.00007 0.00000 -0.00015 -0.00015 2.64690 R42 2.04175 0.00000 0.00000 0.00000 0.00000 2.04175 R43 2.61861 0.00009 0.00000 0.00019 0.00019 2.61880 R44 2.04952 0.00001 0.00000 0.00002 0.00002 2.04954 R45 2.62063 0.00009 0.00000 0.00019 0.00019 2.62082 R46 2.04767 0.00000 0.00000 0.00001 0.00001 2.04768 R47 2.64597 -0.00017 0.00000 -0.00037 -0.00037 2.64560 R48 2.04867 0.00001 0.00000 0.00001 0.00001 2.04868 R49 2.64399 -0.00018 0.00000 -0.00038 -0.00038 2.64361 R50 2.04885 0.00001 0.00000 0.00001 0.00001 2.04887 R51 2.71716 0.00050 0.00000 0.00107 0.00107 2.71824 A1 1.56070 -0.00000 0.00000 -0.00001 -0.00001 1.56069 A2 1.87645 -0.00000 0.00000 -0.00000 -0.00000 1.87645 A3 2.09763 0.00000 0.00000 0.00000 0.00000 2.09763 A4 1.91307 -0.00000 0.00000 -0.00000 -0.00000 1.91307 A5 2.26405 -0.00000 0.00000 -0.00000 -0.00000 2.26405 A6 1.95076 0.00001 0.00000 0.00003 0.00003 1.95078 A7 1.79293 0.00000 0.00000 0.00000 0.00000 1.79293 A8 1.79177 -0.00000 0.00000 -0.00000 -0.00000 1.79177 A9 1.87137 0.00000 0.00000 0.00000 0.00000 1.87138 A10 1.90147 0.00000 0.00000 0.00000 0.00000 1.90147 A11 1.92969 -0.00000 0.00000 -0.00000 -0.00000 1.92968 A12 1.92140 -0.00000 0.00000 -0.00000 -0.00000 1.92139 A13 1.91072 0.00000 0.00000 0.00000 0.00000 1.91072 A14 1.92838 0.00000 0.00000 0.00000 0.00000 1.92839 A15 1.94036 -0.00000 0.00000 -0.00000 -0.00000 1.94036 A16 1.94835 0.00000 0.00000 0.00000 0.00000 1.94836 A17 1.85795 -0.00000 0.00000 -0.00000 -0.00000 1.85795 A18 1.92053 0.00000 0.00000 0.00000 0.00000 1.92054 A19 1.91222 -0.00000 0.00000 -0.00000 -0.00000 1.91222 A20 1.88229 -0.00000 0.00000 -0.00000 -0.00000 1.88229 A21 1.92776 0.00000 0.00000 0.00000 0.00000 1.92776 A22 1.89944 0.00000 0.00000 0.00000 0.00000 1.89945 A23 1.87787 -0.00000 0.00000 -0.00000 -0.00000 1.87786 A24 1.89342 -0.00000 0.00000 -0.00000 -0.00000 1.89342 A25 1.95312 -0.00000 0.00000 -0.00000 -0.00000 1.95312 A26 1.91164 -0.00000 0.00000 -0.00000 -0.00000 1.91164 A27 2.13272 0.00000 0.00000 0.00000 0.00000 2.13272 A28 2.11512 -0.00000 0.00000 -0.00000 -0.00000 2.11511 A29 2.03535 -0.00000 0.00000 -0.00000 -0.00000 2.03535 A30 1.91672 -0.00000 0.00000 -0.00000 -0.00000 1.91672 A31 1.92916 0.00000 0.00000 0.00000 0.00000 1.92916 A32 1.91893 -0.00000 0.00000 -0.00000 -0.00000 1.91892 A33 1.90343 -0.00000 0.00000 -0.00000 -0.00000 1.90343 A34 1.89925 0.00000 0.00000 0.00000 0.00000 1.89925 A35 1.89592 -0.00000 0.00000 -0.00000 -0.00000 1.89592 A36 1.98865 -0.00000 0.00000 -0.00001 -0.00001 1.98864 A37 2.11413 0.00000 0.00000 0.00000 0.00000 2.11413 A38 2.18041 0.00000 0.00000 0.00001 0.00001 2.18042 A39 2.07461 0.00000 0.00000 0.00000 0.00000 2.07461 A40 2.04853 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2.10986 A59 2.25186 -0.00001 0.00000 -0.00002 -0.00002 2.25184 A60 2.06681 0.00000 0.00000 0.00000 0.00000 2.06681 A61 2.08225 0.00000 0.00000 0.00000 0.00000 2.08225 A62 2.13413 -0.00000 0.00000 -0.00000 -0.00000 2.13413 A63 2.11849 0.00002 0.00000 0.00004 0.00004 2.11853 A64 2.08474 0.00003 0.00000 0.00007 0.00007 2.08481 A65 2.07995 -0.00005 0.00000 -0.00011 -0.00011 2.07984 A66 2.00136 -0.00000 0.00000 -0.00000 -0.00000 2.00136 A67 2.12467 0.00000 0.00000 0.00000 0.00000 2.12467 A68 2.15715 0.00000 0.00000 0.00000 0.00000 2.15715 A69 2.10632 -0.00001 0.00000 -0.00001 -0.00001 2.10630 A70 2.09971 -0.00001 0.00000 -0.00002 -0.00002 2.09970 A71 2.07709 0.00001 0.00000 0.00003 0.00003 2.07712 A72 2.10537 -0.00001 0.00000 -0.00001 -0.00001 2.10536 A73 2.07629 -0.00001 0.00000 -0.00001 -0.00001 2.07628 A74 2.10152 0.00001 0.00000 0.00003 0.00003 2.10155 A75 2.08704 0.00005 0.00000 0.00011 0.00011 2.08715 A76 2.10302 -0.00003 0.00000 -0.00005 -0.00005 2.10296 A77 2.09311 -0.00003 0.00000 -0.00006 -0.00006 2.09305 A78 2.08773 0.00005 0.00000 0.00011 0.00011 2.08784 A79 2.10331 -0.00003 0.00000 -0.00005 -0.00005 2.10325 A80 2.09215 -0.00003 0.00000 -0.00006 -0.00006 2.09209 A81 2.09993 -0.00004 0.00000 -0.00009 -0.00009 2.09985 A82 2.09099 0.00002 0.00000 0.00005 0.00005 2.09103 A83 2.09226 0.00002 0.00000 0.00004 0.00004 2.09230 A84 3.14138 0.00000 0.00000 0.00000 0.00000 3.14138 A85 3.14156 0.00000 0.00000 0.00000 0.00000 3.14156 D1 0.00636 0.00000 0.00000 0.00000 0.00000 0.00636 D2 -3.13715 0.00000 0.00000 0.00001 0.00001 -3.13714 D3 -0.00627 -0.00000 0.00000 -0.00000 -0.00000 -0.00627 D4 3.12705 -0.00000 0.00000 -0.00000 -0.00000 3.12705 D5 -2.89422 -0.00000 0.00000 -0.00001 -0.00001 -2.89423 D6 -0.81525 -0.00001 0.00000 -0.00001 -0.00001 -0.81526 D7 1.30711 -0.00000 0.00000 -0.00001 -0.00001 1.30710 D8 3.02968 -0.00001 0.00000 -0.00002 -0.00002 3.02967 D9 0.01420 0.00000 0.00000 0.00000 0.00000 0.01420 D10 -1.02151 0.00001 0.00000 0.00001 0.00001 -1.02150 D11 1.05530 0.00001 0.00000 0.00001 0.00001 1.05532 D12 3.12522 0.00001 0.00000 0.00001 0.00001 3.12523 D13 1.96542 -0.00000 0.00000 -0.00001 -0.00001 1.96542 D14 -2.24094 -0.00000 0.00000 -0.00001 -0.00001 -2.24095 D15 -0.17103 -0.00000 0.00000 -0.00001 -0.00001 -0.17104 D16 -0.02004 -0.00000 0.00000 -0.00000 -0.00000 -0.02005 D17 3.12796 0.00000 0.00000 0.00000 0.00000 3.12796 D18 -3.01981 0.00001 0.00000 0.00002 0.00002 -3.01979 D19 0.12819 0.00001 0.00000 0.00002 0.00002 0.12821 D20 -0.00450 0.00000 0.00000 0.00000 0.00000 -0.00450 D21 3.13910 -0.00000 0.00000 -0.00001 -0.00001 3.13909 D22 -0.00055 -0.00000 0.00000 -0.00000 -0.00000 -0.00055 D23 -3.13534 0.00000 0.00000 0.00001 0.00001 -3.13533 D24 -0.00418 -0.00000 0.00000 -0.00000 -0.00000 -0.00418 D25 3.13211 -0.00000 0.00000 -0.00000 -0.00000 3.13210 D26 0.01613 0.00000 0.00000 0.00000 0.00000 0.01613 D27 -3.13223 -0.00000 0.00000 -0.00001 -0.00001 -3.13224 D28 -0.00732 -0.00000 0.00000 -0.00000 -0.00000 -0.00732 D29 3.13969 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1.25928 D48 -3.04185 0.00001 0.00000 0.00001 0.00001 -3.04184 D49 0.10112 0.00001 0.00000 0.00002 0.00002 0.10113 D50 1.18342 0.00000 0.00000 0.00001 0.00001 1.18343 D51 -1.95680 0.00001 0.00000 0.00002 0.00002 -1.95678 D52 -0.93546 0.00001 0.00000 0.00001 0.00001 -0.93545 D53 2.20751 0.00001 0.00000 0.00002 0.00002 2.20753 D54 1.10752 -0.00000 0.00000 -0.00000 -0.00000 1.10752 D55 -0.99338 -0.00000 0.00000 -0.00000 -0.00000 -0.99339 D56 -3.08637 -0.00000 0.00000 -0.00000 -0.00000 -3.08638 D57 -1.06020 -0.00000 0.00000 -0.00001 -0.00001 -1.06021 D58 3.12208 -0.00000 0.00000 -0.00001 -0.00001 3.12207 D59 1.02909 -0.00000 0.00000 -0.00001 -0.00001 1.02908 D60 -3.12689 -0.00000 0.00000 -0.00001 -0.00001 -3.12690 D61 1.05539 -0.00000 0.00000 -0.00001 -0.00001 1.05538 D62 -1.03760 -0.00000 0.00000 -0.00001 -0.00001 -1.03761 D63 1.85884 0.00000 0.00000 0.00001 0.00001 1.85885 D64 -1.28489 0.00001 0.00000 0.00002 0.00002 -1.28488 D65 -2.26125 0.00000 0.00000 0.00001 0.00001 -2.26125 D66 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0.00000 0.00000 -0.00741 D85 0.00529 0.00000 0.00000 0.00000 0.00000 0.00529 D86 -3.12717 0.00000 0.00000 0.00000 0.00000 -3.12717 D87 3.13949 -0.00000 0.00000 -0.00001 -0.00001 3.13948 D88 0.00704 -0.00000 0.00000 -0.00001 -0.00001 0.00703 D89 -2.96499 0.00001 0.00000 0.00002 0.00002 -2.96497 D90 0.17659 0.00001 0.00000 0.00003 0.00003 0.17662 D91 0.18427 0.00001 0.00000 0.00003 0.00003 0.18430 D92 -2.95733 0.00002 0.00000 0.00004 0.00004 -2.95730 D93 3.14091 -0.00000 0.00000 -0.00000 -0.00000 3.14091 D94 -0.00131 0.00000 0.00000 0.00000 0.00000 -0.00131 D95 -0.00253 -0.00000 0.00000 -0.00000 -0.00000 -0.00253 D96 3.13844 0.00000 0.00000 0.00000 0.00000 3.13844 D97 3.14018 -0.00000 0.00000 -0.00000 -0.00000 3.14018 D98 -0.00079 -0.00000 0.00000 -0.00000 -0.00000 -0.00079 D99 -0.00169 -0.00000 0.00000 -0.00000 -0.00000 -0.00169 D100 3.14053 -0.00000 0.00000 -0.00000 -0.00000 3.14052 D101 -3.13371 0.00000 0.00000 0.00001 0.00001 -3.13370 D102 0.02074 0.00000 0.00000 0.00001 0.00001 0.02074 D103 0.00789 0.00000 0.00000 0.00000 0.00000 0.00789 D104 -3.12085 0.00000 0.00000 0.00000 0.00000 -3.12085 D105 3.13533 -0.00000 0.00000 -0.00001 -0.00001 3.13532 D106 -0.00363 -0.00000 0.00000 -0.00000 -0.00000 -0.00363 D107 -0.00627 -0.00000 0.00000 -0.00000 -0.00000 -0.00627 D108 3.13796 0.00000 0.00000 0.00000 0.00000 3.13796 D109 -0.00425 0.00000 0.00000 0.00000 0.00000 -0.00425 D110 -3.13947 0.00000 0.00000 0.00000 0.00000 -3.13947 D111 3.12465 0.00000 0.00000 0.00000 0.00000 3.12466 D112 -0.01057 0.00000 0.00000 0.00000 0.00000 -0.01057 D113 0.00105 0.00000 0.00000 0.00000 0.00000 0.00105 D114 -3.13899 0.00000 0.00000 0.00000 0.00000 -3.13899 D115 3.13997 -0.00000 0.00000 -0.00000 -0.00000 3.13997 D116 -0.00007 -0.00000 0.00000 -0.00000 -0.00000 -0.00007 D117 -0.00109 -0.00000 0.00000 -0.00000 -0.00000 -0.00109 D118 -3.13962 -0.00000 0.00000 -0.00000 -0.00000 -3.13962 D119 3.13417 -0.00000 0.00000 -0.00000 -0.00000 3.13417 D120 -0.00436 -0.00000 0.00000 -0.00000 -0.00000 -0.00436 D121 0.00268 -0.00000 0.00000 -0.00000 -0.00000 0.00268 D122 3.14121 0.00000 0.00000 0.00000 0.00000 3.14121 D123 -3.14046 -0.00000 0.00000 -0.00000 -0.00000 -3.14046 D124 -0.00193 -0.00000 0.00000 -0.00000 -0.00000 -0.00193 Item Value Threshold Converged? Maximum Force 0.023293 0.000002 NO RMS Force 0.001445 0.000001 NO Maximum Displacement 0.044384 0.000006 NO RMS Displacement 0.003137 0.000004 NO Predicted change in Energy=-7.325932D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.754483 -1.550523 2.613459 2 9 0 -3.556271 -0.924066 1.740646 3 9 0 -6.938983 -0.986217 -1.491566 4 8 0 -0.784036 0.307154 -1.221646 5 7 0 -2.203030 2.003410 0.786911 6 7 0 1.568372 -1.038506 0.239514 7 7 0 -1.992712 2.743606 -0.321023 8 7 0 -3.828191 3.466195 0.769680 9 7 0 8.710143 0.782492 -1.740211 10 6 0 -1.506905 -0.179828 -0.117239 11 6 0 -0.867911 -1.538972 0.288463 12 6 0 -1.387458 0.832417 1.047423 13 6 0 -2.976679 -0.397469 -0.489832 14 6 0 -0.780780 -2.488365 -0.909132 15 6 0 0.497462 -1.350903 0.898912 16 6 0 -3.935192 -0.764056 0.452882 17 6 0 -3.420579 -0.237414 -1.803088 18 6 0 2.667401 -0.932698 1.068253 19 6 0 -5.270562 -0.968007 0.152563 20 6 0 -4.752266 -0.433051 -2.158160 21 6 0 -3.306345 2.436977 1.415420 22 6 0 2.413178 -1.172569 2.391166 23 6 0 -5.652497 -0.795064 -1.169261 24 6 0 3.972228 -0.574548 0.480791 25 6 0 -2.991107 3.609564 -0.286638 26 6 0 5.155376 -0.655940 1.226939 27 6 0 4.033111 -0.143709 -0.850587 28 6 0 6.372310 -0.306956 0.663248 29 6 0 5.245869 0.206180 -1.425241 30 6 0 6.418897 0.126376 -0.667176 31 6 0 7.679781 0.487469 -1.257822 32 1 0 -1.520726 -1.972574 1.053386 33 1 0 -0.342796 1.141837 1.131776 34 1 0 -1.718226 0.404441 1.993668 35 1 0 -0.119681 -2.067432 -1.667317 36 1 0 -1.769569 -2.646008 -1.345822 37 1 0 -0.382046 -3.453894 -0.590865 38 1 0 -1.022188 1.243746 -1.337653 39 1 0 -2.694547 0.039193 -2.558518 40 1 0 -5.981104 -1.248255 0.919853 41 1 0 -5.094112 -0.309802 -3.178578 42 1 0 -3.675888 1.981671 2.323762 43 1 0 3.091916 -1.141327 3.230479 44 1 0 -3.111733 4.368280 -1.046355 45 1 0 5.132106 -1.005521 2.253361 46 1 0 3.116543 -0.085254 -1.425599 47 1 0 7.286123 -0.372988 1.242813 48 1 0 5.290420 0.541724 -2.455263 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.442618 0.000000 3 F 8.738368 4.679080 0.000000 4 O 4.530566 4.239854 6.295160 0.000000 5 N 4.971278 3.363181 6.046369 2.987496 0.000000 6 N 2.561287 5.341204 8.681847 3.078898 4.876103 7 N 5.881990 4.488542 6.304549 2.865016 1.348941 8 N 7.040446 4.504564 5.883386 4.817863 2.186592 9 N 9.364290 12.864432 15.750723 9.520204 11.268289 10 C 3.801235 2.864529 5.660964 1.406914 2.463454 11 C 2.835119 3.116765 6.350744 2.386555 3.818306 12 C 3.566340 2.875681 6.369720 2.405971 1.450603 13 C 4.988137 2.363950 4.129158 2.416553 2.827159 14 C 3.955404 4.143876 6.365465 2.812935 5.007535 15 C 1.745159 4.162146 7.819725 2.981301 4.307740 16 C 5.222995 1.351858 3.585107 3.725764 3.281894 17 C 6.217820 3.612195 3.610667 2.754267 3.634806 18 C 2.535473 6.259894 9.941737 4.323573 5.693943 19 C 6.534256 2.337249 2.342460 4.862448 4.317577 20 C 7.371660 4.107576 2.352035 4.143888 4.594387 21 C 5.815993 3.385977 5.776234 4.225199 1.341755 22 C 1.715673 6.009930 10.127846 5.046204 5.828367 23 C 7.478575 3.588643 1.339950 4.991948 4.853544 24 C 3.981794 7.641184 11.095683 5.128131 6.698760 25 C 7.004748 4.998308 6.177279 4.080602 2.086456 26 C 4.700062 8.730898 12.400519 6.496132 7.836575 27 C 4.972740 8.057429 11.023045 4.852408 6.795659 28 C 6.075341 10.005915 13.501672 7.425850 8.881979 29 C 6.290441 9.422206 12.243235 6.034186 7.975572 30 C 6.757229 10.315281 13.429462 7.226504 8.942889 31 C 8.191457 11.714610 14.694714 8.465814 10.205340 32 H 2.790793 2.390636 6.066893 3.303883 4.042895 33 H 3.263159 3.868475 7.410817 2.535741 2.078872 34 H 3.212525 2.281964 6.429392 3.349689 2.061067 35 H 4.399590 4.973093 6.906721 2.505723 5.189927 36 H 4.821496 3.960262 5.431297 3.115743 5.133569 37 H 3.896435 4.680991 7.063576 3.834704 5.915777 38 H 5.155170 4.538382 6.324941 0.973334 2.546616 39 H 6.416568 4.489236 4.495006 2.347144 3.910452 40 H 6.951819 2.580428 2.607900 5.832223 4.986466 41 H 8.324250 5.190476 2.589806 4.773570 5.425349 42 H 5.673491 2.966081 5.832055 4.872036 2.128777 43 H 2.451887 6.816538 11.087862 6.078036 6.625470 44 H 7.960785 5.997825 6.596718 4.684191 3.127174 45 H 4.426091 8.703873 12.638672 6.985665 8.062776 46 H 4.903094 7.433381 10.096023 3.925570 6.128261 47 H 6.776989 10.867798 14.498500 8.465436 9.792811 48 H 7.116471 9.900411 12.362104 6.202890 8.294578 6 7 8 9 10 6 N 0.000000 7 N 5.224930 0.000000 8 N 7.049560 2.254053 0.000000 9 N 7.631529 10.973202 13.065666 0.000000 10 C 3.212776 2.970522 4.412310 10.389810 0.000000 11 C 2.487638 4.469577 5.834939 10.062000 1.555692 12 C 3.590265 2.427266 3.601542 10.475444 1.547690 13 C 4.647619 3.295912 4.152029 11.812602 1.531806 14 C 2.989983 5.402608 6.896515 10.073074 2.546311 15 C 1.295857 4.945120 6.475524 8.886195 2.534061 16 C 5.514533 4.083607 4.243446 12.926947 2.561824 17 C 5.450102 3.622403 4.527914 12.173684 2.550991 18 C 1.380531 6.096060 7.850613 6.880703 4.404206 19 C 6.839851 4.974400 4.703553 14.216433 3.854755 20 C 6.787186 4.591444 4.962890 13.523634 3.842116 21 C 6.101197 2.198838 1.322344 12.533607 3.526286 22 C 2.315443 6.488780 7.943679 7.780893 4.758643 23 C 7.361037 5.160980 5.024531 14.460294 4.321019 24 C 2.460080 6.872667 8.789629 5.405760 5.525788 25 C 6.532246 1.322066 1.355387 12.125364 4.073210 26 C 3.740048 8.065250 9.894724 4.848652 6.813184 27 C 2.839704 6.702803 8.800951 4.850145 5.588460 28 C 4.877759 8.958142 10.876498 3.525475 7.918797 29 C 4.224291 7.749508 9.888576 3.525980 6.889109 30 C 5.070171 8.816172 10.872983 2.613752 7.950757 31 C 6.474560 9.976214 12.058896 1.175323 9.281239 32 H 3.328273 4.934990 5.914820 10.957429 2.141143 33 H 3.033578 2.720020 4.204965 9.504375 2.159163 34 H 3.995107 3.302246 3.914643 11.083125 2.200444 35 H 2.746674 5.335432 7.093168 9.278640 2.808947 36 H 4.029790 5.490714 6.787658 11.033337 2.767752 37 H 3.213683 6.409061 7.849498 10.096329 3.494158 38 H 3.795673 2.055489 4.153768 9.751568 1.936730 39 H 5.211805 3.579498 4.909826 11.458145 2.723658 40 H 7.582971 5.777716 5.184942 15.067601 4.715459 41 H 7.523500 5.206496 5.607981 13.921905 4.717706 42 H 6.400611 3.226223 2.154571 13.090747 3.915999 43 H 3.358218 7.318423 8.670217 7.744244 5.768955 44 H 7.265685 2.101876 2.150594 12.373199 4.911621 45 H 4.093514 8.452599 10.123461 5.652252 7.097744 46 H 2.465385 5.943654 8.103170 5.669244 4.805936 47 H 5.843132 9.912392 11.768226 3.501628 8.899685 48 H 4.859279 7.902359 10.104547 3.501967 7.224307 11 12 13 14 15 11 C 0.000000 12 C 2.543508 0.000000 13 C 2.521046 2.530098 0.000000 14 C 1.530743 3.901764 3.060986 0.000000 15 C 1.507403 2.888230 3.860998 2.489326 0.000000 16 C 3.167924 3.064826 1.393500 3.844300 4.493524 17 C 3.547499 3.661084 1.395460 3.582524 4.887915 18 C 3.670704 4.422436 5.879603 4.268501 2.216349 19 C 4.441599 4.372734 2.449507 4.857657 5.828701 20 C 4.721995 4.816545 2.436656 4.642962 6.143923 21 C 4.798349 2.528272 3.431144 6.003417 5.392937 22 C 3.914226 4.502272 6.160478 4.777516 2.434871 23 C 5.056740 5.074736 2.789213 5.164162 6.512165 24 C 4.939033 5.570175 7.018602 5.309017 3.584905 25 C 5.598760 3.473320 4.012207 6.515964 6.179148 26 C 6.159584 6.712385 8.315313 6.569515 4.720883 27 C 5.221515 5.825619 7.023653 5.354847 4.125394 28 C 7.353852 7.852373 9.420264 7.641834 5.971532 29 C 6.584880 7.106846 8.297570 6.621740 5.511221 30 C 7.535530 8.023561 9.411839 7.663600 6.300665 31 C 8.919669 9.362049 10.720683 8.975425 7.721192 32 H 1.095119 2.808162 2.642400 2.159870 2.117409 33 H 2.858961 1.092782 3.454911 4.187542 2.640836 34 H 2.721693 1.089931 2.897332 4.203972 3.031337 35 H 2.159675 4.169676 3.512504 1.090450 2.734924 36 H 2.170116 4.239466 2.691795 1.092361 3.443190 37 H 2.162455 4.697585 4.010494 1.092029 2.723149 38 H 3.226697 2.447693 2.689316 3.764381 3.747501 39 H 3.732627 3.916695 2.133011 3.573728 4.906640 40 H 5.160223 5.044507 3.426020 5.650347 6.479413 41 H 5.602857 5.736117 3.423531 5.338666 6.998251 42 H 4.941872 2.861247 3.750401 6.230127 5.527486 43 H 4.949122 5.359682 7.156946 5.826548 3.494470 44 H 6.458490 4.456384 4.800034 7.243325 7.037003 45 H 6.336055 6.880190 8.581796 6.867489 4.840841 46 H 4.574624 5.219577 6.172560 4.607690 3.723547 47 H 8.292079 8.759120 10.408062 8.612817 6.867350 48 H 7.055662 7.546348 8.549265 6.959269 6.148575 16 17 18 19 20 16 C 0.000000 17 C 2.373095 0.000000 18 C 6.633352 6.766943 0.000000 19 C 1.383835 2.789404 7.990681 0.000000 20 C 2.755851 1.392027 8.106222 2.427808 0.000000 21 C 3.401255 4.186193 6.867377 4.128786 4.806061 22 C 6.650236 7.245620 1.368308 8.005814 8.519792 23 C 2.362508 2.386246 8.616618 1.386723 1.385421 24 C 7.909740 7.744892 1.475113 9.256982 9.115968 25 C 4.535056 4.157320 7.381502 5.132540 4.790304 26 C 9.124105 9.105121 2.508346 10.485793 10.472342 27 C 8.098007 7.514888 2.483871 9.393834 8.886862 28 C 10.319777 10.098927 3.779145 11.672800 11.477475 29 C 9.421284 8.686015 3.763384 10.698762 10.045322 30 C 10.452491 9.911505 4.266976 11.769159 11.284099 31 C 11.806795 11.137358 5.705388 13.107974 12.498550 32 H 2.766002 3.844433 4.315318 3.985211 4.809055 33 H 4.122940 4.470851 3.656367 5.449145 5.722532 34 H 2.941827 4.210147 4.677399 4.229938 5.210035 35 H 4.555454 3.776682 4.066791 5.572457 4.936899 36 H 3.386296 2.955715 5.333844 4.161466 3.801783 37 H 4.577060 4.587800 4.290481 5.534429 5.539019 38 H 3.965209 2.857052 4.913080 5.016102 4.171134 39 H 3.354540 1.083655 6.545879 3.873018 2.148838 40 H 2.153663 3.872015 8.655531 1.082655 3.413029 41 H 3.838873 2.167470 8.869309 3.400128 1.083191 42 H 3.332633 4.692591 7.092754 3.994708 5.203565 43 H 7.565555 8.280486 2.213360 8.912612 9.543075 44 H 5.409868 4.677654 8.122212 5.879958 5.194250 45 H 9.247482 9.497009 2.735791 10.612740 10.839282 46 H 7.329150 6.549780 2.671926 8.579824 7.910484 47 H 11.255880 11.132356 4.655786 12.617965 12.509717 48 H 9.760855 8.770056 4.633500 10.982458 10.094256 21 22 23 24 25 21 C 0.000000 22 C 6.833289 0.000000 23 C 4.757215 8.824640 0.000000 24 C 7.932240 2.537282 9.767632 0.000000 25 C 2.090774 7.697124 5.221376 8.159887 0.000000 26 C 9.011237 3.023571 11.071190 1.401143 9.319368 27 C 8.103230 3.767187 9.712715 1.400677 7.984029 28 C 10.088176 4.405645 12.173427 2.421836 10.193870 29 C 9.283651 4.948742 10.947255 2.421705 8.984832 30 C 10.210603 5.204469 12.116918 2.792009 10.041194 31 C 11.473524 6.618757 13.394117 4.230438 11.160578 32 H 4.771126 4.231462 4.837171 5.696919 5.926040 33 H 3.246607 3.812865 6.102399 4.689263 3.887816 34 H 2.643424 4.439985 5.188585 5.968960 4.134347 35 H 6.320427 4.866975 5.699039 4.856623 6.509965 36 H 5.985221 5.799265 4.305148 6.371475 6.461130 37 H 6.875977 4.680837 5.931406 5.329051 7.536059 38 H 3.771019 5.616441 5.062101 5.617572 3.252440 39 H 4.681436 7.215026 3.372757 7.352548 4.242279 40 H 4.580486 8.522585 2.162814 9.985763 5.830447 41 H 5.643201 9.387536 2.141175 9.780571 5.305410 42 H 1.081180 6.857879 4.880414 8.271908 3.151689 43 H 7.552247 1.079864 9.795018 2.942274 8.481995 44 H 3.134987 8.546473 5.755928 8.771899 1.080450 45 H 9.152070 2.727537 11.316638 2.161726 9.681796 46 H 7.462341 4.030468 8.801455 2.146142 7.228575 47 H 10.960204 5.069875 13.168301 3.406348 11.127505 48 H 9.616576 5.891112 11.099020 3.406480 9.093858 26 27 28 29 30 26 C 0.000000 27 C 2.416190 0.000000 28 C 1.385808 2.791092 0.000000 29 C 2.790251 1.386878 2.427749 0.000000 30 C 2.407525 2.408020 1.399991 1.398938 0.000000 31 C 3.722101 3.723227 2.455830 2.455826 1.438429 32 H 6.806907 6.149388 8.076293 7.528437 8.390682 33 H 5.785409 4.973023 6.885577 6.216669 7.070212 34 H 6.997049 6.439576 8.229999 7.760597 8.565640 35 H 6.180231 4.649026 7.118761 5.832412 6.968937 36 H 7.650773 6.338600 8.706189 7.573483 8.671658 37 H 6.464983 5.524346 7.556279 6.765039 7.686156 38 H 6.953290 5.264818 7.815810 6.353955 7.554324 39 H 8.742665 6.943477 9.628473 8.022619 9.308042 40 H 11.156447 10.229320 12.391881 11.561131 12.576498 41 H 11.161559 9.420898 12.092910 10.500268 11.791809 42 H 9.281769 8.603627 10.438458 9.838960 10.690768 43 H 2.916787 4.305368 4.248275 5.303869 5.278977 44 H 9.937593 8.452524 10.711099 9.344310 10.438891 45 H 1.084569 3.403674 2.134141 3.874697 3.386231 46 H 3.393889 1.083583 3.874591 2.149177 3.394928 47 H 2.149510 3.875174 1.084117 3.408312 2.156271 48 H 3.874435 2.150728 3.408204 1.084214 2.154816 31 32 33 34 35 31 C 0.000000 32 H 9.800144 0.000000 33 H 8.396435 3.330649 0.000000 34 H 9.944929 2.563852 1.782812 0.000000 35 H 8.217469 3.061724 4.264283 4.697692 0.000000 36 H 9.955733 2.504323 4.745729 4.523280 1.777707 37 H 8.998457 2.488867 4.908134 4.832384 1.774785 38 H 8.735135 4.038604 2.563208 3.505225 3.447767 39 H 10.465154 4.297781 4.512740 4.670011 3.444132 40 H 13.941835 4.520778 6.127639 4.696446 6.459163 41 H 12.942073 5.783029 6.577340 6.217626 5.487999 42 H 12.000483 4.679170 3.638083 2.535558 6.706009 43 H 6.621656 5.167898 4.627596 5.201593 5.929623 44 H 11.470056 6.866342 4.777154 5.186099 7.124350 45 H 4.587818 6.829004 5.986957 6.998749 6.639324 46 H 4.602097 5.586735 4.473583 5.941900 3.802710 47 H 2.673673 8.952941 7.778652 9.068985 8.135473 48 H 2.673173 8.063747 6.705230 8.302587 6.057866 36 37 38 39 40 36 H 0.000000 37 H 1.774221 0.000000 38 H 3.960912 4.799510 0.000000 39 H 3.088126 4.628280 2.395463 0.000000 40 H 4.982371 6.204559 5.991431 4.955607 0.000000 41 H 4.457515 6.227771 4.731076 2.502834 4.297045 42 H 6.206070 6.992125 4.581770 5.345363 4.209204 43 H 6.844021 5.658538 6.594108 8.269781 9.363231 44 H 7.147819 8.297293 3.770115 4.604527 6.606416 45 H 7.954774 6.670084 7.471942 9.246735 11.195561 46 H 5.517057 4.927945 4.347766 5.921804 9.466831 47 H 9.688819 8.464938 8.848766 10.688021 13.299988 48 H 7.825339 7.184554 6.449101 8.001431 11.901373 41 42 43 44 45 41 H 0.000000 42 H 6.126822 0.000000 43 H 10.429693 7.508557 0.000000 44 H 5.510050 4.167957 9.334471 0.000000 45 H 11.600237 9.301023 2.266181 10.379149 0.000000 46 H 8.398703 8.029135 4.774407 7.666108 4.294663 47 H 13.146212 11.264038 4.704523 11.654841 2.461929 48 H 10.444461 10.261930 6.324061 9.339365 4.958848 46 47 48 46 H 0.000000 47 H 4.958690 0.000000 48 H 2.485770 4.300616 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2892391 0.0617201 0.0598269 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3107.3261318167 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : TetraHydroFuran, Eps= 7.425700 Eps(inf)= 1.974025 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-44069.chk" B after Tr= 0.000427 0.000147 -0.000219 Rot= 1.000000 -0.000006 -0.000012 -0.000010 Ang= -0.00 deg. ExpMin= 1.17D-01 ExpMax= 2.19D+04 ExpMxC= 3.30D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 1009 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 1009 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= 41425968. Iteration 1 A*A^-1 deviation from unit magnitude is 4.00D-15 for 610. Iteration 1 A*A^-1 deviation from orthogonality is 2.56D-15 for 1310 824. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 610. Iteration 1 A^-1*A deviation from orthogonality is 2.66D-15 for 2136 1083. Error on total polarization charges = 0.00946 SCF Done: E(RM062X) = -1794.87932446 A.U. after 10 cycles NFock= 10 Conv=0.84D-08 -V/T= 2.0070 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000038377 0.000002556 0.000002784 2 9 0.000002367 -0.000004358 -0.000000384 3 9 0.000002708 0.000001924 0.000001185 4 8 0.000005137 -0.000001894 0.000005481 5 7 0.000026014 0.000020606 0.000031033 6 7 0.000002781 0.000008846 -0.000011791 7 7 -0.000004372 -0.000004325 -0.000002242 8 7 -0.000000310 -0.000005411 0.000004896 9 7 -0.035993088 -0.010302459 0.016852157 10 6 0.000003651 0.000003304 -0.000006343 11 6 0.000000161 0.000000463 -0.000003997 12 6 -0.000005160 -0.000010787 -0.000010602 13 6 -0.000005513 0.000014673 0.000011270 14 6 0.000011941 -0.000000895 -0.000002809 15 6 0.000017955 -0.000007586 -0.000012638 16 6 -0.000002684 0.000006028 0.000000780 17 6 0.000002197 -0.000010868 -0.000003026 18 6 0.000015682 -0.000006800 -0.000044315 19 6 0.000001047 -0.000001488 0.000000220 20 6 0.000000344 0.000003738 0.000000550 21 6 -0.000015461 -0.000013713 -0.000008835 22 6 -0.000013782 0.000006064 0.000028657 23 6 -0.000002448 -0.000000781 -0.000000326 24 6 -0.000100694 -0.000023519 0.000045739 25 6 -0.000000271 -0.000001464 0.000003375 26 6 0.000168628 0.000017744 -0.000007781 27 6 0.000101813 0.000057452 -0.000114701 28 6 -0.000012659 -0.000135085 0.000418990 29 6 -0.000373878 0.000029580 -0.000246023 30 6 0.000900022 0.000256418 -0.000415549 31 6 0.035219427 0.010087062 -0.016491628 32 1 -0.000012508 -0.000000217 -0.000012547 33 1 -0.000000261 0.000003270 -0.000000368 34 1 0.000004014 -0.000004401 0.000002046 35 1 -0.000004271 0.000004339 -0.000004632 36 1 0.000000095 -0.000001130 0.000002082 37 1 0.000003812 0.000001924 -0.000004987 38 1 -0.000007782 0.000000983 -0.000003500 39 1 -0.000000854 0.000002917 0.000000474 40 1 0.000000141 -0.000000269 0.000000094 41 1 -0.000000151 0.000002140 0.000000634 42 1 0.000005191 0.000002975 0.000008213 43 1 0.000002339 -0.000006282 0.000002934 44 1 -0.000000290 0.000001026 0.000005831 45 1 0.000019539 0.000002992 -0.000012887 46 1 0.000013106 0.000005927 -0.000010923 47 1 -0.000009337 -0.000002269 -0.000007301 48 1 -0.000002717 0.000001051 0.000010711 ------------------------------------------------------------------- Cartesian Forces: Max 0.035993088 RMS 0.004788073 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.041057118 RMS 0.002547089 Search for a local minimum. Step number 147 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 63 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 -1 ITU= 0 0 0 -1 0 0 -1 0 -1 -1 0 0 -1 0 -1 0 0 -1 -1 0 Use linear search instead of GDIIS. Skip linear search -- no minimum in search direction. Steepest descent instead of Quadratic search. Steepest descent step scaled to max of 0.05000. Iteration 1 RMS(Cart)= 0.00313919 RMS(Int)= 0.00000014 Iteration 2 RMS(Cart)= 0.00000029 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29787 0.00002 0.00000 0.00002 0.00002 3.29790 R2 3.24215 -0.00004 0.00000 -0.00005 -0.00005 3.24211 R3 2.55464 0.00000 0.00000 0.00000 0.00000 2.55464 R4 2.53214 -0.00000 0.00000 -0.00000 -0.00000 2.53213 R5 2.65868 -0.00000 0.00000 -0.00000 -0.00000 2.65868 R6 1.83933 0.00000 0.00000 0.00000 0.00000 1.83934 R7 2.54913 0.00000 0.00000 0.00000 0.00000 2.54913 R8 2.74124 -0.00000 0.00000 -0.00001 -0.00001 2.74124 R9 2.53555 0.00000 0.00000 0.00000 0.00000 2.53555 R10 2.44881 -0.00002 0.00000 -0.00003 -0.00003 2.44879 R11 2.60883 -0.00002 0.00000 -0.00002 -0.00002 2.60880 R12 2.49834 -0.00000 0.00000 -0.00000 -0.00000 2.49834 R13 2.49887 -0.00000 0.00000 -0.00000 -0.00000 2.49886 R14 2.56131 0.00000 0.00000 0.00000 0.00000 2.56131 R15 2.22104 -0.04106 0.00000 -0.05000 -0.05000 2.17104 R16 2.93983 -0.00000 0.00000 -0.00000 -0.00000 2.93983 R17 2.92471 0.00000 0.00000 0.00000 0.00000 2.92471 R18 2.89469 -0.00000 0.00000 -0.00000 -0.00000 2.89469 R19 2.89269 0.00000 0.00000 0.00000 0.00000 2.89269 R20 2.84858 -0.00000 0.00000 -0.00001 -0.00001 2.84857 R21 2.06947 -0.00000 0.00000 -0.00000 -0.00000 2.06947 R22 2.06506 0.00000 0.00000 0.00000 0.00000 2.06506 R23 2.05967 0.00000 0.00000 0.00000 0.00000 2.05967 R24 2.63333 -0.00000 0.00000 -0.00000 -0.00000 2.63333 R25 2.63704 0.00000 0.00000 0.00000 0.00000 2.63704 R26 2.06065 0.00000 0.00000 0.00000 0.00000 2.06065 R27 2.06426 -0.00000 0.00000 -0.00000 -0.00000 2.06426 R28 2.06364 -0.00000 0.00000 -0.00000 -0.00000 2.06364 R29 2.61507 -0.00000 0.00000 -0.00000 -0.00000 2.61507 R30 2.63055 -0.00000 0.00000 -0.00000 -0.00000 2.63055 R31 2.04781 -0.00000 0.00000 -0.00000 -0.00000 2.04781 R32 2.58573 0.00001 0.00000 0.00002 0.00002 2.58574 R33 2.78756 -0.00008 0.00000 -0.00010 -0.00010 2.78746 R34 2.62053 0.00000 0.00000 0.00000 0.00000 2.62053 R35 2.04592 -0.00000 0.00000 -0.00000 -0.00000 2.04592 R36 2.61807 0.00000 0.00000 0.00000 0.00000 2.61807 R37 2.04693 -0.00000 0.00000 -0.00000 -0.00000 2.04693 R38 2.04313 0.00000 0.00000 0.00000 0.00000 2.04313 R39 2.04065 0.00000 0.00000 0.00001 0.00001 2.04065 R40 2.64778 0.00013 0.00000 0.00015 0.00015 2.64793 R41 2.64690 0.00012 0.00000 0.00015 0.00015 2.64704 R42 2.04175 -0.00000 0.00000 -0.00000 -0.00000 2.04175 R43 2.61880 -0.00016 0.00000 -0.00019 -0.00019 2.61861 R44 2.04954 -0.00001 0.00000 -0.00002 -0.00002 2.04952 R45 2.62082 -0.00015 0.00000 -0.00019 -0.00019 2.62063 R46 2.04768 -0.00001 0.00000 -0.00001 -0.00001 2.04767 R47 2.64560 0.00030 0.00000 0.00037 0.00037 2.64597 R48 2.04868 -0.00001 0.00000 -0.00001 -0.00001 2.04867 R49 2.64361 0.00031 0.00000 0.00038 0.00038 2.64399 R50 2.04887 -0.00001 0.00000 -0.00001 -0.00001 2.04885 R51 2.71824 -0.00088 0.00000 -0.00107 -0.00107 2.71716 A1 1.56069 0.00000 0.00000 0.00001 0.00001 1.56070 A2 1.87645 -0.00000 0.00000 -0.00000 -0.00000 1.87645 A3 2.09763 -0.00000 0.00000 -0.00000 -0.00000 2.09762 A4 1.91307 0.00000 0.00000 0.00000 0.00000 1.91307 A5 2.26405 0.00000 0.00000 0.00000 0.00000 2.26405 A6 1.95078 -0.00002 0.00000 -0.00003 -0.00003 1.95076 A7 1.79293 -0.00000 0.00000 -0.00000 -0.00000 1.79293 A8 1.79177 0.00000 0.00000 0.00000 0.00000 1.79177 A9 1.87138 -0.00000 0.00000 -0.00000 -0.00000 1.87138 A10 1.90147 -0.00000 0.00000 -0.00000 -0.00000 1.90146 A11 1.92968 0.00000 0.00000 0.00000 0.00000 1.92969 A12 1.92139 0.00000 0.00000 0.00000 0.00000 1.92140 A13 1.91072 -0.00000 0.00000 -0.00000 -0.00000 1.91072 A14 1.92839 0.00000 0.00000 0.00000 0.00000 1.92839 A15 1.94036 0.00000 0.00000 0.00000 0.00000 1.94036 A16 1.94836 -0.00000 0.00000 -0.00000 -0.00000 1.94836 A17 1.85795 0.00000 0.00000 0.00000 0.00000 1.85795 A18 1.92054 -0.00000 0.00000 -0.00000 -0.00000 1.92053 A19 1.91222 -0.00000 0.00000 -0.00000 -0.00000 1.91222 A20 1.88229 0.00000 0.00000 0.00000 0.00000 1.88229 A21 1.92776 -0.00000 0.00000 -0.00000 -0.00000 1.92776 A22 1.89945 -0.00000 0.00000 -0.00000 -0.00000 1.89944 A23 1.87786 0.00000 0.00000 0.00000 0.00000 1.87787 A24 1.89342 0.00000 0.00000 0.00000 0.00000 1.89342 A25 1.95312 0.00000 0.00000 0.00000 0.00000 1.95312 A26 1.91164 -0.00000 0.00000 -0.00000 -0.00000 1.91164 A27 2.13272 -0.00000 0.00000 -0.00000 -0.00000 2.13272 A28 2.11511 0.00000 0.00000 0.00000 0.00000 2.11512 A29 2.03535 0.00000 0.00000 0.00000 0.00000 2.03535 A30 1.91672 0.00000 0.00000 0.00000 0.00000 1.91672 A31 1.92916 -0.00000 0.00000 -0.00000 -0.00000 1.92916 A32 1.91892 0.00000 0.00000 0.00000 0.00000 1.91893 A33 1.90343 0.00000 0.00000 0.00000 0.00000 1.90343 A34 1.89925 0.00000 0.00000 0.00000 0.00000 1.89925 A35 1.89592 0.00000 0.00000 0.00000 0.00000 1.89592 A36 1.98864 0.00001 0.00000 0.00001 0.00001 1.98865 A37 2.11413 0.00000 0.00000 0.00000 0.00000 2.11413 A38 2.18042 -0.00001 0.00000 -0.00001 -0.00001 2.18041 A39 2.07461 -0.00000 0.00000 -0.00000 -0.00000 2.07461 A40 2.04853 0.00000 0.00000 0.00000 0.00000 2.04853 A41 2.16002 -0.00000 0.00000 -0.00000 -0.00000 2.16002 A42 2.12733 -0.00000 0.00000 -0.00000 -0.00000 2.12733 A43 2.06258 0.00000 0.00000 0.00000 0.00000 2.06258 A44 2.09324 0.00000 0.00000 0.00000 0.00000 2.09324 A45 2.00319 0.00003 0.00000 0.00004 0.00004 2.00323 A46 2.07571 -0.00002 0.00000 -0.00003 -0.00003 2.07568 A47 2.20427 -0.00001 0.00000 -0.00001 -0.00001 2.20425 A48 2.04234 -0.00000 0.00000 -0.00000 -0.00000 2.04234 A49 2.11490 0.00000 0.00000 0.00000 0.00000 2.11491 A50 2.12594 0.00000 0.00000 0.00000 0.00000 2.12594 A51 2.06721 -0.00000 0.00000 -0.00000 -0.00000 2.06721 A52 2.12494 -0.00000 0.00000 -0.00000 -0.00000 2.12494 A53 2.09104 0.00000 0.00000 0.00000 0.00000 2.09104 A54 1.92545 -0.00000 0.00000 -0.00000 -0.00000 1.92545 A55 2.13947 0.00000 0.00000 0.00000 0.00000 2.13948 A56 2.21824 0.00000 0.00000 0.00000 0.00000 2.21824 A57 1.92145 -0.00002 0.00000 -0.00002 -0.00002 1.92142 A58 2.10986 0.00001 0.00000 0.00001 0.00001 2.10987 A59 2.25184 0.00001 0.00000 0.00002 0.00002 2.25185 A60 2.06681 -0.00000 0.00000 -0.00000 -0.00000 2.06681 A61 2.08225 -0.00000 0.00000 -0.00000 -0.00000 2.08225 A62 2.13413 0.00000 0.00000 0.00000 0.00000 2.13413 A63 2.11853 -0.00004 0.00000 -0.00004 -0.00004 2.11849 A64 2.08481 -0.00006 0.00000 -0.00007 -0.00007 2.08474 A65 2.07984 0.00009 0.00000 0.00011 0.00011 2.07995 A66 2.00136 0.00000 0.00000 0.00000 0.00000 2.00136 A67 2.12467 -0.00000 0.00000 -0.00000 -0.00000 2.12467 A68 2.15715 0.00000 0.00000 0.00000 0.00000 2.15715 A69 2.10630 0.00001 0.00000 0.00001 0.00001 2.10632 A70 2.09970 0.00001 0.00000 0.00002 0.00002 2.09971 A71 2.07712 -0.00002 0.00000 -0.00003 -0.00003 2.07709 A72 2.10536 0.00001 0.00000 0.00001 0.00001 2.10537 A73 2.07628 0.00001 0.00000 0.00001 0.00001 2.07629 A74 2.10155 -0.00002 0.00000 -0.00003 -0.00003 2.10152 A75 2.08715 -0.00009 0.00000 -0.00011 -0.00011 2.08704 A76 2.10296 0.00004 0.00000 0.00005 0.00005 2.10302 A77 2.09305 0.00005 0.00000 0.00006 0.00006 2.09311 A78 2.08784 -0.00009 0.00000 -0.00011 -0.00011 2.08773 A79 2.10325 0.00005 0.00000 0.00005 0.00005 2.10331 A80 2.09209 0.00005 0.00000 0.00006 0.00006 2.09215 A81 2.09985 0.00007 0.00000 0.00009 0.00009 2.09993 A82 2.09103 -0.00004 0.00000 -0.00005 -0.00005 2.09099 A83 2.09230 -0.00003 0.00000 -0.00004 -0.00004 2.09226 A84 3.14138 -0.00000 0.00000 -0.00000 -0.00000 3.14138 A85 3.14156 -0.00000 0.00000 -0.00000 -0.00000 3.14156 D1 0.00636 -0.00000 0.00000 -0.00000 -0.00000 0.00636 D2 -3.13714 0.00000 0.00000 0.00000 0.00000 -3.13714 D3 -0.00627 0.00000 0.00000 0.00000 0.00000 -0.00627 D4 3.12705 -0.00000 0.00000 -0.00000 -0.00000 3.12705 D5 -2.89423 -0.00001 0.00000 -0.00001 -0.00001 -2.89424 D6 -0.81526 -0.00000 0.00000 -0.00001 -0.00001 -0.81527 D7 1.30710 -0.00000 0.00000 -0.00000 -0.00000 1.30710 D8 3.02967 -0.00001 0.00000 -0.00001 -0.00001 3.02966 D9 0.01420 0.00000 0.00000 0.00000 0.00000 0.01421 D10 -1.02150 0.00001 0.00000 0.00001 0.00001 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0.00000 0.00000 -0.00741 D85 0.00529 -0.00000 0.00000 -0.00000 -0.00000 0.00529 D86 -3.12717 0.00000 0.00000 0.00000 0.00000 -3.12716 D87 3.13948 -0.00001 0.00000 -0.00001 -0.00001 3.13948 D88 0.00703 -0.00000 0.00000 -0.00001 -0.00001 0.00702 D89 -2.96497 0.00001 0.00000 0.00001 0.00001 -2.96496 D90 0.17662 0.00001 0.00000 0.00001 0.00001 0.17663 D91 0.18430 0.00001 0.00000 0.00001 0.00001 0.18431 D92 -2.95730 0.00001 0.00000 0.00002 0.00002 -2.95728 D93 3.14091 -0.00000 0.00000 -0.00000 -0.00000 3.14090 D94 -0.00131 0.00000 0.00000 0.00000 0.00000 -0.00131 D95 -0.00253 -0.00000 0.00000 -0.00000 -0.00000 -0.00253 D96 3.13844 0.00000 0.00000 0.00000 0.00000 3.13844 D97 3.14018 -0.00000 0.00000 -0.00000 -0.00000 3.14018 D98 -0.00079 -0.00000 0.00000 -0.00000 -0.00000 -0.00079 D99 -0.00169 -0.00000 0.00000 -0.00000 -0.00000 -0.00169 D100 3.14052 -0.00000 0.00000 -0.00000 -0.00000 3.14052 D101 -3.13370 0.00000 0.00000 0.00000 0.00000 -3.13370 D102 0.02074 0.00000 0.00000 0.00000 0.00000 0.02075 D103 0.00789 0.00000 0.00000 0.00000 0.00000 0.00789 D104 -3.12085 0.00000 0.00000 0.00000 0.00000 -3.12085 D105 3.13532 -0.00000 0.00000 -0.00000 -0.00000 3.13532 D106 -0.00363 -0.00000 0.00000 -0.00000 -0.00000 -0.00363 D107 -0.00627 -0.00000 0.00000 -0.00000 -0.00000 -0.00627 D108 3.13796 0.00000 0.00000 0.00000 0.00000 3.13796 D109 -0.00425 0.00000 0.00000 0.00000 0.00000 -0.00424 D110 -3.13947 0.00000 0.00000 0.00000 0.00000 -3.13947 D111 3.12466 0.00000 0.00000 0.00000 0.00000 3.12466 D112 -0.01057 0.00000 0.00000 0.00000 0.00000 -0.01057 D113 0.00105 0.00000 0.00000 0.00000 0.00000 0.00105 D114 -3.13899 0.00000 0.00000 0.00000 0.00000 -3.13898 D115 3.13997 -0.00000 0.00000 -0.00000 -0.00000 3.13996 D116 -0.00007 0.00000 0.00000 0.00000 0.00000 -0.00007 D117 -0.00109 -0.00000 0.00000 -0.00000 -0.00000 -0.00109 D118 -3.13962 -0.00000 0.00000 -0.00000 -0.00000 -3.13962 D119 3.13417 -0.00000 0.00000 -0.00000 -0.00000 3.13417 D120 -0.00436 -0.00000 0.00000 -0.00000 -0.00000 -0.00436 D121 0.00268 -0.00000 0.00000 -0.00000 -0.00000 0.00268 D122 3.14121 0.00000 0.00000 0.00000 0.00000 3.14121 D123 -3.14046 -0.00000 0.00000 -0.00000 -0.00000 -3.14046 D124 -0.00193 0.00000 0.00000 0.00000 0.00000 -0.00193 Item Value Threshold Converged? Maximum Force 0.041057 0.000002 NO RMS Force 0.002547 0.000001 NO Maximum Displacement 0.044432 0.000006 NO RMS Displacement 0.003139 0.000004 NO Predicted change in Energy=-1.967806D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.755266 -1.550377 2.613153 2 9 0 -3.555544 -0.924050 1.740639 3 9 0 -6.938495 -0.986359 -1.491318 4 8 0 -0.783582 0.307266 -1.221855 5 7 0 -2.202502 2.003461 0.786802 6 7 0 1.568958 -1.038292 0.239149 7 7 0 -1.992298 2.743656 -0.321155 8 7 0 -3.827731 3.466168 0.769678 9 7 0 8.686631 0.776311 -1.729921 10 6 0 -1.506353 -0.179744 -0.117399 11 6 0 -0.867279 -1.538865 0.288251 12 6 0 -1.386862 0.832506 1.047256 13 6 0 -2.976145 -0.397444 -0.489884 14 6 0 -0.780182 -2.488247 -0.909356 15 6 0 0.498123 -1.350746 0.898612 16 6 0 -3.934572 -0.764064 0.452904 17 6 0 -3.420147 -0.237417 -1.803109 18 6 0 2.668011 -0.932452 1.067831 19 6 0 -5.269955 -0.968071 0.152686 20 6 0 -4.751852 -0.433110 -2.158080 21 6 0 -3.305792 2.436981 1.415389 22 6 0 2.413908 -1.172350 2.390771 23 6 0 -5.651995 -0.795152 -1.169110 24 6 0 3.972733 -0.574237 0.480302 25 6 0 -2.990730 3.609567 -0.286703 26 6 0 5.155977 -0.655614 1.226453 27 6 0 4.033409 -0.143347 -0.851150 28 6 0 6.372801 -0.306595 0.662791 29 6 0 5.245968 0.206617 -1.425939 30 6 0 6.419199 0.126826 -0.667816 31 6 0 7.679516 0.487861 -1.258322 32 1 0 -1.520027 -1.972501 1.053211 33 1 0 -0.342207 1.141970 1.131530 34 1 0 -1.717542 0.404516 1.993525 35 1 0 -0.119152 -2.067279 -1.667582 36 1 0 -1.768993 -2.645929 -1.345980 37 1 0 -0.381386 -3.453761 -0.591123 38 1 0 -1.021783 1.243849 -1.337847 39 1 0 -2.694184 0.039214 -2.558595 40 1 0 -5.980428 -1.248342 0.920032 41 1 0 -5.093779 -0.309883 -3.178474 42 1 0 -3.675246 1.981667 2.323762 43 1 0 3.092703 -1.141087 3.230040 44 1 0 -3.111448 4.368271 -1.046419 45 1 0 5.132770 -1.005224 2.252858 46 1 0 3.116769 -0.084942 -1.426046 47 1 0 7.286652 -0.372597 1.242286 48 1 0 5.290399 0.542186 -2.455950 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.442595 0.000000 3 F 8.738350 4.679079 0.000000 4 O 4.530583 4.239845 6.295160 0.000000 5 N 4.971289 3.363161 6.046362 2.987493 0.000000 6 N 2.561292 5.341165 8.681818 3.078880 4.876074 7 N 5.882005 4.488519 6.304535 2.865004 1.348942 8 N 7.040453 4.504539 5.883362 4.817853 2.186590 9 N 9.337147 12.837713 15.726045 9.495423 11.243353 10 C 3.801245 2.864521 5.660958 1.406912 2.463450 11 C 2.835128 3.116761 6.350732 2.386552 3.818305 12 C 3.566353 2.875666 6.369714 2.405969 1.450600 13 C 4.988138 2.363948 4.129154 2.416554 2.827154 14 C 3.955410 4.143890 6.365467 2.812928 5.007534 15 C 1.745171 4.162127 7.819709 2.981301 4.307735 16 C 5.222982 1.351858 3.585104 3.725762 3.281882 17 C 6.217822 3.612195 3.610665 2.754272 3.634810 18 C 2.535437 6.259823 9.941685 4.323547 5.693896 19 C 6.534238 2.337250 2.342458 4.862447 4.317566 20 C 7.371655 4.107577 2.352034 4.143892 4.594388 21 C 5.816000 3.385955 5.776221 4.225196 1.341756 22 C 1.715649 6.009882 10.127816 5.046214 5.828356 23 C 7.478561 3.588644 1.339948 4.991949 4.853539 24 C 3.981707 7.641059 11.095586 5.128052 6.698656 25 C 7.004761 4.998282 6.177255 4.080588 2.086455 26 C 4.699978 8.730810 12.400481 6.496130 7.836528 27 C 4.972659 8.057237 11.022847 4.852203 6.795458 28 C 6.075162 10.005750 13.501587 7.425802 8.881866 29 C 6.290285 9.421902 12.242900 6.033842 7.975247 30 C 6.757063 10.315062 13.429271 7.226311 8.942673 31 C 8.190724 11.713831 14.694008 8.465103 10.204599 32 H 2.790800 2.390635 6.066869 3.303880 4.042898 33 H 3.263186 3.868461 7.410812 2.535738 2.078870 34 H 3.212526 2.281950 6.429387 3.349688 2.061066 35 H 4.399600 4.973101 6.906729 2.505715 5.189921 36 H 4.821499 3.960284 5.431303 3.115735 5.133568 37 H 3.896438 4.681007 7.063576 3.834698 5.915777 38 H 5.155192 4.538371 6.324940 0.973335 2.546613 39 H 6.416579 4.489236 4.495004 2.347152 3.910461 40 H 6.951795 2.580430 2.607899 5.832221 4.986452 41 H 8.324247 5.190476 2.589806 4.773576 5.425354 42 H 5.673493 2.966068 5.832050 4.872037 2.128779 43 H 2.451873 6.816496 11.087836 6.078050 6.625465 44 H 7.960800 5.997798 6.596688 4.684175 3.127173 45 H 4.426008 8.703779 12.638618 6.985663 8.062736 46 H 4.902991 7.433153 10.095798 3.925335 6.128031 47 H 6.776831 10.867643 14.498417 8.465393 9.792709 48 H 7.116323 9.900097 12.361748 6.202533 8.294234 6 7 8 9 10 6 N 0.000000 7 N 5.224903 0.000000 8 N 7.049530 2.254053 0.000000 9 N 7.604688 10.949638 13.041954 0.000000 10 C 3.212751 2.970509 4.412298 10.363937 0.000000 11 C 2.487616 4.469567 5.834930 10.035450 1.555692 12 C 3.590236 2.427261 3.601537 10.449455 1.547691 13 C 4.647595 3.295896 4.152011 11.787100 1.531805 14 C 2.989965 5.402593 6.896504 10.047448 2.546313 15 C 1.295842 4.945114 6.475515 8.859188 2.534058 16 C 5.514502 4.083588 4.243421 12.900862 2.561820 17 C 5.450082 3.622394 4.527903 12.149365 2.550991 18 C 1.380519 6.096025 7.850568 6.853545 4.404163 19 C 6.839820 4.974382 4.703527 14.190608 3.854751 20 C 6.787164 4.591435 4.962876 13.499587 3.842114 21 C 6.101168 2.198840 1.322342 12.508756 3.526282 22 C 2.315467 6.488782 7.943667 7.753994 4.758637 23 C 7.361011 5.160967 5.024509 14.435380 4.321015 24 C 2.460007 6.872579 8.789530 5.378652 5.525690 25 C 6.532218 1.322065 1.355387 12.102519 4.073195 26 C 3.740042 8.065231 9.894682 4.822455 6.813151 27 C 2.839577 6.702598 8.800750 4.823949 5.588262 28 C 4.877679 8.958072 10.876397 3.500224 7.918703 29 C 4.224064 7.749168 9.888246 3.500731 6.888787 30 C 5.070002 8.815966 10.872772 2.586725 7.950555 31 C 6.473831 9.975514 12.058185 1.148864 9.280496 32 H 3.328254 4.934983 5.914813 10.930584 2.141143 33 H 3.033552 2.720017 4.204962 9.478477 2.159164 34 H 3.995074 3.302243 3.914641 11.056631 2.200446 35 H 2.746662 5.335414 7.093154 9.253740 2.808947 36 H 4.029770 5.490697 6.787646 11.008143 2.767753 37 H 3.213671 6.409048 7.849490 10.070715 3.494160 38 H 3.795659 2.055476 4.153758 9.727570 1.936729 39 H 5.211791 3.579496 4.909822 11.434725 2.723660 40 H 7.582938 5.777696 5.184912 15.041412 4.715454 41 H 7.523482 5.206491 5.607971 13.898842 4.717705 42 H 6.400582 3.226225 2.154570 13.065268 3.916001 43 H 3.358243 7.318432 8.670213 7.718138 5.768955 44 H 7.265660 2.101875 2.150595 12.351680 4.911604 45 H 4.093516 8.452587 10.123425 5.627283 7.097710 46 H 2.465252 5.943426 8.102941 5.644241 4.805705 47 H 5.843069 9.912330 11.768134 3.480509 8.899599 48 H 4.859073 7.901992 10.104189 3.480851 7.223977 11 12 13 14 15 11 C 0.000000 12 C 2.543512 0.000000 13 C 2.521042 2.530098 0.000000 14 C 1.530743 3.901768 3.060991 0.000000 15 C 1.507400 2.888226 3.860990 2.489322 0.000000 16 C 3.167919 3.064819 1.393499 3.844312 4.493511 17 C 3.547491 3.661088 1.395460 3.582520 4.887908 18 C 3.670661 4.422385 5.879558 4.268466 2.216307 19 C 4.441592 4.372727 2.449505 4.857667 5.828686 20 C 4.721985 4.816547 2.436655 4.642959 6.143913 21 C 4.798347 2.528271 3.431136 6.003417 5.392930 22 C 3.914219 4.502259 6.160465 4.777514 2.434870 23 C 5.056730 5.074733 2.789211 5.164166 6.512152 24 C 4.938938 5.570064 7.018506 5.308935 3.584810 25 C 5.598747 3.473314 4.012186 6.515946 6.179140 26 C 6.159543 6.712328 8.315279 6.569491 4.720835 27 C 5.221345 5.825424 7.023455 5.354680 4.125254 28 C 7.353742 7.852243 9.420175 7.641755 5.971406 29 C 6.584599 7.106536 8.297242 6.621453 5.510984 30 C 7.535340 8.023343 9.411642 7.663422 6.300480 31 C 8.918925 9.361286 10.719952 8.974714 7.720443 32 H 1.095119 2.808173 2.642390 2.159870 2.117407 33 H 2.858968 1.092783 3.454911 4.187543 2.640840 34 H 2.721698 1.089932 2.897334 4.203980 3.031328 35 H 2.159676 4.169674 3.512511 1.090450 2.734923 36 H 2.170113 4.239470 2.691802 1.092360 3.443184 37 H 2.162456 4.697589 4.010498 1.092029 2.723145 38 H 3.226696 2.447693 2.689315 3.764375 3.747504 39 H 3.732620 3.916703 2.133012 3.573717 4.906638 40 H 5.160217 5.044498 3.426019 5.650361 6.479396 41 H 5.602846 5.736120 3.423530 5.338659 6.998243 42 H 4.941876 2.861249 3.750403 6.230136 5.527481 43 H 4.949122 5.359675 7.156938 5.826550 3.494475 44 H 6.458475 4.456378 4.800009 7.243303 7.036995 45 H 6.336011 6.880140 8.581756 6.867457 4.840797 46 H 4.574423 5.219350 6.172330 4.607502 3.723385 47 H 8.291981 8.759004 10.407979 8.612743 6.867241 48 H 7.055382 7.546028 8.548922 6.958982 6.148348 16 17 18 19 20 16 C 0.000000 17 C 2.373096 0.000000 18 C 6.633294 6.766908 0.000000 19 C 1.383834 2.789405 7.990623 0.000000 20 C 2.755851 1.392027 8.106184 2.427809 0.000000 21 C 3.401239 4.186193 6.867328 4.128769 4.806057 22 C 6.650205 7.245615 1.368316 8.005780 8.519780 23 C 2.362507 2.386246 8.616569 1.386723 1.385422 24 C 7.909630 7.744811 1.475062 9.256874 9.115885 25 C 4.535031 4.157304 7.381466 5.132514 4.790286 26 C 9.124046 9.105111 2.508341 10.485736 10.472328 27 C 8.097812 7.514691 2.483845 9.393638 8.886666 28 C 10.319654 10.098875 3.779050 11.672683 11.477422 29 C 9.420965 8.685677 3.763273 10.698438 10.044983 30 C 10.452285 9.911322 4.266844 11.768957 11.283918 31 C 11.806043 11.136667 5.704688 13.107230 12.497867 32 H 2.765993 3.844417 4.315273 3.985196 4.809035 33 H 4.122934 4.470854 3.656323 5.449139 5.722533 34 H 2.941822 4.210152 4.677335 4.229932 5.210037 35 H 4.555465 3.776683 4.066766 5.572469 4.936904 36 H 3.386315 2.955707 5.333806 4.161484 3.801779 37 H 4.577073 4.587794 4.290448 5.534439 5.539013 38 H 3.965203 2.857056 4.913059 5.016098 4.171138 39 H 3.354541 1.083655 6.545856 3.873018 2.148838 40 H 2.153662 3.872016 8.655468 1.082655 3.413030 41 H 3.838873 2.167469 8.869277 3.400129 1.083191 42 H 3.332627 4.692599 7.092698 3.994699 5.203570 43 H 7.565529 8.280485 2.213378 8.912581 9.543067 44 H 5.409840 4.677632 8.122183 5.879928 5.194226 45 H 9.247415 9.496989 2.735804 10.612671 10.839255 46 H 7.328920 6.549557 2.671905 8.579595 7.910265 47 H 11.255764 11.132307 4.655719 12.617852 12.509666 48 H 9.760523 8.769698 4.633412 10.982119 10.093896 21 22 23 24 25 21 C 0.000000 22 C 6.833272 0.000000 23 C 4.757204 8.824615 0.000000 24 C 7.932133 2.537236 9.767536 0.000000 25 C 2.090775 7.697124 5.221353 8.159799 0.000000 26 C 9.011180 3.023507 11.071154 1.401224 9.319347 27 C 8.103033 3.767184 9.712518 1.400754 7.983827 28 C 10.088050 4.405482 12.173343 2.421830 10.193801 29 C 9.283332 4.948675 10.946922 2.421696 8.984493 30 C 10.210387 5.204341 12.116727 2.791928 10.040991 31 C 11.472784 6.618067 13.393404 4.229788 11.159894 32 H 4.771127 4.231449 4.837150 5.696822 5.926029 33 H 3.246608 3.812864 6.102397 4.689155 3.887814 34 H 2.643424 4.439954 5.188583 5.968838 4.134344 35 H 6.320422 4.866982 5.699048 4.856552 6.509944 36 H 5.985221 5.799259 4.305156 6.371392 6.461109 37 H 6.875978 4.680832 5.931408 5.328973 7.536043 38 H 3.771016 5.616457 5.062100 5.617499 3.252426 39 H 4.681442 7.215034 3.372757 7.352482 4.242270 40 H 4.580465 8.522542 2.162814 9.985649 5.830419 41 H 5.643202 9.387529 2.141176 9.780499 5.305397 42 H 1.081180 6.857851 4.880412 8.271794 3.151690 43 H 7.552236 1.079867 9.794996 2.942249 8.482002 44 H 3.134988 8.546479 5.755899 8.771823 1.080450 45 H 9.152019 2.727483 11.316588 2.161802 9.681783 46 H 7.462113 4.030454 8.801229 2.146217 7.228350 47 H 10.960089 5.069739 13.168218 3.406367 11.127444 48 H 9.616236 5.891055 11.098667 3.406497 9.093489 26 27 28 29 30 26 C 0.000000 27 C 2.416404 0.000000 28 C 1.385709 2.791312 0.000000 29 C 2.790469 1.386779 2.428154 0.000000 30 C 2.407529 2.408028 1.400187 1.399138 0.000000 31 C 3.721544 3.722676 2.455472 2.455474 1.437860 32 H 6.806852 6.149232 8.076163 7.528176 8.390496 33 H 5.785356 4.972834 6.885447 6.216368 7.069991 34 H 6.996966 6.439391 8.229834 7.760307 8.565419 35 H 6.180228 4.648853 7.118714 5.832110 6.968763 36 H 7.650750 6.338425 8.706115 7.573182 8.671480 37 H 6.464951 5.524207 7.556188 6.764791 7.685989 38 H 6.953295 5.264613 7.815773 6.353606 7.554131 39 H 8.742676 6.943284 9.628453 8.022277 9.307871 40 H 11.156376 10.229126 12.391744 11.560815 12.576291 41 H 11.161559 9.420707 12.092881 10.499929 11.791640 42 H 9.281694 8.603436 10.438305 9.838654 10.690547 43 H 2.916701 4.305407 4.248080 5.303866 5.278870 44 H 9.937589 8.452325 10.711057 9.343971 10.438698 45 H 1.084561 3.403864 2.134027 3.874908 3.386262 46 H 3.394081 1.083580 3.874805 2.149068 3.394967 47 H 2.149447 3.875386 1.084110 3.408710 2.156476 48 H 3.874646 2.150666 3.408602 1.084207 2.155026 31 32 33 34 35 31 C 0.000000 32 H 9.799397 0.000000 33 H 8.395671 3.330665 0.000000 34 H 9.944152 2.563867 1.782812 0.000000 35 H 8.216779 3.061724 4.264278 4.697694 0.000000 36 H 9.955031 2.504318 4.745730 4.523291 1.777706 37 H 8.997760 2.488869 4.908137 4.832393 1.774785 38 H 8.734441 4.038603 2.563207 3.505225 3.447759 39 H 10.464494 4.297766 4.512748 4.670019 3.444127 40 H 13.941079 4.520765 6.127631 4.696438 6.459177 41 H 12.941424 5.783006 6.577344 6.217630 5.488001 42 H 11.999726 4.679179 3.638085 2.535561 6.706013 43 H 6.621006 5.167893 4.627602 5.201568 5.929633 44 H 11.469411 6.866328 4.777151 5.186096 7.124324 45 H 4.587330 6.828945 5.986918 6.998671 6.639314 46 H 4.601619 5.586544 4.473368 5.941683 3.802523 47 H 2.673531 8.952823 7.778539 9.068835 8.135429 48 H 2.673041 8.063484 6.704924 8.302290 6.057563 36 37 38 39 40 36 H 0.000000 37 H 1.774220 0.000000 38 H 3.960904 4.799505 0.000000 39 H 3.088107 4.628267 2.395474 0.000000 40 H 4.982393 6.204574 5.991426 4.955608 0.000000 41 H 4.457504 6.227761 4.731082 2.502834 4.297046 42 H 6.206083 6.992135 4.581771 5.345375 4.209190 43 H 6.844019 5.658536 6.594127 8.269793 9.363191 44 H 7.147791 8.297272 3.770098 4.604512 6.606385 45 H 7.954740 6.670043 7.471949 9.246736 11.195477 46 H 5.516859 4.927791 4.347537 5.921592 9.466603 47 H 9.688749 8.464854 8.848733 10.688001 13.299856 48 H 7.825032 7.184310 6.448731 8.001067 11.901041 41 42 43 44 45 41 H 0.000000 42 H 6.126830 0.000000 43 H 10.429690 7.508533 0.000000 44 H 5.510029 4.167957 9.334485 0.000000 45 H 11.600223 9.300951 2.266102 10.379152 0.000000 46 H 8.398494 8.028911 4.774428 7.665892 4.294824 47 H 13.146182 11.263896 4.704354 11.654805 2.461844 48 H 10.444099 10.261605 6.324062 9.338989 4.959052 46 47 48 46 H 0.000000 47 H 4.958898 0.000000 48 H 2.485691 4.301023 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2893857 0.0617676 0.0598745 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3108.2044290223 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : TetraHydroFuran, Eps= 7.425700 Eps(inf)= 1.974025 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-44069.chk" B after Tr= -0.000429 -0.000141 0.000225 Rot= 1.000000 0.000005 0.000012 0.000010 Ang= 0.00 deg. ExpMin= 1.17D-01 ExpMax= 2.19D+04 ExpMxC= 3.30D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 1009 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 1009 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= 41403675. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 620. Iteration 1 A*A^-1 deviation from orthogonality is 2.33D-15 for 2415 913. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 620. Iteration 1 A^-1*A deviation from orthogonality is 2.77D-15 for 1623 869. Error on total polarization charges = 0.00945 SCF Done: E(RM062X) = -1794.87981416 A.U. after 10 cycles NFock= 10 Conv=0.79D-08 -V/T= 2.0070 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000020032 -0.000010923 -0.000005723 2 9 0.000000090 -0.000004167 -0.000000848 3 9 -0.000001989 0.000001336 -0.000000070 4 8 0.000001786 0.000003857 0.000000582 5 7 0.000023252 0.000023258 0.000029644 6 7 -0.000002006 -0.000001995 0.000004419 7 7 -0.000006375 -0.000003835 0.000000717 8 7 -0.000002515 -0.000001498 0.000002654 9 7 0.020418061 0.005850574 -0.009563051 10 6 0.000005191 -0.000003657 -0.000004251 11 6 0.000003877 0.000001096 -0.000001617 12 6 -0.000001754 -0.000014363 -0.000009263 13 6 -0.000004551 0.000017979 0.000009513 14 6 0.000007103 0.000002570 -0.000002213 15 6 -0.000014264 -0.000017401 0.000021645 16 6 -0.000000629 0.000005860 0.000001388 17 6 0.000001885 -0.000010944 -0.000001513 18 6 -0.000004018 -0.000016630 0.000021418 19 6 -0.000000172 -0.000001673 -0.000000344 20 6 -0.000001210 0.000003094 0.000000905 21 6 -0.000011232 -0.000015769 -0.000010244 22 6 0.000002934 0.000019610 -0.000014776 23 6 0.000001575 -0.000000149 0.000000273 24 6 0.000056068 0.000016308 -0.000029273 25 6 -0.000001699 -0.000000817 0.000004111 26 6 -0.000093525 -0.000023257 -0.000001641 27 6 -0.000059736 -0.000018175 0.000067774 28 6 0.000006938 0.000079756 -0.000238989 29 6 0.000211457 -0.000012215 0.000138874 30 6 -0.000510719 -0.000144824 0.000234021 31 6 -0.019980404 -0.005719566 0.009356567 32 1 -0.000013817 -0.000000341 -0.000012994 33 1 -0.000000851 0.000000845 -0.000000271 34 1 0.000005615 -0.000004638 0.000001245 35 1 -0.000003766 0.000003981 -0.000003949 36 1 -0.000001357 -0.000002933 -0.000000682 37 1 0.000004284 0.000002064 -0.000004226 38 1 -0.000006912 -0.000001959 -0.000003140 39 1 -0.000000199 0.000003083 0.000001024 40 1 -0.000000027 -0.000000338 0.000000021 41 1 -0.000000500 0.000002091 0.000000461 42 1 0.000005457 0.000002704 0.000007891 43 1 0.000000671 -0.000004592 -0.000005074 44 1 -0.000000426 0.000001168 0.000005861 45 1 -0.000010333 -0.000006918 0.000003591 46 1 -0.000007816 -0.000001130 0.000004996 47 1 0.000006077 -0.000002488 0.000000609 48 1 0.000000514 0.000005962 -0.000006053 ------------------------------------------------------------------- Cartesian Forces: Max 0.020418061 RMS 0.002716395 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.023292719 RMS 0.001445029 Search for a local minimum. Step number 148 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 63 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= -1 0 0 0 -1 0 0 -1 0 -1 -1 0 0 -1 0 -1 0 0 -1 -1 Use linear search instead of GDIIS. Skip linear search -- no minimum in search direction. Steepest descent instead of Quadratic search. Steepest descent step scaled to max of 0.05000. Iteration 1 RMS(Cart)= 0.00313675 RMS(Int)= 0.00000013 Iteration 2 RMS(Cart)= 0.00000035 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29790 -0.00001 0.00000 -0.00003 -0.00003 3.29787 R2 3.24211 0.00002 0.00000 0.00005 0.00005 3.24215 R3 2.55464 -0.00000 0.00000 -0.00000 -0.00000 2.55464 R4 2.53213 0.00000 0.00000 0.00000 0.00000 2.53214 R5 2.65868 0.00000 0.00000 0.00000 0.00000 2.65868 R6 1.83934 -0.00000 0.00000 -0.00000 -0.00000 1.83933 R7 2.54913 -0.00000 0.00000 -0.00000 -0.00000 2.54913 R8 2.74124 0.00000 0.00000 0.00001 0.00001 2.74124 R9 2.53555 -0.00000 0.00000 -0.00000 -0.00000 2.53555 R10 2.44879 0.00001 0.00000 0.00003 0.00003 2.44882 R11 2.60880 0.00001 0.00000 0.00002 0.00002 2.60883 R12 2.49834 0.00000 0.00000 0.00000 0.00000 2.49834 R13 2.49886 0.00000 0.00000 0.00000 0.00000 2.49887 R14 2.56131 -0.00000 0.00000 -0.00000 -0.00000 2.56131 R15 2.17104 0.02329 0.00000 0.05000 0.05000 2.22104 R16 2.93983 0.00000 0.00000 0.00000 0.00000 2.93983 R17 2.92471 -0.00000 0.00000 -0.00000 -0.00000 2.92471 R18 2.89469 0.00000 0.00000 0.00000 0.00000 2.89469 R19 2.89269 -0.00000 0.00000 -0.00000 -0.00000 2.89269 R20 2.84857 0.00000 0.00000 0.00001 0.00001 2.84858 R21 2.06947 0.00000 0.00000 0.00000 0.00000 2.06948 R22 2.06506 -0.00000 0.00000 -0.00000 -0.00000 2.06506 R23 2.05967 -0.00000 0.00000 -0.00000 -0.00000 2.05967 R24 2.63333 0.00000 0.00000 0.00000 0.00000 2.63333 R25 2.63704 -0.00000 0.00000 -0.00000 -0.00000 2.63704 R26 2.06065 -0.00000 0.00000 -0.00000 -0.00000 2.06065 R27 2.06426 0.00000 0.00000 0.00000 0.00000 2.06426 R28 2.06364 0.00000 0.00000 0.00000 0.00000 2.06364 R29 2.61507 0.00000 0.00000 0.00000 0.00000 2.61507 R30 2.63055 0.00000 0.00000 0.00000 0.00000 2.63055 R31 2.04781 0.00000 0.00000 0.00000 0.00000 2.04781 R32 2.58574 -0.00001 0.00000 -0.00002 -0.00002 2.58573 R33 2.78746 0.00004 0.00000 0.00010 0.00010 2.78756 R34 2.62053 -0.00000 0.00000 -0.00000 -0.00000 2.62053 R35 2.04592 0.00000 0.00000 0.00000 0.00000 2.04592 R36 2.61807 -0.00000 0.00000 -0.00000 -0.00000 2.61807 R37 2.04693 0.00000 0.00000 0.00000 0.00000 2.04693 R38 2.04313 -0.00000 0.00000 -0.00000 -0.00000 2.04313 R39 2.04065 -0.00000 0.00000 -0.00001 -0.00001 2.04065 R40 2.64793 -0.00007 0.00000 -0.00015 -0.00015 2.64778 R41 2.64704 -0.00007 0.00000 -0.00015 -0.00015 2.64690 R42 2.04175 0.00000 0.00000 0.00000 0.00000 2.04175 R43 2.61861 0.00009 0.00000 0.00019 0.00019 2.61880 R44 2.04952 0.00001 0.00000 0.00002 0.00002 2.04954 R45 2.62063 0.00009 0.00000 0.00019 0.00019 2.62082 R46 2.04767 0.00000 0.00000 0.00001 0.00001 2.04768 R47 2.64597 -0.00017 0.00000 -0.00037 -0.00037 2.64560 R48 2.04867 0.00001 0.00000 0.00001 0.00001 2.04868 R49 2.64399 -0.00018 0.00000 -0.00038 -0.00038 2.64361 R50 2.04885 0.00001 0.00000 0.00001 0.00001 2.04887 R51 2.71716 0.00050 0.00000 0.00107 0.00107 2.71824 A1 1.56070 -0.00000 0.00000 -0.00001 -0.00001 1.56069 A2 1.87645 -0.00000 0.00000 -0.00000 -0.00000 1.87644 A3 2.09762 0.00000 0.00000 0.00000 0.00000 2.09763 A4 1.91307 -0.00000 0.00000 -0.00000 -0.00000 1.91307 A5 2.26405 -0.00000 0.00000 -0.00000 -0.00000 2.26405 A6 1.95076 0.00001 0.00000 0.00003 0.00003 1.95078 A7 1.79293 0.00000 0.00000 0.00000 0.00000 1.79293 A8 1.79177 -0.00000 0.00000 -0.00000 -0.00000 1.79177 A9 1.87138 0.00000 0.00000 0.00000 0.00000 1.87138 A10 1.90146 0.00000 0.00000 0.00000 0.00000 1.90146 A11 1.92969 -0.00000 0.00000 -0.00000 -0.00000 1.92968 A12 1.92140 -0.00000 0.00000 -0.00000 -0.00000 1.92139 A13 1.91072 0.00000 0.00000 0.00000 0.00000 1.91072 A14 1.92839 0.00000 0.00000 0.00000 0.00000 1.92839 A15 1.94036 -0.00000 0.00000 -0.00000 -0.00000 1.94036 A16 1.94836 0.00000 0.00000 0.00000 0.00000 1.94836 A17 1.85795 -0.00000 0.00000 -0.00000 -0.00000 1.85795 A18 1.92053 0.00000 0.00000 0.00000 0.00000 1.92054 A19 1.91222 -0.00000 0.00000 -0.00000 -0.00000 1.91222 A20 1.88229 -0.00000 0.00000 -0.00000 -0.00000 1.88229 A21 1.92776 0.00000 0.00000 0.00000 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Maximum Force 0.023293 0.000002 NO RMS Force 0.001445 0.000001 NO Maximum Displacement 0.044386 0.000006 NO RMS Displacement 0.003137 0.000004 NO Predicted change in Energy=-7.325822D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.754464 -1.550587 2.613438 2 9 0 -3.556244 -0.923980 1.740675 3 9 0 -6.939013 -0.986180 -1.491475 4 8 0 -0.784043 0.307108 -1.221701 5 7 0 -2.202967 2.003414 0.786873 6 7 0 1.568363 -1.038536 0.239504 7 7 0 -1.992689 2.743577 -0.321091 8 7 0 -3.828133 3.466193 0.769653 9 7 0 8.710119 0.782625 -1.740132 10 6 0 -1.506896 -0.179845 -0.117270 11 6 0 -0.867921 -1.538996 0.288436 12 6 0 -1.387401 0.832414 1.047375 13 6 0 -2.976682 -0.397467 -0.489829 14 6 0 -0.780796 -2.488393 -0.909157 15 6 0 0.497451 -1.350945 0.898893 16 6 0 -3.935186 -0.764004 0.452914 17 6 0 -3.420601 -0.237454 -1.803084 18 6 0 2.667388 -0.932738 1.068248 19 6 0 -5.270565 -0.967941 0.152625 20 6 0 -4.752298 -0.433079 -2.158126 21 6 0 -3.306264 2.436994 1.415404 22 6 0 2.413160 -1.172627 2.391158 23 6 0 -5.652519 -0.795039 -1.169198 24 6 0 3.972213 -0.574562 0.480800 25 6 0 -2.991084 3.609534 -0.286697 26 6 0 5.155364 -0.655994 1.226941 27 6 0 4.033093 -0.143648 -0.850553 28 6 0 6.372296 -0.306975 0.663267 29 6 0 5.245848 0.206279 -1.425190 30 6 0 6.418878 0.126434 -0.667132 31 6 0 7.679759 0.487568 -1.257759 32 1 0 -1.520747 -1.972590 1.053355 33 1 0 -0.342733 1.141820 1.131690 34 1 0 -1.718144 0.404455 1.993636 35 1 0 -0.119695 -2.067464 -1.667344 36 1 0 -1.769586 -2.646031 -1.345846 37 1 0 -0.382067 -3.453923 -0.590888 38 1 0 -1.022195 1.243698 -1.337723 39 1 0 -2.694577 0.039111 -2.558536 40 1 0 -5.981098 -1.248148 0.919938 41 1 0 -5.094158 -0.309864 -3.178544 42 1 0 -3.675772 1.981718 2.323775 43 1 0 3.091894 -1.141394 3.230473 44 1 0 -3.111738 4.368229 -1.046432 45 1 0 5.132096 -1.005635 2.253343 46 1 0 3.116523 -0.085161 -1.425560 47 1 0 7.286110 -0.373040 1.242825 48 1 0 5.290395 0.541885 -2.455192 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.442584 0.000000 3 F 8.738333 4.679081 0.000000 4 O 4.530598 4.239852 6.295159 0.000000 5 N 4.971283 3.363143 6.046377 2.987502 0.000000 6 N 2.561287 5.341183 8.681848 3.078911 4.876064 7 N 5.882019 4.488491 6.304523 2.865014 1.348941 8 N 7.040442 4.504490 5.883358 4.817862 2.186592 9 N 9.364288 12.864376 15.750741 9.520189 11.268164 10 C 3.801243 2.864529 5.660964 1.406914 2.463455 11 C 2.835119 3.116781 6.350736 2.386556 3.818306 12 C 3.566347 2.875667 6.369728 2.405970 1.450603 13 C 4.988126 2.363949 4.129158 2.416553 2.827160 14 C 3.955398 4.143925 6.365484 2.812920 5.007536 15 C 1.745158 4.162131 7.819713 2.981323 4.307729 16 C 5.222967 1.351858 3.585107 3.725763 3.281876 17 C 6.217809 3.612195 3.610667 2.754267 3.634831 18 C 2.535473 6.259858 9.941729 4.323594 5.693902 19 C 6.534221 2.337249 2.342460 4.862447 4.317566 20 C 7.371640 4.107576 2.352035 4.143888 4.594410 21 C 5.815978 3.385917 5.776239 4.225203 1.341755 22 C 1.715673 6.009886 10.127820 5.046234 5.828344 23 C 7.478544 3.588643 1.339950 4.991947 4.853551 24 C 3.981793 7.641142 11.095682 5.128141 6.698694 25 C 7.004767 4.998239 6.177234 4.080598 2.086457 26 C 4.700063 8.730856 12.400515 6.496150 7.836527 27 C 4.972737 8.057382 11.023055 4.852394 6.795549 28 C 6.075341 10.005868 13.501673 7.425859 8.881909 29 C 6.290439 9.422155 12.243251 6.034166 7.975447 30 C 6.757228 10.315230 13.429472 7.226498 8.942785 31 C 8.191456 11.714556 14.694729 8.465802 10.205223 32 H 2.790793 2.390657 6.066859 3.303882 4.042901 33 H 3.263200 3.868468 7.410823 2.535734 2.078873 34 H 3.212497 2.281959 6.429412 3.349688 2.061067 35 H 4.399591 4.973129 6.906751 2.505703 5.189918 36 H 4.821489 3.960330 5.431325 3.115723 5.133580 37 H 3.896421 4.681046 7.063593 3.834692 5.915778 38 H 5.155212 4.538367 6.324930 0.973334 2.546625 39 H 6.416567 4.489236 4.495007 2.347145 3.910490 40 H 6.951777 2.580429 2.607900 5.832222 4.986445 41 H 8.324231 5.190475 2.589806 4.773570 5.425382 42 H 5.673453 2.966036 5.832091 4.872044 2.128777 43 H 2.451887 6.816488 11.087831 6.078068 6.625448 44 H 7.960812 5.997751 6.596650 4.684184 3.127174 45 H 4.426093 8.703835 12.638659 6.985694 8.062757 46 H 4.903090 7.433335 10.096038 3.925538 6.128130 47 H 6.776990 10.867752 14.498499 8.465452 9.792754 48 H 7.116468 9.900358 12.362126 6.202856 8.294428 6 7 8 9 10 6 N 0.000000 7 N 5.224915 0.000000 8 N 7.049526 2.254052 0.000000 9 N 7.631531 10.973108 13.065540 0.000000 10 C 3.212764 2.970511 4.412298 10.389775 0.000000 11 C 2.487637 4.469571 5.834925 10.062001 1.555692 12 C 3.590216 2.427265 3.601541 10.475332 1.547691 13 C 4.647615 3.295887 4.152004 11.812586 1.531806 14 C 2.989992 5.402593 6.896504 10.073109 2.546311 15 C 1.295857 4.945126 6.475508 8.886196 2.534062 16 C 5.514522 4.083565 4.243390 12.926919 2.561824 17 C 5.450106 3.622400 4.527921 12.173696 2.550991 18 C 1.380531 6.096054 7.850576 6.880703 4.404197 19 C 6.839844 4.974358 4.703497 14.216417 3.854755 20 C 6.787191 4.591436 4.962893 13.523657 3.842115 21 C 6.101150 2.198838 1.322344 12.533467 3.526282 22 C 2.315443 6.488795 7.943656 7.780890 4.758641 23 C 7.361037 5.160954 5.024503 14.460302 4.321019 24 C 2.460080 6.872637 8.789570 5.405760 5.525770 25 C 6.532228 1.322065 1.355387 12.125264 4.073195 26 C 3.740046 8.065244 9.894684 4.848652 6.813173 27 C 2.839708 6.702719 8.800846 4.850145 5.588425 28 C 4.877758 8.958114 10.876437 3.525475 7.918779 29 C 4.224294 7.749408 9.888453 3.525980 6.889071 30 C 5.070172 8.816102 10.872883 2.613752 7.950727 31 C 6.474561 9.976130 12.058780 1.175323 9.281206 32 H 3.328274 4.934984 5.914802 10.957435 2.141142 33 H 3.033518 2.720028 4.204973 9.504236 2.159161 34 H 3.995038 3.302246 3.914643 11.082992 2.200445 35 H 2.746689 5.335412 7.093154 9.278681 2.808943 36 H 4.029799 5.490698 6.787653 11.033375 2.767756 37 H 3.213693 6.409048 7.849488 10.096383 3.494158 38 H 3.795685 2.055489 4.153771 9.751535 1.936728 39 H 5.211814 3.579517 4.909857 11.458170 2.723657 40 H 7.582960 5.777666 5.184868 15.067576 4.715459 41 H 7.523509 5.206500 5.608002 13.921947 4.717706 42 H 6.400552 3.226223 2.154571 13.090587 3.916003 43 H 3.358218 7.318443 8.670195 7.744237 5.768955 44 H 7.265678 2.101876 2.150594 12.373118 4.911602 45 H 4.093510 8.452624 10.123452 5.652253 7.097742 46 H 2.465392 5.943539 8.103044 5.669244 4.805891 47 H 5.843130 9.912379 11.768178 3.501628 8.899671 48 H 4.859284 7.902225 10.104394 3.501968 7.224261 11 12 13 14 15 11 C 0.000000 12 C 2.543508 0.000000 13 C 2.521043 2.530102 0.000000 14 C 1.530743 3.901762 3.061001 0.000000 15 C 1.507402 2.888212 3.860993 2.489327 0.000000 16 C 3.167929 3.064823 1.393500 3.844337 4.493513 17 C 3.547484 3.661098 1.395460 3.582513 4.887911 18 C 3.670703 4.422387 5.879595 4.268508 2.216349 19 C 4.441601 4.372735 2.449507 4.857693 5.828689 20 C 4.721981 4.816559 2.436656 4.642959 6.143916 21 C 4.798341 2.528272 3.431138 6.003417 5.392913 22 C 3.914225 4.502245 6.160467 4.777517 2.434870 23 C 5.056733 5.074744 2.789213 5.164180 6.512155 24 C 4.939032 5.570104 7.018592 5.309032 3.584905 25 C 5.598747 3.473318 4.012172 6.515945 6.179146 26 C 6.159582 6.712330 8.315306 6.569520 4.720882 27 C 5.221516 5.825511 7.023638 5.354884 4.125396 28 C 7.353850 7.852302 9.420255 7.641846 5.971532 29 C 6.584882 7.106730 8.297554 6.621780 5.511223 30 C 7.535530 8.023462 9.411826 7.663628 6.300665 31 C 8.919670 9.361941 10.720668 8.975458 7.721193 32 H 1.095119 2.808178 2.642381 2.159869 2.117410 33 H 2.858964 1.092782 3.454912 4.187529 2.640829 34 H 2.721689 1.089931 2.897342 4.203974 3.031296 35 H 2.159675 4.169660 3.512521 1.090450 2.734929 36 H 2.170116 4.239475 2.691818 1.092361 3.443190 37 H 2.162454 4.697583 4.010506 1.092029 2.723145 38 H 3.226699 2.447697 2.689307 3.764365 3.747525 39 H 3.732606 3.916712 2.133011 3.573694 4.906640 40 H 5.160229 5.044505 3.426020 5.650393 6.479399 41 H 5.602838 5.736134 3.423531 5.338651 6.998245 42 H 4.941868 2.861248 3.750415 6.230139 5.527452 43 H 4.949122 5.359658 7.156934 5.826549 3.494469 44 H 6.458475 4.456383 4.799990 7.243300 7.037008 45 H 6.336050 6.880162 8.581791 6.867478 4.840837 46 H 4.574627 5.219452 6.172542 4.607742 3.723550 47 H 8.292077 8.759060 10.408054 8.612823 6.867349 48 H 7.055666 7.546214 8.549245 6.959322 6.148577 16 17 18 19 20 16 C 0.000000 17 C 2.373095 0.000000 18 C 6.633331 6.766947 0.000000 19 C 1.383835 2.789404 7.990663 0.000000 20 C 2.755851 1.392027 8.106225 2.427808 0.000000 21 C 3.401223 4.186217 6.867323 4.128762 4.806085 22 C 6.650207 7.245618 1.368308 8.005782 8.519783 23 C 2.362508 2.386246 8.616610 1.386723 1.385421 24 C 7.909717 7.744900 1.475112 9.256964 9.115977 25 C 4.534996 4.157311 7.381492 5.132476 4.790286 26 C 9.124082 9.105130 2.508345 10.485774 10.472350 27 C 8.097983 7.514896 2.483871 9.393820 8.886878 28 C 10.319752 10.098938 3.779144 11.672781 11.477488 29 C 9.421258 8.686025 3.763383 10.698748 10.045341 30 C 10.452465 9.911516 4.266975 11.769143 11.284117 31 C 11.806768 11.137370 5.705387 13.107958 12.498571 32 H 2.765994 3.844397 4.315320 3.985194 4.809015 33 H 4.122938 4.470858 3.656315 5.449145 5.722540 34 H 2.941835 4.210165 4.677320 4.229950 5.210056 35 H 4.555487 3.776684 4.066804 5.572494 4.936911 36 H 3.386352 2.955699 5.333850 4.161520 3.801778 37 H 4.577099 4.587786 4.290487 5.534467 5.539011 38 H 3.965195 2.857049 4.913104 5.016088 4.171129 39 H 3.354540 1.083655 6.545893 3.873018 2.148839 40 H 2.153663 3.872015 8.655506 1.082655 3.413029 41 H 3.838873 2.167470 8.869318 3.400128 1.083191 42 H 3.332628 4.692633 7.092678 3.994714 5.203613 43 H 7.565521 8.280483 2.213359 8.912573 9.543064 44 H 5.409798 4.677631 8.122217 5.879879 5.194214 45 H 9.247460 9.497016 2.735790 10.612718 10.839285 46 H 7.329125 6.549786 2.671926 8.579813 7.910501 47 H 11.255856 11.132368 4.655786 12.617945 12.509730 48 H 9.760828 8.770066 4.633499 10.982447 10.094279 21 22 23 24 25 21 C 0.000000 22 C 6.833247 0.000000 23 C 4.757218 8.824618 0.000000 24 C 7.932162 2.537281 9.767629 0.000000 25 C 2.090774 7.697131 5.221332 8.159854 0.000000 26 C 9.011173 3.023573 11.071185 1.401143 9.319359 27 C 8.103113 3.767183 9.712719 1.400677 7.983944 28 C 10.088092 4.405646 12.173426 2.421836 10.193839 29 C 9.283517 4.948738 10.947263 2.421705 8.984729 30 C 10.210487 5.204467 12.116922 2.792009 10.041121 31 C 11.473393 6.618754 13.394123 4.230437 11.160489 32 H 4.771120 4.231463 4.837139 5.696921 5.926022 33 H 3.246612 3.812856 6.102404 4.689177 3.887827 34 H 2.643424 4.439920 5.188604 5.968862 4.134347 35 H 6.320419 4.866983 5.699066 4.856644 6.509944 36 H 5.985233 5.799265 4.305176 6.371490 6.461110 37 H 6.875975 4.680834 5.931422 5.329071 7.536042 38 H 3.771026 5.616479 5.062090 5.617580 3.252439 39 H 4.681475 7.215037 3.372757 7.352567 4.242298 40 H 4.580447 8.522544 2.162814 9.985738 5.830371 41 H 5.643239 9.387532 2.141175 9.780590 5.305410 42 H 1.081180 6.857808 4.880448 8.271808 3.151689 43 H 7.552203 1.079864 9.794990 2.942272 8.482007 44 H 3.134987 8.546496 5.755865 8.771885 1.080450 45 H 9.152035 2.727543 11.316627 2.161726 9.681820 46 H 7.462207 4.030463 8.801462 2.146142 7.228461 47 H 10.960131 5.069877 13.168298 3.406348 11.127491 48 H 9.616419 5.891107 11.099032 3.406480 9.093720 26 27 28 29 30 26 C 0.000000 27 C 2.416190 0.000000 28 C 1.385809 2.791093 0.000000 29 C 2.790251 1.386878 2.427749 0.000000 30 C 2.407525 2.408020 1.399991 1.398938 0.000000 31 C 3.722101 3.723228 2.455829 2.455826 1.438429 32 H 6.806909 6.149393 8.076296 7.528443 8.390687 33 H 5.785350 4.972883 6.885495 6.216519 7.070089 34 H 6.996963 6.439453 8.229899 7.760466 8.565519 35 H 6.180241 4.649071 7.118778 5.832460 6.968971 36 H 7.650778 6.338637 8.706202 7.573525 8.671688 37 H 6.464986 5.524399 7.556295 6.765099 7.686198 38 H 6.953313 5.264788 7.815819 6.353915 7.554306 39 H 8.742687 6.943496 9.628497 8.022640 9.308066 40 H 11.156419 10.229300 12.391853 11.561111 12.576473 41 H 11.161577 9.420927 12.092935 10.500303 11.791842 42 H 9.281677 8.603496 10.438346 9.838812 10.690630 43 H 2.916790 4.305361 4.248275 5.303861 5.278972 44 H 9.937606 8.452455 10.711092 9.344223 10.438837 45 H 1.084569 3.403675 2.134142 3.874697 3.386231 46 H 3.393889 1.083584 3.874591 2.149177 3.394928 47 H 2.149511 3.875175 1.084117 3.408312 2.156271 48 H 3.874435 2.150728 3.408204 1.084214 2.154816 31 32 33 34 35 31 C 0.000000 32 H 9.800149 0.000000 33 H 8.396302 3.330676 0.000000 34 H 9.944800 2.563872 1.782811 0.000000 35 H 8.217507 3.061723 4.264251 4.697680 0.000000 36 H 9.955768 2.504318 4.745725 4.523300 1.777707 37 H 8.998506 2.488870 4.908124 4.832385 1.774786 38 H 8.735108 4.038604 2.563210 3.505229 3.447746 39 H 10.465179 4.297741 4.512749 4.670029 3.444111 40 H 13.941810 4.520769 6.127638 4.696456 6.459206 41 H 12.942111 5.782983 6.577350 6.217649 5.488002 42 H 12.000331 4.679172 3.638083 2.535558 6.706011 43 H 6.621650 5.167900 4.627594 5.201528 5.929631 44 H 11.469986 6.866319 4.777166 5.186098 7.124324 45 H 4.587818 6.829003 5.986937 6.998685 6.639320 46 H 4.602097 5.586741 4.473417 5.941770 3.802774 47 H 2.673673 8.952943 7.778586 9.068893 8.135484 48 H 2.673173 8.063755 6.705056 8.302444 6.057927 36 37 38 39 40 36 H 0.000000 37 H 1.774221 0.000000 38 H 3.960890 4.799497 0.000000 39 H 3.088076 4.628242 2.395470 0.000000 40 H 4.982437 6.204610 5.991415 4.955607 0.000000 41 H 4.457492 6.227750 4.731074 2.502835 4.297045 42 H 6.206103 6.992134 4.581781 5.345412 4.209195 43 H 6.844021 5.658534 6.594150 8.269793 9.363181 44 H 7.147786 8.297269 3.770110 4.604535 6.606325 45 H 7.954764 6.670064 7.471984 9.246755 11.195528 46 H 5.517107 4.928018 4.347708 5.921820 9.466816 47 H 9.688826 8.464945 8.848785 10.688046 13.299958 48 H 7.825394 7.184632 6.449036 8.001452 11.901356 41 42 43 44 45 41 H 0.000000 42 H 6.126881 0.000000 43 H 10.429688 7.508478 0.000000 44 H 5.510031 4.167957 9.334501 0.000000 45 H 11.600248 9.300956 2.266194 10.379196 0.000000 46 H 8.398733 8.028995 4.774398 7.666006 4.294663 47 H 13.146236 11.263934 4.704526 11.654852 2.461930 48 H 10.444503 10.261764 6.324052 9.339237 4.958848 46 47 48 46 H 0.000000 47 H 4.958691 0.000000 48 H 2.485770 4.300616 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2892406 0.0617206 0.0598270 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3107.3295802961 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : TetraHydroFuran, Eps= 7.425700 Eps(inf)= 1.974025 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-44069.chk" B after Tr= 0.000427 0.000147 -0.000219 Rot= 1.000000 -0.000006 -0.000012 -0.000010 Ang= -0.00 deg. ExpMin= 1.17D-01 ExpMax= 2.19D+04 ExpMxC= 3.30D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 1009 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 1009 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= 41425968. Iteration 1 A*A^-1 deviation from unit magnitude is 3.66D-15 for 94. Iteration 1 A*A^-1 deviation from orthogonality is 2.79D-15 for 2528 2091. Iteration 1 A^-1*A deviation from unit magnitude is 3.89D-15 for 2942. Iteration 1 A^-1*A deviation from orthogonality is 2.30D-15 for 820 242. Error on total polarization charges = 0.00946 SCF Done: E(RM062X) = -1794.87932447 A.U. after 10 cycles NFock= 10 Conv=0.84D-08 -V/T= 2.0070 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000038412 0.000002382 0.000002761 2 9 0.000002358 -0.000004327 -0.000000378 3 9 0.000002712 0.000001908 0.000001180 4 8 0.000005183 -0.000001896 0.000005517 5 7 0.000025247 0.000019893 0.000030280 6 7 0.000002815 0.000008700 -0.000011808 7 7 -0.000004209 -0.000004204 -0.000002126 8 7 -0.000000263 -0.000005358 0.000004937 9 7 -0.035993020 -0.010303660 0.016851613 10 6 0.000003537 0.000003274 -0.000006319 11 6 0.000000122 0.000000266 -0.000003994 12 6 -0.000004942 -0.000010450 -0.000010258 13 6 -0.000005424 0.000014401 0.000011076 14 6 0.000011775 -0.000000978 -0.000002755 15 6 0.000017965 -0.000007149 -0.000012796 16 6 -0.000002660 0.000005913 0.000000758 17 6 0.000002175 -0.000010729 -0.000002994 18 6 0.000015551 -0.000006276 -0.000044279 19 6 0.000001034 -0.000001416 0.000000232 20 6 0.000000365 0.000003633 0.000000528 21 6 -0.000014986 -0.000013214 -0.000008353 22 6 -0.000013714 0.000005728 0.000028610 23 6 -0.000002464 -0.000000699 -0.000000313 24 6 -0.000100669 -0.000023479 0.000045819 25 6 -0.000000274 -0.000001463 0.000003378 26 6 0.000168631 0.000017707 -0.000007788 27 6 0.000101796 0.000057589 -0.000114655 28 6 -0.000012653 -0.000135147 0.000418969 29 6 -0.000373866 0.000029500 -0.000246050 30 6 0.000900016 0.000256475 -0.000415523 31 6 0.035219370 0.010088182 -0.016491109 32 1 -0.000012295 -0.000000129 -0.000012322 33 1 -0.000000250 0.000003242 -0.000000419 34 1 0.000003984 -0.000004355 0.000002059 35 1 -0.000004205 0.000004303 -0.000004599 36 1 0.000000110 -0.000001053 0.000002021 37 1 0.000003743 0.000001901 -0.000004976 38 1 -0.000007719 0.000001002 -0.000003460 39 1 -0.000000873 0.000002999 0.000000484 40 1 0.000000153 -0.000000331 0.000000081 41 1 -0.000000161 0.000002197 0.000000643 42 1 0.000004958 0.000002711 0.000007987 43 1 0.000002317 -0.000006191 0.000002947 44 1 -0.000000291 0.000001025 0.000005831 45 1 0.000019552 0.000002896 -0.000012919 46 1 0.000013112 0.000005883 -0.000010937 47 1 -0.000009347 -0.000002196 -0.000007276 48 1 -0.000002708 0.000000992 0.000010694 ------------------------------------------------------------------- Cartesian Forces: Max 0.035993020 RMS 0.004788075 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.041057136 RMS 0.002547090 Search for a local minimum. Step number 149 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 63 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 -1 0 0 0 -1 0 0 -1 0 -1 -1 0 0 -1 0 -1 0 0 -1 Use linear search instead of GDIIS. Skip linear search -- no minimum in search direction. Steepest descent instead of Quadratic search. Steepest descent step scaled to max of 0.05000. Iteration 1 RMS(Cart)= 0.00313916 RMS(Int)= 0.00000014 Iteration 2 RMS(Cart)= 0.00000029 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29787 0.00002 0.00000 0.00002 0.00002 3.29789 R2 3.24215 -0.00004 0.00000 -0.00005 -0.00005 3.24211 R3 2.55464 0.00000 0.00000 0.00000 0.00000 2.55464 R4 2.53214 -0.00000 0.00000 -0.00000 -0.00000 2.53213 R5 2.65868 -0.00000 0.00000 -0.00000 -0.00000 2.65868 R6 1.83933 0.00000 0.00000 0.00000 0.00000 1.83934 R7 2.54913 0.00000 0.00000 0.00000 0.00000 2.54913 R8 2.74124 -0.00000 0.00000 -0.00001 -0.00001 2.74124 R9 2.53555 0.00000 0.00000 0.00000 0.00000 2.53555 R10 2.44882 -0.00002 0.00000 -0.00003 -0.00003 2.44879 R11 2.60883 -0.00002 0.00000 -0.00002 -0.00002 2.60880 R12 2.49834 -0.00000 0.00000 -0.00000 -0.00000 2.49834 R13 2.49887 -0.00000 0.00000 -0.00000 -0.00000 2.49886 R14 2.56131 0.00000 0.00000 0.00000 0.00000 2.56131 R15 2.22104 -0.04106 0.00000 -0.05000 -0.05000 2.17104 R16 2.93983 -0.00000 0.00000 -0.00000 -0.00000 2.93983 R17 2.92471 0.00000 0.00000 0.00000 0.00000 2.92471 R18 2.89469 -0.00000 0.00000 -0.00000 -0.00000 2.89469 R19 2.89269 0.00000 0.00000 0.00000 0.00000 2.89269 R20 2.84858 -0.00000 0.00000 -0.00001 -0.00001 2.84857 R21 2.06948 -0.00000 0.00000 -0.00000 -0.00000 2.06947 R22 2.06506 0.00000 0.00000 0.00000 0.00000 2.06506 R23 2.05967 0.00000 0.00000 0.00000 0.00000 2.05967 R24 2.63333 -0.00000 0.00000 -0.00000 -0.00000 2.63333 R25 2.63704 0.00000 0.00000 0.00000 0.00000 2.63704 R26 2.06065 0.00000 0.00000 0.00000 0.00000 2.06065 R27 2.06426 -0.00000 0.00000 -0.00000 -0.00000 2.06426 R28 2.06364 -0.00000 0.00000 -0.00000 -0.00000 2.06364 R29 2.61507 -0.00000 0.00000 -0.00000 -0.00000 2.61507 R30 2.63055 -0.00000 0.00000 -0.00000 -0.00000 2.63055 R31 2.04781 -0.00000 0.00000 -0.00000 -0.00000 2.04781 R32 2.58573 0.00001 0.00000 0.00002 0.00002 2.58574 R33 2.78756 -0.00008 0.00000 -0.00010 -0.00010 2.78746 R34 2.62053 0.00000 0.00000 0.00000 0.00000 2.62053 R35 2.04592 -0.00000 0.00000 -0.00000 -0.00000 2.04592 R36 2.61807 0.00000 0.00000 0.00000 0.00000 2.61807 R37 2.04693 -0.00000 0.00000 -0.00000 -0.00000 2.04693 R38 2.04313 0.00000 0.00000 0.00000 0.00000 2.04313 R39 2.04065 0.00000 0.00000 0.00001 0.00001 2.04065 R40 2.64778 0.00013 0.00000 0.00015 0.00015 2.64793 R41 2.64690 0.00012 0.00000 0.00015 0.00015 2.64704 R42 2.04175 -0.00000 0.00000 -0.00000 -0.00000 2.04175 R43 2.61880 -0.00016 0.00000 -0.00019 -0.00019 2.61861 R44 2.04954 -0.00001 0.00000 -0.00002 -0.00002 2.04952 R45 2.62082 -0.00015 0.00000 -0.00019 -0.00019 2.62063 R46 2.04768 -0.00001 0.00000 -0.00001 -0.00001 2.04767 R47 2.64560 0.00030 0.00000 0.00037 0.00037 2.64597 R48 2.04868 -0.00001 0.00000 -0.00001 -0.00001 2.04867 R49 2.64361 0.00031 0.00000 0.00038 0.00038 2.64399 R50 2.04887 -0.00001 0.00000 -0.00001 -0.00001 2.04885 R51 2.71824 -0.00088 0.00000 -0.00107 -0.00107 2.71716 A1 1.56069 0.00000 0.00000 0.00001 0.00001 1.56070 A2 1.87644 -0.00000 0.00000 -0.00000 -0.00000 1.87644 A3 2.09763 -0.00000 0.00000 -0.00000 -0.00000 2.09762 A4 1.91307 0.00000 0.00000 0.00000 0.00000 1.91307 A5 2.26405 0.00000 0.00000 0.00000 0.00000 2.26405 A6 1.95078 -0.00002 0.00000 -0.00003 -0.00003 1.95076 A7 1.79293 -0.00000 0.00000 -0.00000 -0.00000 1.79293 A8 1.79177 0.00000 0.00000 0.00000 0.00000 1.79177 A9 1.87138 -0.00000 0.00000 -0.00000 -0.00000 1.87138 A10 1.90146 -0.00000 0.00000 -0.00000 -0.00000 1.90146 A11 1.92968 0.00000 0.00000 0.00000 0.00000 1.92969 A12 1.92139 0.00000 0.00000 0.00000 0.00000 1.92140 A13 1.91072 -0.00000 0.00000 -0.00000 -0.00000 1.91071 A14 1.92839 0.00000 0.00000 0.00000 0.00000 1.92839 A15 1.94036 0.00000 0.00000 0.00000 0.00000 1.94036 A16 1.94836 -0.00000 0.00000 -0.00000 -0.00000 1.94836 A17 1.85795 0.00000 0.00000 0.00000 0.00000 1.85795 A18 1.92054 -0.00000 0.00000 -0.00000 -0.00000 1.92054 A19 1.91222 -0.00000 0.00000 -0.00000 -0.00000 1.91222 A20 1.88229 0.00000 0.00000 0.00000 0.00000 1.88229 A21 1.92776 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0.00001 2.10987 A59 2.25184 0.00001 0.00000 0.00002 0.00002 2.25185 A60 2.06681 -0.00000 0.00000 -0.00000 -0.00000 2.06681 A61 2.08225 -0.00000 0.00000 -0.00000 -0.00000 2.08225 A62 2.13413 0.00000 0.00000 0.00000 0.00000 2.13413 A63 2.11853 -0.00004 0.00000 -0.00004 -0.00004 2.11849 A64 2.08481 -0.00006 0.00000 -0.00007 -0.00007 2.08474 A65 2.07984 0.00009 0.00000 0.00011 0.00011 2.07995 A66 2.00136 0.00000 0.00000 0.00000 0.00000 2.00136 A67 2.12467 -0.00000 0.00000 -0.00000 -0.00000 2.12467 A68 2.15715 0.00000 0.00000 0.00000 0.00000 2.15715 A69 2.10630 0.00001 0.00000 0.00001 0.00001 2.10632 A70 2.09969 0.00001 0.00000 0.00002 0.00002 2.09971 A71 2.07712 -0.00002 0.00000 -0.00003 -0.00003 2.07709 A72 2.10536 0.00001 0.00000 0.00001 0.00001 2.10537 A73 2.07628 0.00001 0.00000 0.00001 0.00001 2.07629 A74 2.10155 -0.00002 0.00000 -0.00003 -0.00003 2.10152 A75 2.08715 -0.00009 0.00000 -0.00011 -0.00011 2.08704 A76 2.10296 0.00004 0.00000 0.00005 0.00005 2.10302 A77 2.09305 0.00005 0.00000 0.00006 0.00006 2.09311 A78 2.08784 -0.00009 0.00000 -0.00011 -0.00011 2.08773 A79 2.10325 0.00005 0.00000 0.00005 0.00005 2.10331 A80 2.09209 0.00005 0.00000 0.00006 0.00006 2.09215 A81 2.09985 0.00007 0.00000 0.00009 0.00009 2.09993 A82 2.09103 -0.00004 0.00000 -0.00005 -0.00005 2.09099 A83 2.09230 -0.00003 0.00000 -0.00004 -0.00004 2.09226 A84 3.14138 -0.00000 0.00000 -0.00000 -0.00000 3.14138 A85 3.14156 -0.00000 0.00000 -0.00000 -0.00000 3.14156 D1 0.00636 -0.00000 0.00000 -0.00000 -0.00000 0.00636 D2 -3.13714 0.00000 0.00000 0.00000 0.00000 -3.13713 D3 -0.00627 0.00000 0.00000 0.00000 0.00000 -0.00627 D4 3.12705 -0.00000 0.00000 -0.00000 -0.00000 3.12705 D5 -2.89425 -0.00001 0.00000 -0.00001 -0.00001 -2.89426 D6 -0.81528 -0.00000 0.00000 -0.00001 -0.00001 -0.81528 D7 1.30709 -0.00000 0.00000 -0.00000 -0.00000 1.30708 D8 3.02964 -0.00001 0.00000 -0.00001 -0.00001 3.02964 D9 0.01421 0.00000 0.00000 0.00000 0.00000 0.01421 D10 -1.02148 0.00001 0.00000 0.00001 0.00001 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3.13969 -0.00000 0.00000 -0.00000 -0.00000 3.13969 D30 -0.92551 0.00001 0.00000 0.00001 0.00001 -0.92550 D31 1.22637 0.00001 0.00000 0.00001 0.00001 1.22638 D32 -3.00701 0.00001 0.00000 0.00001 0.00001 -3.00700 D33 -2.99160 0.00001 0.00000 0.00001 0.00001 -2.99159 D34 -0.83972 0.00001 0.00000 0.00001 0.00001 -0.83971 D35 1.21008 0.00001 0.00000 0.00001 0.00001 1.21009 D36 1.16849 0.00001 0.00000 0.00001 0.00001 1.16850 D37 -2.96281 0.00001 0.00000 0.00001 0.00001 -2.96280 D38 -0.91301 0.00001 0.00000 0.00001 0.00001 -0.91300 D39 1.29073 0.00000 0.00000 0.00000 0.00000 1.29074 D40 -0.78974 0.00000 0.00000 0.00001 0.00001 -0.78974 D41 -2.90075 0.00000 0.00000 0.00000 0.00000 -2.90074 D42 -2.94496 0.00000 0.00000 0.00000 0.00000 -2.94495 D43 1.25775 0.00000 0.00000 0.00000 0.00000 1.25776 D44 -0.85325 0.00000 0.00000 0.00000 0.00000 -0.85325 D45 -0.83242 0.00000 0.00000 0.00000 0.00000 -0.83242 D46 -2.91289 0.00000 0.00000 0.00000 0.00000 -2.91289 D47 1.25929 0.00000 0.00000 0.00000 0.00000 1.25929 D48 -3.04183 0.00000 0.00000 0.00001 0.00001 -3.04182 D49 0.10116 0.00001 0.00000 0.00001 0.00001 0.10117 D50 1.18345 0.00001 0.00000 0.00001 0.00001 1.18345 D51 -1.95675 0.00001 0.00000 0.00001 0.00001 -1.95674 D52 -0.93543 0.00000 0.00000 0.00001 0.00001 -0.93542 D53 2.20756 0.00001 0.00000 0.00001 0.00001 2.20757 D54 1.10751 -0.00000 0.00000 -0.00001 -0.00001 1.10751 D55 -0.99340 -0.00000 0.00000 -0.00000 -0.00000 -0.99340 D56 -3.08639 -0.00000 0.00000 -0.00000 -0.00000 -3.08639 D57 -1.06022 -0.00000 0.00000 -0.00000 -0.00000 -1.06022 D58 3.12206 -0.00000 0.00000 -0.00000 -0.00000 3.12206 D59 1.02907 -0.00000 0.00000 -0.00000 -0.00000 1.02907 D60 -3.12691 -0.00000 0.00000 -0.00000 -0.00000 -3.12691 D61 1.05537 -0.00000 0.00000 -0.00000 -0.00000 1.05537 D62 -1.03762 -0.00000 0.00000 -0.00000 -0.00000 -1.03763 D63 1.85886 0.00000 0.00000 0.00001 0.00001 1.85887 D64 -1.28485 0.00001 0.00000 0.00001 0.00001 -1.28484 D65 -2.26123 0.00001 0.00000 0.00001 0.00001 -2.26122 D66 0.87824 0.00001 0.00000 0.00001 0.00001 0.87825 D67 -0.17621 0.00000 0.00000 0.00001 0.00001 -0.17621 D68 2.96326 0.00001 0.00000 0.00001 0.00001 2.96327 D69 0.00788 0.00000 0.00000 0.00000 0.00000 0.00788 D70 3.14074 0.00000 0.00000 0.00000 0.00000 3.14074 D71 -3.13504 -0.00000 0.00000 -0.00000 -0.00000 -3.13505 D72 -0.00219 -0.00000 0.00000 -0.00000 -0.00000 -0.00219 D73 3.14017 -0.00000 0.00000 -0.00000 -0.00000 3.14017 D74 0.00764 -0.00000 0.00000 -0.00000 -0.00000 0.00763 D75 -0.00010 0.00000 0.00000 0.00000 0.00000 -0.00010 D76 -3.13264 0.00000 0.00000 0.00000 0.00000 -3.13264 D77 3.13585 0.00000 0.00000 0.00000 0.00000 3.13585 D78 -0.00391 0.00000 0.00000 0.00000 0.00000 -0.00391 D79 0.00288 0.00000 0.00000 0.00000 0.00000 0.00288 D80 -3.13689 0.00000 0.00000 0.00000 0.00000 -3.13689 D81 0.00152 -0.00000 0.00000 -0.00000 -0.00000 0.00152 D82 -3.13979 0.00000 0.00000 0.00000 0.00000 -3.13979 D83 3.13390 -0.00000 0.00000 -0.00000 -0.00000 3.13390 D84 -0.00741 0.00000 0.00000 0.00000 0.00000 -0.00741 D85 0.00529 -0.00000 0.00000 -0.00000 -0.00000 0.00529 D86 -3.12716 0.00000 0.00000 0.00000 0.00000 -3.12716 D87 3.13947 -0.00001 0.00000 -0.00001 -0.00001 3.13946 D88 0.00702 -0.00000 0.00000 -0.00001 -0.00001 0.00701 D89 -2.96494 0.00001 0.00000 0.00001 0.00001 -2.96493 D90 0.17666 0.00001 0.00000 0.00001 0.00001 0.17667 D91 0.18434 0.00001 0.00000 0.00001 0.00001 0.18435 D92 -2.95725 0.00001 0.00000 0.00002 0.00002 -2.95723 D93 3.14090 -0.00000 0.00000 -0.00000 -0.00000 3.14090 D94 -0.00131 0.00000 0.00000 0.00000 0.00000 -0.00131 D95 -0.00253 0.00000 0.00000 0.00000 0.00000 -0.00253 D96 3.13844 0.00000 0.00000 0.00000 0.00000 3.13844 D97 3.14017 -0.00000 0.00000 -0.00000 -0.00000 3.14017 D98 -0.00079 -0.00000 0.00000 -0.00000 -0.00000 -0.00079 D99 -0.00169 -0.00000 0.00000 -0.00000 -0.00000 -0.00170 D100 3.14052 -0.00000 0.00000 -0.00000 -0.00000 3.14052 D101 -3.13370 0.00000 0.00000 0.00000 0.00000 -3.13369 D102 0.02075 0.00000 0.00000 0.00000 0.00000 0.02076 D103 0.00789 0.00000 0.00000 0.00000 0.00000 0.00789 D104 -3.12085 0.00000 0.00000 0.00000 0.00000 -3.12085 D105 3.13531 -0.00000 0.00000 -0.00000 -0.00000 3.13531 D106 -0.00364 -0.00000 0.00000 -0.00000 -0.00000 -0.00364 D107 -0.00627 -0.00000 0.00000 -0.00000 -0.00000 -0.00628 D108 3.13796 -0.00000 0.00000 -0.00000 -0.00000 3.13796 D109 -0.00424 0.00000 0.00000 0.00000 0.00000 -0.00424 D110 -3.13947 0.00000 0.00000 0.00000 0.00000 -3.13947 D111 3.12466 0.00000 0.00000 0.00000 0.00000 3.12466 D112 -0.01057 0.00000 0.00000 0.00000 0.00000 -0.01057 D113 0.00105 0.00000 0.00000 0.00000 0.00000 0.00105 D114 -3.13898 0.00000 0.00000 0.00000 0.00000 -3.13898 D115 3.13996 -0.00000 0.00000 -0.00000 -0.00000 3.13996 D116 -0.00007 0.00000 0.00000 0.00000 0.00000 -0.00007 D117 -0.00109 -0.00000 0.00000 -0.00000 -0.00000 -0.00109 D118 -3.13962 -0.00000 0.00000 -0.00000 -0.00000 -3.13962 D119 3.13417 -0.00000 0.00000 -0.00000 -0.00000 3.13417 D120 -0.00436 -0.00000 0.00000 -0.00000 -0.00000 -0.00436 D121 0.00268 -0.00000 0.00000 -0.00000 -0.00000 0.00268 D122 3.14121 0.00000 0.00000 0.00000 0.00000 3.14121 D123 -3.14046 -0.00000 0.00000 -0.00000 -0.00000 -3.14046 D124 -0.00193 0.00000 0.00000 0.00000 0.00000 -0.00193 Item Value Threshold Converged? Maximum Force 0.041057 0.000002 NO RMS Force 0.002547 0.000001 NO Maximum Displacement 0.044431 0.000006 NO RMS Displacement 0.003139 0.000004 NO Predicted change in Energy=-1.967708D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.755248 -1.550440 2.613132 2 9 0 -3.555517 -0.923965 1.740669 3 9 0 -6.938526 -0.986323 -1.491227 4 8 0 -0.783590 0.307221 -1.221910 5 7 0 -2.202439 2.003465 0.786764 6 7 0 1.568949 -1.038321 0.239138 7 7 0 -1.992276 2.743627 -0.321223 8 7 0 -3.827674 3.466166 0.769651 9 7 0 8.686607 0.776442 -1.729843 10 6 0 -1.506345 -0.179761 -0.117430 11 6 0 -0.867289 -1.538890 0.288225 12 6 0 -1.386806 0.832503 1.047207 13 6 0 -2.976148 -0.397442 -0.489881 14 6 0 -0.780198 -2.488275 -0.909381 15 6 0 0.498112 -1.350786 0.898594 16 6 0 -3.934565 -0.764013 0.452935 17 6 0 -3.420169 -0.237457 -1.803106 18 6 0 2.667998 -0.932492 1.067826 19 6 0 -5.269957 -0.968006 0.152748 20 6 0 -4.751884 -0.433138 -2.158047 21 6 0 -3.305712 2.436998 1.415373 22 6 0 2.413890 -1.172407 2.390762 23 6 0 -5.652017 -0.795128 -1.169048 24 6 0 3.972719 -0.574251 0.480311 25 6 0 -2.990708 3.609538 -0.286762 26 6 0 5.155965 -0.655668 1.226454 27 6 0 4.033390 -0.143286 -0.851117 28 6 0 6.372786 -0.306615 0.662809 29 6 0 5.245947 0.206716 -1.425888 30 6 0 6.419180 0.126884 -0.667773 31 6 0 7.679494 0.487959 -1.258260 32 1 0 -1.520048 -1.972517 1.053181 33 1 0 -0.342144 1.141954 1.131445 34 1 0 -1.717461 0.404530 1.993494 35 1 0 -0.119166 -2.067311 -1.667608 36 1 0 -1.769010 -2.645951 -1.346004 37 1 0 -0.381406 -3.453790 -0.591146 38 1 0 -1.021790 1.243802 -1.337916 39 1 0 -2.694212 0.039132 -2.558614 40 1 0 -5.980422 -1.248236 0.920116 41 1 0 -5.093825 -0.309945 -3.178440 42 1 0 -3.675132 1.981714 2.323775 43 1 0 3.092682 -1.141154 3.230034 44 1 0 -3.111452 4.368220 -1.046494 45 1 0 5.132760 -1.005337 2.252839 46 1 0 3.116748 -0.084849 -1.426007 47 1 0 7.286639 -0.372650 1.242297 48 1 0 5.290374 0.542347 -2.455879 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.442562 0.000000 3 F 8.738314 4.679080 0.000000 4 O 4.530615 4.239843 6.295159 0.000000 5 N 4.971295 3.363124 6.046370 2.987499 0.000000 6 N 2.561293 5.341144 8.681819 3.078893 4.876036 7 N 5.882035 4.488469 6.304508 2.865002 1.348942 8 N 7.040449 4.504464 5.883335 4.817852 2.186590 9 N 9.337145 12.837657 15.726063 9.495409 11.243230 10 C 3.801254 2.864520 5.660958 1.406912 2.463451 11 C 2.835128 3.116777 6.350724 2.386553 3.818304 12 C 3.566360 2.875652 6.369723 2.405968 1.450600 13 C 4.988127 2.363948 4.129154 2.416553 2.827155 14 C 3.955404 4.143938 6.365486 2.812913 5.007535 15 C 1.745171 4.162112 7.819697 2.981322 4.307724 16 C 5.222955 1.351858 3.585103 3.725761 3.281864 17 C 6.217812 3.612194 3.610665 2.754272 3.634835 18 C 2.535437 6.259786 9.941677 4.323567 5.693856 19 C 6.534203 2.337250 2.342458 4.862446 4.317555 20 C 7.371635 4.107577 2.352034 4.143892 4.594411 21 C 5.815985 3.385896 5.776226 4.225199 1.341756 22 C 1.715649 6.009839 10.127791 5.046244 5.828334 23 C 7.478531 3.588644 1.339948 4.991949 4.853546 24 C 3.981707 7.641017 11.095586 5.128062 6.698590 25 C 7.004779 4.998213 6.177210 4.080584 2.086455 26 C 4.699979 8.730768 12.400477 6.496149 7.836480 27 C 4.972657 8.057191 11.022857 4.852189 6.795349 28 C 6.075162 10.005704 13.501589 7.425812 8.881798 29 C 6.290282 9.421851 12.242915 6.033823 7.975123 30 C 6.757061 10.315011 13.429282 7.226305 8.942570 31 C 8.190723 11.713777 14.694022 8.465092 10.204484 32 H 2.790800 2.390655 6.066835 3.303879 4.042903 33 H 3.263226 3.868454 7.410818 2.535731 2.078871 34 H 3.212498 2.281945 6.429407 3.349687 2.061066 35 H 4.399601 4.973138 6.906759 2.505695 5.189912 36 H 4.821491 3.960352 5.431330 3.115715 5.133579 37 H 3.896423 4.681063 7.063594 3.834686 5.915777 38 H 5.155234 4.538356 6.324928 0.973335 2.546623 39 H 6.416578 4.489235 4.495005 2.347153 3.910498 40 H 6.951754 2.580431 2.607899 5.832220 4.986431 41 H 8.324228 5.190476 2.589806 4.773576 5.425386 42 H 5.673455 2.966023 5.832086 4.872045 2.128779 43 H 2.451873 6.816445 11.087805 6.078082 6.625444 44 H 7.960827 5.997724 6.596621 4.684168 3.127173 45 H 4.426010 8.703741 12.638605 6.985692 8.062718 46 H 4.902987 7.433107 10.095813 3.925304 6.127901 47 H 6.776832 10.867598 14.498416 8.465408 9.792653 48 H 7.116319 9.900044 12.361771 6.202499 8.294085 6 7 8 9 10 6 N 0.000000 7 N 5.224888 0.000000 8 N 7.049495 2.254053 0.000000 9 N 7.604690 10.949546 13.041829 0.000000 10 C 3.212740 2.970499 4.412286 10.363902 0.000000 11 C 2.487615 4.469561 5.834916 10.035451 1.555692 12 C 3.590187 2.427260 3.601536 10.449344 1.547691 13 C 4.647591 3.295871 4.151986 11.787085 1.531805 14 C 2.989975 5.402579 6.896494 10.047483 2.546313 15 C 1.295842 4.945119 6.475499 8.859189 2.534058 16 C 5.514492 4.083546 4.243365 12.900834 2.561820 17 C 5.450086 3.622391 4.527909 12.149378 2.550991 18 C 1.380519 6.096020 7.850532 6.853544 4.404154 19 C 6.839813 4.974341 4.703470 14.190593 3.854751 20 C 6.787169 4.591427 4.962878 13.499610 3.842114 21 C 6.101121 2.198840 1.322342 12.508618 3.526278 22 C 2.315468 6.488797 7.943645 7.753991 4.758636 23 C 7.361010 5.160940 5.024481 14.435389 4.321015 24 C 2.460008 6.872549 8.789472 5.378652 5.525672 25 C 6.532200 1.322065 1.355388 12.102421 4.073180 26 C 3.740040 8.065225 9.894642 4.822455 6.813140 27 C 2.839580 6.702515 8.800646 4.823949 5.588228 28 C 4.877678 8.958045 10.876336 3.500224 7.918685 29 C 4.224067 7.749069 9.888124 3.500731 6.888749 30 C 5.070003 8.815896 10.872673 2.586725 7.950525 31 C 6.473832 9.975431 12.058070 1.148864 9.280463 32 H 3.328256 4.934977 5.914795 10.930590 2.141142 33 H 3.033494 2.720025 4.204971 9.478339 2.159163 34 H 3.995005 3.302243 3.914640 11.056499 2.200447 35 H 2.746677 5.335394 7.093140 9.253780 2.808943 36 H 4.029779 5.490681 6.787641 11.008180 2.767757 37 H 3.213681 6.409035 7.849479 10.070767 3.494160 38 H 3.795671 2.055477 4.153761 9.727538 1.936727 39 H 5.211800 3.579515 4.909852 11.434751 2.723660 40 H 7.582928 5.777647 5.184839 15.041388 4.715454 41 H 7.523491 5.206496 5.607992 13.898884 4.717705 42 H 6.400523 3.226225 2.154570 13.065109 3.916005 43 H 3.358243 7.318452 8.670191 7.718132 5.768955 44 H 7.265652 2.101875 2.150595 12.351601 4.911585 45 H 4.093511 8.452613 10.123417 5.627284 7.097709 46 H 2.465259 5.943312 8.102816 5.644242 4.805660 47 H 5.843067 9.912318 11.768087 3.480509 8.899586 48 H 4.859078 7.901859 10.104037 3.480851 7.223930 11 12 13 14 15 11 C 0.000000 12 C 2.543512 0.000000 13 C 2.521039 2.530102 0.000000 14 C 1.530743 3.901765 3.061006 0.000000 15 C 1.507399 2.888209 3.860986 2.489323 0.000000 16 C 3.167925 3.064816 1.393499 3.844349 4.493500 17 C 3.547477 3.661102 1.395460 3.582510 4.887905 18 C 3.670660 4.422337 5.879550 4.268473 2.216306 19 C 4.441594 4.372728 2.449505 4.857703 5.828673 20 C 4.721971 4.816560 2.436655 4.642956 6.143906 21 C 4.798339 2.528270 3.431130 6.003416 5.392907 22 C 3.914219 4.502232 6.160454 4.777515 2.434870 23 C 5.056723 5.074741 2.789211 5.164184 6.512141 24 C 4.938937 5.569994 7.018496 5.308950 3.584810 25 C 5.598734 3.473313 4.012151 6.515928 6.179138 26 C 6.159540 6.712274 8.315272 6.569495 4.720834 27 C 5.221347 5.825317 7.023440 5.354717 4.125256 28 C 7.353741 7.852173 9.420166 7.641767 5.971406 29 C 6.584601 7.106421 8.297226 6.621493 5.510985 30 C 7.535341 8.023245 9.411629 7.663450 6.300481 31 C 8.918926 9.361180 10.719937 8.974747 7.720444 32 H 1.095119 2.808189 2.642372 2.159869 2.117408 33 H 2.858972 1.092783 3.454912 4.187531 2.640834 34 H 2.721694 1.089932 2.897345 4.203982 3.031288 35 H 2.159676 4.169659 3.512528 1.090450 2.734928 36 H 2.170113 4.239479 2.691825 1.092360 3.443184 37 H 2.162456 4.697587 4.010511 1.092029 2.723141 38 H 3.226698 2.447697 2.689305 3.764360 3.747529 39 H 3.732599 3.916720 2.133012 3.573682 4.906638 40 H 5.160223 5.044496 3.426019 5.650406 6.479382 41 H 5.602827 5.736137 3.423530 5.338645 6.998236 42 H 4.941872 2.861249 3.750417 6.230148 5.527446 43 H 4.949122 5.359651 7.156925 5.826551 3.494475 44 H 6.458459 4.456377 4.799965 7.243278 7.036999 45 H 6.336007 6.880112 8.581751 6.867446 4.840793 46 H 4.574426 5.219226 6.172312 4.607553 3.723388 47 H 8.291979 8.758944 10.407971 8.612749 6.867240 48 H 7.055385 7.545895 8.548903 6.959035 6.148351 16 17 18 19 20 16 C 0.000000 17 C 2.373096 0.000000 18 C 6.633273 6.766912 0.000000 19 C 1.383834 2.789405 7.990605 0.000000 20 C 2.755851 1.392027 8.106186 2.427809 0.000000 21 C 3.401207 4.186217 6.867274 4.128744 4.806082 22 C 6.650176 7.245613 1.368316 8.005748 8.519771 23 C 2.362507 2.386246 8.616561 1.386723 1.385422 24 C 7.909608 7.744819 1.475062 9.256857 9.115895 25 C 4.534971 4.157295 7.381456 5.132450 4.790269 26 C 9.124023 9.105120 2.508341 10.485716 10.472336 27 C 8.097788 7.514699 2.483845 9.393624 8.886682 28 C 10.319630 10.098886 3.779050 11.672664 11.477435 29 C 9.420939 8.685687 3.763273 10.698425 10.045003 30 C 10.452259 9.911333 4.266843 11.768941 11.283936 31 C 11.806016 11.136679 5.704687 13.107215 12.497888 32 H 2.765985 3.844381 4.315275 3.985178 4.808995 33 H 4.122933 4.470861 3.656272 5.449139 5.722541 34 H 2.941830 4.210170 4.677257 4.229945 5.210058 35 H 4.555498 3.776685 4.066780 5.572506 4.936915 36 H 3.386370 2.955692 5.333813 4.161537 3.801775 37 H 4.577111 4.587780 4.290454 5.534477 5.539006 38 H 3.965189 2.857053 4.913083 5.016084 4.171132 39 H 3.354541 1.083655 6.545870 3.873018 2.148838 40 H 2.153662 3.872016 8.655442 1.082655 3.413030 41 H 3.838873 2.167469 8.869286 3.400129 1.083191 42 H 3.332621 4.692640 7.092622 3.994706 5.203618 43 H 7.565495 8.280483 2.213378 8.912542 9.543056 44 H 5.409771 4.677609 8.122188 5.879850 5.194190 45 H 9.247393 9.496996 2.735803 10.612649 10.839258 46 H 7.328895 6.549564 2.671906 8.579584 7.910282 47 H 11.255740 11.132318 4.655718 12.617832 12.509678 48 H 9.760496 8.769708 4.633412 10.982108 10.093920 21 22 23 24 25 21 C 0.000000 22 C 6.833230 0.000000 23 C 4.757207 8.824593 0.000000 24 C 7.932056 2.537235 9.767533 0.000000 25 C 2.090775 7.697130 5.221309 8.159767 0.000000 26 C 9.011117 3.023509 11.071149 1.401224 9.319339 27 C 8.102916 3.767181 9.712522 1.400754 7.983742 28 C 10.087967 4.405482 12.173341 2.421830 10.193771 29 C 9.283199 4.948671 10.946929 2.421696 8.984391 30 C 10.210271 5.204339 12.116731 2.791927 10.040918 31 C 11.472655 6.618064 13.393411 4.229788 11.159807 32 H 4.771121 4.231450 4.837118 5.696825 5.926012 33 H 3.246612 3.812856 6.102401 4.689069 3.887824 34 H 2.643424 4.439889 5.188601 5.968741 4.134344 35 H 6.320415 4.866990 5.699075 4.856574 6.509923 36 H 5.985234 5.799259 4.305183 6.371406 6.461090 37 H 6.875977 4.680829 5.931424 5.328993 7.536026 38 H 3.771023 5.616495 5.062090 5.617507 3.252425 39 H 4.681480 7.215044 3.372757 7.352501 4.242289 40 H 4.580426 8.522501 2.162814 9.985625 5.830344 41 H 5.643240 9.387526 2.141176 9.780518 5.305397 42 H 1.081180 6.857781 4.880445 8.271694 3.151690 43 H 7.552192 1.079867 9.794969 2.942248 8.482014 44 H 3.134987 8.546502 5.755836 8.771809 1.080450 45 H 9.151985 2.727488 11.316577 2.161802 9.681807 46 H 7.461980 4.030449 8.801237 2.146217 7.228236 47 H 10.960017 5.069740 13.168216 3.406367 11.127431 48 H 9.616079 5.891050 11.098680 3.406496 9.093352 26 27 28 29 30 26 C 0.000000 27 C 2.416404 0.000000 28 C 1.385709 2.791312 0.000000 29 C 2.790470 1.386779 2.428154 0.000000 30 C 2.407529 2.408028 1.400186 1.399138 0.000000 31 C 3.721544 3.722676 2.455472 2.455474 1.437861 32 H 6.806854 6.149237 8.076166 7.528182 8.390501 33 H 5.785298 4.972694 6.885366 6.216219 7.069869 34 H 6.996881 6.439270 8.229735 7.760177 8.565299 35 H 6.180237 4.648898 7.118731 5.832157 6.968797 36 H 7.650754 6.338461 8.706128 7.573223 8.671509 37 H 6.464954 5.524260 7.556204 6.764850 7.686031 38 H 6.953319 5.264583 7.815783 6.353567 7.554114 39 H 8.742698 6.943303 9.628477 8.022299 9.307895 40 H 11.156348 10.229106 12.391716 11.560795 12.576266 41 H 11.161577 9.420736 12.092906 10.499964 11.791673 42 H 9.281603 8.603306 10.438195 9.838507 10.690411 43 H 2.916705 4.305400 4.248080 5.303858 5.278864 44 H 9.937602 8.452256 10.711050 9.343884 10.438645 45 H 1.084561 3.403864 2.134027 3.874909 3.386263 46 H 3.394081 1.083580 3.874805 2.149069 3.394967 47 H 2.149448 3.875387 1.084110 3.408710 2.156476 48 H 3.874646 2.150666 3.408602 1.084207 2.155026 31 32 33 34 35 31 C 0.000000 32 H 9.799402 0.000000 33 H 8.395539 3.330692 0.000000 34 H 9.944025 2.563886 1.782812 0.000000 35 H 8.216817 3.061723 4.264246 4.697682 0.000000 36 H 9.955066 2.504313 4.745727 4.523310 1.777706 37 H 8.997808 2.488872 4.908127 4.832394 1.774786 38 H 8.734415 4.038603 2.563209 3.505229 3.447738 39 H 10.464519 4.297727 4.512757 4.670037 3.444105 40 H 13.941055 4.520755 6.127630 4.696447 6.459220 41 H 12.941462 5.782961 6.577354 6.217653 5.488003 42 H 11.999575 4.679181 3.638084 2.535561 6.706015 43 H 6.621000 5.167895 4.627600 5.201504 5.929640 44 H 11.469342 6.866306 4.777163 5.186095 7.124298 45 H 4.587331 6.828944 5.986899 6.998608 6.639309 46 H 4.601619 5.586550 4.473202 5.941553 3.802587 47 H 2.673531 8.952825 7.778473 9.068744 8.135440 48 H 2.673041 8.063491 6.704751 8.302148 6.057624 36 37 38 39 40 36 H 0.000000 37 H 1.774220 0.000000 38 H 3.960882 4.799492 0.000000 39 H 3.088057 4.628229 2.395481 0.000000 40 H 4.982459 6.204624 5.991410 4.955608 0.000000 41 H 4.457482 6.227740 4.731080 2.502834 4.297046 42 H 6.206115 6.992145 4.581781 5.345423 4.209181 43 H 6.844019 5.658533 6.594169 8.269805 9.363141 44 H 7.147759 8.297249 3.770093 4.604519 6.606294 45 H 7.954730 6.670023 7.471991 9.246756 11.195445 46 H 5.516909 4.927864 4.347479 5.921607 9.466587 47 H 9.688756 8.464860 8.848753 10.688026 13.299826 48 H 7.825086 7.184388 6.448666 8.001087 11.901024 41 42 43 44 45 41 H 0.000000 42 H 6.126888 0.000000 43 H 10.429686 7.508456 0.000000 44 H 5.510011 4.167957 9.334516 0.000000 45 H 11.600233 9.300885 2.266115 10.379199 0.000000 46 H 8.398524 8.028772 4.774419 7.665790 4.294824 47 H 13.146206 11.263794 4.704357 11.654816 2.461846 48 H 10.444141 10.261441 6.324052 9.338863 4.959052 46 47 48 46 H 0.000000 47 H 4.958898 0.000000 48 H 2.485691 4.301023 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2893873 0.0617681 0.0598747 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3108.2078422306 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : TetraHydroFuran, Eps= 7.425700 Eps(inf)= 1.974025 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-44069.chk" B after Tr= -0.000429 -0.000141 0.000225 Rot= 1.000000 0.000005 0.000012 0.000010 Ang= 0.00 deg. ExpMin= 1.17D-01 ExpMax= 2.19D+04 ExpMxC= 3.30D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 1009 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 1009 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= 41403675. Iteration 1 A*A^-1 deviation from unit magnitude is 3.89D-15 for 3493. Iteration 1 A*A^-1 deviation from orthogonality is 2.33D-15 for 2132 1096. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 2789. Iteration 1 A^-1*A deviation from orthogonality is 1.80D-15 for 1623 869. Error on total polarization charges = 0.00945 SCF Done: E(RM062X) = -1794.87981417 A.U. after 10 cycles NFock= 10 Conv=0.79D-08 -V/T= 2.0070 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000019998 -0.000011093 -0.000005746 2 9 0.000000081 -0.000004135 -0.000000842 3 9 -0.000001985 0.000001320 -0.000000075 4 8 0.000001829 0.000003855 0.000000617 5 7 0.000022495 0.000022554 0.000028899 6 7 -0.000001974 -0.000002139 0.000004402 7 7 -0.000006214 -0.000003716 0.000000832 8 7 -0.000002468 -0.000001447 0.000002695 9 7 0.020418006 0.005851228 -0.009562738 10 6 0.000005079 -0.000003685 -0.000004227 11 6 0.000003838 0.000000904 -0.000001615 12 6 -0.000001542 -0.000014031 -0.000008921 13 6 -0.000004463 0.000017708 0.000009320 14 6 0.000006938 0.000002489 -0.000002160 15 6 -0.000014252 -0.000016974 0.000021487 16 6 -0.000000605 0.000005744 0.000001366 17 6 0.000001862 -0.000010802 -0.000001480 18 6 -0.000004145 -0.000016117 0.000021452 19 6 -0.000000185 -0.000001603 -0.000000332 20 6 -0.000001189 0.000002992 0.000000884 21 6 -0.000010766 -0.000015279 -0.000009771 22 6 0.000003002 0.000019278 -0.000014821 23 6 0.000001559 -0.000000069 0.000000285 24 6 0.000056092 0.000016348 -0.000029193 25 6 -0.000001701 -0.000000815 0.000004115 26 6 -0.000093521 -0.000023294 -0.000001650 27 6 -0.000059751 -0.000018054 0.000067814 28 6 0.000006941 0.000079731 -0.000238997 29 6 0.000211469 -0.000012313 0.000138844 30 6 -0.000510720 -0.000144812 0.000234024 31 6 -0.019980341 -0.005720260 0.009356248 32 1 -0.000013606 -0.000000255 -0.000012770 33 1 -0.000000840 0.000000817 -0.000000320 34 1 0.000005585 -0.000004592 0.000001257 35 1 -0.000003700 0.000003944 -0.000003916 36 1 -0.000001342 -0.000002858 -0.000000742 37 1 0.000004215 0.000002041 -0.000004214 38 1 -0.000006849 -0.000001939 -0.000003099 39 1 -0.000000217 0.000003162 0.000001034 40 1 -0.000000015 -0.000000399 0.000000008 41 1 -0.000000510 0.000002147 0.000000470 42 1 0.000005229 0.000002445 0.000007670 43 1 0.000000650 -0.000004500 -0.000005061 44 1 -0.000000427 0.000001168 0.000005861 45 1 -0.000010320 -0.000007012 0.000003560 46 1 -0.000007810 -0.000001172 0.000004983 47 1 0.000006067 -0.000002417 0.000000634 48 1 0.000000523 0.000005905 -0.000006070 ------------------------------------------------------------------- Cartesian Forces: Max 0.020418006 RMS 0.002716394 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.023292706 RMS 0.001445029 Search for a local minimum. Step number 150 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 63 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 -1 0 0 0 -1 0 0 -1 0 -1 -1 0 0 -1 0 -1 0 0 Use linear search instead of GDIIS. Skip linear search -- no minimum in search direction. Steepest descent instead of Quadratic search. Steepest descent step scaled to max of 0.05000. Iteration 1 RMS(Cart)= 0.00313678 RMS(Int)= 0.00000013 Iteration 2 RMS(Cart)= 0.00000037 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29789 -0.00001 0.00000 -0.00003 -0.00003 3.29787 R2 3.24211 0.00002 0.00000 0.00005 0.00005 3.24215 R3 2.55464 -0.00000 0.00000 -0.00000 -0.00000 2.55464 R4 2.53213 0.00000 0.00000 0.00000 0.00000 2.53214 R5 2.65868 0.00000 0.00000 0.00000 0.00000 2.65868 R6 1.83934 -0.00000 0.00000 -0.00000 -0.00000 1.83933 R7 2.54913 -0.00000 0.00000 -0.00000 -0.00000 2.54913 R8 2.74124 0.00000 0.00000 0.00001 0.00001 2.74124 R9 2.53555 -0.00000 0.00000 -0.00000 -0.00000 2.53555 R10 2.44879 0.00001 0.00000 0.00003 0.00003 2.44882 R11 2.60880 0.00001 0.00000 0.00002 0.00002 2.60883 R12 2.49834 0.00000 0.00000 0.00000 0.00000 2.49834 R13 2.49886 0.00000 0.00000 0.00000 0.00000 2.49887 R14 2.56131 -0.00000 0.00000 -0.00000 -0.00000 2.56131 R15 2.17104 0.02329 0.00000 0.05000 0.05000 2.22104 R16 2.93983 0.00000 0.00000 0.00000 0.00000 2.93983 R17 2.92471 -0.00000 0.00000 -0.00000 -0.00000 2.92471 R18 2.89469 0.00000 0.00000 0.00000 0.00000 2.89469 R19 2.89269 -0.00000 0.00000 -0.00000 -0.00000 2.89269 R20 2.84857 0.00000 0.00000 0.00001 0.00001 2.84858 R21 2.06947 0.00000 0.00000 0.00000 0.00000 2.06948 R22 2.06506 -0.00000 0.00000 -0.00000 -0.00000 2.06506 R23 2.05967 -0.00000 0.00000 -0.00000 -0.00000 2.05967 R24 2.63333 0.00000 0.00000 0.00000 0.00000 2.63333 R25 2.63704 -0.00000 0.00000 -0.00000 -0.00000 2.63704 R26 2.06065 -0.00000 0.00000 -0.00000 -0.00000 2.06065 R27 2.06426 0.00000 0.00000 0.00000 0.00000 2.06426 R28 2.06364 0.00000 0.00000 0.00000 0.00000 2.06364 R29 2.61507 0.00000 0.00000 0.00000 0.00000 2.61507 R30 2.63055 0.00000 0.00000 0.00000 0.00000 2.63055 R31 2.04781 0.00000 0.00000 0.00000 0.00000 2.04781 R32 2.58574 -0.00001 0.00000 -0.00002 -0.00002 2.58573 R33 2.78746 0.00004 0.00000 0.00010 0.00010 2.78756 R34 2.62053 -0.00000 0.00000 -0.00000 -0.00000 2.62053 R35 2.04592 0.00000 0.00000 0.00000 0.00000 2.04592 R36 2.61807 -0.00000 0.00000 -0.00000 -0.00000 2.61807 R37 2.04693 0.00000 0.00000 0.00000 0.00000 2.04693 R38 2.04313 -0.00000 0.00000 -0.00000 -0.00000 2.04313 R39 2.04065 -0.00000 0.00000 -0.00001 -0.00001 2.04065 R40 2.64793 -0.00007 0.00000 -0.00015 -0.00015 2.64778 R41 2.64704 -0.00007 0.00000 -0.00015 -0.00015 2.64690 R42 2.04175 0.00000 0.00000 0.00000 0.00000 2.04175 R43 2.61861 0.00009 0.00000 0.00019 0.00019 2.61880 R44 2.04952 0.00001 0.00000 0.00002 0.00002 2.04954 R45 2.62063 0.00009 0.00000 0.00019 0.00019 2.62082 R46 2.04767 0.00000 0.00000 0.00001 0.00001 2.04768 R47 2.64597 -0.00017 0.00000 -0.00037 -0.00037 2.64560 R48 2.04867 0.00001 0.00000 0.00001 0.00001 2.04868 R49 2.64399 -0.00018 0.00000 -0.00038 -0.00038 2.64361 R50 2.04885 0.00001 0.00000 0.00001 0.00001 2.04887 R51 2.71716 0.00050 0.00000 0.00107 0.00107 2.71824 A1 1.56070 -0.00000 0.00000 -0.00001 -0.00001 1.56069 A2 1.87644 -0.00000 0.00000 -0.00000 -0.00000 1.87644 A3 2.09762 0.00000 0.00000 0.00000 0.00000 2.09763 A4 1.91307 -0.00000 0.00000 -0.00000 -0.00000 1.91307 A5 2.26405 -0.00000 0.00000 -0.00000 -0.00000 2.26405 A6 1.95076 0.00001 0.00000 0.00003 0.00003 1.95078 A7 1.79293 0.00000 0.00000 0.00000 0.00000 1.79293 A8 1.79177 -0.00000 0.00000 -0.00000 -0.00000 1.79177 A9 1.87138 0.00000 0.00000 0.00000 0.00000 1.87138 A10 1.90146 0.00000 0.00000 0.00000 0.00000 1.90146 A11 1.92969 -0.00000 0.00000 -0.00000 -0.00000 1.92968 A12 1.92140 -0.00000 0.00000 -0.00000 -0.00000 1.92139 A13 1.91071 0.00000 0.00000 0.00000 0.00000 1.91071 A14 1.92839 0.00000 0.00000 0.00000 0.00000 1.92840 A15 1.94036 -0.00000 0.00000 -0.00000 -0.00000 1.94036 A16 1.94836 0.00000 0.00000 0.00000 0.00000 1.94836 A17 1.85795 -0.00000 0.00000 -0.00000 -0.00000 1.85794 A18 1.92054 0.00000 0.00000 0.00000 0.00000 1.92054 A19 1.91222 -0.00000 0.00000 -0.00000 -0.00000 1.91222 A20 1.88229 -0.00000 0.00000 -0.00000 -0.00000 1.88229 A21 1.92776 0.00000 0.00000 0.00000 0.00000 1.92776 A22 1.89945 0.00000 0.00000 0.00000 0.00000 1.89945 A23 1.87787 -0.00000 0.00000 -0.00000 -0.00000 1.87787 A24 1.89342 -0.00000 0.00000 -0.00000 -0.00000 1.89341 A25 1.95312 -0.00000 0.00000 -0.00000 -0.00000 1.95312 A26 1.91164 -0.00000 0.00000 -0.00000 -0.00000 1.91164 A27 2.13272 0.00000 0.00000 0.00000 0.00000 2.13272 A28 2.11511 -0.00000 0.00000 -0.00000 -0.00000 2.11511 A29 2.03535 -0.00000 0.00000 -0.00000 -0.00000 2.03535 A30 1.91672 -0.00000 0.00000 -0.00000 -0.00000 1.91672 A31 1.92916 0.00000 0.00000 0.00000 0.00000 1.92916 A32 1.91893 -0.00000 0.00000 -0.00000 -0.00000 1.91892 A33 1.90343 -0.00000 0.00000 -0.00000 -0.00000 1.90343 A34 1.89925 0.00000 0.00000 0.00000 0.00000 1.89925 A35 1.89592 -0.00000 0.00000 -0.00000 -0.00000 1.89592 A36 1.98865 -0.00000 0.00000 -0.00001 -0.00001 1.98864 A37 2.11413 0.00000 0.00000 0.00000 0.00000 2.11413 A38 2.18041 0.00000 0.00000 0.00001 0.00001 2.18041 A39 2.07461 0.00000 0.00000 0.00000 0.00000 2.07461 A40 2.04853 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2.10987 A59 2.25185 -0.00001 0.00000 -0.00002 -0.00002 2.25184 A60 2.06681 0.00000 0.00000 0.00000 0.00000 2.06681 A61 2.08225 0.00000 0.00000 0.00000 0.00000 2.08225 A62 2.13413 -0.00000 0.00000 -0.00000 -0.00000 2.13413 A63 2.11849 0.00002 0.00000 0.00004 0.00004 2.11853 A64 2.08474 0.00003 0.00000 0.00007 0.00007 2.08481 A65 2.07995 -0.00005 0.00000 -0.00011 -0.00011 2.07984 A66 2.00136 -0.00000 0.00000 -0.00000 -0.00000 2.00136 A67 2.12467 0.00000 0.00000 0.00000 0.00000 2.12467 A68 2.15715 -0.00000 0.00000 -0.00000 -0.00000 2.15715 A69 2.10632 -0.00001 0.00000 -0.00001 -0.00001 2.10630 A70 2.09971 -0.00001 0.00000 -0.00002 -0.00002 2.09969 A71 2.07709 0.00001 0.00000 0.00003 0.00003 2.07712 A72 2.10537 -0.00001 0.00000 -0.00001 -0.00001 2.10536 A73 2.07629 -0.00001 0.00000 -0.00001 -0.00001 2.07628 A74 2.10152 0.00001 0.00000 0.00003 0.00003 2.10155 A75 2.08704 0.00005 0.00000 0.00011 0.00011 2.08715 A76 2.10302 -0.00003 0.00000 -0.00005 -0.00005 2.10296 A77 2.09311 -0.00003 0.00000 -0.00006 -0.00006 2.09305 A78 2.08773 0.00005 0.00000 0.00011 0.00011 2.08784 A79 2.10331 -0.00003 0.00000 -0.00005 -0.00005 2.10325 A80 2.09215 -0.00003 0.00000 -0.00006 -0.00006 2.09209 A81 2.09993 -0.00004 0.00000 -0.00009 -0.00009 2.09985 A82 2.09099 0.00002 0.00000 0.00005 0.00005 2.09103 A83 2.09226 0.00002 0.00000 0.00004 0.00004 2.09230 A84 3.14138 0.00000 0.00000 0.00000 0.00000 3.14138 A85 3.14156 0.00000 0.00000 0.00000 0.00000 3.14156 D1 0.00636 0.00000 0.00000 0.00000 0.00000 0.00636 D2 -3.13713 0.00000 0.00000 0.00001 0.00001 -3.13713 D3 -0.00627 -0.00000 0.00000 -0.00000 -0.00000 -0.00627 D4 3.12705 -0.00000 0.00000 -0.00000 -0.00000 3.12705 D5 -2.89426 -0.00000 0.00000 -0.00001 -0.00001 -2.89427 D6 -0.81528 -0.00001 0.00000 -0.00001 -0.00001 -0.81530 D7 1.30708 -0.00000 0.00000 -0.00001 -0.00001 1.30707 D8 3.02964 -0.00001 0.00000 -0.00001 -0.00001 3.02962 D9 0.01421 0.00000 0.00000 0.00000 0.00000 0.01421 D10 -1.02147 0.00001 0.00000 0.00001 0.00001 -1.02146 D11 1.05535 0.00001 0.00000 0.00001 0.00001 1.05536 D12 3.12526 0.00001 0.00000 0.00001 0.00001 3.12527 D13 1.96540 -0.00000 0.00000 -0.00001 -0.00001 1.96539 D14 -2.24097 -0.00000 0.00000 -0.00001 -0.00001 -2.24098 D15 -0.17106 -0.00000 0.00000 -0.00001 -0.00001 -0.17107 D16 -0.02005 -0.00000 0.00000 -0.00000 -0.00000 -0.02006 D17 3.12797 0.00000 0.00000 0.00000 0.00000 3.12797 D18 -3.01976 0.00001 0.00000 0.00002 0.00002 -3.01974 D19 0.12827 0.00001 0.00000 0.00002 0.00002 0.12829 D20 -0.00449 0.00000 0.00000 0.00000 0.00000 -0.00449 D21 3.13908 -0.00000 0.00000 -0.00001 -0.00001 3.13908 D22 -0.00055 -0.00000 0.00000 -0.00000 -0.00000 -0.00055 D23 -3.13531 0.00000 0.00000 0.00001 0.00001 -3.13531 D24 -0.00419 -0.00000 0.00000 -0.00000 -0.00000 -0.00419 D25 3.13210 -0.00000 0.00000 -0.00000 -0.00000 3.13210 D26 0.01614 0.00000 0.00000 0.00000 0.00000 0.01614 D27 -3.13225 -0.00000 0.00000 -0.00001 -0.00001 -3.13226 D28 -0.00732 -0.00000 0.00000 -0.00000 -0.00000 -0.00732 D29 3.13969 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1.25930 D48 -3.04182 0.00001 0.00000 0.00001 0.00001 -3.04181 D49 0.10117 0.00001 0.00000 0.00002 0.00002 0.10119 D50 1.18345 0.00000 0.00000 0.00001 0.00001 1.18346 D51 -1.95674 0.00001 0.00000 0.00001 0.00001 -1.95673 D52 -0.93542 0.00001 0.00000 0.00001 0.00001 -0.93541 D53 2.20757 0.00001 0.00000 0.00002 0.00002 2.20758 D54 1.10751 -0.00000 0.00000 -0.00000 -0.00000 1.10750 D55 -0.99340 -0.00000 0.00000 -0.00000 -0.00000 -0.99340 D56 -3.08639 -0.00000 0.00000 -0.00000 -0.00000 -3.08640 D57 -1.06022 -0.00000 0.00000 -0.00001 -0.00001 -1.06023 D58 3.12206 -0.00000 0.00000 -0.00001 -0.00001 3.12205 D59 1.02907 -0.00000 0.00000 -0.00001 -0.00001 1.02906 D60 -3.12691 -0.00000 0.00000 -0.00001 -0.00001 -3.12692 D61 1.05537 -0.00000 0.00000 -0.00001 -0.00001 1.05536 D62 -1.03763 -0.00000 0.00000 -0.00001 -0.00001 -1.03763 D63 1.85887 0.00000 0.00000 0.00001 0.00001 1.85888 D64 -1.28484 0.00001 0.00000 0.00001 0.00001 -1.28483 D65 -2.26122 0.00000 0.00000 0.00001 0.00001 -2.26122 D66 0.87825 0.00001 0.00000 0.00002 0.00002 0.87826 D67 -0.17621 0.00000 0.00000 0.00001 0.00001 -0.17620 D68 2.96327 0.00001 0.00000 0.00002 0.00002 2.96328 D69 0.00788 0.00000 0.00000 0.00000 0.00000 0.00788 D70 3.14074 0.00000 0.00000 0.00000 0.00000 3.14074 D71 -3.13505 -0.00000 0.00000 -0.00000 -0.00000 -3.13505 D72 -0.00219 -0.00000 0.00000 -0.00000 -0.00000 -0.00219 D73 3.14017 -0.00000 0.00000 -0.00000 -0.00000 3.14017 D74 0.00763 -0.00000 0.00000 -0.00000 -0.00000 0.00763 D75 -0.00010 0.00000 0.00000 0.00000 0.00000 -0.00010 D76 -3.13264 0.00000 0.00000 0.00000 0.00000 -3.13263 D77 3.13585 0.00000 0.00000 0.00000 0.00000 3.13586 D78 -0.00391 0.00000 0.00000 0.00000 0.00000 -0.00391 D79 0.00288 0.00000 0.00000 0.00000 0.00000 0.00288 D80 -3.13689 0.00000 0.00000 0.00000 0.00000 -3.13688 D81 0.00152 -0.00000 0.00000 -0.00000 -0.00000 0.00152 D82 -3.13979 0.00000 0.00000 0.00000 0.00000 -3.13979 D83 3.13390 -0.00000 0.00000 -0.00000 -0.00000 3.13390 D84 -0.00741 0.00000 0.00000 0.00000 0.00000 -0.00741 D85 0.00529 0.00000 0.00000 0.00000 0.00000 0.00529 D86 -3.12716 0.00000 0.00000 0.00000 0.00000 -3.12716 D87 3.13946 -0.00000 0.00000 -0.00001 -0.00001 3.13946 D88 0.00701 -0.00000 0.00000 -0.00001 -0.00001 0.00701 D89 -2.96493 0.00001 0.00000 0.00002 0.00002 -2.96491 D90 0.17667 0.00001 0.00000 0.00003 0.00003 0.17669 D91 0.18435 0.00001 0.00000 0.00003 0.00003 0.18438 D92 -2.95723 0.00002 0.00000 0.00004 0.00004 -2.95719 D93 3.14090 -0.00000 0.00000 -0.00000 -0.00000 3.14090 D94 -0.00131 0.00000 0.00000 0.00000 0.00000 -0.00131 D95 -0.00253 0.00000 0.00000 0.00000 0.00000 -0.00253 D96 3.13844 0.00000 0.00000 0.00000 0.00000 3.13844 D97 3.14017 -0.00000 0.00000 -0.00000 -0.00000 3.14017 D98 -0.00079 -0.00000 0.00000 -0.00000 -0.00000 -0.00079 D99 -0.00170 -0.00000 0.00000 -0.00000 -0.00000 -0.00170 D100 3.14052 -0.00000 0.00000 -0.00000 -0.00000 3.14052 D101 -3.13369 0.00000 0.00000 0.00000 0.00000 -3.13369 D102 0.02076 0.00000 0.00000 0.00001 0.00001 0.02076 D103 0.00789 0.00000 0.00000 0.00000 0.00000 0.00789 D104 -3.12085 0.00000 0.00000 0.00000 0.00000 -3.12084 D105 3.13531 -0.00000 0.00000 -0.00001 -0.00001 3.13530 D106 -0.00364 -0.00000 0.00000 -0.00000 -0.00000 -0.00364 D107 -0.00628 -0.00000 0.00000 -0.00000 -0.00000 -0.00628 D108 3.13796 0.00000 0.00000 0.00000 0.00000 3.13796 D109 -0.00424 0.00000 0.00000 0.00000 0.00000 -0.00424 D110 -3.13947 0.00000 0.00000 0.00000 0.00000 -3.13946 D111 3.12466 -0.00000 0.00000 -0.00000 -0.00000 3.12466 D112 -0.01057 0.00000 0.00000 0.00000 0.00000 -0.01056 D113 0.00105 0.00000 0.00000 0.00000 0.00000 0.00106 D114 -3.13898 0.00000 0.00000 0.00000 0.00000 -3.13898 D115 3.13996 -0.00000 0.00000 -0.00000 -0.00000 3.13996 D116 -0.00007 -0.00000 0.00000 -0.00000 -0.00000 -0.00007 D117 -0.00109 -0.00000 0.00000 -0.00000 -0.00000 -0.00109 D118 -3.13962 -0.00000 0.00000 -0.00000 -0.00000 -3.13962 D119 3.13417 -0.00000 0.00000 -0.00000 -0.00000 3.13417 D120 -0.00436 -0.00000 0.00000 -0.00000 -0.00000 -0.00437 D121 0.00268 -0.00000 0.00000 -0.00000 -0.00000 0.00268 D122 3.14121 -0.00000 0.00000 -0.00000 -0.00000 3.14121 D123 -3.14046 -0.00000 0.00000 -0.00000 -0.00000 -3.14047 D124 -0.00193 -0.00000 0.00000 -0.00000 -0.00000 -0.00193 Item Value Threshold Converged? Maximum Force 0.023293 0.000002 NO RMS Force 0.001445 0.000001 NO Maximum Displacement 0.044387 0.000006 NO RMS Displacement 0.003137 0.000004 NO Predicted change in Energy=-7.325719D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.754446 -1.550649 2.613417 2 9 0 -3.556217 -0.923896 1.740705 3 9 0 -6.939043 -0.986144 -1.491385 4 8 0 -0.784051 0.307063 -1.221755 5 7 0 -2.202906 2.003418 0.786835 6 7 0 1.568354 -1.038564 0.239494 7 7 0 -1.992668 2.743549 -0.321158 8 7 0 -3.828078 3.466192 0.769627 9 7 0 8.710095 0.782754 -1.740056 10 6 0 -1.506888 -0.179862 -0.117302 11 6 0 -0.867931 -1.539020 0.288410 12 6 0 -1.387346 0.832411 1.047327 13 6 0 -2.976685 -0.397465 -0.489826 14 6 0 -0.780811 -2.488419 -0.909181 15 6 0 0.497440 -1.350985 0.898874 16 6 0 -3.935179 -0.763954 0.452945 17 6 0 -3.420623 -0.237493 -1.803081 18 6 0 2.667375 -0.932777 1.068244 19 6 0 -5.270567 -0.967877 0.152686 20 6 0 -4.752329 -0.433108 -2.158093 21 6 0 -3.306185 2.437011 1.415389 22 6 0 2.413142 -1.172683 2.391149 23 6 0 -5.652540 -0.795016 -1.169137 24 6 0 3.972199 -0.574575 0.480809 25 6 0 -2.991063 3.609505 -0.286755 26 6 0 5.155352 -0.656049 1.226942 27 6 0 4.033074 -0.143587 -0.850520 28 6 0 6.372282 -0.306996 0.663284 29 6 0 5.245827 0.206377 -1.425140 30 6 0 6.418860 0.126491 -0.667090 31 6 0 7.679737 0.487664 -1.257698 32 1 0 -1.520767 -1.972605 1.053325 33 1 0 -0.342671 1.141804 1.131605 34 1 0 -1.718064 0.404469 1.993604 35 1 0 -0.119709 -2.067495 -1.667369 36 1 0 -1.769603 -2.646053 -1.345869 37 1 0 -0.382088 -3.453951 -0.590911 38 1 0 -1.022201 1.243652 -1.337792 39 1 0 -2.694605 0.039031 -2.558554 40 1 0 -5.981092 -1.248044 0.920021 41 1 0 -5.094203 -0.309925 -3.178510 42 1 0 -3.675659 1.981763 2.323788 43 1 0 3.091874 -1.141460 3.230468 44 1 0 -3.111743 4.368179 -1.046507 45 1 0 5.132086 -1.005748 2.253324 46 1 0 3.116502 -0.085067 -1.425520 47 1 0 7.286098 -0.373094 1.242836 48 1 0 5.290371 0.542044 -2.455122 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.442551 0.000000 3 F 8.738297 4.679081 0.000000 4 O 4.530630 4.239850 6.295158 0.000000 5 N 4.971289 3.363105 6.046385 2.987508 0.000000 6 N 2.561287 5.341161 8.681848 3.078923 4.876026 7 N 5.882049 4.488442 6.304497 2.865012 1.348942 8 N 7.040438 4.504417 5.883331 4.817862 2.186593 9 N 9.364286 12.864321 15.750758 9.520175 11.268043 10 C 3.801251 2.864528 5.660964 1.406914 2.463456 11 C 2.835119 3.116796 6.350728 2.386558 3.818305 12 C 3.566355 2.875654 6.369737 2.405969 1.450603 13 C 4.988115 2.363949 4.129158 2.416552 2.827160 14 C 3.955392 4.143972 6.365502 2.812905 5.007537 15 C 1.745158 4.162116 7.819702 2.981344 4.307718 16 C 5.222941 1.351858 3.585107 3.725762 3.281859 17 C 6.217799 3.612194 3.610667 2.754268 3.634856 18 C 2.535473 6.259822 9.941721 4.323614 5.693862 19 C 6.534187 2.337249 2.342460 4.862446 4.317555 20 C 7.371620 4.107576 2.352035 4.143888 4.594433 21 C 5.815963 3.385859 5.776243 4.225206 1.341756 22 C 1.715674 6.009844 10.127796 5.046263 5.828323 23 C 7.478514 3.588643 1.339950 4.991947 4.853559 24 C 3.981793 7.641100 11.095682 5.128151 6.698629 25 C 7.004786 4.998171 6.177190 4.080594 2.086457 26 C 4.700064 8.730814 12.400511 6.496169 7.836480 27 C 4.972735 8.057336 11.023066 4.852381 6.795441 28 C 6.075341 10.005822 13.501675 7.425870 8.881842 29 C 6.290436 9.422105 12.243266 6.034147 7.975325 30 C 6.757226 10.315180 13.429482 7.226492 8.942684 31 C 8.191454 11.714503 14.694743 8.465791 10.205110 32 H 2.790793 2.390677 6.066826 3.303881 4.042906 33 H 3.263240 3.868461 7.410828 2.535727 2.078874 34 H 3.212469 2.281954 6.429431 3.349687 2.061068 35 H 4.399592 4.973165 6.906780 2.505684 5.189910 36 H 4.821481 3.960397 5.431352 3.115704 5.133591 37 H 3.896407 4.681101 7.063610 3.834680 5.915779 38 H 5.155254 4.538352 6.324919 0.973334 2.546635 39 H 6.416567 4.489235 4.495007 2.347145 3.910526 40 H 6.951736 2.580430 2.607900 5.832221 4.986425 41 H 8.324212 5.190475 2.589806 4.773571 5.425414 42 H 5.673416 2.965992 5.832126 4.872052 2.128777 43 H 2.451888 6.816438 11.087800 6.078100 6.625427 44 H 7.960840 5.997679 6.596584 4.684178 3.127175 45 H 4.426095 8.703797 12.638647 6.985723 8.062740 46 H 4.903086 7.433289 10.096052 3.925507 6.128001 47 H 6.776992 10.867707 14.498498 8.465467 9.792699 48 H 7.116465 9.900305 12.362148 6.202823 8.294281 6 7 8 9 10 6 N 0.000000 7 N 5.224900 0.000000 8 N 7.049492 2.254052 0.000000 9 N 7.631532 10.973018 13.065417 0.000000 10 C 3.212753 2.970500 4.412287 10.389740 0.000000 11 C 2.487636 4.469565 5.834911 10.062002 1.555693 12 C 3.590167 2.427265 3.601540 10.475223 1.547691 13 C 4.647612 3.295862 4.151980 11.812571 1.531806 14 C 2.990002 5.402579 6.896494 10.073144 2.546311 15 C 1.295857 4.945131 6.475492 8.886197 2.534062 16 C 5.514512 4.083523 4.243335 12.926891 2.561824 17 C 5.450111 3.622398 4.527927 12.173709 2.550990 18 C 1.380531 6.096048 7.850541 6.880702 4.404188 19 C 6.839837 4.974317 4.703441 14.216402 3.854755 20 C 6.787196 4.591428 4.962895 13.523680 3.842115 21 C 6.101105 2.198838 1.322344 12.533332 3.526278 22 C 2.315443 6.488810 7.943634 7.780887 4.758640 23 C 7.361037 5.160928 5.024476 14.460311 4.321019 24 C 2.460080 6.872608 8.789513 5.405760 5.525752 25 C 6.532210 1.322065 1.355387 12.125169 4.073180 26 C 3.740044 8.065238 9.894646 4.848652 6.813163 27 C 2.839712 6.702637 8.800744 4.850145 5.588390 28 C 4.877757 8.958088 10.876377 3.525474 7.918762 29 C 4.224298 7.749311 9.888333 3.525980 6.889033 30 C 5.070173 8.816034 10.872786 2.613752 7.950698 31 C 6.474563 9.976049 12.058668 1.175323 9.281173 32 H 3.328276 4.934978 5.914785 10.957441 2.141142 33 H 3.033460 2.720036 4.204981 9.504101 2.159160 34 H 3.994971 3.302246 3.914642 11.082862 2.200446 35 H 2.746704 5.335392 7.093141 9.278720 2.808939 36 H 4.029808 5.490683 6.787649 11.033412 2.767760 37 H 3.213703 6.409036 7.849477 10.096435 3.494158 38 H 3.795697 2.055491 4.153774 9.751505 1.936727 39 H 5.211823 3.579536 4.909886 11.458196 2.723656 40 H 7.582950 5.777618 5.184796 15.067553 4.715459 41 H 7.523518 5.206504 5.608023 13.921988 4.717705 42 H 6.400494 3.226223 2.154571 13.090430 3.916007 43 H 3.358218 7.318463 8.670174 7.744231 5.768955 44 H 7.265670 2.101876 2.150594 12.373041 4.911584 45 H 4.093505 8.452651 10.123445 5.652253 7.097741 46 H 2.465399 5.943426 8.102919 5.669244 4.805846 47 H 5.843129 9.912368 11.768133 3.501627 8.899659 48 H 4.859289 7.902093 10.104244 3.501968 7.224215 11 12 13 14 15 11 C 0.000000 12 C 2.543508 0.000000 13 C 2.521041 2.530106 0.000000 14 C 1.530743 3.901759 3.061015 0.000000 15 C 1.507402 2.888196 3.860989 2.489327 0.000000 16 C 3.167935 3.064820 1.393500 3.844374 4.493503 17 C 3.547470 3.661111 1.395460 3.582503 4.887907 18 C 3.670703 4.422340 5.879588 4.268515 2.216349 19 C 4.441602 4.372736 2.449507 4.857728 5.828676 20 C 4.721967 4.816572 2.436657 4.642956 6.143909 21 C 4.798332 2.528271 3.431132 6.003416 5.392890 22 C 3.914225 4.502219 6.160457 4.777518 2.434870 23 C 5.056725 5.074752 2.789213 5.164198 6.512144 24 C 4.939032 5.570034 7.018582 5.309047 3.584905 25 C 5.598734 3.473317 4.012138 6.515928 6.179145 26 C 6.159579 6.712278 8.315298 6.569523 4.720880 27 C 5.221518 5.825406 7.023623 5.354920 4.125397 28 C 7.353849 7.852233 9.420246 7.641858 5.971531 29 C 6.584884 7.106616 8.297538 6.621820 5.511225 30 C 7.535531 8.023366 9.411813 7.663656 6.300666 31 C 8.919671 9.361837 10.720654 8.975490 7.721194 32 H 1.095119 2.808194 2.642363 2.159868 2.117410 33 H 2.858968 1.092782 3.454913 4.187517 2.640823 34 H 2.721684 1.089931 2.897353 4.203976 3.031255 35 H 2.159675 4.169645 3.512538 1.090450 2.734935 36 H 2.170115 4.239483 2.691840 1.092362 3.443190 37 H 2.162454 4.697581 4.010519 1.092029 2.723141 38 H 3.226701 2.447702 2.689297 3.764351 3.747549 39 H 3.732585 3.916728 2.133010 3.573660 4.906639 40 H 5.160235 5.044502 3.426020 5.650437 6.479385 41 H 5.602820 5.736150 3.423531 5.338637 6.998238 42 H 4.941864 2.861248 3.750429 6.230150 5.527417 43 H 4.949122 5.359634 7.156921 5.826550 3.494469 44 H 6.458459 4.456381 4.799947 7.243275 7.037012 45 H 6.336045 6.880135 8.581786 6.867468 4.840834 46 H 4.574630 5.219329 6.172524 4.607793 3.723553 47 H 8.292075 8.759002 10.408047 8.612828 6.867348 48 H 7.055670 7.546083 8.549227 6.959374 6.148580 16 17 18 19 20 16 C 0.000000 17 C 2.373095 0.000000 18 C 6.633311 6.766952 0.000000 19 C 1.383835 2.789404 7.990644 0.000000 20 C 2.755851 1.392027 8.106227 2.427808 0.000000 21 C 3.401192 4.186241 6.867270 4.128738 4.806109 22 C 6.650179 7.245617 1.368308 8.005751 8.519774 23 C 2.362508 2.386246 8.616602 1.386723 1.385421 24 C 7.909695 7.744908 1.475112 9.256948 9.115987 25 C 4.534937 4.157302 7.381481 5.132414 4.790270 26 C 9.124060 9.105140 2.508345 10.485754 10.472359 27 C 8.097959 7.514904 2.483871 9.393807 8.886893 28 C 10.319729 10.098949 3.779144 11.672763 11.477501 29 C 9.421232 8.686035 3.763383 10.698736 10.045361 30 C 10.452439 9.911527 4.266974 11.769128 11.284135 31 C 11.806741 11.137383 5.705387 13.107943 12.498592 32 H 2.765986 3.844362 4.315321 3.985176 4.808976 33 H 4.122937 4.470864 3.656265 5.449146 5.722547 34 H 2.941843 4.210183 4.677242 4.229963 5.210076 35 H 4.555520 3.776686 4.066817 5.572531 4.936922 36 H 3.386406 2.955684 5.333857 4.161573 3.801774 37 H 4.577137 4.587772 4.290494 5.534503 5.539004 38 H 3.965181 2.857046 4.913128 5.016074 4.171123 39 H 3.354540 1.083655 6.545908 3.873018 2.148839 40 H 2.153663 3.872015 8.655481 1.082655 3.413029 41 H 3.838873 2.167470 8.869327 3.400128 1.083191 42 H 3.332621 4.692673 7.092603 3.994720 5.203660 43 H 7.565488 8.280481 2.213359 8.912535 9.543053 44 H 5.409731 4.677609 8.122223 5.879802 5.194179 45 H 9.247439 9.497024 2.735789 10.612695 10.839289 46 H 7.329101 6.549793 2.671926 8.579803 7.910518 47 H 11.255833 11.132379 4.655785 12.617925 12.509742 48 H 9.760802 8.770077 4.633499 10.982437 10.094303 21 22 23 24 25 21 C 0.000000 22 C 6.833207 0.000000 23 C 4.757221 8.824597 0.000000 24 C 7.932085 2.537280 9.767626 0.000000 25 C 2.090774 7.697138 5.221289 8.159823 0.000000 26 C 9.011112 3.023574 11.071180 1.401143 9.319351 27 C 8.102997 3.767179 9.712724 1.400677 7.983861 28 C 10.088011 4.405646 12.173425 2.421836 10.193811 29 C 9.283385 4.948734 10.947270 2.421705 8.984629 30 C 10.210373 5.204464 12.116927 2.792008 10.041050 31 C 11.473267 6.618751 13.394130 4.230437 11.160404 32 H 4.771113 4.231465 4.837107 5.696924 5.926005 33 H 3.246616 3.812848 6.102409 4.689094 3.887837 34 H 2.643424 4.439856 5.188622 5.968767 4.134346 35 H 6.320412 4.866991 5.699093 4.856665 6.509924 36 H 5.985246 5.799265 4.305203 6.371504 6.461091 37 H 6.875974 4.680831 5.931438 5.329091 7.536025 38 H 3.771033 5.616517 5.062079 5.617589 3.252439 39 H 4.681513 7.215047 3.372757 7.352587 4.242316 40 H 4.580409 8.522504 2.162814 9.985714 5.830297 41 H 5.643277 9.387529 2.141175 9.780609 5.305410 42 H 1.081180 6.857739 4.880480 8.271710 3.151689 43 H 7.552160 1.079864 9.794964 2.942270 8.482019 44 H 3.134987 8.546519 5.755802 8.771872 1.080450 45 H 9.152003 2.727548 11.316617 2.161725 9.681845 46 H 7.462075 4.030458 8.801469 2.146142 7.228348 47 H 10.960061 5.069878 13.168295 3.406348 11.127479 48 H 9.616264 5.891101 11.099044 3.406480 9.093585 26 27 28 29 30 26 C 0.000000 27 C 2.416190 0.000000 28 C 1.385809 2.791093 0.000000 29 C 2.790251 1.386878 2.427750 0.000000 30 C 2.407525 2.408020 1.399991 1.398938 0.000000 31 C 3.722101 3.723228 2.455829 2.455826 1.438429 32 H 6.806910 6.149398 8.076299 7.528449 8.390691 33 H 5.785293 4.972745 6.885415 6.216372 7.069969 34 H 6.996879 6.439333 8.229801 7.760337 8.565401 35 H 6.180250 4.649116 7.118795 5.832508 6.969004 36 H 7.650782 6.338673 8.706214 7.573566 8.671716 37 H 6.464989 5.524451 7.556311 6.765158 7.686238 38 H 6.953337 5.264758 7.815830 6.353877 7.554289 39 H 8.742708 6.943515 9.628521 8.022662 9.308090 40 H 11.156391 10.229280 12.391825 11.561091 12.576449 41 H 11.161594 9.420955 12.092959 10.500338 11.791875 42 H 9.281588 8.603367 10.438238 9.838667 10.690496 43 H 2.916793 4.305354 4.248275 5.303853 5.278967 44 H 9.937620 8.452387 10.711086 9.344139 10.438786 45 H 1.084570 3.403675 2.134143 3.874697 3.386232 46 H 3.393889 1.083584 3.874591 2.149177 3.394928 47 H 2.149511 3.875175 1.084117 3.408312 2.156271 48 H 3.874436 2.150728 3.408205 1.084214 2.154816 31 32 33 34 35 31 C 0.000000 32 H 9.800155 0.000000 33 H 8.396172 3.330703 0.000000 34 H 9.944675 2.563890 1.782810 0.000000 35 H 8.217544 3.061723 4.264220 4.697667 0.000000 36 H 9.955802 2.504312 4.745721 4.523320 1.777707 37 H 8.998553 2.488873 4.908114 4.832386 1.774786 38 H 8.735083 4.038604 2.563212 3.505233 3.447726 39 H 10.465204 4.297703 4.512758 4.670046 3.444090 40 H 13.941787 4.520759 6.127637 4.696466 6.459250 41 H 12.942149 5.782939 6.577360 6.217672 5.488004 42 H 12.000184 4.679174 3.638082 2.535558 6.706013 43 H 6.621644 5.167902 4.627593 5.201464 5.929639 44 H 11.469919 6.866297 4.777177 5.186098 7.124299 45 H 4.587819 6.829002 5.986919 6.998623 6.639315 46 H 4.602097 5.586747 4.473252 5.941641 3.802838 47 H 2.673673 8.952945 7.778523 9.068804 8.135495 48 H 2.673173 8.063762 6.704885 8.302304 6.057988 36 37 38 39 40 36 H 0.000000 37 H 1.774221 0.000000 38 H 3.960868 4.799485 0.000000 39 H 3.088027 4.628205 2.395477 0.000000 40 H 4.982502 6.204659 5.991399 4.955607 0.000000 41 H 4.457470 6.227729 4.731072 2.502835 4.297045 42 H 6.206135 6.992144 4.581791 5.345460 4.209185 43 H 6.844020 5.658530 6.594192 8.269805 9.363132 44 H 7.147755 8.297246 3.770106 4.604542 6.606236 45 H 7.954754 6.670044 7.472026 9.246775 11.195497 46 H 5.517156 4.928091 4.347650 5.921836 9.466800 47 H 9.688832 8.464950 8.848805 10.688071 13.299929 48 H 7.825448 7.184709 6.448973 8.001473 11.901340 41 42 43 44 45 41 H 0.000000 42 H 6.126939 0.000000 43 H 10.429684 7.508402 0.000000 44 H 5.510013 4.167956 9.334532 0.000000 45 H 11.600258 9.300891 2.266207 10.379243 0.000000 46 H 8.398763 8.028858 4.774390 7.665904 4.294663 47 H 13.146260 11.263834 4.704529 11.654864 2.461931 48 H 10.444545 10.261601 6.324042 9.339112 4.958848 46 47 48 46 H 0.000000 47 H 4.958691 0.000000 48 H 2.485770 4.300616 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2892421 0.0617211 0.0598271 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3107.3329318927 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : TetraHydroFuran, Eps= 7.425700 Eps(inf)= 1.974025 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-44069.chk" B after Tr= 0.000427 0.000147 -0.000219 Rot= 1.000000 -0.000006 -0.000012 -0.000010 Ang= -0.00 deg. ExpMin= 1.17D-01 ExpMax= 2.19D+04 ExpMxC= 3.30D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 1009 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 1009 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= 41425968. Iteration 1 A*A^-1 deviation from unit magnitude is 3.44D-15 for 2038. Iteration 1 A*A^-1 deviation from orthogonality is 3.77D-15 for 3500 808. Iteration 1 A^-1*A deviation from unit magnitude is 3.22D-15 for 2038. Iteration 1 A^-1*A deviation from orthogonality is 1.98D-15 for 1310 824. Error on total polarization charges = 0.00946 SCF Done: E(RM062X) = -1794.87932448 A.U. after 10 cycles NFock= 10 Conv=0.84D-08 -V/T= 2.0070 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000038444 0.000002221 0.000002740 2 9 0.000002350 -0.000004293 -0.000000371 3 9 0.000002715 0.000001893 0.000001175 4 8 0.000005222 -0.000001898 0.000005549 5 7 0.000024507 0.000019204 0.000029548 6 7 0.000002847 0.000008565 -0.000011823 7 7 -0.000004051 -0.000004087 -0.000002014 8 7 -0.000000217 -0.000005307 0.000004977 9 7 -0.035992959 -0.010304813 0.016851085 10 6 0.000003429 0.000003249 -0.000006296 11 6 0.000000083 0.000000083 -0.000003992 12 6 -0.000004740 -0.000010126 -0.000009922 13 6 -0.000005336 0.000014131 0.000010886 14 6 0.000011611 -0.000001057 -0.000002703 15 6 0.000017979 -0.000006737 -0.000012953 16 6 -0.000002635 0.000005797 0.000000736 17 6 0.000002151 -0.000010583 -0.000002960 18 6 0.000015429 -0.000005784 -0.000044245 19 6 0.000001021 -0.000001347 0.000000244 20 6 0.000000385 0.000003537 0.000000508 21 6 -0.000014536 -0.000012740 -0.000007895 22 6 -0.000013647 0.000005400 0.000028564 23 6 -0.000002480 -0.000000623 -0.000000301 24 6 -0.000100646 -0.000023442 0.000045894 25 6 -0.000000275 -0.000001460 0.000003383 26 6 0.000168633 0.000017675 -0.000007793 27 6 0.000101780 0.000057710 -0.000114615 28 6 -0.000012646 -0.000135212 0.000418948 29 6 -0.000373854 0.000029429 -0.000246075 30 6 0.000900011 0.000256530 -0.000415499 31 6 0.035219318 0.010089259 -0.016490605 32 1 -0.000012085 -0.000000046 -0.000012100 33 1 -0.000000240 0.000003214 -0.000000467 34 1 0.000003955 -0.000004311 0.000002071 35 1 -0.000004140 0.000004266 -0.000004567 36 1 0.000000125 -0.000000980 0.000001962 37 1 0.000003675 0.000001877 -0.000004965 38 1 -0.000007655 0.000001023 -0.000003418 39 1 -0.000000891 0.000003071 0.000000493 40 1 0.000000164 -0.000000389 0.000000068 41 1 -0.000000170 0.000002251 0.000000651 42 1 0.000004739 0.000002462 0.000007774 43 1 0.000002296 -0.000006099 0.000002961 44 1 -0.000000293 0.000001024 0.000005831 45 1 0.000019564 0.000002808 -0.000012947 46 1 0.000013118 0.000005845 -0.000010948 47 1 -0.000009356 -0.000002127 -0.000007251 48 1 -0.000002700 0.000000937 0.000010678 ------------------------------------------------------------------- Cartesian Forces: Max 0.035992959 RMS 0.004788077 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.041057155 RMS 0.002547091 Search for a local minimum. Step number 151 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 63 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 -1 0 0 0 -1 0 0 -1 0 -1 -1 0 0 -1 0 -1 0 Use linear search instead of GDIIS. Skip linear search -- no minimum in search direction. Steepest descent instead of Quadratic search. Steepest descent step scaled to max of 0.05000. Iteration 1 RMS(Cart)= 0.00313913 RMS(Int)= 0.00000014 Iteration 2 RMS(Cart)= 0.00000029 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29787 0.00002 0.00000 0.00002 0.00002 3.29789 R2 3.24215 -0.00004 0.00000 -0.00005 -0.00005 3.24211 R3 2.55464 0.00000 0.00000 0.00000 0.00000 2.55464 R4 2.53214 -0.00000 0.00000 -0.00000 -0.00000 2.53213 R5 2.65868 -0.00000 0.00000 -0.00000 -0.00000 2.65868 R6 1.83933 0.00000 0.00000 0.00000 0.00000 1.83934 R7 2.54913 0.00000 0.00000 0.00000 0.00000 2.54913 R8 2.74124 -0.00000 0.00000 -0.00001 -0.00001 2.74124 R9 2.53555 0.00000 0.00000 0.00000 0.00000 2.53555 R10 2.44882 -0.00002 0.00000 -0.00003 -0.00003 2.44879 R11 2.60883 -0.00002 0.00000 -0.00002 -0.00002 2.60880 R12 2.49834 -0.00000 0.00000 -0.00000 -0.00000 2.49834 R13 2.49887 -0.00000 0.00000 -0.00000 -0.00000 2.49886 R14 2.56131 0.00000 0.00000 0.00000 0.00000 2.56131 R15 2.22104 -0.04106 0.00000 -0.05000 -0.05000 2.17104 R16 2.93983 -0.00000 0.00000 -0.00000 -0.00000 2.93983 R17 2.92471 0.00000 0.00000 0.00000 0.00000 2.92471 R18 2.89469 -0.00000 0.00000 -0.00000 -0.00000 2.89469 R19 2.89269 0.00000 0.00000 0.00000 0.00000 2.89269 R20 2.84858 -0.00000 0.00000 -0.00001 -0.00001 2.84857 R21 2.06948 -0.00000 0.00000 -0.00000 -0.00000 2.06948 R22 2.06506 0.00000 0.00000 0.00000 0.00000 2.06506 R23 2.05967 0.00000 0.00000 0.00000 0.00000 2.05967 R24 2.63333 -0.00000 0.00000 -0.00000 -0.00000 2.63333 R25 2.63704 0.00000 0.00000 0.00000 0.00000 2.63704 R26 2.06065 0.00000 0.00000 0.00000 0.00000 2.06065 R27 2.06426 -0.00000 0.00000 -0.00000 -0.00000 2.06426 R28 2.06364 -0.00000 0.00000 -0.00000 -0.00000 2.06364 R29 2.61507 -0.00000 0.00000 -0.00000 -0.00000 2.61507 R30 2.63055 -0.00000 0.00000 -0.00000 -0.00000 2.63055 R31 2.04781 -0.00000 0.00000 -0.00000 -0.00000 2.04781 R32 2.58573 0.00001 0.00000 0.00002 0.00002 2.58574 R33 2.78756 -0.00008 0.00000 -0.00010 -0.00010 2.78746 R34 2.62053 0.00000 0.00000 0.00000 0.00000 2.62053 R35 2.04592 -0.00000 0.00000 -0.00000 -0.00000 2.04592 R36 2.61807 0.00000 0.00000 0.00000 0.00000 2.61807 R37 2.04693 -0.00000 0.00000 -0.00000 -0.00000 2.04693 R38 2.04313 0.00000 0.00000 0.00000 0.00000 2.04313 R39 2.04065 0.00000 0.00000 0.00001 0.00001 2.04065 R40 2.64778 0.00013 0.00000 0.00015 0.00015 2.64793 R41 2.64690 0.00012 0.00000 0.00015 0.00015 2.64704 R42 2.04175 -0.00000 0.00000 -0.00000 -0.00000 2.04175 R43 2.61880 -0.00016 0.00000 -0.00019 -0.00019 2.61861 R44 2.04954 -0.00001 0.00000 -0.00002 -0.00002 2.04952 R45 2.62082 -0.00015 0.00000 -0.00019 -0.00019 2.62063 R46 2.04768 -0.00001 0.00000 -0.00001 -0.00001 2.04767 R47 2.64560 0.00030 0.00000 0.00037 0.00037 2.64597 R48 2.04868 -0.00001 0.00000 -0.00001 -0.00001 2.04867 R49 2.64361 0.00031 0.00000 0.00038 0.00038 2.64399 R50 2.04887 -0.00001 0.00000 -0.00001 -0.00001 2.04885 R51 2.71824 -0.00088 0.00000 -0.00107 -0.00107 2.71716 A1 1.56069 0.00000 0.00000 0.00001 0.00001 1.56070 A2 1.87644 -0.00000 0.00000 -0.00000 -0.00000 1.87644 A3 2.09763 -0.00000 0.00000 -0.00000 -0.00000 2.09762 A4 1.91307 0.00000 0.00000 0.00000 0.00000 1.91307 A5 2.26405 0.00000 0.00000 0.00000 0.00000 2.26405 A6 1.95078 -0.00002 0.00000 -0.00003 -0.00003 1.95076 A7 1.79293 -0.00000 0.00000 -0.00000 -0.00000 1.79293 A8 1.79177 0.00000 0.00000 0.00000 0.00000 1.79177 A9 1.87138 -0.00000 0.00000 -0.00000 -0.00000 1.87138 A10 1.90146 -0.00000 0.00000 -0.00000 -0.00000 1.90146 A11 1.92968 0.00000 0.00000 0.00000 0.00000 1.92968 A12 1.92139 0.00000 0.00000 0.00000 0.00000 1.92140 A13 1.91071 -0.00000 0.00000 -0.00000 -0.00000 1.91071 A14 1.92840 -0.00000 0.00000 -0.00000 -0.00000 1.92840 A15 1.94036 0.00000 0.00000 0.00000 0.00000 1.94036 A16 1.94836 -0.00000 0.00000 -0.00000 -0.00000 1.94836 A17 1.85794 0.00000 0.00000 0.00000 0.00000 1.85794 A18 1.92054 -0.00000 0.00000 -0.00000 -0.00000 1.92054 A19 1.91222 -0.00000 0.00000 -0.00000 -0.00000 1.91222 A20 1.88229 0.00000 0.00000 0.00000 0.00000 1.88230 A21 1.92776 -0.00000 0.00000 -0.00000 -0.00000 1.92776 A22 1.89945 -0.00000 0.00000 -0.00000 -0.00000 1.89945 A23 1.87787 0.00000 0.00000 0.00000 0.00000 1.87787 A24 1.89341 0.00000 0.00000 0.00000 0.00000 1.89342 A25 1.95312 0.00000 0.00000 0.00000 0.00000 1.95312 A26 1.91164 -0.00000 0.00000 -0.00000 -0.00000 1.91164 A27 2.13272 -0.00000 0.00000 -0.00000 -0.00000 2.13272 A28 2.11511 0.00000 0.00000 0.00000 0.00000 2.11511 A29 2.03535 0.00000 0.00000 0.00000 0.00000 2.03535 A30 1.91672 0.00000 0.00000 0.00000 0.00000 1.91672 A31 1.92916 -0.00000 0.00000 -0.00000 -0.00000 1.92916 A32 1.91892 0.00000 0.00000 0.00000 0.00000 1.91893 A33 1.90343 0.00000 0.00000 0.00000 0.00000 1.90343 A34 1.89925 0.00000 0.00000 0.00000 0.00000 1.89925 A35 1.89592 0.00000 0.00000 0.00000 0.00000 1.89592 A36 1.98864 0.00001 0.00000 0.00001 0.00001 1.98865 A37 2.11413 0.00000 0.00000 0.00000 0.00000 2.11413 A38 2.18041 -0.00001 0.00000 -0.00001 -0.00001 2.18040 A39 2.07461 -0.00000 0.00000 -0.00000 -0.00000 2.07461 A40 2.04853 0.00000 0.00000 0.00000 0.00000 2.04853 A41 2.16002 -0.00000 0.00000 -0.00000 -0.00000 2.16002 A42 2.12733 -0.00000 0.00000 -0.00000 -0.00000 2.12733 A43 2.06258 0.00000 0.00000 0.00000 0.00000 2.06258 A44 2.09324 0.00000 0.00000 0.00000 0.00000 2.09324 A45 2.00319 0.00003 0.00000 0.00004 0.00004 2.00323 A46 2.07571 -0.00002 0.00000 -0.00003 -0.00003 2.07568 A47 2.20426 -0.00001 0.00000 -0.00001 -0.00001 2.20425 A48 2.04234 -0.00000 0.00000 -0.00000 -0.00000 2.04234 A49 2.11491 0.00000 0.00000 0.00000 0.00000 2.11491 A50 2.12594 0.00000 0.00000 0.00000 0.00000 2.12594 A51 2.06721 -0.00000 0.00000 -0.00000 -0.00000 2.06721 A52 2.12494 -0.00000 0.00000 -0.00000 -0.00000 2.12494 A53 2.09104 0.00000 0.00000 0.00000 0.00000 2.09104 A54 1.92545 -0.00000 0.00000 -0.00000 -0.00000 1.92545 A55 2.13947 0.00000 0.00000 0.00000 0.00000 2.13948 A56 2.21824 0.00000 0.00000 0.00000 0.00000 2.21824 A57 1.92145 -0.00002 0.00000 -0.00002 -0.00002 1.92142 A58 2.10987 0.00001 0.00000 0.00001 0.00001 2.10987 A59 2.25184 0.00001 0.00000 0.00002 0.00002 2.25185 A60 2.06681 -0.00000 0.00000 -0.00000 -0.00000 2.06681 A61 2.08225 -0.00000 0.00000 -0.00000 -0.00000 2.08225 A62 2.13413 0.00000 0.00000 0.00000 0.00000 2.13413 A63 2.11853 -0.00004 0.00000 -0.00004 -0.00004 2.11849 A64 2.08481 -0.00006 0.00000 -0.00007 -0.00007 2.08474 A65 2.07984 0.00009 0.00000 0.00011 0.00011 2.07995 A66 2.00136 0.00000 0.00000 0.00000 0.00000 2.00136 A67 2.12467 -0.00000 0.00000 -0.00000 -0.00000 2.12467 A68 2.15715 0.00000 0.00000 0.00000 0.00000 2.15715 A69 2.10630 0.00001 0.00000 0.00001 0.00001 2.10632 A70 2.09969 0.00001 0.00000 0.00002 0.00002 2.09971 A71 2.07712 -0.00002 0.00000 -0.00003 -0.00003 2.07709 A72 2.10536 0.00001 0.00000 0.00001 0.00001 2.10537 A73 2.07628 0.00001 0.00000 0.00001 0.00001 2.07629 A74 2.10155 -0.00002 0.00000 -0.00003 -0.00003 2.10152 A75 2.08715 -0.00009 0.00000 -0.00011 -0.00011 2.08704 A76 2.10296 0.00004 0.00000 0.00005 0.00005 2.10302 A77 2.09305 0.00005 0.00000 0.00006 0.00006 2.09311 A78 2.08784 -0.00009 0.00000 -0.00011 -0.00011 2.08773 A79 2.10325 0.00005 0.00000 0.00005 0.00005 2.10331 A80 2.09209 0.00005 0.00000 0.00006 0.00006 2.09215 A81 2.09985 0.00007 0.00000 0.00009 0.00009 2.09993 A82 2.09103 -0.00004 0.00000 -0.00005 -0.00005 2.09099 A83 2.09230 -0.00003 0.00000 -0.00004 -0.00004 2.09226 A84 3.14138 -0.00000 0.00000 -0.00000 -0.00000 3.14138 A85 3.14156 -0.00000 0.00000 -0.00000 -0.00000 3.14155 D1 0.00636 -0.00000 0.00000 -0.00000 -0.00000 0.00636 D2 -3.13713 0.00000 0.00000 0.00000 0.00000 -3.13713 D3 -0.00627 0.00000 0.00000 0.00000 0.00000 -0.00627 D4 3.12705 -0.00000 0.00000 -0.00000 -0.00000 3.12705 D5 -2.89427 -0.00001 0.00000 -0.00001 -0.00001 -2.89427 D6 -0.81530 -0.00000 0.00000 -0.00001 -0.00001 -0.81530 D7 1.30707 -0.00000 0.00000 -0.00000 -0.00000 1.30707 D8 3.02962 -0.00001 0.00000 -0.00001 -0.00001 3.02961 D9 0.01421 0.00000 0.00000 0.00000 0.00000 0.01421 D10 -1.02146 0.00001 0.00000 0.00001 0.00001 -1.02145 D11 1.05536 0.00001 0.00000 0.00001 0.00001 1.05536 D12 3.12527 0.00001 0.00000 0.00001 0.00001 3.12528 D13 1.96539 -0.00000 0.00000 -0.00000 -0.00000 1.96539 D14 -2.24098 -0.00000 0.00000 -0.00000 -0.00000 -2.24098 D15 -0.17107 -0.00000 0.00000 -0.00000 -0.00000 -0.17107 D16 -0.02006 -0.00000 0.00000 -0.00000 -0.00000 -0.02006 D17 3.12797 0.00000 0.00000 0.00000 0.00000 3.12798 D18 -3.01974 0.00001 0.00000 0.00001 0.00001 -3.01973 D19 0.12829 0.00001 0.00000 0.00001 0.00001 0.12830 D20 -0.00449 0.00000 0.00000 0.00000 0.00000 -0.00449 D21 3.13908 -0.00000 0.00000 -0.00000 -0.00000 3.13908 D22 -0.00055 -0.00000 0.00000 -0.00000 -0.00000 -0.00055 D23 -3.13531 0.00000 0.00000 0.00001 0.00001 -3.13530 D24 -0.00419 -0.00000 0.00000 -0.00000 -0.00000 -0.00419 D25 3.13210 -0.00000 0.00000 -0.00000 -0.00000 3.13210 D26 0.01614 0.00000 0.00000 0.00000 0.00000 0.01614 D27 -3.13226 -0.00000 0.00000 -0.00000 -0.00000 -3.13226 D28 -0.00732 -0.00000 0.00000 -0.00000 -0.00000 -0.00732 D29 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D66 0.87826 0.00001 0.00000 0.00001 0.00001 0.87827 D67 -0.17620 0.00000 0.00000 0.00001 0.00001 -0.17619 D68 2.96328 0.00001 0.00000 0.00001 0.00001 2.96329 D69 0.00788 0.00000 0.00000 0.00000 0.00000 0.00788 D70 3.14074 0.00000 0.00000 0.00000 0.00000 3.14074 D71 -3.13505 -0.00000 0.00000 -0.00000 -0.00000 -3.13505 D72 -0.00219 -0.00000 0.00000 -0.00000 -0.00000 -0.00219 D73 3.14017 -0.00000 0.00000 -0.00000 -0.00000 3.14017 D74 0.00763 -0.00000 0.00000 -0.00000 -0.00000 0.00763 D75 -0.00010 0.00000 0.00000 0.00000 0.00000 -0.00009 D76 -3.13263 0.00000 0.00000 0.00000 0.00000 -3.13263 D77 3.13586 0.00000 0.00000 0.00000 0.00000 3.13586 D78 -0.00391 0.00000 0.00000 0.00000 0.00000 -0.00390 D79 0.00288 0.00000 0.00000 0.00000 0.00000 0.00288 D80 -3.13688 0.00000 0.00000 0.00000 0.00000 -3.13688 D81 0.00152 -0.00000 0.00000 -0.00000 -0.00000 0.00152 D82 -3.13979 0.00000 0.00000 0.00000 0.00000 -3.13979 D83 3.13390 -0.00000 0.00000 -0.00000 -0.00000 3.13390 D84 -0.00741 0.00000 0.00000 0.00000 0.00000 -0.00740 D85 0.00529 -0.00000 0.00000 -0.00000 -0.00000 0.00529 D86 -3.12716 0.00000 0.00000 0.00000 0.00000 -3.12716 D87 3.13946 -0.00001 0.00000 -0.00001 -0.00001 3.13945 D88 0.00701 -0.00000 0.00000 -0.00001 -0.00001 0.00700 D89 -2.96491 0.00001 0.00000 0.00001 0.00001 -2.96491 D90 0.17669 0.00001 0.00000 0.00001 0.00001 0.17670 D91 0.18438 0.00001 0.00000 0.00001 0.00001 0.18440 D92 -2.95719 0.00001 0.00000 0.00002 0.00002 -2.95718 D93 3.14090 -0.00000 0.00000 -0.00000 -0.00000 3.14090 D94 -0.00131 0.00000 0.00000 0.00000 0.00000 -0.00131 D95 -0.00253 0.00000 0.00000 0.00000 0.00000 -0.00253 D96 3.13844 0.00000 0.00000 0.00000 0.00000 3.13844 D97 3.14017 -0.00000 0.00000 -0.00000 -0.00000 3.14017 D98 -0.00079 -0.00000 0.00000 -0.00000 -0.00000 -0.00080 D99 -0.00170 -0.00000 0.00000 -0.00000 -0.00000 -0.00170 D100 3.14052 -0.00000 0.00000 -0.00000 -0.00000 3.14052 D101 -3.13369 0.00000 0.00000 0.00000 0.00000 -3.13368 D102 0.02076 0.00000 0.00000 0.00000 0.00000 0.02076 D103 0.00789 0.00000 0.00000 0.00000 0.00000 0.00789 D104 -3.12084 0.00000 0.00000 0.00000 0.00000 -3.12084 D105 3.13530 -0.00000 0.00000 -0.00000 -0.00000 3.13530 D106 -0.00364 -0.00000 0.00000 -0.00000 -0.00000 -0.00364 D107 -0.00628 -0.00000 0.00000 -0.00000 -0.00000 -0.00628 D108 3.13796 -0.00000 0.00000 -0.00000 -0.00000 3.13796 D109 -0.00424 0.00000 0.00000 0.00000 0.00000 -0.00424 D110 -3.13946 0.00000 0.00000 0.00000 0.00000 -3.13946 D111 3.12466 0.00000 0.00000 0.00000 0.00000 3.12466 D112 -0.01056 0.00000 0.00000 0.00000 0.00000 -0.01056 D113 0.00106 0.00000 0.00000 0.00000 0.00000 0.00106 D114 -3.13898 0.00000 0.00000 0.00000 0.00000 -3.13897 D115 3.13996 -0.00000 0.00000 -0.00000 -0.00000 3.13996 D116 -0.00007 0.00000 0.00000 0.00000 0.00000 -0.00007 D117 -0.00109 -0.00000 0.00000 -0.00000 -0.00000 -0.00109 D118 -3.13962 -0.00000 0.00000 -0.00000 -0.00000 -3.13963 D119 3.13417 -0.00000 0.00000 -0.00000 -0.00000 3.13417 D120 -0.00437 -0.00000 0.00000 -0.00000 -0.00000 -0.00437 D121 0.00268 -0.00000 0.00000 -0.00000 -0.00000 0.00268 D122 3.14121 0.00000 0.00000 0.00000 0.00000 3.14121 D123 -3.14047 -0.00000 0.00000 -0.00000 -0.00000 -3.14047 D124 -0.00193 0.00000 0.00000 0.00000 0.00000 -0.00193 Item Value Threshold Converged? Maximum Force 0.041057 0.000002 NO RMS Force 0.002547 0.000001 NO Maximum Displacement 0.044430 0.000006 NO RMS Displacement 0.003139 0.000004 NO Predicted change in Energy=-1.967614D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.755230 -1.550501 2.613111 2 9 0 -3.555490 -0.923882 1.740698 3 9 0 -6.938555 -0.986288 -1.491138 4 8 0 -0.783597 0.307177 -1.221964 5 7 0 -2.202379 2.003469 0.786727 6 7 0 1.568939 -1.038348 0.239128 7 7 0 -1.992255 2.743600 -0.321289 8 7 0 -3.827619 3.466165 0.769625 9 7 0 8.686584 0.776569 -1.729768 10 6 0 -1.506337 -0.179778 -0.117461 11 6 0 -0.867298 -1.538914 0.288199 12 6 0 -1.386751 0.832500 1.047160 13 6 0 -2.976151 -0.397440 -0.489879 14 6 0 -0.780213 -2.488301 -0.909405 15 6 0 0.498101 -1.350826 0.898575 16 6 0 -3.934559 -0.763962 0.452966 17 6 0 -3.420191 -0.237496 -1.803102 18 6 0 2.667985 -0.932529 1.067822 19 6 0 -5.269960 -0.967942 0.152809 20 6 0 -4.751915 -0.433167 -2.158014 21 6 0 -3.305634 2.437015 1.415357 22 6 0 2.413873 -1.172463 2.390754 23 6 0 -5.652038 -0.795105 -1.168988 24 6 0 3.972705 -0.574263 0.480320 25 6 0 -2.990688 3.609509 -0.286819 26 6 0 5.155953 -0.655722 1.226456 27 6 0 4.033372 -0.143225 -0.851084 28 6 0 6.372773 -0.306636 0.662827 29 6 0 5.245926 0.206814 -1.425837 30 6 0 6.419162 0.126940 -0.667730 31 6 0 7.679474 0.488054 -1.258199 32 1 0 -1.520068 -1.972532 1.053151 33 1 0 -0.342083 1.141938 1.131361 34 1 0 -1.717381 0.404544 1.993462 35 1 0 -0.119179 -2.067342 -1.667634 36 1 0 -1.769026 -2.645973 -1.346026 37 1 0 -0.381426 -3.453817 -0.591168 38 1 0 -1.021797 1.243756 -1.337985 39 1 0 -2.694241 0.039053 -2.558632 40 1 0 -5.980417 -1.248132 0.920198 41 1 0 -5.093870 -0.310006 -3.178406 42 1 0 -3.675020 1.981759 2.323788 43 1 0 3.092661 -1.141219 3.230029 44 1 0 -3.111458 4.368171 -1.046569 45 1 0 5.132751 -1.005450 2.252821 46 1 0 3.116728 -0.084755 -1.425968 47 1 0 7.286628 -0.372705 1.242308 48 1 0 5.290350 0.542505 -2.455809 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.442529 0.000000 3 F 8.738280 4.679080 0.000000 4 O 4.530647 4.239842 6.295158 0.000000 5 N 4.971301 3.363087 6.046378 2.987505 0.000000 6 N 2.561293 5.341122 8.681820 3.078905 4.875998 7 N 5.882064 4.488420 6.304482 2.865000 1.348942 8 N 7.040446 4.504392 5.883308 4.817852 2.186590 9 N 9.337143 12.837602 15.726080 9.495395 11.243110 10 C 3.801262 2.864520 5.660958 1.406913 2.463452 11 C 2.835128 3.116792 6.350717 2.386555 3.818304 12 C 3.566368 2.875639 6.369731 2.405968 1.450601 13 C 4.988116 2.363947 4.129154 2.416553 2.827156 14 C 3.955398 4.143985 6.365504 2.812899 5.007536 15 C 1.745170 4.162097 7.819685 2.981343 4.307713 16 C 5.222929 1.351858 3.585103 3.725760 3.281847 17 C 6.217802 3.612194 3.610665 2.754272 3.634859 18 C 2.535437 6.259750 9.941669 4.323588 5.693816 19 C 6.534170 2.337250 2.342458 4.862445 4.317544 20 C 7.371615 4.107577 2.352034 4.143892 4.594434 21 C 5.815970 3.385838 5.776230 4.225203 1.341756 22 C 1.715649 6.009797 10.127767 5.046274 5.828312 23 C 7.478501 3.588644 1.339948 4.991948 4.853553 24 C 3.981707 7.640975 11.095586 5.128072 6.698526 25 C 7.004798 4.998145 6.177167 4.080581 2.086456 26 C 4.699980 8.730727 12.400473 6.496167 7.836434 27 C 4.972655 8.057145 11.022868 4.852175 6.795241 28 C 6.075163 10.005658 13.501591 7.425822 8.881732 29 C 6.290280 9.421801 12.242931 6.033804 7.975002 30 C 6.757060 10.314961 13.429292 7.226299 8.942470 31 C 8.190721 11.713725 14.694037 8.465081 10.204372 32 H 2.790800 2.390675 6.066802 3.303878 4.042908 33 H 3.263267 3.868448 7.410823 2.535724 2.078872 34 H 3.212471 2.281940 6.429426 3.349686 2.061066 35 H 4.399602 4.973173 6.906788 2.505676 5.189904 36 H 4.821483 3.960419 5.431358 3.115696 5.133590 37 H 3.896409 4.681117 7.063611 3.834674 5.915778 38 H 5.155275 4.538341 6.324917 0.973335 2.546632 39 H 6.416577 4.489234 4.495005 2.347154 3.910535 40 H 6.951713 2.580432 2.607899 5.832219 4.986411 41 H 8.324210 5.190476 2.589806 4.773577 5.425418 42 H 5.673419 2.965979 5.832120 4.872053 2.128779 43 H 2.451874 6.816396 11.087774 6.078114 6.625423 44 H 7.960855 5.997653 6.596555 4.684162 3.127173 45 H 4.426012 8.703704 12.638593 6.985721 8.062701 46 H 4.902984 7.433061 10.095828 3.925273 6.127772 47 H 6.776833 10.867553 14.498415 8.465424 9.792599 48 H 7.116316 9.899992 12.361793 6.202466 8.293940 6 7 8 9 10 6 N 0.000000 7 N 5.224873 0.000000 8 N 7.049461 2.254053 0.000000 9 N 7.604692 10.949457 13.041708 0.000000 10 C 3.212728 2.970488 4.412275 10.363868 0.000000 11 C 2.487615 4.469555 5.834902 10.035452 1.555693 12 C 3.590138 2.427260 3.601535 10.449236 1.547692 13 C 4.647587 3.295847 4.151962 11.787070 1.531805 14 C 2.989984 5.402565 6.896484 10.047517 2.546313 15 C 1.295842 4.945125 6.475483 8.859190 2.534059 16 C 5.514481 4.083504 4.243311 12.900806 2.561820 17 C 5.450091 3.622389 4.527916 12.149391 2.550991 18 C 1.380519 6.096014 7.850497 6.853544 4.404145 19 C 6.839806 4.974300 4.703415 14.190579 3.854751 20 C 6.787174 4.591419 4.962880 13.499633 3.842114 21 C 6.101076 2.198840 1.322342 12.508484 3.526274 22 C 2.315468 6.488812 7.943623 7.753988 4.758635 23 C 7.361010 5.160914 5.024454 14.435398 4.321015 24 C 2.460008 6.872520 8.789415 5.378651 5.525655 25 C 6.532182 1.322065 1.355388 12.102327 4.073165 26 C 3.740038 8.065220 9.894605 4.822455 6.813130 27 C 2.839584 6.702433 8.800543 4.823949 5.588194 28 C 4.877677 8.958019 10.876278 3.500223 7.918668 29 C 4.224070 7.748972 9.888005 3.500731 6.888712 30 C 5.070005 8.815830 10.872577 2.586725 7.950497 31 C 6.473834 9.975350 12.057959 1.148864 9.280431 32 H 3.328258 4.934971 5.914778 10.930596 2.141142 33 H 3.033436 2.720033 4.204979 9.478205 2.159161 34 H 3.994938 3.302243 3.914640 11.056371 2.200448 35 H 2.746692 5.335374 7.093127 9.253819 2.808939 36 H 4.029788 5.490666 6.787637 11.008217 2.767761 37 H 3.213691 6.409023 7.849468 10.070818 3.494160 38 H 3.795682 2.055478 4.153764 9.727509 1.936726 39 H 5.211810 3.579534 4.909881 11.434777 2.723659 40 H 7.582918 5.777599 5.184767 15.041364 4.715454 41 H 7.523500 5.206500 5.608013 13.898925 4.717705 42 H 6.400466 3.226225 2.154569 13.064955 3.916009 43 H 3.358243 7.318473 8.670170 7.718125 5.768955 44 H 7.265644 2.101875 2.150595 12.351525 4.911567 45 H 4.093506 8.452640 10.123410 5.627284 7.097708 46 H 2.465266 5.943199 8.102692 5.644242 4.805616 47 H 5.843065 9.912308 11.768043 3.480508 8.899574 48 H 4.859083 7.901729 10.103888 3.480851 7.223885 11 12 13 14 15 11 C 0.000000 12 C 2.543512 0.000000 13 C 2.521037 2.530105 0.000000 14 C 1.530743 3.901763 3.061020 0.000000 15 C 1.507399 2.888192 3.860981 2.489323 0.000000 16 C 3.167931 3.064813 1.393499 3.844385 4.493490 17 C 3.547462 3.661115 1.395460 3.582500 4.887901 18 C 3.670659 4.422289 5.879543 4.268480 2.216306 19 C 4.441595 4.372729 2.449505 4.857738 5.828661 20 C 4.721957 4.816573 2.436655 4.642953 6.143900 21 C 4.798330 2.528270 3.431125 6.003416 5.392884 22 C 3.914218 4.502206 6.160443 4.777516 2.434870 23 C 5.056716 5.074749 2.789210 5.164201 6.512131 24 C 4.938936 5.569925 7.018487 5.308964 3.584809 25 C 5.598721 3.473311 4.012117 6.515911 6.179136 26 C 6.159538 6.712222 8.315265 6.569498 4.720832 27 C 5.221348 5.825213 7.023426 5.354753 4.125257 28 C 7.353739 7.852105 9.420157 7.641778 5.971405 29 C 6.584603 7.106308 8.297210 6.621533 5.510987 30 C 7.535341 8.023150 9.411616 7.663477 6.300481 31 C 8.918927 9.361077 10.719923 8.974778 7.720445 32 H 1.095119 2.808204 2.642353 2.159868 2.117409 33 H 2.858975 1.092783 3.454913 4.187519 2.640827 34 H 2.721690 1.089932 2.897355 4.203984 3.031248 35 H 2.159676 4.169643 3.512544 1.090450 2.734933 36 H 2.170112 4.239487 2.691847 1.092360 3.443184 37 H 2.162455 4.697586 4.010523 1.092029 2.723138 38 H 3.226700 2.447701 2.689295 3.764345 3.747552 39 H 3.732578 3.916736 2.133011 3.573649 4.906637 40 H 5.160229 5.044493 3.426019 5.650450 6.479368 41 H 5.602809 5.736153 3.423530 5.338630 6.998230 42 H 4.941868 2.861250 3.750430 6.230159 5.527412 43 H 4.949122 5.359629 7.156913 5.826551 3.494475 44 H 6.458444 4.456375 4.799923 7.243253 7.037004 45 H 6.336001 6.880086 8.581747 6.867435 4.840790 46 H 4.574430 5.219104 6.172294 4.607604 3.723391 47 H 8.291977 8.758887 10.407964 8.612754 6.867239 48 H 7.055389 7.545765 8.548884 6.959086 6.148353 16 17 18 19 20 16 C 0.000000 17 C 2.373096 0.000000 18 C 6.633253 6.766917 0.000000 19 C 1.383834 2.789405 7.990586 0.000000 20 C 2.755851 1.392027 8.106189 2.427809 0.000000 21 C 3.401176 4.186240 6.867221 4.128721 4.806106 22 C 6.650148 7.245612 1.368316 8.005717 8.519763 23 C 2.362507 2.386246 8.616553 1.386723 1.385422 24 C 7.909586 7.744827 1.475062 9.256841 9.115904 25 C 4.534912 4.157286 7.381446 5.132388 4.790252 26 C 9.124001 9.105129 2.508340 10.485697 10.472345 27 C 8.097764 7.514707 2.483844 9.393611 8.886698 28 C 10.319606 10.098897 3.779050 11.672646 11.477448 29 C 9.420914 8.685697 3.763273 10.698412 10.045023 30 C 10.452234 9.911344 4.266842 11.768925 11.283954 31 C 11.805989 11.136692 5.704687 13.107200 12.497909 32 H 2.765976 3.844346 4.315276 3.985160 4.808956 33 H 4.122931 4.470868 3.656222 5.449140 5.722549 34 H 2.941839 4.210187 4.677180 4.229957 5.210078 35 H 4.555531 3.776687 4.066793 5.572542 4.936926 36 H 3.386424 2.955677 5.333819 4.161590 3.801771 37 H 4.577148 4.587766 4.290460 5.534513 5.538999 38 H 3.965176 2.857050 4.913107 5.016070 4.171126 39 H 3.354540 1.083655 6.545885 3.873018 2.148838 40 H 2.153662 3.872016 8.655417 1.082655 3.413030 41 H 3.838873 2.167469 8.869294 3.400129 1.083191 42 H 3.332615 4.692680 7.092548 3.994712 5.203664 43 H 7.565462 8.280481 2.213377 8.912505 9.543046 44 H 5.409703 4.677587 8.122194 5.879773 5.194155 45 H 9.247373 9.497004 2.735802 10.612627 10.839262 46 H 7.328872 6.549571 2.671906 8.579574 7.910299 47 H 11.255717 11.132330 4.655718 12.617813 12.509690 48 H 9.760470 8.769718 4.633412 10.982098 10.093944 21 22 23 24 25 21 C 0.000000 22 C 6.833190 0.000000 23 C 4.757210 8.824572 0.000000 24 C 7.931980 2.537234 9.767531 0.000000 25 C 2.090775 7.697138 5.221267 8.159736 0.000000 26 C 9.011057 3.023511 11.071144 1.401224 9.319332 27 C 8.102802 3.767177 9.712527 1.400754 7.983659 28 C 10.087887 4.405483 12.173340 2.421829 10.193744 29 C 9.283069 4.948667 10.946937 2.421696 8.984292 30 C 10.210159 5.204336 12.116736 2.791927 10.040849 31 C 11.472530 6.618061 13.393418 4.229787 11.159722 32 H 4.771115 4.231451 4.837087 5.696828 5.925995 33 H 3.246616 3.812848 6.102406 4.688986 3.887834 34 H 2.643424 4.439825 5.188620 5.968647 4.134343 35 H 6.320408 4.866998 5.699101 4.856594 6.509904 36 H 5.985246 5.799259 4.305210 6.371421 6.461071 37 H 6.875975 4.680826 5.931440 5.329013 7.536010 38 H 3.771030 5.616533 5.062079 5.617516 3.252424 39 H 4.681518 7.215055 3.372757 7.352520 4.242307 40 H 4.580388 8.522462 2.162814 9.985601 5.830270 41 H 5.643276 9.387522 2.141176 9.780537 5.305398 42 H 1.081180 6.857712 4.880477 8.271597 3.151690 43 H 7.552150 1.079867 9.794943 2.942246 8.482026 44 H 3.134987 8.546525 5.755775 8.771796 1.080450 45 H 9.151953 2.727493 11.316567 2.161802 9.681832 46 H 7.461848 4.030444 8.801244 2.146217 7.228124 47 H 10.959949 5.069742 13.168213 3.406367 11.127420 48 H 9.615926 5.891045 11.098692 3.406496 9.093218 26 27 28 29 30 26 C 0.000000 27 C 2.416405 0.000000 28 C 1.385709 2.791312 0.000000 29 C 2.790470 1.386779 2.428154 0.000000 30 C 2.407529 2.408028 1.400186 1.399138 0.000000 31 C 3.721544 3.722676 2.455471 2.455474 1.437861 32 H 6.806855 6.149241 8.076168 7.528188 8.390506 33 H 5.785241 4.972558 6.885287 6.216073 7.069751 34 H 6.996798 6.439150 8.229639 7.760049 8.565182 35 H 6.180246 4.648942 7.118748 5.832204 6.968830 36 H 7.650758 6.338497 8.706140 7.573264 8.671537 37 H 6.464956 5.524312 7.556219 6.764908 7.686070 38 H 6.953343 5.264554 7.815794 6.353529 7.554098 39 H 8.742719 6.943322 9.628501 8.022320 9.307918 40 H 11.156320 10.229087 12.391688 11.560775 12.576243 41 H 11.161595 9.420764 12.092931 10.499999 11.791705 42 H 9.281515 8.603178 10.438088 9.838363 10.690277 43 H 2.916708 4.305393 4.248080 5.303851 5.278859 44 H 9.937617 8.452189 10.711045 9.343801 10.438595 45 H 1.084562 3.403864 2.134028 3.874909 3.386263 46 H 3.394081 1.083580 3.874806 2.149069 3.394968 47 H 2.149448 3.875387 1.084110 3.408710 2.156476 48 H 3.874646 2.150666 3.408602 1.084207 2.155026 31 32 33 34 35 31 C 0.000000 32 H 9.799408 0.000000 33 H 8.395411 3.330719 0.000000 34 H 9.943900 2.563905 1.782811 0.000000 35 H 8.216853 3.061723 4.264216 4.697669 0.000000 36 H 9.955099 2.504308 4.745723 4.523330 1.777706 37 H 8.997855 2.488875 4.908118 4.832395 1.774786 38 H 8.734390 4.038603 2.563210 3.505233 3.447718 39 H 10.464544 4.297689 4.512765 4.670054 3.444085 40 H 13.941032 4.520745 6.127629 4.696457 6.459263 41 H 12.941499 5.782917 6.577364 6.217675 5.488006 42 H 11.999429 4.679183 3.638084 2.535561 6.706017 43 H 6.620994 5.167896 4.627599 5.201441 5.929648 44 H 11.469276 6.866284 4.777174 5.186094 7.124274 45 H 4.587331 6.828943 5.986882 6.998547 6.639304 46 H 4.601620 5.586556 4.473039 5.941425 3.802651 47 H 2.673531 8.952828 7.778411 9.068656 8.135449 48 H 2.673041 8.063499 6.704581 8.302008 6.057684 36 37 38 39 40 36 H 0.000000 37 H 1.774220 0.000000 38 H 3.960860 4.799480 0.000000 39 H 3.088009 4.628193 2.395487 0.000000 40 H 4.982524 6.204673 5.991394 4.955608 0.000000 41 H 4.457460 6.227719 4.731078 2.502835 4.297046 42 H 6.206147 6.992154 4.581792 5.345470 4.209170 43 H 6.844018 5.658528 6.594212 8.269817 9.363092 44 H 7.147728 8.297226 3.770089 4.604527 6.606206 45 H 7.954719 6.670002 7.472033 9.246776 11.195413 46 H 5.516958 4.927936 4.347422 5.921623 9.466572 47 H 9.688762 8.464865 8.848773 10.688051 13.299797 48 H 7.825140 7.184464 6.448604 8.001108 11.901008 41 42 43 44 45 41 H 0.000000 42 H 6.126945 0.000000 43 H 10.429681 7.508380 0.000000 44 H 5.509993 4.167957 9.334546 0.000000 45 H 11.600244 9.300821 2.266128 10.379246 0.000000 46 H 8.398554 8.028635 4.774411 7.665689 4.294824 47 H 13.146230 11.263695 4.704360 11.654829 2.461847 48 H 10.444183 10.261279 6.324043 9.338739 4.959052 46 47 48 46 H 0.000000 47 H 4.958898 0.000000 48 H 2.485691 4.301024 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2893888 0.0617686 0.0598748 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3108.2111600811 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : TetraHydroFuran, Eps= 7.425700 Eps(inf)= 1.974025 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-44069.chk" B after Tr= -0.000429 -0.000142 0.000225 Rot= 1.000000 0.000005 0.000012 0.000010 Ang= 0.00 deg. ExpMin= 1.17D-01 ExpMax= 2.19D+04 ExpMxC= 3.30D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 1009 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 1009 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= 41403675. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 3299. Iteration 1 A*A^-1 deviation from orthogonality is 2.44D-15 for 3609 846. Iteration 1 A^-1*A deviation from unit magnitude is 4.00D-15 for 241. Iteration 1 A^-1*A deviation from orthogonality is 2.55D-15 for 2629 2174. Error on total polarization charges = 0.00945 SCF Done: E(RM062X) = -1794.87981418 A.U. after 10 cycles NFock= 10 Conv=0.79D-08 -V/T= 2.0070 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000019966 -0.000011249 -0.000005767 2 9 0.000000073 -0.000004101 -0.000000835 3 9 -0.000001982 0.000001306 -0.000000080 4 8 0.000001866 0.000003853 0.000000647 5 7 0.000021765 0.000021873 0.000028175 6 7 -0.000001944 -0.000002272 0.000004387 7 7 -0.000006058 -0.000003600 0.000000943 8 7 -0.000002423 -0.000001396 0.000002735 9 7 0.020417954 0.005851857 -0.009562434 10 6 0.000004973 -0.000003708 -0.000004203 11 6 0.000003799 0.000000726 -0.000001614 12 6 -0.000001346 -0.000013713 -0.000008588 13 6 -0.000004375 0.000017439 0.000009131 14 6 0.000006776 0.000002411 -0.000002109 15 6 -0.000014238 -0.000016570 0.000021330 16 6 -0.000000580 0.000005628 0.000001344 17 6 0.000001837 -0.000010653 -0.000001446 18 6 -0.000004263 -0.000015637 0.000021484 19 6 -0.000000197 -0.000001535 -0.000000321 20 6 -0.000001170 0.000002899 0.000000864 21 6 -0.000010324 -0.000014814 -0.000009321 22 6 0.000003068 0.000018953 -0.000014865 23 6 0.000001544 0.000000004 0.000000296 24 6 0.000056113 0.000016385 -0.000029118 25 6 -0.000001701 -0.000000811 0.000004120 26 6 -0.000093518 -0.000023325 -0.000001657 27 6 -0.000059765 -0.000017947 0.000067849 28 6 0.000006945 0.000079704 -0.000239005 29 6 0.000211479 -0.000012402 0.000138817 30 6 -0.000510721 -0.000144800 0.000234027 31 6 -0.019980282 -0.005720928 0.009355938 32 1 -0.000013397 -0.000000173 -0.000012550 33 1 -0.000000830 0.000000790 -0.000000367 34 1 0.000005557 -0.000004548 0.000001269 35 1 -0.000003635 0.000003908 -0.000003884 36 1 -0.000001328 -0.000002785 -0.000000800 37 1 0.000004146 0.000002017 -0.000004203 38 1 -0.000006784 -0.000001918 -0.000003056 39 1 -0.000000234 0.000003231 0.000001042 40 1 -0.000000004 -0.000000456 -0.000000004 41 1 -0.000000519 0.000002199 0.000000478 42 1 0.000005014 0.000002201 0.000007461 43 1 0.000000628 -0.000004408 -0.000005048 44 1 -0.000000428 0.000001167 0.000005862 45 1 -0.000010309 -0.000007097 0.000003532 46 1 -0.000007805 -0.000001209 0.000004972 47 1 0.000006057 -0.000002348 0.000000658 48 1 0.000000531 0.000005853 -0.000006086 ------------------------------------------------------------------- Cartesian Forces: Max 0.020417954 RMS 0.002716392 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.023292694 RMS 0.001445028 Search for a local minimum. Step number 152 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 63 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 -1 0 0 0 -1 0 0 -1 0 -1 -1 0 0 -1 0 -1 Use linear search instead of GDIIS. Skip linear search -- no minimum in search direction. Steepest descent instead of Quadratic search. Steepest descent step scaled to max of 0.05000. Iteration 1 RMS(Cart)= 0.00313682 RMS(Int)= 0.00000013 Iteration 2 RMS(Cart)= 0.00000036 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29789 -0.00001 0.00000 -0.00003 -0.00003 3.29787 R2 3.24211 0.00002 0.00000 0.00005 0.00005 3.24215 R3 2.55464 -0.00000 0.00000 -0.00000 -0.00000 2.55464 R4 2.53213 0.00000 0.00000 0.00000 0.00000 2.53214 R5 2.65868 0.00000 0.00000 0.00000 0.00000 2.65868 R6 1.83934 -0.00000 0.00000 -0.00000 -0.00000 1.83933 R7 2.54913 -0.00000 0.00000 -0.00000 -0.00000 2.54913 R8 2.74124 0.00000 0.00000 0.00001 0.00001 2.74124 R9 2.53555 -0.00000 0.00000 -0.00000 -0.00000 2.53555 R10 2.44879 0.00001 0.00000 0.00003 0.00003 2.44882 R11 2.60880 0.00001 0.00000 0.00002 0.00002 2.60883 R12 2.49834 0.00000 0.00000 0.00000 0.00000 2.49834 R13 2.49886 0.00000 0.00000 0.00000 0.00000 2.49887 R14 2.56131 -0.00000 0.00000 -0.00000 -0.00000 2.56131 R15 2.17104 0.02329 0.00000 0.05000 0.05000 2.22104 R16 2.93983 0.00000 0.00000 0.00000 0.00000 2.93983 R17 2.92471 -0.00000 0.00000 -0.00000 -0.00000 2.92471 R18 2.89469 0.00000 0.00000 0.00000 0.00000 2.89469 R19 2.89269 -0.00000 0.00000 -0.00000 -0.00000 2.89269 R20 2.84857 0.00000 0.00000 0.00001 0.00001 2.84858 R21 2.06948 0.00000 0.00000 0.00000 0.00000 2.06948 R22 2.06506 -0.00000 0.00000 -0.00000 -0.00000 2.06506 R23 2.05967 -0.00000 0.00000 -0.00000 -0.00000 2.05967 R24 2.63333 0.00000 0.00000 0.00000 0.00000 2.63333 R25 2.63704 -0.00000 0.00000 -0.00000 -0.00000 2.63704 R26 2.06065 -0.00000 0.00000 -0.00000 -0.00000 2.06065 R27 2.06426 0.00000 0.00000 0.00000 0.00000 2.06426 R28 2.06364 0.00000 0.00000 0.00000 0.00000 2.06364 R29 2.61507 0.00000 0.00000 0.00000 0.00000 2.61507 R30 2.63055 0.00000 0.00000 0.00000 0.00000 2.63055 R31 2.04781 0.00000 0.00000 0.00000 0.00000 2.04781 R32 2.58574 -0.00001 0.00000 -0.00002 -0.00002 2.58573 R33 2.78746 0.00004 0.00000 0.00010 0.00010 2.78756 R34 2.62053 -0.00000 0.00000 -0.00000 -0.00000 2.62053 R35 2.04592 0.00000 0.00000 0.00000 0.00000 2.04592 R36 2.61807 -0.00000 0.00000 -0.00000 -0.00000 2.61807 R37 2.04693 0.00000 0.00000 0.00000 0.00000 2.04693 R38 2.04313 -0.00000 0.00000 -0.00000 -0.00000 2.04313 R39 2.04065 -0.00000 0.00000 -0.00001 -0.00001 2.04065 R40 2.64793 -0.00007 0.00000 -0.00015 -0.00015 2.64778 R41 2.64704 -0.00007 0.00000 -0.00015 -0.00015 2.64690 R42 2.04175 0.00000 0.00000 0.00000 0.00000 2.04175 R43 2.61861 0.00009 0.00000 0.00019 0.00019 2.61880 R44 2.04952 0.00001 0.00000 0.00002 0.00002 2.04954 R45 2.62063 0.00009 0.00000 0.00019 0.00019 2.62082 R46 2.04767 0.00000 0.00000 0.00001 0.00001 2.04768 R47 2.64597 -0.00017 0.00000 -0.00037 -0.00037 2.64560 R48 2.04867 0.00001 0.00000 0.00001 0.00001 2.04868 R49 2.64399 -0.00018 0.00000 -0.00038 -0.00038 2.64361 R50 2.04885 0.00001 0.00000 0.00001 0.00001 2.04887 R51 2.71716 0.00050 0.00000 0.00107 0.00107 2.71824 A1 1.56070 -0.00000 0.00000 -0.00001 -0.00001 1.56069 A2 1.87644 -0.00000 0.00000 -0.00000 -0.00000 1.87644 A3 2.09762 0.00000 0.00000 0.00000 0.00000 2.09762 A4 1.91307 -0.00000 0.00000 -0.00000 -0.00000 1.91307 A5 2.26405 -0.00000 0.00000 -0.00000 -0.00000 2.26404 A6 1.95076 0.00001 0.00000 0.00003 0.00003 1.95078 A7 1.79293 0.00000 0.00000 0.00000 0.00000 1.79293 A8 1.79177 -0.00000 0.00000 -0.00000 -0.00000 1.79177 A9 1.87138 0.00000 0.00000 0.00000 0.00000 1.87138 A10 1.90146 0.00000 0.00000 0.00000 0.00000 1.90146 A11 1.92968 -0.00000 0.00000 -0.00000 -0.00000 1.92968 A12 1.92140 -0.00000 0.00000 -0.00000 -0.00000 1.92139 A13 1.91071 0.00000 0.00000 0.00000 0.00000 1.91071 A14 1.92840 0.00000 0.00000 0.00000 0.00000 1.92840 A15 1.94036 -0.00000 0.00000 -0.00000 -0.00000 1.94036 A16 1.94836 0.00000 0.00000 0.00000 0.00000 1.94836 A17 1.85794 -0.00000 0.00000 -0.00000 -0.00000 1.85794 A18 1.92054 0.00000 0.00000 0.00000 0.00000 1.92054 A19 1.91222 -0.00000 0.00000 -0.00000 -0.00000 1.91222 A20 1.88230 -0.00000 0.00000 -0.00000 -0.00000 1.88229 A21 1.92776 0.00000 0.00000 0.00000 0.00000 1.92776 A22 1.89945 0.00000 0.00000 0.00000 0.00000 1.89945 A23 1.87787 -0.00000 0.00000 -0.00000 -0.00000 1.87787 A24 1.89342 -0.00000 0.00000 -0.00000 -0.00000 1.89341 A25 1.95312 -0.00000 0.00000 -0.00000 -0.00000 1.95312 A26 1.91164 -0.00000 0.00000 -0.00000 -0.00000 1.91163 A27 2.13272 0.00000 0.00000 0.00000 0.00000 2.13272 A28 2.11511 -0.00000 0.00000 -0.00000 -0.00000 2.11511 A29 2.03535 -0.00000 0.00000 -0.00000 -0.00000 2.03535 A30 1.91672 -0.00000 0.00000 -0.00000 -0.00000 1.91672 A31 1.92916 0.00000 0.00000 0.00000 0.00000 1.92916 A32 1.91893 -0.00000 0.00000 -0.00000 -0.00000 1.91892 A33 1.90343 -0.00000 0.00000 -0.00000 -0.00000 1.90343 A34 1.89925 0.00000 0.00000 0.00000 0.00000 1.89925 A35 1.89592 -0.00000 0.00000 -0.00000 -0.00000 1.89592 A36 1.98865 -0.00000 0.00000 -0.00001 -0.00001 1.98864 A37 2.11413 0.00000 0.00000 0.00000 0.00000 2.11413 A38 2.18040 0.00000 0.00000 0.00001 0.00001 2.18041 A39 2.07461 0.00000 0.00000 0.00000 0.00000 2.07461 A40 2.04853 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Maximum Force 0.023293 0.000002 NO RMS Force 0.001445 0.000001 NO Maximum Displacement 0.044388 0.000006 NO RMS Displacement 0.003137 0.000004 NO Predicted change in Energy=-7.325619D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.754428 -1.550709 2.613397 2 9 0 -3.556190 -0.923813 1.740733 3 9 0 -6.939073 -0.986110 -1.491297 4 8 0 -0.784059 0.307020 -1.221808 5 7 0 -2.202847 2.003421 0.786798 6 7 0 1.568345 -1.038590 0.239484 7 7 0 -1.992647 2.743522 -0.321223 8 7 0 -3.828023 3.466190 0.769601 9 7 0 8.710073 0.782878 -1.739981 10 6 0 -1.506880 -0.179878 -0.117332 11 6 0 -0.867940 -1.539044 0.288385 12 6 0 -1.387292 0.832409 1.047280 13 6 0 -2.976688 -0.397463 -0.489824 14 6 0 -0.780825 -2.488445 -0.909205 15 6 0 0.497429 -1.351023 0.898856 16 6 0 -3.935173 -0.763904 0.452975 17 6 0 -3.420644 -0.237532 -1.803077 18 6 0 2.667362 -0.932814 1.068240 19 6 0 -5.270569 -0.967815 0.152746 20 6 0 -4.752359 -0.433136 -2.158061 21 6 0 -3.306109 2.437027 1.415373 22 6 0 2.413125 -1.172738 2.391141 23 6 0 -5.652561 -0.794993 -1.169077 24 6 0 3.972186 -0.574587 0.480818 25 6 0 -2.991043 3.609477 -0.286811 26 6 0 5.155341 -0.656103 1.226943 27 6 0 4.033056 -0.143525 -0.850487 28 6 0 6.372268 -0.307018 0.663302 29 6 0 5.245807 0.206474 -1.425090 30 6 0 6.418842 0.126546 -0.667047 31 6 0 7.679717 0.487757 -1.257638 32 1 0 -1.520787 -1.972620 1.053296 33 1 0 -0.342610 1.141789 1.131522 34 1 0 -1.717986 0.404483 1.993574 35 1 0 -0.119722 -2.067526 -1.667395 36 1 0 -1.769619 -2.646075 -1.345891 37 1 0 -0.382107 -3.453978 -0.590933 38 1 0 -1.022209 1.243607 -1.337860 39 1 0 -2.694634 0.038952 -2.558572 40 1 0 -5.981087 -1.247942 0.920102 41 1 0 -5.094248 -0.309986 -3.178477 42 1 0 -3.675549 1.981808 2.323799 43 1 0 3.091853 -1.141524 3.230462 44 1 0 -3.111749 4.368129 -1.046580 45 1 0 5.132077 -1.005861 2.253306 46 1 0 3.116483 -0.084973 -1.425481 47 1 0 7.286087 -0.373150 1.242846 48 1 0 5.290347 0.542201 -2.455053 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.442518 0.000000 3 F 8.738263 4.679081 0.000000 4 O 4.530662 4.239848 6.295157 0.000000 5 N 4.971296 3.363069 6.046392 2.987513 0.000000 6 N 2.561287 5.341140 8.681849 3.078935 4.875989 7 N 5.882078 4.488394 6.304471 2.865010 1.348942 8 N 7.040435 4.504345 5.883304 4.817862 2.186593 9 N 9.364284 12.864267 15.750775 9.520162 11.267926 10 C 3.801260 2.864528 5.660964 1.406914 2.463457 11 C 2.835119 3.116811 6.350721 2.386560 3.818305 12 C 3.566362 2.875641 6.369745 2.405969 1.450604 13 C 4.988105 2.363948 4.129158 2.416552 2.827161 14 C 3.955386 4.144019 6.365521 2.812891 5.007538 15 C 1.745157 4.162102 7.819690 2.981365 4.307707 16 C 5.222915 1.351858 3.585107 3.725761 3.281841 17 C 6.217789 3.612194 3.610667 2.754268 3.634880 18 C 2.535473 6.259786 9.941713 4.323634 5.693823 19 C 6.534153 2.337250 2.342460 4.862445 4.317544 20 C 7.371600 4.107576 2.352035 4.143888 4.594456 21 C 5.815949 3.385801 5.776247 4.225209 1.341756 22 C 1.715674 6.009802 10.127772 5.046293 5.828302 23 C 7.478484 3.588644 1.339950 4.991946 4.853566 24 C 3.981793 7.641059 11.095682 5.128161 6.698565 25 C 7.004805 4.998104 6.177147 4.080591 2.086457 26 C 4.700065 8.730774 12.400507 6.496188 7.836435 27 C 4.972732 8.057291 11.023076 4.852367 6.795334 28 C 6.075341 10.005777 13.501676 7.425880 8.881778 29 C 6.290434 9.422055 12.243281 6.034129 7.975206 30 C 6.757225 10.315131 13.429493 7.226487 8.942586 31 C 8.191452 11.714451 14.694758 8.465781 10.205000 32 H 2.790793 2.390697 6.066793 3.303880 4.042911 33 H 3.263280 3.868455 7.410833 2.535721 2.078876 34 H 3.212443 2.281950 6.429450 3.349686 2.061068 35 H 4.399593 4.973200 6.906809 2.505665 5.189902 36 H 4.821473 3.960463 5.431379 3.115685 5.133601 37 H 3.896392 4.681154 7.063627 3.834668 5.915779 38 H 5.155296 4.538337 6.324908 0.973334 2.546644 39 H 6.416566 4.489234 4.495007 2.347146 3.910562 40 H 6.951696 2.580430 2.607900 5.832220 4.986405 41 H 8.324194 5.190475 2.589806 4.773571 5.425445 42 H 5.673380 2.965948 5.832160 4.872060 2.128778 43 H 2.451889 6.816390 11.087770 6.078132 6.625408 44 H 7.960868 5.997608 6.596519 4.684171 3.127175 45 H 4.426098 8.703761 12.638635 6.985752 8.062725 46 H 4.903083 7.433244 10.096067 3.925476 6.127873 47 H 6.776993 10.867663 14.498498 8.465483 9.792647 48 H 7.116461 9.900254 12.362171 6.202790 8.294137 6 7 8 9 10 6 N 0.000000 7 N 5.224885 0.000000 8 N 7.049458 2.254052 0.000000 9 N 7.631534 10.972931 13.065299 0.000000 10 C 3.212742 2.970490 4.412275 10.389707 0.000000 11 C 2.487635 4.469559 5.834898 10.062004 1.555693 12 C 3.590120 2.427264 3.601539 10.475116 1.547691 13 C 4.647608 3.295838 4.151956 11.812556 1.531806 14 C 2.990011 5.402566 6.896484 10.073177 2.546311 15 C 1.295857 4.945136 6.475476 8.886198 2.534063 16 C 5.514502 4.083482 4.243281 12.926865 2.561824 17 C 5.450115 3.622395 4.527934 12.173722 2.550990 18 C 1.380531 6.096043 7.850507 6.880702 4.404179 19 C 6.839830 4.974277 4.703387 14.216388 3.854756 20 C 6.787201 4.591420 4.962897 13.523704 3.842115 21 C 6.101060 2.198838 1.322344 12.533200 3.526274 22 C 2.315444 6.488825 7.943613 7.780884 4.758640 23 C 7.361036 5.160902 5.024449 14.460320 4.321019 24 C 2.460080 6.872580 8.789456 5.405759 5.525735 25 C 6.532192 1.322065 1.355387 12.125077 4.073165 26 C 3.740042 8.065234 9.894609 4.848652 6.813153 27 C 2.839715 6.702557 8.800643 4.850145 5.588357 28 C 4.877756 8.958063 10.876321 3.525474 7.918746 29 C 4.224301 7.749216 9.888216 3.525980 6.888997 30 C 5.070174 8.815969 10.872692 2.613752 7.950670 31 C 6.474564 9.975970 12.058559 1.175323 9.281142 32 H 3.328278 4.934972 5.914768 10.957447 2.141141 33 H 3.033403 2.720044 4.204989 9.503969 2.159158 34 H 3.994904 3.302246 3.914642 11.082735 2.200447 35 H 2.746719 5.335373 7.093128 9.278758 2.808934 36 H 4.029816 5.490668 6.787645 11.033448 2.767763 37 H 3.213713 6.409024 7.849467 10.096484 3.494158 38 H 3.795708 2.055492 4.153777 9.751476 1.936725 39 H 5.211833 3.579555 4.909915 11.458222 2.723655 40 H 7.582940 5.777570 5.184725 15.067530 4.715459 41 H 7.523527 5.206509 5.608043 13.922029 4.717705 42 H 6.400437 3.226223 2.154570 13.090278 3.916010 43 H 3.358218 7.318484 8.670154 7.744225 5.768955 44 H 7.265662 2.101875 2.150594 12.372967 4.911566 45 H 4.093500 8.452678 10.123439 5.652254 7.097741 46 H 2.465405 5.943314 8.102796 5.669244 4.805803 47 H 5.843127 9.912360 11.768090 3.501627 8.899647 48 H 4.859293 7.901965 10.104097 3.501968 7.224170 11 12 13 14 15 11 C 0.000000 12 C 2.543508 0.000000 13 C 2.521038 2.530109 0.000000 14 C 1.530743 3.901757 3.061030 0.000000 15 C 1.507402 2.888179 3.860984 2.489327 0.000000 16 C 3.167940 3.064818 1.393500 3.844409 4.493493 17 C 3.547456 3.661124 1.395460 3.582494 4.887904 18 C 3.670702 4.422293 5.879581 4.268522 2.216348 19 C 4.441604 4.372737 2.449507 4.857762 5.828664 20 C 4.721953 4.816585 2.436657 4.642954 6.143903 21 C 4.798324 2.528270 3.431127 6.003416 5.392867 22 C 3.914224 4.502194 6.160446 4.777519 2.434870 23 C 5.056718 5.074760 2.789213 5.164215 6.512134 24 C 4.939031 5.569966 7.018573 5.309062 3.584905 25 C 5.598721 3.473316 4.012105 6.515911 6.179143 26 C 6.159577 6.712227 8.315292 6.569526 4.720879 27 C 5.221519 5.825302 7.023609 5.354956 4.125399 28 C 7.353847 7.852166 9.420237 7.641869 5.971530 29 C 6.584886 7.106505 8.297523 6.621859 5.511226 30 C 7.535531 8.023272 9.411800 7.663682 6.300666 31 C 8.919672 9.361735 10.720640 8.975520 7.721194 32 H 1.095119 2.808210 2.642345 2.159868 2.117411 33 H 2.858971 1.092782 3.454913 4.187505 2.640816 34 H 2.721680 1.089931 2.897363 4.203978 3.031216 35 H 2.159675 4.169630 3.512554 1.090450 2.734940 36 H 2.170115 4.239491 2.691862 1.092362 3.443190 37 H 2.162454 4.697579 4.010531 1.092029 2.723137 38 H 3.226703 2.447706 2.689287 3.764336 3.747573 39 H 3.732565 3.916744 2.133010 3.573627 4.906639 40 H 5.160240 5.044500 3.426020 5.650481 6.479371 41 H 5.602802 5.736167 3.423531 5.338623 6.998232 42 H 4.941860 2.861248 3.750442 6.230161 5.527384 43 H 4.949122 5.359612 7.156910 5.826550 3.494469 44 H 6.458444 4.456380 4.799905 7.243252 7.037016 45 H 6.336040 6.880110 8.581782 6.867456 4.840830 46 H 4.574634 5.219207 6.172506 4.607844 3.723556 47 H 8.292072 8.758946 10.408040 8.612832 6.867346 48 H 7.055673 7.545954 8.549209 6.959425 6.148583 16 17 18 19 20 16 C 0.000000 17 C 2.373095 0.000000 18 C 6.633291 6.766956 0.000000 19 C 1.383835 2.789404 7.990626 0.000000 20 C 2.755851 1.392027 8.106230 2.427808 0.000000 21 C 3.401161 4.186264 6.867218 4.128714 4.806133 22 C 6.650151 7.245615 1.368308 8.005720 8.519766 23 C 2.362508 2.386246 8.616594 1.386723 1.385421 24 C 7.909674 7.744916 1.475112 9.256931 9.115996 25 C 4.534879 4.157294 7.381471 5.132353 4.790253 26 C 9.124038 9.105149 2.508344 10.485736 10.472368 27 C 8.097935 7.514913 2.483871 9.393794 8.886909 28 C 10.319705 10.098960 3.779144 11.672745 11.477514 29 C 9.421207 8.686046 3.763383 10.698723 10.045381 30 C 10.452414 9.911539 4.266974 11.769112 11.284153 31 C 11.806715 11.137395 5.705386 13.107928 12.498613 32 H 2.765978 3.844327 4.315323 3.985158 4.808938 33 H 4.122935 4.470871 3.656216 5.449147 5.722555 34 H 2.941851 4.210200 4.677166 4.229976 5.210096 35 H 4.555552 3.776688 4.066831 5.572566 4.936933 36 H 3.386459 2.955669 5.333863 4.161625 3.801770 37 H 4.577174 4.587759 4.290500 5.534540 5.538997 38 H 3.965167 2.857042 4.913152 5.016060 4.171117 39 H 3.354539 1.083655 6.545922 3.873018 2.148839 40 H 2.153663 3.872015 8.655456 1.082655 3.413029 41 H 3.838873 2.167470 8.869336 3.400128 1.083191 42 H 3.332615 4.692713 7.092529 3.994726 5.203705 43 H 7.565456 8.280480 2.213359 8.912498 9.543043 44 H 5.409664 4.677587 8.122228 5.879727 5.194145 45 H 9.247419 9.497032 2.735788 10.612674 10.839292 46 H 7.329078 6.549800 2.671926 8.579793 7.910535 47 H 11.255810 11.132391 4.655785 12.617906 12.509755 48 H 9.760776 8.770087 4.633499 10.982427 10.094327 21 22 23 24 25 21 C 0.000000 22 C 6.833167 0.000000 23 C 4.757224 8.824576 0.000000 24 C 7.932011 2.537280 9.767624 0.000000 25 C 2.090774 7.697145 5.221247 8.159792 0.000000 26 C 9.011054 3.023576 11.071176 1.401143 9.319345 27 C 8.102884 3.767176 9.712728 1.400677 7.983779 28 C 10.087933 4.405646 12.173424 2.421836 10.193785 29 C 9.283257 4.948730 10.947278 2.421705 8.984532 30 C 10.210263 5.204462 12.116931 2.792008 10.040982 31 C 11.473143 6.618748 13.394138 4.230436 11.160321 32 H 4.771107 4.231466 4.837076 5.696927 5.925989 33 H 3.246619 3.812841 6.102414 4.689012 3.887846 34 H 2.643424 4.439793 5.188640 5.968673 4.134346 35 H 6.320405 4.866998 5.699119 4.856686 6.509904 36 H 5.985258 5.799265 4.305230 6.371519 6.461072 37 H 6.875973 4.680827 5.931453 5.329110 7.536009 38 H 3.771040 5.616555 5.062068 5.617597 3.252438 39 H 4.681550 7.215058 3.372757 7.352606 4.242334 40 H 4.580371 8.522465 2.162814 9.985691 5.830224 41 H 5.643313 9.387526 2.141175 9.780628 5.305411 42 H 1.081180 6.857671 4.880511 8.271613 3.151689 43 H 7.552119 1.079864 9.794938 2.942269 8.482031 44 H 3.134987 8.546542 5.755742 8.771860 1.080450 45 H 9.151972 2.727553 11.316607 2.161725 9.681871 46 H 7.461945 4.030453 8.801477 2.146143 7.228236 47 H 10.959995 5.069880 13.168293 3.406348 11.127470 48 H 9.616112 5.891096 11.099056 3.406480 9.093452 26 27 28 29 30 26 C 0.000000 27 C 2.416190 0.000000 28 C 1.385809 2.791093 0.000000 29 C 2.790251 1.386878 2.427750 0.000000 30 C 2.407525 2.408020 1.399991 1.398938 0.000000 31 C 3.722101 3.723228 2.455829 2.455826 1.438429 32 H 6.806912 6.149402 8.076301 7.528455 8.390696 33 H 5.785239 4.972610 6.885337 6.216228 7.069852 34 H 6.996798 6.439214 8.229706 7.760211 8.565285 35 H 6.180258 4.649160 7.118812 5.832554 6.969036 36 H 7.650786 6.338708 8.706226 7.573606 8.671744 37 H 6.464991 5.524503 7.556325 6.765215 7.686277 38 H 6.953361 5.264729 7.815841 6.353839 7.554274 39 H 8.742730 6.943534 9.628545 8.022683 9.308114 40 H 11.156363 10.229261 12.391798 11.561072 12.576426 41 H 11.161612 9.420983 12.092984 10.500373 11.791907 42 H 9.281502 8.603240 10.438133 9.838525 10.690364 43 H 2.916797 4.305347 4.248275 5.303846 5.278962 44 H 9.937635 8.452321 10.711082 9.344056 10.438737 45 H 1.084570 3.403675 2.134143 3.874698 3.386232 46 H 3.393889 1.083584 3.874591 2.149177 3.394928 47 H 2.149511 3.875175 1.084117 3.408312 2.156271 48 H 3.874436 2.150728 3.408205 1.084214 2.154816 31 32 33 34 35 31 C 0.000000 32 H 9.800160 0.000000 33 H 8.396046 3.330730 0.000000 34 H 9.944553 2.563909 1.782810 0.000000 35 H 8.217580 3.061722 4.264190 4.697655 0.000000 36 H 9.955834 2.504307 4.745718 4.523339 1.777707 37 H 8.998599 2.488876 4.908104 4.832387 1.774786 38 H 8.735059 4.038604 2.563214 3.505237 3.447706 39 H 10.465229 4.297665 4.512766 4.670063 3.444070 40 H 13.941763 4.520749 6.127636 4.696475 6.459292 41 H 12.942187 5.782895 6.577370 6.217694 5.488007 42 H 12.000040 4.679175 3.638082 2.535559 6.706015 43 H 6.621638 5.167903 4.627592 5.201402 5.929646 44 H 11.469855 6.866275 4.777188 5.186097 7.124275 45 H 4.587819 6.829001 5.986903 6.998564 6.639309 46 H 4.602098 5.586753 4.473090 5.941514 3.802901 47 H 2.673672 8.952947 7.778461 9.068717 8.135504 48 H 2.673173 8.063769 6.704717 8.302166 6.058047 36 37 38 39 40 36 H 0.000000 37 H 1.774221 0.000000 38 H 3.960847 4.799473 0.000000 39 H 3.087980 4.628169 2.395483 0.000000 40 H 4.982566 6.204708 5.991384 4.955607 0.000000 41 H 4.457448 6.227708 4.731070 2.502836 4.297045 42 H 6.206166 6.992153 4.581802 5.345506 4.209175 43 H 6.844019 5.658525 6.594234 8.269817 9.363083 44 H 7.147724 8.297224 3.770101 4.604550 6.606148 45 H 7.954743 6.670022 7.472069 9.246795 11.195466 46 H 5.517206 4.928163 4.347593 5.921852 9.466785 47 H 9.688837 8.464954 8.848826 10.688096 13.299900 48 H 7.825501 7.184785 6.448911 8.001493 11.901324 41 42 43 44 45 41 H 0.000000 42 H 6.126995 0.000000 43 H 10.429679 7.508327 0.000000 44 H 5.509995 4.167956 9.334562 0.000000 45 H 11.600269 9.300829 2.266220 10.379291 0.000000 46 H 8.398793 8.028722 4.774381 7.665804 4.294663 47 H 13.146284 11.263737 4.704532 11.654879 2.461932 48 H 10.444586 10.261442 6.324032 9.338990 4.958849 46 47 48 46 H 0.000000 47 H 4.958691 0.000000 48 H 2.485770 4.300616 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2892436 0.0617215 0.0598272 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3107.3361908162 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : TetraHydroFuran, Eps= 7.425700 Eps(inf)= 1.974025 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-44069.chk" B after Tr= 0.000427 0.000146 -0.000219 Rot= 1.000000 -0.000006 -0.000012 -0.000010 Ang= -0.00 deg. ExpMin= 1.17D-01 ExpMax= 2.19D+04 ExpMxC= 3.30D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 1009 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 1009 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= 41425968. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 759. Iteration 1 A*A^-1 deviation from orthogonality is 3.17D-15 for 2308 2046. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 759. Iteration 1 A^-1*A deviation from orthogonality is 4.77D-15 for 820 242. Error on total polarization charges = 0.00946 SCF Done: E(RM062X) = -1794.87932449 A.U. after 10 cycles NFock= 10 Conv=0.84D-08 -V/T= 2.0070 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000038473 0.000002074 0.000002720 2 9 0.000002341 -0.000004258 -0.000000364 3 9 0.000002719 0.000001879 0.000001170 4 8 0.000005255 -0.000001900 0.000005577 5 7 0.000023794 0.000018538 0.000028838 6 7 0.000002876 0.000008442 -0.000011837 7 7 -0.000003898 -0.000003973 -0.000001905 8 7 -0.000000171 -0.000005258 0.000005017 9 7 -0.035992902 -0.010305923 0.016850573 10 6 0.000003327 0.000003227 -0.000006272 11 6 0.000000044 -0.000000087 -0.000003992 12 6 -0.000004552 -0.000009815 -0.000009594 13 6 -0.000005250 0.000013863 0.000010699 14 6 0.000011451 -0.000001133 -0.000002654 15 6 0.000017994 -0.000006347 -0.000013108 16 6 -0.000002611 0.000005681 0.000000714 17 6 0.000002125 -0.000010429 -0.000002925 18 6 0.000015314 -0.000005324 -0.000044213 19 6 0.000001009 -0.000001282 0.000000254 20 6 0.000000402 0.000003449 0.000000489 21 6 -0.000014107 -0.000012291 -0.000007459 22 6 -0.000013581 0.000005079 0.000028519 23 6 -0.000002493 -0.000000555 -0.000000291 24 6 -0.000100624 -0.000023408 0.000045964 25 6 -0.000000274 -0.000001454 0.000003390 26 6 0.000168635 0.000017647 -0.000007798 27 6 0.000101766 0.000057817 -0.000114579 28 6 -0.000012639 -0.000135278 0.000418926 29 6 -0.000373844 0.000029366 -0.000246097 30 6 0.000900006 0.000256583 -0.000415476 31 6 0.035219270 0.010090295 -0.016490114 32 1 -0.000011878 0.000000034 -0.000011883 33 1 -0.000000229 0.000003187 -0.000000511 34 1 0.000003927 -0.000004267 0.000002083 35 1 -0.000004075 0.000004230 -0.000004535 36 1 0.000000140 -0.000000908 0.000001905 37 1 0.000003607 0.000001854 -0.000004954 38 1 -0.000007588 0.000001044 -0.000003374 39 1 -0.000000906 0.000003135 0.000000500 40 1 0.000000174 -0.000000445 0.000000057 41 1 -0.000000179 0.000002302 0.000000659 42 1 0.000004532 0.000002227 0.000007573 43 1 0.000002275 -0.000006008 0.000002974 44 1 -0.000000294 0.000001023 0.000005831 45 1 0.000019575 0.000002729 -0.000012973 46 1 0.000013122 0.000005813 -0.000010957 47 1 -0.000009365 -0.000002060 -0.000007228 48 1 -0.000002692 0.000000887 0.000010663 ------------------------------------------------------------------- Cartesian Forces: Max 0.035992902 RMS 0.004788079 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.041057173 RMS 0.002547093 Search for a local minimum. Step number 153 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 63 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 -1 0 0 0 -1 0 0 -1 0 -1 -1 0 0 -1 0 Use linear search instead of GDIIS. Skip linear search -- no minimum in search direction. Steepest descent instead of Quadratic search. Steepest descent step scaled to max of 0.05000. Iteration 1 RMS(Cart)= 0.00313910 RMS(Int)= 0.00000014 Iteration 2 RMS(Cart)= 0.00000029 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29787 0.00002 0.00000 0.00002 0.00002 3.29789 R2 3.24215 -0.00004 0.00000 -0.00005 -0.00005 3.24211 R3 2.55464 0.00000 0.00000 0.00000 0.00000 2.55464 R4 2.53214 -0.00000 0.00000 -0.00000 -0.00000 2.53213 R5 2.65868 -0.00000 0.00000 -0.00000 -0.00000 2.65868 R6 1.83933 0.00000 0.00000 0.00000 0.00000 1.83934 R7 2.54913 0.00000 0.00000 0.00000 0.00000 2.54913 R8 2.74124 -0.00000 0.00000 -0.00001 -0.00001 2.74124 R9 2.53555 0.00000 0.00000 0.00000 0.00000 2.53555 R10 2.44882 -0.00002 0.00000 -0.00003 -0.00003 2.44879 R11 2.60883 -0.00002 0.00000 -0.00002 -0.00002 2.60880 R12 2.49834 -0.00000 0.00000 -0.00000 -0.00000 2.49834 R13 2.49887 -0.00000 0.00000 -0.00000 -0.00000 2.49886 R14 2.56131 0.00000 0.00000 0.00000 0.00000 2.56131 R15 2.22104 -0.04106 0.00000 -0.05000 -0.05000 2.17104 R16 2.93983 -0.00000 0.00000 -0.00000 -0.00000 2.93983 R17 2.92471 0.00000 0.00000 0.00000 0.00000 2.92471 R18 2.89469 -0.00000 0.00000 -0.00000 -0.00000 2.89469 R19 2.89269 0.00000 0.00000 0.00000 0.00000 2.89269 R20 2.84858 -0.00000 0.00000 -0.00001 -0.00001 2.84857 R21 2.06948 -0.00000 0.00000 -0.00000 -0.00000 2.06948 R22 2.06506 0.00000 0.00000 0.00000 0.00000 2.06506 R23 2.05967 0.00000 0.00000 0.00000 0.00000 2.05967 R24 2.63333 -0.00000 0.00000 -0.00000 -0.00000 2.63333 R25 2.63704 0.00000 0.00000 0.00000 0.00000 2.63704 R26 2.06065 0.00000 0.00000 0.00000 0.00000 2.06065 R27 2.06426 -0.00000 0.00000 -0.00000 -0.00000 2.06426 R28 2.06364 -0.00000 0.00000 -0.00000 -0.00000 2.06364 R29 2.61507 -0.00000 0.00000 -0.00000 -0.00000 2.61507 R30 2.63055 -0.00000 0.00000 -0.00000 -0.00000 2.63055 R31 2.04781 -0.00000 0.00000 -0.00000 -0.00000 2.04781 R32 2.58573 0.00001 0.00000 0.00002 0.00002 2.58574 R33 2.78756 -0.00008 0.00000 -0.00010 -0.00010 2.78746 R34 2.62053 0.00000 0.00000 0.00000 0.00000 2.62053 R35 2.04592 -0.00000 0.00000 -0.00000 -0.00000 2.04592 R36 2.61807 0.00000 0.00000 0.00000 0.00000 2.61807 R37 2.04693 -0.00000 0.00000 -0.00000 -0.00000 2.04693 R38 2.04313 0.00000 0.00000 0.00000 0.00000 2.04313 R39 2.04065 0.00000 0.00000 0.00001 0.00001 2.04065 R40 2.64778 0.00013 0.00000 0.00015 0.00015 2.64793 R41 2.64690 0.00012 0.00000 0.00015 0.00015 2.64704 R42 2.04175 -0.00000 0.00000 -0.00000 -0.00000 2.04175 R43 2.61880 -0.00016 0.00000 -0.00019 -0.00019 2.61861 R44 2.04954 -0.00001 0.00000 -0.00002 -0.00002 2.04952 R45 2.62082 -0.00015 0.00000 -0.00019 -0.00019 2.62063 R46 2.04768 -0.00001 0.00000 -0.00001 -0.00001 2.04767 R47 2.64560 0.00030 0.00000 0.00037 0.00037 2.64597 R48 2.04868 -0.00001 0.00000 -0.00001 -0.00001 2.04867 R49 2.64361 0.00031 0.00000 0.00038 0.00038 2.64399 R50 2.04887 -0.00001 0.00000 -0.00001 -0.00001 2.04885 R51 2.71824 -0.00088 0.00000 -0.00107 -0.00107 2.71716 A1 1.56069 0.00000 0.00000 0.00001 0.00001 1.56070 A2 1.87644 -0.00000 0.00000 -0.00000 -0.00000 1.87644 A3 2.09762 -0.00000 0.00000 -0.00000 -0.00000 2.09762 A4 1.91307 0.00000 0.00000 0.00000 0.00000 1.91307 A5 2.26404 0.00000 0.00000 0.00000 0.00000 2.26404 A6 1.95078 -0.00002 0.00000 -0.00003 -0.00003 1.95076 A7 1.79293 -0.00000 0.00000 -0.00000 -0.00000 1.79293 A8 1.79177 0.00000 0.00000 0.00000 0.00000 1.79177 A9 1.87138 -0.00000 0.00000 -0.00000 -0.00000 1.87138 A10 1.90146 -0.00000 0.00000 -0.00000 -0.00000 1.90146 A11 1.92968 0.00000 0.00000 0.00000 0.00000 1.92968 A12 1.92139 0.00000 0.00000 0.00000 0.00000 1.92140 A13 1.91071 -0.00000 0.00000 -0.00000 -0.00000 1.91071 A14 1.92840 -0.00000 0.00000 -0.00000 -0.00000 1.92840 A15 1.94036 0.00000 0.00000 0.00000 0.00000 1.94036 A16 1.94836 -0.00000 0.00000 -0.00000 -0.00000 1.94836 A17 1.85794 0.00000 0.00000 0.00000 0.00000 1.85794 A18 1.92054 -0.00000 0.00000 -0.00000 -0.00000 1.92054 A19 1.91222 -0.00000 0.00000 -0.00000 -0.00000 1.91222 A20 1.88229 0.00000 0.00000 0.00000 0.00000 1.88230 A21 1.92776 -0.00000 0.00000 -0.00000 -0.00000 1.92776 A22 1.89945 -0.00000 0.00000 -0.00000 -0.00000 1.89945 A23 1.87787 0.00000 0.00000 0.00000 0.00000 1.87787 A24 1.89341 0.00000 0.00000 0.00000 0.00000 1.89341 A25 1.95312 0.00000 0.00000 0.00000 0.00000 1.95312 A26 1.91163 -0.00000 0.00000 -0.00000 -0.00000 1.91163 A27 2.13272 -0.00000 0.00000 -0.00000 -0.00000 2.13272 A28 2.11511 0.00000 0.00000 0.00000 0.00000 2.11511 A29 2.03535 0.00000 0.00000 0.00000 0.00000 2.03535 A30 1.91672 0.00000 0.00000 0.00000 0.00000 1.91672 A31 1.92916 -0.00000 0.00000 -0.00000 -0.00000 1.92916 A32 1.91892 0.00000 0.00000 0.00000 0.00000 1.91893 A33 1.90343 0.00000 0.00000 0.00000 0.00000 1.90343 A34 1.89925 0.00000 0.00000 0.00000 0.00000 1.89925 A35 1.89592 0.00000 0.00000 0.00000 0.00000 1.89592 A36 1.98864 0.00001 0.00000 0.00001 0.00001 1.98865 A37 2.11413 0.00000 0.00000 0.00000 0.00000 2.11413 A38 2.18041 -0.00001 0.00000 -0.00001 -0.00001 2.18040 A39 2.07461 -0.00000 0.00000 -0.00000 -0.00000 2.07461 A40 2.04853 0.00000 0.00000 0.00000 0.00000 2.04853 A41 2.16002 -0.00000 0.00000 -0.00000 -0.00000 2.16002 A42 2.12733 -0.00000 0.00000 -0.00000 -0.00000 2.12733 A43 2.06258 0.00000 0.00000 0.00000 0.00000 2.06258 A44 2.09324 0.00000 0.00000 0.00000 0.00000 2.09324 A45 2.00319 0.00003 0.00000 0.00004 0.00004 2.00323 A46 2.07571 -0.00002 0.00000 -0.00003 -0.00003 2.07568 A47 2.20426 -0.00001 0.00000 -0.00001 -0.00001 2.20425 A48 2.04234 -0.00000 0.00000 -0.00000 -0.00000 2.04234 A49 2.11491 0.00000 0.00000 0.00000 0.00000 2.11491 A50 2.12594 0.00000 0.00000 0.00000 0.00000 2.12594 A51 2.06721 -0.00000 0.00000 -0.00000 -0.00000 2.06721 A52 2.12494 -0.00000 0.00000 -0.00000 -0.00000 2.12494 A53 2.09104 0.00000 0.00000 0.00000 0.00000 2.09104 A54 1.92545 -0.00000 0.00000 -0.00000 -0.00000 1.92545 A55 2.13947 0.00000 0.00000 0.00000 0.00000 2.13948 A56 2.21824 0.00000 0.00000 0.00000 0.00000 2.21824 A57 1.92145 -0.00002 0.00000 -0.00002 -0.00002 1.92142 A58 2.10987 0.00001 0.00000 0.00001 0.00001 2.10988 A59 2.25184 0.00001 0.00000 0.00002 0.00002 2.25185 A60 2.06681 -0.00000 0.00000 -0.00000 -0.00000 2.06681 A61 2.08225 -0.00000 0.00000 -0.00000 -0.00000 2.08225 A62 2.13413 0.00000 0.00000 0.00000 0.00000 2.13413 A63 2.11853 -0.00004 0.00000 -0.00004 -0.00004 2.11849 A64 2.08481 -0.00006 0.00000 -0.00007 -0.00007 2.08474 A65 2.07984 0.00009 0.00000 0.00011 0.00011 2.07995 A66 2.00136 0.00000 0.00000 0.00000 0.00000 2.00136 A67 2.12467 -0.00000 0.00000 -0.00000 -0.00000 2.12467 A68 2.15715 0.00000 0.00000 0.00000 0.00000 2.15715 A69 2.10630 0.00001 0.00000 0.00001 0.00001 2.10632 A70 2.09969 0.00001 0.00000 0.00002 0.00002 2.09971 A71 2.07712 -0.00002 0.00000 -0.00003 -0.00003 2.07709 A72 2.10536 0.00001 0.00000 0.00001 0.00001 2.10537 A73 2.07628 0.00001 0.00000 0.00001 0.00001 2.07629 A74 2.10155 -0.00002 0.00000 -0.00003 -0.00003 2.10152 A75 2.08715 -0.00009 0.00000 -0.00011 -0.00011 2.08704 A76 2.10296 0.00004 0.00000 0.00005 0.00005 2.10302 A77 2.09305 0.00005 0.00000 0.00006 0.00006 2.09311 A78 2.08784 -0.00009 0.00000 -0.00011 -0.00011 2.08773 A79 2.10325 0.00005 0.00000 0.00005 0.00005 2.10331 A80 2.09209 0.00005 0.00000 0.00006 0.00006 2.09215 A81 2.09985 0.00007 0.00000 0.00009 0.00009 2.09994 A82 2.09103 -0.00004 0.00000 -0.00005 -0.00005 2.09099 A83 2.09230 -0.00003 0.00000 -0.00004 -0.00004 2.09226 A84 3.14138 -0.00000 0.00000 -0.00000 -0.00000 3.14138 A85 3.14156 -0.00000 0.00000 -0.00000 -0.00000 3.14155 D1 0.00636 -0.00000 0.00000 -0.00000 -0.00000 0.00636 D2 -3.13712 0.00000 0.00000 0.00000 0.00000 -3.13712 D3 -0.00627 0.00000 0.00000 0.00000 0.00000 -0.00627 D4 3.12705 -0.00000 0.00000 -0.00000 -0.00000 3.12705 D5 -2.89428 -0.00001 0.00000 -0.00001 -0.00001 -2.89429 D6 -0.81532 -0.00000 0.00000 -0.00001 -0.00001 -0.81532 D7 1.30706 -0.00000 0.00000 -0.00000 -0.00000 1.30705 D8 3.02960 -0.00001 0.00000 -0.00001 -0.00001 3.02959 D9 0.01422 0.00000 0.00000 0.00000 0.00000 0.01422 D10 -1.02144 0.00001 0.00000 0.00001 0.00001 -1.02143 D11 1.05538 0.00001 0.00000 0.00001 0.00001 1.05538 D12 3.12529 0.00001 0.00000 0.00001 0.00001 3.12530 D13 1.96538 -0.00000 0.00000 -0.00000 -0.00000 1.96538 D14 -2.24099 -0.00000 0.00000 -0.00000 -0.00000 -2.24100 D15 -0.17108 -0.00000 0.00000 -0.00000 -0.00000 -0.17108 D16 -0.02006 -0.00000 0.00000 -0.00000 -0.00000 -0.02006 D17 3.12798 0.00000 0.00000 0.00000 0.00000 3.12798 D18 -3.01972 0.00001 0.00000 0.00001 0.00001 -3.01971 D19 0.12832 0.00001 0.00000 0.00001 0.00001 0.12834 D20 -0.00449 0.00000 0.00000 0.00000 0.00000 -0.00449 D21 3.13907 -0.00000 0.00000 -0.00000 -0.00000 3.13907 D22 -0.00056 -0.00000 0.00000 -0.00000 -0.00000 -0.00056 D23 -3.13530 0.00000 0.00000 0.00000 0.00000 -3.13529 D24 -0.00419 -0.00000 0.00000 -0.00000 -0.00000 -0.00419 D25 3.13210 -0.00000 0.00000 -0.00000 -0.00000 3.13210 D26 0.01614 0.00000 0.00000 0.00000 0.00000 0.01614 D27 -3.13226 -0.00000 0.00000 -0.00000 -0.00000 -3.13227 D28 -0.00732 -0.00000 0.00000 -0.00000 -0.00000 -0.00732 D29 3.13969 -0.00000 0.00000 -0.00000 -0.00000 3.13969 D30 -0.92545 0.00001 0.00000 0.00001 0.00001 -0.92544 D31 1.22643 0.00001 0.00000 0.00001 0.00001 1.22644 D32 -3.00695 0.00001 0.00000 0.00001 0.00001 -3.00694 D33 -2.99154 0.00001 0.00000 0.00001 0.00001 -2.99153 D34 -0.83966 0.00001 0.00000 0.00001 0.00001 -0.83965 D35 1.21015 0.00001 0.00000 0.00001 0.00001 1.21016 D36 1.16855 0.00001 0.00000 0.00001 0.00001 1.16856 D37 -2.96276 0.00001 0.00000 0.00001 0.00001 -2.96275 D38 -0.91295 0.00001 0.00000 0.00001 0.00001 -0.91294 D39 1.29075 0.00000 0.00000 0.00000 0.00000 1.29076 D40 -0.78972 0.00000 0.00000 0.00001 0.00001 -0.78972 D41 -2.90072 0.00000 0.00000 0.00000 0.00000 -2.90072 D42 -2.94494 0.00000 0.00000 0.00000 0.00000 -2.94493 D43 1.25777 0.00000 0.00000 0.00000 0.00000 1.25778 D44 -0.85323 0.00000 0.00000 0.00000 0.00000 -0.85322 D45 -0.83240 0.00000 0.00000 0.00000 0.00000 -0.83240 D46 -2.91288 0.00000 0.00000 0.00000 0.00000 -2.91287 D47 1.25931 0.00000 0.00000 0.00000 0.00000 1.25931 D48 -3.04179 0.00000 0.00000 0.00001 0.00001 -3.04179 D49 0.10121 0.00001 0.00000 0.00001 0.00001 0.10122 D50 1.18348 0.00001 0.00000 0.00001 0.00001 1.18349 D51 -1.95670 0.00001 0.00000 0.00001 0.00001 -1.95669 D52 -0.93539 0.00000 0.00000 0.00001 0.00001 -0.93539 D53 2.20761 0.00001 0.00000 0.00001 0.00001 2.20762 D54 1.10749 -0.00000 0.00000 -0.00001 -0.00001 1.10749 D55 -0.99341 -0.00000 0.00000 -0.00000 -0.00000 -0.99342 D56 -3.08640 -0.00000 0.00000 -0.00000 -0.00000 -3.08641 D57 -1.06024 -0.00000 0.00000 -0.00000 -0.00000 -1.06024 D58 3.12204 -0.00000 0.00000 -0.00000 -0.00000 3.12204 D59 1.02905 -0.00000 0.00000 -0.00000 -0.00000 1.02905 D60 -3.12693 -0.00000 0.00000 -0.00000 -0.00000 -3.12694 D61 1.05535 -0.00000 0.00000 -0.00000 -0.00000 1.05534 D62 -1.03764 -0.00000 0.00000 -0.00000 -0.00000 -1.03765 D63 1.85889 0.00000 0.00000 0.00001 0.00001 1.85890 D64 -1.28481 0.00001 0.00000 0.00001 0.00001 -1.28480 D65 -2.26120 0.00001 0.00000 0.00001 0.00001 -2.26119 D66 0.87829 0.00001 0.00000 0.00001 0.00001 0.87830 D67 -0.17618 0.00000 0.00000 0.00001 0.00001 -0.17617 D68 2.96331 0.00001 0.00000 0.00001 0.00001 2.96332 D69 0.00789 0.00000 0.00000 0.00000 0.00000 0.00789 D70 3.14075 0.00000 0.00000 0.00000 0.00000 3.14075 D71 -3.13506 -0.00000 0.00000 -0.00000 -0.00000 -3.13506 D72 -0.00220 -0.00000 0.00000 -0.00000 -0.00000 -0.00220 D73 3.14016 -0.00000 0.00000 -0.00000 -0.00000 3.14016 D74 0.00763 -0.00000 0.00000 -0.00000 -0.00000 0.00762 D75 -0.00009 0.00000 0.00000 0.00000 0.00000 -0.00009 D76 -3.13263 0.00000 0.00000 0.00000 0.00000 -3.13263 D77 3.13586 0.00000 0.00000 0.00000 0.00000 3.13586 D78 -0.00390 0.00000 0.00000 0.00000 0.00000 -0.00390 D79 0.00288 0.00000 0.00000 0.00000 0.00000 0.00288 D80 -3.13688 0.00000 0.00000 0.00000 0.00000 -3.13688 D81 0.00152 -0.00000 0.00000 -0.00000 -0.00000 0.00152 D82 -3.13979 0.00000 0.00000 0.00000 0.00000 -3.13979 D83 3.13390 -0.00000 0.00000 -0.00000 -0.00000 3.13390 D84 -0.00740 0.00000 0.00000 0.00000 0.00000 -0.00740 D85 0.00529 -0.00000 0.00000 -0.00000 -0.00000 0.00529 D86 -3.12716 0.00000 0.00000 0.00000 0.00000 -3.12716 D87 3.13944 -0.00001 0.00000 -0.00001 -0.00001 3.13944 D88 0.00699 -0.00000 0.00000 -0.00001 -0.00001 0.00699 D89 -2.96488 0.00001 0.00000 0.00001 0.00001 -2.96488 D90 0.17673 0.00001 0.00000 0.00001 0.00001 0.17674 D91 0.18443 0.00001 0.00000 0.00001 0.00001 0.18444 D92 -2.95714 0.00001 0.00000 0.00002 0.00002 -2.95713 D93 3.14090 -0.00000 0.00000 -0.00000 -0.00000 3.14090 D94 -0.00131 0.00000 0.00000 0.00000 0.00000 -0.00131 D95 -0.00253 0.00000 0.00000 0.00000 0.00000 -0.00253 D96 3.13844 0.00000 0.00000 0.00000 0.00000 3.13844 D97 3.14017 -0.00000 0.00000 -0.00000 -0.00000 3.14017 D98 -0.00080 -0.00000 0.00000 -0.00000 -0.00000 -0.00080 D99 -0.00170 -0.00000 0.00000 -0.00000 -0.00000 -0.00170 D100 3.14052 -0.00000 0.00000 -0.00000 -0.00000 3.14052 D101 -3.13368 0.00000 0.00000 0.00000 0.00000 -3.13368 D102 0.02077 0.00000 0.00000 0.00000 0.00000 0.02077 D103 0.00789 0.00000 0.00000 0.00000 0.00000 0.00789 D104 -3.12084 0.00000 0.00000 0.00000 0.00000 -3.12084 D105 3.13529 -0.00000 0.00000 -0.00000 -0.00000 3.13529 D106 -0.00365 -0.00000 0.00000 -0.00000 -0.00000 -0.00365 D107 -0.00628 -0.00000 0.00000 -0.00000 -0.00000 -0.00628 D108 3.13796 -0.00000 0.00000 -0.00000 -0.00000 3.13796 D109 -0.00424 0.00000 0.00000 0.00000 0.00000 -0.00424 D110 -3.13946 0.00000 0.00000 0.00000 0.00000 -3.13946 D111 3.12466 0.00000 0.00000 0.00000 0.00000 3.12466 D112 -0.01056 0.00000 0.00000 0.00000 0.00000 -0.01056 D113 0.00106 0.00000 0.00000 0.00000 0.00000 0.00106 D114 -3.13897 0.00000 0.00000 0.00000 0.00000 -3.13897 D115 3.13996 -0.00000 0.00000 -0.00000 -0.00000 3.13996 D116 -0.00007 0.00000 0.00000 0.00000 0.00000 -0.00007 D117 -0.00109 -0.00000 0.00000 -0.00000 -0.00000 -0.00109 D118 -3.13963 -0.00000 0.00000 -0.00000 -0.00000 -3.13963 D119 3.13417 -0.00000 0.00000 -0.00000 -0.00000 3.13416 D120 -0.00437 -0.00000 0.00000 -0.00000 -0.00000 -0.00437 D121 0.00268 -0.00000 0.00000 -0.00000 -0.00000 0.00268 D122 3.14121 0.00000 0.00000 0.00000 0.00000 3.14121 D123 -3.14047 -0.00000 0.00000 -0.00000 -0.00000 -3.14047 D124 -0.00193 0.00000 0.00000 0.00000 0.00000 -0.00193 Item Value Threshold Converged? Maximum Force 0.041057 0.000002 NO RMS Force 0.002547 0.000001 NO Maximum Displacement 0.044429 0.000006 NO RMS Displacement 0.003139 0.000004 NO Predicted change in Energy=-1.967522D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.755212 -1.550562 2.613092 2 9 0 -3.555463 -0.923800 1.740726 3 9 0 -6.938585 -0.986254 -1.491051 4 8 0 -0.783605 0.307134 -1.222016 5 7 0 -2.202320 2.003473 0.786690 6 7 0 1.568930 -1.038374 0.239119 7 7 0 -1.992234 2.743573 -0.321354 8 7 0 -3.827565 3.466163 0.769599 9 7 0 8.686562 0.776691 -1.729694 10 6 0 -1.506329 -0.179794 -0.117492 11 6 0 -0.867307 -1.538936 0.288173 12 6 0 -1.386698 0.832497 1.047113 13 6 0 -2.976154 -0.397438 -0.489876 14 6 0 -0.780227 -2.488326 -0.909429 15 6 0 0.498090 -1.350863 0.898558 16 6 0 -3.934552 -0.763913 0.452996 17 6 0 -3.420212 -0.237534 -1.803098 18 6 0 2.667973 -0.932566 1.067818 19 6 0 -5.269962 -0.967880 0.152868 20 6 0 -4.751945 -0.433195 -2.157982 21 6 0 -3.305558 2.437031 1.415342 22 6 0 2.413855 -1.172518 2.390746 23 6 0 -5.652058 -0.795082 -1.168928 24 6 0 3.972692 -0.574275 0.480329 25 6 0 -2.990668 3.609481 -0.286876 26 6 0 5.155942 -0.655776 1.226457 27 6 0 4.033354 -0.143163 -0.851051 28 6 0 6.372760 -0.306658 0.662844 29 6 0 5.245906 0.206910 -1.425788 30 6 0 6.419144 0.126994 -0.667688 31 6 0 7.679454 0.488146 -1.258139 32 1 0 -1.520088 -1.972546 1.053122 33 1 0 -0.342023 1.141923 1.131278 34 1 0 -1.717303 0.404558 1.993432 35 1 0 -0.119193 -2.067372 -1.667659 36 1 0 -1.769042 -2.645995 -1.346049 37 1 0 -0.381445 -3.453844 -0.591190 38 1 0 -1.021805 1.243712 -1.338052 39 1 0 -2.694269 0.038974 -2.558649 40 1 0 -5.980411 -1.248031 0.920279 41 1 0 -5.093915 -0.310066 -3.178373 42 1 0 -3.674911 1.981803 2.323799 43 1 0 3.092641 -1.141282 3.230024 44 1 0 -3.111464 4.368122 -1.046642 45 1 0 5.132742 -1.005562 2.252802 46 1 0 3.116709 -0.084660 -1.425928 47 1 0 7.286617 -0.372760 1.242318 48 1 0 5.290327 0.542662 -2.455740 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.442496 0.000000 3 F 8.738246 4.679080 0.000000 4 O 4.530678 4.239840 6.295157 0.000000 5 N 4.971308 3.363050 6.046385 2.987510 0.000000 6 N 2.561293 5.341101 8.681821 3.078917 4.875961 7 N 5.882094 4.488372 6.304457 2.864998 1.348942 8 N 7.040444 4.504321 5.883281 4.817852 2.186591 9 N 9.337141 12.837549 15.726097 9.495382 11.242994 10 C 3.801270 2.864519 5.660958 1.406913 2.463453 11 C 2.835128 3.116807 6.350709 2.386557 3.818303 12 C 3.566376 2.875626 6.369740 2.405967 1.450601 13 C 4.988106 2.363946 4.129153 2.416552 2.827157 14 C 3.955392 4.144032 6.365522 2.812885 5.007537 15 C 1.745170 4.162082 7.819674 2.981364 4.307702 16 C 5.222903 1.351858 3.585103 3.725759 3.281830 17 C 6.217793 3.612194 3.610665 2.754273 3.634883 18 C 2.535437 6.259715 9.941662 4.323608 5.693777 19 C 6.534136 2.337251 2.342458 4.862444 4.317533 20 C 7.371596 4.107577 2.352034 4.143892 4.594457 21 C 5.815957 3.385781 5.776234 4.225206 1.341757 22 C 1.715649 6.009755 10.127743 5.046303 5.828292 23 C 7.478472 3.588644 1.339948 4.991947 4.853560 24 C 3.981706 7.640935 11.095586 5.128082 6.698463 25 C 7.004818 4.998079 6.177124 4.080577 2.086456 26 C 4.699981 8.730686 12.400469 6.496186 7.836390 27 C 4.972652 8.057100 11.022878 4.852162 6.795136 28 C 6.075163 10.005614 13.501592 7.425833 8.881668 29 C 6.290277 9.421753 12.242946 6.033786 7.974883 30 C 6.757058 10.314913 13.429302 7.226294 8.942372 31 C 8.190719 11.713673 14.694051 8.465071 10.204263 32 H 2.790800 2.390695 6.066770 3.303876 4.042913 33 H 3.263307 3.868442 7.410828 2.535717 2.078873 34 H 3.212445 2.281935 6.429445 3.349685 2.061066 35 H 4.399602 4.973208 6.906817 2.505658 5.189896 36 H 4.821475 3.960484 5.431384 3.115677 5.133600 37 H 3.896395 4.681169 7.063627 3.834662 5.915779 38 H 5.155317 4.538327 6.324906 0.973335 2.546641 39 H 6.416576 4.489234 4.495005 2.347155 3.910570 40 H 6.951673 2.580432 2.607899 5.832218 4.986391 41 H 8.324192 5.190476 2.589806 4.773577 5.425450 42 H 5.673383 2.965935 5.832153 4.872061 2.128779 43 H 2.451875 6.816348 11.087744 6.078146 6.625404 44 H 7.960883 5.997582 6.596491 4.684155 3.127173 45 H 4.426014 8.703667 12.638582 6.985750 8.062686 46 H 4.902980 7.433016 10.095842 3.925242 6.127645 47 H 6.776835 10.867509 14.498415 8.465440 9.792548 48 H 7.116313 9.899941 12.361815 6.202434 8.293797 6 7 8 9 10 6 N 0.000000 7 N 5.224859 0.000000 8 N 7.049428 2.254053 0.000000 9 N 7.604694 10.949372 13.041591 0.000000 10 C 3.212717 2.970478 4.412264 10.363835 0.000000 11 C 2.487614 4.469549 5.834888 10.035454 1.555693 12 C 3.590091 2.427259 3.601534 10.449131 1.547692 13 C 4.647583 3.295823 4.151939 11.787056 1.531805 14 C 2.989994 5.402552 6.896474 10.047550 2.546313 15 C 1.295842 4.945130 6.475467 8.859191 2.534059 16 C 5.514471 4.083464 4.243257 12.900780 2.561820 17 C 5.450095 3.622387 4.527922 12.149404 2.550991 18 C 1.380519 6.096009 7.850463 6.853543 4.404136 19 C 6.839799 4.974260 4.703361 14.190565 3.854751 20 C 6.787179 4.591412 4.962883 13.499657 3.842114 21 C 6.101031 2.198840 1.322342 12.508354 3.526270 22 C 2.315468 6.488827 7.943602 7.753985 4.758634 23 C 7.361010 5.160889 5.024428 14.435407 4.321015 24 C 2.460008 6.872493 8.789359 5.378651 5.525638 25 C 6.532164 1.322064 1.355388 12.102236 4.073151 26 C 3.740036 8.065216 9.894569 4.822455 6.813120 27 C 2.839588 6.702354 8.800443 4.823949 5.588160 28 C 4.877676 8.957995 10.876222 3.500223 7.918652 29 C 4.224074 7.748878 9.887889 3.500731 6.888676 30 C 5.070006 8.815765 10.872483 2.586725 7.950469 31 C 6.473835 9.975273 12.057852 1.148864 9.280400 32 H 3.328259 4.934965 5.914761 10.930602 2.141141 33 H 3.033379 2.720041 4.204987 9.478074 2.159160 34 H 3.994872 3.302243 3.914639 11.056245 2.200449 35 H 2.746706 5.335355 7.093114 9.253856 2.808935 36 H 4.029796 5.490652 6.787633 11.008252 2.767764 37 H 3.213700 6.409012 7.849458 10.070867 3.494160 38 H 3.795694 2.055479 4.153767 9.727480 1.936724 39 H 5.211819 3.579552 4.909910 11.434803 2.723658 40 H 7.582908 5.777552 5.184696 15.041341 4.715455 41 H 7.523509 5.206504 5.608033 13.898966 4.717705 42 H 6.400409 3.226225 2.154569 13.064804 3.916012 43 H 3.358243 7.318493 8.670150 7.718119 5.768955 44 H 7.265637 2.101875 2.150595 12.351452 4.911550 45 H 4.093502 8.452668 10.123405 5.627285 7.097708 46 H 2.465273 5.943087 8.102569 5.644242 4.805573 47 H 5.843063 9.912300 11.768001 3.480508 8.899562 48 H 4.859087 7.901601 10.103743 3.480852 7.223840 11 12 13 14 15 11 C 0.000000 12 C 2.543512 0.000000 13 C 2.521035 2.530109 0.000000 14 C 1.530743 3.901760 3.061035 0.000000 15 C 1.507399 2.888176 3.860977 2.489324 0.000000 16 C 3.167936 3.064811 1.393499 3.844421 4.493479 17 C 3.547448 3.661127 1.395460 3.582490 4.887898 18 C 3.670659 4.422242 5.879536 4.268487 2.216306 19 C 4.441597 4.372731 2.449505 4.857772 5.828649 20 C 4.721944 4.816586 2.436655 4.642951 6.143893 21 C 4.798322 2.528269 3.431119 6.003416 5.392861 22 C 3.914218 4.502182 6.160433 4.777517 2.434869 23 C 5.056709 5.074757 2.789210 5.164219 6.512121 24 C 4.938935 5.569857 7.018478 5.308979 3.584809 25 C 5.598709 3.473310 4.012084 6.515894 6.179134 26 C 6.159535 6.712172 8.315258 6.569501 4.720831 27 C 5.221350 5.825110 7.023412 5.354789 4.125259 28 C 7.353737 7.852039 9.420148 7.641789 5.971404 29 C 6.584605 7.106197 8.297195 6.621571 5.510989 30 C 7.535341 8.023057 9.411603 7.663503 6.300481 31 C 8.918927 9.360976 10.719910 8.974808 7.720445 32 H 1.095119 2.808219 2.642335 2.159868 2.117409 33 H 2.858978 1.092783 3.454913 4.187507 2.640820 34 H 2.721685 1.089931 2.897365 4.203985 3.031208 35 H 2.159675 4.169628 3.512560 1.090450 2.734939 36 H 2.170112 4.239495 2.691869 1.092361 3.443184 37 H 2.162455 4.697584 4.010536 1.092029 2.723134 38 H 3.226703 2.447705 2.689286 3.764331 3.747576 39 H 3.732558 3.916752 2.133011 3.573617 4.906637 40 H 5.160234 5.044491 3.426019 5.650494 6.479354 41 H 5.602792 5.736170 3.423530 5.338617 6.998224 42 H 4.941864 2.861250 3.750443 6.230170 5.527379 43 H 4.949122 5.359607 7.156902 5.826551 3.494474 44 H 6.458429 4.456374 4.799881 7.243230 7.037008 45 H 6.335996 6.880062 8.581743 6.867423 4.840786 46 H 4.574434 5.218983 6.172277 4.607655 3.723394 47 H 8.291974 8.758832 10.407957 8.612758 6.867237 48 H 7.055393 7.545637 8.548866 6.959137 6.148356 16 17 18 19 20 16 C 0.000000 17 C 2.373096 0.000000 18 C 6.633233 6.766921 0.000000 19 C 1.383834 2.789405 7.990568 0.000000 20 C 2.755851 1.392027 8.106191 2.427809 0.000000 21 C 3.401145 4.186263 6.867170 4.128697 4.806129 22 C 6.650121 7.245610 1.368316 8.005687 8.519755 23 C 2.362507 2.386246 8.616545 1.386723 1.385422 24 C 7.909565 7.744835 1.475062 9.256824 9.115913 25 C 4.534854 4.157278 7.381436 5.132327 4.790236 26 C 9.123980 9.105139 2.508340 10.485679 10.472353 27 C 8.097741 7.514716 2.483844 9.393599 8.886713 28 C 10.319583 10.098908 3.779049 11.672628 11.477462 29 C 9.420889 8.685707 3.763272 10.698400 10.045042 30 C 10.452209 9.911356 4.266842 11.768911 11.283972 31 C 11.805963 11.136704 5.704686 13.107186 12.497930 32 H 2.765969 3.844312 4.315278 3.985143 4.808918 33 H 4.122930 4.470874 3.656173 5.449141 5.722556 34 H 2.941847 4.210205 4.677104 4.229970 5.210098 35 H 4.555563 3.776690 4.066806 5.572578 4.936937 36 H 3.386477 2.955663 5.333825 4.161642 3.801767 37 H 4.577185 4.587753 4.290466 5.534549 5.538992 38 H 3.965162 2.857047 4.913131 5.016056 4.171121 39 H 3.354540 1.083655 6.545899 3.873019 2.148839 40 H 2.153662 3.872016 8.655393 1.082655 3.413031 41 H 3.838872 2.167469 8.869303 3.400129 1.083191 42 H 3.332608 4.692719 7.092475 3.994717 5.203709 43 H 7.565430 8.280479 2.213377 8.912468 9.543036 44 H 5.409637 4.677566 8.122199 5.879698 5.194122 45 H 9.247352 9.497012 2.735801 10.612605 10.839265 46 H 7.328849 6.549577 2.671906 8.579564 7.910315 47 H 11.255695 11.132342 4.655718 12.617794 12.509703 48 H 9.760444 8.769728 4.633411 10.982088 10.093968 21 22 23 24 25 21 C 0.000000 22 C 6.833151 0.000000 23 C 4.757213 8.824551 0.000000 24 C 7.931906 2.537234 9.767529 0.000000 25 C 2.090775 7.697145 5.221225 8.159706 0.000000 26 C 9.010999 3.023512 11.071140 1.401224 9.319326 27 C 8.102689 3.767173 9.712531 1.400754 7.983578 28 C 10.087810 4.405483 12.173339 2.421829 10.193718 29 C 9.282941 4.948663 10.946945 2.421696 8.984195 30 C 10.210049 5.204334 12.116740 2.791926 10.040781 31 C 11.472407 6.618058 13.393426 4.229787 11.159641 32 H 4.771109 4.231453 4.837056 5.696830 5.925978 33 H 3.246620 3.812841 6.102411 4.688905 3.887843 34 H 2.643424 4.439763 5.188637 5.968554 4.134343 35 H 6.320401 4.867006 5.699128 4.856615 6.509884 36 H 5.985258 5.799258 4.305237 6.371435 6.461052 37 H 6.875974 4.680822 5.931455 5.329031 7.535994 38 H 3.771037 5.616570 5.062068 5.617525 3.252423 39 H 4.681554 7.215065 3.372757 7.352540 4.242325 40 H 4.580350 8.522422 2.162814 9.985577 5.830198 41 H 5.643312 9.387519 2.141176 9.780555 5.305398 42 H 1.081180 6.857645 4.880507 8.271502 3.151690 43 H 7.552109 1.079867 9.794917 2.942245 8.482039 44 H 3.134987 8.546548 5.755715 8.771784 1.080450 45 H 9.151923 2.727499 11.316557 2.161802 9.681858 46 H 7.461719 4.030439 8.801251 2.146217 7.228013 47 H 10.959883 5.069744 13.168211 3.406367 11.127410 48 H 9.615775 5.891040 11.098704 3.406496 9.093086 26 27 28 29 30 26 C 0.000000 27 C 2.416405 0.000000 28 C 1.385709 2.791313 0.000000 29 C 2.790470 1.386779 2.428154 0.000000 30 C 2.407529 2.408028 1.400186 1.399138 0.000000 31 C 3.721544 3.722676 2.455471 2.455474 1.437861 32 H 6.806856 6.149246 8.076171 7.528193 8.390510 33 H 5.785187 4.972424 6.885210 6.215930 7.069635 34 H 6.996717 6.439032 8.229545 7.759923 8.565067 35 H 6.180255 4.648986 7.118764 5.832251 6.968862 36 H 7.650762 6.338532 8.706152 7.573304 8.671565 37 H 6.464957 5.524363 7.556233 6.764966 7.686109 38 H 6.953367 5.264525 7.815805 6.353492 7.554083 39 H 8.742741 6.943341 9.628525 8.022342 9.307942 40 H 11.156292 10.229068 12.391662 11.560756 12.576220 41 H 11.161613 9.420792 12.092956 10.500034 11.791738 42 H 9.281430 8.603052 10.437984 9.838223 10.690147 43 H 2.916711 4.305386 4.248080 5.303843 5.278854 44 H 9.937632 8.452123 10.711042 9.343719 10.438547 45 H 1.084562 3.403864 2.134029 3.874909 3.386263 46 H 3.394082 1.083580 3.874806 2.149069 3.394968 47 H 2.149448 3.875387 1.084110 3.408710 2.156476 48 H 3.874647 2.150666 3.408603 1.084207 2.155026 31 32 33 34 35 31 C 0.000000 32 H 9.799413 0.000000 33 H 8.395286 3.330745 0.000000 34 H 9.943779 2.563923 1.782810 0.000000 35 H 8.216889 3.061723 4.264185 4.697657 0.000000 36 H 9.955131 2.504302 4.745720 4.523349 1.777707 37 H 8.997900 2.488878 4.908108 4.832396 1.774786 38 H 8.734367 4.038603 2.563212 3.505237 3.447699 39 H 10.464569 4.297651 4.512773 4.670070 3.444065 40 H 13.941009 4.520736 6.127628 4.696467 6.459305 41 H 12.941537 5.782873 6.577374 6.217697 5.488009 42 H 11.999287 4.679184 3.638083 2.535561 6.706019 43 H 6.620989 5.167898 4.627599 5.201379 5.929655 44 H 11.469213 6.866262 4.777185 5.186094 7.124250 45 H 4.587332 6.828941 5.986866 6.998488 6.639298 46 H 4.601620 5.586562 4.472877 5.941298 3.802714 47 H 2.673531 8.952829 7.778350 9.068570 8.135459 48 H 2.673041 8.063506 6.704414 8.301872 6.057743 36 37 38 39 40 36 H 0.000000 37 H 1.774220 0.000000 38 H 3.960839 4.799468 0.000000 39 H 3.087962 4.628157 2.395493 0.000000 40 H 4.982587 6.204722 5.991379 4.955608 0.000000 41 H 4.457438 6.227699 4.731076 2.502835 4.297046 42 H 6.206177 6.992163 4.581802 5.345516 4.209160 43 H 6.844017 5.658523 6.594254 8.269829 9.363044 44 H 7.147697 8.297204 3.770084 4.604534 6.606119 45 H 7.954708 6.669980 7.472076 9.246796 11.195382 46 H 5.517008 4.928008 4.347365 5.921639 9.466557 47 H 9.688766 8.464869 8.848794 10.688076 13.299768 48 H 7.825192 7.184539 6.448542 8.001129 11.900992 41 42 43 44 45 41 H 0.000000 42 H 6.127001 0.000000 43 H 10.429677 7.508306 0.000000 44 H 5.509975 4.167957 9.334577 0.000000 45 H 11.600254 9.300760 2.266141 10.379295 0.000000 46 H 8.398583 8.028501 4.774402 7.665590 4.294824 47 H 13.146254 11.263599 4.704363 11.654844 2.461848 48 H 10.444224 10.261121 6.324033 9.338618 4.959053 46 47 48 46 H 0.000000 47 H 4.958899 0.000000 48 H 2.485691 4.301024 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2893903 0.0617690 0.0598749 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3108.2143866790 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : TetraHydroFuran, Eps= 7.425700 Eps(inf)= 1.974025 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-44069.chk" B after Tr= -0.000429 -0.000142 0.000225 Rot= 1.000000 0.000005 0.000012 0.000010 Ang= 0.00 deg. ExpMin= 1.17D-01 ExpMax= 2.19D+04 ExpMxC= 3.30D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 1009 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 1009 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= 41403675. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 217. Iteration 1 A*A^-1 deviation from orthogonality is 3.19D-15 for 1310 824. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 750. Iteration 1 A^-1*A deviation from orthogonality is 3.03D-15 for 820 242. Error on total polarization charges = 0.00945 SCF Done: E(RM062X) = -1794.87981419 A.U. after 10 cycles NFock= 10 Conv=0.79D-08 -V/T= 2.0070 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000019936 -0.000011392 -0.000005786 2 9 0.000000064 -0.000004065 -0.000000828 3 9 -0.000001979 0.000001293 -0.000000084 4 8 0.000001898 0.000003851 0.000000674 5 7 0.000021060 0.000021215 0.000027471 6 7 -0.000001916 -0.000002394 0.000004373 7 7 -0.000005906 -0.000003487 0.000001051 8 7 -0.000002378 -0.000001347 0.000002774 9 7 0.020417904 0.005852462 -0.009562137 10 6 0.000004872 -0.000003729 -0.000004179 11 6 0.000003761 0.000000561 -0.000001614 12 6 -0.000001162 -0.000013406 -0.000008263 13 6 -0.000004289 0.000017172 0.000008946 14 6 0.000006617 0.000002337 -0.000002060 15 6 -0.000014222 -0.000016188 0.000021174 16 6 -0.000000556 0.000005512 0.000001322 17 6 0.000001811 -0.000010498 -0.000001412 18 6 -0.000004375 -0.000015188 0.000021514 19 6 -0.000000208 -0.000001472 -0.000000310 20 6 -0.000001153 0.000002813 0.000000846 21 6 -0.000009903 -0.000014373 -0.000008893 22 6 0.000003133 0.000018635 -0.000014909 23 6 0.000001530 0.000000070 0.000000306 24 6 0.000056134 0.000016420 -0.000029048 25 6 -0.000001699 -0.000000804 0.000004128 26 6 -0.000093516 -0.000023353 -0.000001663 27 6 -0.000059776 -0.000017855 0.000067880 28 6 0.000006949 0.000079675 -0.000239014 29 6 0.000211489 -0.000012484 0.000138792 30 6 -0.000510722 -0.000144789 0.000234031 31 6 -0.019980226 -0.005721570 0.009355637 32 1 -0.000013191 -0.000000095 -0.000012334 33 1 -0.000000820 0.000000762 -0.000000410 34 1 0.000005528 -0.000004504 0.000001281 35 1 -0.000003571 0.000003871 -0.000003852 36 1 -0.000001313 -0.000002714 -0.000000857 37 1 0.000004079 0.000001994 -0.000004193 38 1 -0.000006717 -0.000001896 -0.000003012 39 1 -0.000000249 0.000003293 0.000001049 40 1 0.000000006 -0.000000510 -0.000000016 41 1 -0.000000528 0.000002248 0.000000485 42 1 0.000004811 0.000001971 0.000007264 43 1 0.000000607 -0.000004316 -0.000005035 44 1 -0.000000430 0.000001166 0.000005862 45 1 -0.000010299 -0.000007175 0.000003506 46 1 -0.000007800 -0.000001239 0.000004963 47 1 0.000006048 -0.000002283 0.000000682 48 1 0.000000538 0.000005804 -0.000006100 ------------------------------------------------------------------- Cartesian Forces: Max 0.020417904 RMS 0.002716390 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.023292681 RMS 0.001445027 Search for a local minimum. Step number 154 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 63 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 -1 0 0 0 -1 0 0 -1 0 -1 -1 0 0 -1 Use linear search instead of GDIIS. Skip linear search -- no minimum in search direction. Steepest descent instead of Quadratic search. Steepest descent step scaled to max of 0.05000. Iteration 1 RMS(Cart)= 0.00313685 RMS(Int)= 0.00000013 Iteration 2 RMS(Cart)= 0.00000036 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29789 -0.00001 0.00000 -0.00003 -0.00003 3.29787 R2 3.24211 0.00002 0.00000 0.00005 0.00005 3.24215 R3 2.55464 -0.00000 0.00000 -0.00000 -0.00000 2.55464 R4 2.53213 0.00000 0.00000 0.00000 0.00000 2.53214 R5 2.65868 0.00000 0.00000 0.00000 0.00000 2.65868 R6 1.83934 -0.00000 0.00000 -0.00000 -0.00000 1.83933 R7 2.54913 -0.00000 0.00000 -0.00000 -0.00000 2.54913 R8 2.74124 0.00000 0.00000 0.00001 0.00001 2.74124 R9 2.53555 -0.00000 0.00000 -0.00000 -0.00000 2.53555 R10 2.44879 0.00001 0.00000 0.00003 0.00003 2.44882 R11 2.60880 0.00001 0.00000 0.00002 0.00002 2.60883 R12 2.49834 0.00000 0.00000 0.00000 0.00000 2.49834 R13 2.49886 0.00000 0.00000 0.00000 0.00000 2.49887 R14 2.56131 -0.00000 0.00000 -0.00000 -0.00000 2.56131 R15 2.17104 0.02329 0.00000 0.05000 0.05000 2.22104 R16 2.93983 0.00000 0.00000 0.00000 0.00000 2.93983 R17 2.92471 -0.00000 0.00000 -0.00000 -0.00000 2.92471 R18 2.89469 0.00000 0.00000 0.00000 0.00000 2.89469 R19 2.89269 -0.00000 0.00000 -0.00000 -0.00000 2.89268 R20 2.84857 0.00000 0.00000 0.00001 0.00001 2.84858 R21 2.06948 0.00000 0.00000 0.00000 0.00000 2.06948 R22 2.06506 -0.00000 0.00000 -0.00000 -0.00000 2.06506 R23 2.05967 -0.00000 0.00000 -0.00000 -0.00000 2.05967 R24 2.63333 0.00000 0.00000 0.00000 0.00000 2.63333 R25 2.63704 -0.00000 0.00000 -0.00000 -0.00000 2.63704 R26 2.06065 -0.00000 0.00000 -0.00000 -0.00000 2.06065 R27 2.06426 0.00000 0.00000 0.00000 0.00000 2.06426 R28 2.06364 0.00000 0.00000 0.00000 0.00000 2.06364 R29 2.61507 0.00000 0.00000 0.00000 0.00000 2.61507 R30 2.63055 0.00000 0.00000 0.00000 0.00000 2.63055 R31 2.04781 0.00000 0.00000 0.00000 0.00000 2.04781 R32 2.58574 -0.00001 0.00000 -0.00002 -0.00002 2.58573 R33 2.78746 0.00004 0.00000 0.00010 0.00010 2.78756 R34 2.62053 -0.00000 0.00000 -0.00000 -0.00000 2.62053 R35 2.04592 0.00000 0.00000 0.00000 0.00000 2.04592 R36 2.61807 -0.00000 0.00000 -0.00000 -0.00000 2.61807 R37 2.04693 0.00000 0.00000 0.00000 0.00000 2.04693 R38 2.04313 -0.00000 0.00000 -0.00000 -0.00000 2.04313 R39 2.04065 -0.00000 0.00000 -0.00001 -0.00001 2.04065 R40 2.64793 -0.00007 0.00000 -0.00015 -0.00015 2.64778 R41 2.64704 -0.00007 0.00000 -0.00015 -0.00015 2.64689 R42 2.04175 0.00000 0.00000 0.00000 0.00000 2.04175 R43 2.61861 0.00009 0.00000 0.00019 0.00019 2.61880 R44 2.04952 0.00001 0.00000 0.00002 0.00002 2.04954 R45 2.62063 0.00009 0.00000 0.00019 0.00019 2.62082 R46 2.04767 0.00000 0.00000 0.00001 0.00001 2.04768 R47 2.64597 -0.00017 0.00000 -0.00037 -0.00037 2.64560 R48 2.04867 0.00001 0.00000 0.00001 0.00001 2.04868 R49 2.64399 -0.00018 0.00000 -0.00038 -0.00038 2.64361 R50 2.04885 0.00001 0.00000 0.00001 0.00001 2.04887 R51 2.71716 0.00050 0.00000 0.00107 0.00107 2.71824 A1 1.56070 -0.00000 0.00000 -0.00001 -0.00001 1.56069 A2 1.87644 -0.00000 0.00000 -0.00000 -0.00000 1.87644 A3 2.09762 0.00000 0.00000 0.00000 0.00000 2.09762 A4 1.91307 -0.00000 0.00000 -0.00000 -0.00000 1.91307 A5 2.26404 -0.00000 0.00000 -0.00000 -0.00000 2.26404 A6 1.95076 0.00001 0.00000 0.00003 0.00003 1.95078 A7 1.79293 0.00000 0.00000 0.00000 0.00000 1.79293 A8 1.79177 -0.00000 0.00000 -0.00000 -0.00000 1.79177 A9 1.87138 0.00000 0.00000 0.00000 0.00000 1.87138 A10 1.90146 0.00000 0.00000 0.00000 0.00000 1.90146 A11 1.92968 -0.00000 0.00000 -0.00000 -0.00000 1.92968 A12 1.92140 -0.00000 0.00000 -0.00000 -0.00000 1.92139 A13 1.91071 0.00000 0.00000 0.00000 0.00000 1.91071 A14 1.92840 0.00000 0.00000 0.00000 0.00000 1.92840 A15 1.94036 -0.00000 0.00000 -0.00000 -0.00000 1.94036 A16 1.94836 0.00000 0.00000 0.00000 0.00000 1.94836 A17 1.85794 -0.00000 0.00000 -0.00000 -0.00000 1.85794 A18 1.92054 0.00000 0.00000 0.00000 0.00000 1.92054 A19 1.91222 -0.00000 0.00000 -0.00000 -0.00000 1.91222 A20 1.88230 -0.00000 0.00000 -0.00000 -0.00000 1.88230 A21 1.92776 0.00000 0.00000 0.00000 0.00000 1.92776 A22 1.89945 0.00000 0.00000 0.00000 0.00000 1.89945 A23 1.87787 -0.00000 0.00000 -0.00000 -0.00000 1.87787 A24 1.89341 -0.00000 0.00000 -0.00000 -0.00000 1.89341 A25 1.95312 -0.00000 0.00000 -0.00000 -0.00000 1.95312 A26 1.91163 -0.00000 0.00000 -0.00000 -0.00000 1.91163 A27 2.13272 0.00000 0.00000 0.00000 0.00000 2.13272 A28 2.11511 -0.00000 0.00000 -0.00000 -0.00000 2.11511 A29 2.03535 -0.00000 0.00000 -0.00000 -0.00000 2.03535 A30 1.91672 -0.00000 0.00000 -0.00000 -0.00000 1.91672 A31 1.92916 0.00000 0.00000 0.00000 0.00000 1.92916 A32 1.91893 -0.00000 0.00000 -0.00000 -0.00000 1.91892 A33 1.90343 -0.00000 0.00000 -0.00000 -0.00000 1.90343 A34 1.89925 0.00000 0.00000 0.00000 0.00000 1.89925 A35 1.89592 -0.00000 0.00000 -0.00000 -0.00000 1.89592 A36 1.98865 -0.00000 0.00000 -0.00001 -0.00001 1.98864 A37 2.11413 0.00000 0.00000 0.00000 0.00000 2.11413 A38 2.18040 0.00000 0.00000 0.00001 0.00001 2.18041 A39 2.07461 0.00000 0.00000 0.00000 0.00000 2.07461 A40 2.04853 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2.10987 A59 2.25185 -0.00001 0.00000 -0.00002 -0.00002 2.25184 A60 2.06681 0.00000 0.00000 0.00000 0.00000 2.06681 A61 2.08225 0.00000 0.00000 0.00000 0.00000 2.08225 A62 2.13413 -0.00000 0.00000 -0.00000 -0.00000 2.13413 A63 2.11849 0.00002 0.00000 0.00004 0.00004 2.11853 A64 2.08474 0.00003 0.00000 0.00007 0.00007 2.08481 A65 2.07995 -0.00005 0.00000 -0.00011 -0.00011 2.07984 A66 2.00136 -0.00000 0.00000 -0.00000 -0.00000 2.00136 A67 2.12467 0.00000 0.00000 0.00000 0.00000 2.12467 A68 2.15715 -0.00000 0.00000 -0.00000 -0.00000 2.15715 A69 2.10632 -0.00001 0.00000 -0.00001 -0.00001 2.10630 A70 2.09971 -0.00001 0.00000 -0.00002 -0.00002 2.09969 A71 2.07709 0.00001 0.00000 0.00003 0.00003 2.07712 A72 2.10537 -0.00001 0.00000 -0.00001 -0.00001 2.10536 A73 2.07629 -0.00001 0.00000 -0.00001 -0.00001 2.07628 A74 2.10152 0.00001 0.00000 0.00003 0.00003 2.10155 A75 2.08704 0.00005 0.00000 0.00011 0.00011 2.08715 A76 2.10302 -0.00003 0.00000 -0.00005 -0.00005 2.10296 A77 2.09311 -0.00003 0.00000 -0.00006 -0.00006 2.09305 A78 2.08773 0.00005 0.00000 0.00011 0.00011 2.08784 A79 2.10331 -0.00003 0.00000 -0.00005 -0.00005 2.10325 A80 2.09215 -0.00003 0.00000 -0.00006 -0.00006 2.09209 A81 2.09994 -0.00004 0.00000 -0.00009 -0.00009 2.09985 A82 2.09099 0.00002 0.00000 0.00005 0.00005 2.09103 A83 2.09226 0.00002 0.00000 0.00004 0.00004 2.09230 A84 3.14138 0.00000 0.00000 0.00000 0.00000 3.14138 A85 3.14155 0.00000 0.00000 0.00000 0.00000 3.14156 D1 0.00636 0.00000 0.00000 0.00000 0.00000 0.00636 D2 -3.13712 0.00000 0.00000 0.00001 0.00001 -3.13711 D3 -0.00627 -0.00000 0.00000 -0.00000 -0.00000 -0.00627 D4 3.12705 -0.00000 0.00000 -0.00000 -0.00000 3.12705 D5 -2.89429 -0.00000 0.00000 -0.00001 -0.00001 -2.89430 D6 -0.81532 -0.00001 0.00000 -0.00001 -0.00001 -0.81533 D7 1.30705 -0.00000 0.00000 -0.00001 -0.00001 1.30704 D8 3.02959 -0.00001 0.00000 -0.00001 -0.00001 3.02958 D9 0.01422 0.00000 0.00000 0.00000 0.00000 0.01422 D10 -1.02143 0.00001 0.00000 0.00001 0.00001 -1.02142 D11 1.05538 0.00001 0.00000 0.00001 0.00001 1.05540 D12 3.12530 0.00001 0.00000 0.00001 0.00001 3.12531 D13 1.96538 -0.00000 0.00000 -0.00001 -0.00001 1.96537 D14 -2.24100 -0.00000 0.00000 -0.00001 -0.00001 -2.24100 D15 -0.17108 -0.00000 0.00000 -0.00001 -0.00001 -0.17109 D16 -0.02006 -0.00000 0.00000 -0.00000 -0.00000 -0.02007 D17 3.12798 0.00000 0.00000 0.00000 0.00000 3.12798 D18 -3.01971 0.00001 0.00000 0.00001 0.00001 -3.01969 D19 0.12834 0.00001 0.00000 0.00002 0.00002 0.12836 D20 -0.00449 0.00000 0.00000 0.00000 0.00000 -0.00449 D21 3.13907 -0.00000 0.00000 -0.00001 -0.00001 3.13907 D22 -0.00056 -0.00000 0.00000 -0.00000 -0.00000 -0.00056 D23 -3.13529 0.00000 0.00000 0.00001 0.00001 -3.13529 D24 -0.00419 -0.00000 0.00000 -0.00000 -0.00000 -0.00419 D25 3.13210 -0.00000 0.00000 -0.00000 -0.00000 3.13210 D26 0.01614 0.00000 0.00000 0.00000 0.00000 0.01614 D27 -3.13227 -0.00000 0.00000 -0.00000 -0.00000 -3.13227 D28 -0.00732 -0.00000 0.00000 -0.00000 -0.00000 -0.00732 D29 3.13969 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1.25932 D48 -3.04179 0.00001 0.00000 0.00001 0.00001 -3.04178 D49 0.10122 0.00001 0.00000 0.00002 0.00002 0.10124 D50 1.18349 0.00000 0.00000 0.00001 0.00001 1.18350 D51 -1.95669 0.00001 0.00000 0.00001 0.00001 -1.95668 D52 -0.93539 0.00001 0.00000 0.00001 0.00001 -0.93538 D53 2.20762 0.00001 0.00000 0.00002 0.00002 2.20763 D54 1.10749 -0.00000 0.00000 -0.00000 -0.00000 1.10748 D55 -0.99342 -0.00000 0.00000 -0.00000 -0.00000 -0.99342 D56 -3.08641 -0.00000 0.00000 -0.00000 -0.00000 -3.08641 D57 -1.06024 -0.00000 0.00000 -0.00001 -0.00001 -1.06025 D58 3.12204 -0.00000 0.00000 -0.00001 -0.00001 3.12203 D59 1.02905 -0.00000 0.00000 -0.00001 -0.00001 1.02904 D60 -3.12694 -0.00000 0.00000 -0.00001 -0.00001 -3.12694 D61 1.05534 -0.00000 0.00000 -0.00001 -0.00001 1.05534 D62 -1.03765 -0.00000 0.00000 -0.00001 -0.00001 -1.03765 D63 1.85890 0.00000 0.00000 0.00001 0.00001 1.85891 D64 -1.28480 0.00001 0.00000 0.00001 0.00001 -1.28478 D65 -2.26119 0.00000 0.00000 0.00001 0.00001 -2.26118 D66 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0.00000 0.00000 -0.00740 D85 0.00529 0.00000 0.00000 0.00000 0.00000 0.00529 D86 -3.12716 0.00000 0.00000 0.00000 0.00000 -3.12716 D87 3.13944 -0.00000 0.00000 -0.00001 -0.00001 3.13943 D88 0.00699 -0.00000 0.00000 -0.00001 -0.00001 0.00698 D89 -2.96488 0.00001 0.00000 0.00002 0.00002 -2.96485 D90 0.17674 0.00001 0.00000 0.00003 0.00003 0.17677 D91 0.18444 0.00001 0.00000 0.00003 0.00003 0.18447 D92 -2.95713 0.00002 0.00000 0.00003 0.00003 -2.95709 D93 3.14090 -0.00000 0.00000 -0.00000 -0.00000 3.14090 D94 -0.00131 0.00000 0.00000 0.00000 0.00000 -0.00131 D95 -0.00253 0.00000 0.00000 0.00000 0.00000 -0.00253 D96 3.13844 0.00000 0.00000 0.00000 0.00000 3.13844 D97 3.14017 -0.00000 0.00000 -0.00000 -0.00000 3.14017 D98 -0.00080 -0.00000 0.00000 -0.00000 -0.00000 -0.00080 D99 -0.00170 -0.00000 0.00000 -0.00000 -0.00000 -0.00170 D100 3.14052 -0.00000 0.00000 -0.00000 -0.00000 3.14051 D101 -3.13368 0.00000 0.00000 0.00000 0.00000 -3.13367 D102 0.02077 0.00000 0.00000 0.00000 0.00000 0.02078 D103 0.00789 0.00000 0.00000 0.00000 0.00000 0.00789 D104 -3.12084 0.00000 0.00000 0.00000 0.00000 -3.12084 D105 3.13529 -0.00000 0.00000 -0.00001 -0.00001 3.13528 D106 -0.00365 -0.00000 0.00000 -0.00000 -0.00000 -0.00365 D107 -0.00628 -0.00000 0.00000 -0.00000 -0.00000 -0.00628 D108 3.13796 0.00000 0.00000 0.00000 0.00000 3.13796 D109 -0.00424 0.00000 0.00000 0.00000 0.00000 -0.00424 D110 -3.13946 0.00000 0.00000 0.00000 0.00000 -3.13946 D111 3.12466 -0.00000 0.00000 -0.00000 -0.00000 3.12466 D112 -0.01056 0.00000 0.00000 0.00000 0.00000 -0.01056 D113 0.00106 0.00000 0.00000 0.00000 0.00000 0.00106 D114 -3.13897 0.00000 0.00000 0.00000 0.00000 -3.13897 D115 3.13996 -0.00000 0.00000 -0.00000 -0.00000 3.13996 D116 -0.00007 -0.00000 0.00000 -0.00000 -0.00000 -0.00007 D117 -0.00109 -0.00000 0.00000 -0.00000 -0.00000 -0.00109 D118 -3.13963 -0.00000 0.00000 -0.00000 -0.00000 -3.13963 D119 3.13416 -0.00000 0.00000 -0.00000 -0.00000 3.13416 D120 -0.00437 -0.00000 0.00000 -0.00000 -0.00000 -0.00437 D121 0.00268 -0.00000 0.00000 -0.00000 -0.00000 0.00268 D122 3.14121 -0.00000 0.00000 -0.00000 -0.00000 3.14121 D123 -3.14047 -0.00000 0.00000 -0.00000 -0.00000 -3.14047 D124 -0.00193 -0.00000 0.00000 -0.00000 -0.00000 -0.00193 Item Value Threshold Converged? Maximum Force 0.023293 0.000002 NO RMS Force 0.001445 0.000001 NO Maximum Displacement 0.044389 0.000006 NO RMS Displacement 0.003137 0.000004 NO Predicted change in Energy=-7.325524D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.754411 -1.550769 2.613378 2 9 0 -3.556163 -0.923732 1.740761 3 9 0 -6.939102 -0.986078 -1.491211 4 8 0 -0.784066 0.306977 -1.221860 5 7 0 -2.202789 2.003425 0.786761 6 7 0 1.568336 -1.038615 0.239474 7 7 0 -1.992628 2.743496 -0.321288 8 7 0 -3.827971 3.466189 0.769575 9 7 0 8.710052 0.782998 -1.739908 10 6 0 -1.506872 -0.179894 -0.117363 11 6 0 -0.867949 -1.539066 0.288359 12 6 0 -1.387240 0.832406 1.047234 13 6 0 -2.976691 -0.397461 -0.489822 14 6 0 -0.780839 -2.488471 -0.909229 15 6 0 0.497419 -1.351060 0.898839 16 6 0 -3.935166 -0.763856 0.453005 17 6 0 -3.420665 -0.237570 -1.803073 18 6 0 2.667350 -0.932849 1.068237 19 6 0 -5.270571 -0.967754 0.152805 20 6 0 -4.752389 -0.433165 -2.158029 21 6 0 -3.306034 2.437044 1.415358 22 6 0 2.413108 -1.172792 2.391133 23 6 0 -5.652581 -0.794971 -1.169018 24 6 0 3.972173 -0.574599 0.480828 25 6 0 -2.991024 3.609449 -0.286867 26 6 0 5.155330 -0.656157 1.226944 27 6 0 4.033039 -0.143463 -0.850455 28 6 0 6.372256 -0.307040 0.663318 29 6 0 5.245787 0.206570 -1.425041 30 6 0 6.418825 0.126600 -0.667006 31 6 0 7.679698 0.487847 -1.257579 32 1 0 -1.520806 -1.972634 1.053267 33 1 0 -0.342551 1.141775 1.131440 34 1 0 -1.717909 0.404497 1.993543 35 1 0 -0.119735 -2.067556 -1.667419 36 1 0 -1.769634 -2.646096 -1.345913 37 1 0 -0.382125 -3.454005 -0.590954 38 1 0 -1.022216 1.243563 -1.337927 39 1 0 -2.694662 0.038875 -2.558590 40 1 0 -5.981081 -1.247842 0.920182 41 1 0 -5.094292 -0.310045 -3.178444 42 1 0 -3.675442 1.981851 2.323811 43 1 0 3.091834 -1.141587 3.230457 44 1 0 -3.111755 4.368081 -1.046652 45 1 0 5.132069 -1.005973 2.253287 46 1 0 3.116463 -0.084878 -1.425442 47 1 0 7.286077 -0.373206 1.242855 48 1 0 5.290324 0.542357 -2.454984 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.442486 0.000000 3 F 8.738230 4.679081 0.000000 4 O 4.530694 4.239846 6.295157 0.000000 5 N 4.971303 3.363033 6.046399 2.987519 0.000000 6 N 2.561287 5.341119 8.681850 3.078947 4.875952 7 N 5.882108 4.488346 6.304446 2.865008 1.348942 8 N 7.040433 4.504274 5.883278 4.817861 2.186593 9 N 9.364282 12.864215 15.750793 9.520150 11.267812 10 C 3.801268 2.864527 5.660964 1.406914 2.463457 11 C 2.835118 3.116826 6.350714 2.386561 3.818304 12 C 3.566370 2.875628 6.369753 2.405968 1.450604 13 C 4.988095 2.363948 4.129158 2.416551 2.827162 14 C 3.955380 4.144065 6.365539 2.812877 5.007539 15 C 1.745157 4.162087 7.819679 2.981385 4.307697 16 C 5.222889 1.351857 3.585106 3.725760 3.281824 17 C 6.217780 3.612193 3.610667 2.754268 3.634904 18 C 2.535473 6.259752 9.941706 4.323654 5.693785 19 C 6.534120 2.337250 2.342460 4.862444 4.317533 20 C 7.371581 4.107576 2.352035 4.143888 4.594478 21 C 5.815937 3.385745 5.776251 4.225213 1.341756 22 C 1.715674 6.009760 10.127748 5.046322 5.828282 23 C 7.478455 3.588644 1.339950 4.991945 4.853572 24 C 3.981792 7.641019 11.095682 5.128171 6.698504 25 C 7.004824 4.998039 6.177105 4.080588 2.086458 26 C 4.700065 8.730734 12.400503 6.496206 7.836392 27 C 4.972730 8.057246 11.023086 4.852354 6.795230 28 C 6.075341 10.005733 13.501678 7.425891 8.881716 29 C 6.290431 9.422007 12.243296 6.034111 7.975089 30 C 6.757223 10.315083 13.429503 7.226482 8.942490 31 C 8.191450 11.714400 14.694772 8.465772 10.204893 32 H 2.790793 2.390716 6.066761 3.303879 4.042916 33 H 3.263320 3.868449 7.410839 2.535714 2.078877 34 H 3.212417 2.281945 6.429469 3.349685 2.061068 35 H 4.399593 4.973235 6.906837 2.505646 5.189894 36 H 4.821465 3.960528 5.431406 3.115666 5.133612 37 H 3.896378 4.681206 7.063644 3.834656 5.915780 38 H 5.155337 4.538323 6.324897 0.973334 2.546653 39 H 6.416566 4.489233 4.495008 2.347147 3.910597 40 H 6.951656 2.580431 2.607900 5.832218 4.986385 41 H 8.324177 5.190475 2.589806 4.773571 5.425476 42 H 5.673346 2.965904 5.832192 4.872067 2.128778 43 H 2.451890 6.816342 11.087741 6.078163 6.625389 44 H 7.960895 5.997538 6.596456 4.684165 3.127175 45 H 4.426100 8.703725 12.638624 6.985781 8.062711 46 H 4.903079 7.433200 10.096082 3.925446 6.127748 47 H 6.776994 10.867620 14.498498 8.465500 9.792597 48 H 7.116458 9.900204 12.362193 6.202759 8.293996 6 7 8 9 10 6 N 0.000000 7 N 5.224871 0.000000 8 N 7.049425 2.254052 0.000000 9 N 7.631536 10.972847 13.065184 0.000000 10 C 3.212731 2.970480 4.412264 10.389675 0.000000 11 C 2.487634 4.469553 5.834884 10.062005 1.555693 12 C 3.590073 2.427264 3.601538 10.475013 1.547692 13 C 4.647604 3.295815 4.151933 11.812543 1.531806 14 C 2.990020 5.402553 6.896474 10.073209 2.546311 15 C 1.295858 4.945142 6.475461 8.886199 2.534063 16 C 5.514492 4.083442 4.243228 12.926839 2.561824 17 C 5.450120 3.622393 4.527941 12.173736 2.550990 18 C 1.380531 6.096038 7.850473 6.880701 4.404170 19 C 6.839823 4.974238 4.703333 14.216374 3.854756 20 C 6.787206 4.591413 4.962900 13.523727 3.842115 21 C 6.101015 2.198838 1.322344 12.533072 3.526270 22 C 2.315444 6.488840 7.943593 7.780881 4.758639 23 C 7.361036 5.160877 5.024423 14.460329 4.321019 24 C 2.460080 6.872553 8.789402 5.405759 5.525718 25 C 6.532174 1.322065 1.355387 12.124988 4.073151 26 C 3.740040 8.065231 9.894575 4.848652 6.813143 27 C 2.839719 6.702478 8.800543 4.850145 5.588324 28 C 4.877755 8.958041 10.876266 3.525474 7.918730 29 C 4.224304 7.749123 9.888101 3.525981 6.888961 30 C 5.070175 8.815906 10.872600 2.613752 7.950642 31 C 6.474566 9.975894 12.058454 1.175323 9.281112 32 H 3.328280 4.934966 5.914751 10.957453 2.141140 33 H 3.033346 2.720051 4.204997 9.503840 2.159157 34 H 3.994838 3.302246 3.914641 11.082611 2.200448 35 H 2.746733 5.335355 7.093115 9.278795 2.808930 36 H 4.029825 5.490654 6.787641 11.033482 2.767766 37 H 3.213723 6.409013 7.849457 10.096533 3.494159 38 H 3.795720 2.055493 4.153780 9.751448 1.936723 39 H 5.211842 3.579573 4.909944 11.458248 2.723654 40 H 7.582930 5.777524 5.184655 15.067507 4.715460 41 H 7.523536 5.206513 5.608063 13.922070 4.717705 42 H 6.400381 3.226223 2.154570 13.090130 3.916014 43 H 3.358218 7.318504 8.670135 7.744219 5.768955 44 H 7.265655 2.101875 2.150595 12.372896 4.911549 45 H 4.093495 8.452707 10.123435 5.652254 7.097741 46 H 2.465412 5.943203 8.102675 5.669244 4.805760 47 H 5.843125 9.912352 11.768050 3.501626 8.899636 48 H 4.859298 7.901839 10.103954 3.501968 7.224126 11 12 13 14 15 11 C 0.000000 12 C 2.543508 0.000000 13 C 2.521036 2.530113 0.000000 14 C 1.530743 3.901755 3.061044 0.000000 15 C 1.507402 2.888163 3.860980 2.489328 0.000000 16 C 3.167946 3.064815 1.393500 3.844445 4.493482 17 C 3.547442 3.661136 1.395460 3.582484 4.887900 18 C 3.670701 4.422246 5.879574 4.268528 2.216348 19 C 4.441605 4.372738 2.449507 4.857796 5.828653 20 C 4.721940 4.816598 2.436657 4.642951 6.143896 21 C 4.798316 2.528270 3.431121 6.003416 5.392845 22 C 3.914224 4.502170 6.160437 4.777520 2.434869 23 C 5.056712 5.074768 2.789213 5.164233 6.512124 24 C 4.939030 5.569899 7.018565 5.309076 3.584905 25 C 5.598709 3.473315 4.012072 6.515894 6.179141 26 C 6.159574 6.712178 8.315286 6.569529 4.720877 27 C 5.221521 5.825201 7.023595 5.354992 4.125400 28 C 7.353845 7.852101 9.420229 7.641879 5.971529 29 C 6.584888 7.106396 8.297508 6.621898 5.511228 30 C 7.535531 8.023180 9.411788 7.663708 6.300667 31 C 8.919673 9.361636 10.720627 8.975550 7.721195 32 H 1.095119 2.808225 2.642327 2.159867 2.117412 33 H 2.858974 1.092782 3.454914 4.187494 2.640810 34 H 2.721676 1.089931 2.897373 4.203980 3.031177 35 H 2.159675 4.169615 3.512570 1.090450 2.734945 36 H 2.170115 4.239499 2.691884 1.092362 3.443190 37 H 2.162454 4.697577 4.010543 1.092029 2.723134 38 H 3.226705 2.447710 2.689278 3.764322 3.747596 39 H 3.732546 3.916760 2.133010 3.573595 4.906639 40 H 5.160246 5.044498 3.426020 5.650524 6.479357 41 H 5.602785 5.736182 3.423531 5.338610 6.998227 42 H 4.941856 2.861248 3.750454 6.230172 5.527351 43 H 4.949122 5.359591 7.156898 5.826550 3.494469 44 H 6.458430 4.456379 4.799865 7.243229 7.037020 45 H 6.336035 6.880086 8.581779 6.867444 4.840826 46 H 4.574638 5.219087 6.172489 4.607895 3.723559 47 H 8.292070 8.758892 10.408034 8.612836 6.867345 48 H 7.055677 7.545828 8.549191 6.959476 6.148585 16 17 18 19 20 16 C 0.000000 17 C 2.373095 0.000000 18 C 6.633271 6.766961 0.000000 19 C 1.383835 2.789404 7.990608 0.000000 20 C 2.755851 1.392027 8.106233 2.427808 0.000000 21 C 3.401130 4.186287 6.867167 4.128691 4.806156 22 C 6.650125 7.245614 1.368308 8.005690 8.519758 23 C 2.362508 2.386246 8.616587 1.386723 1.385421 24 C 7.909652 7.744924 1.475112 9.256915 9.116005 25 C 4.534822 4.157286 7.381462 5.132293 4.790238 26 C 9.124017 9.105158 2.508344 10.485717 10.472376 27 C 8.097913 7.514921 2.483870 9.393782 8.886925 28 C 10.319683 10.098971 3.779143 11.672728 11.477527 29 C 9.421183 8.686056 3.763382 10.698711 10.045400 30 C 10.452390 9.911550 4.266973 11.769098 11.284171 31 C 11.806690 11.137408 5.705386 13.107914 12.498634 32 H 2.765970 3.844293 4.315325 3.985141 4.808900 33 H 4.122934 4.470877 3.656168 5.449148 5.722562 34 H 2.941859 4.210217 4.677091 4.229988 5.210116 35 H 4.555584 3.776690 4.066843 5.572602 4.936944 36 H 3.386512 2.955655 5.333869 4.161676 3.801766 37 H 4.577210 4.587746 4.290506 5.534575 5.538990 38 H 3.965154 2.857039 4.913175 5.016046 4.171112 39 H 3.354539 1.083655 6.545937 3.873018 2.148840 40 H 2.153663 3.872015 8.655432 1.082655 3.413029 41 H 3.838873 2.167470 8.869344 3.400128 1.083191 42 H 3.332608 4.692751 7.092457 3.994730 5.203749 43 H 7.565424 8.280478 2.213358 8.912462 9.543033 44 H 5.409599 4.677566 8.122233 5.879653 5.194112 45 H 9.247399 9.497040 2.735787 10.612653 10.839296 46 H 7.329055 6.549807 2.671926 8.579782 7.910551 47 H 11.255788 11.132403 4.655785 12.617888 12.509767 48 H 9.760751 8.770097 4.633499 10.982418 10.094351 21 22 23 24 25 21 C 0.000000 22 C 6.833128 0.000000 23 C 4.757226 8.824555 0.000000 24 C 7.931938 2.537279 9.767622 0.000000 25 C 2.090774 7.697153 5.221206 8.159763 0.000000 26 C 9.010997 3.023578 11.071171 1.401143 9.319340 27 C 8.102772 3.767172 9.712733 1.400676 7.983699 28 C 10.087857 4.405646 12.173423 2.421836 10.193760 29 C 9.283131 4.948726 10.947286 2.421704 8.984436 30 C 10.210155 5.204459 12.116936 2.792007 10.040916 31 C 11.473023 6.618745 13.394145 4.230436 11.160241 32 H 4.771101 4.231467 4.837045 5.696929 5.925972 33 H 3.246623 3.812834 6.102418 4.688931 3.887856 34 H 2.643423 4.439732 5.188657 5.968581 4.134345 35 H 6.320398 4.867006 5.699145 4.856706 6.509885 36 H 5.985269 5.799265 4.305256 6.371533 6.461054 37 H 6.875971 4.680823 5.931469 5.329128 7.535994 38 H 3.771047 5.616593 5.062058 5.617606 3.252437 39 H 4.681586 7.215068 3.372758 7.352625 4.242352 40 H 4.580334 8.522426 2.162814 9.985667 5.830153 41 H 5.643348 9.387523 2.141175 9.780646 5.305411 42 H 1.081180 6.857605 4.880540 8.271519 3.151689 43 H 7.552079 1.079864 9.794913 2.942267 8.482044 44 H 3.134987 8.546565 5.755682 8.771848 1.080450 45 H 9.151944 2.727559 11.316597 2.161725 9.681898 46 H 7.461816 4.030448 8.801484 2.146143 7.228126 47 H 10.959931 5.069882 13.168291 3.406348 11.127462 48 H 9.615964 5.891091 11.099069 3.406479 9.093322 26 27 28 29 30 26 C 0.000000 27 C 2.416191 0.000000 28 C 1.385809 2.791093 0.000000 29 C 2.790252 1.386878 2.427750 0.000000 30 C 2.407525 2.408020 1.399991 1.398938 0.000000 31 C 3.722101 3.723228 2.455829 2.455826 1.438429 32 H 6.806913 6.149407 8.076304 7.528461 8.390700 33 H 5.785186 4.972477 6.885262 6.216086 7.069738 34 H 6.996718 6.439098 8.229614 7.760087 8.565172 35 H 6.180266 4.649203 7.118827 5.832600 6.969068 36 H 7.650789 6.338743 8.706237 7.573645 8.671771 37 H 6.464991 5.524554 7.556338 6.765272 7.686314 38 H 6.953386 5.264701 7.815854 6.353803 7.554259 39 H 8.742751 6.943553 9.628569 8.022704 9.308137 40 H 11.156336 10.229243 12.391772 11.561054 12.576403 41 H 11.161630 9.421011 12.093009 10.500407 11.791939 42 H 9.281418 8.603116 10.438031 9.838386 10.690237 43 H 2.916800 4.305341 4.248275 5.303839 5.278957 44 H 9.937651 8.452255 10.711080 9.343975 10.438690 45 H 1.084570 3.403675 2.134144 3.874698 3.386232 46 H 3.393890 1.083584 3.874592 2.149177 3.394929 47 H 2.149511 3.875175 1.084117 3.408312 2.156271 48 H 3.874436 2.150728 3.408205 1.084214 2.154816 31 32 33 34 35 31 C 0.000000 32 H 9.800165 0.000000 33 H 8.395922 3.330756 0.000000 34 H 9.944433 2.563927 1.782809 0.000000 35 H 8.217615 3.061722 4.264160 4.697643 0.000000 36 H 9.955866 2.504302 4.745714 4.523357 1.777707 37 H 8.998643 2.488878 4.908095 4.832389 1.774787 38 H 8.735037 4.038603 2.563216 3.505240 3.447686 39 H 10.465254 4.297629 4.512774 4.670079 3.444050 40 H 13.941741 4.520740 6.127635 4.696485 6.459334 41 H 12.942224 5.782852 6.577380 6.217716 5.488010 42 H 11.999900 4.679176 3.638081 2.535559 6.706017 43 H 6.621633 5.167905 4.627593 5.201341 5.929653 44 H 11.469794 6.866254 4.777199 5.186096 7.124252 45 H 4.587820 6.828999 5.986888 6.998506 6.639303 46 H 4.602098 5.586759 4.472930 5.941388 3.802965 47 H 2.673672 8.952949 7.778403 9.068633 8.135513 48 H 2.673173 8.063777 6.704552 8.302031 6.058106 36 37 38 39 40 36 H 0.000000 37 H 1.774221 0.000000 38 H 3.960826 4.799461 0.000000 39 H 3.087933 4.628134 2.395488 0.000000 40 H 4.982629 6.204756 5.991368 4.955608 0.000000 41 H 4.457427 6.227688 4.731068 2.502836 4.297045 42 H 6.206196 6.992161 4.581812 5.345551 4.209164 43 H 6.844018 5.658520 6.594276 8.269830 9.363036 44 H 7.147694 8.297203 3.770097 4.604558 6.606063 45 H 7.954731 6.670000 7.472112 9.246814 11.195435 46 H 5.517255 4.928235 4.347537 5.921867 9.466771 47 H 9.688841 8.464957 8.848848 10.688121 13.299872 48 H 7.825553 7.184859 6.448850 8.001514 11.901308 41 42 43 44 45 41 H 0.000000 42 H 6.127049 0.000000 43 H 10.429676 7.508255 0.000000 44 H 5.509978 4.167956 9.334593 0.000000 45 H 11.600279 9.300769 2.266233 10.379340 0.000000 46 H 8.398822 8.028589 4.774373 7.665705 4.294663 47 H 13.146308 11.263643 4.704535 11.654895 2.461933 48 H 10.444627 10.261286 6.324023 9.338871 4.958849 46 47 48 46 H 0.000000 47 H 4.958692 0.000000 48 H 2.485770 4.300616 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2892451 0.0617220 0.0598273 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3107.3393609806 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : TetraHydroFuran, Eps= 7.425700 Eps(inf)= 1.974025 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-44069.chk" B after Tr= 0.000427 0.000146 -0.000219 Rot= 1.000000 -0.000006 -0.000012 -0.000010 Ang= -0.00 deg. ExpMin= 1.17D-01 ExpMax= 2.19D+04 ExpMxC= 3.30D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 1009 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 1009 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= 41425968. Iteration 1 A*A^-1 deviation from unit magnitude is 3.44D-15 for 1656. Iteration 1 A*A^-1 deviation from orthogonality is 2.24D-15 for 2308 2046. Iteration 1 A^-1*A deviation from unit magnitude is 3.22D-15 for 1656. Iteration 1 A^-1*A deviation from orthogonality is 2.41D-15 for 1447 731. Error on total polarization charges = 0.00946 SCF Done: E(RM062X) = -1794.87932449 A.U. after 10 cycles NFock= 10 Conv=0.84D-08 -V/T= 2.0070 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000038499 0.000001939 0.000002703 2 9 0.000002332 -0.000004223 -0.000000358 3 9 0.000002722 0.000001867 0.000001166 4 8 0.000005283 -0.000001902 0.000005601 5 7 0.000023104 0.000017893 0.000028147 6 7 0.000002903 0.000008328 -0.000011850 7 7 -0.000003749 -0.000003862 -0.000001799 8 7 -0.000000127 -0.000005209 0.000005056 9 7 -0.035992851 -0.010306992 0.016850075 10 6 0.000003229 0.000003209 -0.000006248 11 6 0.000000005 -0.000000244 -0.000003993 12 6 -0.000004377 -0.000009516 -0.000009275 13 6 -0.000005165 0.000013598 0.000010516 14 6 0.000011294 -0.000001205 -0.000002607 15 6 0.000018012 -0.000005979 -0.000013262 16 6 -0.000002586 0.000005564 0.000000692 17 6 0.000002098 -0.000010270 -0.000002890 18 6 0.000015206 -0.000004894 -0.000044184 19 6 0.000000998 -0.000001221 0.000000264 20 6 0.000000419 0.000003367 0.000000472 21 6 -0.000013699 -0.000011864 -0.000007043 22 6 -0.000013517 0.000004766 0.000028475 23 6 -0.000002506 -0.000000492 -0.000000281 24 6 -0.000100603 -0.000023378 0.000046029 25 6 -0.000000271 -0.000001447 0.000003398 26 6 0.000168636 0.000017623 -0.000007802 27 6 0.000101755 0.000057910 -0.000114547 28 6 -0.000012632 -0.000135345 0.000418905 29 6 -0.000373834 0.000029310 -0.000246116 30 6 0.000900001 0.000256634 -0.000415453 31 6 0.035219227 0.010091295 -0.016489638 32 1 -0.000011674 0.000000111 -0.000011670 33 1 -0.000000219 0.000003159 -0.000000553 34 1 0.000003899 -0.000004224 0.000002094 35 1 -0.000004011 0.000004194 -0.000004503 36 1 0.000000154 -0.000000838 0.000001849 37 1 0.000003540 0.000001830 -0.000004944 38 1 -0.000007520 0.000001066 -0.000003329 39 1 -0.000000920 0.000003192 0.000000507 40 1 0.000000184 -0.000000497 0.000000045 41 1 -0.000000187 0.000002349 0.000000666 42 1 0.000004337 0.000002005 0.000007383 43 1 0.000002254 -0.000005916 0.000002987 44 1 -0.000000296 0.000001022 0.000005831 45 1 0.000019585 0.000002657 -0.000012997 46 1 0.000013126 0.000005786 -0.000010965 47 1 -0.000009373 -0.000001996 -0.000007206 48 1 -0.000002685 0.000000839 0.000010650 ------------------------------------------------------------------- Cartesian Forces: Max 0.035992851 RMS 0.004788081 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.041057191 RMS 0.002547094 Search for a local minimum. Step number 155 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 63 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 -1 0 0 0 -1 0 0 -1 0 -1 -1 0 0 Use linear search instead of GDIIS. Skip linear search -- no minimum in search direction. Steepest descent instead of Quadratic search. Steepest descent step scaled to max of 0.05000. Iteration 1 RMS(Cart)= 0.00313907 RMS(Int)= 0.00000014 Iteration 2 RMS(Cart)= 0.00000029 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29787 0.00002 0.00000 0.00002 0.00002 3.29789 R2 3.24215 -0.00004 0.00000 -0.00005 -0.00005 3.24211 R3 2.55464 0.00000 0.00000 0.00000 0.00000 2.55464 R4 2.53214 -0.00000 0.00000 -0.00000 -0.00000 2.53213 R5 2.65868 -0.00000 0.00000 -0.00000 -0.00000 2.65868 R6 1.83933 0.00000 0.00000 0.00000 0.00000 1.83934 R7 2.54913 0.00000 0.00000 0.00000 0.00000 2.54913 R8 2.74124 -0.00000 0.00000 -0.00001 -0.00001 2.74124 R9 2.53555 0.00000 0.00000 0.00000 0.00000 2.53555 R10 2.44882 -0.00002 0.00000 -0.00003 -0.00003 2.44879 R11 2.60883 -0.00002 0.00000 -0.00002 -0.00002 2.60880 R12 2.49834 -0.00000 0.00000 -0.00000 -0.00000 2.49834 R13 2.49887 -0.00000 0.00000 -0.00000 -0.00000 2.49886 R14 2.56131 0.00000 0.00000 0.00000 0.00000 2.56131 R15 2.22104 -0.04106 0.00000 -0.05000 -0.05000 2.17104 R16 2.93983 -0.00000 0.00000 -0.00000 -0.00000 2.93983 R17 2.92471 0.00000 0.00000 0.00000 0.00000 2.92471 R18 2.89469 -0.00000 0.00000 -0.00000 -0.00000 2.89469 R19 2.89268 0.00000 0.00000 0.00000 0.00000 2.89269 R20 2.84858 -0.00000 0.00000 -0.00001 -0.00001 2.84857 R21 2.06948 -0.00000 0.00000 -0.00000 -0.00000 2.06948 R22 2.06506 0.00000 0.00000 0.00000 0.00000 2.06506 R23 2.05967 0.00000 0.00000 0.00000 0.00000 2.05967 R24 2.63333 -0.00000 0.00000 -0.00000 -0.00000 2.63333 R25 2.63704 0.00000 0.00000 0.00000 0.00000 2.63704 R26 2.06065 0.00000 0.00000 0.00000 0.00000 2.06065 R27 2.06426 -0.00000 0.00000 -0.00000 -0.00000 2.06426 R28 2.06364 -0.00000 0.00000 -0.00000 -0.00000 2.06364 R29 2.61507 -0.00000 0.00000 -0.00000 -0.00000 2.61507 R30 2.63055 -0.00000 0.00000 -0.00000 -0.00000 2.63055 R31 2.04781 -0.00000 0.00000 -0.00000 -0.00000 2.04781 R32 2.58573 0.00001 0.00000 0.00002 0.00002 2.58574 R33 2.78756 -0.00008 0.00000 -0.00010 -0.00010 2.78746 R34 2.62053 0.00000 0.00000 0.00000 0.00000 2.62053 R35 2.04592 -0.00000 0.00000 -0.00000 -0.00000 2.04592 R36 2.61807 0.00000 0.00000 0.00000 0.00000 2.61807 R37 2.04693 -0.00000 0.00000 -0.00000 -0.00000 2.04693 R38 2.04313 0.00000 0.00000 0.00000 0.00000 2.04313 R39 2.04065 0.00000 0.00000 0.00001 0.00001 2.04065 R40 2.64778 0.00013 0.00000 0.00015 0.00015 2.64793 R41 2.64689 0.00012 0.00000 0.00015 0.00015 2.64704 R42 2.04175 -0.00000 0.00000 -0.00000 -0.00000 2.04175 R43 2.61880 -0.00016 0.00000 -0.00019 -0.00019 2.61861 R44 2.04954 -0.00001 0.00000 -0.00002 -0.00002 2.04952 R45 2.62082 -0.00015 0.00000 -0.00019 -0.00019 2.62063 R46 2.04768 -0.00001 0.00000 -0.00001 -0.00001 2.04767 R47 2.64560 0.00030 0.00000 0.00037 0.00037 2.64597 R48 2.04868 -0.00001 0.00000 -0.00001 -0.00001 2.04867 R49 2.64361 0.00031 0.00000 0.00038 0.00038 2.64399 R50 2.04887 -0.00001 0.00000 -0.00001 -0.00001 2.04885 R51 2.71824 -0.00088 0.00000 -0.00107 -0.00107 2.71716 A1 1.56069 0.00000 0.00000 0.00001 0.00001 1.56070 A2 1.87644 -0.00000 0.00000 -0.00000 -0.00000 1.87643 A3 2.09762 -0.00000 0.00000 -0.00000 -0.00000 2.09762 A4 1.91307 0.00000 0.00000 0.00000 0.00000 1.91307 A5 2.26404 0.00000 0.00000 0.00000 0.00000 2.26404 A6 1.95078 -0.00002 0.00000 -0.00003 -0.00003 1.95076 A7 1.79293 -0.00000 0.00000 -0.00000 -0.00000 1.79293 A8 1.79177 0.00000 0.00000 0.00000 0.00000 1.79177 A9 1.87138 -0.00000 0.00000 -0.00000 -0.00000 1.87138 A10 1.90146 -0.00000 0.00000 -0.00000 -0.00000 1.90146 A11 1.92968 0.00000 0.00000 0.00000 0.00000 1.92968 A12 1.92139 0.00000 0.00000 0.00000 0.00000 1.92140 A13 1.91071 -0.00000 0.00000 -0.00000 -0.00000 1.91070 A14 1.92840 -0.00000 0.00000 -0.00000 -0.00000 1.92840 A15 1.94036 0.00000 0.00000 0.00000 0.00000 1.94036 A16 1.94836 -0.00000 0.00000 -0.00000 -0.00000 1.94836 A17 1.85794 0.00000 0.00000 0.00000 0.00000 1.85794 A18 1.92054 -0.00000 0.00000 -0.00000 -0.00000 1.92054 A19 1.91222 -0.00000 0.00000 -0.00000 -0.00000 1.91222 A20 1.88230 0.00000 0.00000 0.00000 0.00000 1.88230 A21 1.92776 -0.00000 0.00000 -0.00000 -0.00000 1.92776 A22 1.89945 -0.00000 0.00000 -0.00000 -0.00000 1.89945 A23 1.87787 0.00000 0.00000 0.00000 0.00000 1.87787 A24 1.89341 0.00000 0.00000 0.00000 0.00000 1.89341 A25 1.95312 0.00000 0.00000 0.00000 0.00000 1.95312 A26 1.91163 -0.00000 0.00000 -0.00000 -0.00000 1.91163 A27 2.13272 -0.00000 0.00000 -0.00000 -0.00000 2.13272 A28 2.11511 0.00000 0.00000 0.00000 0.00000 2.11511 A29 2.03535 0.00000 0.00000 0.00000 0.00000 2.03535 A30 1.91672 0.00000 0.00000 0.00000 0.00000 1.91672 A31 1.92916 -0.00000 0.00000 -0.00000 -0.00000 1.92916 A32 1.91892 0.00000 0.00000 0.00000 0.00000 1.91893 A33 1.90343 0.00000 0.00000 0.00000 0.00000 1.90343 A34 1.89925 0.00000 0.00000 0.00000 0.00000 1.89925 A35 1.89592 0.00000 0.00000 0.00000 0.00000 1.89592 A36 1.98864 0.00001 0.00000 0.00001 0.00001 1.98865 A37 2.11413 0.00000 0.00000 0.00000 0.00000 2.11413 A38 2.18041 -0.00001 0.00000 -0.00001 -0.00001 2.18040 A39 2.07461 -0.00000 0.00000 -0.00000 -0.00000 2.07461 A40 2.04853 0.00000 0.00000 0.00000 0.00000 2.04853 A41 2.16002 -0.00000 0.00000 -0.00000 -0.00000 2.16002 A42 2.12733 -0.00000 0.00000 -0.00000 -0.00000 2.12733 A43 2.06258 0.00000 0.00000 0.00000 0.00000 2.06258 A44 2.09324 0.00000 0.00000 0.00000 0.00000 2.09324 A45 2.00319 0.00003 0.00000 0.00004 0.00004 2.00323 A46 2.07571 -0.00002 0.00000 -0.00003 -0.00003 2.07568 A47 2.20426 -0.00001 0.00000 -0.00001 -0.00001 2.20425 A48 2.04234 -0.00000 0.00000 -0.00000 -0.00000 2.04234 A49 2.11491 0.00000 0.00000 0.00000 0.00000 2.11491 A50 2.12594 0.00000 0.00000 0.00000 0.00000 2.12594 A51 2.06721 -0.00000 0.00000 -0.00000 -0.00000 2.06721 A52 2.12494 -0.00000 0.00000 -0.00000 -0.00000 2.12494 A53 2.09104 0.00000 0.00000 0.00000 0.00000 2.09104 A54 1.92545 -0.00000 0.00000 -0.00000 -0.00000 1.92545 A55 2.13947 0.00000 0.00000 0.00000 0.00000 2.13948 A56 2.21824 0.00000 0.00000 0.00000 0.00000 2.21824 A57 1.92145 -0.00002 0.00000 -0.00002 -0.00002 1.92142 A58 2.10987 0.00001 0.00000 0.00001 0.00001 2.10988 A59 2.25184 0.00001 0.00000 0.00002 0.00002 2.25185 A60 2.06681 -0.00000 0.00000 -0.00000 -0.00000 2.06681 A61 2.08225 -0.00000 0.00000 -0.00000 -0.00000 2.08225 A62 2.13413 0.00000 0.00000 0.00000 0.00000 2.13413 A63 2.11853 -0.00004 0.00000 -0.00004 -0.00004 2.11849 A64 2.08481 -0.00006 0.00000 -0.00007 -0.00007 2.08474 A65 2.07984 0.00009 0.00000 0.00011 0.00011 2.07995 A66 2.00136 0.00000 0.00000 0.00000 0.00000 2.00136 A67 2.12467 -0.00000 0.00000 -0.00000 -0.00000 2.12467 A68 2.15715 0.00000 0.00000 0.00000 0.00000 2.15715 A69 2.10630 0.00001 0.00000 0.00001 0.00001 2.10632 A70 2.09969 0.00001 0.00000 0.00002 0.00002 2.09971 A71 2.07712 -0.00002 0.00000 -0.00003 -0.00003 2.07709 A72 2.10536 0.00001 0.00000 0.00001 0.00001 2.10537 A73 2.07628 0.00001 0.00000 0.00001 0.00001 2.07629 A74 2.10155 -0.00002 0.00000 -0.00003 -0.00003 2.10152 A75 2.08715 -0.00009 0.00000 -0.00011 -0.00011 2.08704 A76 2.10296 0.00004 0.00000 0.00005 0.00005 2.10302 A77 2.09305 0.00005 0.00000 0.00006 0.00006 2.09311 A78 2.08784 -0.00009 0.00000 -0.00011 -0.00011 2.08773 A79 2.10325 0.00005 0.00000 0.00005 0.00005 2.10331 A80 2.09209 0.00005 0.00000 0.00006 0.00006 2.09215 A81 2.09985 0.00007 0.00000 0.00009 0.00009 2.09994 A82 2.09103 -0.00004 0.00000 -0.00005 -0.00005 2.09099 A83 2.09230 -0.00003 0.00000 -0.00004 -0.00004 2.09226 A84 3.14138 -0.00000 0.00000 -0.00000 -0.00000 3.14138 A85 3.14156 -0.00000 0.00000 -0.00000 -0.00000 3.14155 D1 0.00636 -0.00000 0.00000 -0.00000 -0.00000 0.00636 D2 -3.13711 0.00000 0.00000 0.00000 0.00000 -3.13711 D3 -0.00627 0.00000 0.00000 0.00000 0.00000 -0.00627 D4 3.12705 -0.00000 0.00000 -0.00000 -0.00000 3.12705 D5 -2.89430 -0.00001 0.00000 -0.00001 -0.00001 -2.89431 D6 -0.81533 -0.00000 0.00000 -0.00001 -0.00001 -0.81534 D7 1.30704 -0.00000 0.00000 -0.00000 -0.00000 1.30704 D8 3.02958 -0.00001 0.00000 -0.00001 -0.00001 3.02957 D9 0.01422 0.00000 0.00000 0.00000 0.00000 0.01422 D10 -1.02142 0.00001 0.00000 0.00001 0.00001 -1.02141 D11 1.05540 0.00001 0.00000 0.00001 0.00001 1.05540 D12 3.12531 0.00001 0.00000 0.00001 0.00001 3.12531 D13 1.96537 -0.00000 0.00000 -0.00000 -0.00000 1.96537 D14 -2.24100 -0.00000 0.00000 -0.00000 -0.00000 -2.24101 D15 -0.17109 -0.00000 0.00000 -0.00000 -0.00000 -0.17110 D16 -0.02007 -0.00000 0.00000 -0.00000 -0.00000 -0.02007 D17 3.12798 0.00000 0.00000 0.00000 0.00000 3.12799 D18 -3.01969 0.00001 0.00000 0.00001 0.00001 -3.01968 D19 0.12836 0.00001 0.00000 0.00001 0.00001 0.12837 D20 -0.00449 0.00000 0.00000 0.00000 0.00000 -0.00449 D21 3.13907 -0.00000 0.00000 -0.00000 -0.00000 3.13906 D22 -0.00056 -0.00000 0.00000 -0.00000 -0.00000 -0.00056 D23 -3.13529 0.00000 0.00000 0.00000 0.00000 -3.13528 D24 -0.00419 -0.00000 0.00000 -0.00000 -0.00000 -0.00419 D25 3.13210 -0.00000 0.00000 -0.00000 -0.00000 3.13209 D26 0.01614 0.00000 0.00000 0.00000 0.00000 0.01615 D27 -3.13227 -0.00000 0.00000 -0.00000 -0.00000 -3.13227 D28 -0.00732 -0.00000 0.00000 -0.00000 -0.00000 -0.00732 D29 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0.00000 0.00000 -0.00740 D85 0.00529 -0.00000 0.00000 -0.00000 -0.00000 0.00529 D86 -3.12716 0.00000 0.00000 0.00000 0.00000 -3.12716 D87 3.13943 -0.00001 0.00000 -0.00001 -0.00001 3.13943 D88 0.00698 -0.00000 0.00000 -0.00000 -0.00000 0.00698 D89 -2.96485 0.00001 0.00000 0.00001 0.00001 -2.96484 D90 0.17677 0.00001 0.00000 0.00001 0.00001 0.17678 D91 0.18447 0.00001 0.00000 0.00001 0.00001 0.18448 D92 -2.95709 0.00001 0.00000 0.00001 0.00001 -2.95708 D93 3.14090 -0.00000 0.00000 -0.00000 -0.00000 3.14090 D94 -0.00131 0.00000 0.00000 0.00000 0.00000 -0.00131 D95 -0.00253 0.00000 0.00000 0.00000 0.00000 -0.00253 D96 3.13844 0.00000 0.00000 0.00000 0.00000 3.13844 D97 3.14017 -0.00000 0.00000 -0.00000 -0.00000 3.14017 D98 -0.00080 -0.00000 0.00000 -0.00000 -0.00000 -0.00080 D99 -0.00170 -0.00000 0.00000 -0.00000 -0.00000 -0.00170 D100 3.14051 -0.00000 0.00000 -0.00000 -0.00000 3.14051 D101 -3.13367 0.00000 0.00000 0.00000 0.00000 -3.13367 D102 0.02078 0.00000 0.00000 0.00000 0.00000 0.02078 D103 0.00789 0.00000 0.00000 0.00000 0.00000 0.00790 D104 -3.12084 0.00000 0.00000 0.00000 0.00000 -3.12084 D105 3.13528 -0.00000 0.00000 -0.00000 -0.00000 3.13528 D106 -0.00365 -0.00000 0.00000 -0.00000 -0.00000 -0.00366 D107 -0.00628 -0.00000 0.00000 -0.00000 -0.00000 -0.00629 D108 3.13796 -0.00000 0.00000 -0.00000 -0.00000 3.13796 D109 -0.00424 0.00000 0.00000 0.00000 0.00000 -0.00424 D110 -3.13946 0.00000 0.00000 0.00000 0.00000 -3.13946 D111 3.12466 0.00000 0.00000 0.00000 0.00000 3.12466 D112 -0.01056 0.00000 0.00000 0.00000 0.00000 -0.01056 D113 0.00106 0.00000 0.00000 0.00000 0.00000 0.00106 D114 -3.13897 0.00000 0.00000 0.00000 0.00000 -3.13897 D115 3.13996 -0.00000 0.00000 -0.00000 -0.00000 3.13996 D116 -0.00007 0.00000 0.00000 0.00000 0.00000 -0.00007 D117 -0.00109 -0.00000 0.00000 -0.00000 -0.00000 -0.00110 D118 -3.13963 -0.00000 0.00000 -0.00000 -0.00000 -3.13963 D119 3.13416 -0.00000 0.00000 -0.00000 -0.00000 3.13416 D120 -0.00437 -0.00000 0.00000 -0.00000 -0.00000 -0.00437 D121 0.00268 0.00000 0.00000 0.00000 0.00000 0.00268 D122 3.14121 0.00000 0.00000 0.00000 0.00000 3.14121 D123 -3.14047 -0.00000 0.00000 -0.00000 -0.00000 -3.14047 D124 -0.00193 0.00000 0.00000 0.00000 0.00000 -0.00193 Item Value Threshold Converged? Maximum Force 0.041057 0.000002 NO RMS Force 0.002547 0.000001 NO Maximum Displacement 0.044429 0.000006 NO RMS Displacement 0.003139 0.000004 NO Predicted change in Energy=-1.967434D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.755195 -1.550621 2.613072 2 9 0 -3.555437 -0.923720 1.740754 3 9 0 -6.938613 -0.986222 -1.490965 4 8 0 -0.783613 0.307092 -1.222068 5 7 0 -2.202262 2.003476 0.786653 6 7 0 1.568922 -1.038399 0.239109 7 7 0 -1.992215 2.743547 -0.321418 8 7 0 -3.827513 3.466162 0.769573 9 7 0 8.686541 0.776809 -1.729622 10 6 0 -1.506321 -0.179810 -0.117522 11 6 0 -0.867316 -1.538959 0.288148 12 6 0 -1.386645 0.832495 1.047067 13 6 0 -2.976157 -0.397437 -0.489874 14 6 0 -0.780241 -2.488351 -0.909452 15 6 0 0.498080 -1.350900 0.898540 16 6 0 -3.934546 -0.763866 0.453026 17 6 0 -3.420233 -0.237572 -1.803095 18 6 0 2.667960 -0.932601 1.067815 19 6 0 -5.269964 -0.967820 0.152927 20 6 0 -4.751975 -0.433224 -2.157950 21 6 0 -3.305484 2.437047 1.415326 22 6 0 2.413839 -1.172571 2.390738 23 6 0 -5.652079 -0.795061 -1.168869 24 6 0 3.972679 -0.574287 0.480339 25 6 0 -2.990649 3.609453 -0.286932 26 6 0 5.155931 -0.655830 1.226458 27 6 0 4.033337 -0.143101 -0.851018 28 6 0 6.372747 -0.306681 0.662860 29 6 0 5.245887 0.207006 -1.425739 30 6 0 6.419127 0.127048 -0.667647 31 6 0 7.679435 0.488235 -1.258081 32 1 0 -1.520107 -1.972560 1.053093 33 1 0 -0.341964 1.141909 1.131196 34 1 0 -1.717226 0.404572 1.993402 35 1 0 -0.119205 -2.067402 -1.667683 36 1 0 -1.769057 -2.646016 -1.346070 37 1 0 -0.381463 -3.453870 -0.591211 38 1 0 -1.021812 1.243668 -1.338119 39 1 0 -2.694297 0.038898 -2.558667 40 1 0 -5.980405 -1.247932 0.920359 41 1 0 -5.093959 -0.310125 -3.178341 42 1 0 -3.674804 1.981846 2.323811 43 1 0 3.092622 -1.141345 3.230018 44 1 0 -3.111471 4.368074 -1.046713 45 1 0 5.132734 -1.005674 2.252784 46 1 0 3.116689 -0.084566 -1.425889 47 1 0 7.286607 -0.372817 1.242327 48 1 0 5.290304 0.542818 -2.455672 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.442465 0.000000 3 F 8.738212 4.679081 0.000000 4 O 4.530709 4.239838 6.295157 0.000000 5 N 4.971315 3.363015 6.046392 2.987516 0.000000 6 N 2.561293 5.341080 8.681822 3.078929 4.875924 7 N 5.882123 4.488325 6.304432 2.864996 1.348942 8 N 7.040441 4.504251 5.883255 4.817851 2.186591 9 N 9.337139 12.837497 15.726115 9.495370 11.242882 10 C 3.801279 2.864519 5.660958 1.406913 2.463454 11 C 2.835128 3.116822 6.350702 2.386559 3.818302 12 C 3.566384 2.875613 6.369748 2.405966 1.450601 13 C 4.988096 2.363946 4.129153 2.416552 2.827157 14 C 3.955386 4.144078 6.365541 2.812871 5.007538 15 C 1.745169 4.162068 7.819663 2.981385 4.307692 16 C 5.222878 1.351858 3.585103 3.725758 3.281813 17 C 6.217783 3.612193 3.610664 2.754273 3.634906 18 C 2.535437 6.259681 9.941654 4.323628 5.693739 19 C 6.534104 2.337251 2.342458 4.862443 4.317522 20 C 7.371578 4.107577 2.352034 4.143892 4.594478 21 C 5.815944 3.385725 5.776238 4.225210 1.341757 22 C 1.715650 6.009714 10.127720 5.046332 5.828272 23 C 7.478443 3.588644 1.339948 4.991947 4.853567 24 C 3.981706 7.640895 11.095586 5.128092 6.698402 25 C 7.004837 4.998015 6.177082 4.080574 2.086456 26 C 4.699982 8.730647 12.400465 6.496205 7.836348 27 C 4.972650 8.057055 11.022889 4.852149 6.795032 28 C 6.075163 10.005570 13.501595 7.425844 8.881607 29 C 6.290275 9.421705 12.242961 6.033769 7.974767 30 C 6.757057 10.314865 13.429313 7.226289 8.942277 31 C 8.190718 11.713623 14.694066 8.465062 10.204157 32 H 2.790800 2.390714 6.066738 3.303875 4.042918 33 H 3.263347 3.868435 7.410834 2.535711 2.078874 34 H 3.212420 2.281931 6.429463 3.349684 2.061067 35 H 4.399602 4.973243 6.906845 2.505639 5.189888 36 H 4.821467 3.960549 5.431411 3.115658 5.133611 37 H 3.896380 4.681221 7.063644 3.834650 5.915780 38 H 5.155358 4.538313 6.324895 0.973335 2.546650 39 H 6.416576 4.489233 4.495005 2.347156 3.910605 40 H 6.951634 2.580433 2.607899 5.832216 4.986371 41 H 8.324175 5.190476 2.589806 4.773577 5.425480 42 H 5.673349 2.965892 5.832185 4.872068 2.128779 43 H 2.451876 6.816301 11.087715 6.078177 6.625385 44 H 7.960910 5.997513 6.596428 4.684149 3.127174 45 H 4.426016 8.703632 12.638570 6.985779 8.062673 46 H 4.902977 7.432972 10.095857 3.925212 6.127520 47 H 6.776836 10.867467 14.498415 8.465457 9.792499 48 H 7.116309 9.899891 12.361838 6.202403 8.293656 6 7 8 9 10 6 N 0.000000 7 N 5.224844 0.000000 8 N 7.049395 2.254053 0.000000 9 N 7.604695 10.949289 13.041478 0.000000 10 C 3.212706 2.970468 4.412253 10.363803 0.000000 11 C 2.487613 4.469544 5.834875 10.035455 1.555693 12 C 3.590044 2.427259 3.601533 10.449028 1.547692 13 C 4.647579 3.295800 4.151916 11.787042 1.531805 14 C 2.990003 5.402539 6.896464 10.047582 2.546313 15 C 1.295843 4.945135 6.475452 8.859192 2.534060 16 C 5.514461 4.083424 4.243205 12.900754 2.561820 17 C 5.450100 3.622385 4.527929 12.149418 2.550991 18 C 1.380519 6.096004 7.850429 6.853542 4.404128 19 C 6.839792 4.974221 4.703308 14.190551 3.854751 20 C 6.787184 4.591404 4.962885 13.499680 3.842114 21 C 6.100987 2.198840 1.322342 12.508227 3.526266 22 C 2.315468 6.488843 7.943582 7.753982 4.758634 23 C 7.361010 5.160864 5.024402 14.435416 4.321015 24 C 2.460008 6.872466 8.789305 5.378651 5.525621 25 C 6.532146 1.322064 1.355388 12.102149 4.073137 26 C 3.740034 8.065214 9.894535 4.822454 6.813111 27 C 2.839591 6.702275 8.800344 4.823949 5.588128 28 C 4.877675 8.957973 10.876168 3.500223 7.918637 29 C 4.224077 7.748786 9.887775 3.500732 6.888641 30 C 5.070006 8.815703 10.872393 2.586725 7.950442 31 C 6.473836 9.975198 12.057748 1.148864 9.280370 32 H 3.328261 4.934960 5.914744 10.930608 2.141140 33 H 3.033322 2.720048 4.204994 9.477947 2.159158 34 H 3.994806 3.302243 3.914639 11.056122 2.200450 35 H 2.746721 5.335337 7.093102 9.253893 2.808931 36 H 4.029805 5.490638 6.787629 11.008287 2.767767 37 H 3.213710 6.409001 7.849448 10.070915 3.494161 38 H 3.795705 2.055480 4.153770 9.727454 1.936722 39 H 5.211828 3.579571 4.909939 11.434829 2.723657 40 H 7.582898 5.777506 5.184627 15.041319 4.715455 41 H 7.523518 5.206509 5.608052 13.899006 4.717704 42 H 6.400353 3.226225 2.154569 13.064658 3.916016 43 H 3.358243 7.318514 8.670131 7.718113 5.768956 44 H 7.265629 2.101874 2.150595 12.351382 4.911532 45 H 4.093497 8.452696 10.123402 5.627285 7.097707 46 H 2.465279 5.942977 8.102448 5.644242 4.805530 47 H 5.843061 9.912293 11.767962 3.480508 8.899552 48 H 4.859092 7.901476 10.103600 3.480852 7.223797 11 12 13 14 15 11 C 0.000000 12 C 2.543512 0.000000 13 C 2.521032 2.530112 0.000000 14 C 1.530743 3.901758 3.061049 0.000000 15 C 1.507399 2.888160 3.860973 2.489324 0.000000 16 C 3.167942 3.064808 1.393499 3.844456 4.493469 17 C 3.547435 3.661140 1.395460 3.582481 4.887894 18 C 3.670658 4.422197 5.879529 4.268493 2.216305 19 C 4.441598 4.372732 2.449505 4.857806 5.828638 20 C 4.721930 4.816599 2.436655 4.642949 6.143887 21 C 4.798314 2.528269 3.431114 6.003415 5.392839 22 C 3.914217 4.502158 6.160423 4.777517 2.434869 23 C 5.056702 5.074764 2.789210 5.164236 6.512111 24 C 4.938935 5.569791 7.018469 5.308993 3.584809 25 C 5.598697 3.473309 4.012052 6.515877 6.179133 26 C 6.159533 6.712123 8.315252 6.569503 4.720829 27 C 5.221352 5.825009 7.023398 5.354824 4.125260 28 C 7.353736 7.851975 9.420141 7.641799 5.971403 29 C 6.584607 7.106088 8.297181 6.621610 5.510990 30 C 7.535342 8.022966 9.411592 7.663529 6.300482 31 C 8.918928 9.360878 10.719897 8.974838 7.720446 32 H 1.095119 2.808234 2.642318 2.159867 2.117410 33 H 2.858982 1.092783 3.454914 4.187496 2.640814 34 H 2.721681 1.089931 2.897375 4.203987 3.031169 35 H 2.159675 4.169613 3.512576 1.090450 2.734944 36 H 2.170112 4.239503 2.691890 1.092361 3.443184 37 H 2.162455 4.697582 4.010548 1.092029 2.723130 38 H 3.226705 2.447709 2.689276 3.764317 3.747599 39 H 3.732539 3.916767 2.133011 3.573585 4.906637 40 H 5.160239 5.044488 3.426019 5.650536 6.479340 41 H 5.602775 5.736185 3.423530 5.338603 6.998219 42 H 4.941860 2.861250 3.750455 6.230180 5.527346 43 H 4.949121 5.359585 7.156890 5.826551 3.494474 44 H 6.458415 4.456373 4.799841 7.243207 7.037012 45 H 6.335991 6.880038 8.581739 6.867411 4.840782 46 H 4.574438 5.218863 6.172260 4.607706 3.723398 47 H 8.291972 8.758779 10.407951 8.612761 6.867236 48 H 7.055396 7.545511 8.548849 6.959188 6.148359 16 17 18 19 20 16 C 0.000000 17 C 2.373096 0.000000 18 C 6.633214 6.766926 0.000000 19 C 1.383834 2.789405 7.990551 0.000000 20 C 2.755851 1.392027 8.106194 2.427809 0.000000 21 C 3.401115 4.186286 6.867119 4.128674 4.806152 22 C 6.650094 7.245609 1.368316 8.005657 8.519747 23 C 2.362506 2.386246 8.616538 1.386724 1.385422 24 C 7.909544 7.744843 1.475062 9.256809 9.115923 25 C 4.534798 4.157270 7.381426 5.132268 4.790221 26 C 9.123959 9.105148 2.508339 10.485661 10.472362 27 C 8.097718 7.514725 2.483844 9.393586 8.886729 28 C 10.319561 10.098920 3.779049 11.672611 11.477475 29 C 9.420865 8.685718 3.763272 10.698388 10.045062 30 C 10.452185 9.911367 4.266841 11.768896 11.283990 31 C 11.805938 11.136717 5.704686 13.107172 12.497952 32 H 2.765961 3.844278 4.315279 3.985126 4.808880 33 H 4.122928 4.470881 3.656125 5.449142 5.722563 34 H 2.941855 4.210222 4.677029 4.229982 5.210117 35 H 4.555594 3.776692 4.066818 5.572613 4.936948 36 H 3.386529 2.955649 5.333831 4.161692 3.801763 37 H 4.577221 4.587740 4.290472 5.534584 5.538985 38 H 3.965149 2.857044 4.913154 5.016043 4.171115 39 H 3.354540 1.083655 6.545914 3.873019 2.148839 40 H 2.153662 3.872016 8.655369 1.082655 3.413031 41 H 3.838872 2.167469 8.869312 3.400129 1.083191 42 H 3.332601 4.692757 7.092403 3.994721 5.203752 43 H 7.565399 8.280478 2.213377 8.912432 9.543026 44 H 5.409573 4.677545 8.122205 5.879625 5.194089 45 H 9.247333 9.497020 2.735800 10.612585 10.839269 46 H 7.328826 6.549584 2.671906 8.579554 7.910332 47 H 11.255673 11.132354 4.655717 12.617776 12.509716 48 H 9.760420 8.769739 4.633411 10.982079 10.093991 21 22 23 24 25 21 C 0.000000 22 C 6.833113 0.000000 23 C 4.757215 8.824531 0.000000 24 C 7.931834 2.537233 9.767527 0.000000 25 C 2.090774 7.697153 5.221184 8.159676 0.000000 26 C 9.010943 3.023514 11.071136 1.401224 9.319322 27 C 8.102578 3.767169 9.712536 1.400754 7.983498 28 C 10.087735 4.405483 12.173339 2.421829 10.193694 29 C 9.282816 4.948659 10.946953 2.421695 8.984100 30 C 10.209943 5.204331 12.116745 2.791926 10.040716 31 C 11.472289 6.618055 13.393433 4.229787 11.159562 32 H 4.771102 4.231454 4.837025 5.696833 5.925962 33 H 3.246623 3.812835 6.102415 4.688825 3.887852 34 H 2.643423 4.439702 5.188655 5.968462 4.134342 35 H 6.320394 4.867013 5.699154 4.856635 6.509865 36 H 5.985270 5.799258 4.305263 6.371449 6.461034 37 H 6.875972 4.680818 5.931471 5.329050 7.535979 38 H 3.771044 5.616608 5.062057 5.617534 3.252423 39 H 4.681590 7.215076 3.372757 7.352559 4.242343 40 H 4.580313 8.522384 2.162814 9.985554 5.830127 41 H 5.643348 9.387517 2.141176 9.780574 5.305398 42 H 1.081180 6.857580 4.880537 8.271408 3.151690 43 H 7.552070 1.079867 9.794892 2.942243 8.482052 44 H 3.134987 8.546571 5.755656 8.771773 1.080450 45 H 9.151895 2.727504 11.316548 2.161801 9.681886 46 H 7.461591 4.030434 8.801259 2.146217 7.227903 47 H 10.959820 5.069746 13.168209 3.406367 11.127403 48 H 9.615628 5.891035 11.098717 3.406496 9.092957 26 27 28 29 30 26 C 0.000000 27 C 2.416405 0.000000 28 C 1.385709 2.791313 0.000000 29 C 2.790470 1.386779 2.428154 0.000000 30 C 2.407529 2.408028 1.400186 1.399138 0.000000 31 C 3.721544 3.722676 2.455471 2.455474 1.437861 32 H 6.806858 6.149251 8.076173 7.528199 8.390514 33 H 5.785135 4.972291 6.885136 6.215789 7.069521 34 H 6.996638 6.438917 8.229453 7.759800 8.564955 35 H 6.180262 4.649030 7.118779 5.832296 6.968893 36 H 7.650765 6.338567 8.706163 7.573343 8.671592 37 H 6.464958 5.524414 7.556246 6.765022 7.686146 38 H 6.953392 5.264497 7.815818 6.353456 7.554069 39 H 8.742762 6.943360 9.628549 8.022363 9.307966 40 H 11.156266 10.229050 12.391636 11.560738 12.576197 41 H 11.161630 9.420820 12.092980 10.500069 11.791770 42 H 9.281347 8.602928 10.437883 9.838085 10.690021 43 H 2.916715 4.305380 4.248080 5.303836 5.278850 44 H 9.937648 8.452058 10.711040 9.343639 10.438501 45 H 1.084562 3.403864 2.134029 3.874909 3.386264 46 H 3.394082 1.083580 3.874806 2.149069 3.394968 47 H 2.149448 3.875387 1.084110 3.408710 2.156476 48 H 3.874647 2.150666 3.408603 1.084207 2.155026 31 32 33 34 35 31 C 0.000000 32 H 9.799418 0.000000 33 H 8.395163 3.330771 0.000000 34 H 9.943660 2.563941 1.782809 0.000000 35 H 8.216924 3.061722 4.264155 4.697645 0.000000 36 H 9.955163 2.504297 4.745716 4.523367 1.777707 37 H 8.997943 2.488880 4.908099 4.832397 1.774787 38 H 8.734345 4.038603 2.563214 3.505240 3.447679 39 H 10.464595 4.297615 4.512781 4.670087 3.444045 40 H 13.940986 4.520726 6.127627 4.696476 6.459347 41 H 12.941574 5.782831 6.577383 6.217719 5.488012 42 H 11.999148 4.679184 3.638083 2.535562 6.706020 43 H 6.620983 5.167900 4.627600 5.201319 5.929662 44 H 11.469153 6.866241 4.777196 5.186093 7.124227 45 H 4.587332 6.828939 5.986851 6.998431 6.639291 46 H 4.601620 5.586569 4.472718 5.941174 3.802777 47 H 2.673530 8.952831 7.778292 9.068487 8.135467 48 H 2.673041 8.063513 6.704250 8.301737 6.057801 36 37 38 39 40 36 H 0.000000 37 H 1.774220 0.000000 38 H 3.960818 4.799457 0.000000 39 H 3.087916 4.628122 2.395499 0.000000 40 H 4.982650 6.204769 5.991364 4.955608 0.000000 41 H 4.457417 6.227679 4.731074 2.502836 4.297046 42 H 6.206207 6.992171 4.581812 5.345561 4.209149 43 H 6.844015 5.658518 6.594295 8.269842 9.362997 44 H 7.147668 8.297183 3.770080 4.604542 6.606034 45 H 7.954696 6.669958 7.472119 9.246816 11.195352 46 H 5.517057 4.928080 4.347310 5.921655 9.466543 47 H 9.688771 8.464871 8.848816 10.688101 13.299741 48 H 7.825245 7.184613 6.448482 8.001150 11.900977 41 42 43 44 45 41 H 0.000000 42 H 6.127055 0.000000 43 H 10.429673 7.508235 0.000000 44 H 5.509959 4.167957 9.334608 0.000000 45 H 11.600264 9.300702 2.266154 10.379343 0.000000 46 H 8.398613 8.028368 4.774394 7.665491 4.294824 47 H 13.146278 11.263506 4.704366 11.654861 2.461849 48 H 10.444265 10.260965 6.324024 9.338499 4.959053 46 47 48 46 H 0.000000 47 H 4.958899 0.000000 48 H 2.485691 4.301024 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2893918 0.0617695 0.0598749 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3108.2175258717 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : TetraHydroFuran, Eps= 7.425700 Eps(inf)= 1.974025 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-44069.chk" B after Tr= -0.000429 -0.000142 0.000225 Rot= 1.000000 0.000005 0.000012 0.000010 Ang= 0.00 deg. ExpMin= 1.17D-01 ExpMax= 2.19D+04 ExpMxC= 3.30D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 1009 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 1009 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= 41403675. Iteration 1 A*A^-1 deviation from unit magnitude is 4.22D-15 for 1667. Iteration 1 A*A^-1 deviation from orthogonality is 1.86D-15 for 3043 1937. Iteration 1 A^-1*A deviation from unit magnitude is 4.22D-15 for 1667. Iteration 1 A^-1*A deviation from orthogonality is 2.00D-15 for 2401 726. Error on total polarization charges = 0.00945 SCF Done: E(RM062X) = -1794.87981420 A.U. after 10 cycles NFock= 10 Conv=0.79D-08 -V/T= 2.0070 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000019910 -0.000011524 -0.000005804 2 9 0.000000055 -0.000004029 -0.000000821 3 9 -0.000001976 0.000001281 -0.000000089 4 8 0.000001924 0.000003848 0.000000697 5 7 0.000020379 0.000020578 0.000026788 6 7 -0.000001890 -0.000002507 0.000004360 7 7 -0.000005759 -0.000003377 0.000001156 8 7 -0.000002334 -0.000001299 0.000002813 9 7 0.020417857 0.005853046 -0.009561849 10 6 0.000004777 -0.000003746 -0.000004156 11 6 0.000003722 0.000000408 -0.000001616 12 6 -0.000000992 -0.000013111 -0.000007948 13 6 -0.000004205 0.000016907 0.000008764 14 6 0.000006461 0.000002266 -0.000002014 15 6 -0.000014203 -0.000015826 0.000021020 16 6 -0.000000531 0.000005395 0.000001300 17 6 0.000001784 -0.000010337 -0.000001376 18 6 -0.000004479 -0.000014767 0.000021541 19 6 -0.000000219 -0.000001411 -0.000000300 20 6 -0.000001136 0.000002734 0.000000829 21 6 -0.000009502 -0.000013954 -0.000008484 22 6 0.000003196 0.000018326 -0.000014951 23 6 0.000001518 0.000000131 0.000000315 24 6 0.000056153 0.000016451 -0.000028983 25 6 -0.000001695 -0.000000796 0.000004137 26 6 -0.000093513 -0.000023377 -0.000001668 27 6 -0.000059786 -0.000017774 0.000067906 28 6 0.000006953 0.000079645 -0.000239023 29 6 0.000211498 -0.000012560 0.000138769 30 6 -0.000510723 -0.000144778 0.000234033 31 6 -0.019980173 -0.005722187 0.009355344 32 1 -0.000012988 -0.000000019 -0.000012122 33 1 -0.000000809 0.000000735 -0.000000450 34 1 0.000005500 -0.000004462 0.000001292 35 1 -0.000003507 0.000003836 -0.000003820 36 1 -0.000001299 -0.000002645 -0.000000913 37 1 0.000004012 0.000001971 -0.000004182 38 1 -0.000006648 -0.000001874 -0.000002966 39 1 -0.000000262 0.000003347 0.000001055 40 1 0.000000016 -0.000000562 -0.000000027 41 1 -0.000000536 0.000002295 0.000000492 42 1 0.000004620 0.000001754 0.000007078 43 1 0.000000586 -0.000004224 -0.000005022 44 1 -0.000000431 0.000001165 0.000005861 45 1 -0.000010289 -0.000007245 0.000003483 46 1 -0.000007796 -0.000001265 0.000004955 47 1 0.000006039 -0.000002220 0.000000704 48 1 0.000000545 0.000005758 -0.000006113 ------------------------------------------------------------------- Cartesian Forces: Max 0.020417857 RMS 0.002716388 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.023292668 RMS 0.001445026 Search for a local minimum. Step number 156 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 63 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 -1 0 0 0 -1 0 0 -1 0 -1 -1 0 Use linear search instead of GDIIS. Skip linear search -- no minimum in search direction. Steepest descent instead of Quadratic search. Steepest descent step scaled to max of 0.05000. Iteration 1 RMS(Cart)= 0.00313688 RMS(Int)= 0.00000013 Iteration 2 RMS(Cart)= 0.00000036 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29789 -0.00001 0.00000 -0.00003 -0.00003 3.29787 R2 3.24211 0.00002 0.00000 0.00005 0.00005 3.24215 R3 2.55464 -0.00000 0.00000 -0.00000 -0.00000 2.55464 R4 2.53213 0.00000 0.00000 0.00000 0.00000 2.53214 R5 2.65868 0.00000 0.00000 0.00000 0.00000 2.65868 R6 1.83934 -0.00000 0.00000 -0.00000 -0.00000 1.83934 R7 2.54913 -0.00000 0.00000 -0.00000 -0.00000 2.54913 R8 2.74124 0.00000 0.00000 0.00001 0.00001 2.74124 R9 2.53555 -0.00000 0.00000 -0.00000 -0.00000 2.53555 R10 2.44879 0.00001 0.00000 0.00003 0.00003 2.44882 R11 2.60880 0.00001 0.00000 0.00002 0.00002 2.60883 R12 2.49834 0.00000 0.00000 0.00000 0.00000 2.49834 R13 2.49886 0.00000 0.00000 0.00000 0.00000 2.49887 R14 2.56131 -0.00000 0.00000 -0.00000 -0.00000 2.56131 R15 2.17104 0.02329 0.00000 0.05000 0.05000 2.22104 R16 2.93983 0.00000 0.00000 0.00000 0.00000 2.93983 R17 2.92471 -0.00000 0.00000 -0.00000 -0.00000 2.92471 R18 2.89469 0.00000 0.00000 0.00000 0.00000 2.89469 R19 2.89269 -0.00000 0.00000 -0.00000 -0.00000 2.89268 R20 2.84857 0.00000 0.00000 0.00001 0.00001 2.84858 R21 2.06948 0.00000 0.00000 0.00000 0.00000 2.06948 R22 2.06506 -0.00000 0.00000 -0.00000 -0.00000 2.06506 R23 2.05967 -0.00000 0.00000 -0.00000 -0.00000 2.05967 R24 2.63333 0.00000 0.00000 0.00000 0.00000 2.63333 R25 2.63704 -0.00000 0.00000 -0.00000 -0.00000 2.63704 R26 2.06065 -0.00000 0.00000 -0.00000 -0.00000 2.06065 R27 2.06426 0.00000 0.00000 0.00000 0.00000 2.06426 R28 2.06364 0.00000 0.00000 0.00000 0.00000 2.06364 R29 2.61507 0.00000 0.00000 0.00000 0.00000 2.61507 R30 2.63055 0.00000 0.00000 0.00000 0.00000 2.63055 R31 2.04781 0.00000 0.00000 0.00000 0.00000 2.04781 R32 2.58574 -0.00001 0.00000 -0.00002 -0.00002 2.58573 R33 2.78746 0.00004 0.00000 0.00010 0.00010 2.78756 R34 2.62053 -0.00000 0.00000 -0.00000 -0.00000 2.62053 R35 2.04592 0.00000 0.00000 0.00000 0.00000 2.04592 R36 2.61807 -0.00000 0.00000 -0.00000 -0.00000 2.61807 R37 2.04693 0.00000 0.00000 0.00000 0.00000 2.04693 R38 2.04313 -0.00000 0.00000 -0.00000 -0.00000 2.04313 R39 2.04065 -0.00000 0.00000 -0.00001 -0.00001 2.04065 R40 2.64793 -0.00007 0.00000 -0.00015 -0.00015 2.64778 R41 2.64704 -0.00007 0.00000 -0.00015 -0.00015 2.64689 R42 2.04175 0.00000 0.00000 0.00000 0.00000 2.04175 R43 2.61861 0.00009 0.00000 0.00019 0.00019 2.61880 R44 2.04952 0.00001 0.00000 0.00002 0.00002 2.04954 R45 2.62063 0.00009 0.00000 0.00019 0.00019 2.62082 R46 2.04767 0.00000 0.00000 0.00001 0.00001 2.04768 R47 2.64597 -0.00017 0.00000 -0.00037 -0.00037 2.64560 R48 2.04867 0.00001 0.00000 0.00001 0.00001 2.04868 R49 2.64399 -0.00018 0.00000 -0.00038 -0.00038 2.64361 R50 2.04885 0.00001 0.00000 0.00001 0.00001 2.04887 R51 2.71716 0.00050 0.00000 0.00107 0.00107 2.71824 A1 1.56070 -0.00000 0.00000 -0.00001 -0.00001 1.56069 A2 1.87643 -0.00000 0.00000 -0.00000 -0.00000 1.87643 A3 2.09762 0.00000 0.00000 0.00000 0.00000 2.09762 A4 1.91307 -0.00000 0.00000 -0.00000 -0.00000 1.91307 A5 2.26404 -0.00000 0.00000 -0.00000 -0.00000 2.26404 A6 1.95076 0.00001 0.00000 0.00003 0.00003 1.95078 A7 1.79293 0.00000 0.00000 0.00000 0.00000 1.79293 A8 1.79177 -0.00000 0.00000 -0.00000 -0.00000 1.79177 A9 1.87138 0.00000 0.00000 0.00000 0.00000 1.87139 A10 1.90146 0.00000 0.00000 0.00000 0.00000 1.90146 A11 1.92968 -0.00000 0.00000 -0.00000 -0.00000 1.92968 A12 1.92140 -0.00000 0.00000 -0.00000 -0.00000 1.92139 A13 1.91070 0.00000 0.00000 0.00000 0.00000 1.91070 A14 1.92840 0.00000 0.00000 0.00000 0.00000 1.92841 A15 1.94036 -0.00000 0.00000 -0.00000 -0.00000 1.94036 A16 1.94836 0.00000 0.00000 0.00000 0.00000 1.94836 A17 1.85794 -0.00000 0.00000 -0.00000 -0.00000 1.85794 A18 1.92054 0.00000 0.00000 0.00000 0.00000 1.92054 A19 1.91222 -0.00000 0.00000 -0.00000 -0.00000 1.91221 A20 1.88230 -0.00000 0.00000 -0.00000 -0.00000 1.88230 A21 1.92776 0.00000 0.00000 0.00000 0.00000 1.92776 A22 1.89945 0.00000 0.00000 0.00000 0.00000 1.89945 A23 1.87787 -0.00000 0.00000 -0.00000 -0.00000 1.87787 A24 1.89341 -0.00000 0.00000 -0.00000 -0.00000 1.89341 A25 1.95312 -0.00000 0.00000 -0.00000 -0.00000 1.95312 A26 1.91163 -0.00000 0.00000 -0.00000 -0.00000 1.91163 A27 2.13272 0.00000 0.00000 0.00000 0.00000 2.13272 A28 2.11511 -0.00000 0.00000 -0.00000 -0.00000 2.11511 A29 2.03535 -0.00000 0.00000 -0.00000 -0.00000 2.03535 A30 1.91672 -0.00000 0.00000 -0.00000 -0.00000 1.91672 A31 1.92916 0.00000 0.00000 0.00000 0.00000 1.92916 A32 1.91893 -0.00000 0.00000 -0.00000 -0.00000 1.91892 A33 1.90343 -0.00000 0.00000 -0.00000 -0.00000 1.90343 A34 1.89925 0.00000 0.00000 0.00000 0.00000 1.89925 A35 1.89592 -0.00000 0.00000 -0.00000 -0.00000 1.89592 A36 1.98865 -0.00000 0.00000 -0.00001 -0.00001 1.98864 A37 2.11413 0.00000 0.00000 0.00000 0.00000 2.11413 A38 2.18040 0.00000 0.00000 0.00001 0.00001 2.18041 A39 2.07461 0.00000 0.00000 0.00000 0.00000 2.07461 A40 2.04853 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-0.00438 D121 0.00268 -0.00000 0.00000 -0.00000 -0.00000 0.00268 D122 3.14121 -0.00000 0.00000 -0.00000 -0.00000 3.14121 D123 -3.14047 -0.00000 0.00000 -0.00000 -0.00000 -3.14047 D124 -0.00193 -0.00000 0.00000 -0.00000 -0.00000 -0.00193 Item Value Threshold Converged? Maximum Force 0.023293 0.000002 NO RMS Force 0.001445 0.000001 NO Maximum Displacement 0.044390 0.000006 NO RMS Displacement 0.003137 0.000004 NO Predicted change in Energy=-7.325433D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.754394 -1.550828 2.613358 2 9 0 -3.556137 -0.923653 1.740789 3 9 0 -6.939130 -0.986046 -1.491126 4 8 0 -0.784074 0.306936 -1.221912 5 7 0 -2.202732 2.003429 0.786725 6 7 0 1.568327 -1.038639 0.239465 7 7 0 -1.992609 2.743470 -0.321351 8 7 0 -3.827920 3.466187 0.769550 9 7 0 8.710031 0.783115 -1.739836 10 6 0 -1.506865 -0.179909 -0.117392 11 6 0 -0.867957 -1.539088 0.288335 12 6 0 -1.387188 0.832404 1.047188 13 6 0 -2.976694 -0.397460 -0.489819 14 6 0 -0.780852 -2.488495 -0.909251 15 6 0 0.497408 -1.351096 0.898822 16 6 0 -3.935160 -0.763809 0.453035 17 6 0 -3.420686 -0.237608 -1.803070 18 6 0 2.667338 -0.932883 1.068233 19 6 0 -5.270573 -0.967694 0.152863 20 6 0 -4.752419 -0.433193 -2.157998 21 6 0 -3.305961 2.437060 1.415342 22 6 0 2.413092 -1.172845 2.391125 23 6 0 -5.652601 -0.794950 -1.168960 24 6 0 3.972160 -0.574609 0.480837 25 6 0 -2.991006 3.609422 -0.286922 26 6 0 5.155319 -0.656210 1.226945 27 6 0 4.033022 -0.143401 -0.850422 28 6 0 6.372244 -0.307063 0.663334 29 6 0 5.245768 0.206665 -1.424992 30 6 0 6.418808 0.126652 -0.666965 31 6 0 7.679679 0.487934 -1.257522 32 1 0 -1.520825 -1.972647 1.053239 33 1 0 -0.342493 1.141761 1.131359 34 1 0 -1.717833 0.404511 1.993513 35 1 0 -0.119747 -2.067584 -1.667443 36 1 0 -1.769649 -2.646117 -1.345934 37 1 0 -0.382143 -3.454030 -0.590974 38 1 0 -1.022224 1.243519 -1.337993 39 1 0 -2.694690 0.038799 -2.558607 40 1 0 -5.981075 -1.247744 0.920261 41 1 0 -5.094335 -0.310104 -3.178412 42 1 0 -3.675337 1.981893 2.323821 43 1 0 3.091815 -1.141649 3.230452 44 1 0 -3.111762 4.368034 -1.046723 45 1 0 5.132061 -1.006085 2.253268 46 1 0 3.116444 -0.084783 -1.425403 47 1 0 7.286067 -0.373264 1.242864 48 1 0 5.290302 0.542512 -2.454916 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.442455 0.000000 3 F 8.738197 4.679082 0.000000 4 O 4.530725 4.239844 6.295156 0.000000 5 N 4.971310 3.362998 6.046406 2.987524 0.000000 6 N 2.561287 5.341098 8.681851 3.078958 4.875916 7 N 5.882137 4.488300 6.304422 2.865007 1.348942 8 N 7.040431 4.504206 5.883252 4.817861 2.186594 9 N 9.364281 12.864163 15.750810 9.520138 11.267701 10 C 3.801277 2.864527 5.660963 1.406914 2.463458 11 C 2.835118 3.116841 6.350707 2.386563 3.818303 12 C 3.566379 2.875615 6.369761 2.405967 1.450604 13 C 4.988085 2.363947 4.129158 2.416551 2.827163 14 C 3.955373 4.144110 6.365557 2.812863 5.007540 15 C 1.745156 4.162073 7.819668 2.981405 4.307686 16 C 5.222864 1.351857 3.585106 3.725759 3.281807 17 C 6.217771 3.612193 3.610667 2.754268 3.634927 18 C 2.535473 6.259717 9.941699 4.323674 5.693747 19 C 6.534088 2.337250 2.342460 4.862443 4.317522 20 C 7.371563 4.107576 2.352035 4.143888 4.594499 21 C 5.815924 3.385689 5.776255 4.225216 1.341756 22 C 1.715674 6.009720 10.127726 5.046351 5.828263 23 C 7.478427 3.588644 1.339950 4.991945 4.853579 24 C 3.981792 7.640980 11.095682 5.128181 6.698443 25 C 7.004843 4.997975 6.177063 4.080584 2.086458 26 C 4.700066 8.730695 12.400500 6.496225 7.836351 27 C 4.972728 8.057202 11.023097 4.852342 6.795127 28 C 6.075342 10.005690 13.501681 7.425903 8.881656 29 C 6.290429 9.421960 12.243311 6.034094 7.974974 30 C 6.757222 10.315036 13.429514 7.226478 8.942397 31 C 8.191449 11.714351 14.694787 8.465763 10.204789 32 H 2.790793 2.390735 6.066729 3.303878 4.042921 33 H 3.263360 3.868443 7.410844 2.535707 2.078878 34 H 3.212392 2.281941 6.429487 3.349684 2.061068 35 H 4.399593 4.973269 6.906866 2.505628 5.189886 36 H 4.821457 3.960591 5.431432 3.115647 5.133622 37 H 3.896363 4.681258 7.063661 3.834644 5.915781 38 H 5.155378 4.538309 6.324886 0.973334 2.546662 39 H 6.416566 4.489233 4.495008 2.347148 3.910631 40 H 6.951618 2.580431 2.607900 5.832217 4.986365 41 H 8.324160 5.190475 2.589806 4.773572 5.425506 42 H 5.673312 2.965861 5.832223 4.872074 2.128778 43 H 2.451890 6.816295 11.087712 6.078195 6.625371 44 H 7.960923 5.997470 6.596394 4.684159 3.127175 45 H 4.426102 8.703690 12.638613 6.985810 8.062699 46 H 4.903076 7.433156 10.096096 3.925416 6.127624 47 H 6.776995 10.867578 14.498497 8.465516 9.792550 48 H 7.116455 9.900155 12.362216 6.202728 8.293857 6 7 8 9 10 6 N 0.000000 7 N 5.224856 0.000000 8 N 7.049392 2.254052 0.000000 9 N 7.631537 10.972766 13.065072 0.000000 10 C 3.212719 2.970470 4.412254 10.389644 0.000000 11 C 2.487633 4.469548 5.834871 10.062006 1.555694 12 C 3.590026 2.427263 3.601537 10.474911 1.547692 13 C 4.647600 3.295792 4.151910 11.812530 1.531806 14 C 2.990030 5.402540 6.896465 10.073240 2.546311 15 C 1.295858 4.945147 6.475445 8.886200 2.534064 16 C 5.514482 4.083403 4.243177 12.926814 2.561824 17 C 5.450124 3.622391 4.527947 12.173749 2.550990 18 C 1.380531 6.096033 7.850440 6.880701 4.404162 19 C 6.839816 4.974200 4.703281 14.216361 3.854756 20 C 6.787210 4.591406 4.962902 13.523750 3.842115 21 C 6.100971 2.198838 1.322343 12.532947 3.526266 22 C 2.315444 6.488856 7.943573 7.780878 4.758639 23 C 7.361036 5.160853 5.024398 14.460339 4.321019 24 C 2.460081 6.872527 8.789348 5.405759 5.525701 25 C 6.532157 1.322065 1.355387 12.124902 4.073137 26 C 3.740037 8.065229 9.894542 4.848652 6.813134 27 C 2.839723 6.702400 8.800446 4.850145 5.588292 28 C 4.877754 8.958019 10.876214 3.525474 7.918715 29 C 4.224307 7.749033 9.887989 3.525981 6.888926 30 C 5.070176 8.815845 10.872511 2.613752 7.950616 31 C 6.474567 9.975821 12.058352 1.175323 9.281082 32 H 3.328281 4.934961 5.914735 10.957459 2.141140 33 H 3.033291 2.720059 4.205004 9.503715 2.159156 34 H 3.994773 3.302246 3.914641 11.082490 2.200449 35 H 2.746748 5.335337 7.093103 9.278832 2.808926 36 H 4.029834 5.490640 6.787637 11.033516 2.767770 37 H 3.213733 6.409002 7.849447 10.096579 3.494159 38 H 3.795731 2.055495 4.153783 9.751423 1.936722 39 H 5.211851 3.579591 4.909972 11.458274 2.723654 40 H 7.582921 5.777479 5.184587 15.067486 4.715460 41 H 7.523544 5.206517 5.608082 13.922111 4.717705 42 H 6.400325 3.226223 2.154570 13.089986 3.916017 43 H 3.358218 7.318525 8.670116 7.744213 5.768956 44 H 7.265647 2.101875 2.150595 12.372827 4.911532 45 H 4.093490 8.452736 10.123433 5.652255 7.097741 46 H 2.465419 5.943094 8.102555 5.669245 4.805717 47 H 5.843123 9.912347 11.768012 3.501626 8.899625 48 H 4.859303 7.901715 10.103812 3.501968 7.224083 11 12 13 14 15 11 C 0.000000 12 C 2.543508 0.000000 13 C 2.521034 2.530116 0.000000 14 C 1.530743 3.901752 3.061058 0.000000 15 C 1.507401 2.888146 3.860976 2.489328 0.000000 16 C 3.167951 3.064812 1.393500 3.844479 4.493472 17 C 3.547428 3.661149 1.395460 3.582475 4.887897 18 C 3.670700 4.422201 5.879567 4.268535 2.216348 19 C 4.441606 4.372739 2.449507 4.857830 5.828641 20 C 4.721927 4.816610 2.436657 4.642949 6.143890 21 C 4.798308 2.528269 3.431116 6.003415 5.392823 22 C 3.914224 4.502146 6.160427 4.777520 2.434869 23 C 5.056705 5.074775 2.789213 5.164250 6.512115 24 C 4.939029 5.569834 7.018556 5.309089 3.584905 25 C 5.598697 3.473314 4.012041 6.515878 6.179139 26 C 6.159571 6.712130 8.315280 6.569531 4.720875 27 C 5.221523 5.825101 7.023582 5.355027 4.125402 28 C 7.353844 7.852038 9.420222 7.641888 5.971528 29 C 6.584890 7.106288 8.297494 6.621936 5.511230 30 C 7.535531 8.023091 9.411777 7.663733 6.300667 31 C 8.919674 9.361540 10.720615 8.975579 7.721196 32 H 1.095120 2.808239 2.642309 2.159867 2.117412 33 H 2.858977 1.092782 3.454915 4.187482 2.640804 34 H 2.721672 1.089931 2.897383 4.203981 3.031138 35 H 2.159675 4.169600 3.512586 1.090450 2.734950 36 H 2.170114 4.239507 2.691905 1.092362 3.443190 37 H 2.162454 4.697576 4.010555 1.092029 2.723130 38 H 3.226708 2.447714 2.689269 3.764308 3.747619 39 H 3.732527 3.916775 2.133010 3.573564 4.906639 40 H 5.160251 5.044495 3.426020 5.650566 6.479344 41 H 5.602768 5.736198 3.423531 5.338597 6.998221 42 H 4.941851 2.861248 3.750466 6.230182 5.527318 43 H 4.949122 5.359570 7.156887 5.826550 3.494469 44 H 6.458416 4.456377 4.799825 7.243206 7.037024 45 H 6.336030 6.880064 8.581775 6.867431 4.840822 46 H 4.574642 5.218969 6.172473 4.607945 3.723562 47 H 8.292067 8.758840 10.408028 8.612839 6.867343 48 H 7.055681 7.545703 8.549174 6.959525 6.148588 16 17 18 19 20 16 C 0.000000 17 C 2.373095 0.000000 18 C 6.633252 6.766966 0.000000 19 C 1.383835 2.789405 7.990591 0.000000 20 C 2.755851 1.392027 8.106235 2.427808 0.000000 21 C 3.401101 4.186309 6.867117 4.128668 4.806178 22 C 6.650098 7.245613 1.368308 8.005661 8.519751 23 C 2.362508 2.386246 8.616580 1.386723 1.385421 24 C 7.909632 7.744932 1.475112 9.256900 9.116015 25 C 4.534767 4.157278 7.381452 5.132234 4.790222 26 C 9.123997 9.105168 2.508344 10.485700 10.472385 27 C 8.097890 7.514930 2.483870 9.393770 8.886940 28 C 10.319661 10.098982 3.779143 11.672711 11.477541 29 C 9.421159 8.686066 3.763382 10.698699 10.045420 30 C 10.452367 9.911562 4.266973 11.769084 11.284189 31 C 11.806665 11.137421 5.705385 13.107901 12.498656 32 H 2.765962 3.844260 4.315326 3.985125 4.808863 33 H 4.122932 4.470884 3.656121 5.449149 5.722569 34 H 2.941867 4.210234 4.677017 4.230000 5.210135 35 H 4.555615 3.776693 4.066856 5.572636 4.936955 36 H 3.386564 2.955641 5.333875 4.161726 3.801763 37 H 4.577246 4.587733 4.290511 5.534610 5.538983 38 H 3.965141 2.857036 4.913198 5.016032 4.171106 39 H 3.354539 1.083655 6.545951 3.873018 2.148840 40 H 2.153663 3.872015 8.655408 1.082655 3.413030 41 H 3.838873 2.167470 8.869353 3.400129 1.083191 42 H 3.332601 4.692788 7.092387 3.994735 5.203792 43 H 7.565393 8.280477 2.213358 8.912426 9.543024 44 H 5.409535 4.677546 8.122239 5.879581 5.194080 45 H 9.247379 9.497048 2.735786 10.612632 10.839299 46 H 7.329032 6.549813 2.671926 8.579773 7.910568 47 H 11.255767 11.132416 4.655784 12.617870 12.509780 48 H 9.760727 8.770108 4.633498 10.982409 10.094374 21 22 23 24 25 21 C 0.000000 22 C 6.833091 0.000000 23 C 4.757229 8.824535 0.000000 24 C 7.931866 2.537278 9.767620 0.000000 25 C 2.090774 7.697161 5.221166 8.159734 0.000000 26 C 9.010942 3.023580 11.071167 1.401143 9.319336 27 C 8.102663 3.767168 9.712738 1.400676 7.983620 28 C 10.087783 4.405646 12.173423 2.421836 10.193738 29 C 9.283008 4.948722 10.947294 2.421704 8.984343 30 C 10.210050 5.204457 12.116941 2.792007 10.040853 31 C 11.472907 6.618742 13.394153 4.230436 11.160164 32 H 4.771095 4.231468 4.837015 5.696932 5.925956 33 H 3.246627 3.812829 6.102423 4.688853 3.887865 34 H 2.643423 4.439672 5.188675 5.968491 4.134345 35 H 6.320391 4.867013 5.699171 4.856726 6.509867 36 H 5.985281 5.799264 4.305283 6.371546 6.461036 37 H 6.875970 4.680819 5.931484 5.329146 7.535979 38 H 3.771054 5.616630 5.062047 5.617616 3.252437 39 H 4.681621 7.215079 3.372758 7.352644 4.242370 40 H 4.580297 8.522388 2.162814 9.985645 5.830083 41 H 5.643383 9.387520 2.141175 9.780665 5.305412 42 H 1.081180 6.857541 4.880569 8.271427 3.151689 43 H 7.552040 1.079864 9.794888 2.942265 8.482058 44 H 3.134987 8.546588 5.755625 8.771837 1.080450 45 H 9.151917 2.727564 11.316588 2.161725 9.681926 46 H 7.461690 4.030443 8.801491 2.146143 7.228017 47 H 10.959869 5.069883 13.168289 3.406348 11.127455 48 H 9.615818 5.891087 11.099081 3.406479 9.093195 26 27 28 29 30 26 C 0.000000 27 C 2.416191 0.000000 28 C 1.385809 2.791093 0.000000 29 C 2.790252 1.386878 2.427750 0.000000 30 C 2.407525 2.408020 1.399991 1.398938 0.000000 31 C 3.722101 3.723228 2.455829 2.455826 1.438429 32 H 6.806914 6.149412 8.076306 7.528466 8.390705 33 H 5.785134 4.972347 6.885189 6.215948 7.069626 34 H 6.996640 6.438983 8.229523 7.759965 8.565061 35 H 6.180274 4.649247 7.118842 5.832645 6.969098 36 H 7.650792 6.338778 8.706247 7.573684 8.671797 37 H 6.464991 5.524605 7.556350 6.765327 7.686351 38 H 6.953410 5.264673 7.815866 6.353768 7.554246 39 H 8.742773 6.943572 9.628593 8.022726 9.308161 40 H 11.156310 10.229225 12.391747 11.561035 12.576381 41 H 11.161648 9.421039 12.093034 10.500442 11.791972 42 H 9.281337 8.602993 10.437932 9.838250 10.690112 43 H 2.916803 4.305334 4.248275 5.303831 5.278952 44 H 9.937668 8.452191 10.711078 9.343897 10.438645 45 H 1.084570 3.403675 2.134144 3.874698 3.386233 46 H 3.393890 1.083584 3.874592 2.149178 3.394929 47 H 2.149511 3.875176 1.084117 3.408312 2.156270 48 H 3.874436 2.150728 3.408205 1.084214 2.154816 31 32 33 34 35 31 C 0.000000 32 H 9.800170 0.000000 33 H 8.395802 3.330781 0.000000 34 H 9.944316 2.563944 1.782808 0.000000 35 H 8.217649 3.061722 4.264130 4.697631 0.000000 36 H 9.955897 2.504297 4.745711 4.523376 1.777707 37 H 8.998686 2.488881 4.908086 4.832389 1.774787 38 H 8.735016 4.038603 2.563218 3.505244 3.447667 39 H 10.465279 4.297592 4.512782 4.670095 3.444031 40 H 13.941719 4.520731 6.127635 4.696494 6.459374 41 H 12.942261 5.782810 6.577389 6.217737 5.488013 42 H 11.999763 4.679176 3.638081 2.535559 6.706018 43 H 6.621627 5.167906 4.627594 5.201282 5.929660 44 H 11.469735 6.866233 4.777210 5.186096 7.124229 45 H 4.587820 6.828997 5.986874 6.998450 6.639296 46 H 4.602098 5.586766 4.472772 5.941265 3.803027 47 H 2.673672 8.952950 7.778346 9.068551 8.135521 48 H 2.673173 8.063784 6.704390 8.301898 6.058163 36 37 38 39 40 36 H 0.000000 37 H 1.774221 0.000000 38 H 3.960805 4.799449 0.000000 39 H 3.087888 4.628100 2.395494 0.000000 40 H 4.982690 6.204803 5.991353 4.955608 0.000000 41 H 4.457407 6.227669 4.731066 2.502837 4.297045 42 H 6.206225 6.992169 4.581821 5.345595 4.209153 43 H 6.844016 5.658515 6.594318 8.269842 9.362989 44 H 7.147665 8.297182 3.770093 4.604565 6.605979 45 H 7.954719 6.669977 7.472155 9.246834 11.195406 46 H 5.517304 4.928307 4.347482 5.921883 9.466756 47 H 9.688845 8.464959 8.848870 10.688147 13.299844 48 H 7.825605 7.184932 6.448791 8.001535 11.901293 41 42 43 44 45 41 H 0.000000 42 H 6.127102 0.000000 43 H 10.429672 7.508184 0.000000 44 H 5.509962 4.167956 9.334624 0.000000 45 H 11.600290 9.300712 2.266246 10.379389 0.000000 46 H 8.398852 8.028457 4.774364 7.665607 4.294662 47 H 13.146332 11.263552 4.704538 11.654912 2.461934 48 H 10.444668 10.261132 6.324014 9.338753 4.958849 46 47 48 46 H 0.000000 47 H 4.958692 0.000000 48 H 2.485770 4.300616 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2892466 0.0617224 0.0598274 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3107.3424460882 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : TetraHydroFuran, Eps= 7.425700 Eps(inf)= 1.974025 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-44069.chk" B after Tr= 0.000427 0.000146 -0.000219 Rot= 1.000000 -0.000006 -0.000012 -0.000010 Ang= -0.00 deg. ExpMin= 1.17D-01 ExpMax= 2.19D+04 ExpMxC= 3.30D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 1009 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 1009 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= 41425968. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 241. Iteration 1 A*A^-1 deviation from orthogonality is 2.25D-15 for 1310 824. Iteration 1 A^-1*A deviation from unit magnitude is 3.11D-15 for 241. Iteration 1 A^-1*A deviation from orthogonality is 2.44D-15 for 3685 241. Error on total polarization charges = 0.00946 SCF Done: E(RM062X) = -1794.87932450 A.U. after 10 cycles NFock= 10 Conv=0.84D-08 -V/T= 2.0070 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000038524 0.000001815 0.000002687 2 9 0.000002322 -0.000004187 -0.000000351 3 9 0.000002725 0.000001856 0.000001162 4 8 0.000005305 -0.000001905 0.000005622 5 7 0.000022438 0.000017270 0.000027476 6 7 0.000002928 0.000008222 -0.000011861 7 7 -0.000003605 -0.000003754 -0.000001696 8 7 -0.000000084 -0.000005161 0.000005093 9 7 -0.035992803 -0.010308022 0.016849591 10 6 0.000003136 0.000003194 -0.000006225 11 6 -0.000000033 -0.000000390 -0.000003995 12 6 -0.000004213 -0.000009228 -0.000008965 13 6 -0.000005081 0.000013335 0.000010337 14 6 0.000011140 -0.000001274 -0.000002562 15 6 0.000018031 -0.000005629 -0.000013414 16 6 -0.000002561 0.000005448 0.000000670 17 6 0.000002071 -0.000010107 -0.000002854 18 6 0.000015105 -0.000004490 -0.000044156 19 6 0.000000987 -0.000001162 0.000000274 20 6 0.000000434 0.000003292 0.000000456 21 6 -0.000013311 -0.000011458 -0.000006647 22 6 -0.000013454 0.000004461 0.000028433 23 6 -0.000002518 -0.000000434 -0.000000273 24 6 -0.000100584 -0.000023349 0.000046090 25 6 -0.000000266 -0.000001437 0.000003408 26 6 0.000168637 0.000017602 -0.000007804 27 6 0.000101744 0.000057992 -0.000114519 28 6 -0.000012625 -0.000135412 0.000418883 29 6 -0.000373826 0.000029260 -0.000246134 30 6 0.000899996 0.000256682 -0.000415431 31 6 0.035219188 0.010092259 -0.016489174 32 1 -0.000011472 0.000000184 -0.000011460 33 1 -0.000000209 0.000003132 -0.000000591 34 1 0.000003872 -0.000004182 0.000002105 35 1 -0.000003948 0.000004159 -0.000004471 36 1 0.000000168 -0.000000771 0.000001794 37 1 0.000003474 0.000001807 -0.000004933 38 1 -0.000007450 0.000001088 -0.000003282 39 1 -0.000000932 0.000003242 0.000000512 40 1 0.000000193 -0.000000547 0.000000035 41 1 -0.000000194 0.000002393 0.000000673 42 1 0.000004152 0.000001795 0.000007204 43 1 0.000002233 -0.000005825 0.000003000 44 1 -0.000000297 0.000001021 0.000005831 45 1 0.000019594 0.000002592 -0.000013018 46 1 0.000013130 0.000005763 -0.000010971 47 1 -0.000009381 -0.000001934 -0.000007184 48 1 -0.000002678 0.000000795 0.000010637 ------------------------------------------------------------------- Cartesian Forces: Max 0.035992803 RMS 0.004788083 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.041057209 RMS 0.002547095 Search for a local minimum. Step number 157 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 63 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 -1 0 0 0 -1 0 0 -1 0 -1 -1 Use linear search instead of GDIIS. Skip linear search -- no minimum in search direction. Steepest descent instead of Quadratic search. Steepest descent step scaled to max of 0.05000. Iteration 1 RMS(Cart)= 0.00313903 RMS(Int)= 0.00000014 Iteration 2 RMS(Cart)= 0.00000030 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29787 0.00002 0.00000 0.00002 0.00002 3.29789 R2 3.24215 -0.00004 0.00000 -0.00005 -0.00005 3.24211 R3 2.55464 0.00000 0.00000 0.00000 0.00000 2.55464 R4 2.53214 -0.00000 0.00000 -0.00000 -0.00000 2.53213 R5 2.65868 -0.00000 0.00000 -0.00000 -0.00000 2.65868 R6 1.83934 0.00000 0.00000 0.00000 0.00000 1.83934 R7 2.54913 0.00000 0.00000 0.00000 0.00000 2.54913 R8 2.74124 -0.00000 0.00000 -0.00001 -0.00001 2.74124 R9 2.53555 0.00000 0.00000 0.00000 0.00000 2.53555 R10 2.44882 -0.00002 0.00000 -0.00003 -0.00003 2.44879 R11 2.60883 -0.00002 0.00000 -0.00002 -0.00002 2.60880 R12 2.49834 -0.00000 0.00000 -0.00000 -0.00000 2.49834 R13 2.49887 -0.00000 0.00000 -0.00000 -0.00000 2.49886 R14 2.56131 0.00000 0.00000 0.00000 0.00000 2.56131 R15 2.22104 -0.04106 0.00000 -0.05000 -0.05000 2.17104 R16 2.93983 -0.00000 0.00000 -0.00000 -0.00000 2.93983 R17 2.92471 0.00000 0.00000 0.00000 0.00000 2.92471 R18 2.89469 -0.00000 0.00000 -0.00000 -0.00000 2.89469 R19 2.89268 0.00000 0.00000 0.00000 0.00000 2.89269 R20 2.84858 -0.00000 0.00000 -0.00001 -0.00001 2.84857 R21 2.06948 -0.00000 0.00000 -0.00000 -0.00000 2.06948 R22 2.06506 0.00000 0.00000 0.00000 0.00000 2.06506 R23 2.05967 0.00000 0.00000 0.00000 0.00000 2.05967 R24 2.63333 -0.00000 0.00000 -0.00000 -0.00000 2.63333 R25 2.63704 0.00000 0.00000 0.00000 0.00000 2.63704 R26 2.06065 0.00000 0.00000 0.00000 0.00000 2.06065 R27 2.06426 -0.00000 0.00000 -0.00000 -0.00000 2.06426 R28 2.06364 -0.00000 0.00000 -0.00000 -0.00000 2.06364 R29 2.61507 -0.00000 0.00000 -0.00000 -0.00000 2.61507 R30 2.63055 -0.00000 0.00000 -0.00000 -0.00000 2.63055 R31 2.04781 -0.00000 0.00000 -0.00000 -0.00000 2.04781 R32 2.58573 0.00001 0.00000 0.00002 0.00002 2.58574 R33 2.78756 -0.00008 0.00000 -0.00010 -0.00010 2.78746 R34 2.62053 0.00000 0.00000 0.00000 0.00000 2.62053 R35 2.04592 -0.00000 0.00000 -0.00000 -0.00000 2.04592 R36 2.61807 0.00000 0.00000 0.00000 0.00000 2.61807 R37 2.04693 -0.00000 0.00000 -0.00000 -0.00000 2.04693 R38 2.04313 0.00000 0.00000 0.00000 0.00000 2.04313 R39 2.04065 0.00000 0.00000 0.00001 0.00001 2.04065 R40 2.64778 0.00013 0.00000 0.00015 0.00015 2.64793 R41 2.64689 0.00012 0.00000 0.00015 0.00015 2.64704 R42 2.04175 -0.00000 0.00000 -0.00000 -0.00000 2.04175 R43 2.61880 -0.00016 0.00000 -0.00019 -0.00019 2.61861 R44 2.04954 -0.00001 0.00000 -0.00002 -0.00002 2.04952 R45 2.62082 -0.00015 0.00000 -0.00019 -0.00019 2.62063 R46 2.04768 -0.00001 0.00000 -0.00001 -0.00001 2.04767 R47 2.64560 0.00030 0.00000 0.00037 0.00037 2.64597 R48 2.04868 -0.00001 0.00000 -0.00001 -0.00001 2.04867 R49 2.64361 0.00031 0.00000 0.00038 0.00038 2.64399 R50 2.04887 -0.00001 0.00000 -0.00001 -0.00001 2.04885 R51 2.71824 -0.00088 0.00000 -0.00107 -0.00107 2.71716 A1 1.56069 0.00000 0.00000 0.00001 0.00001 1.56070 A2 1.87643 -0.00000 0.00000 -0.00000 -0.00000 1.87643 A3 2.09762 -0.00000 0.00000 -0.00000 -0.00000 2.09762 A4 1.91307 0.00000 0.00000 0.00000 0.00000 1.91307 A5 2.26404 0.00000 0.00000 0.00000 0.00000 2.26404 A6 1.95078 -0.00002 0.00000 -0.00003 -0.00003 1.95075 A7 1.79293 -0.00000 0.00000 -0.00000 -0.00000 1.79293 A8 1.79177 0.00000 0.00000 0.00000 0.00000 1.79177 A9 1.87139 -0.00000 0.00000 -0.00000 -0.00000 1.87138 A10 1.90146 -0.00000 0.00000 -0.00000 -0.00000 1.90146 A11 1.92968 0.00000 0.00000 0.00000 0.00000 1.92968 A12 1.92139 0.00000 0.00000 0.00000 0.00000 1.92139 A13 1.91070 -0.00000 0.00000 -0.00000 -0.00000 1.91070 A14 1.92841 -0.00000 0.00000 -0.00000 -0.00000 1.92841 A15 1.94036 0.00000 0.00000 0.00000 0.00000 1.94036 A16 1.94836 -0.00000 0.00000 -0.00000 -0.00000 1.94836 A17 1.85794 0.00000 0.00000 0.00000 0.00000 1.85794 A18 1.92054 -0.00000 0.00000 -0.00000 -0.00000 1.92054 A19 1.91221 -0.00000 0.00000 -0.00000 -0.00000 1.91221 A20 1.88230 0.00000 0.00000 0.00000 0.00000 1.88230 A21 1.92776 -0.00000 0.00000 -0.00000 -0.00000 1.92776 A22 1.89945 -0.00000 0.00000 -0.00000 -0.00000 1.89945 A23 1.87787 0.00000 0.00000 0.00000 0.00000 1.87787 A24 1.89341 0.00000 0.00000 0.00000 0.00000 1.89341 A25 1.95312 0.00000 0.00000 0.00000 0.00000 1.95312 A26 1.91163 -0.00000 0.00000 -0.00000 -0.00000 1.91163 A27 2.13272 -0.00000 0.00000 -0.00000 -0.00000 2.13272 A28 2.11511 0.00000 0.00000 0.00000 0.00000 2.11511 A29 2.03535 0.00000 0.00000 0.00000 0.00000 2.03535 A30 1.91672 0.00000 0.00000 0.00000 0.00000 1.91672 A31 1.92916 -0.00000 0.00000 -0.00000 -0.00000 1.92916 A32 1.91892 0.00000 0.00000 0.00000 0.00000 1.91893 A33 1.90343 0.00000 0.00000 0.00000 0.00000 1.90343 A34 1.89925 0.00000 0.00000 0.00000 0.00000 1.89925 A35 1.89592 0.00000 0.00000 0.00000 0.00000 1.89592 A36 1.98864 0.00001 0.00000 0.00001 0.00001 1.98865 A37 2.11413 0.00000 0.00000 0.00000 0.00000 2.11413 A38 2.18041 -0.00001 0.00000 -0.00001 -0.00001 2.18040 A39 2.07461 -0.00000 0.00000 -0.00000 -0.00000 2.07461 A40 2.04853 0.00000 0.00000 0.00000 0.00000 2.04853 A41 2.16002 -0.00000 0.00000 -0.00000 -0.00000 2.16002 A42 2.12733 -0.00000 0.00000 -0.00000 -0.00000 2.12733 A43 2.06258 0.00000 0.00000 0.00000 0.00000 2.06258 A44 2.09324 0.00000 0.00000 0.00000 0.00000 2.09324 A45 2.00319 0.00003 0.00000 0.00004 0.00004 2.00323 A46 2.07571 -0.00002 0.00000 -0.00003 -0.00003 2.07568 A47 2.20426 -0.00001 0.00000 -0.00001 -0.00001 2.20425 A48 2.04234 -0.00000 0.00000 -0.00000 -0.00000 2.04234 A49 2.11491 0.00000 0.00000 0.00000 0.00000 2.11491 A50 2.12594 0.00000 0.00000 0.00000 0.00000 2.12594 A51 2.06721 -0.00000 0.00000 -0.00000 -0.00000 2.06721 A52 2.12494 -0.00000 0.00000 -0.00000 -0.00000 2.12494 A53 2.09104 0.00000 0.00000 0.00000 0.00000 2.09104 A54 1.92545 -0.00000 0.00000 -0.00000 -0.00000 1.92545 A55 2.13947 0.00000 0.00000 0.00000 0.00000 2.13948 A56 2.21824 0.00000 0.00000 0.00000 0.00000 2.21824 A57 1.92145 -0.00002 0.00000 -0.00002 -0.00002 1.92142 A58 2.10987 0.00001 0.00000 0.00001 0.00001 2.10988 A59 2.25184 0.00001 0.00000 0.00002 0.00002 2.25185 A60 2.06681 -0.00000 0.00000 -0.00000 -0.00000 2.06681 A61 2.08225 -0.00000 0.00000 -0.00000 -0.00000 2.08225 A62 2.13413 0.00000 0.00000 0.00000 0.00000 2.13413 A63 2.11853 -0.00004 0.00000 -0.00004 -0.00004 2.11849 A64 2.08481 -0.00006 0.00000 -0.00007 -0.00007 2.08474 A65 2.07984 0.00009 0.00000 0.00011 0.00011 2.07995 A66 2.00136 0.00000 0.00000 0.00000 0.00000 2.00136 A67 2.12467 -0.00000 0.00000 -0.00000 -0.00000 2.12467 A68 2.15715 0.00000 0.00000 0.00000 0.00000 2.15715 A69 2.10630 0.00001 0.00000 0.00001 0.00001 2.10632 A70 2.09969 0.00001 0.00000 0.00002 0.00002 2.09971 A71 2.07712 -0.00002 0.00000 -0.00003 -0.00003 2.07709 A72 2.10535 0.00001 0.00000 0.00001 0.00001 2.10537 A73 2.07628 0.00001 0.00000 0.00001 0.00001 2.07629 A74 2.10155 -0.00002 0.00000 -0.00003 -0.00003 2.10152 A75 2.08715 -0.00009 0.00000 -0.00011 -0.00011 2.08704 A76 2.10296 0.00004 0.00000 0.00005 0.00005 2.10302 A77 2.09305 0.00005 0.00000 0.00006 0.00006 2.09311 A78 2.08784 -0.00009 0.00000 -0.00011 -0.00011 2.08773 A79 2.10325 0.00005 0.00000 0.00005 0.00005 2.10331 A80 2.09209 0.00005 0.00000 0.00006 0.00006 2.09215 A81 2.09985 0.00007 0.00000 0.00009 0.00009 2.09994 A82 2.09103 -0.00004 0.00000 -0.00005 -0.00005 2.09099 A83 2.09230 -0.00003 0.00000 -0.00004 -0.00004 2.09226 A84 3.14138 -0.00000 0.00000 -0.00000 -0.00000 3.14138 A85 3.14155 -0.00000 0.00000 -0.00000 -0.00000 3.14155 D1 0.00636 -0.00000 0.00000 -0.00000 -0.00000 0.00635 D2 -3.13711 0.00000 0.00000 0.00000 0.00000 -3.13711 D3 -0.00627 0.00000 0.00000 0.00000 0.00000 -0.00627 D4 3.12704 -0.00000 0.00000 -0.00000 -0.00000 3.12704 D5 -2.89432 -0.00001 0.00000 -0.00001 -0.00001 -2.89433 D6 -0.81535 -0.00000 0.00000 -0.00001 -0.00001 -0.81536 D7 1.30703 -0.00000 0.00000 -0.00000 -0.00000 1.30702 D8 3.02956 -0.00001 0.00000 -0.00001 -0.00001 3.02955 D9 0.01423 0.00000 0.00000 0.00000 0.00000 0.01423 D10 -1.02140 0.00001 0.00000 0.00001 0.00001 -1.02139 D11 1.05541 0.00001 0.00000 0.00001 0.00001 1.05542 D12 3.12532 0.00001 0.00000 0.00001 0.00001 3.12533 D13 1.96536 -0.00000 0.00000 -0.00000 -0.00000 1.96536 D14 -2.24102 -0.00000 0.00000 -0.00000 -0.00000 -2.24102 D15 -0.17110 -0.00000 0.00000 -0.00000 -0.00000 -0.17111 D16 -0.02007 -0.00000 0.00000 -0.00000 -0.00000 -0.02007 D17 3.12799 0.00000 0.00000 0.00000 0.00000 3.12799 D18 -3.01967 0.00001 0.00000 0.00001 0.00001 -3.01966 D19 0.12839 0.00001 0.00000 0.00001 0.00001 0.12840 D20 -0.00449 0.00000 0.00000 0.00000 0.00000 -0.00449 D21 3.13906 -0.00000 0.00000 -0.00000 -0.00000 3.13906 D22 -0.00056 -0.00000 0.00000 -0.00000 -0.00000 -0.00056 D23 -3.13528 0.00000 0.00000 0.00000 0.00000 -3.13527 D24 -0.00420 -0.00000 0.00000 -0.00000 -0.00000 -0.00420 D25 3.13209 -0.00000 0.00000 -0.00000 -0.00000 3.13209 D26 0.01615 0.00000 0.00000 0.00000 0.00000 0.01615 D27 -3.13228 -0.00000 0.00000 -0.00000 -0.00000 -3.13228 D28 -0.00732 -0.00000 0.00000 -0.00000 -0.00000 -0.00732 D29 3.13969 -0.00000 0.00000 -0.00000 -0.00000 3.13969 D30 -0.92539 0.00001 0.00000 0.00001 0.00001 -0.92538 D31 1.22649 0.00001 0.00000 0.00001 0.00001 1.22650 D32 -3.00688 0.00001 0.00000 0.00001 0.00001 -3.00687 D33 -2.99148 0.00001 0.00000 0.00001 0.00001 -2.99147 D34 -0.83960 0.00001 0.00000 0.00001 0.00001 -0.83959 D35 1.21021 0.00001 0.00000 0.00001 0.00001 1.21022 D36 1.16860 0.00001 0.00000 0.00001 0.00001 1.16861 D37 -2.96270 0.00001 0.00000 0.00001 0.00001 -2.96269 D38 -0.91289 0.00001 0.00000 0.00001 0.00001 -0.91288 D39 1.29077 0.00000 0.00000 0.00000 0.00000 1.29078 D40 -0.78970 0.00000 0.00000 0.00001 0.00001 -0.78970 D41 -2.90070 0.00000 0.00000 0.00000 0.00000 -2.90070 D42 -2.94491 0.00000 0.00000 0.00000 0.00000 -2.94491 D43 1.25780 0.00000 0.00000 0.00000 0.00000 1.25780 D44 -0.85320 0.00000 0.00000 0.00000 0.00000 -0.85320 D45 -0.83238 0.00000 0.00000 0.00000 0.00000 -0.83238 D46 -2.91286 0.00000 0.00000 0.00000 0.00000 -2.91285 D47 1.25933 0.00000 0.00000 0.00000 0.00000 1.25933 D48 -3.04176 0.00000 0.00000 0.00000 0.00000 -3.04176 D49 0.10126 0.00001 0.00000 0.00001 0.00001 0.10127 D50 1.18351 0.00001 0.00000 0.00001 0.00001 1.18352 D51 -1.95665 0.00001 0.00000 0.00001 0.00001 -1.95664 D52 -0.93536 0.00000 0.00000 0.00000 0.00000 -0.93536 D53 2.20766 0.00001 0.00000 0.00001 0.00001 2.20767 D54 1.10748 -0.00000 0.00000 -0.00000 -0.00000 1.10747 D55 -0.99343 -0.00000 0.00000 -0.00000 -0.00000 -0.99343 D56 -3.08642 -0.00000 0.00000 -0.00000 -0.00000 -3.08642 D57 -1.06026 -0.00000 0.00000 -0.00000 -0.00000 -1.06026 D58 3.12202 -0.00000 0.00000 -0.00000 -0.00000 3.12202 D59 1.02903 -0.00000 0.00000 -0.00000 -0.00000 1.02903 D60 -3.12695 -0.00000 0.00000 -0.00000 -0.00000 -3.12696 D61 1.05533 -0.00000 0.00000 -0.00000 -0.00000 1.05532 D62 -1.03766 -0.00000 0.00000 -0.00000 -0.00000 -1.03767 D63 1.85892 0.00000 0.00000 0.00001 0.00001 1.85893 D64 -1.28476 0.00001 0.00000 0.00001 0.00001 -1.28475 D65 -2.26117 0.00001 0.00000 0.00001 0.00001 -2.26116 D66 0.87834 0.00001 0.00000 0.00001 0.00001 0.87835 D67 -0.17615 0.00000 0.00000 0.00001 0.00001 -0.17614 D68 2.96336 0.00001 0.00000 0.00001 0.00001 2.96337 D69 0.00789 0.00000 0.00000 0.00000 0.00000 0.00789 D70 3.14075 0.00000 0.00000 0.00000 0.00000 3.14075 D71 -3.13507 -0.00000 0.00000 -0.00000 -0.00000 -3.13507 D72 -0.00221 -0.00000 0.00000 -0.00000 -0.00000 -0.00221 D73 3.14015 -0.00000 0.00000 -0.00000 -0.00000 3.14015 D74 0.00761 -0.00000 0.00000 -0.00000 -0.00000 0.00761 D75 -0.00009 0.00000 0.00000 0.00000 0.00000 -0.00009 D76 -3.13263 0.00000 0.00000 0.00000 0.00000 -3.13263 D77 3.13587 0.00000 0.00000 0.00000 0.00000 3.13587 D78 -0.00389 0.00000 0.00000 0.00000 0.00000 -0.00389 D79 0.00289 0.00000 0.00000 0.00000 0.00000 0.00289 D80 -3.13688 0.00000 0.00000 0.00000 0.00000 -3.13688 D81 0.00152 -0.00000 0.00000 -0.00000 -0.00000 0.00152 D82 -3.13979 0.00000 0.00000 0.00000 0.00000 -3.13979 D83 3.13390 -0.00000 0.00000 -0.00000 -0.00000 3.13390 D84 -0.00740 0.00000 0.00000 0.00000 0.00000 -0.00740 D85 0.00529 -0.00000 0.00000 -0.00000 -0.00000 0.00529 D86 -3.12716 0.00000 0.00000 0.00000 0.00000 -3.12715 D87 3.13942 -0.00001 0.00000 -0.00001 -0.00001 3.13942 D88 0.00697 -0.00000 0.00000 -0.00000 -0.00000 0.00697 D89 -2.96482 0.00001 0.00000 0.00001 0.00001 -2.96481 D90 0.17680 0.00001 0.00000 0.00001 0.00001 0.17681 D91 0.18451 0.00001 0.00000 0.00001 0.00001 0.18453 D92 -2.95705 0.00001 0.00000 0.00001 0.00001 -2.95703 D93 3.14090 -0.00000 0.00000 -0.00000 -0.00000 3.14090 D94 -0.00131 0.00000 0.00000 0.00000 0.00000 -0.00131 D95 -0.00253 0.00000 0.00000 0.00000 0.00000 -0.00253 D96 3.13844 0.00000 0.00000 0.00000 0.00000 3.13845 D97 3.14017 -0.00000 0.00000 -0.00000 -0.00000 3.14017 D98 -0.00080 -0.00000 0.00000 -0.00000 -0.00000 -0.00080 D99 -0.00170 -0.00000 0.00000 -0.00000 -0.00000 -0.00170 D100 3.14051 -0.00000 0.00000 -0.00000 -0.00000 3.14051 D101 -3.13367 0.00000 0.00000 0.00000 0.00000 -3.13366 D102 0.02079 0.00000 0.00000 0.00000 0.00000 0.02079 D103 0.00790 0.00000 0.00000 0.00000 0.00000 0.00790 D104 -3.12084 0.00000 0.00000 0.00000 0.00000 -3.12084 D105 3.13527 -0.00000 0.00000 -0.00000 -0.00000 3.13527 D106 -0.00366 -0.00000 0.00000 -0.00000 -0.00000 -0.00366 D107 -0.00629 -0.00000 0.00000 -0.00000 -0.00000 -0.00629 D108 3.13797 -0.00000 0.00000 -0.00000 -0.00000 3.13796 D109 -0.00424 0.00000 0.00000 0.00000 0.00000 -0.00424 D110 -3.13946 0.00000 0.00000 0.00000 0.00000 -3.13946 D111 3.12466 0.00000 0.00000 0.00000 0.00000 3.12466 D112 -0.01056 0.00000 0.00000 0.00000 0.00000 -0.01056 D113 0.00106 0.00000 0.00000 0.00000 0.00000 0.00107 D114 -3.13897 0.00000 0.00000 0.00000 0.00000 -3.13896 D115 3.13996 -0.00000 0.00000 -0.00000 -0.00000 3.13996 D116 -0.00007 0.00000 0.00000 0.00000 0.00000 -0.00007 D117 -0.00110 -0.00000 0.00000 -0.00000 -0.00000 -0.00110 D118 -3.13963 -0.00000 0.00000 -0.00000 -0.00000 -3.13964 D119 3.13416 -0.00000 0.00000 -0.00000 -0.00000 3.13416 D120 -0.00438 -0.00000 0.00000 -0.00000 -0.00000 -0.00438 D121 0.00268 0.00000 0.00000 0.00000 0.00000 0.00268 D122 3.14121 0.00000 0.00000 0.00000 0.00000 3.14121 D123 -3.14047 -0.00000 0.00000 -0.00000 -0.00000 -3.14047 D124 -0.00193 0.00000 0.00000 0.00000 0.00000 -0.00193 Item Value Threshold Converged? Maximum Force 0.041057 0.000002 NO RMS Force 0.002547 0.000001 NO Maximum Displacement 0.044428 0.000006 NO RMS Displacement 0.003139 0.000004 NO Predicted change in Energy=-1.967348D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.755179 -1.550679 2.613053 2 9 0 -3.555411 -0.923641 1.740781 3 9 0 -6.938641 -0.986190 -1.490881 4 8 0 -0.783620 0.307050 -1.222119 5 7 0 -2.202206 2.003480 0.786617 6 7 0 1.568913 -1.038422 0.239100 7 7 0 -1.992196 2.743521 -0.321481 8 7 0 -3.827463 3.466160 0.769548 9 7 0 8.686521 0.776923 -1.729551 10 6 0 -1.506314 -0.179825 -0.117551 11 6 0 -0.867324 -1.538980 0.288124 12 6 0 -1.386594 0.832493 1.047022 13 6 0 -2.976160 -0.397435 -0.489872 14 6 0 -0.780254 -2.488376 -0.909474 15 6 0 0.498070 -1.350936 0.898523 16 6 0 -3.934540 -0.763819 0.453055 17 6 0 -3.420254 -0.237609 -1.803091 18 6 0 2.667948 -0.932634 1.067811 19 6 0 -5.269966 -0.967760 0.152984 20 6 0 -4.752005 -0.433252 -2.157919 21 6 0 -3.305412 2.437063 1.415311 22 6 0 2.413823 -1.172623 2.390730 23 6 0 -5.652099 -0.795040 -1.168812 24 6 0 3.972666 -0.574297 0.480348 25 6 0 -2.990631 3.609426 -0.286986 26 6 0 5.155920 -0.655883 1.226458 27 6 0 4.033320 -0.143039 -0.850986 28 6 0 6.372735 -0.306704 0.662876 29 6 0 5.245868 0.207100 -1.425690 30 6 0 6.419111 0.127099 -0.667607 31 6 0 7.679416 0.488321 -1.258024 32 1 0 -1.520125 -1.972573 1.053065 33 1 0 -0.341907 1.141896 1.131116 34 1 0 -1.717151 0.404587 1.993372 35 1 0 -0.119217 -2.067430 -1.667707 36 1 0 -1.769071 -2.646037 -1.346091 37 1 0 -0.381481 -3.453896 -0.591231 38 1 0 -1.021820 1.243625 -1.338184 39 1 0 -2.694325 0.038822 -2.558684 40 1 0 -5.980400 -1.247835 0.920437 41 1 0 -5.094002 -0.310184 -3.178309 42 1 0 -3.674700 1.981888 2.323821 43 1 0 3.092603 -1.141406 3.230013 44 1 0 -3.111478 4.368028 -1.046784 45 1 0 5.132726 -1.005786 2.252765 46 1 0 3.116670 -0.084470 -1.425850 47 1 0 7.286597 -0.372875 1.242335 48 1 0 5.290281 0.542972 -2.455604 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.442434 0.000000 3 F 8.738180 4.679081 0.000000 4 O 4.530740 4.239836 6.295156 0.000000 5 N 4.971322 3.362980 6.046399 2.987521 0.000000 6 N 2.561293 5.341060 8.681823 3.078940 4.875888 7 N 5.882153 4.488279 6.304408 2.864995 1.348943 8 N 7.040440 4.504182 5.883230 4.817851 2.186592 9 N 9.337137 12.837446 15.726132 9.495359 11.242772 10 C 3.801288 2.864518 5.660958 1.406913 2.463454 11 C 2.835127 3.116836 6.350695 2.386560 3.818302 12 C 3.566393 2.875600 6.369756 2.405966 1.450601 13 C 4.988086 2.363945 4.129153 2.416551 2.827158 14 C 3.955379 4.144122 6.365558 2.812857 5.007539 15 C 1.745169 4.162054 7.819653 2.981405 4.307681 16 C 5.222853 1.351858 3.585103 3.725757 3.281796 17 C 6.217774 3.612193 3.610664 2.754273 3.634929 18 C 2.535437 6.259647 9.941647 4.323648 5.693702 19 C 6.534072 2.337251 2.342458 4.862442 4.317512 20 C 7.371559 4.107576 2.352034 4.143892 4.594499 21 C 5.815932 3.385670 5.776242 4.225213 1.341757 22 C 1.715650 6.009674 10.127697 5.046361 5.828253 23 C 7.478415 3.588644 1.339948 4.991946 4.853573 24 C 3.981706 7.640856 11.095586 5.128102 6.698342 25 C 7.004856 4.997951 6.177041 4.080571 2.086457 26 C 4.699982 8.730608 12.400462 6.496223 7.836307 27 C 4.972648 8.057012 11.022899 4.852137 6.794930 28 C 6.075163 10.005528 13.501597 7.425855 8.881547 29 C 6.290273 9.421658 12.242976 6.033752 7.974653 30 C 6.757055 10.314818 13.429324 7.226285 8.942185 31 C 8.190716 11.713574 14.694081 8.465054 10.204054 32 H 2.790800 2.390732 6.066707 3.303874 4.042923 33 H 3.263387 3.868429 7.410839 2.535704 2.078875 34 H 3.212395 2.281927 6.429482 3.349683 2.061067 35 H 4.399603 4.973276 6.906873 2.505621 5.189880 36 H 4.821459 3.960612 5.431437 3.115639 5.133621 37 H 3.896365 4.681272 7.063660 3.834638 5.915780 38 H 5.155399 4.538299 6.324885 0.973335 2.546659 39 H 6.416576 4.489232 4.495006 2.347156 3.910639 40 H 6.951595 2.580433 2.607899 5.832215 4.986352 41 H 8.324158 5.190476 2.589806 4.773578 5.425510 42 H 5.673316 2.965849 5.832216 4.872075 2.128779 43 H 2.451876 6.816255 11.087687 6.078209 6.625368 44 H 7.960938 5.997445 6.596367 4.684143 3.127174 45 H 4.426018 8.703597 12.638559 6.985808 8.062661 46 H 4.902974 7.432929 10.095871 3.925183 6.127397 47 H 6.776837 10.867425 14.498415 8.465474 9.792453 48 H 7.116306 9.899843 12.361860 6.202372 8.293519 6 7 8 9 10 6 N 0.000000 7 N 5.224830 0.000000 8 N 7.049362 2.254053 0.000000 9 N 7.604697 10.949209 13.041368 0.000000 10 C 3.212695 2.970458 4.412243 10.363773 0.000000 11 C 2.487612 4.469538 5.834862 10.035456 1.555694 12 C 3.589998 2.427258 3.601532 10.448928 1.547692 13 C 4.647575 3.295777 4.151894 11.787029 1.531805 14 C 2.990012 5.402526 6.896455 10.047613 2.546313 15 C 1.295843 4.945141 6.475437 8.859192 2.534060 16 C 5.514451 4.083385 4.243154 12.900730 2.561820 17 C 5.450104 3.622383 4.527935 12.149432 2.550990 18 C 1.380519 6.095999 7.850396 6.853542 4.404120 19 C 6.839786 4.974183 4.703256 14.190538 3.854751 20 C 6.787189 4.591397 4.962887 13.499703 3.842114 21 C 6.100943 2.198840 1.322342 12.508104 3.526262 22 C 2.315468 6.488859 7.943563 7.753979 4.758634 23 C 7.361009 5.160840 5.024377 14.435425 4.321015 24 C 2.460008 6.872440 8.789251 5.378650 5.525605 25 C 6.532129 1.322064 1.355388 12.102064 4.073123 26 C 3.740031 8.065212 9.894503 4.822454 6.813102 27 C 2.839595 6.702198 8.800247 4.823949 5.588096 28 C 4.877674 8.957953 10.876117 3.500223 7.918622 29 C 4.224080 7.748696 9.887663 3.500732 6.888606 30 C 5.070007 8.815643 10.872305 2.586725 7.950416 31 C 6.473838 9.975125 12.057646 1.148864 9.280341 32 H 3.328263 4.934954 5.914728 10.930613 2.141140 33 H 3.033267 2.720055 4.205002 9.477823 2.159157 34 H 3.994742 3.302243 3.914638 11.056002 2.200451 35 H 2.746735 5.335319 7.093089 9.253929 2.808927 36 H 4.029814 5.490624 6.787626 11.008320 2.767771 37 H 3.213720 6.408990 7.849438 10.070961 3.494161 38 H 3.795716 2.055482 4.153773 9.727428 1.936721 39 H 5.211837 3.579589 4.909966 11.434855 2.723656 40 H 7.582888 5.777461 5.184559 15.041298 4.715455 41 H 7.523526 5.206513 5.608072 13.899047 4.717704 42 H 6.400298 3.226225 2.154569 13.064515 3.916019 43 H 3.358243 7.318535 8.670113 7.718108 5.768957 44 H 7.265621 2.101874 2.150595 12.351315 4.911516 45 H 4.093492 8.452726 10.123400 5.627286 7.097708 46 H 2.465286 5.942868 8.102329 5.644242 4.805488 47 H 5.843059 9.912288 11.767924 3.480507 8.899541 48 H 4.859097 7.901353 10.103460 3.480852 7.223754 11 12 13 14 15 11 C 0.000000 12 C 2.543512 0.000000 13 C 2.521030 2.530116 0.000000 14 C 1.530743 3.901756 3.061063 0.000000 15 C 1.507398 2.888144 3.860969 2.489324 0.000000 16 C 3.167947 3.064806 1.393499 3.844490 4.493459 17 C 3.547421 3.661152 1.395460 3.582472 4.887891 18 C 3.670657 4.422152 5.879522 4.268499 2.216305 19 C 4.441599 4.372733 2.449505 4.857839 5.828626 20 C 4.721917 4.816611 2.436655 4.642947 6.143880 21 C 4.798306 2.528268 3.431108 6.003415 5.392817 22 C 3.914217 4.502134 6.160414 4.777518 2.434869 23 C 5.056696 5.074772 2.789210 5.164253 6.512101 24 C 4.938934 5.569726 7.018461 5.309006 3.584809 25 C 5.598685 3.473308 4.012021 6.515861 6.179131 26 C 6.159530 6.712076 8.315246 6.569505 4.720827 27 C 5.221354 5.824909 7.023385 5.354859 4.125262 28 C 7.353734 7.851913 9.420133 7.641808 5.971402 29 C 6.584609 7.105982 8.297166 6.621647 5.510992 30 C 7.535342 8.022877 9.411580 7.663554 6.300482 31 C 8.918929 9.360782 10.719885 8.974866 7.720447 32 H 1.095119 2.808249 2.642300 2.159866 2.117411 33 H 2.858985 1.092783 3.454914 4.187484 2.640808 34 H 2.721677 1.089931 2.897385 4.203989 3.031131 35 H 2.159675 4.169599 3.512592 1.090450 2.734949 36 H 2.170111 4.239511 2.691912 1.092361 3.443184 37 H 2.162455 4.697580 4.010560 1.092029 2.723127 38 H 3.226707 2.447713 2.689267 3.764303 3.747622 39 H 3.732520 3.916782 2.133011 3.573554 4.906638 40 H 5.160245 5.044486 3.426019 5.650578 6.479327 41 H 5.602758 5.736201 3.423530 5.338591 6.998213 42 H 4.941855 2.861250 3.750467 6.230190 5.527314 43 H 4.949121 5.359565 7.156880 5.826551 3.494474 44 H 6.458401 4.456372 4.799802 7.243185 7.037016 45 H 6.335986 6.880016 8.581736 6.867398 4.840778 46 H 4.574442 5.218746 6.172243 4.607757 3.723401 47 H 8.291969 8.758728 10.407946 8.612764 6.867234 48 H 7.055400 7.545388 8.548832 6.959237 6.148361 16 17 18 19 20 16 C 0.000000 17 C 2.373096 0.000000 18 C 6.633195 6.766931 0.000000 19 C 1.383834 2.789405 7.990533 0.000000 20 C 2.755851 1.392027 8.106197 2.427809 0.000000 21 C 3.401085 4.186308 6.867070 4.128651 4.806174 22 C 6.650068 7.245608 1.368316 8.005628 8.519740 23 C 2.362506 2.386246 8.616530 1.386724 1.385422 24 C 7.909524 7.744851 1.475062 9.256793 9.115932 25 C 4.534743 4.157263 7.381417 5.132210 4.790206 26 C 9.123939 9.105158 2.508339 10.485643 10.472371 27 C 8.097696 7.514733 2.483844 9.393574 8.886744 28 C 10.319539 10.098931 3.779048 11.672595 11.477488 29 C 9.420841 8.685728 3.763272 10.698377 10.045082 30 C 10.452162 9.911379 4.266841 11.768882 11.284008 31 C 11.805914 11.136730 5.704685 13.107158 12.497973 32 H 2.765953 3.844245 4.315281 3.985109 4.808843 33 H 4.122927 4.470887 3.656078 5.449143 5.722570 34 H 2.941863 4.210238 4.676956 4.229994 5.210137 35 H 4.555625 3.776694 4.066831 5.572647 4.936959 36 H 3.386581 2.955635 5.333837 4.161742 3.801759 37 H 4.577257 4.587728 4.290478 5.534619 5.538979 38 H 3.965136 2.857040 4.913177 5.016029 4.171110 39 H 3.354540 1.083655 6.545928 3.873019 2.148839 40 H 2.153662 3.872016 8.655345 1.082655 3.413031 41 H 3.838872 2.167469 8.869321 3.400130 1.083191 42 H 3.332594 4.692794 7.092333 3.994725 5.203795 43 H 7.565368 8.280477 2.213376 8.912397 9.543017 44 H 5.409510 4.677525 8.122210 5.879553 5.194057 45 H 9.247314 9.497028 2.735799 10.612564 10.839272 46 H 7.328803 6.549591 2.671906 8.579544 7.910349 47 H 11.255652 11.132366 4.655717 12.617759 12.509728 48 H 9.760396 8.769750 4.633411 10.982070 10.094015 21 22 23 24 25 21 C 0.000000 22 C 6.833075 0.000000 23 C 4.757217 8.824511 0.000000 24 C 7.931763 2.537232 9.767525 0.000000 25 C 2.090774 7.697161 5.221144 8.159648 0.000000 26 C 9.010889 3.023516 11.071132 1.401224 9.319318 27 C 8.102469 3.767166 9.712541 1.400754 7.983419 28 C 10.087663 4.405483 12.173339 2.421829 10.193672 29 C 9.282694 4.948655 10.946961 2.421695 8.984008 30 C 10.209839 5.204329 12.116750 2.791926 10.040653 31 C 11.472173 6.618053 13.393441 4.229786 11.159486 32 H 4.771096 4.231455 4.836995 5.696835 5.925946 33 H 3.246627 3.812830 6.102420 4.688747 3.887861 34 H 2.643423 4.439643 5.188672 5.968373 4.134342 35 H 6.320387 4.867020 5.699180 4.856654 6.509847 36 H 5.985281 5.799257 4.305290 6.371463 6.461017 37 H 6.875971 4.680814 5.931486 5.329067 7.535964 38 H 3.771050 5.616645 5.062047 5.617543 3.252422 39 H 4.681625 7.215086 3.372758 7.352578 4.242360 40 H 4.580277 8.522346 2.162814 9.985532 5.830058 41 H 5.643382 9.387514 2.141176 9.780592 5.305399 42 H 1.081180 6.857516 4.880565 8.271317 3.151690 43 H 7.552031 1.079867 9.794868 2.942241 8.482066 44 H 3.134987 8.546594 5.755598 8.771762 1.080450 45 H 9.151869 2.727509 11.316538 2.161801 9.681914 46 H 7.461465 4.030429 8.801266 2.146218 7.227794 47 H 10.959759 5.069747 13.168208 3.406367 11.127397 48 H 9.615482 5.891030 11.098729 3.406496 9.092830 26 27 28 29 30 26 C 0.000000 27 C 2.416405 0.000000 28 C 1.385709 2.791313 0.000000 29 C 2.790470 1.386779 2.428155 0.000000 30 C 2.407529 2.408028 1.400186 1.399139 0.000000 31 C 3.721544 3.722676 2.455471 2.455474 1.437861 32 H 6.806858 6.149256 8.076175 7.528205 8.390518 33 H 5.785084 4.972162 6.885064 6.215652 7.069411 34 H 6.996561 6.438803 8.229363 7.759679 8.564845 35 H 6.180270 4.649073 7.118793 5.832341 6.968923 36 H 7.650767 6.338602 8.706173 7.573381 8.671618 37 H 6.464958 5.524464 7.556258 6.765077 7.686182 38 H 6.953417 5.264470 7.815831 6.353421 7.554055 39 H 8.742784 6.943379 9.628573 8.022385 9.307990 40 H 11.156240 10.229032 12.391610 11.560720 12.576175 41 H 11.161648 9.420847 12.093005 10.500103 11.791802 42 H 9.281266 8.602807 10.437785 9.837949 10.689897 43 H 2.916718 4.305373 4.248081 5.303829 5.278845 44 H 9.937665 8.451994 10.711039 9.343560 10.438456 45 H 1.084562 3.403864 2.134030 3.874910 3.386264 46 H 3.394082 1.083580 3.874806 2.149069 3.394968 47 H 2.149448 3.875388 1.084110 3.408710 2.156475 48 H 3.874647 2.150666 3.408603 1.084207 2.155026 31 32 33 34 35 31 C 0.000000 32 H 9.799423 0.000000 33 H 8.395044 3.330796 0.000000 34 H 9.943544 2.563958 1.782809 0.000000 35 H 8.216957 3.061722 4.264126 4.697633 0.000000 36 H 9.955193 2.504292 4.745713 4.523385 1.777707 37 H 8.997985 2.488883 4.908090 4.832398 1.774787 38 H 8.734324 4.038602 2.563216 3.505244 3.447660 39 H 10.464620 4.297579 4.512789 4.670103 3.444027 40 H 13.940965 4.520717 6.127626 4.696485 6.459387 41 H 12.941611 5.782789 6.577392 6.217740 5.488015 42 H 11.999013 4.679185 3.638083 2.535562 6.706022 43 H 6.620978 5.167901 4.627601 5.201260 5.929669 44 H 11.469095 6.866220 4.777206 5.186093 7.124204 45 H 4.587333 6.828937 5.986838 6.998375 6.639284 46 H 4.601620 5.586575 4.472561 5.941051 3.802840 47 H 2.673530 8.952832 7.778237 9.068406 8.135474 48 H 2.673041 8.063520 6.704089 8.301605 6.057859 36 37 38 39 40 36 H 0.000000 37 H 1.774220 0.000000 38 H 3.960798 4.799445 0.000000 39 H 3.087871 4.628088 2.395504 0.000000 40 H 4.982711 6.204816 5.991348 4.955608 0.000000 41 H 4.457397 6.227660 4.731072 2.502836 4.297046 42 H 6.206236 6.992179 4.581822 5.345605 4.209139 43 H 6.844014 5.658513 6.594337 8.269854 9.362951 44 H 7.147639 8.297162 3.770077 4.604549 6.605951 45 H 7.954684 6.669934 7.472162 9.246836 11.195323 46 H 5.517106 4.928151 4.347255 5.921670 9.466528 47 H 9.688774 8.464872 8.848839 10.688126 13.299713 48 H 7.825296 7.184686 6.448424 8.001171 11.900962 41 42 43 44 45 41 H 0.000000 42 H 6.127107 0.000000 43 H 10.429670 7.508165 0.000000 44 H 5.509942 4.167956 9.334638 0.000000 45 H 11.600275 9.300645 2.266167 10.379393 0.000000 46 H 8.398642 8.028236 4.774385 7.665393 4.294824 47 H 13.146302 11.263417 4.704369 11.654878 2.461850 48 H 10.444305 10.260813 6.324015 9.338382 4.959053 46 47 48 46 H 0.000000 47 H 4.958899 0.000000 48 H 2.485692 4.301024 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2893932 0.0617699 0.0598750 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3108.2205813042 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : TetraHydroFuran, Eps= 7.425700 Eps(inf)= 1.974025 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-44069.chk" B after Tr= -0.000429 -0.000142 0.000225 Rot= 1.000000 0.000005 0.000012 0.000010 Ang= 0.00 deg. ExpMin= 1.17D-01 ExpMax= 2.19D+04 ExpMxC= 3.30D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 1009 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 1009 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= 41403675. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 1316. Iteration 1 A*A^-1 deviation from orthogonality is 1.78D-15 for 3499 808. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 1316. Iteration 1 A^-1*A deviation from orthogonality is 2.67D-15 for 1623 869. EnCoef did 1 forward-backward iterations Error on total polarization charges = 0.00945 SCF Done: E(RM062X) = -1794.87981421 A.U. after 10 cycles NFock= 10 Conv=0.79D-08 -V/T= 2.0070 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000019885 -0.000011645 -0.000005820 2 9 0.000000046 -0.000003993 -0.000000814 3 9 -0.000001973 0.000001270 -0.000000092 4 8 0.000001945 0.000003845 0.000000716 5 7 0.000019721 0.000019962 0.000026124 6 7 -0.000001866 -0.000002611 0.000004349 7 7 -0.000005616 -0.000003270 0.000001258 8 7 -0.000002292 -0.000001252 0.000002850 9 7 0.020417812 0.005853609 -0.009561567 10 6 0.000004685 -0.000003760 -0.000004132 11 6 0.000003684 0.000000265 -0.000001618 12 6 -0.000000832 -0.000012826 -0.000007640 13 6 -0.000004121 0.000016646 0.000008586 14 6 0.000006308 0.000002197 -0.000001970 15 6 -0.000014183 -0.000015483 0.000020868 16 6 -0.000000506 0.000005279 0.000001278 17 6 0.000001755 -0.000010172 -0.000001340 18 6 -0.000004577 -0.000014373 0.000021567 19 6 -0.000000230 -0.000001354 -0.000000291 20 6 -0.000001121 0.000002661 0.000000813 21 6 -0.000009120 -0.000013555 -0.000008095 22 6 0.000003257 0.000018025 -0.000014992 23 6 0.000001507 0.000000187 0.000000323 24 6 0.000056171 0.000016479 -0.000028921 25 6 -0.000001690 -0.000000786 0.000004147 26 6 -0.000093512 -0.000023397 -0.000001672 27 6 -0.000059795 -0.000017706 0.000067929 28 6 0.000006958 0.000079614 -0.000239032 29 6 0.000211506 -0.000012629 0.000138749 30 6 -0.000510723 -0.000144767 0.000234036 31 6 -0.019980123 -0.005722782 0.009355059 32 1 -0.000012787 0.000000053 -0.000011914 33 1 -0.000000799 0.000000707 -0.000000488 34 1 0.000005473 -0.000004420 0.000001303 35 1 -0.000003444 0.000003800 -0.000003788 36 1 -0.000001286 -0.000002578 -0.000000967 37 1 0.000003946 0.000001948 -0.000004171 38 1 -0.000006577 -0.000001851 -0.000002919 39 1 -0.000000274 0.000003394 0.000001060 40 1 0.000000025 -0.000000610 -0.000000038 41 1 -0.000000543 0.000002338 0.000000499 42 1 0.000004439 0.000001548 0.000006903 43 1 0.000000565 -0.000004133 -0.000005008 44 1 -0.000000433 0.000001163 0.000005861 45 1 -0.000010281 -0.000007309 0.000003462 46 1 -0.000007793 -0.000001287 0.000004949 47 1 0.000006030 -0.000002160 0.000000725 48 1 0.000000552 0.000005717 -0.000006125 ------------------------------------------------------------------- Cartesian Forces: Max 0.020417812 RMS 0.002716387 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.023292656 RMS 0.001445025 Search for a local minimum. Step number 158 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 63 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 -1 0 0 0 -1 0 0 -1 0 -1 Use linear search instead of GDIIS. Skip linear search -- no minimum in search direction. Steepest descent instead of Quadratic search. Steepest descent step scaled to max of 0.05000. Iteration 1 RMS(Cart)= 0.00313691 RMS(Int)= 0.00000013 Iteration 2 RMS(Cart)= 0.00000036 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29789 -0.00001 0.00000 -0.00003 -0.00003 3.29787 R2 3.24211 0.00002 0.00000 0.00005 0.00005 3.24215 R3 2.55464 -0.00000 0.00000 -0.00000 -0.00000 2.55464 R4 2.53213 0.00000 0.00000 0.00000 0.00000 2.53214 R5 2.65868 0.00000 0.00000 0.00000 0.00000 2.65868 R6 1.83934 -0.00000 0.00000 -0.00000 -0.00000 1.83934 R7 2.54913 -0.00000 0.00000 -0.00000 -0.00000 2.54913 R8 2.74124 0.00000 0.00000 0.00001 0.00001 2.74124 R9 2.53555 -0.00000 0.00000 -0.00000 -0.00000 2.53555 R10 2.44879 0.00001 0.00000 0.00003 0.00003 2.44882 R11 2.60880 0.00001 0.00000 0.00002 0.00002 2.60883 R12 2.49834 0.00000 0.00000 0.00000 0.00000 2.49834 R13 2.49886 0.00000 0.00000 0.00000 0.00000 2.49887 R14 2.56131 -0.00000 0.00000 -0.00000 -0.00000 2.56131 R15 2.17104 0.02329 0.00000 0.05000 0.05000 2.22104 R16 2.93983 0.00000 0.00000 0.00000 0.00000 2.93984 R17 2.92471 -0.00000 0.00000 -0.00000 -0.00000 2.92471 R18 2.89469 0.00000 0.00000 0.00000 0.00000 2.89469 R19 2.89269 -0.00000 0.00000 -0.00000 -0.00000 2.89268 R20 2.84857 0.00000 0.00000 0.00001 0.00001 2.84857 R21 2.06948 0.00000 0.00000 0.00000 0.00000 2.06948 R22 2.06506 -0.00000 0.00000 -0.00000 -0.00000 2.06506 R23 2.05967 -0.00000 0.00000 -0.00000 -0.00000 2.05967 R24 2.63333 0.00000 0.00000 0.00000 0.00000 2.63333 R25 2.63704 -0.00000 0.00000 -0.00000 -0.00000 2.63704 R26 2.06065 -0.00000 0.00000 -0.00000 -0.00000 2.06065 R27 2.06426 0.00000 0.00000 0.00000 0.00000 2.06427 R28 2.06364 0.00000 0.00000 0.00000 0.00000 2.06364 R29 2.61507 0.00000 0.00000 0.00000 0.00000 2.61507 R30 2.63055 0.00000 0.00000 0.00000 0.00000 2.63055 R31 2.04781 0.00000 0.00000 0.00000 0.00000 2.04781 R32 2.58574 -0.00001 0.00000 -0.00002 -0.00002 2.58573 R33 2.78746 0.00004 0.00000 0.00010 0.00010 2.78756 R34 2.62053 -0.00000 0.00000 -0.00000 -0.00000 2.62053 R35 2.04592 0.00000 0.00000 0.00000 0.00000 2.04592 R36 2.61807 -0.00000 0.00000 -0.00000 -0.00000 2.61807 R37 2.04693 0.00000 0.00000 0.00000 0.00000 2.04693 R38 2.04313 -0.00000 0.00000 -0.00000 -0.00000 2.04313 R39 2.04065 -0.00000 0.00000 -0.00001 -0.00001 2.04065 R40 2.64793 -0.00007 0.00000 -0.00015 -0.00015 2.64778 R41 2.64704 -0.00007 0.00000 -0.00015 -0.00015 2.64689 R42 2.04175 0.00000 0.00000 0.00000 0.00000 2.04175 R43 2.61861 0.00009 0.00000 0.00019 0.00019 2.61880 R44 2.04952 0.00001 0.00000 0.00002 0.00002 2.04954 R45 2.62063 0.00009 0.00000 0.00019 0.00019 2.62082 R46 2.04767 0.00000 0.00000 0.00001 0.00001 2.04768 R47 2.64597 -0.00017 0.00000 -0.00037 -0.00037 2.64560 R48 2.04867 0.00001 0.00000 0.00001 0.00001 2.04868 R49 2.64399 -0.00018 0.00000 -0.00038 -0.00038 2.64361 R50 2.04885 0.00001 0.00000 0.00001 0.00001 2.04887 R51 2.71716 0.00050 0.00000 0.00107 0.00107 2.71824 A1 1.56070 -0.00000 0.00000 -0.00001 -0.00001 1.56069 A2 1.87643 -0.00000 0.00000 -0.00000 -0.00000 1.87643 A3 2.09762 0.00000 0.00000 0.00000 0.00000 2.09762 A4 1.91307 -0.00000 0.00000 -0.00000 -0.00000 1.91306 A5 2.26404 -0.00000 0.00000 -0.00000 -0.00000 2.26404 A6 1.95075 0.00001 0.00000 0.00003 0.00003 1.95078 A7 1.79293 0.00000 0.00000 0.00000 0.00000 1.79293 A8 1.79177 -0.00000 0.00000 -0.00000 -0.00000 1.79177 A9 1.87138 0.00000 0.00000 0.00000 0.00000 1.87139 A10 1.90146 0.00000 0.00000 0.00000 0.00000 1.90146 A11 1.92968 -0.00000 0.00000 -0.00000 -0.00000 1.92968 A12 1.92139 -0.00000 0.00000 -0.00000 -0.00000 1.92139 A13 1.91070 0.00000 0.00000 0.00000 0.00000 1.91070 A14 1.92841 0.00000 0.00000 0.00000 0.00000 1.92841 A15 1.94036 -0.00000 0.00000 -0.00000 -0.00000 1.94036 A16 1.94836 0.00000 0.00000 0.00000 0.00000 1.94836 A17 1.85794 -0.00000 0.00000 -0.00000 -0.00000 1.85794 A18 1.92054 0.00000 0.00000 0.00000 0.00000 1.92054 A19 1.91221 -0.00000 0.00000 -0.00000 -0.00000 1.91221 A20 1.88230 -0.00000 0.00000 -0.00000 -0.00000 1.88230 A21 1.92776 0.00000 0.00000 0.00000 0.00000 1.92776 A22 1.89945 0.00000 0.00000 0.00000 0.00000 1.89945 A23 1.87787 -0.00000 0.00000 -0.00000 -0.00000 1.87787 A24 1.89341 -0.00000 0.00000 -0.00000 -0.00000 1.89341 A25 1.95312 -0.00000 0.00000 -0.00000 -0.00000 1.95312 A26 1.91163 -0.00000 0.00000 -0.00000 -0.00000 1.91163 A27 2.13272 0.00000 0.00000 0.00000 0.00000 2.13272 A28 2.11511 -0.00000 0.00000 -0.00000 -0.00000 2.11511 A29 2.03535 -0.00000 0.00000 -0.00000 -0.00000 2.03535 A30 1.91672 -0.00000 0.00000 -0.00000 -0.00000 1.91672 A31 1.92916 0.00000 0.00000 0.00000 0.00000 1.92916 A32 1.91893 -0.00000 0.00000 -0.00000 -0.00000 1.91892 A33 1.90343 -0.00000 0.00000 -0.00000 -0.00000 1.90343 A34 1.89925 0.00000 0.00000 0.00000 0.00000 1.89925 A35 1.89592 -0.00000 0.00000 -0.00000 -0.00000 1.89592 A36 1.98865 -0.00000 0.00000 -0.00001 -0.00001 1.98864 A37 2.11413 0.00000 0.00000 0.00000 0.00000 2.11413 A38 2.18040 0.00000 0.00000 0.00001 0.00001 2.18041 A39 2.07461 0.00000 0.00000 0.00000 0.00000 2.07461 A40 2.04853 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2.10987 A59 2.25185 -0.00001 0.00000 -0.00002 -0.00002 2.25184 A60 2.06681 0.00000 0.00000 0.00000 0.00000 2.06681 A61 2.08225 0.00000 0.00000 0.00000 0.00000 2.08225 A62 2.13413 -0.00000 0.00000 -0.00000 -0.00000 2.13413 A63 2.11849 0.00002 0.00000 0.00004 0.00004 2.11853 A64 2.08474 0.00003 0.00000 0.00007 0.00007 2.08481 A65 2.07995 -0.00005 0.00000 -0.00011 -0.00011 2.07985 A66 2.00136 -0.00000 0.00000 -0.00000 -0.00000 2.00136 A67 2.12467 0.00000 0.00000 0.00000 0.00000 2.12467 A68 2.15715 -0.00000 0.00000 -0.00000 -0.00000 2.15715 A69 2.10632 -0.00001 0.00000 -0.00001 -0.00001 2.10630 A70 2.09971 -0.00001 0.00000 -0.00002 -0.00002 2.09969 A71 2.07709 0.00001 0.00000 0.00003 0.00003 2.07712 A72 2.10537 -0.00001 0.00000 -0.00001 -0.00001 2.10535 A73 2.07629 -0.00001 0.00000 -0.00001 -0.00001 2.07628 A74 2.10152 0.00001 0.00000 0.00003 0.00003 2.10155 A75 2.08704 0.00005 0.00000 0.00011 0.00011 2.08715 A76 2.10302 -0.00003 0.00000 -0.00005 -0.00005 2.10296 A77 2.09311 -0.00003 0.00000 -0.00006 -0.00006 2.09305 A78 2.08773 0.00005 0.00000 0.00011 0.00011 2.08784 A79 2.10331 -0.00003 0.00000 -0.00005 -0.00005 2.10325 A80 2.09215 -0.00003 0.00000 -0.00006 -0.00006 2.09209 A81 2.09994 -0.00004 0.00000 -0.00009 -0.00009 2.09985 A82 2.09099 0.00002 0.00000 0.00005 0.00005 2.09103 A83 2.09226 0.00002 0.00000 0.00004 0.00004 2.09230 A84 3.14138 0.00000 0.00000 0.00000 0.00000 3.14138 A85 3.14155 0.00000 0.00000 0.00000 0.00000 3.14155 D1 0.00635 0.00000 0.00000 0.00000 0.00000 0.00636 D2 -3.13711 0.00000 0.00000 0.00000 0.00000 -3.13710 D3 -0.00627 -0.00000 0.00000 -0.00000 -0.00000 -0.00627 D4 3.12704 -0.00000 0.00000 -0.00000 -0.00000 3.12704 D5 -2.89433 -0.00000 0.00000 -0.00001 -0.00001 -2.89434 D6 -0.81536 -0.00001 0.00000 -0.00001 -0.00001 -0.81537 D7 1.30702 -0.00000 0.00000 -0.00001 -0.00001 1.30701 D8 3.02955 -0.00001 0.00000 -0.00001 -0.00001 3.02954 D9 0.01423 0.00000 0.00000 0.00000 0.00000 0.01423 D10 -1.02139 0.00001 0.00000 0.00001 0.00001 -1.02138 D11 1.05542 0.00001 0.00000 0.00001 0.00001 1.05543 D12 3.12533 0.00001 0.00000 0.00001 0.00001 3.12534 D13 1.96536 -0.00000 0.00000 -0.00001 -0.00001 1.96535 D14 -2.24102 -0.00000 0.00000 -0.00001 -0.00001 -2.24103 D15 -0.17111 -0.00000 0.00000 -0.00001 -0.00001 -0.17112 D16 -0.02007 -0.00000 0.00000 -0.00000 -0.00000 -0.02007 D17 3.12799 0.00000 0.00000 0.00000 0.00000 3.12799 D18 -3.01966 0.00001 0.00000 0.00001 0.00001 -3.01965 D19 0.12840 0.00001 0.00000 0.00002 0.00002 0.12842 D20 -0.00449 0.00000 0.00000 0.00000 0.00000 -0.00449 D21 3.13906 -0.00000 0.00000 -0.00000 -0.00000 3.13905 D22 -0.00056 -0.00000 0.00000 -0.00000 -0.00000 -0.00056 D23 -3.13527 0.00000 0.00000 0.00000 0.00000 -3.13527 D24 -0.00420 -0.00000 0.00000 -0.00000 -0.00000 -0.00420 D25 3.13209 -0.00000 0.00000 -0.00000 -0.00000 3.13209 D26 0.01615 0.00000 0.00000 0.00000 0.00000 0.01615 D27 -3.13228 -0.00000 0.00000 -0.00000 -0.00000 -3.13228 D28 -0.00732 -0.00000 0.00000 -0.00000 -0.00000 -0.00732 D29 3.13969 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1.25934 D48 -3.04176 0.00001 0.00000 0.00001 0.00001 -3.04174 D49 0.10127 0.00001 0.00000 0.00002 0.00002 0.10128 D50 1.18352 0.00000 0.00000 0.00001 0.00001 1.18353 D51 -1.95664 0.00001 0.00000 0.00001 0.00001 -1.95663 D52 -0.93536 0.00001 0.00000 0.00001 0.00001 -0.93535 D53 2.20767 0.00001 0.00000 0.00002 0.00002 2.20768 D54 1.10747 -0.00000 0.00000 -0.00000 -0.00000 1.10747 D55 -0.99343 -0.00000 0.00000 -0.00000 -0.00000 -0.99344 D56 -3.08642 -0.00000 0.00000 -0.00000 -0.00000 -3.08643 D57 -1.06026 -0.00000 0.00000 -0.00001 -0.00001 -1.06027 D58 3.12202 -0.00000 0.00000 -0.00001 -0.00001 3.12201 D59 1.02903 -0.00000 0.00000 -0.00001 -0.00001 1.02903 D60 -3.12696 -0.00000 0.00000 -0.00001 -0.00001 -3.12696 D61 1.05532 -0.00000 0.00000 -0.00001 -0.00001 1.05532 D62 -1.03767 -0.00000 0.00000 -0.00001 -0.00001 -1.03767 D63 1.85893 0.00000 0.00000 0.00001 0.00001 1.85894 D64 -1.28475 0.00001 0.00000 0.00001 0.00001 -1.28473 D65 -2.26116 0.00000 0.00000 0.00001 0.00001 -2.26115 D66 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0.00000 0.00000 -0.00740 D85 0.00529 0.00000 0.00000 0.00000 0.00000 0.00529 D86 -3.12715 0.00000 0.00000 0.00000 0.00000 -3.12715 D87 3.13942 -0.00000 0.00000 -0.00000 -0.00000 3.13941 D88 0.00697 -0.00000 0.00000 -0.00000 -0.00000 0.00696 D89 -2.96481 0.00001 0.00000 0.00002 0.00002 -2.96479 D90 0.17681 0.00001 0.00000 0.00003 0.00003 0.17684 D91 0.18453 0.00001 0.00000 0.00003 0.00003 0.18456 D92 -2.95703 0.00002 0.00000 0.00003 0.00003 -2.95700 D93 3.14090 -0.00000 0.00000 -0.00000 -0.00000 3.14090 D94 -0.00131 0.00000 0.00000 0.00000 0.00000 -0.00131 D95 -0.00253 0.00000 0.00000 0.00000 0.00000 -0.00253 D96 3.13845 0.00000 0.00000 0.00000 0.00000 3.13845 D97 3.14017 -0.00000 0.00000 -0.00000 -0.00000 3.14017 D98 -0.00080 -0.00000 0.00000 -0.00000 -0.00000 -0.00080 D99 -0.00170 -0.00000 0.00000 -0.00000 -0.00000 -0.00170 D100 3.14051 -0.00000 0.00000 -0.00000 -0.00000 3.14051 D101 -3.13366 0.00000 0.00000 0.00000 0.00000 -3.13366 D102 0.02079 0.00000 0.00000 0.00000 0.00000 0.02079 D103 0.00790 0.00000 0.00000 0.00000 0.00000 0.00790 D104 -3.12084 0.00000 0.00000 0.00000 0.00000 -3.12084 D105 3.13527 -0.00000 0.00000 -0.00000 -0.00000 3.13527 D106 -0.00366 -0.00000 0.00000 -0.00000 -0.00000 -0.00366 D107 -0.00629 -0.00000 0.00000 -0.00000 -0.00000 -0.00629 D108 3.13796 0.00000 0.00000 0.00000 0.00000 3.13797 D109 -0.00424 0.00000 0.00000 0.00000 0.00000 -0.00424 D110 -3.13946 0.00000 0.00000 0.00000 0.00000 -3.13946 D111 3.12466 -0.00000 0.00000 -0.00000 -0.00000 3.12466 D112 -0.01056 0.00000 0.00000 0.00000 0.00000 -0.01056 D113 0.00107 0.00000 0.00000 0.00000 0.00000 0.00107 D114 -3.13896 0.00000 0.00000 0.00000 0.00000 -3.13896 D115 3.13996 -0.00000 0.00000 -0.00000 -0.00000 3.13996 D116 -0.00007 -0.00000 0.00000 -0.00000 -0.00000 -0.00007 D117 -0.00110 -0.00000 0.00000 -0.00000 -0.00000 -0.00110 D118 -3.13964 -0.00000 0.00000 -0.00000 -0.00000 -3.13964 D119 3.13416 -0.00000 0.00000 -0.00000 -0.00000 3.13416 D120 -0.00438 -0.00000 0.00000 -0.00000 -0.00000 -0.00438 D121 0.00268 -0.00000 0.00000 -0.00000 -0.00000 0.00268 D122 3.14121 -0.00000 0.00000 -0.00000 -0.00000 3.14121 D123 -3.14047 -0.00000 0.00000 -0.00000 -0.00000 -3.14047 D124 -0.00193 -0.00000 0.00000 -0.00000 -0.00000 -0.00193 Item Value Threshold Converged? Maximum Force 0.023293 0.000002 NO RMS Force 0.001445 0.000001 NO Maximum Displacement 0.044391 0.000006 NO RMS Displacement 0.003137 0.000004 NO Predicted change in Energy=-7.325345D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.754378 -1.550885 2.613339 2 9 0 -3.556112 -0.923575 1.740816 3 9 0 -6.939158 -0.986015 -1.491043 4 8 0 -0.784082 0.306895 -1.221962 5 7 0 -2.202677 2.003433 0.786689 6 7 0 1.568319 -1.038661 0.239456 7 7 0 -1.992591 2.743445 -0.321414 8 7 0 -3.827870 3.466185 0.769524 9 7 0 8.710011 0.783228 -1.739766 10 6 0 -1.506857 -0.179924 -0.117422 11 6 0 -0.867966 -1.539109 0.288311 12 6 0 -1.387138 0.832403 1.047143 13 6 0 -2.976697 -0.397458 -0.489817 14 6 0 -0.780865 -2.488519 -0.909273 15 6 0 0.497398 -1.351131 0.898805 16 6 0 -3.935154 -0.763763 0.453064 17 6 0 -3.420707 -0.237645 -1.803066 18 6 0 2.667326 -0.932916 1.068230 19 6 0 -5.270575 -0.967636 0.152919 20 6 0 -4.752448 -0.433221 -2.157967 21 6 0 -3.305890 2.437075 1.415327 22 6 0 2.413076 -1.172896 2.391118 23 6 0 -5.652621 -0.794930 -1.168903 24 6 0 3.972148 -0.574619 0.480846 25 6 0 -2.990989 3.609395 -0.286977 26 6 0 5.155309 -0.656264 1.226946 27 6 0 4.033005 -0.143339 -0.850390 28 6 0 6.372232 -0.307087 0.663350 29 6 0 5.245750 0.206759 -1.424944 30 6 0 6.418792 0.126703 -0.666926 31 6 0 7.679661 0.488019 -1.257466 32 1 0 -1.520843 -1.972660 1.053211 33 1 0 -0.342437 1.141748 1.131279 34 1 0 -1.717759 0.404525 1.993484 35 1 0 -0.119759 -2.067613 -1.667466 36 1 0 -1.769663 -2.646138 -1.345955 37 1 0 -0.382160 -3.454055 -0.590994 38 1 0 -1.022232 1.243477 -1.338058 39 1 0 -2.694717 0.038724 -2.558624 40 1 0 -5.981070 -1.247649 0.920338 41 1 0 -5.094378 -0.310163 -3.178380 42 1 0 -3.675235 1.981934 2.323832 43 1 0 3.091796 -1.141709 3.230447 44 1 0 -3.111770 4.367988 -1.046793 45 1 0 5.132053 -1.006196 2.253249 46 1 0 3.116425 -0.084688 -1.425364 47 1 0 7.286058 -0.373322 1.242872 48 1 0 5.290280 0.542664 -2.454849 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.442425 0.000000 3 F 8.738165 4.679082 0.000000 4 O 4.530755 4.239842 6.295155 0.000000 5 N 4.971318 3.362963 6.046413 2.987530 0.000000 6 N 2.561287 5.341078 8.681852 3.078969 4.875880 7 N 5.882167 4.488254 6.304398 2.865006 1.348942 8 N 7.040430 4.504138 5.883227 4.817861 2.186594 9 N 9.364279 12.864113 15.750828 9.520127 11.267593 10 C 3.801286 2.864526 5.660963 1.406914 2.463459 11 C 2.835118 3.116855 6.350700 2.386565 3.818303 12 C 3.566388 2.875603 6.369769 2.405967 1.450604 13 C 4.988075 2.363947 4.129158 2.416550 2.827163 14 C 3.955367 4.144154 6.365575 2.812850 5.007541 15 C 1.745156 4.162059 7.819658 2.981425 4.307676 16 C 5.222840 1.351857 3.585106 3.725758 3.281791 17 C 6.217763 3.612193 3.610667 2.754269 3.634949 18 C 2.535473 6.259684 9.941691 4.323694 5.693711 19 C 6.534057 2.337250 2.342460 4.862442 4.317512 20 C 7.371545 4.107576 2.352035 4.143888 4.594520 21 C 5.815913 3.385635 5.776259 4.225220 1.341757 22 C 1.715674 6.009680 10.127703 5.046380 5.828244 23 C 7.478399 3.588644 1.339950 4.991944 4.853585 24 C 3.981792 7.640941 11.095683 5.128191 6.698384 25 C 7.004863 4.997912 6.177023 4.080582 2.086458 26 C 4.700067 8.730657 12.400497 6.496244 7.836311 27 C 4.972726 8.057159 11.023107 4.852329 6.795027 28 C 6.075342 10.005649 13.501683 7.425914 8.881598 29 C 6.290426 9.421914 12.243326 6.034078 7.974862 30 C 6.757220 10.314990 13.429524 7.226474 8.942306 31 C 8.191447 11.714302 14.694802 8.465755 10.204688 32 H 2.790793 2.390753 6.066698 3.303877 4.042925 33 H 3.263400 3.868437 7.410849 2.535701 2.078879 34 H 3.212368 2.281937 6.429505 3.349683 2.061069 35 H 4.399593 4.973302 6.906893 2.505610 5.189878 36 H 4.821449 3.960654 5.431458 3.115629 5.133632 37 H 3.896348 4.681308 7.063677 3.834633 5.915782 38 H 5.155419 4.538295 6.324875 0.973334 2.546671 39 H 6.416566 4.489232 4.495008 2.347149 3.910665 40 H 6.951580 2.580432 2.607900 5.832216 4.986346 41 H 8.324143 5.190475 2.589806 4.773572 5.425536 42 H 5.673279 2.965819 5.832254 4.872081 2.128778 43 H 2.451891 6.816250 11.087684 6.078226 6.625354 44 H 7.960950 5.997404 6.596333 4.684154 3.127176 45 H 4.426104 8.703656 12.638602 6.985839 8.062687 46 H 4.903073 7.433113 10.096110 3.925387 6.127501 47 H 6.776996 10.867537 14.498498 8.465533 9.792505 48 H 7.116452 9.900106 12.362238 6.202698 8.293721 6 7 8 9 10 6 N 0.000000 7 N 5.224842 0.000000 8 N 7.049360 2.254052 0.000000 9 N 7.631538 10.972687 13.064964 0.000000 10 C 3.212709 2.970461 4.412244 10.389613 0.000000 11 C 2.487632 4.469543 5.834858 10.062007 1.555694 12 C 3.589980 2.427262 3.601536 10.474813 1.547692 13 C 4.647596 3.295770 4.151888 11.812517 1.531806 14 C 2.990039 5.402527 6.896456 10.073271 2.546311 15 C 1.295858 4.945152 6.475430 8.886200 2.534064 16 C 5.514472 4.083365 4.243126 12.926789 2.561824 17 C 5.450128 3.622389 4.527953 12.173763 2.550990 18 C 1.380531 6.096028 7.850407 6.880700 4.404154 19 C 6.839809 4.974162 4.703230 14.216349 3.854756 20 C 6.787215 4.591399 4.962904 13.523774 3.842115 21 C 6.100928 2.198837 1.322343 12.532826 3.526262 22 C 2.315444 6.488871 7.943554 7.780875 4.758638 23 C 7.361036 5.160829 5.024373 14.460348 4.321018 24 C 2.460081 6.872501 8.789296 5.405758 5.525686 25 C 6.532139 1.322065 1.355387 12.124819 4.073124 26 C 3.740035 8.065228 9.894510 4.848652 6.813125 27 C 2.839726 6.702324 8.800350 4.850145 5.588260 28 C 4.877753 8.958000 10.876164 3.525474 7.918701 29 C 4.224310 7.748943 9.887878 3.525981 6.888892 30 C 5.070177 8.815785 10.872425 2.613752 7.950590 31 C 6.474568 9.975750 12.058252 1.175323 9.281054 32 H 3.328283 4.934955 5.914718 10.957464 2.141139 33 H 3.033236 2.720066 4.205012 9.503592 2.159154 34 H 3.994709 3.302246 3.914640 11.082371 2.200450 35 H 2.746762 5.335319 7.093091 9.278867 2.808923 36 H 4.029842 5.490627 6.787633 11.033549 2.767773 37 H 3.213743 6.408991 7.849437 10.096624 3.494159 38 H 3.795742 2.055496 4.153786 9.751398 1.936720 39 H 5.211860 3.579609 4.909999 11.458300 2.723653 40 H 7.582911 5.777434 5.184520 15.067464 4.715460 41 H 7.523553 5.206521 5.608101 13.922151 4.717705 42 H 6.400271 3.226223 2.154570 13.089845 3.916020 43 H 3.358218 7.318547 8.670099 7.744207 5.768957 44 H 7.265640 2.101875 2.150595 12.372762 4.911516 45 H 4.093485 8.452765 10.123431 5.652255 7.097741 46 H 2.465426 5.942986 8.102436 5.669245 4.805676 47 H 5.843121 9.912343 11.767977 3.501626 8.899615 48 H 4.859307 7.901593 10.103674 3.501968 7.224041 11 12 13 14 15 11 C 0.000000 12 C 2.543508 0.000000 13 C 2.521031 2.530120 0.000000 14 C 1.530743 3.901750 3.061071 0.000000 15 C 1.507401 2.888131 3.860972 2.489329 0.000000 16 C 3.167956 3.064810 1.393500 3.844513 4.493462 17 C 3.547415 3.661161 1.395460 3.582466 4.887894 18 C 3.670699 4.422157 5.879560 4.268541 2.216347 19 C 4.441608 4.372740 2.449507 4.857863 5.828630 20 C 4.721914 4.816623 2.436657 4.642947 6.143884 21 C 4.798300 2.528269 3.431111 6.003415 5.392801 22 C 3.914223 4.502123 6.160418 4.777521 2.434869 23 C 5.056698 5.074783 2.789213 5.164267 6.512105 24 C 4.939029 5.569770 7.018548 5.309103 3.584905 25 C 5.598685 3.473313 4.012010 6.515862 6.179138 26 C 6.159569 6.712083 8.315274 6.569532 4.720874 27 C 5.221525 5.825002 7.023569 5.355061 4.125404 28 C 7.353842 7.851977 9.420215 7.641897 5.971527 29 C 6.584892 7.106183 8.297480 6.621973 5.511231 30 C 7.535532 8.023003 9.411766 7.663757 6.300667 31 C 8.919674 9.361445 10.720603 8.975607 7.721196 32 H 1.095120 2.808254 2.642292 2.159866 2.117413 33 H 2.858981 1.092782 3.454915 4.187471 2.640798 34 H 2.721668 1.089931 2.897393 4.203983 3.031100 35 H 2.159674 4.169585 3.512602 1.090450 2.734955 36 H 2.170114 4.239515 2.691926 1.092362 3.443190 37 H 2.162454 4.697574 4.010567 1.092029 2.723126 38 H 3.226710 2.447718 2.689259 3.764294 3.747642 39 H 3.732508 3.916790 2.133010 3.573534 4.906640 40 H 5.160256 5.044493 3.426020 5.650607 6.479330 41 H 5.602751 5.736213 3.423531 5.338584 6.998216 42 H 4.941847 2.861249 3.750477 6.230192 5.527286 43 H 4.949121 5.359550 7.156877 5.826550 3.494468 44 H 6.458402 4.456376 4.799786 7.243184 7.037028 45 H 6.336024 6.880042 8.581772 6.867418 4.840818 46 H 4.574646 5.218852 6.172456 4.607996 3.723565 47 H 8.292065 8.758790 10.408023 8.612841 6.867342 48 H 7.055685 7.545581 8.549157 6.959574 6.148591 16 17 18 19 20 16 C 0.000000 17 C 2.373095 0.000000 18 C 6.633233 6.766970 0.000000 19 C 1.383835 2.789405 7.990574 0.000000 20 C 2.755851 1.392027 8.106238 2.427808 0.000000 21 C 3.401071 4.186330 6.867069 4.128646 4.806200 22 C 6.650072 7.245612 1.368308 8.005632 8.519744 23 C 2.362508 2.386246 8.616572 1.386723 1.385421 24 C 7.909612 7.744940 1.475112 9.256884 9.116024 25 C 4.534712 4.157271 7.381443 5.132176 4.790208 26 C 9.123977 9.105177 2.508343 10.485682 10.472394 27 C 8.097868 7.514939 2.483870 9.393758 8.886955 28 C 10.319640 10.098994 3.779142 11.672695 11.477554 29 C 9.421136 8.686077 3.763382 10.698688 10.045439 30 C 10.452344 9.911574 4.266972 11.769070 11.284207 31 C 11.806642 11.137434 5.705385 13.107888 12.498677 32 H 2.765955 3.844227 4.315328 3.985108 4.808827 33 H 4.122931 4.470890 3.656074 5.449150 5.722576 34 H 2.941875 4.210250 4.676945 4.230012 5.210154 35 H 4.555646 3.776695 4.066868 5.572670 4.936966 36 H 3.386614 2.955628 5.333881 4.161776 3.801760 37 H 4.577281 4.587721 4.290517 5.534644 5.538977 38 H 3.965128 2.857033 4.913221 5.016019 4.171100 39 H 3.354539 1.083655 6.545965 3.873018 2.148840 40 H 2.153663 3.872015 8.655385 1.082655 3.413030 41 H 3.838873 2.167470 8.869362 3.400129 1.083191 42 H 3.332594 4.692824 7.092317 3.994738 5.203834 43 H 7.565363 8.280476 2.213358 8.912391 9.543015 44 H 5.409473 4.677526 8.122244 5.879510 5.194049 45 H 9.247361 9.497056 2.735785 10.612612 10.839303 46 H 7.329010 6.549820 2.671926 8.579763 7.910584 47 H 11.255746 11.132428 4.655784 12.617853 12.509793 48 H 9.760703 8.770119 4.633498 10.982400 10.094398 21 22 23 24 25 21 C 0.000000 22 C 6.833055 0.000000 23 C 4.757231 8.824515 0.000000 24 C 7.931796 2.537278 9.767619 0.000000 25 C 2.090774 7.697169 5.221126 8.159706 0.000000 26 C 9.010889 3.023582 11.071163 1.401143 9.319333 27 C 8.102555 3.767165 9.712742 1.400676 7.983542 28 C 10.087713 4.405647 12.173423 2.421835 10.193717 29 C 9.282887 4.948719 10.947302 2.421704 8.984251 30 C 10.209948 5.204455 12.116946 2.792007 10.040791 31 C 11.472793 6.618740 13.394160 4.230435 11.160090 32 H 4.771088 4.231469 4.836985 5.696934 5.925941 33 H 3.246631 3.812823 6.102427 4.688776 3.887873 34 H 2.643423 4.439613 5.188692 5.968403 4.134345 35 H 6.320384 4.867019 5.699197 4.856745 6.509849 36 H 5.985292 5.799263 4.305309 6.371560 6.461019 37 H 6.875969 4.680815 5.931499 5.329164 7.535964 38 H 3.771061 5.616667 5.062037 5.617625 3.252437 39 H 4.681656 7.215089 3.372758 7.352663 4.242387 40 H 4.580261 8.522351 2.162814 9.985623 5.830015 41 H 5.643417 9.387518 2.141175 9.780683 5.305412 42 H 1.081180 6.857478 4.880597 8.271337 3.151689 43 H 7.552003 1.079864 9.794864 2.942264 8.482071 44 H 3.134987 8.546610 5.755568 8.771826 1.080450 45 H 9.151892 2.727569 11.316578 2.161724 9.681954 46 H 7.461564 4.030438 8.801498 2.146143 7.227909 47 H 10.959810 5.069885 13.168288 3.406348 11.127451 48 H 9.615674 5.891082 11.099094 3.406479 9.093070 26 27 28 29 30 26 C 0.000000 27 C 2.416191 0.000000 28 C 1.385809 2.791094 0.000000 29 C 2.790252 1.386878 2.427750 0.000000 30 C 2.407524 2.408020 1.399991 1.398939 0.000000 31 C 3.722101 3.723228 2.455829 2.455826 1.438429 32 H 6.806914 6.149417 8.076308 7.528472 8.390709 33 H 5.785085 4.972218 6.885119 6.215811 7.069517 34 H 6.996564 6.438870 8.229435 7.759846 8.564953 35 H 6.180281 4.649289 7.118855 5.832689 6.969128 36 H 7.650794 6.338812 8.706257 7.573722 8.671823 37 H 6.464990 5.524654 7.556361 6.765382 7.686386 38 H 6.953436 5.264646 7.815880 6.353733 7.554233 39 H 8.742794 6.943591 9.628617 8.022747 9.308185 40 H 11.156284 10.229207 12.391722 11.561017 12.576360 41 H 11.161665 9.421067 12.093058 10.500476 11.792003 42 H 9.281258 8.602873 10.437835 9.838116 10.689990 43 H 2.916807 4.305328 4.248275 5.303824 5.278947 44 H 9.937685 8.452127 10.711078 9.343819 10.438602 45 H 1.084570 3.403675 2.134145 3.874699 3.386233 46 H 3.393890 1.083584 3.874592 2.149178 3.394929 47 H 2.149511 3.875176 1.084117 3.408312 2.156270 48 H 3.874436 2.150728 3.408205 1.084214 2.154816 31 32 33 34 35 31 C 0.000000 32 H 9.800175 0.000000 33 H 8.395684 3.330807 0.000000 34 H 9.944201 2.563961 1.782808 0.000000 35 H 8.217683 3.061721 4.264101 4.697619 0.000000 36 H 9.955927 2.504292 4.745708 4.523394 1.777707 37 H 8.998727 2.488884 4.908076 4.832390 1.774787 38 H 8.734996 4.038603 2.563220 3.505248 3.447649 39 H 10.465304 4.297557 4.512789 4.670111 3.444013 40 H 13.941698 4.520721 6.127634 4.696503 6.459415 41 H 12.942298 5.782769 6.577398 6.217758 5.488017 42 H 11.999630 4.679177 3.638081 2.535559 6.706019 43 H 6.621622 5.167908 4.627595 5.201224 5.929666 44 H 11.469678 6.866213 4.777220 5.186095 7.124207 45 H 4.587821 6.828995 5.986862 6.998395 6.639288 46 H 4.602098 5.586772 4.472616 5.941143 3.803090 47 H 2.673672 8.952952 7.778291 9.068471 8.135528 48 H 2.673173 8.063791 6.704231 8.301768 6.058221 36 37 38 39 40 36 H 0.000000 37 H 1.774221 0.000000 38 H 3.960785 4.799438 0.000000 39 H 3.087843 4.628066 2.395499 0.000000 40 H 4.982751 6.204849 5.991338 4.955608 0.000000 41 H 4.457387 6.227651 4.731063 2.502837 4.297045 42 H 6.206254 6.992177 4.581831 5.345638 4.209142 43 H 6.844015 5.658509 6.594359 8.269855 9.362944 44 H 7.147637 8.297162 3.770089 4.604573 6.605897 45 H 7.954707 6.669953 7.472198 9.246854 11.195376 46 H 5.517353 4.928378 4.347427 5.921898 9.466742 47 H 9.688848 8.464959 8.848893 10.688172 13.299817 48 H 7.825656 7.185005 6.448733 8.001556 11.901278 41 42 43 44 45 41 H 0.000000 42 H 6.127154 0.000000 43 H 10.429669 7.508116 0.000000 44 H 5.509946 4.167956 9.334655 0.000000 45 H 11.600300 9.300657 2.266259 10.379439 0.000000 46 H 8.398881 8.028327 4.774356 7.665510 4.294662 47 H 13.146355 11.263465 4.704541 11.654930 2.461935 48 H 10.444708 10.260981 6.324005 9.338638 4.958850 46 47 48 46 H 0.000000 47 H 4.958692 0.000000 48 H 2.485770 4.300616 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2892481 0.0617229 0.0598275 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3107.3454496955 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : TetraHydroFuran, Eps= 7.425700 Eps(inf)= 1.974025 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-44069.chk" B after Tr= 0.000427 0.000146 -0.000219 Rot= 1.000000 -0.000006 -0.000012 -0.000010 Ang= -0.00 deg. ExpMin= 1.17D-01 ExpMax= 2.19D+04 ExpMxC= 3.30D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 1009 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 1009 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= 41425968. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 2038. Iteration 1 A*A^-1 deviation from orthogonality is 3.33D-15 for 3685 241. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 232. Iteration 1 A^-1*A deviation from orthogonality is 2.89D-15 for 3685 241. Error on total polarization charges = 0.00946 SCF Done: E(RM062X) = -1794.87932451 A.U. after 10 cycles NFock= 10 Conv=0.84D-08 -V/T= 2.0070 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000038546 0.000001700 0.000002672 2 9 0.000002313 -0.000004150 -0.000000344 3 9 0.000002727 0.000001845 0.000001158 4 8 0.000005323 -0.000001908 0.000005639 5 7 0.000021793 0.000016666 0.000026824 6 7 0.000002952 0.000008125 -0.000011871 7 7 -0.000003465 -0.000003649 -0.000001596 8 7 -0.000000043 -0.000005115 0.000005130 9 7 -0.035992760 -0.010309016 0.016849120 10 6 0.000003048 0.000003182 -0.000006201 11 6 -0.000000072 -0.000000526 -0.000003998 12 6 -0.000004059 -0.000008949 -0.000008663 13 6 -0.000004999 0.000013076 0.000010161 14 6 0.000010989 -0.000001341 -0.000002519 15 6 0.000018053 -0.000005297 -0.000013565 16 6 -0.000002537 0.000005333 0.000000649 17 6 0.000002042 -0.000009939 -0.000002818 18 6 0.000015010 -0.000004113 -0.000044130 19 6 0.000000977 -0.000001107 0.000000282 20 6 0.000000448 0.000003222 0.000000441 21 6 -0.000012940 -0.000011071 -0.000006268 22 6 -0.000013394 0.000004165 0.000028391 23 6 -0.000002528 -0.000000381 -0.000000266 24 6 -0.000100565 -0.000023324 0.000046147 25 6 -0.000000260 -0.000001426 0.000003419 26 6 0.000168638 0.000017584 -0.000007807 27 6 0.000101735 0.000058063 -0.000114494 28 6 -0.000012618 -0.000135480 0.000418861 29 6 -0.000373818 0.000029217 -0.000246149 30 6 0.000899991 0.000256729 -0.000415409 31 6 0.035219153 0.010093190 -0.016488722 32 1 -0.000011274 0.000000255 -0.000011255 33 1 -0.000000199 0.000003104 -0.000000627 34 1 0.000003844 -0.000004141 0.000002116 35 1 -0.000003885 0.000004124 -0.000004440 36 1 0.000000181 -0.000000705 0.000001741 37 1 0.000003408 0.000001785 -0.000004923 38 1 -0.000007379 0.000001112 -0.000003234 39 1 -0.000000943 0.000003285 0.000000516 40 1 0.000000202 -0.000000594 0.000000024 41 1 -0.000000201 0.000002434 0.000000679 42 1 0.000003978 0.000001597 0.000007034 43 1 0.000002212 -0.000005735 0.000003012 44 1 -0.000000299 0.000001020 0.000005831 45 1 0.000019602 0.000002533 -0.000013037 46 1 0.000013133 0.000005745 -0.000010976 47 1 -0.000009389 -0.000001876 -0.000007163 48 1 -0.000002672 0.000000755 0.000010626 ------------------------------------------------------------------- Cartesian Forces: Max 0.035992760 RMS 0.004788085 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.041057227 RMS 0.002547096 Search for a local minimum. Step number 159 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 63 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 -1 0 0 0 -1 0 0 -1 0 Use linear search instead of GDIIS. Skip linear search -- no minimum in search direction. Steepest descent instead of Quadratic search. Steepest descent step scaled to max of 0.05000. Iteration 1 RMS(Cart)= 0.00313902 RMS(Int)= 0.00000014 Iteration 2 RMS(Cart)= 0.00000029 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29787 0.00002 0.00000 0.00002 0.00002 3.29789 R2 3.24215 -0.00004 0.00000 -0.00005 -0.00005 3.24211 R3 2.55464 0.00000 0.00000 0.00000 0.00000 2.55464 R4 2.53214 -0.00000 0.00000 -0.00000 -0.00000 2.53213 R5 2.65868 -0.00000 0.00000 -0.00000 -0.00000 2.65868 R6 1.83934 0.00000 0.00000 0.00000 0.00000 1.83934 R7 2.54913 0.00000 0.00000 0.00000 0.00000 2.54913 R8 2.74124 -0.00000 0.00000 -0.00001 -0.00001 2.74124 R9 2.53555 0.00000 0.00000 0.00000 0.00000 2.53555 R10 2.44882 -0.00002 0.00000 -0.00003 -0.00003 2.44879 R11 2.60883 -0.00002 0.00000 -0.00002 -0.00002 2.60880 R12 2.49834 -0.00000 0.00000 -0.00000 -0.00000 2.49834 R13 2.49887 -0.00000 0.00000 -0.00000 -0.00000 2.49886 R14 2.56131 0.00000 0.00000 0.00000 0.00000 2.56131 R15 2.22104 -0.04106 0.00000 -0.05000 -0.05000 2.17104 R16 2.93984 -0.00000 0.00000 -0.00000 -0.00000 2.93984 R17 2.92471 0.00000 0.00000 0.00000 0.00000 2.92472 R18 2.89469 -0.00000 0.00000 -0.00000 -0.00000 2.89469 R19 2.89268 0.00000 0.00000 0.00000 0.00000 2.89269 R20 2.84857 -0.00000 0.00000 -0.00001 -0.00001 2.84857 R21 2.06948 -0.00000 0.00000 -0.00000 -0.00000 2.06948 R22 2.06506 0.00000 0.00000 0.00000 0.00000 2.06506 R23 2.05967 0.00000 0.00000 0.00000 0.00000 2.05967 R24 2.63333 -0.00000 0.00000 -0.00000 -0.00000 2.63333 R25 2.63704 0.00000 0.00000 0.00000 0.00000 2.63704 R26 2.06065 0.00000 0.00000 0.00000 0.00000 2.06065 R27 2.06427 -0.00000 0.00000 -0.00000 -0.00000 2.06426 R28 2.06364 -0.00000 0.00000 -0.00000 -0.00000 2.06364 R29 2.61507 -0.00000 0.00000 -0.00000 -0.00000 2.61507 R30 2.63055 -0.00000 0.00000 -0.00000 -0.00000 2.63055 R31 2.04781 -0.00000 0.00000 -0.00000 -0.00000 2.04781 R32 2.58573 0.00001 0.00000 0.00002 0.00002 2.58574 R33 2.78756 -0.00008 0.00000 -0.00010 -0.00010 2.78746 R34 2.62053 0.00000 0.00000 0.00000 0.00000 2.62053 R35 2.04592 -0.00000 0.00000 -0.00000 -0.00000 2.04592 R36 2.61807 0.00000 0.00000 0.00000 0.00000 2.61807 R37 2.04693 -0.00000 0.00000 -0.00000 -0.00000 2.04693 R38 2.04313 0.00000 0.00000 0.00000 0.00000 2.04313 R39 2.04065 0.00000 0.00000 0.00001 0.00001 2.04065 R40 2.64778 0.00013 0.00000 0.00015 0.00015 2.64793 R41 2.64689 0.00012 0.00000 0.00015 0.00015 2.64704 R42 2.04175 -0.00000 0.00000 -0.00000 -0.00000 2.04175 R43 2.61880 -0.00016 0.00000 -0.00019 -0.00019 2.61861 R44 2.04954 -0.00001 0.00000 -0.00002 -0.00002 2.04952 R45 2.62082 -0.00015 0.00000 -0.00019 -0.00019 2.62063 R46 2.04768 -0.00001 0.00000 -0.00001 -0.00001 2.04767 R47 2.64560 0.00030 0.00000 0.00037 0.00037 2.64597 R48 2.04868 -0.00001 0.00000 -0.00001 -0.00001 2.04867 R49 2.64361 0.00031 0.00000 0.00038 0.00038 2.64399 R50 2.04887 -0.00001 0.00000 -0.00001 -0.00001 2.04885 R51 2.71824 -0.00088 0.00000 -0.00107 -0.00107 2.71716 A1 1.56069 0.00000 0.00000 0.00001 0.00001 1.56070 A2 1.87643 -0.00000 0.00000 -0.00000 -0.00000 1.87643 A3 2.09762 -0.00000 0.00000 -0.00000 -0.00000 2.09762 A4 1.91306 0.00000 0.00000 0.00000 0.00000 1.91307 A5 2.26404 0.00000 0.00000 0.00000 0.00000 2.26404 A6 1.95078 -0.00002 0.00000 -0.00003 -0.00003 1.95075 A7 1.79293 -0.00000 0.00000 -0.00000 -0.00000 1.79293 A8 1.79177 0.00000 0.00000 0.00000 0.00000 1.79177 A9 1.87139 -0.00000 0.00000 -0.00000 -0.00000 1.87139 A10 1.90146 -0.00000 0.00000 -0.00000 -0.00000 1.90146 A11 1.92968 0.00000 0.00000 0.00000 0.00000 1.92968 A12 1.92139 0.00000 0.00000 0.00000 0.00000 1.92139 A13 1.91070 -0.00000 0.00000 -0.00000 -0.00000 1.91070 A14 1.92841 -0.00000 0.00000 -0.00000 -0.00000 1.92841 A15 1.94036 0.00000 0.00000 0.00000 0.00000 1.94036 A16 1.94836 -0.00000 0.00000 -0.00000 -0.00000 1.94836 A17 1.85794 0.00000 0.00000 0.00000 0.00000 1.85794 A18 1.92054 -0.00000 0.00000 -0.00000 -0.00000 1.92054 A19 1.91221 -0.00000 0.00000 -0.00000 -0.00000 1.91221 A20 1.88230 0.00000 0.00000 0.00000 0.00000 1.88230 A21 1.92776 -0.00000 0.00000 -0.00000 -0.00000 1.92776 A22 1.89945 -0.00000 0.00000 -0.00000 -0.00000 1.89945 A23 1.87787 0.00000 0.00000 0.00000 0.00000 1.87787 A24 1.89341 0.00000 0.00000 0.00000 0.00000 1.89341 A25 1.95312 0.00000 0.00000 0.00000 0.00000 1.95312 A26 1.91163 -0.00000 0.00000 -0.00000 -0.00000 1.91163 A27 2.13272 -0.00000 0.00000 -0.00000 -0.00000 2.13272 A28 2.11511 0.00000 0.00000 0.00000 0.00000 2.11511 A29 2.03535 0.00000 0.00000 0.00000 0.00000 2.03535 A30 1.91672 0.00000 0.00000 0.00000 0.00000 1.91672 A31 1.92916 -0.00000 0.00000 -0.00000 -0.00000 1.92916 A32 1.91892 0.00000 0.00000 0.00000 0.00000 1.91893 A33 1.90343 0.00000 0.00000 0.00000 0.00000 1.90343 A34 1.89925 0.00000 0.00000 0.00000 0.00000 1.89925 A35 1.89592 0.00000 0.00000 0.00000 0.00000 1.89592 A36 1.98864 0.00001 0.00000 0.00001 0.00001 1.98865 A37 2.11413 0.00000 0.00000 0.00000 0.00000 2.11413 A38 2.18041 -0.00001 0.00000 -0.00001 -0.00001 2.18040 A39 2.07461 -0.00000 0.00000 -0.00000 -0.00000 2.07461 A40 2.04853 0.00000 0.00000 0.00000 0.00000 2.04853 A41 2.16002 -0.00000 0.00000 -0.00000 -0.00000 2.16002 A42 2.12733 -0.00000 0.00000 -0.00000 -0.00000 2.12733 A43 2.06258 0.00000 0.00000 0.00000 0.00000 2.06258 A44 2.09324 0.00000 0.00000 0.00000 0.00000 2.09324 A45 2.00319 0.00003 0.00000 0.00004 0.00004 2.00323 A46 2.07571 -0.00002 0.00000 -0.00003 -0.00003 2.07568 A47 2.20426 -0.00001 0.00000 -0.00001 -0.00001 2.20425 A48 2.04234 -0.00000 0.00000 -0.00000 -0.00000 2.04233 A49 2.11491 0.00000 0.00000 0.00000 0.00000 2.11491 A50 2.12594 0.00000 0.00000 0.00000 0.00000 2.12594 A51 2.06721 -0.00000 0.00000 -0.00000 -0.00000 2.06721 A52 2.12494 -0.00000 0.00000 -0.00000 -0.00000 2.12494 A53 2.09104 0.00000 0.00000 0.00000 0.00000 2.09104 A54 1.92545 -0.00000 0.00000 -0.00000 -0.00000 1.92545 A55 2.13947 0.00000 0.00000 0.00000 0.00000 2.13948 A56 2.21824 0.00000 0.00000 0.00000 0.00000 2.21824 A57 1.92145 -0.00002 0.00000 -0.00002 -0.00002 1.92142 A58 2.10987 0.00001 0.00000 0.00001 0.00001 2.10988 A59 2.25184 0.00001 0.00000 0.00002 0.00002 2.25185 A60 2.06681 -0.00000 0.00000 -0.00000 -0.00000 2.06681 A61 2.08225 -0.00000 0.00000 -0.00000 -0.00000 2.08225 A62 2.13413 0.00000 0.00000 0.00000 0.00000 2.13413 A63 2.11853 -0.00004 0.00000 -0.00004 -0.00004 2.11849 A64 2.08481 -0.00006 0.00000 -0.00007 -0.00007 2.08474 A65 2.07985 0.00009 0.00000 0.00011 0.00011 2.07996 A66 2.00136 0.00000 0.00000 0.00000 0.00000 2.00136 A67 2.12467 -0.00000 0.00000 -0.00000 -0.00000 2.12467 A68 2.15715 0.00000 0.00000 0.00000 0.00000 2.15715 A69 2.10630 0.00001 0.00000 0.00001 0.00001 2.10631 A70 2.09969 0.00001 0.00000 0.00002 0.00002 2.09971 A71 2.07712 -0.00002 0.00000 -0.00003 -0.00003 2.07709 A72 2.10535 0.00001 0.00000 0.00001 0.00001 2.10537 A73 2.07628 0.00001 0.00000 0.00001 0.00001 2.07629 A74 2.10155 -0.00002 0.00000 -0.00003 -0.00003 2.10152 A75 2.08715 -0.00009 0.00000 -0.00011 -0.00011 2.08704 A76 2.10296 0.00004 0.00000 0.00005 0.00005 2.10302 A77 2.09305 0.00005 0.00000 0.00006 0.00006 2.09311 A78 2.08784 -0.00009 0.00000 -0.00011 -0.00011 2.08773 A79 2.10325 0.00005 0.00000 0.00005 0.00005 2.10331 A80 2.09209 0.00005 0.00000 0.00006 0.00006 2.09215 A81 2.09985 0.00007 0.00000 0.00009 0.00009 2.09994 A82 2.09103 -0.00004 0.00000 -0.00005 -0.00005 2.09099 A83 2.09230 -0.00003 0.00000 -0.00004 -0.00004 2.09226 A84 3.14138 -0.00000 0.00000 -0.00000 -0.00000 3.14138 A85 3.14155 -0.00000 0.00000 -0.00000 -0.00000 3.14155 D1 0.00636 -0.00000 0.00000 -0.00000 -0.00000 0.00635 D2 -3.13710 0.00000 0.00000 0.00000 0.00000 -3.13710 D3 -0.00627 0.00000 0.00000 0.00000 0.00000 -0.00627 D4 3.12704 -0.00000 0.00000 -0.00000 -0.00000 3.12704 D5 -2.89434 -0.00001 0.00000 -0.00001 -0.00001 -2.89434 D6 -0.81537 -0.00000 0.00000 -0.00001 -0.00001 -0.81537 D7 1.30701 -0.00000 0.00000 -0.00000 -0.00000 1.30701 D8 3.02954 -0.00001 0.00000 -0.00001 -0.00001 3.02953 D9 0.01423 0.00000 0.00000 0.00000 0.00000 0.01423 D10 -1.02138 0.00001 0.00000 0.00001 0.00001 -1.02137 D11 1.05543 0.00001 0.00000 0.00001 0.00001 1.05544 D12 3.12534 0.00001 0.00000 0.00001 0.00001 3.12535 D13 1.96535 -0.00000 0.00000 -0.00000 -0.00000 1.96535 D14 -2.24103 -0.00000 0.00000 -0.00000 -0.00000 -2.24103 D15 -0.17112 -0.00000 0.00000 -0.00000 -0.00000 -0.17112 D16 -0.02007 -0.00000 0.00000 -0.00000 -0.00000 -0.02008 D17 3.12799 0.00000 0.00000 0.00000 0.00000 3.12799 D18 -3.01965 0.00001 0.00000 0.00001 0.00001 -3.01964 D19 0.12842 0.00001 0.00000 0.00001 0.00001 0.12843 D20 -0.00449 0.00000 0.00000 0.00000 0.00000 -0.00448 D21 3.13905 -0.00000 0.00000 -0.00000 -0.00000 3.13905 D22 -0.00056 -0.00000 0.00000 -0.00000 -0.00000 -0.00056 D23 -3.13527 0.00000 0.00000 0.00000 0.00000 -3.13526 D24 -0.00420 -0.00000 0.00000 -0.00000 -0.00000 -0.00420 D25 3.13209 -0.00000 0.00000 -0.00000 -0.00000 3.13209 D26 0.01615 0.00000 0.00000 0.00000 0.00000 0.01615 D27 -3.13228 -0.00000 0.00000 -0.00000 -0.00000 -3.13228 D28 -0.00732 -0.00000 0.00000 -0.00000 -0.00000 -0.00732 D29 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D66 0.87836 0.00001 0.00000 0.00001 0.00001 0.87837 D67 -0.17613 0.00000 0.00000 0.00001 0.00001 -0.17613 D68 2.96338 0.00001 0.00000 0.00001 0.00001 2.96339 D69 0.00789 0.00000 0.00000 0.00000 0.00000 0.00789 D70 3.14076 0.00000 0.00000 0.00000 0.00000 3.14076 D71 -3.13508 -0.00000 0.00000 -0.00000 -0.00000 -3.13508 D72 -0.00221 -0.00000 0.00000 -0.00000 -0.00000 -0.00221 D73 3.14015 -0.00000 0.00000 -0.00000 -0.00000 3.14015 D74 0.00761 -0.00000 0.00000 -0.00000 -0.00000 0.00761 D75 -0.00008 0.00000 0.00000 0.00000 0.00000 -0.00008 D76 -3.13262 0.00000 0.00000 0.00000 0.00000 -3.13262 D77 3.13587 0.00000 0.00000 0.00000 0.00000 3.13588 D78 -0.00389 0.00000 0.00000 0.00000 0.00000 -0.00389 D79 0.00289 0.00000 0.00000 0.00000 0.00000 0.00289 D80 -3.13688 0.00000 0.00000 0.00000 0.00000 -3.13687 D81 0.00152 -0.00000 0.00000 -0.00000 -0.00000 0.00152 D82 -3.13979 0.00000 0.00000 0.00000 0.00000 -3.13979 D83 3.13390 0.00000 0.00000 0.00000 0.00000 3.13390 D84 -0.00740 0.00000 0.00000 0.00000 0.00000 -0.00740 D85 0.00529 -0.00000 0.00000 -0.00000 -0.00000 0.00529 D86 -3.12715 0.00000 0.00000 0.00000 0.00000 -3.12715 D87 3.13941 -0.00000 0.00000 -0.00001 -0.00001 3.13940 D88 0.00696 -0.00000 0.00000 -0.00000 -0.00000 0.00696 D89 -2.96479 0.00001 0.00000 0.00001 0.00001 -2.96478 D90 0.17684 0.00001 0.00000 0.00001 0.00001 0.17685 D91 0.18456 0.00001 0.00000 0.00001 0.00001 0.18457 D92 -2.95700 0.00001 0.00000 0.00001 0.00001 -2.95698 D93 3.14090 -0.00000 0.00000 -0.00000 -0.00000 3.14090 D94 -0.00131 0.00000 0.00000 0.00000 0.00000 -0.00131 D95 -0.00253 0.00000 0.00000 0.00000 0.00000 -0.00253 D96 3.13845 0.00000 0.00000 0.00000 0.00000 3.13845 D97 3.14017 -0.00000 0.00000 -0.00000 -0.00000 3.14017 D98 -0.00080 -0.00000 0.00000 -0.00000 -0.00000 -0.00080 D99 -0.00170 -0.00000 0.00000 -0.00000 -0.00000 -0.00171 D100 3.14051 -0.00000 0.00000 -0.00000 -0.00000 3.14051 D101 -3.13366 0.00000 0.00000 0.00000 0.00000 -3.13366 D102 0.02079 0.00000 0.00000 0.00000 0.00000 0.02080 D103 0.00790 0.00000 0.00000 0.00000 0.00000 0.00790 D104 -3.12084 0.00000 0.00000 0.00000 0.00000 -3.12084 D105 3.13527 -0.00000 0.00000 -0.00000 -0.00000 3.13526 D106 -0.00366 -0.00000 0.00000 -0.00000 -0.00000 -0.00367 D107 -0.00629 -0.00000 0.00000 -0.00000 -0.00000 -0.00629 D108 3.13797 -0.00000 0.00000 -0.00000 -0.00000 3.13797 D109 -0.00424 0.00000 0.00000 0.00000 0.00000 -0.00424 D110 -3.13946 0.00000 0.00000 0.00000 0.00000 -3.13946 D111 3.12466 0.00000 0.00000 0.00000 0.00000 3.12466 D112 -0.01056 0.00000 0.00000 0.00000 0.00000 -0.01056 D113 0.00107 0.00000 0.00000 0.00000 0.00000 0.00107 D114 -3.13896 0.00000 0.00000 0.00000 0.00000 -3.13896 D115 3.13996 -0.00000 0.00000 -0.00000 -0.00000 3.13996 D116 -0.00007 0.00000 0.00000 0.00000 0.00000 -0.00007 D117 -0.00110 -0.00000 0.00000 -0.00000 -0.00000 -0.00110 D118 -3.13964 -0.00000 0.00000 -0.00000 -0.00000 -3.13964 D119 3.13416 -0.00000 0.00000 -0.00000 -0.00000 3.13416 D120 -0.00438 -0.00000 0.00000 -0.00000 -0.00000 -0.00438 D121 0.00268 0.00000 0.00000 0.00000 0.00000 0.00268 D122 3.14121 0.00000 0.00000 0.00000 0.00000 3.14121 D123 -3.14047 -0.00000 0.00000 -0.00000 -0.00000 -3.14047 D124 -0.00193 0.00000 0.00000 0.00000 0.00000 -0.00193 Item Value Threshold Converged? Maximum Force 0.041057 0.000002 NO RMS Force 0.002547 0.000001 NO Maximum Displacement 0.044427 0.000006 NO RMS Displacement 0.003139 0.000004 NO Predicted change in Energy=-1.967265D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.755162 -1.550737 2.613034 2 9 0 -3.555386 -0.923563 1.740808 3 9 0 -6.938669 -0.986160 -1.490798 4 8 0 -0.783628 0.307010 -1.222170 5 7 0 -2.202152 2.003484 0.786581 6 7 0 1.568905 -1.038444 0.239092 7 7 0 -1.992179 2.743496 -0.321543 8 7 0 -3.827414 3.466158 0.769523 9 7 0 8.686502 0.777035 -1.729482 10 6 0 -1.506306 -0.179840 -0.117581 11 6 0 -0.867333 -1.539001 0.288100 12 6 0 -1.386544 0.832492 1.046977 13 6 0 -2.976163 -0.397433 -0.489869 14 6 0 -0.780266 -2.488399 -0.909496 15 6 0 0.498060 -1.350970 0.898507 16 6 0 -3.934533 -0.763773 0.453084 17 6 0 -3.420275 -0.237646 -1.803088 18 6 0 2.667937 -0.932667 1.067808 19 6 0 -5.269967 -0.967703 0.153041 20 6 0 -4.752034 -0.433279 -2.157889 21 6 0 -3.305341 2.437078 1.415295 22 6 0 2.413807 -1.172674 2.390723 23 6 0 -5.652118 -0.795020 -1.168755 24 6 0 3.972654 -0.574307 0.480357 25 6 0 -2.990614 3.609400 -0.287040 26 6 0 5.155910 -0.655937 1.226459 27 6 0 4.033303 -0.142977 -0.850953 28 6 0 6.372724 -0.306728 0.662892 29 6 0 5.245850 0.207194 -1.425642 30 6 0 6.419095 0.127150 -0.667567 31 6 0 7.679398 0.488405 -1.257968 32 1 0 -1.520143 -1.972585 1.053038 33 1 0 -0.341850 1.141883 1.131037 34 1 0 -1.717077 0.404601 1.993342 35 1 0 -0.119229 -2.067458 -1.667730 36 1 0 -1.769085 -2.646058 -1.346112 37 1 0 -0.381497 -3.453920 -0.591251 38 1 0 -1.021828 1.243583 -1.338249 39 1 0 -2.694352 0.038748 -2.558700 40 1 0 -5.980394 -1.247741 0.920514 41 1 0 -5.094044 -0.310242 -3.178277 42 1 0 -3.674599 1.981928 2.323831 43 1 0 3.092584 -1.141466 3.230008 44 1 0 -3.111485 4.367982 -1.046853 45 1 0 5.132719 -1.005897 2.252746 46 1 0 3.116651 -0.084374 -1.425811 47 1 0 7.286588 -0.372934 1.242343 48 1 0 5.290260 0.543124 -2.455537 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.442404 0.000000 3 F 8.738148 4.679081 0.000000 4 O 4.530771 4.239834 6.295155 0.000000 5 N 4.971330 3.362945 6.046406 2.987526 0.000000 6 N 2.561293 5.341040 8.681823 3.078951 4.875852 7 N 5.882182 4.488234 6.304384 2.864994 1.348943 8 N 7.040439 4.504115 5.883205 4.817851 2.186592 9 N 9.337136 12.837397 15.726150 9.495348 11.242665 10 C 3.801297 2.864518 5.660958 1.406913 2.463455 11 C 2.835127 3.116850 6.350688 2.386562 3.818301 12 C 3.566402 2.875588 6.369763 2.405965 1.450601 13 C 4.988077 2.363945 4.129153 2.416551 2.827158 14 C 3.955372 4.144166 6.365576 2.812844 5.007539 15 C 1.745168 4.162039 7.819642 2.981424 4.307671 16 C 5.222829 1.351858 3.585103 3.725756 3.281779 17 C 6.217766 3.612193 3.610664 2.754273 3.634952 18 C 2.535437 6.259613 9.941640 4.323667 5.693666 19 C 6.534041 2.337251 2.342458 4.862442 4.317501 20 C 7.371542 4.107576 2.352034 4.143892 4.594520 21 C 5.815921 3.385616 5.776245 4.225216 1.341757 22 C 1.715650 6.009634 10.127675 5.046390 5.828235 23 C 7.478388 3.588644 1.339948 4.991945 4.853579 24 C 3.981705 7.640818 11.095586 5.128112 6.698283 25 C 7.004876 4.997889 6.177001 4.080568 2.086457 26 C 4.699983 8.730571 12.400459 6.496242 7.836267 27 C 4.972645 8.056969 11.022909 4.852125 6.794830 28 C 6.075163 10.005486 13.501599 7.425867 8.881490 29 C 6.290270 9.421612 12.242991 6.033735 7.974542 30 C 6.757054 10.314773 13.429334 7.226282 8.942095 31 C 8.190714 11.713526 14.694096 8.465046 10.203954 32 H 2.790799 2.390751 6.066676 3.303873 4.042928 33 H 3.263427 3.868424 7.410843 2.535698 2.078876 34 H 3.212372 2.281923 6.429500 3.349682 2.061067 35 H 4.399602 4.973309 6.906901 2.505603 5.189873 36 H 4.821451 3.960673 5.431463 3.115621 5.133631 37 H 3.896350 4.681322 7.063677 3.834627 5.915781 38 H 5.155439 4.538285 6.324874 0.973336 2.546668 39 H 6.416576 4.489231 4.495006 2.347157 3.910672 40 H 6.951558 2.580434 2.607899 5.832214 4.986333 41 H 8.324142 5.190475 2.589806 4.773578 5.425539 42 H 5.673283 2.965807 5.832246 4.872082 2.128780 43 H 2.451877 6.816209 11.087659 6.078240 6.625351 44 H 7.960965 5.997379 6.596307 4.684138 3.127174 45 H 4.426020 8.703563 12.638548 6.985837 8.062651 46 H 4.902970 7.432886 10.095886 3.925153 6.127275 47 H 6.776838 10.867385 14.498415 8.465490 9.792408 48 H 7.116303 9.899795 12.361882 6.202343 8.293383 6 7 8 9 10 6 N 0.000000 7 N 5.224816 0.000000 8 N 7.049330 2.254053 0.000000 9 N 7.604698 10.949131 13.041261 0.000000 10 C 3.212684 2.970449 4.412232 10.363743 0.000000 11 C 2.487611 4.469533 5.834849 10.035457 1.555694 12 C 3.589952 2.427258 3.601531 10.448830 1.547693 13 C 4.647572 3.295755 4.151872 11.787017 1.531805 14 C 2.990021 5.402514 6.896446 10.047643 2.546313 15 C 1.295843 4.945146 6.475422 8.859193 2.534061 16 C 5.514442 4.083347 4.243103 12.900705 2.561820 17 C 5.450108 3.622381 4.527942 12.149445 2.550990 18 C 1.380519 6.095994 7.850364 6.853541 4.404112 19 C 6.839779 4.974146 4.703205 14.190526 3.854752 20 C 6.787194 4.591391 4.962890 13.499727 3.842113 21 C 6.100900 2.198840 1.322342 12.507984 3.526258 22 C 2.315469 6.488874 7.943544 7.753976 4.758633 23 C 7.361009 5.160816 5.024352 14.435435 4.321015 24 C 2.460008 6.872415 8.789200 5.378650 5.525589 25 C 6.532112 1.322064 1.355388 12.101982 4.073110 26 C 3.740029 8.065211 9.894472 4.822454 6.813093 27 C 2.839598 6.702122 8.800152 4.823950 5.588065 28 C 4.877673 8.957934 10.876068 3.500223 7.918608 29 C 4.224083 7.748607 9.887553 3.500732 6.888572 30 C 5.070008 8.815584 10.872219 2.586725 7.950390 31 C 6.473839 9.975055 12.057548 1.148864 9.280313 32 H 3.328264 4.934949 5.914712 10.930618 2.141139 33 H 3.033212 2.720062 4.205009 9.477701 2.159156 34 H 3.994678 3.302243 3.914638 11.055884 2.200452 35 H 2.746749 5.335302 7.093077 9.253963 2.808923 36 H 4.029822 5.490611 6.787622 11.008353 2.767774 37 H 3.213730 6.408979 7.849429 10.071005 3.494161 38 H 3.795727 2.055483 4.153776 9.727404 1.936719 39 H 5.211846 3.579606 4.909994 11.434881 2.723656 40 H 7.582879 5.777417 5.184493 15.041277 4.715455 41 H 7.523535 5.206517 5.608091 13.899087 4.717704 42 H 6.400243 3.226225 2.154568 13.064376 3.916022 43 H 3.358243 7.318557 8.670096 7.718102 5.768958 44 H 7.265614 2.101874 2.150595 12.351250 4.911500 45 H 4.093487 8.452755 10.123399 5.627286 7.097708 46 H 2.465293 5.942760 8.102210 5.644243 4.805446 47 H 5.843057 9.912285 11.767890 3.480507 8.899532 48 H 4.859101 7.901232 10.103322 3.480852 7.223713 11 12 13 14 15 11 C 0.000000 12 C 2.543512 0.000000 13 C 2.521028 2.530119 0.000000 14 C 1.530743 3.901753 3.061076 0.000000 15 C 1.507398 2.888128 3.860965 2.489325 0.000000 16 C 3.167952 3.064803 1.393499 3.844524 4.493449 17 C 3.547408 3.661164 1.395460 3.582463 4.887888 18 C 3.670656 4.422108 5.879515 4.268506 2.216305 19 C 4.441601 4.372734 2.449505 4.857872 5.828615 20 C 4.721905 4.816623 2.436655 4.642945 6.143874 21 C 4.798298 2.528268 3.431103 6.003415 5.392795 22 C 3.914217 4.502112 6.160405 4.777518 2.434868 23 C 5.056689 5.074779 2.789210 5.164270 6.512092 24 C 4.938933 5.569663 7.018453 5.309019 3.584809 25 C 5.598673 3.473307 4.011990 6.515846 6.179129 26 C 6.159527 6.712030 8.315241 6.569506 4.720826 27 C 5.221356 5.824811 7.023372 5.354893 4.125264 28 C 7.353732 7.851852 9.420126 7.641816 5.971401 29 C 6.584611 7.105877 8.297153 6.621684 5.510994 30 C 7.535342 8.022791 9.411569 7.663578 6.300482 31 C 8.918930 9.360688 10.719873 8.974894 7.720447 32 H 1.095120 2.808264 2.642283 2.159866 2.117411 33 H 2.858988 1.092783 3.454915 4.187473 2.640802 34 H 2.721673 1.089931 2.897395 4.203990 3.031093 35 H 2.159675 4.169584 3.512608 1.090450 2.734954 36 H 2.170111 4.239519 2.691932 1.092361 3.443184 37 H 2.162455 4.697578 4.010571 1.092029 2.723123 38 H 3.226709 2.447717 2.689258 3.764289 3.747645 39 H 3.732501 3.916797 2.133010 3.573524 4.906638 40 H 5.160250 5.044484 3.426019 5.650619 6.479314 41 H 5.602741 5.736216 3.423530 5.338578 6.998208 42 H 4.941851 2.861250 3.750478 6.230200 5.527282 43 H 4.949121 5.359546 7.156869 5.826551 3.494474 44 H 6.458387 4.456370 4.799763 7.243163 7.037020 45 H 6.335980 6.879996 8.581732 6.867385 4.840774 46 H 4.574446 5.218629 6.172227 4.607807 3.723404 47 H 8.291966 8.758678 10.407940 8.612766 6.867233 48 H 7.055404 7.545267 8.548816 6.959286 6.148364 16 17 18 19 20 16 C 0.000000 17 C 2.373095 0.000000 18 C 6.633176 6.766935 0.000000 19 C 1.383834 2.789405 7.990516 0.000000 20 C 2.755850 1.392027 8.106199 2.427809 0.000000 21 C 3.401056 4.186329 6.867021 4.128629 4.806196 22 C 6.650043 7.245608 1.368316 8.005599 8.519732 23 C 2.362506 2.386246 8.616523 1.386724 1.385422 24 C 7.909504 7.744859 1.475061 9.256778 9.115942 25 C 4.534689 4.157255 7.381408 5.132153 4.790191 26 C 9.123919 9.105167 2.508338 10.485626 10.472380 27 C 8.097674 7.514742 2.483844 9.393563 8.886760 28 C 10.319518 10.098943 3.779048 11.672579 11.477501 29 C 9.420818 8.685739 3.763272 10.698366 10.045101 30 C 10.452139 9.911391 4.266840 11.768869 11.284026 31 C 11.805891 11.136743 5.704685 13.107146 12.497994 32 H 2.765945 3.844212 4.315283 3.985093 4.808807 33 H 4.122925 4.470893 3.656032 5.449144 5.722577 34 H 2.941871 4.210255 4.676884 4.230006 5.210156 35 H 4.555655 3.776696 4.066843 5.572681 4.936970 36 H 3.386631 2.955622 5.333843 4.161792 3.801756 37 H 4.577291 4.587716 4.290483 5.534653 5.538972 38 H 3.965123 2.857037 4.913200 5.016016 4.171104 39 H 3.354539 1.083655 6.545942 3.873019 2.148840 40 H 2.153662 3.872016 8.655322 1.082655 3.413031 41 H 3.838872 2.167469 8.869329 3.400130 1.083191 42 H 3.332587 4.692830 7.092264 3.994729 5.203836 43 H 7.565338 8.280476 2.213376 8.912362 9.543008 44 H 5.409448 4.677505 8.122216 5.879483 5.194026 45 H 9.247295 9.497036 2.735798 10.612544 10.839276 46 H 7.328781 6.549598 2.671906 8.579534 7.910365 47 H 11.255632 11.132379 4.655717 12.617742 12.509741 48 H 9.760372 8.769761 4.633411 10.982061 10.094038 21 22 23 24 25 21 C 0.000000 22 C 6.833039 0.000000 23 C 4.757220 8.824491 0.000000 24 C 7.931693 2.537232 9.767523 0.000000 25 C 2.090774 7.697169 5.221105 8.159620 0.000000 26 C 9.010837 3.023518 11.071128 1.401224 9.319316 27 C 8.102362 3.767162 9.712546 1.400754 7.983342 28 C 10.087593 4.405484 12.173339 2.421829 10.193651 29 C 9.282574 4.948651 10.946969 2.421695 8.983917 30 C 10.209738 5.204326 12.116755 2.791925 10.040592 31 C 11.472060 6.618050 13.393449 4.229786 11.159412 32 H 4.771090 4.231456 4.836966 5.696838 5.925931 33 H 3.246631 3.812824 6.102424 4.688671 3.887870 34 H 2.643423 4.439585 5.188689 5.968285 4.134342 35 H 6.320380 4.867026 5.699205 4.856674 6.509829 36 H 5.985293 5.799257 4.305315 6.371476 6.461000 37 H 6.875970 4.680809 5.931501 5.329085 7.535949 38 H 3.771057 5.616682 5.062036 5.617553 3.252422 39 H 4.681660 7.215097 3.372758 7.352596 4.242377 40 H 4.580241 8.522309 2.162814 9.985510 5.829990 41 H 5.643416 9.387512 2.141176 9.780611 5.305400 42 H 1.081180 6.857454 4.880593 8.271227 3.151689 43 H 7.551994 1.079867 9.794844 2.942240 8.482079 44 H 3.134987 8.546617 5.755542 8.771751 1.080450 45 H 9.151844 2.727514 11.316529 2.161801 9.681943 46 H 7.461340 4.030424 8.801273 2.146218 7.227687 47 H 10.959701 5.069749 13.168206 3.406367 11.127393 48 H 9.615340 5.891025 11.098742 3.406496 9.092706 26 27 28 29 30 26 C 0.000000 27 C 2.416406 0.000000 28 C 1.385709 2.791313 0.000000 29 C 2.790470 1.386779 2.428155 0.000000 30 C 2.407529 2.408028 1.400186 1.399139 0.000000 31 C 3.721544 3.722676 2.455471 2.455474 1.437861 32 H 6.806859 6.149261 8.076177 7.528210 8.390523 33 H 5.785035 4.972034 6.884994 6.215516 7.069303 34 H 6.996486 6.438691 8.229275 7.759561 8.564737 35 H 6.180276 4.649115 7.118807 5.832385 6.968953 36 H 7.650769 6.338636 8.706182 7.573419 8.671643 37 H 6.464956 5.524514 7.556268 6.765131 7.686217 38 H 6.953442 5.264443 7.815844 6.353387 7.554043 39 H 8.742805 6.943398 9.628597 8.022406 9.308014 40 H 11.156214 10.229014 12.391586 11.560702 12.576154 41 H 11.161665 9.420875 12.093029 10.500137 11.791834 42 H 9.281188 8.602687 10.437689 9.837816 10.689776 43 H 2.916721 4.305367 4.248081 5.303821 5.278840 44 H 9.937683 8.451931 10.711039 9.343484 10.438413 45 H 1.084562 3.403864 2.134030 3.874910 3.386264 46 H 3.394083 1.083580 3.874807 2.149069 3.394968 47 H 2.149449 3.875388 1.084110 3.408711 2.156475 48 H 3.874647 2.150666 3.408603 1.084207 2.155026 31 32 33 34 35 31 C 0.000000 32 H 9.799428 0.000000 33 H 8.394928 3.330821 0.000000 34 H 9.943430 2.563975 1.782808 0.000000 35 H 8.216990 3.061721 4.264097 4.697621 0.000000 36 H 9.955223 2.504288 4.745710 4.523403 1.777707 37 H 8.998026 2.488886 4.908081 4.832399 1.774787 38 H 8.734305 4.038602 2.563218 3.505248 3.447642 39 H 10.464645 4.297544 4.512797 4.670119 3.444009 40 H 13.940944 4.520708 6.127626 4.696495 6.459427 41 H 12.941648 5.782748 6.577401 6.217761 5.488019 42 H 11.998881 4.679185 3.638083 2.535562 6.706023 43 H 6.620973 5.167902 4.627603 5.201203 5.929675 44 H 11.469039 6.866200 4.777217 5.186092 7.124182 45 H 4.587333 6.828935 5.986827 6.998321 6.639276 46 H 4.601620 5.586582 4.472405 5.940929 3.802902 47 H 2.673530 8.952834 7.778183 9.068327 8.135481 48 H 2.673041 8.063528 6.703931 8.301475 6.057916 36 37 38 39 40 36 H 0.000000 37 H 1.774220 0.000000 38 H 3.960777 4.799434 0.000000 39 H 3.087827 4.628055 2.395509 0.000000 40 H 4.982771 6.204862 5.991334 4.955608 0.000000 41 H 4.457378 6.227641 4.731070 2.502837 4.297046 42 H 6.206265 6.992186 4.581831 5.345647 4.209127 43 H 6.844012 5.658507 6.594378 8.269867 9.362905 44 H 7.147611 8.297142 3.770073 4.604557 6.605870 45 H 7.954671 6.669911 7.472205 9.246855 11.195294 46 H 5.517154 4.928222 4.347200 5.921686 9.466514 47 H 9.688777 8.464873 8.848862 10.688151 13.299687 48 H 7.825347 7.184758 6.448366 8.001192 11.900947 41 42 43 44 45 41 H 0.000000 42 H 6.127158 0.000000 43 H 10.429667 7.508097 0.000000 44 H 5.509927 4.167956 9.334669 0.000000 45 H 11.600285 9.300591 2.266179 10.379442 0.000000 46 H 8.398671 8.028107 4.774377 7.665296 4.294824 47 H 13.146325 11.263330 4.704373 11.654897 2.461851 48 H 10.444345 10.260663 6.324006 9.338268 4.959053 46 47 48 46 H 0.000000 47 H 4.958899 0.000000 48 H 2.485692 4.301024 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2893947 0.0617704 0.0598751 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3108.2235564970 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : TetraHydroFuran, Eps= 7.425700 Eps(inf)= 1.974025 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-44069.chk" B after Tr= -0.000429 -0.000142 0.000225 Rot= 1.000000 0.000005 0.000012 0.000010 Ang= 0.00 deg. ExpMin= 1.17D-01 ExpMax= 2.19D+04 ExpMxC= 3.30D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 1009 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 1009 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= 41403675. Iteration 1 A*A^-1 deviation from unit magnitude is 3.66D-15 for 3301. Iteration 1 A*A^-1 deviation from orthogonality is 3.06D-15 for 3348 2822. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 3301. Iteration 1 A^-1*A deviation from orthogonality is 2.54D-15 for 2355 2248. Error on total polarization charges = 0.00945 SCF Done: E(RM062X) = -1794.87981421 A.U. after 10 cycles NFock= 10 Conv=0.79D-08 -V/T= 2.0070 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000019862 -0.000011757 -0.000005834 2 9 0.000000037 -0.000003956 -0.000000808 3 9 -0.000001971 0.000001260 -0.000000096 4 8 0.000001961 0.000003842 0.000000733 5 7 0.000019084 0.000019365 0.000025478 6 7 -0.000001844 -0.000002708 0.000004339 7 7 -0.000005477 -0.000003165 0.000001357 8 7 -0.000002251 -0.000001206 0.000002886 9 7 0.020417769 0.005854153 -0.009561293 10 6 0.000004598 -0.000003771 -0.000004108 11 6 0.000003646 0.000000133 -0.000001621 12 6 -0.000000682 -0.000012552 -0.000007342 13 6 -0.000004040 0.000016387 0.000008411 14 6 0.000006158 0.000002132 -0.000001928 15 6 -0.000014161 -0.000015157 0.000020717 16 6 -0.000000482 0.000005165 0.000001257 17 6 0.000001726 -0.000010003 -0.000001304 18 6 -0.000004669 -0.000014003 0.000021591 19 6 -0.000000239 -0.000001300 -0.000000282 20 6 -0.000001108 0.000002594 0.000000798 21 6 -0.000008756 -0.000013175 -0.000007722 22 6 0.000003317 0.000017733 -0.000015032 23 6 0.000001496 0.000000238 0.000000330 24 6 0.000056188 0.000016505 -0.000028864 25 6 -0.000001683 -0.000000775 0.000004159 26 6 -0.000093510 -0.000023414 -0.000001675 27 6 -0.000059802 -0.000017647 0.000067949 28 6 0.000006962 0.000079584 -0.000239041 29 6 0.000211513 -0.000012692 0.000138730 30 6 -0.000510724 -0.000144758 0.000234038 31 6 -0.019980075 -0.005723356 0.009354782 32 1 -0.000012590 0.000000123 -0.000011710 33 1 -0.000000789 0.000000679 -0.000000522 34 1 0.000005445 -0.000004380 0.000001313 35 1 -0.000003382 0.000003765 -0.000003757 36 1 -0.000001272 -0.000002513 -0.000001019 37 1 0.000003881 0.000001925 -0.000004161 38 1 -0.000006506 -0.000001828 -0.000002870 39 1 -0.000000284 0.000003435 0.000001064 40 1 0.000000033 -0.000000656 -0.000000048 41 1 -0.000000550 0.000002378 0.000000505 42 1 0.000004268 0.000001354 0.000006737 43 1 0.000000545 -0.000004043 -0.000004996 44 1 -0.000000435 0.000001162 0.000005861 45 1 -0.000010273 -0.000007366 0.000003443 46 1 -0.000007790 -0.000001305 0.000004944 47 1 0.000006022 -0.000002103 0.000000746 48 1 0.000000558 0.000005678 -0.000006136 ------------------------------------------------------------------- Cartesian Forces: Max 0.020417769 RMS 0.002716385 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.023292643 RMS 0.001445024 Search for a local minimum. Step number 160 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 63 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 -1 0 0 0 -1 0 0 -1 Use linear search instead of GDIIS. Skip linear search -- no minimum in search direction. Steepest descent instead of Quadratic search. Steepest descent step scaled to max of 0.05000. Iteration 1 RMS(Cart)= 0.00313693 RMS(Int)= 0.00000013 Iteration 2 RMS(Cart)= 0.00000036 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29789 -0.00001 0.00000 -0.00003 -0.00003 3.29787 R2 3.24211 0.00002 0.00000 0.00005 0.00005 3.24215 R3 2.55464 -0.00000 0.00000 -0.00000 -0.00000 2.55464 R4 2.53213 0.00000 0.00000 0.00000 0.00000 2.53214 R5 2.65868 0.00000 0.00000 0.00000 0.00000 2.65868 R6 1.83934 -0.00000 0.00000 -0.00000 -0.00000 1.83934 R7 2.54913 -0.00000 0.00000 -0.00000 -0.00000 2.54913 R8 2.74124 0.00000 0.00000 0.00001 0.00001 2.74124 R9 2.53555 -0.00000 0.00000 -0.00000 -0.00000 2.53555 R10 2.44879 0.00001 0.00000 0.00003 0.00003 2.44882 R11 2.60880 0.00001 0.00000 0.00002 0.00002 2.60883 R12 2.49834 0.00000 0.00000 0.00000 0.00000 2.49834 R13 2.49886 0.00000 0.00000 0.00000 0.00000 2.49887 R14 2.56131 -0.00000 0.00000 -0.00000 -0.00000 2.56131 R15 2.17104 0.02329 0.00000 0.05000 0.05000 2.22104 R16 2.93984 0.00000 0.00000 0.00000 0.00000 2.93984 R17 2.92472 -0.00000 0.00000 -0.00000 -0.00000 2.92471 R18 2.89469 0.00000 0.00000 0.00000 0.00000 2.89469 R19 2.89269 -0.00000 0.00000 -0.00000 -0.00000 2.89268 R20 2.84857 0.00000 0.00000 0.00001 0.00001 2.84857 R21 2.06948 0.00000 0.00000 0.00000 0.00000 2.06948 R22 2.06506 -0.00000 0.00000 -0.00000 -0.00000 2.06506 R23 2.05967 -0.00000 0.00000 -0.00000 -0.00000 2.05967 R24 2.63333 0.00000 0.00000 0.00000 0.00000 2.63333 R25 2.63704 -0.00000 0.00000 -0.00000 -0.00000 2.63704 R26 2.06065 -0.00000 0.00000 -0.00000 -0.00000 2.06065 R27 2.06426 0.00000 0.00000 0.00000 0.00000 2.06427 R28 2.06364 0.00000 0.00000 0.00000 0.00000 2.06364 R29 2.61507 0.00000 0.00000 0.00000 0.00000 2.61507 R30 2.63055 0.00000 0.00000 0.00000 0.00000 2.63055 R31 2.04781 0.00000 0.00000 0.00000 0.00000 2.04781 R32 2.58574 -0.00001 0.00000 -0.00002 -0.00002 2.58573 R33 2.78746 0.00004 0.00000 0.00010 0.00010 2.78756 R34 2.62053 -0.00000 0.00000 -0.00000 -0.00000 2.62053 R35 2.04592 0.00000 0.00000 0.00000 0.00000 2.04592 R36 2.61807 -0.00000 0.00000 -0.00000 -0.00000 2.61807 R37 2.04693 0.00000 0.00000 0.00000 0.00000 2.04693 R38 2.04313 -0.00000 0.00000 -0.00000 -0.00000 2.04313 R39 2.04065 -0.00000 0.00000 -0.00001 -0.00001 2.04065 R40 2.64793 -0.00007 0.00000 -0.00015 -0.00015 2.64778 R41 2.64704 -0.00007 0.00000 -0.00015 -0.00015 2.64689 R42 2.04175 0.00000 0.00000 0.00000 0.00000 2.04175 R43 2.61861 0.00009 0.00000 0.00019 0.00019 2.61880 R44 2.04952 0.00001 0.00000 0.00002 0.00002 2.04954 R45 2.62063 0.00009 0.00000 0.00019 0.00019 2.62082 R46 2.04767 0.00000 0.00000 0.00001 0.00001 2.04768 R47 2.64597 -0.00017 0.00000 -0.00037 -0.00037 2.64560 R48 2.04867 0.00001 0.00000 0.00001 0.00001 2.04868 R49 2.64399 -0.00018 0.00000 -0.00038 -0.00038 2.64361 R50 2.04885 0.00001 0.00000 0.00001 0.00001 2.04887 R51 2.71716 0.00050 0.00000 0.00107 0.00107 2.71824 A1 1.56070 -0.00000 0.00000 -0.00001 -0.00001 1.56069 A2 1.87643 -0.00000 0.00000 -0.00000 -0.00000 1.87643 A3 2.09762 0.00000 0.00000 0.00000 0.00000 2.09762 A4 1.91307 -0.00000 0.00000 -0.00000 -0.00000 1.91306 A5 2.26404 -0.00000 0.00000 -0.00000 -0.00000 2.26404 A6 1.95075 0.00001 0.00000 0.00003 0.00003 1.95078 A7 1.79293 0.00000 0.00000 0.00000 0.00000 1.79293 A8 1.79177 -0.00000 0.00000 -0.00000 -0.00000 1.79177 A9 1.87139 0.00000 0.00000 0.00000 0.00000 1.87139 A10 1.90146 0.00000 0.00000 0.00000 0.00000 1.90146 A11 1.92968 -0.00000 0.00000 -0.00000 -0.00000 1.92968 A12 1.92139 -0.00000 0.00000 -0.00000 -0.00000 1.92139 A13 1.91070 0.00000 0.00000 0.00000 0.00000 1.91070 A14 1.92841 0.00000 0.00000 0.00000 0.00000 1.92841 A15 1.94036 -0.00000 0.00000 -0.00000 -0.00000 1.94036 A16 1.94836 0.00000 0.00000 0.00000 0.00000 1.94836 A17 1.85794 -0.00000 0.00000 -0.00000 -0.00000 1.85794 A18 1.92054 0.00000 0.00000 0.00000 0.00000 1.92054 A19 1.91221 -0.00000 0.00000 -0.00000 -0.00000 1.91221 A20 1.88230 -0.00000 0.00000 -0.00000 -0.00000 1.88230 A21 1.92776 0.00000 0.00000 0.00000 0.00000 1.92777 A22 1.89945 0.00000 0.00000 0.00000 0.00000 1.89945 A23 1.87787 -0.00000 0.00000 -0.00000 -0.00000 1.87787 A24 1.89341 -0.00000 0.00000 -0.00000 -0.00000 1.89340 A25 1.95312 -0.00000 0.00000 -0.00000 -0.00000 1.95312 A26 1.91163 -0.00000 0.00000 -0.00000 -0.00000 1.91163 A27 2.13272 0.00000 0.00000 0.00000 0.00000 2.13272 A28 2.11511 -0.00000 0.00000 -0.00000 -0.00000 2.11511 A29 2.03535 -0.00000 0.00000 -0.00000 -0.00000 2.03535 A30 1.91672 -0.00000 0.00000 -0.00000 -0.00000 1.91672 A31 1.92916 0.00000 0.00000 0.00000 0.00000 1.92916 A32 1.91893 -0.00000 0.00000 -0.00000 -0.00000 1.91892 A33 1.90343 -0.00000 0.00000 -0.00000 -0.00000 1.90343 A34 1.89925 0.00000 0.00000 0.00000 0.00000 1.89925 A35 1.89592 -0.00000 0.00000 -0.00000 -0.00000 1.89592 A36 1.98865 -0.00000 0.00000 -0.00001 -0.00001 1.98864 A37 2.11413 0.00000 0.00000 0.00000 0.00000 2.11413 A38 2.18040 0.00000 0.00000 0.00001 0.00001 2.18041 A39 2.07461 0.00000 0.00000 0.00000 0.00000 2.07461 A40 2.04853 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-0.00438 D121 0.00268 -0.00000 0.00000 -0.00000 -0.00000 0.00268 D122 3.14121 -0.00000 0.00000 -0.00000 -0.00000 3.14121 D123 -3.14047 -0.00000 0.00000 -0.00000 -0.00000 -3.14047 D124 -0.00193 -0.00000 0.00000 -0.00000 -0.00000 -0.00193 Item Value Threshold Converged? Maximum Force 0.023293 0.000002 NO RMS Force 0.001445 0.000001 NO Maximum Displacement 0.044392 0.000006 NO RMS Displacement 0.003137 0.000004 NO Predicted change in Energy=-7.325260D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.754362 -1.550942 2.613321 2 9 0 -3.556087 -0.923499 1.740843 3 9 0 -6.939185 -0.985986 -1.490961 4 8 0 -0.784089 0.306855 -1.222012 5 7 0 -2.202623 2.003437 0.786653 6 7 0 1.568310 -1.038682 0.239448 7 7 0 -1.992573 2.743420 -0.321475 8 7 0 -3.827822 3.466184 0.769499 9 7 0 8.709992 0.783337 -1.739698 10 6 0 -1.506850 -0.179939 -0.117450 11 6 0 -0.867974 -1.539129 0.288287 12 6 0 -1.387088 0.832401 1.047099 13 6 0 -2.976701 -0.397457 -0.489815 14 6 0 -0.780878 -2.488542 -0.909295 15 6 0 0.497389 -1.351164 0.898789 16 6 0 -3.935147 -0.763717 0.453092 17 6 0 -3.420727 -0.237681 -1.803063 18 6 0 2.667315 -0.932947 1.068227 19 6 0 -5.270576 -0.967579 0.152975 20 6 0 -4.752477 -0.433248 -2.157937 21 6 0 -3.305821 2.437090 1.415312 22 6 0 2.413060 -1.172946 2.391111 23 6 0 -5.652640 -0.794910 -1.168847 24 6 0 3.972135 -0.574629 0.480855 25 6 0 -2.990972 3.609369 -0.287030 26 6 0 5.155299 -0.656317 1.226946 27 6 0 4.032988 -0.143277 -0.850357 28 6 0 6.372221 -0.307111 0.663365 29 6 0 5.245731 0.206852 -1.424897 30 6 0 6.418776 0.126752 -0.666887 31 6 0 7.679643 0.488101 -1.257410 32 1 0 -1.520860 -1.972672 1.053184 33 1 0 -0.342382 1.141736 1.131201 34 1 0 -1.717686 0.404540 1.993455 35 1 0 -0.119770 -2.067640 -1.667489 36 1 0 -1.769676 -2.646158 -1.345975 37 1 0 -0.382176 -3.454080 -0.591014 38 1 0 -1.022240 1.243435 -1.338122 39 1 0 -2.694744 0.038651 -2.558640 40 1 0 -5.981064 -1.247556 0.920414 41 1 0 -5.094420 -0.310220 -3.178349 42 1 0 -3.675135 1.981974 2.323841 43 1 0 3.091778 -1.141769 3.230442 44 1 0 -3.111777 4.367943 -1.046861 45 1 0 5.132046 -1.006307 2.253230 46 1 0 3.116406 -0.084591 -1.425325 47 1 0 7.286049 -0.373382 1.242879 48 1 0 5.290258 0.542816 -2.454783 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.442395 0.000000 3 F 8.738133 4.679082 0.000000 4 O 4.530786 4.239841 6.295155 0.000000 5 N 4.971326 3.362929 6.046420 2.987535 0.000000 6 N 2.561288 5.341058 8.681853 3.078980 4.875845 7 N 5.882196 4.488210 6.304374 2.865004 1.348943 8 N 7.040429 4.504072 5.883203 4.817861 2.186594 9 N 9.364277 12.864064 15.750845 9.520117 11.267487 10 C 3.801295 2.864525 5.660963 1.406914 2.463460 11 C 2.835118 3.116869 6.350693 2.386566 3.818302 12 C 3.566397 2.875590 6.369777 2.405966 1.450604 13 C 4.988066 2.363946 4.129158 2.416550 2.827164 14 C 3.955360 4.144198 6.365592 2.812837 5.007542 15 C 1.745155 4.162045 7.819647 2.981445 4.307666 16 C 5.222816 1.351857 3.585106 3.725757 3.281775 17 C 6.217754 3.612192 3.610667 2.754269 3.634971 18 C 2.535472 6.259651 9.941684 4.323713 5.693675 19 C 6.534026 2.337251 2.342460 4.862442 4.317501 20 C 7.371528 4.107576 2.352035 4.143888 4.594540 21 C 5.815902 3.385582 5.776262 4.225223 1.341757 22 C 1.715674 6.009641 10.127681 5.046408 5.828227 23 C 7.478372 3.588644 1.339950 4.991943 4.853591 24 C 3.981791 7.640903 11.095683 5.128201 6.698326 25 C 7.004882 4.997851 6.176983 4.080579 2.086459 26 C 4.700068 8.730620 12.400494 6.496263 7.836273 27 C 4.972724 8.057116 11.023118 4.852317 6.794927 28 C 6.075342 10.005607 13.501686 7.425926 8.881542 29 C 6.290424 9.421868 12.243342 6.034062 7.974751 30 C 6.757219 10.314944 13.429535 7.226470 8.942217 31 C 8.191446 11.714255 14.694816 8.465747 10.204589 32 H 2.790792 2.390771 6.066668 3.303876 4.042930 33 H 3.263440 3.868431 7.410853 2.535694 2.078880 34 H 3.212345 2.281933 6.429523 3.349682 2.061069 35 H 4.399593 4.973334 6.906921 2.505593 5.189871 36 H 4.821441 3.960715 5.431484 3.115611 5.133642 37 H 3.896333 4.681357 7.063693 3.834622 5.915782 38 H 5.155459 4.538282 6.324865 0.973334 2.546679 39 H 6.416566 4.489231 4.495008 2.347149 3.910697 40 H 6.951542 2.580432 2.607900 5.832215 4.986327 41 H 8.324127 5.190475 2.589806 4.773572 5.425564 42 H 5.673248 2.965777 5.832283 4.872088 2.128778 43 H 2.451892 6.816205 11.087656 6.078257 6.625338 44 H 7.960978 5.997338 6.596274 4.684148 3.127176 45 H 4.426105 8.703623 12.638591 6.985868 8.062678 46 H 4.903070 7.433071 10.096125 3.925357 6.127380 47 H 6.776997 10.867497 14.498498 8.465550 9.792462 48 H 7.116449 9.900059 12.362260 6.202668 8.293587 6 7 8 9 10 6 N 0.000000 7 N 5.224828 0.000000 8 N 7.049328 2.254052 0.000000 9 N 7.631540 10.972611 13.064859 0.000000 10 C 3.212698 2.970452 4.412233 10.389584 0.000000 11 C 2.487632 4.469537 5.834846 10.062008 1.555694 12 C 3.589935 2.427262 3.601535 10.474716 1.547692 13 C 4.647593 3.295748 4.151867 11.812505 1.531806 14 C 2.990048 5.402515 6.896447 10.073300 2.546312 15 C 1.295858 4.945157 6.475416 8.886201 2.534065 16 C 5.514462 4.083328 4.243076 12.926766 2.561824 17 C 5.450133 3.622388 4.527960 12.173777 2.550990 18 C 1.380531 6.096024 7.850376 6.880700 4.404146 19 C 6.839803 4.974125 4.703179 14.216336 3.854756 20 C 6.787220 4.591392 4.962907 13.523797 3.842115 21 C 6.100886 2.198837 1.322343 12.532707 3.526258 22 C 2.315444 6.488887 7.943536 7.780872 4.758638 23 C 7.361035 5.160805 5.024348 14.460358 4.321018 24 C 2.460081 6.872476 8.789245 5.405758 5.525670 25 C 6.532122 1.322065 1.355387 12.124738 4.073111 26 C 3.740033 8.065228 9.894480 4.848652 6.813117 27 C 2.839730 6.702248 8.800255 4.850145 5.588229 28 C 4.877751 8.957981 10.876116 3.525474 7.918687 29 C 4.224313 7.748856 9.887770 3.525981 6.888859 30 C 5.070178 8.815728 10.872340 2.613752 7.950565 31 C 6.474569 9.975681 12.058155 1.175323 9.281026 32 H 3.328285 4.934950 5.914702 10.957469 2.141138 33 H 3.033182 2.720072 4.205019 9.503472 2.159153 34 H 3.994646 3.302246 3.914640 11.082255 2.200452 35 H 2.746776 5.335302 7.093079 9.278901 2.808919 36 H 4.029851 5.490614 6.787630 11.033581 2.767776 37 H 3.213753 6.408981 7.849428 10.096668 3.494159 38 H 3.795753 2.055498 4.153790 9.751375 1.936719 39 H 5.211869 3.579627 4.910026 11.458326 2.723652 40 H 7.582902 5.777390 5.184454 15.067444 4.715460 41 H 7.523561 5.206525 5.608120 13.922191 4.717705 42 H 6.400217 3.226223 2.154569 13.089708 3.916023 43 H 3.358218 7.318568 8.670082 7.744202 5.768958 44 H 7.265632 2.101875 2.150595 12.372698 4.911500 45 H 4.093480 8.452796 10.123431 5.652256 7.097742 46 H 2.465433 5.942878 8.102319 5.669245 4.805634 47 H 5.843118 9.912340 11.767943 3.501625 8.899606 48 H 4.859312 7.901474 10.103537 3.501968 7.224000 11 12 13 14 15 11 C 0.000000 12 C 2.543508 0.000000 13 C 2.521029 2.530123 0.000000 14 C 1.530743 3.901748 3.061085 0.000000 15 C 1.507401 2.888115 3.860968 2.489329 0.000000 16 C 3.167961 3.064808 1.393499 3.844547 4.493453 17 C 3.547402 3.661173 1.395460 3.582458 4.887891 18 C 3.670698 4.422113 5.879554 4.268547 2.216347 19 C 4.441609 4.372741 2.449507 4.857895 5.828619 20 C 4.721901 4.816634 2.436657 4.642946 6.143878 21 C 4.798292 2.528269 3.431105 6.003415 5.392780 22 C 3.914223 4.502101 6.160409 4.777521 2.434868 23 C 5.056692 5.074790 2.789213 5.164284 6.512096 24 C 4.939028 5.569708 7.018540 5.309116 3.584905 25 C 5.598674 3.473312 4.011980 6.515847 6.179136 26 C 6.159566 6.712038 8.315269 6.569533 4.720872 27 C 5.221527 5.824905 7.023556 5.355096 4.125406 28 C 7.353840 7.851918 9.420208 7.641905 5.971526 29 C 6.584895 7.106080 8.297467 6.622009 5.511233 30 C 7.535532 8.022918 9.411755 7.663781 6.300667 31 C 8.919675 9.361353 10.720592 8.975634 7.721197 32 H 1.095120 2.808268 2.642275 2.159865 2.117413 33 H 2.858984 1.092782 3.454916 4.187460 2.640792 34 H 2.721664 1.089931 2.897403 4.203984 3.031063 35 H 2.159674 4.169571 3.512617 1.090450 2.734960 36 H 2.170114 4.239523 2.691947 1.092362 3.443190 37 H 2.162453 4.697572 4.010579 1.092029 2.723123 38 H 3.226712 2.447722 2.689250 3.764280 3.747664 39 H 3.732490 3.916805 2.133009 3.573504 4.906640 40 H 5.160261 5.044491 3.426020 5.650648 6.479317 41 H 5.602735 5.736228 3.423531 5.338572 6.998210 42 H 4.941842 2.861249 3.750488 6.230202 5.527254 43 H 4.949121 5.359531 7.156867 5.826549 3.494468 44 H 6.458389 4.456375 4.799748 7.243163 7.037032 45 H 6.336019 6.880022 8.581769 6.867404 4.840814 46 H 4.574651 5.218737 6.172440 4.608046 3.723569 47 H 8.292062 8.758741 10.408018 8.612842 6.867340 48 H 7.055689 7.545461 8.549141 6.959623 6.148593 16 17 18 19 20 16 C 0.000000 17 C 2.373095 0.000000 18 C 6.633215 6.766975 0.000000 19 C 1.383835 2.789405 7.990557 0.000000 20 C 2.755851 1.392027 8.106241 2.427808 0.000000 21 C 3.401042 4.186352 6.867021 4.128623 4.806222 22 C 6.650047 7.245612 1.368308 8.005604 8.519737 23 C 2.362507 2.386246 8.616565 1.386723 1.385421 24 C 7.909592 7.744948 1.475112 9.256869 9.116034 25 C 4.534659 4.157264 7.381434 5.132120 4.790193 26 C 9.123958 9.105187 2.508343 10.485665 10.472403 27 C 8.097846 7.514947 2.483870 9.393746 8.886971 28 C 10.319619 10.099005 3.779142 11.672679 11.477567 29 C 9.421114 8.686088 3.763381 10.698677 10.045459 30 C 10.452321 9.911586 4.266972 11.769057 11.284225 31 C 11.806618 11.137447 5.705384 13.107875 12.498698 32 H 2.765947 3.844195 4.315329 3.985092 4.808791 33 H 4.122930 4.470896 3.656029 5.449150 5.722582 34 H 2.941883 4.210266 4.676874 4.230024 5.210173 35 H 4.555676 3.776697 4.066880 5.572704 4.936977 36 H 3.386664 2.955615 5.333887 4.161824 3.801757 37 H 4.577315 4.587709 4.290522 5.534678 5.538971 38 H 3.965115 2.857029 4.913244 5.016006 4.171095 39 H 3.354538 1.083655 6.545979 3.873018 2.148841 40 H 2.153663 3.872015 8.655362 1.082655 3.413030 41 H 3.838872 2.167470 8.869370 3.400129 1.083191 42 H 3.332586 4.692860 7.092249 3.994741 5.203874 43 H 7.565334 8.280475 2.213357 8.912357 9.543006 44 H 5.409412 4.677507 8.122250 5.879441 5.194018 45 H 9.247342 9.497064 2.735784 10.612592 10.839307 46 H 7.328988 6.549827 2.671926 8.579754 7.910601 47 H 11.255726 11.132440 4.655784 12.617836 12.509806 48 H 9.760680 8.770130 4.633498 10.982391 10.094421 21 22 23 24 25 21 C 0.000000 22 C 6.833019 0.000000 23 C 4.757233 8.824496 0.000000 24 C 7.931728 2.537277 9.767617 0.000000 25 C 2.090774 7.697178 5.221088 8.159679 0.000000 26 C 9.010838 3.023584 11.071160 1.401143 9.319331 27 C 8.102449 3.767161 9.712747 1.400676 7.983465 28 C 10.087644 4.405647 12.173423 2.421835 10.193697 29 C 9.282769 4.948715 10.947310 2.421704 8.984161 30 C 10.209848 5.204452 12.116952 2.792006 10.040731 31 C 11.472682 6.618737 13.394168 4.230435 11.160017 32 H 4.771082 4.231471 4.836956 5.696937 5.925925 33 H 3.246634 3.812819 6.102431 4.688701 3.887882 34 H 2.643423 4.439556 5.188709 5.968316 4.134344 35 H 6.320378 4.867026 5.699222 4.856764 6.509831 36 H 5.985304 5.799263 4.305334 6.371573 6.461002 37 H 6.875967 4.680810 5.931514 5.329181 7.535950 38 H 3.771067 5.616704 5.062026 5.617635 3.252437 39 H 4.681690 7.215100 3.372758 7.352682 4.242404 40 H 4.580226 8.522314 2.162814 9.985601 5.829948 41 H 5.643450 9.387516 2.141176 9.780701 5.305413 42 H 1.081180 6.857417 4.880624 8.271249 3.151689 43 H 7.551967 1.079864 9.794840 2.942262 8.482085 44 H 3.134987 8.546633 5.755513 8.771816 1.080450 45 H 9.151868 2.727574 11.316570 2.161724 9.681984 46 H 7.461440 4.030433 8.801506 2.146143 7.227803 47 H 10.959753 5.069887 13.168287 3.406348 11.127448 48 H 9.615533 5.891077 11.099106 3.406479 9.092946 26 27 28 29 30 26 C 0.000000 27 C 2.416191 0.000000 28 C 1.385809 2.791094 0.000000 29 C 2.790252 1.386878 2.427751 0.000000 30 C 2.407524 2.408020 1.399991 1.398939 0.000000 31 C 3.722101 3.723228 2.455829 2.455826 1.438429 32 H 6.806915 6.149422 8.076310 7.528477 8.390713 33 H 5.785037 4.972092 6.885050 6.215678 7.069410 34 H 6.996490 6.438759 8.229348 7.759728 8.564846 35 H 6.180287 4.649332 7.118869 5.832733 6.969158 36 H 7.650795 6.338846 8.706266 7.573759 8.671848 37 H 6.464989 5.524704 7.556371 6.765436 7.686421 38 H 6.953461 5.264620 7.815894 6.353700 7.554221 39 H 8.742815 6.943610 9.628641 8.022769 9.308209 40 H 11.156259 10.229189 12.391697 11.561000 12.576339 41 H 11.161683 9.421094 12.093082 10.500509 11.792035 42 H 9.281181 8.602755 10.437741 9.837985 10.689871 43 H 2.916810 4.305321 4.248276 5.303817 5.278943 44 H 9.937703 8.452065 10.711080 9.343743 10.438560 45 H 1.084570 3.403675 2.134146 3.874699 3.386233 46 H 3.393891 1.083584 3.874593 2.149178 3.394929 47 H 2.149512 3.875176 1.084117 3.408312 2.156270 48 H 3.874437 2.150728 3.408205 1.084214 2.154817 31 32 33 34 35 31 C 0.000000 32 H 9.800180 0.000000 33 H 8.395570 3.330831 0.000000 34 H 9.944089 2.563978 1.782807 0.000000 35 H 8.217715 3.061721 4.264073 4.697607 0.000000 36 H 9.955956 2.504288 4.745704 4.523411 1.777707 37 H 8.998767 2.488886 4.908068 4.832391 1.774788 38 H 8.734977 4.038603 2.563222 3.505252 3.447630 39 H 10.465330 4.297522 4.512797 4.670127 3.443995 40 H 13.941677 4.520712 6.127633 4.696513 6.459454 41 H 12.942335 5.782729 6.577406 6.217779 5.488020 42 H 11.999500 4.679177 3.638081 2.535560 6.706020 43 H 6.621617 5.167909 4.627597 5.201168 5.929672 44 H 11.469623 6.866193 4.777230 5.186095 7.124185 45 H 4.587821 6.828992 5.986851 6.998342 6.639280 46 H 4.602098 5.586779 4.472462 5.941022 3.803152 47 H 2.673671 8.952953 7.778239 9.068393 8.135534 48 H 2.673174 8.063798 6.704074 8.301639 6.058277 36 37 38 39 40 36 H 0.000000 37 H 1.774221 0.000000 38 H 3.960765 4.799427 0.000000 39 H 3.087800 4.628034 2.395504 0.000000 40 H 4.982810 6.204894 5.991323 4.955608 0.000000 41 H 4.457368 6.227632 4.731061 2.502838 4.297045 42 H 6.206282 6.992184 4.581840 5.345680 4.209131 43 H 6.844013 5.658503 6.594401 8.269867 9.362899 44 H 7.147610 8.297142 3.770086 4.604581 6.605817 45 H 7.954694 6.669929 7.472241 9.246874 11.195348 46 H 5.517401 4.928448 4.347373 5.921914 9.466728 47 H 9.688851 8.464959 8.848917 10.688197 13.299791 48 H 7.825706 7.185076 6.448677 8.001577 11.901264 41 42 43 44 45 41 H 0.000000 42 H 6.127204 0.000000 43 H 10.429666 7.508049 0.000000 44 H 5.509930 4.167956 9.334685 0.000000 45 H 11.600310 9.300604 2.266272 10.379489 0.000000 46 H 8.398909 8.028198 4.774348 7.665414 4.294662 47 H 13.146378 11.263380 4.704544 11.654950 2.461936 48 H 10.444748 10.260833 6.323996 9.338524 4.958850 46 47 48 46 H 0.000000 47 H 4.958693 0.000000 48 H 2.485771 4.300617 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2892495 0.0617233 0.0598275 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3107.3483752628 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : TetraHydroFuran, Eps= 7.425700 Eps(inf)= 1.974025 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-44069.chk" B after Tr= 0.000427 0.000146 -0.000219 Rot= 1.000000 -0.000006 -0.000012 -0.000010 Ang= -0.00 deg. ExpMin= 1.17D-01 ExpMax= 2.19D+04 ExpMxC= 3.30D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 1009 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 1009 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= 41425968. Iteration 1 A*A^-1 deviation from unit magnitude is 3.11D-15 for 2399. Iteration 1 A*A^-1 deviation from orthogonality is 3.26D-15 for 1473 492. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 3318. Iteration 1 A^-1*A deviation from orthogonality is 2.66D-15 for 3685 241. Error on total polarization charges = 0.00946 SCF Done: E(RM062X) = -1794.87932452 A.U. after 10 cycles NFock= 10 Conv=0.84D-08 -V/T= 2.0070 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000038567 0.000001595 0.000002659 2 9 0.000002304 -0.000004114 -0.000000337 3 9 0.000002730 0.000001836 0.000001154 4 8 0.000005337 -0.000001911 0.000005654 5 7 0.000021170 0.000016082 0.000026190 6 7 0.000002973 0.000008035 -0.000011880 7 7 -0.000003328 -0.000003547 -0.000001498 8 7 -0.000000002 -0.000005071 0.000005166 9 7 -0.035992721 -0.010309976 0.016848662 10 6 0.000002963 0.000003172 -0.000006177 11 6 -0.000000109 -0.000000652 -0.000004001 12 6 -0.000003915 -0.000008681 -0.000008370 13 6 -0.000004918 0.000012819 0.000009989 14 6 0.000010841 -0.000001405 -0.000002478 15 6 0.000018075 -0.000004982 -0.000013714 16 6 -0.000002513 0.000005219 0.000000628 17 6 0.000002013 -0.000009769 -0.000002782 18 6 0.000014921 -0.000003759 -0.000044106 19 6 0.000000968 -0.000001055 0.000000291 20 6 0.000000461 0.000003159 0.000000427 21 6 -0.000012586 -0.000010702 -0.000005907 22 6 -0.000013335 0.000003877 0.000028351 23 6 -0.000002538 -0.000000333 -0.000000259 24 6 -0.000100548 -0.000023301 0.000046200 25 6 -0.000000253 -0.000001414 0.000003431 26 6 0.000168638 0.000017570 -0.000007808 27 6 0.000101728 0.000058124 -0.000114473 28 6 -0.000012611 -0.000135548 0.000418839 29 6 -0.000373811 0.000029180 -0.000246163 30 6 0.000899987 0.000256774 -0.000415389 31 6 0.035219120 0.010094090 -0.016488282 32 1 -0.000011078 0.000000323 -0.000011053 33 1 -0.000000189 0.000003076 -0.000000659 34 1 0.000003817 -0.000004101 0.000002125 35 1 -0.000003823 0.000004089 -0.000004409 36 1 0.000000194 -0.000000641 0.000001689 37 1 0.000003344 0.000001762 -0.000004912 38 1 -0.000007306 0.000001135 -0.000003184 39 1 -0.000000953 0.000003323 0.000000519 40 1 0.000000211 -0.000000638 0.000000014 41 1 -0.000000208 0.000002474 0.000000685 42 1 0.000003813 0.000001409 0.000006874 43 1 0.000002191 -0.000005647 0.000003025 44 1 -0.000000301 0.000001018 0.000005830 45 1 0.000019609 0.000002479 -0.000013054 46 1 0.000013135 0.000005730 -0.000010980 47 1 -0.000009397 -0.000001820 -0.000007144 48 1 -0.000002666 0.000000717 0.000010615 ------------------------------------------------------------------- Cartesian Forces: Max 0.035992721 RMS 0.004788087 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.041057245 RMS 0.002547097 Search for a local minimum. Step number 161 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 63 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 -1 0 0 0 -1 0 0 Use linear search instead of GDIIS. Skip linear search -- no minimum in search direction. Steepest descent instead of Quadratic search. Steepest descent step scaled to max of 0.05000. Iteration 1 RMS(Cart)= 0.00313900 RMS(Int)= 0.00000014 Iteration 2 RMS(Cart)= 0.00000029 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29787 0.00002 0.00000 0.00002 0.00002 3.29789 R2 3.24215 -0.00004 0.00000 -0.00005 -0.00005 3.24211 R3 2.55464 0.00000 0.00000 0.00000 0.00000 2.55464 R4 2.53214 -0.00000 0.00000 -0.00000 -0.00000 2.53213 R5 2.65868 -0.00000 0.00000 -0.00000 -0.00000 2.65868 R6 1.83934 0.00000 0.00000 0.00000 0.00000 1.83934 R7 2.54913 0.00000 0.00000 0.00000 0.00000 2.54913 R8 2.74124 -0.00000 0.00000 -0.00001 -0.00001 2.74124 R9 2.53555 0.00000 0.00000 0.00000 0.00000 2.53555 R10 2.44882 -0.00002 0.00000 -0.00003 -0.00003 2.44879 R11 2.60883 -0.00002 0.00000 -0.00002 -0.00002 2.60880 R12 2.49834 -0.00000 0.00000 -0.00000 -0.00000 2.49834 R13 2.49887 -0.00000 0.00000 -0.00000 -0.00000 2.49886 R14 2.56131 0.00000 0.00000 0.00000 0.00000 2.56131 R15 2.22104 -0.04106 0.00000 -0.05000 -0.05000 2.17104 R16 2.93984 -0.00000 0.00000 -0.00000 -0.00000 2.93984 R17 2.92471 0.00000 0.00000 0.00000 0.00000 2.92472 R18 2.89469 -0.00000 0.00000 -0.00000 -0.00000 2.89469 R19 2.89268 0.00000 0.00000 0.00000 0.00000 2.89269 R20 2.84857 -0.00000 0.00000 -0.00001 -0.00001 2.84857 R21 2.06948 -0.00000 0.00000 -0.00000 -0.00000 2.06948 R22 2.06506 0.00000 0.00000 0.00000 0.00000 2.06506 R23 2.05967 0.00000 0.00000 0.00000 0.00000 2.05967 R24 2.63333 -0.00000 0.00000 -0.00000 -0.00000 2.63333 R25 2.63704 0.00000 0.00000 0.00000 0.00000 2.63704 R26 2.06065 0.00000 0.00000 0.00000 0.00000 2.06065 R27 2.06427 -0.00000 0.00000 -0.00000 -0.00000 2.06426 R28 2.06364 -0.00000 0.00000 -0.00000 -0.00000 2.06364 R29 2.61507 -0.00000 0.00000 -0.00000 -0.00000 2.61507 R30 2.63055 -0.00000 0.00000 -0.00000 -0.00000 2.63055 R31 2.04781 -0.00000 0.00000 -0.00000 -0.00000 2.04781 R32 2.58573 0.00001 0.00000 0.00002 0.00002 2.58574 R33 2.78756 -0.00008 0.00000 -0.00010 -0.00010 2.78746 R34 2.62053 0.00000 0.00000 0.00000 0.00000 2.62053 R35 2.04592 -0.00000 0.00000 -0.00000 -0.00000 2.04592 R36 2.61807 0.00000 0.00000 0.00000 0.00000 2.61807 R37 2.04693 -0.00000 0.00000 -0.00000 -0.00000 2.04693 R38 2.04313 0.00000 0.00000 0.00000 0.00000 2.04313 R39 2.04065 0.00000 0.00000 0.00001 0.00001 2.04065 R40 2.64778 0.00013 0.00000 0.00015 0.00015 2.64793 R41 2.64689 0.00012 0.00000 0.00015 0.00015 2.64704 R42 2.04175 -0.00000 0.00000 -0.00000 -0.00000 2.04175 R43 2.61880 -0.00016 0.00000 -0.00019 -0.00019 2.61861 R44 2.04954 -0.00001 0.00000 -0.00002 -0.00002 2.04953 R45 2.62082 -0.00015 0.00000 -0.00019 -0.00019 2.62063 R46 2.04768 -0.00001 0.00000 -0.00001 -0.00001 2.04767 R47 2.64560 0.00030 0.00000 0.00037 0.00037 2.64597 R48 2.04868 -0.00001 0.00000 -0.00001 -0.00001 2.04867 R49 2.64361 0.00031 0.00000 0.00038 0.00038 2.64399 R50 2.04887 -0.00001 0.00000 -0.00001 -0.00001 2.04885 R51 2.71824 -0.00088 0.00000 -0.00107 -0.00107 2.71716 A1 1.56069 0.00000 0.00000 0.00001 0.00001 1.56070 A2 1.87643 -0.00000 0.00000 -0.00000 -0.00000 1.87643 A3 2.09762 -0.00000 0.00000 -0.00000 -0.00000 2.09762 A4 1.91306 0.00000 0.00000 0.00000 0.00000 1.91307 A5 2.26404 0.00000 0.00000 0.00000 0.00000 2.26404 A6 1.95078 -0.00002 0.00000 -0.00003 -0.00003 1.95075 A7 1.79293 -0.00000 0.00000 -0.00000 -0.00000 1.79293 A8 1.79177 0.00000 0.00000 0.00000 0.00000 1.79177 A9 1.87139 -0.00000 0.00000 -0.00000 -0.00000 1.87139 A10 1.90146 -0.00000 0.00000 -0.00000 -0.00000 1.90146 A11 1.92968 0.00000 0.00000 0.00000 0.00000 1.92968 A12 1.92139 0.00000 0.00000 0.00000 0.00000 1.92139 A13 1.91070 -0.00000 0.00000 -0.00000 -0.00000 1.91070 A14 1.92841 -0.00000 0.00000 -0.00000 -0.00000 1.92841 A15 1.94036 0.00000 0.00000 0.00000 0.00000 1.94036 A16 1.94836 -0.00000 0.00000 -0.00000 -0.00000 1.94836 A17 1.85794 0.00000 0.00000 0.00000 0.00000 1.85794 A18 1.92054 -0.00000 0.00000 -0.00000 -0.00000 1.92054 A19 1.91221 -0.00000 0.00000 -0.00000 -0.00000 1.91221 A20 1.88230 0.00000 0.00000 0.00000 0.00000 1.88230 A21 1.92777 -0.00000 0.00000 -0.00000 -0.00000 1.92776 A22 1.89945 -0.00000 0.00000 -0.00000 -0.00000 1.89945 A23 1.87787 0.00000 0.00000 0.00000 0.00000 1.87787 A24 1.89340 0.00000 0.00000 0.00000 0.00000 1.89340 A25 1.95312 0.00000 0.00000 0.00000 0.00000 1.95313 A26 1.91163 -0.00000 0.00000 -0.00000 -0.00000 1.91163 A27 2.13272 -0.00000 0.00000 -0.00000 -0.00000 2.13272 A28 2.11511 0.00000 0.00000 0.00000 0.00000 2.11511 A29 2.03535 0.00000 0.00000 0.00000 0.00000 2.03535 A30 1.91672 0.00000 0.00000 0.00000 0.00000 1.91672 A31 1.92916 -0.00000 0.00000 -0.00000 -0.00000 1.92916 A32 1.91892 0.00000 0.00000 0.00000 0.00000 1.91892 A33 1.90343 0.00000 0.00000 0.00000 0.00000 1.90343 A34 1.89925 0.00000 0.00000 0.00000 0.00000 1.89925 A35 1.89592 0.00000 0.00000 0.00000 0.00000 1.89592 A36 1.98864 0.00001 0.00000 0.00001 0.00001 1.98865 A37 2.11413 0.00000 0.00000 0.00000 0.00000 2.11413 A38 2.18041 -0.00001 0.00000 -0.00001 -0.00001 2.18040 A39 2.07461 -0.00000 0.00000 -0.00000 -0.00000 2.07460 A40 2.04853 0.00000 0.00000 0.00000 0.00000 2.04853 A41 2.16002 -0.00000 0.00000 -0.00000 -0.00000 2.16002 A42 2.12733 -0.00000 0.00000 -0.00000 -0.00000 2.12733 A43 2.06258 0.00000 0.00000 0.00000 0.00000 2.06258 A44 2.09324 0.00000 0.00000 0.00000 0.00000 2.09324 A45 2.00319 0.00003 0.00000 0.00004 0.00004 2.00323 A46 2.07571 -0.00002 0.00000 -0.00003 -0.00003 2.07568 A47 2.20426 -0.00001 0.00000 -0.00001 -0.00001 2.20425 A48 2.04234 -0.00000 0.00000 -0.00000 -0.00000 2.04233 A49 2.11491 0.00000 0.00000 0.00000 0.00000 2.11491 A50 2.12594 0.00000 0.00000 0.00000 0.00000 2.12594 A51 2.06721 -0.00000 0.00000 -0.00000 -0.00000 2.06721 A52 2.12494 -0.00000 0.00000 -0.00000 -0.00000 2.12494 A53 2.09104 0.00000 0.00000 0.00000 0.00000 2.09104 A54 1.92545 -0.00000 0.00000 -0.00000 -0.00000 1.92545 A55 2.13947 0.00000 0.00000 0.00000 0.00000 2.13948 A56 2.21824 0.00000 0.00000 0.00000 0.00000 2.21824 A57 1.92145 -0.00002 0.00000 -0.00002 -0.00002 1.92142 A58 2.10987 0.00001 0.00000 0.00001 0.00001 2.10988 A59 2.25183 0.00001 0.00000 0.00002 0.00002 2.25185 A60 2.06681 -0.00000 0.00000 -0.00000 -0.00000 2.06681 A61 2.08225 -0.00000 0.00000 -0.00000 -0.00000 2.08225 A62 2.13413 0.00000 0.00000 0.00000 0.00000 2.13413 A63 2.11853 -0.00004 0.00000 -0.00004 -0.00004 2.11849 A64 2.08481 -0.00006 0.00000 -0.00007 -0.00007 2.08474 A65 2.07985 0.00009 0.00000 0.00011 0.00011 2.07996 A66 2.00136 0.00000 0.00000 0.00000 0.00000 2.00136 A67 2.12467 -0.00000 0.00000 -0.00000 -0.00000 2.12467 A68 2.15715 0.00000 0.00000 0.00000 0.00000 2.15715 A69 2.10630 0.00001 0.00000 0.00001 0.00001 2.10631 A70 2.09969 0.00001 0.00000 0.00002 0.00002 2.09971 A71 2.07712 -0.00002 0.00000 -0.00003 -0.00003 2.07709 A72 2.10535 0.00001 0.00000 0.00001 0.00001 2.10537 A73 2.07628 0.00001 0.00000 0.00001 0.00001 2.07629 A74 2.10155 -0.00002 0.00000 -0.00003 -0.00003 2.10152 A75 2.08715 -0.00009 0.00000 -0.00011 -0.00011 2.08704 A76 2.10296 0.00004 0.00000 0.00005 0.00005 2.10302 A77 2.09305 0.00005 0.00000 0.00006 0.00006 2.09311 A78 2.08784 -0.00009 0.00000 -0.00011 -0.00011 2.08773 A79 2.10325 0.00005 0.00000 0.00005 0.00005 2.10331 A80 2.09209 0.00005 0.00000 0.00006 0.00006 2.09215 A81 2.09985 0.00007 0.00000 0.00009 0.00009 2.09994 A82 2.09103 -0.00004 0.00000 -0.00005 -0.00005 2.09099 A83 2.09230 -0.00003 0.00000 -0.00004 -0.00004 2.09226 A84 3.14138 -0.00000 0.00000 -0.00000 -0.00000 3.14138 A85 3.14155 -0.00000 0.00000 -0.00000 -0.00000 3.14155 D1 0.00635 -0.00000 0.00000 -0.00000 -0.00000 0.00635 D2 -3.13710 0.00000 0.00000 0.00000 0.00000 -3.13709 D3 -0.00627 0.00000 0.00000 0.00000 0.00000 -0.00627 D4 3.12704 -0.00000 0.00000 -0.00000 -0.00000 3.12704 D5 -2.89435 -0.00001 0.00000 -0.00001 -0.00001 -2.89436 D6 -0.81539 -0.00000 0.00000 -0.00001 -0.00001 -0.81539 D7 1.30700 -0.00000 0.00000 -0.00000 -0.00000 1.30700 D8 3.02952 -0.00001 0.00000 -0.00001 -0.00001 3.02951 D9 0.01423 0.00000 0.00000 0.00000 0.00000 0.01423 D10 -1.02136 0.00001 0.00000 0.00001 0.00001 -1.02135 D11 1.05545 0.00000 0.00000 0.00001 0.00001 1.05545 D12 3.12536 0.00000 0.00000 0.00001 0.00001 3.12536 D13 1.96534 -0.00000 0.00000 -0.00000 -0.00000 1.96534 D14 -2.24104 -0.00000 0.00000 -0.00000 -0.00000 -2.24104 D15 -0.17113 -0.00000 0.00000 -0.00000 -0.00000 -0.17113 D16 -0.02008 -0.00000 0.00000 -0.00000 -0.00000 -0.02008 D17 3.12800 0.00000 0.00000 0.00000 0.00000 3.12800 D18 -3.01962 0.00001 0.00000 0.00001 0.00001 -3.01962 D19 0.12845 0.00001 0.00000 0.00001 0.00001 0.12846 D20 -0.00448 0.00000 0.00000 0.00000 0.00000 -0.00448 D21 3.13905 -0.00000 0.00000 -0.00000 -0.00000 3.13905 D22 -0.00056 -0.00000 0.00000 -0.00000 -0.00000 -0.00056 D23 -3.13526 0.00000 0.00000 0.00000 0.00000 -3.13526 D24 -0.00420 -0.00000 0.00000 -0.00000 -0.00000 -0.00420 D25 3.13209 -0.00000 0.00000 -0.00000 -0.00000 3.13209 D26 0.01615 0.00000 0.00000 0.00000 0.00000 0.01615 D27 -3.13229 -0.00000 0.00000 -0.00000 -0.00000 -3.13229 D28 -0.00732 -0.00000 0.00000 -0.00000 -0.00000 -0.00732 D29 3.13969 -0.00000 0.00000 -0.00000 -0.00000 3.13968 D30 -0.92533 0.00001 0.00000 0.00001 0.00001 -0.92532 D31 1.22655 0.00001 0.00000 0.00001 0.00001 1.22656 D32 -3.00682 0.00001 0.00000 0.00001 0.00001 -3.00681 D33 -2.99142 0.00001 0.00000 0.00001 0.00001 -2.99141 D34 -0.83953 0.00001 0.00000 0.00001 0.00001 -0.83953 D35 1.21027 0.00001 0.00000 0.00001 0.00001 1.21028 D36 1.16866 0.00001 0.00000 0.00001 0.00001 1.16867 D37 -2.96264 0.00001 0.00000 0.00001 0.00001 -2.96263 D38 -0.91283 0.00001 0.00000 0.00001 0.00001 -0.91282 D39 1.29079 0.00000 0.00000 0.00000 0.00000 1.29080 D40 -0.78969 0.00000 0.00000 0.00001 0.00001 -0.78968 D41 -2.90068 0.00000 0.00000 0.00000 0.00000 -2.90068 D42 -2.94489 0.00000 0.00000 0.00000 0.00000 -2.94489 D43 1.25782 0.00000 0.00000 0.00000 0.00000 1.25782 D44 -0.85318 0.00000 0.00000 0.00000 0.00000 -0.85318 D45 -0.83236 0.00000 0.00000 0.00000 0.00000 -0.83236 D46 -2.91284 0.00000 0.00000 0.00000 0.00000 -2.91284 D47 1.25935 0.00000 0.00000 0.00000 0.00000 1.25935 D48 -3.04173 0.00000 0.00000 0.00000 0.00000 -3.04172 D49 0.10131 0.00001 0.00000 0.00001 0.00001 0.10131 D50 1.18354 0.00001 0.00000 0.00001 0.00001 1.18355 D51 -1.95661 0.00001 0.00000 0.00001 0.00001 -1.95660 D52 -0.93533 0.00000 0.00000 0.00000 0.00000 -0.93532 D53 2.20771 0.00001 0.00000 0.00001 0.00001 2.20771 D54 1.10746 -0.00000 0.00000 -0.00000 -0.00000 1.10745 D55 -0.99345 -0.00000 0.00000 -0.00000 -0.00000 -0.99345 D56 -3.08643 -0.00000 0.00000 -0.00000 -0.00000 -3.08644 D57 -1.06027 -0.00000 0.00000 -0.00000 -0.00000 -1.06028 D58 3.12201 -0.00000 0.00000 -0.00000 -0.00000 3.12200 D59 1.02902 -0.00000 0.00000 -0.00000 -0.00000 1.02902 D60 -3.12697 -0.00000 0.00000 -0.00000 -0.00000 -3.12698 D61 1.05531 -0.00000 0.00000 -0.00000 -0.00000 1.05530 D62 -1.03768 -0.00000 0.00000 -0.00000 -0.00000 -1.03769 D63 1.85895 0.00000 0.00000 0.00001 0.00001 1.85896 D64 -1.28471 0.00001 0.00000 0.00001 0.00001 -1.28470 D65 -2.26114 0.00001 0.00000 0.00001 0.00001 -2.26113 D66 0.87839 0.00001 0.00000 0.00001 0.00001 0.87840 D67 -0.17612 0.00000 0.00000 0.00001 0.00001 -0.17611 D68 2.96341 0.00001 0.00000 0.00001 0.00001 2.96341 D69 0.00789 0.00000 0.00000 0.00000 0.00000 0.00789 D70 3.14076 0.00000 0.00000 0.00000 0.00000 3.14076 D71 -3.13508 -0.00000 0.00000 -0.00000 -0.00000 -3.13508 D72 -0.00221 -0.00000 0.00000 -0.00000 -0.00000 -0.00222 D73 3.14015 -0.00000 0.00000 -0.00000 -0.00000 3.14014 D74 0.00760 -0.00000 0.00000 -0.00000 -0.00000 0.00760 D75 -0.00008 0.00000 0.00000 0.00000 0.00000 -0.00008 D76 -3.13262 0.00000 0.00000 0.00000 0.00000 -3.13262 D77 3.13588 0.00000 0.00000 0.00000 0.00000 3.13588 D78 -0.00388 0.00000 0.00000 0.00000 0.00000 -0.00388 D79 0.00289 0.00000 0.00000 0.00000 0.00000 0.00289 D80 -3.13687 0.00000 0.00000 0.00000 0.00000 -3.13687 D81 0.00152 -0.00000 0.00000 -0.00000 -0.00000 0.00152 D82 -3.13979 0.00000 0.00000 0.00000 0.00000 -3.13979 D83 3.13390 0.00000 0.00000 0.00000 0.00000 3.13390 D84 -0.00740 0.00000 0.00000 0.00000 0.00000 -0.00740 D85 0.00529 -0.00000 0.00000 -0.00000 -0.00000 0.00529 D86 -3.12715 0.00000 0.00000 0.00000 0.00000 -3.12715 D87 3.13940 -0.00000 0.00000 -0.00001 -0.00001 3.13939 D88 0.00695 -0.00000 0.00000 -0.00000 -0.00000 0.00695 D89 -2.96476 0.00001 0.00000 0.00001 0.00001 -2.96475 D90 0.17688 0.00001 0.00000 0.00001 0.00001 0.17689 D91 0.18460 0.00001 0.00000 0.00001 0.00001 0.18461 D92 -2.95695 0.00001 0.00000 0.00001 0.00001 -2.95694 D93 3.14090 -0.00000 0.00000 -0.00000 -0.00000 3.14090 D94 -0.00131 0.00000 0.00000 0.00000 0.00000 -0.00131 D95 -0.00253 0.00000 0.00000 0.00000 0.00000 -0.00253 D96 3.13845 0.00000 0.00000 0.00000 0.00000 3.13845 D97 3.14017 -0.00000 0.00000 -0.00000 -0.00000 3.14017 D98 -0.00080 -0.00000 0.00000 -0.00000 -0.00000 -0.00080 D99 -0.00171 -0.00000 0.00000 -0.00000 -0.00000 -0.00171 D100 3.14051 -0.00000 0.00000 -0.00000 -0.00000 3.14051 D101 -3.13365 0.00000 0.00000 0.00000 0.00000 -3.13365 D102 0.02080 0.00000 0.00000 0.00000 0.00000 0.02080 D103 0.00790 0.00000 0.00000 0.00000 0.00000 0.00790 D104 -3.12083 0.00000 0.00000 0.00000 0.00000 -3.12083 D105 3.13526 -0.00000 0.00000 -0.00000 -0.00000 3.13525 D106 -0.00367 -0.00000 0.00000 -0.00000 -0.00000 -0.00367 D107 -0.00629 -0.00000 0.00000 -0.00000 -0.00000 -0.00630 D108 3.13797 -0.00000 0.00000 -0.00000 -0.00000 3.13797 D109 -0.00424 0.00000 0.00000 0.00000 0.00000 -0.00424 D110 -3.13946 0.00000 0.00000 0.00000 0.00000 -3.13946 D111 3.12466 0.00000 0.00000 0.00000 0.00000 3.12466 D112 -0.01056 0.00000 0.00000 0.00000 0.00000 -0.01056 D113 0.00107 0.00000 0.00000 0.00000 0.00000 0.00107 D114 -3.13896 0.00000 0.00000 0.00000 0.00000 -3.13896 D115 3.13996 -0.00000 0.00000 -0.00000 -0.00000 3.13996 D116 -0.00007 0.00000 0.00000 0.00000 0.00000 -0.00007 D117 -0.00110 -0.00000 0.00000 -0.00000 -0.00000 -0.00110 D118 -3.13964 -0.00000 0.00000 -0.00000 -0.00000 -3.13964 D119 3.13416 -0.00000 0.00000 -0.00000 -0.00000 3.13416 D120 -0.00438 -0.00000 0.00000 -0.00000 -0.00000 -0.00438 D121 0.00268 0.00000 0.00000 0.00000 0.00000 0.00268 D122 3.14121 0.00000 0.00000 0.00000 0.00000 3.14121 D123 -3.14047 -0.00000 0.00000 -0.00000 -0.00000 -3.14047 D124 -0.00193 0.00000 0.00000 0.00000 0.00000 -0.00193 Item Value Threshold Converged? Maximum Force 0.041057 0.000002 NO RMS Force 0.002547 0.000001 NO Maximum Displacement 0.044427 0.000006 NO RMS Displacement 0.003139 0.000004 NO Predicted change in Energy=-1.967185D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.755147 -1.550793 2.613016 2 9 0 -3.555361 -0.923488 1.740835 3 9 0 -6.938696 -0.986131 -1.490716 4 8 0 -0.783636 0.306970 -1.222219 5 7 0 -2.202098 2.003488 0.786546 6 7 0 1.568896 -1.038465 0.239083 7 7 0 -1.992161 2.743472 -0.321605 8 7 0 -3.827366 3.466157 0.769498 9 7 0 8.686483 0.777142 -1.729414 10 6 0 -1.506299 -0.179854 -0.117609 11 6 0 -0.867340 -1.539021 0.288077 12 6 0 -1.386495 0.832491 1.046933 13 6 0 -2.976166 -0.397432 -0.489867 14 6 0 -0.780278 -2.488423 -0.909517 15 6 0 0.498050 -1.351003 0.898491 16 6 0 -3.934527 -0.763728 0.453112 17 6 0 -3.420295 -0.237683 -1.803084 18 6 0 2.667925 -0.932698 1.067805 19 6 0 -5.269969 -0.967646 0.153096 20 6 0 -4.752062 -0.433307 -2.157859 21 6 0 -3.305272 2.437094 1.415280 22 6 0 2.413791 -1.172724 2.390716 23 6 0 -5.652137 -0.795001 -1.168699 24 6 0 3.972641 -0.574316 0.480366 25 6 0 -2.990598 3.609374 -0.287093 26 6 0 5.155901 -0.655990 1.226459 27 6 0 4.033287 -0.142915 -0.850921 28 6 0 6.372713 -0.306753 0.662907 29 6 0 5.245832 0.207287 -1.425595 30 6 0 6.419079 0.127199 -0.667528 31 6 0 7.679381 0.488487 -1.257914 32 1 0 -1.520161 -1.972598 1.053011 33 1 0 -0.341796 1.141871 1.130959 34 1 0 -1.717005 0.404615 1.993313 35 1 0 -0.119240 -2.067485 -1.667752 36 1 0 -1.769098 -2.646078 -1.346132 37 1 0 -0.381513 -3.453944 -0.591270 38 1 0 -1.021836 1.243541 -1.338313 39 1 0 -2.694379 0.038675 -2.558717 40 1 0 -5.980388 -1.247648 0.920589 41 1 0 -5.094086 -0.310300 -3.178246 42 1 0 -3.674500 1.981968 2.323840 43 1 0 3.092566 -1.141525 3.230004 44 1 0 -3.111493 4.367937 -1.046921 45 1 0 5.132711 -1.006008 2.252726 46 1 0 3.116633 -0.084278 -1.425772 47 1 0 7.286579 -0.372994 1.242350 48 1 0 5.290238 0.543275 -2.455471 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.442374 0.000000 3 F 8.738116 4.679081 0.000000 4 O 4.530802 4.239832 6.295155 0.000000 5 N 4.971338 3.362911 6.046412 2.987532 0.000000 6 N 2.561294 5.341019 8.681824 3.078962 4.875817 7 N 5.882211 4.488189 6.304361 2.864993 1.348943 8 N 7.040438 4.504049 5.883180 4.817851 2.186592 9 N 9.337134 12.837348 15.726167 9.495338 11.242561 10 C 3.801305 2.864517 5.660958 1.406913 2.463456 11 C 2.835127 3.116864 6.350681 2.386564 3.818301 12 C 3.566411 2.875576 6.369771 2.405964 1.450601 13 C 4.988068 2.363944 4.129153 2.416550 2.827159 14 C 3.955366 4.144209 6.365594 2.812831 5.007540 15 C 1.745168 4.162025 7.819632 2.981444 4.307661 16 C 5.222806 1.351858 3.585103 3.725755 3.281763 17 C 6.217758 3.612192 3.610664 2.754274 3.634973 18 C 2.535437 6.259580 9.941633 4.323686 5.693630 19 C 6.534010 2.337252 2.342458 4.862441 4.317491 20 C 7.371524 4.107576 2.352034 4.143892 4.594541 21 C 5.815910 3.385563 5.776249 4.225219 1.341758 22 C 1.715650 6.009596 10.127653 5.046418 5.828218 23 C 7.478361 3.588645 1.339948 4.991945 4.853585 24 C 3.981705 7.640780 11.095587 5.128122 6.698226 25 C 7.004895 4.997828 6.176962 4.080565 2.086457 26 C 4.699984 8.730534 12.400456 6.496261 7.836230 27 C 4.972643 8.056926 11.022920 4.852113 6.794731 28 C 6.075163 10.005445 13.501602 7.425879 8.881435 29 C 6.290268 9.421567 12.243006 6.033720 7.974432 30 C 6.757053 10.314728 13.429345 7.226278 8.942007 31 C 8.190713 11.713479 14.694110 8.465038 10.203856 32 H 2.790799 2.390768 6.066646 3.303872 4.042932 33 H 3.263466 3.868418 7.410848 2.535691 2.078877 34 H 3.212349 2.281919 6.429517 3.349681 2.061067 35 H 4.399602 4.973341 6.906928 2.505586 5.189865 36 H 4.821443 3.960734 5.431489 3.115604 5.133640 37 H 3.896335 4.681371 7.063693 3.834616 5.915782 38 H 5.155480 4.538272 6.324863 0.973336 2.546676 39 H 6.416577 4.489231 4.495006 2.347158 3.910705 40 H 6.951521 2.580434 2.607899 5.832213 4.986314 41 H 8.324126 5.190475 2.589806 4.773578 5.425567 42 H 5.673252 2.965765 5.832275 4.872089 2.128780 43 H 2.451878 6.816165 11.087631 6.078270 6.625336 44 H 7.960993 5.997314 6.596248 4.684133 3.127175 45 H 4.426022 8.703530 12.638538 6.985866 8.062641 46 H 4.902967 7.432844 10.095900 3.925124 6.127154 47 H 6.776839 10.867345 14.498415 8.465508 9.792366 48 H 7.116300 9.899747 12.361904 6.202313 8.293250 6 7 8 9 10 6 N 0.000000 7 N 5.224802 0.000000 8 N 7.049298 2.254053 0.000000 9 N 7.604699 10.949056 13.041157 0.000000 10 C 3.212673 2.970440 4.412222 10.363714 0.000000 11 C 2.487611 4.469528 5.834837 10.035458 1.555694 12 C 3.589908 2.427257 3.601530 10.448735 1.547693 13 C 4.647568 3.295733 4.151850 11.787005 1.531805 14 C 2.990030 5.402502 6.896438 10.047672 2.546313 15 C 1.295843 4.945151 6.475407 8.859194 2.534061 16 C 5.514432 4.083310 4.243054 12.900682 2.561820 17 C 5.450113 3.622379 4.527948 12.149459 2.550990 18 C 1.380519 6.095990 7.850332 6.853541 4.404104 19 C 6.839773 4.974109 4.703155 14.190514 3.854752 20 C 6.787198 4.591384 4.962892 13.499750 3.842113 21 C 6.100858 2.198840 1.322342 12.507867 3.526254 22 C 2.315469 6.488890 7.943526 7.753974 4.758634 23 C 7.361009 5.160793 5.024327 14.435445 4.321015 24 C 2.460009 6.872390 8.789149 5.378649 5.525574 25 C 6.532095 1.322064 1.355388 12.101902 4.073097 26 C 3.740027 8.065211 9.894442 4.822454 6.813085 27 C 2.839602 6.702047 8.800058 4.823950 5.588034 28 C 4.877672 8.957916 10.876020 3.500223 7.918594 29 C 4.224086 7.748521 9.887446 3.500732 6.888539 30 C 5.070009 8.815527 10.872135 2.586725 7.950366 31 C 6.473840 9.974987 12.057452 1.148864 9.280285 32 H 3.328266 4.934944 5.914696 10.930624 2.141138 33 H 3.033158 2.720069 4.205016 9.477582 2.159154 34 H 3.994615 3.302243 3.914638 11.055769 2.200453 35 H 2.746763 5.335285 7.093066 9.253997 2.808919 36 H 4.029831 5.490598 6.787619 11.008384 2.767777 37 H 3.213740 6.408969 7.849420 10.071049 3.494162 38 H 3.795738 2.055485 4.153779 9.727381 1.936718 39 H 5.211855 3.579624 4.910021 11.434907 2.723655 40 H 7.582869 5.777373 5.184428 15.041257 4.715455 41 H 7.523543 5.206521 5.608109 13.899127 4.717704 42 H 6.400190 3.226225 2.154568 13.064240 3.916024 43 H 3.358243 7.318578 8.670080 7.718096 5.768959 44 H 7.265606 2.101874 2.150596 12.351188 4.911484 45 H 4.093481 8.452786 10.123399 5.627287 7.097709 46 H 2.465300 5.942654 8.102093 5.644243 4.805405 47 H 5.843055 9.912282 11.767857 3.480507 8.899522 48 H 4.859106 7.901114 10.103186 3.480852 7.223672 11 12 13 14 15 11 C 0.000000 12 C 2.543512 0.000000 13 C 2.521026 2.530122 0.000000 14 C 1.530743 3.901751 3.061090 0.000000 15 C 1.507398 2.888112 3.860961 2.489325 0.000000 16 C 3.167957 3.064801 1.393499 3.844557 4.493440 17 C 3.547395 3.661176 1.395460 3.582454 4.887885 18 C 3.670655 4.422064 5.879509 4.268512 2.216304 19 C 4.441602 4.372734 2.449505 4.857904 5.828604 20 C 4.721892 4.816635 2.436655 4.642943 6.143868 21 C 4.798290 2.528267 3.431098 6.003415 5.392774 22 C 3.914216 4.502090 6.160396 4.777518 2.434868 23 C 5.056683 5.074786 2.789210 5.164287 6.512083 24 C 4.938933 5.569600 7.018445 5.309032 3.584809 25 C 5.598662 3.473306 4.011960 6.515831 6.179128 26 C 6.159524 6.711986 8.315236 6.569507 4.720824 27 C 5.221358 5.824715 7.023359 5.354928 4.125266 28 C 7.353730 7.851793 9.420119 7.641824 5.971400 29 C 6.584613 7.105775 8.297139 6.621721 5.510995 30 C 7.535342 8.022706 9.411559 7.663601 6.300483 31 C 8.918931 9.360597 10.719862 8.974921 7.720448 32 H 1.095120 2.808278 2.642267 2.159865 2.117412 33 H 2.858991 1.092783 3.454916 4.187462 2.640796 34 H 2.721669 1.089931 2.897405 4.203992 3.031056 35 H 2.159675 4.169570 3.512623 1.090450 2.734958 36 H 2.170111 4.239527 2.691953 1.092361 3.443184 37 H 2.162455 4.697576 4.010583 1.092029 2.723120 38 H 3.226711 2.447721 2.689249 3.764275 3.747667 39 H 3.732483 3.916812 2.133010 3.573495 4.906638 40 H 5.160255 5.044482 3.426019 5.650660 6.479301 41 H 5.602725 5.736231 3.423530 5.338566 6.998203 42 H 4.941846 2.861251 3.750489 6.230210 5.527250 43 H 4.949121 5.359527 7.156859 5.826551 3.494474 44 H 6.458374 4.456369 4.799726 7.243142 7.037024 45 H 6.335974 6.879976 8.581730 6.867371 4.840770 46 H 4.574450 5.218515 6.172211 4.607857 3.723407 47 H 8.291964 8.758630 10.407936 8.612767 6.867231 48 H 7.055408 7.545147 8.548800 6.959334 6.148367 16 17 18 19 20 16 C 0.000000 17 C 2.373095 0.000000 18 C 6.633158 6.766940 0.000000 19 C 1.383834 2.789406 7.990500 0.000000 20 C 2.755850 1.392027 8.106202 2.427809 0.000000 21 C 3.401027 4.186350 6.866973 4.128607 4.806217 22 C 6.650018 7.245607 1.368316 8.005571 8.519726 23 C 2.362506 2.386246 8.616516 1.386724 1.385422 24 C 7.909484 7.744868 1.475061 9.256763 9.115951 25 C 4.534636 4.157249 7.381399 5.132097 4.790177 26 C 9.123900 9.105177 2.508338 10.485609 10.472389 27 C 8.097652 7.514750 2.483844 9.393551 8.886775 28 C 10.319498 10.098954 3.779047 11.672563 11.477515 29 C 9.420796 8.685749 3.763271 10.698355 10.045121 30 C 10.452117 9.911403 4.266840 11.768856 11.284044 31 C 11.805868 11.136756 5.704684 13.107133 12.498015 32 H 2.765938 3.844180 4.315284 3.985077 4.808772 33 H 4.122924 4.470899 3.655987 5.449144 5.722583 34 H 2.941878 4.210271 4.676814 4.230018 5.210174 35 H 4.555685 3.776699 4.066855 5.572714 4.936981 36 H 3.386680 2.955609 5.333849 4.161840 3.801753 37 H 4.577326 4.587704 4.290488 5.534687 5.538966 38 H 3.965110 2.857033 4.913223 5.016003 4.171098 39 H 3.354539 1.083655 6.545956 3.873019 2.148840 40 H 2.153662 3.872016 8.655299 1.082655 3.413031 41 H 3.838872 2.167469 8.869338 3.400130 1.083191 42 H 3.332579 4.692865 7.092197 3.994732 5.203876 43 H 7.565309 8.280475 2.213376 8.912328 9.542999 44 H 5.409387 4.677486 8.122221 5.879414 5.193996 45 H 9.247277 9.497044 2.735796 10.612525 10.839280 46 H 7.328759 6.549604 2.671906 8.579525 7.910381 47 H 11.255612 11.132391 4.655717 12.617725 12.509754 48 H 9.760349 8.769771 4.633411 10.982053 10.094062 21 22 23 24 25 21 C 0.000000 22 C 6.833004 0.000000 23 C 4.757222 8.824472 0.000000 24 C 7.931625 2.537231 9.767522 0.000000 25 C 2.090774 7.697178 5.221067 8.159593 0.000000 26 C 9.010786 3.023520 11.071124 1.401224 9.319314 27 C 8.102256 3.767158 9.712550 1.400754 7.983266 28 C 10.087525 4.405484 12.173339 2.421828 10.193632 29 C 9.282456 4.948647 10.946977 2.421695 8.983827 30 C 10.209638 5.204324 12.116761 2.791925 10.040533 31 C 11.471950 6.618048 13.393457 4.229785 11.159341 32 H 4.771084 4.231457 4.836937 5.696840 5.925916 33 H 3.246635 3.812820 6.102428 4.688596 3.887878 34 H 2.643423 4.439528 5.188706 5.968198 4.134341 35 H 6.320374 4.867033 5.699230 4.856692 6.509812 36 H 5.985304 5.799256 4.305341 6.371489 6.460983 37 H 6.875968 4.680804 5.931516 5.329102 7.535935 38 H 3.771064 5.616719 5.062026 5.617562 3.252422 39 H 4.681693 7.215108 3.372758 7.352615 4.242394 40 H 4.580206 8.522273 2.162814 9.985488 5.829924 41 H 5.643448 9.387510 2.141176 9.780629 5.305400 42 H 1.081180 6.857393 4.880619 8.271140 3.151689 43 H 7.551959 1.079867 9.794821 2.942238 8.482093 44 H 3.134987 8.546639 5.755487 8.771741 1.080450 45 H 9.151821 2.727519 11.316521 2.161800 9.681972 46 H 7.461217 4.030419 8.801280 2.146218 7.227581 47 H 10.959645 5.069751 13.168205 3.406367 11.127391 48 H 9.615200 5.891021 11.098754 3.406495 9.092583 26 27 28 29 30 26 C 0.000000 27 C 2.416406 0.000000 28 C 1.385709 2.791313 0.000000 29 C 2.790471 1.386779 2.428155 0.000000 30 C 2.407529 2.408028 1.400186 1.399139 0.000000 31 C 3.721544 3.722676 2.455471 2.455474 1.437861 32 H 6.806860 6.149266 8.076179 7.528216 8.390526 33 H 5.784988 4.971908 6.884926 6.215383 7.069197 34 H 6.996412 6.438580 8.229189 7.759444 8.564631 35 H 6.180282 4.649157 7.118820 5.832428 6.968982 36 H 7.650770 6.338670 8.706191 7.573457 8.671668 37 H 6.464955 5.524563 7.556278 6.765185 7.686252 38 H 6.953467 5.264416 7.815859 6.353354 7.554032 39 H 8.742826 6.943416 9.628621 8.022427 9.308037 40 H 11.156189 10.228997 12.391561 11.560685 12.576133 41 H 11.161683 9.420902 12.093053 10.500170 11.791865 42 H 9.281112 8.602570 10.437596 9.837686 10.689658 43 H 2.916725 4.305360 4.248081 5.303814 5.278836 44 H 9.937701 8.451868 10.711041 9.343408 10.438372 45 H 1.084562 3.403864 2.134031 3.874910 3.386265 46 H 3.394083 1.083580 3.874807 2.149069 3.394968 47 H 2.149449 3.875388 1.084110 3.408711 2.156475 48 H 3.874647 2.150666 3.408603 1.084207 2.155027 31 32 33 34 35 31 C 0.000000 32 H 9.799432 0.000000 33 H 8.394814 3.330846 0.000000 34 H 9.943318 2.563992 1.782808 0.000000 35 H 8.217022 3.061721 4.264069 4.697610 0.000000 36 H 9.955252 2.504283 4.745706 4.523421 1.777707 37 H 8.998066 2.488888 4.908072 4.832400 1.774788 38 H 8.734286 4.038602 2.563220 3.505252 3.447624 39 H 10.464670 4.297509 4.512804 4.670134 3.443991 40 H 13.940923 4.520699 6.127625 4.696504 6.459466 41 H 12.941685 5.782708 6.577409 6.217782 5.488022 42 H 11.998752 4.679185 3.638083 2.535562 6.706024 43 H 6.620967 5.167904 4.627605 5.201147 5.929681 44 H 11.468985 6.866181 4.777226 5.186092 7.124161 45 H 4.587334 6.828933 5.986816 6.998269 6.639268 46 H 4.601620 5.586588 4.472252 5.940809 3.802964 47 H 2.673530 8.952835 7.778131 9.068250 8.135487 48 H 2.673041 8.063535 6.703775 8.301347 6.057972 36 37 38 39 40 36 H 0.000000 37 H 1.774220 0.000000 38 H 3.960757 4.799423 0.000000 39 H 3.087784 4.628022 2.395514 0.000000 40 H 4.982830 6.204906 5.991319 4.955609 0.000000 41 H 4.457359 6.227623 4.731067 2.502837 4.297046 42 H 6.206292 6.992194 4.581840 5.345689 4.209116 43 H 6.844011 5.658502 6.594420 8.269879 9.362861 44 H 7.147584 8.297123 3.770070 4.604565 6.605790 45 H 7.954658 6.669886 7.472248 9.246875 11.195265 46 H 5.517203 4.928293 4.347146 5.921701 9.466501 47 H 9.688779 8.464872 8.848886 10.688176 13.299661 48 H 7.825397 7.184829 6.448310 8.001212 11.900933 41 42 43 44 45 41 H 0.000000 42 H 6.127208 0.000000 43 H 10.429664 7.508031 0.000000 44 H 5.509911 4.167956 9.334700 0.000000 45 H 11.600296 9.300539 2.266192 10.379493 0.000000 46 H 8.398699 8.027979 4.774369 7.665200 4.294824 47 H 13.146348 11.263246 4.704376 11.654917 2.461852 48 H 10.444385 10.260516 6.323997 9.338155 4.959054 46 47 48 46 H 0.000000 47 H 4.958900 0.000000 48 H 2.485692 4.301024 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2893961 0.0617708 0.0598752 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3108.2264547354 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : TetraHydroFuran, Eps= 7.425700 Eps(inf)= 1.974025 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-44069.chk" B after Tr= -0.000429 -0.000142 0.000225 Rot= 1.000000 0.000005 0.000012 0.000010 Ang= 0.00 deg. ExpMin= 1.17D-01 ExpMax= 2.19D+04 ExpMxC= 3.30D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 1009 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 1009 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= 41403675. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 731. Iteration 1 A*A^-1 deviation from orthogonality is 2.23D-15 for 820 242. Iteration 1 A^-1*A deviation from unit magnitude is 3.66D-15 for 731. Iteration 1 A^-1*A deviation from orthogonality is 4.22D-15 for 3684 241. Error on total polarization charges = 0.00945 SCF Done: E(RM062X) = -1794.87981422 A.U. after 10 cycles NFock= 10 Conv=0.79D-08 -V/T= 2.0070 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000019841 -0.000011860 -0.000005847 2 9 0.000000028 -0.000003920 -0.000000801 3 9 -0.000001968 0.000001251 -0.000000100 4 8 0.000001973 0.000003838 0.000000746 5 7 0.000018468 0.000018787 0.000024851 6 7 -0.000001823 -0.000002797 0.000004329 7 7 -0.000005342 -0.000003064 0.000001454 8 7 -0.000002210 -0.000001162 0.000002921 9 7 0.020417729 0.005854679 -0.009561025 10 6 0.000004515 -0.000003780 -0.000004084 11 6 0.000003608 0.000000011 -0.000001624 12 6 -0.000000541 -0.000012287 -0.000007052 13 6 -0.000003959 0.000016132 0.000008241 14 6 0.000006010 0.000002069 -0.000001887 15 6 -0.000014138 -0.000014848 0.000020568 16 6 -0.000000458 0.000005051 0.000001236 17 6 0.000001697 -0.000009832 -0.000001268 18 6 -0.000004754 -0.000013657 0.000021613 19 6 -0.000000248 -0.000001249 -0.000000274 20 6 -0.000001095 0.000002532 0.000000785 21 6 -0.000008408 -0.000012812 -0.000007367 22 6 0.000003375 0.000017449 -0.000015070 23 6 0.000001487 0.000000285 0.000000336 24 6 0.000056204 0.000016528 -0.000028811 25 6 -0.000001676 -0.000000762 0.000004171 26 6 -0.000093509 -0.000023428 -0.000001677 27 6 -0.000059808 -0.000017598 0.000067966 28 6 0.000006967 0.000079552 -0.000239050 29 6 0.000211520 -0.000012750 0.000138713 30 6 -0.000510725 -0.000144749 0.000234041 31 6 -0.019980030 -0.005723910 0.009354512 32 1 -0.000012396 0.000000190 -0.000011510 33 1 -0.000000779 0.000000651 -0.000000553 34 1 0.000005417 -0.000004340 0.000001323 35 1 -0.000003320 0.000003731 -0.000003727 36 1 -0.000001259 -0.000002449 -0.000001071 37 1 0.000003817 0.000001903 -0.000004151 38 1 -0.000006433 -0.000001804 -0.000002820 39 1 -0.000000293 0.000003471 0.000001067 40 1 0.000000041 -0.000000700 -0.000000057 41 1 -0.000000556 0.000002417 0.000000511 42 1 0.000004106 0.000001170 0.000006580 43 1 0.000000525 -0.000003955 -0.000004983 44 1 -0.000000437 0.000001160 0.000005860 45 1 -0.000010267 -0.000007418 0.000003426 46 1 -0.000007788 -0.000001319 0.000004940 47 1 0.000006014 -0.000002048 0.000000765 48 1 0.000000564 0.000005642 -0.000006146 ------------------------------------------------------------------- Cartesian Forces: Max 0.020417729 RMS 0.002716383 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.023292630 RMS 0.001445023 Search for a local minimum. Step number 162 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 63 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 -1 0 0 0 -1 0 Use linear search instead of GDIIS. Skip linear search -- no minimum in search direction. Steepest descent instead of Quadratic search. Steepest descent step scaled to max of 0.05000. Iteration 1 RMS(Cart)= 0.00313696 RMS(Int)= 0.00000013 Iteration 2 RMS(Cart)= 0.00000036 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29789 -0.00001 0.00000 -0.00003 -0.00003 3.29786 R2 3.24211 0.00002 0.00000 0.00005 0.00005 3.24215 R3 2.55464 -0.00000 0.00000 -0.00000 -0.00000 2.55464 R4 2.53213 0.00000 0.00000 0.00000 0.00000 2.53214 R5 2.65868 0.00000 0.00000 0.00000 0.00000 2.65868 R6 1.83934 -0.00000 0.00000 -0.00000 -0.00000 1.83934 R7 2.54913 -0.00000 0.00000 -0.00000 -0.00000 2.54913 R8 2.74124 0.00000 0.00000 0.00001 0.00001 2.74124 R9 2.53555 -0.00000 0.00000 -0.00000 -0.00000 2.53555 R10 2.44879 0.00001 0.00000 0.00003 0.00003 2.44882 R11 2.60880 0.00001 0.00000 0.00002 0.00002 2.60883 R12 2.49834 0.00000 0.00000 0.00000 0.00000 2.49834 R13 2.49886 0.00000 0.00000 0.00000 0.00000 2.49887 R14 2.56131 -0.00000 0.00000 -0.00000 -0.00000 2.56131 R15 2.17104 0.02329 0.00000 0.05000 0.05000 2.22104 R16 2.93984 0.00000 0.00000 0.00000 0.00000 2.93984 R17 2.92472 -0.00000 0.00000 -0.00000 -0.00000 2.92472 R18 2.89469 0.00000 0.00000 0.00000 0.00000 2.89469 R19 2.89269 -0.00000 0.00000 -0.00000 -0.00000 2.89268 R20 2.84857 0.00000 0.00000 0.00001 0.00001 2.84857 R21 2.06948 0.00000 0.00000 0.00000 0.00000 2.06948 R22 2.06506 -0.00000 0.00000 -0.00000 -0.00000 2.06506 R23 2.05967 -0.00000 0.00000 -0.00000 -0.00000 2.05967 R24 2.63333 0.00000 0.00000 0.00000 0.00000 2.63333 R25 2.63704 -0.00000 0.00000 -0.00000 -0.00000 2.63704 R26 2.06065 -0.00000 0.00000 -0.00000 -0.00000 2.06065 R27 2.06426 0.00000 0.00000 0.00000 0.00000 2.06427 R28 2.06364 0.00000 0.00000 0.00000 0.00000 2.06364 R29 2.61507 0.00000 0.00000 0.00000 0.00000 2.61507 R30 2.63055 0.00000 0.00000 0.00000 0.00000 2.63055 R31 2.04781 0.00000 0.00000 0.00000 0.00000 2.04781 R32 2.58574 -0.00001 0.00000 -0.00002 -0.00002 2.58573 R33 2.78746 0.00004 0.00000 0.00010 0.00010 2.78756 R34 2.62053 -0.00000 0.00000 -0.00000 -0.00000 2.62053 R35 2.04592 0.00000 0.00000 0.00000 0.00000 2.04592 R36 2.61807 -0.00000 0.00000 -0.00000 -0.00000 2.61807 R37 2.04693 0.00000 0.00000 0.00000 0.00000 2.04693 R38 2.04313 -0.00000 0.00000 -0.00000 -0.00000 2.04313 R39 2.04065 -0.00000 0.00000 -0.00001 -0.00001 2.04065 R40 2.64793 -0.00007 0.00000 -0.00015 -0.00015 2.64778 R41 2.64704 -0.00007 0.00000 -0.00015 -0.00015 2.64689 R42 2.04175 0.00000 0.00000 0.00000 0.00000 2.04175 R43 2.61861 0.00009 0.00000 0.00019 0.00019 2.61880 R44 2.04953 0.00001 0.00000 0.00002 0.00002 2.04954 R45 2.62063 0.00009 0.00000 0.00019 0.00019 2.62082 R46 2.04767 0.00000 0.00000 0.00001 0.00001 2.04768 R47 2.64597 -0.00017 0.00000 -0.00037 -0.00037 2.64560 R48 2.04867 0.00001 0.00000 0.00001 0.00001 2.04868 R49 2.64399 -0.00018 0.00000 -0.00038 -0.00038 2.64361 R50 2.04885 0.00001 0.00000 0.00001 0.00001 2.04887 R51 2.71716 0.00050 0.00000 0.00107 0.00107 2.71824 A1 1.56070 -0.00000 0.00000 -0.00001 -0.00001 1.56069 A2 1.87643 -0.00000 0.00000 -0.00000 -0.00000 1.87643 A3 2.09762 0.00000 0.00000 0.00000 0.00000 2.09762 A4 1.91307 -0.00000 0.00000 -0.00000 -0.00000 1.91306 A5 2.26404 -0.00000 0.00000 -0.00000 -0.00000 2.26404 A6 1.95075 0.00001 0.00000 0.00003 0.00003 1.95078 A7 1.79293 0.00000 0.00000 0.00000 0.00000 1.79293 A8 1.79177 -0.00000 0.00000 -0.00000 -0.00000 1.79177 A9 1.87139 0.00000 0.00000 0.00000 0.00000 1.87139 A10 1.90146 0.00000 0.00000 0.00000 0.00000 1.90146 A11 1.92968 -0.00000 0.00000 -0.00000 -0.00000 1.92968 A12 1.92139 -0.00000 0.00000 -0.00000 -0.00000 1.92139 A13 1.91070 0.00000 0.00000 0.00000 0.00000 1.91070 A14 1.92841 0.00000 0.00000 0.00000 0.00000 1.92842 A15 1.94036 -0.00000 0.00000 -0.00000 -0.00000 1.94036 A16 1.94836 0.00000 0.00000 0.00000 0.00000 1.94836 A17 1.85794 -0.00000 0.00000 -0.00000 -0.00000 1.85794 A18 1.92054 0.00000 0.00000 0.00000 0.00000 1.92054 A19 1.91221 -0.00000 0.00000 -0.00000 -0.00000 1.91221 A20 1.88230 -0.00000 0.00000 -0.00000 -0.00000 1.88230 A21 1.92776 0.00000 0.00000 0.00000 0.00000 1.92777 A22 1.89945 0.00000 0.00000 0.00000 0.00000 1.89945 A23 1.87787 -0.00000 0.00000 -0.00000 -0.00000 1.87787 A24 1.89340 -0.00000 0.00000 -0.00000 -0.00000 1.89340 A25 1.95313 -0.00000 0.00000 -0.00000 -0.00000 1.95313 A26 1.91163 -0.00000 0.00000 -0.00000 -0.00000 1.91163 A27 2.13272 0.00000 0.00000 0.00000 0.00000 2.13272 A28 2.11511 -0.00000 0.00000 -0.00000 -0.00000 2.11511 A29 2.03535 -0.00000 0.00000 -0.00000 -0.00000 2.03535 A30 1.91672 -0.00000 0.00000 -0.00000 -0.00000 1.91672 A31 1.92916 0.00000 0.00000 0.00000 0.00000 1.92916 A32 1.91892 -0.00000 0.00000 -0.00000 -0.00000 1.91892 A33 1.90343 -0.00000 0.00000 -0.00000 -0.00000 1.90343 A34 1.89925 0.00000 0.00000 0.00000 0.00000 1.89925 A35 1.89592 -0.00000 0.00000 -0.00000 -0.00000 1.89592 A36 1.98865 -0.00000 0.00000 -0.00001 -0.00001 1.98864 A37 2.11413 0.00000 0.00000 0.00000 0.00000 2.11413 A38 2.18040 0.00000 0.00000 0.00001 0.00001 2.18041 A39 2.07460 0.00000 0.00000 0.00000 0.00000 2.07461 A40 2.04853 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2.10987 A59 2.25185 -0.00001 0.00000 -0.00002 -0.00002 2.25183 A60 2.06681 0.00000 0.00000 0.00000 0.00000 2.06681 A61 2.08225 0.00000 0.00000 0.00000 0.00000 2.08225 A62 2.13413 -0.00000 0.00000 -0.00000 -0.00000 2.13413 A63 2.11849 0.00002 0.00000 0.00004 0.00004 2.11853 A64 2.08474 0.00003 0.00000 0.00007 0.00007 2.08481 A65 2.07996 -0.00005 0.00000 -0.00011 -0.00011 2.07985 A66 2.00136 -0.00000 0.00000 -0.00000 -0.00000 2.00136 A67 2.12467 0.00000 0.00000 0.00000 0.00000 2.12467 A68 2.15715 -0.00000 0.00000 -0.00000 -0.00000 2.15715 A69 2.10631 -0.00001 0.00000 -0.00001 -0.00001 2.10630 A70 2.09971 -0.00001 0.00000 -0.00002 -0.00002 2.09969 A71 2.07709 0.00001 0.00000 0.00003 0.00003 2.07712 A72 2.10537 -0.00001 0.00000 -0.00001 -0.00001 2.10535 A73 2.07629 -0.00001 0.00000 -0.00001 -0.00001 2.07628 A74 2.10152 0.00001 0.00000 0.00003 0.00003 2.10155 A75 2.08704 0.00005 0.00000 0.00011 0.00011 2.08715 A76 2.10302 -0.00003 0.00000 -0.00005 -0.00005 2.10296 A77 2.09311 -0.00003 0.00000 -0.00006 -0.00006 2.09305 A78 2.08773 0.00005 0.00000 0.00011 0.00011 2.08784 A79 2.10331 -0.00003 0.00000 -0.00005 -0.00005 2.10325 A80 2.09215 -0.00003 0.00000 -0.00006 -0.00006 2.09209 A81 2.09994 -0.00004 0.00000 -0.00009 -0.00009 2.09985 A82 2.09099 0.00002 0.00000 0.00005 0.00005 2.09103 A83 2.09226 0.00002 0.00000 0.00004 0.00004 2.09230 A84 3.14138 0.00000 0.00000 0.00000 0.00000 3.14138 A85 3.14155 0.00000 0.00000 0.00000 0.00000 3.14155 D1 0.00635 0.00000 0.00000 0.00000 0.00000 0.00635 D2 -3.13709 0.00000 0.00000 0.00000 0.00000 -3.13709 D3 -0.00627 -0.00000 0.00000 -0.00000 -0.00000 -0.00627 D4 3.12704 -0.00000 0.00000 -0.00000 -0.00000 3.12704 D5 -2.89436 -0.00000 0.00000 -0.00001 -0.00001 -2.89437 D6 -0.81539 -0.00001 0.00000 -0.00001 -0.00001 -0.81540 D7 1.30700 -0.00000 0.00000 -0.00001 -0.00001 1.30699 D8 3.02951 -0.00001 0.00000 -0.00001 -0.00001 3.02950 D9 0.01423 0.00000 0.00000 0.00000 0.00000 0.01424 D10 -1.02135 0.00001 0.00000 0.00001 0.00001 -1.02134 D11 1.05545 0.00000 0.00000 0.00001 0.00001 1.05546 D12 3.12536 0.00000 0.00000 0.00001 0.00001 3.12537 D13 1.96534 -0.00000 0.00000 -0.00001 -0.00001 1.96533 D14 -2.24104 -0.00000 0.00000 -0.00001 -0.00001 -2.24105 D15 -0.17113 -0.00000 0.00000 -0.00001 -0.00001 -0.17114 D16 -0.02008 -0.00000 0.00000 -0.00000 -0.00000 -0.02008 D17 3.12800 0.00000 0.00000 0.00000 0.00000 3.12800 D18 -3.01962 0.00001 0.00000 0.00001 0.00001 -3.01960 D19 0.12846 0.00001 0.00000 0.00002 0.00002 0.12848 D20 -0.00448 -0.00000 0.00000 -0.00000 -0.00000 -0.00448 D21 3.13905 -0.00000 0.00000 -0.00000 -0.00000 3.13904 D22 -0.00056 -0.00000 0.00000 -0.00000 -0.00000 -0.00056 D23 -3.13526 0.00000 0.00000 0.00000 0.00000 -3.13525 D24 -0.00420 -0.00000 0.00000 -0.00000 -0.00000 -0.00420 D25 3.13209 -0.00000 0.00000 -0.00000 -0.00000 3.13209 D26 0.01615 0.00000 0.00000 0.00000 0.00000 0.01616 D27 -3.13229 -0.00000 0.00000 -0.00000 -0.00000 -3.13229 D28 -0.00732 -0.00000 0.00000 -0.00000 -0.00000 -0.00732 D29 3.13968 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1.25936 D48 -3.04172 0.00000 0.00000 0.00001 0.00001 -3.04171 D49 0.10131 0.00001 0.00000 0.00002 0.00002 0.10133 D50 1.18355 0.00000 0.00000 0.00001 0.00001 1.18356 D51 -1.95660 0.00001 0.00000 0.00001 0.00001 -1.95658 D52 -0.93532 0.00001 0.00000 0.00001 0.00001 -0.93531 D53 2.20771 0.00001 0.00000 0.00002 0.00002 2.20773 D54 1.10745 -0.00000 0.00000 -0.00000 -0.00000 1.10745 D55 -0.99345 -0.00000 0.00000 -0.00000 -0.00000 -0.99345 D56 -3.08644 -0.00000 0.00000 -0.00000 -0.00000 -3.08644 D57 -1.06028 -0.00000 0.00000 -0.00001 -0.00001 -1.06028 D58 3.12200 -0.00000 0.00000 -0.00001 -0.00001 3.12200 D59 1.02902 -0.00000 0.00000 -0.00001 -0.00001 1.02901 D60 -3.12698 -0.00000 0.00000 -0.00001 -0.00001 -3.12699 D61 1.05530 -0.00000 0.00000 -0.00001 -0.00001 1.05530 D62 -1.03769 -0.00000 0.00000 -0.00001 -0.00001 -1.03769 D63 1.85896 0.00000 0.00000 0.00001 0.00001 1.85897 D64 -1.28470 0.00001 0.00000 0.00001 0.00001 -1.28469 D65 -2.26113 0.00000 0.00000 0.00001 0.00001 -2.26112 D66 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0.00000 -0.00740 D85 0.00529 0.00000 0.00000 0.00000 0.00000 0.00529 D86 -3.12715 0.00000 0.00000 0.00000 0.00000 -3.12715 D87 3.13939 -0.00000 0.00000 -0.00000 -0.00000 3.13939 D88 0.00695 -0.00000 0.00000 -0.00000 -0.00000 0.00695 D89 -2.96475 0.00001 0.00000 0.00002 0.00002 -2.96473 D90 0.17689 0.00001 0.00000 0.00003 0.00003 0.17691 D91 0.18461 0.00001 0.00000 0.00003 0.00003 0.18464 D92 -2.95694 0.00002 0.00000 0.00003 0.00003 -2.95690 D93 3.14090 -0.00000 0.00000 -0.00000 -0.00000 3.14090 D94 -0.00131 0.00000 0.00000 0.00000 0.00000 -0.00131 D95 -0.00253 0.00000 0.00000 0.00000 0.00000 -0.00253 D96 3.13845 0.00000 0.00000 0.00000 0.00000 3.13845 D97 3.14017 -0.00000 0.00000 -0.00000 -0.00000 3.14017 D98 -0.00080 -0.00000 0.00000 -0.00000 -0.00000 -0.00080 D99 -0.00171 -0.00000 0.00000 -0.00000 -0.00000 -0.00171 D100 3.14051 -0.00000 0.00000 -0.00000 -0.00000 3.14051 D101 -3.13365 0.00000 0.00000 0.00000 0.00000 -3.13365 D102 0.02080 0.00000 0.00000 0.00000 0.00000 0.02081 D103 0.00790 0.00000 0.00000 0.00000 0.00000 0.00790 D104 -3.12083 0.00000 0.00000 0.00000 0.00000 -3.12083 D105 3.13525 -0.00000 0.00000 -0.00000 -0.00000 3.13525 D106 -0.00367 -0.00000 0.00000 -0.00000 -0.00000 -0.00367 D107 -0.00630 -0.00000 0.00000 -0.00000 -0.00000 -0.00630 D108 3.13797 0.00000 0.00000 0.00000 0.00000 3.13797 D109 -0.00424 -0.00000 0.00000 -0.00000 -0.00000 -0.00424 D110 -3.13946 0.00000 0.00000 0.00000 0.00000 -3.13946 D111 3.12466 -0.00000 0.00000 -0.00000 -0.00000 3.12466 D112 -0.01056 -0.00000 0.00000 -0.00000 -0.00000 -0.01056 D113 0.00107 0.00000 0.00000 0.00000 0.00000 0.00107 D114 -3.13896 0.00000 0.00000 0.00000 0.00000 -3.13896 D115 3.13996 -0.00000 0.00000 -0.00000 -0.00000 3.13996 D116 -0.00007 -0.00000 0.00000 -0.00000 -0.00000 -0.00007 D117 -0.00110 -0.00000 0.00000 -0.00000 -0.00000 -0.00110 D118 -3.13964 -0.00000 0.00000 -0.00000 -0.00000 -3.13964 D119 3.13416 -0.00000 0.00000 -0.00000 -0.00000 3.13415 D120 -0.00438 -0.00000 0.00000 -0.00000 -0.00000 -0.00439 D121 0.00268 0.00000 0.00000 0.00000 0.00000 0.00268 D122 3.14121 -0.00000 0.00000 -0.00000 -0.00000 3.14121 D123 -3.14047 -0.00000 0.00000 -0.00000 -0.00000 -3.14047 D124 -0.00193 -0.00000 0.00000 -0.00000 -0.00000 -0.00194 Item Value Threshold Converged? Maximum Force 0.023293 0.000002 NO RMS Force 0.001445 0.000001 NO Maximum Displacement 0.044392 0.000006 NO RMS Displacement 0.003137 0.000004 NO Predicted change in Energy=-7.325177D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.754347 -1.550998 2.613303 2 9 0 -3.556062 -0.923424 1.740869 3 9 0 -6.939212 -0.985957 -1.490880 4 8 0 -0.784097 0.306816 -1.222061 5 7 0 -2.202571 2.003440 0.786618 6 7 0 1.568302 -1.038703 0.239440 7 7 0 -1.992556 2.743396 -0.321536 8 7 0 -3.827775 3.466182 0.769475 9 7 0 8.709974 0.783444 -1.739630 10 6 0 -1.506843 -0.179953 -0.117479 11 6 0 -0.867981 -1.539149 0.288264 12 6 0 -1.387040 0.832400 1.047055 13 6 0 -2.976703 -0.397455 -0.489813 14 6 0 -0.780889 -2.488565 -0.909315 15 6 0 0.497379 -1.351197 0.898773 16 6 0 -3.935141 -0.763673 0.453120 17 6 0 -3.420747 -0.237717 -1.803060 18 6 0 2.667303 -0.932978 1.068224 19 6 0 -5.270578 -0.967523 0.153030 20 6 0 -4.752505 -0.433276 -2.157908 21 6 0 -3.305753 2.437106 1.415296 22 6 0 2.413045 -1.172995 2.391104 23 6 0 -5.652659 -0.794892 -1.168792 24 6 0 3.972123 -0.574638 0.480864 25 6 0 -2.990956 3.609344 -0.287082 26 6 0 5.155290 -0.656370 1.226946 27 6 0 4.032972 -0.143215 -0.850325 28 6 0 6.372210 -0.307136 0.663380 29 6 0 5.245714 0.206944 -1.424850 30 6 0 6.418761 0.126801 -0.666848 31 6 0 7.679627 0.488182 -1.257356 32 1 0 -1.520878 -1.972684 1.053158 33 1 0 -0.342327 1.141724 1.131124 34 1 0 -1.717614 0.404554 1.993426 35 1 0 -0.119781 -2.067667 -1.667511 36 1 0 -1.769689 -2.646178 -1.345995 37 1 0 -0.382192 -3.454103 -0.591032 38 1 0 -1.022248 1.243394 -1.338185 39 1 0 -2.694771 0.038579 -2.558657 40 1 0 -5.981059 -1.247464 0.920489 41 1 0 -5.094462 -0.310277 -3.178319 42 1 0 -3.675037 1.982014 2.323850 43 1 0 3.091760 -1.141827 3.230438 44 1 0 -3.111785 4.367899 -1.046929 45 1 0 5.132039 -1.006417 2.253210 46 1 0 3.116388 -0.084495 -1.425286 47 1 0 7.286040 -0.373442 1.242886 48 1 0 5.290237 0.542966 -2.454717 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.442366 0.000000 3 F 8.738102 4.679083 0.000000 4 O 4.530816 4.239839 6.295154 0.000000 5 N 4.971334 3.362896 6.046426 2.987540 0.000000 6 N 2.561288 5.341038 8.681853 3.078991 4.875810 7 N 5.882225 4.488166 6.304351 2.865003 1.348943 8 N 7.040429 4.504007 5.883178 4.817861 2.186595 9 N 9.364275 12.864016 15.750863 9.520107 11.267385 10 C 3.801304 2.864525 5.660963 1.406914 2.463460 11 C 2.835118 3.116882 6.350686 2.386568 3.818301 12 C 3.566406 2.875579 6.369784 2.405965 1.450604 13 C 4.988058 2.363946 4.129158 2.416549 2.827164 14 C 3.955353 4.144240 6.365609 2.812824 5.007543 15 C 1.745155 4.162031 7.819637 2.981464 4.307656 16 C 5.222793 1.351857 3.585106 3.725756 3.281758 17 C 6.217746 3.612192 3.610667 2.754269 3.634993 18 C 2.535472 6.259618 9.941678 4.323732 5.693639 19 C 6.533996 2.337251 2.342460 4.862441 4.317491 20 C 7.371510 4.107576 2.352035 4.143888 4.594560 21 C 5.815892 3.385529 5.776265 4.225226 1.341757 22 C 1.715674 6.009603 10.127660 5.046436 5.828210 23 C 7.478346 3.588644 1.339950 4.991943 4.853597 24 C 3.981791 7.640866 11.095684 5.128211 6.698270 25 C 7.004902 4.997791 6.176945 4.080576 2.086459 26 C 4.700068 8.730583 12.400491 6.496282 7.836236 27 C 4.972721 8.057075 11.023128 4.852306 6.794830 28 C 6.075342 10.005567 13.501688 7.425938 8.881487 29 C 6.290422 9.421823 12.243357 6.034046 7.974643 30 C 6.757218 10.314900 13.429546 7.226467 8.942131 31 C 8.191444 11.714209 14.694831 8.465740 10.204493 32 H 2.790792 2.390788 6.066638 3.303875 4.042934 33 H 3.263480 3.868425 7.410858 2.535687 2.078881 34 H 3.212323 2.281929 6.429540 3.349681 2.061069 35 H 4.399593 4.973366 6.906948 2.505576 5.189863 36 H 4.821433 3.960775 5.431509 3.115594 5.133651 37 H 3.896318 4.681405 7.063709 3.834611 5.915783 38 H 5.155499 4.538269 6.324854 0.973334 2.546688 39 H 6.416567 4.489231 4.495008 2.347150 3.910730 40 H 6.951506 2.580433 2.607900 5.832214 4.986309 41 H 8.324111 5.190475 2.589806 4.773573 5.425592 42 H 5.673217 2.965736 5.832311 4.872095 2.128778 43 H 2.451893 6.816161 11.087630 6.078288 6.625323 44 H 7.961005 5.997274 6.596216 4.684143 3.127176 45 H 4.426107 8.703590 12.638581 6.985897 8.062669 46 H 4.903067 7.433029 10.096139 3.925329 6.127260 47 H 6.776998 10.867458 14.498498 8.465567 9.792420 48 H 7.116446 9.900012 12.362281 6.202640 8.293456 6 7 8 9 10 6 N 0.000000 7 N 5.224814 0.000000 8 N 7.049296 2.254052 0.000000 9 N 7.631541 10.972537 13.064756 0.000000 10 C 3.212687 2.970443 4.412224 10.389555 0.000000 11 C 2.487631 4.469532 5.834834 10.062009 1.555694 12 C 3.589891 2.427261 3.601534 10.474622 1.547693 13 C 4.647589 3.295726 4.151846 11.812494 1.531806 14 C 2.990057 5.402503 6.896439 10.073329 2.546312 15 C 1.295858 4.945162 6.475401 8.886202 2.534065 16 C 5.514453 4.083291 4.243028 12.926743 2.561825 17 C 5.450137 3.622386 4.527966 12.173791 2.550990 18 C 1.380531 6.096019 7.850344 6.880699 4.404138 19 C 6.839796 4.974089 4.703130 14.216325 3.854756 20 C 6.787225 4.591386 4.962909 13.523820 3.842115 21 C 6.100844 2.198837 1.322343 12.532592 3.526255 22 C 2.315444 6.488903 7.943519 7.780870 4.758639 23 C 7.361035 5.160783 5.024324 14.460368 4.321018 24 C 2.460081 6.872452 8.789194 5.405757 5.525655 25 C 6.532105 1.322064 1.355387 12.124660 4.073098 26 C 3.740030 8.065228 9.894451 4.848652 6.813110 27 C 2.839733 6.702174 8.800162 4.850145 5.588199 28 C 4.877750 8.957964 10.876069 3.525474 7.918674 29 C 4.224317 7.748770 9.887664 3.525981 6.888826 30 C 5.070178 8.815672 10.872258 2.613752 7.950541 31 C 6.474570 9.975614 12.058061 1.175323 9.280999 32 H 3.328286 4.934945 5.914687 10.957474 2.141138 33 H 3.033128 2.720079 4.205026 9.503355 2.159152 34 H 3.994584 3.302246 3.914640 11.082142 2.200453 35 H 2.746790 5.335285 7.093068 9.278934 2.808915 36 H 4.029859 5.490601 6.787627 11.033612 2.767780 37 H 3.213762 6.408971 7.849419 10.096711 3.494160 38 H 3.795763 2.055500 4.153793 9.751352 1.936717 39 H 5.211878 3.579644 4.910053 11.458352 2.723652 40 H 7.582892 5.777348 5.184390 15.067424 4.715460 41 H 7.523570 5.206530 5.608139 13.922231 4.717705 42 H 6.400164 3.226223 2.154569 13.089574 3.916025 43 H 3.358218 7.318589 8.670067 7.744196 5.768960 44 H 7.265625 2.101875 2.150595 12.372637 4.911484 45 H 4.093475 8.452827 10.123433 5.652256 7.097743 46 H 2.465440 5.942772 8.102202 5.669245 4.805594 47 H 5.843116 9.912339 11.767911 3.501625 8.899597 48 H 4.859316 7.901356 10.103403 3.501968 7.223959 11 12 13 14 15 11 C 0.000000 12 C 2.543508 0.000000 13 C 2.521027 2.530126 0.000000 14 C 1.530743 3.901745 3.061098 0.000000 15 C 1.507400 2.888100 3.860964 2.489329 0.000000 16 C 3.167966 3.064805 1.393499 3.844579 4.493443 17 C 3.547390 3.661185 1.395460 3.582449 4.887888 18 C 3.670697 4.422071 5.879547 4.268553 2.216347 19 C 4.441610 4.372742 2.449507 4.857927 5.828608 20 C 4.721889 4.816646 2.436657 4.642944 6.143872 21 C 4.798284 2.528268 3.431100 6.003415 5.392759 22 C 3.914222 4.502080 6.160400 4.777521 2.434868 23 C 5.056686 5.074797 2.789213 5.164300 6.512086 24 C 4.939027 5.569646 7.018533 5.309129 3.584904 25 C 5.598663 3.473311 4.011950 6.515832 6.179135 26 C 6.159563 6.711995 8.315264 6.569534 4.720870 27 C 5.221529 5.824810 7.023543 5.355130 4.125407 28 C 7.353838 7.851860 9.420201 7.641913 5.971525 29 C 6.584897 7.105978 8.297454 6.622046 5.511235 30 C 7.535532 8.022834 9.411745 7.663804 6.300668 31 C 8.919676 9.361263 10.720581 8.975661 7.721197 32 H 1.095120 2.808282 2.642259 2.159865 2.117414 33 H 2.858987 1.092782 3.454916 4.187449 2.640786 34 H 2.721660 1.089931 2.897412 4.203986 3.031026 35 H 2.159674 4.169557 3.512632 1.090449 2.734965 36 H 2.170114 4.239530 2.691967 1.092362 3.443190 37 H 2.162453 4.697570 4.010590 1.092029 2.723119 38 H 3.226714 2.447725 2.689241 3.764267 3.747686 39 H 3.732472 3.916819 2.133009 3.573476 4.906640 40 H 5.160266 5.044489 3.426020 5.650688 6.479304 41 H 5.602719 5.736243 3.423531 5.338560 6.998205 42 H 4.941837 2.861249 3.750499 6.230211 5.527223 43 H 4.949121 5.359513 7.156857 5.826549 3.494468 44 H 6.458376 4.456374 4.799712 7.243143 7.037037 45 H 6.336013 6.880003 8.581766 6.867391 4.840810 46 H 4.574655 5.218623 6.172424 4.608096 3.723572 47 H 8.292059 8.758694 10.408013 8.612843 6.867339 48 H 7.055693 7.545343 8.549125 6.959671 6.148596 16 17 18 19 20 16 C 0.000000 17 C 2.373095 0.000000 18 C 6.633196 6.766980 0.000000 19 C 1.383835 2.789405 7.990540 0.000000 20 C 2.755850 1.392027 8.106244 2.427808 0.000000 21 C 3.401014 4.186373 6.866973 4.128602 4.806243 22 C 6.650022 7.245611 1.368308 8.005577 8.519730 23 C 2.362507 2.386246 8.616559 1.386723 1.385421 24 C 7.909573 7.744957 1.475112 9.256855 9.116043 25 C 4.534607 4.157257 7.381426 5.132065 4.790179 26 C 9.123939 9.105197 2.508342 10.485649 10.472411 27 C 8.097825 7.514956 2.483870 9.393735 8.886986 28 C 10.319599 10.099017 3.779141 11.672664 11.477581 29 C 9.421091 8.686098 3.763381 10.698667 10.045478 30 C 10.452300 9.911598 4.266971 11.769044 11.284243 31 C 11.806596 11.137460 5.705384 13.107863 12.498719 32 H 2.765940 3.844163 4.315331 3.985076 4.808756 33 H 4.122929 4.470901 3.655984 5.449151 5.722589 34 H 2.941891 4.210282 4.676804 4.230036 5.210191 35 H 4.555705 3.776700 4.066892 5.572737 4.936988 36 H 3.386713 2.955602 5.333892 4.161872 3.801754 37 H 4.577349 4.587697 4.290527 5.534711 5.538965 38 H 3.965102 2.857026 4.913267 5.015993 4.171089 39 H 3.354538 1.083655 6.545993 3.873018 2.148841 40 H 2.153663 3.872015 8.655339 1.082655 3.413030 41 H 3.838872 2.167470 8.869379 3.400129 1.083191 42 H 3.332579 4.692894 7.092183 3.994744 5.203913 43 H 7.565305 8.280474 2.213357 8.912324 9.542998 44 H 5.409353 4.677488 8.122255 5.879373 5.193989 45 H 9.247324 9.497072 2.735783 10.612573 10.839311 46 H 7.328967 6.549834 2.671926 8.579744 7.910617 47 H 11.255707 11.132453 4.655783 12.617820 12.509818 48 H 9.760657 8.770140 4.633498 10.982383 10.094444 21 22 23 24 25 21 C 0.000000 22 C 6.832985 0.000000 23 C 4.757235 8.824478 0.000000 24 C 7.931661 2.537276 9.767615 0.000000 25 C 2.090773 7.697187 5.221050 8.159652 0.000000 26 C 9.010788 3.023586 11.071156 1.401143 9.319330 27 C 8.102344 3.767157 9.712752 1.400676 7.983389 28 C 10.087577 4.405647 12.173423 2.421835 10.193678 29 C 9.282652 4.948711 10.947318 2.421703 8.984073 30 C 10.209751 5.204450 12.116957 2.792006 10.040673 31 C 11.472573 6.618735 13.394176 4.230435 11.159947 32 H 4.771076 4.231472 4.836928 5.696939 5.925910 33 H 3.246638 3.812814 6.102435 4.688627 3.887890 34 H 2.643423 4.439499 5.188725 5.968230 4.134344 35 H 6.320371 4.867032 5.699247 4.856783 6.509814 36 H 5.985315 5.799262 4.305359 6.371585 6.460986 37 H 6.875966 4.680805 5.931529 5.329197 7.535936 38 H 3.771074 5.616740 5.062016 5.617644 3.252437 39 H 4.681723 7.215111 3.372758 7.352700 4.242421 40 H 4.580191 8.522278 2.162814 9.985579 5.829883 41 H 5.643482 9.387514 2.141176 9.780719 5.305414 42 H 1.081180 6.857357 4.880650 8.271162 3.151688 43 H 7.551931 1.079864 9.794818 2.942261 8.482099 44 H 3.134987 8.546656 5.755459 8.771806 1.080450 45 H 9.151846 2.727580 11.316561 2.161724 9.682014 46 H 7.461318 4.030428 8.801513 2.146143 7.227697 47 H 10.959699 5.069889 13.168286 3.406348 11.127446 48 H 9.615394 5.891072 11.099119 3.406479 9.092825 26 27 28 29 30 26 C 0.000000 27 C 2.416192 0.000000 28 C 1.385809 2.791094 0.000000 29 C 2.790252 1.386878 2.427751 0.000000 30 C 2.407524 2.408020 1.399991 1.398939 0.000000 31 C 3.722101 3.723228 2.455829 2.455826 1.438429 32 H 6.806915 6.149427 8.076312 7.528483 8.390716 33 H 5.784991 4.971967 6.884983 6.215546 7.069306 34 H 6.996417 6.438650 8.229264 7.759613 8.564742 35 H 6.180293 4.649373 7.118881 5.832776 6.969186 36 H 7.650797 6.338879 8.706275 7.573797 8.671872 37 H 6.464987 5.524752 7.556381 6.765489 7.686454 38 H 6.953487 5.264594 7.815908 6.353667 7.554210 39 H 8.742837 6.943628 9.628664 8.022790 9.308232 40 H 11.156234 10.229172 12.391673 11.560983 12.576318 41 H 11.161700 9.421121 12.093106 10.500543 11.792066 42 H 9.281106 8.602639 10.437650 9.837856 10.689754 43 H 2.916814 4.305315 4.248276 5.303810 5.278938 44 H 9.937721 8.452003 10.711082 9.343669 10.438519 45 H 1.084570 3.403675 2.134146 3.874699 3.386234 46 H 3.393891 1.083584 3.874593 2.149178 3.394929 47 H 2.149512 3.875176 1.084117 3.408313 2.156270 48 H 3.874437 2.150728 3.408206 1.084214 2.154817 31 32 33 34 35 31 C 0.000000 32 H 9.800184 0.000000 33 H 8.395457 3.330856 0.000000 34 H 9.943979 2.563995 1.782807 0.000000 35 H 8.217746 3.061720 4.264045 4.697596 0.000000 36 H 9.955985 2.504283 4.745701 4.523429 1.777707 37 H 8.998806 2.488889 4.908059 4.832392 1.774788 38 H 8.734959 4.038603 2.563223 3.505256 3.447612 39 H 10.465355 4.297488 4.512804 4.670142 3.443978 40 H 13.941657 4.520703 6.127632 4.696522 6.459493 41 H 12.942371 5.782689 6.577415 6.217799 5.488024 42 H 11.999373 4.679177 3.638081 2.535560 6.706021 43 H 6.621612 5.167911 4.627600 5.201113 5.929678 44 H 11.469571 6.866174 4.777239 5.186095 7.124165 45 H 4.587822 6.828990 5.986842 6.998291 6.639272 46 H 4.602098 5.586785 4.472310 5.940903 3.803214 47 H 2.673671 8.952954 7.778188 9.068318 8.135540 48 H 2.673174 8.063806 6.703920 8.301512 6.058333 36 37 38 39 40 36 H 0.000000 37 H 1.774221 0.000000 38 H 3.960745 4.799416 0.000000 39 H 3.087758 4.628002 2.395509 0.000000 40 H 4.982869 6.204939 5.991309 4.955608 0.000000 41 H 4.457349 6.227615 4.731058 2.502838 4.297045 42 H 6.206309 6.992191 4.581850 5.345721 4.209120 43 H 6.844011 5.658497 6.594441 8.269880 9.362855 44 H 7.147583 8.297123 3.770083 4.604588 6.605738 45 H 7.954680 6.669904 7.472284 9.246893 11.195320 46 H 5.517450 4.928519 4.347319 5.921929 9.466715 47 H 9.688853 8.464958 8.848941 10.688222 13.299766 48 H 7.825756 7.185146 6.448621 8.001597 11.901250 41 42 43 44 45 41 H 0.000000 42 H 6.127253 0.000000 43 H 10.429663 7.507984 0.000000 44 H 5.509916 4.167956 9.334716 0.000000 45 H 11.600321 9.300553 2.266285 10.379539 0.000000 46 H 8.398938 8.028071 4.774340 7.665318 4.294662 47 H 13.146402 11.263298 4.704547 11.654971 2.461937 48 H 10.444788 10.260687 6.323987 9.338413 4.958850 46 47 48 46 H 0.000000 47 H 4.958693 0.000000 48 H 2.485771 4.300617 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2892509 0.0617237 0.0598276 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3107.3512258622 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : TetraHydroFuran, Eps= 7.425700 Eps(inf)= 1.974025 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-44069.chk" B after Tr= 0.000427 0.000146 -0.000219 Rot= 1.000000 -0.000006 -0.000012 -0.000010 Ang= -0.00 deg. ExpMin= 1.17D-01 ExpMax= 2.19D+04 ExpMxC= 3.30D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 1009 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 1009 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= 41425968. Iteration 1 A*A^-1 deviation from unit magnitude is 4.00D-15 for 3300. Iteration 1 A*A^-1 deviation from orthogonality is 3.78D-15 for 1344 232. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 3300. Iteration 1 A^-1*A deviation from orthogonality is 2.17D-15 for 2356 2249. Error on total polarization charges = 0.00946 SCF Done: E(RM062X) = -1794.87932452 A.U. after 10 cycles NFock= 10 Conv=0.84D-08 -V/T= 2.0070 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000038585 0.000001498 0.000002647 2 9 0.000002295 -0.000004077 -0.000000330 3 9 0.000002732 0.000001827 0.000001150 4 8 0.000005345 -0.000001915 0.000005665 5 7 0.000020566 0.000015515 0.000025574 6 7 0.000002994 0.000007952 -0.000011888 7 7 -0.000003196 -0.000003447 -0.000001403 8 7 0.000000037 -0.000005027 0.000005200 9 7 -0.035992684 -0.010310905 0.016848215 10 6 0.000002882 0.000003164 -0.000006153 11 6 -0.000000147 -0.000000769 -0.000004004 12 6 -0.000003779 -0.000008421 -0.000008086 13 6 -0.000004838 0.000012566 0.000009820 14 6 0.000010695 -0.000001466 -0.000002438 15 6 0.000018099 -0.000004682 -0.000013861 16 6 -0.000002489 0.000005106 0.000000607 17 6 0.000001983 -0.000009597 -0.000002745 18 6 0.000014838 -0.000003427 -0.000044083 19 6 0.000000959 -0.000001006 0.000000298 20 6 0.000000473 0.000003100 0.000000414 21 6 -0.000012248 -0.000010350 -0.000005561 22 6 -0.000013277 0.000003598 0.000028312 23 6 -0.000002547 -0.000000289 -0.000000253 24 6 -0.000100531 -0.000023281 0.000046249 25 6 -0.000000244 -0.000001401 0.000003444 26 6 0.000168638 0.000017558 -0.000007809 27 6 0.000101721 0.000058176 -0.000114454 28 6 -0.000012604 -0.000135615 0.000418817 29 6 -0.000373804 0.000029147 -0.000246174 30 6 0.000899983 0.000256818 -0.000415369 31 6 0.035219091 0.010094962 -0.016487852 32 1 -0.000010886 0.000000388 -0.000010856 33 1 -0.000000179 0.000003048 -0.000000689 34 1 0.000003789 -0.000004062 0.000002135 35 1 -0.000003762 0.000004055 -0.000004378 36 1 0.000000207 -0.000000578 0.000001639 37 1 0.000003280 0.000001740 -0.000004902 38 1 -0.000007233 0.000001160 -0.000003134 39 1 -0.000000961 0.000003355 0.000000522 40 1 0.000000218 -0.000000680 0.000000005 41 1 -0.000000214 0.000002510 0.000000690 42 1 0.000003657 0.000001232 0.000006723 43 1 0.000002171 -0.000005559 0.000003038 44 1 -0.000000303 0.000001016 0.000005829 45 1 0.000019615 0.000002431 -0.000013069 46 1 0.000013137 0.000005718 -0.000010983 47 1 -0.000009404 -0.000001766 -0.000007125 48 1 -0.000002660 0.000000682 0.000010605 ------------------------------------------------------------------- Cartesian Forces: Max 0.035992684 RMS 0.004788089 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.041057263 RMS 0.002547098 Search for a local minimum. Step number 163 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 63 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 -1 0 0 0 -1 Use linear search instead of GDIIS. Skip linear search -- no minimum in search direction. Steepest descent instead of Quadratic search. Steepest descent step scaled to max of 0.05000. Iteration 1 RMS(Cart)= 0.00313898 RMS(Int)= 0.00000014 Iteration 2 RMS(Cart)= 0.00000028 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29786 0.00002 0.00000 0.00002 0.00002 3.29789 R2 3.24215 -0.00004 0.00000 -0.00005 -0.00005 3.24211 R3 2.55464 0.00000 0.00000 0.00000 0.00000 2.55464 R4 2.53214 -0.00000 0.00000 -0.00000 -0.00000 2.53213 R5 2.65868 -0.00000 0.00000 -0.00000 -0.00000 2.65868 R6 1.83934 0.00000 0.00000 0.00000 0.00000 1.83934 R7 2.54913 0.00000 0.00000 0.00000 0.00000 2.54913 R8 2.74124 -0.00000 0.00000 -0.00001 -0.00001 2.74124 R9 2.53555 0.00000 0.00000 0.00000 0.00000 2.53556 R10 2.44882 -0.00002 0.00000 -0.00003 -0.00003 2.44879 R11 2.60883 -0.00002 0.00000 -0.00002 -0.00002 2.60880 R12 2.49834 -0.00000 0.00000 -0.00000 -0.00000 2.49834 R13 2.49887 -0.00000 0.00000 -0.00000 -0.00000 2.49886 R14 2.56131 0.00000 0.00000 0.00000 0.00000 2.56131 R15 2.22104 -0.04106 0.00000 -0.05000 -0.05000 2.17104 R16 2.93984 -0.00000 0.00000 -0.00000 -0.00000 2.93984 R17 2.92472 0.00000 0.00000 0.00000 0.00000 2.92472 R18 2.89469 -0.00000 0.00000 -0.00000 -0.00000 2.89469 R19 2.89268 0.00000 0.00000 0.00000 0.00000 2.89269 R20 2.84857 -0.00000 0.00000 -0.00001 -0.00001 2.84857 R21 2.06948 -0.00000 0.00000 -0.00000 -0.00000 2.06948 R22 2.06506 0.00000 0.00000 0.00000 0.00000 2.06506 R23 2.05967 0.00000 0.00000 0.00000 0.00000 2.05967 R24 2.63333 -0.00000 0.00000 -0.00000 -0.00000 2.63333 R25 2.63704 0.00000 0.00000 0.00000 0.00000 2.63704 R26 2.06065 0.00000 0.00000 0.00000 0.00000 2.06065 R27 2.06427 -0.00000 0.00000 -0.00000 -0.00000 2.06426 R28 2.06364 -0.00000 0.00000 -0.00000 -0.00000 2.06364 R29 2.61507 -0.00000 0.00000 -0.00000 -0.00000 2.61507 R30 2.63055 -0.00000 0.00000 -0.00000 -0.00000 2.63055 R31 2.04781 -0.00000 0.00000 -0.00000 -0.00000 2.04781 R32 2.58573 0.00001 0.00000 0.00002 0.00002 2.58574 R33 2.78756 -0.00008 0.00000 -0.00010 -0.00010 2.78746 R34 2.62053 0.00000 0.00000 0.00000 0.00000 2.62053 R35 2.04592 -0.00000 0.00000 -0.00000 -0.00000 2.04592 R36 2.61807 0.00000 0.00000 0.00000 0.00000 2.61807 R37 2.04693 -0.00000 0.00000 -0.00000 -0.00000 2.04693 R38 2.04313 0.00000 0.00000 0.00000 0.00000 2.04313 R39 2.04065 0.00000 0.00000 0.00001 0.00001 2.04065 R40 2.64778 0.00013 0.00000 0.00015 0.00015 2.64793 R41 2.64689 0.00012 0.00000 0.00015 0.00015 2.64704 R42 2.04175 -0.00000 0.00000 -0.00000 -0.00000 2.04175 R43 2.61880 -0.00016 0.00000 -0.00019 -0.00019 2.61861 R44 2.04954 -0.00001 0.00000 -0.00002 -0.00002 2.04953 R45 2.62082 -0.00015 0.00000 -0.00019 -0.00019 2.62063 R46 2.04768 -0.00001 0.00000 -0.00001 -0.00001 2.04767 R47 2.64560 0.00030 0.00000 0.00037 0.00037 2.64597 R48 2.04868 -0.00001 0.00000 -0.00001 -0.00001 2.04867 R49 2.64361 0.00031 0.00000 0.00038 0.00038 2.64399 R50 2.04887 -0.00001 0.00000 -0.00001 -0.00001 2.04885 R51 2.71824 -0.00088 0.00000 -0.00107 -0.00107 2.71716 A1 1.56069 0.00000 0.00000 0.00001 0.00001 1.56070 A2 1.87643 -0.00000 0.00000 -0.00000 -0.00000 1.87642 A3 2.09762 -0.00000 0.00000 -0.00000 -0.00000 2.09761 A4 1.91306 0.00000 0.00000 0.00000 0.00000 1.91307 A5 2.26404 0.00000 0.00000 0.00000 0.00000 2.26404 A6 1.95078 -0.00002 0.00000 -0.00003 -0.00003 1.95075 A7 1.79293 -0.00000 0.00000 -0.00000 -0.00000 1.79293 A8 1.79177 0.00000 0.00000 0.00000 0.00000 1.79177 A9 1.87139 -0.00000 0.00000 -0.00000 -0.00000 1.87139 A10 1.90146 -0.00000 0.00000 -0.00000 -0.00000 1.90146 A11 1.92968 0.00000 0.00000 0.00000 0.00000 1.92968 A12 1.92139 0.00000 0.00000 0.00000 0.00000 1.92139 A13 1.91070 -0.00000 0.00000 -0.00000 -0.00000 1.91069 A14 1.92842 -0.00000 0.00000 -0.00000 -0.00000 1.92842 A15 1.94036 0.00000 0.00000 0.00000 0.00000 1.94036 A16 1.94836 -0.00000 0.00000 -0.00000 -0.00000 1.94836 A17 1.85794 0.00000 0.00000 0.00000 0.00000 1.85794 A18 1.92054 -0.00000 0.00000 -0.00000 -0.00000 1.92054 A19 1.91221 -0.00000 0.00000 -0.00000 -0.00000 1.91221 A20 1.88230 0.00000 0.00000 0.00000 0.00000 1.88230 A21 1.92777 -0.00000 0.00000 -0.00000 -0.00000 1.92776 A22 1.89945 -0.00000 0.00000 -0.00000 -0.00000 1.89945 A23 1.87787 0.00000 0.00000 0.00000 0.00000 1.87787 A24 1.89340 0.00000 0.00000 0.00000 0.00000 1.89340 A25 1.95313 0.00000 0.00000 0.00000 0.00000 1.95313 A26 1.91163 -0.00000 0.00000 -0.00000 -0.00000 1.91163 A27 2.13272 -0.00000 0.00000 -0.00000 -0.00000 2.13272 A28 2.11511 0.00000 0.00000 0.00000 0.00000 2.11511 A29 2.03535 0.00000 0.00000 0.00000 0.00000 2.03535 A30 1.91672 0.00000 0.00000 0.00000 0.00000 1.91672 A31 1.92916 -0.00000 0.00000 -0.00000 -0.00000 1.92915 A32 1.91892 0.00000 0.00000 0.00000 0.00000 1.91892 A33 1.90343 0.00000 0.00000 0.00000 0.00000 1.90343 A34 1.89925 0.00000 0.00000 0.00000 0.00000 1.89925 A35 1.89592 0.00000 0.00000 0.00000 0.00000 1.89592 A36 1.98864 0.00001 0.00000 0.00001 0.00001 1.98865 A37 2.11413 0.00000 0.00000 0.00000 0.00000 2.11414 A38 2.18041 -0.00001 0.00000 -0.00001 -0.00001 2.18040 A39 2.07461 -0.00000 0.00000 -0.00000 -0.00000 2.07460 A40 2.04853 0.00000 0.00000 0.00000 0.00000 2.04853 A41 2.16002 -0.00000 0.00000 -0.00000 -0.00000 2.16002 A42 2.12733 -0.00000 0.00000 -0.00000 -0.00000 2.12733 A43 2.06258 0.00000 0.00000 0.00000 0.00000 2.06258 A44 2.09324 0.00000 0.00000 0.00000 0.00000 2.09324 A45 2.00319 0.00003 0.00000 0.00004 0.00004 2.00323 A46 2.07571 -0.00002 0.00000 -0.00003 -0.00003 2.07569 A47 2.20426 -0.00001 0.00000 -0.00001 -0.00001 2.20425 A48 2.04234 -0.00000 0.00000 -0.00000 -0.00000 2.04233 A49 2.11491 0.00000 0.00000 0.00000 0.00000 2.11491 A50 2.12594 0.00000 0.00000 0.00000 0.00000 2.12594 A51 2.06721 -0.00000 0.00000 -0.00000 -0.00000 2.06721 A52 2.12494 -0.00000 0.00000 -0.00000 -0.00000 2.12494 A53 2.09104 0.00000 0.00000 0.00000 0.00000 2.09104 A54 1.92545 -0.00000 0.00000 -0.00000 -0.00000 1.92545 A55 2.13947 0.00000 0.00000 0.00000 0.00000 2.13948 A56 2.21824 0.00000 0.00000 0.00000 0.00000 2.21824 A57 1.92145 -0.00002 0.00000 -0.00002 -0.00002 1.92142 A58 2.10987 0.00001 0.00000 0.00001 0.00001 2.10988 A59 2.25183 0.00001 0.00000 0.00002 0.00002 2.25185 A60 2.06681 -0.00000 0.00000 -0.00000 -0.00000 2.06681 A61 2.08225 -0.00000 0.00000 -0.00000 -0.00000 2.08225 A62 2.13413 0.00000 0.00000 0.00000 0.00000 2.13413 A63 2.11853 -0.00004 0.00000 -0.00004 -0.00004 2.11849 A64 2.08481 -0.00006 0.00000 -0.00007 -0.00007 2.08474 A65 2.07985 0.00009 0.00000 0.00011 0.00011 2.07996 A66 2.00136 0.00000 0.00000 0.00000 0.00000 2.00136 A67 2.12467 -0.00000 0.00000 -0.00000 -0.00000 2.12467 A68 2.15715 0.00000 0.00000 0.00000 0.00000 2.15715 A69 2.10630 0.00001 0.00000 0.00001 0.00001 2.10631 A70 2.09969 0.00001 0.00000 0.00002 0.00002 2.09971 A71 2.07712 -0.00002 0.00000 -0.00003 -0.00003 2.07709 A72 2.10535 0.00001 0.00000 0.00001 0.00001 2.10537 A73 2.07628 0.00001 0.00000 0.00001 0.00001 2.07629 A74 2.10155 -0.00002 0.00000 -0.00003 -0.00003 2.10152 A75 2.08715 -0.00009 0.00000 -0.00011 -0.00011 2.08704 A76 2.10296 0.00004 0.00000 0.00005 0.00005 2.10302 A77 2.09305 0.00005 0.00000 0.00006 0.00006 2.09311 A78 2.08784 -0.00009 0.00000 -0.00011 -0.00011 2.08773 A79 2.10325 0.00005 0.00000 0.00005 0.00005 2.10331 A80 2.09209 0.00005 0.00000 0.00006 0.00006 2.09215 A81 2.09985 0.00007 0.00000 0.00009 0.00009 2.09994 A82 2.09103 -0.00004 0.00000 -0.00005 -0.00005 2.09099 A83 2.09230 -0.00003 0.00000 -0.00004 -0.00004 2.09226 A84 3.14138 -0.00000 0.00000 -0.00000 -0.00000 3.14138 A85 3.14155 -0.00000 0.00000 -0.00000 -0.00000 3.14155 D1 0.00635 -0.00000 0.00000 -0.00000 -0.00000 0.00635 D2 -3.13709 0.00000 0.00000 0.00000 0.00000 -3.13709 D3 -0.00627 0.00000 0.00000 0.00000 0.00000 -0.00627 D4 3.12704 -0.00000 0.00000 -0.00000 -0.00000 3.12704 D5 -2.89437 -0.00001 0.00000 -0.00001 -0.00001 -2.89438 D6 -0.81540 -0.00000 0.00000 -0.00001 -0.00001 -0.81541 D7 1.30699 -0.00000 0.00000 -0.00000 -0.00000 1.30698 D8 3.02950 -0.00001 0.00000 -0.00001 -0.00001 3.02949 D9 0.01424 0.00000 0.00000 0.00000 0.00000 0.01424 D10 -1.02134 0.00001 0.00000 0.00001 0.00001 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0.00000 0.00000 -0.00740 D85 0.00529 -0.00000 0.00000 -0.00000 -0.00000 0.00529 D86 -3.12715 0.00000 0.00000 0.00000 0.00000 -3.12715 D87 3.13939 -0.00000 0.00000 -0.00001 -0.00001 3.13939 D88 0.00695 -0.00000 0.00000 -0.00000 -0.00000 0.00694 D89 -2.96473 0.00001 0.00000 0.00001 0.00001 -2.96472 D90 0.17691 0.00001 0.00000 0.00001 0.00001 0.17692 D91 0.18464 0.00001 0.00000 0.00001 0.00001 0.18466 D92 -2.95690 0.00001 0.00000 0.00001 0.00001 -2.95689 D93 3.14090 -0.00000 0.00000 -0.00000 -0.00000 3.14090 D94 -0.00131 0.00000 0.00000 0.00000 0.00000 -0.00130 D95 -0.00253 0.00000 0.00000 0.00000 0.00000 -0.00253 D96 3.13845 0.00000 0.00000 0.00000 0.00000 3.13845 D97 3.14017 -0.00000 0.00000 -0.00000 -0.00000 3.14017 D98 -0.00080 -0.00000 0.00000 -0.00000 -0.00000 -0.00080 D99 -0.00171 -0.00000 0.00000 -0.00000 -0.00000 -0.00171 D100 3.14051 -0.00000 0.00000 -0.00000 -0.00000 3.14051 D101 -3.13365 0.00000 0.00000 0.00000 0.00000 -3.13364 D102 0.02081 0.00000 0.00000 0.00000 0.00000 0.02081 D103 0.00790 0.00000 0.00000 0.00000 0.00000 0.00790 D104 -3.12083 0.00000 0.00000 0.00000 0.00000 -3.12083 D105 3.13525 -0.00000 0.00000 -0.00000 -0.00000 3.13525 D106 -0.00367 -0.00000 0.00000 -0.00000 -0.00000 -0.00367 D107 -0.00630 -0.00000 0.00000 -0.00000 -0.00000 -0.00630 D108 3.13797 -0.00000 0.00000 -0.00000 -0.00000 3.13797 D109 -0.00424 0.00000 0.00000 0.00000 0.00000 -0.00424 D110 -3.13946 0.00000 0.00000 0.00000 0.00000 -3.13946 D111 3.12466 0.00000 0.00000 0.00000 0.00000 3.12466 D112 -0.01056 0.00000 0.00000 0.00000 0.00000 -0.01056 D113 0.00107 0.00000 0.00000 0.00000 0.00000 0.00107 D114 -3.13896 0.00000 0.00000 0.00000 0.00000 -3.13895 D115 3.13996 -0.00000 0.00000 -0.00000 -0.00000 3.13996 D116 -0.00007 0.00000 0.00000 0.00000 0.00000 -0.00007 D117 -0.00110 -0.00000 0.00000 -0.00000 -0.00000 -0.00110 D118 -3.13964 -0.00000 0.00000 -0.00000 -0.00000 -3.13964 D119 3.13415 -0.00000 0.00000 -0.00000 -0.00000 3.13415 D120 -0.00439 -0.00000 0.00000 -0.00000 -0.00000 -0.00439 D121 0.00268 0.00000 0.00000 0.00000 0.00000 0.00268 D122 3.14121 0.00000 0.00000 0.00000 0.00000 3.14121 D123 -3.14047 -0.00000 0.00000 -0.00000 -0.00000 -3.14047 D124 -0.00194 0.00000 0.00000 0.00000 0.00000 -0.00193 Item Value Threshold Converged? Maximum Force 0.041057 0.000002 NO RMS Force 0.002547 0.000001 NO Maximum Displacement 0.044426 0.000006 NO RMS Displacement 0.003139 0.000004 NO Predicted change in Energy=-1.967107D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.755131 -1.550848 2.612998 2 9 0 -3.555336 -0.923413 1.740861 3 9 0 -6.938723 -0.986103 -1.490636 4 8 0 -0.783643 0.306932 -1.222268 5 7 0 -2.202046 2.003492 0.786511 6 7 0 1.568888 -1.038485 0.239075 7 7 0 -1.992145 2.743449 -0.321665 8 7 0 -3.827319 3.466155 0.769473 9 7 0 8.686465 0.777247 -1.729348 10 6 0 -1.506292 -0.179868 -0.117637 11 6 0 -0.867348 -1.539041 0.288054 12 6 0 -1.386447 0.832490 1.046890 13 6 0 -2.976169 -0.397431 -0.489865 14 6 0 -0.780290 -2.488445 -0.909538 15 6 0 0.498041 -1.351035 0.898475 16 6 0 -3.934521 -0.763684 0.453140 17 6 0 -3.420315 -0.237719 -1.803081 18 6 0 2.667914 -0.932728 1.067803 19 6 0 -5.269971 -0.967591 0.153151 20 6 0 -4.752090 -0.433335 -2.157829 21 6 0 -3.305205 2.437109 1.415265 22 6 0 2.413776 -1.172773 2.390709 23 6 0 -5.652156 -0.794982 -1.168645 24 6 0 3.972630 -0.574325 0.480375 25 6 0 -2.990582 3.609349 -0.287146 26 6 0 5.155891 -0.656043 1.226459 27 6 0 4.033271 -0.142852 -0.850889 28 6 0 6.372702 -0.306778 0.662921 29 6 0 5.245814 0.207379 -1.425548 30 6 0 6.419064 0.127247 -0.667490 31 6 0 7.679364 0.488566 -1.257860 32 1 0 -1.520178 -1.972609 1.052985 33 1 0 -0.341742 1.141860 1.130882 34 1 0 -1.716934 0.404629 1.993285 35 1 0 -0.119251 -2.067512 -1.667774 36 1 0 -1.769111 -2.646098 -1.346151 37 1 0 -0.381529 -3.453968 -0.591288 38 1 0 -1.021845 1.243501 -1.338376 39 1 0 -2.694406 0.038604 -2.558733 40 1 0 -5.980383 -1.247558 0.920664 41 1 0 -5.094127 -0.310356 -3.178216 42 1 0 -3.674403 1.982007 2.323849 43 1 0 3.092549 -1.141583 3.229999 44 1 0 -3.111501 4.367894 -1.046988 45 1 0 5.132705 -1.006118 2.252707 46 1 0 3.116614 -0.084182 -1.425733 47 1 0 7.286571 -0.373055 1.242357 48 1 0 5.290217 0.543424 -2.455405 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.442345 0.000000 3 F 8.738086 4.679082 0.000000 4 O 4.530832 4.239830 6.295154 0.000000 5 N 4.971347 3.362878 6.046418 2.987537 0.000000 6 N 2.561294 5.341000 8.681825 3.078973 4.875782 7 N 5.882241 4.488146 6.304338 2.864991 1.348943 8 N 7.040438 4.503985 5.883156 4.817851 2.186593 9 N 9.337132 12.837301 15.726184 9.495329 11.242459 10 C 3.801314 2.864517 5.660958 1.406913 2.463457 11 C 2.835127 3.116877 6.350675 2.386565 3.818300 12 C 3.566420 2.875564 6.369778 2.405963 1.450602 13 C 4.988059 2.363944 4.129153 2.416550 2.827159 14 C 3.955359 4.144251 6.365611 2.812818 5.007541 15 C 1.745167 4.162012 7.819622 2.981463 4.307651 16 C 5.222782 1.351858 3.585103 3.725754 3.281747 17 C 6.217750 3.612192 3.610664 2.754274 3.634995 18 C 2.535437 6.259548 9.941626 4.323705 5.693595 19 C 6.533980 2.337252 2.342458 4.862440 4.317481 20 C 7.371507 4.107576 2.352034 4.143892 4.594560 21 C 5.815900 3.385511 5.776252 4.225223 1.341758 22 C 1.715650 6.009558 10.127631 5.046446 5.828201 23 C 7.478335 3.588645 1.339948 4.991944 4.853591 24 C 3.981704 7.640743 11.095587 5.128132 6.698170 25 C 7.004915 4.997769 6.176923 4.080563 2.086457 26 C 4.699984 8.730497 12.400453 6.496280 7.836193 27 C 4.972641 8.056885 11.022930 4.852101 6.794634 28 C 6.075163 10.005405 13.501604 7.425891 8.881381 29 C 6.290266 9.421522 12.243021 6.033704 7.974324 30 C 6.757051 10.314684 13.429356 7.226275 8.941922 31 C 8.190711 11.713433 14.694125 8.465031 10.203761 32 H 2.790799 2.390786 6.066616 3.303871 4.042936 33 H 3.263506 3.868412 7.410853 2.535684 2.078878 34 H 3.212327 2.281915 6.429535 3.349680 2.061068 35 H 4.399602 4.973373 6.906955 2.505569 5.189858 36 H 4.821435 3.960794 5.431514 3.115586 5.133650 37 H 3.896320 4.681419 7.063709 3.834605 5.915782 38 H 5.155519 4.538259 6.324853 0.973336 2.546685 39 H 6.416578 4.489230 4.495006 2.347159 3.910736 40 H 6.951484 2.580435 2.607899 5.832212 4.986296 41 H 8.324110 5.190475 2.589806 4.773579 5.425595 42 H 5.673222 2.965724 5.832303 4.872096 2.128780 43 H 2.451878 6.816121 11.087605 6.078301 6.625320 44 H 7.961020 5.997251 6.596191 4.684128 3.127175 45 H 4.426024 8.703498 12.638527 6.985894 8.062633 46 H 4.902964 7.432802 10.095914 3.925095 6.127035 47 H 6.776840 10.867307 14.498416 8.465525 9.792325 48 H 7.116298 9.899701 12.361926 6.202285 8.293119 6 7 8 9 10 6 N 0.000000 7 N 5.224788 0.000000 8 N 7.049267 2.254053 0.000000 9 N 7.604701 10.948983 13.041055 0.000000 10 C 3.212662 2.970431 4.412213 10.363685 0.000000 11 C 2.487610 4.469523 5.834825 10.035459 1.555694 12 C 3.589863 2.427257 3.601529 10.448641 1.547693 13 C 4.647564 3.295712 4.151829 11.786994 1.531805 14 C 2.990039 5.402490 6.896429 10.047700 2.546314 15 C 1.295843 4.945156 6.475393 8.859194 2.534062 16 C 5.514422 4.083274 4.243006 12.900659 2.561820 17 C 5.450117 3.622378 4.527955 12.149473 2.550990 18 C 1.380519 6.095986 7.850301 6.853540 4.404096 19 C 6.839766 4.974074 4.703106 14.190502 3.854752 20 C 6.787203 4.591378 4.962895 13.499773 3.842113 21 C 6.100816 2.198840 1.322342 12.507753 3.526251 22 C 2.315469 6.488906 7.943509 7.753971 4.758634 23 C 7.361009 5.160770 5.024303 14.435454 4.321015 24 C 2.460009 6.872366 8.789099 5.378649 5.525559 25 C 6.532078 1.322064 1.355388 12.101825 4.073085 26 C 3.740024 8.065212 9.894414 4.822454 6.813078 27 C 2.839606 6.701973 8.799965 4.823950 5.588003 28 C 4.877670 8.957899 10.875974 3.500223 7.918581 29 C 4.224089 7.748435 9.887340 3.500732 6.888507 30 C 5.070010 8.815472 10.872054 2.586725 7.950342 31 C 6.473841 9.974921 12.057358 1.148864 9.280258 32 H 3.328268 4.934938 5.914680 10.930629 2.141138 33 H 3.033105 2.720075 4.205023 9.477466 2.159153 34 H 3.994553 3.302243 3.914637 11.055657 2.200455 35 H 2.746777 5.335268 7.093055 9.254030 2.808916 36 H 4.029839 5.490585 6.787616 11.008415 2.767781 37 H 3.213750 6.408959 7.849411 10.071091 3.494162 38 H 3.795748 2.055487 4.153783 9.727360 1.936716 39 H 5.211864 3.579641 4.910047 11.434933 2.723654 40 H 7.582860 5.777331 5.184364 15.041237 4.715455 41 H 7.523551 5.206525 5.608128 13.899166 4.717704 42 H 6.400137 3.226225 2.154568 13.064107 3.916027 43 H 3.358243 7.318600 8.670065 7.718091 5.768960 44 H 7.265599 2.101874 2.150596 12.351127 4.911469 45 H 4.093476 8.452817 10.123401 5.627287 7.097711 46 H 2.465307 5.942548 8.101977 5.644243 4.805365 47 H 5.843053 9.912281 11.767825 3.480506 8.899514 48 H 4.859110 7.900997 10.103053 3.480852 7.223631 11 12 13 14 15 11 C 0.000000 12 C 2.543512 0.000000 13 C 2.521023 2.530126 0.000000 14 C 1.530743 3.901749 3.061103 0.000000 15 C 1.507397 2.888097 3.860957 2.489326 0.000000 16 C 3.167962 3.064798 1.393499 3.844589 4.493430 17 C 3.547383 3.661188 1.395460 3.582446 4.887882 18 C 3.670654 4.422022 5.879503 4.268518 2.216304 19 C 4.441603 4.372735 2.449505 4.857935 5.828593 20 C 4.721880 4.816647 2.436655 4.642942 6.143863 21 C 4.798282 2.528267 3.431093 6.003414 5.392753 22 C 3.914216 4.502069 6.160388 4.777518 2.434868 23 C 5.056677 5.074793 2.789210 5.164304 6.512074 24 C 4.938932 5.569539 7.018438 5.309045 3.584809 25 C 5.598651 3.473305 4.011931 6.515816 6.179126 26 C 6.159521 6.711942 8.315231 6.569508 4.720822 27 C 5.221360 5.824620 7.023347 5.354961 4.125267 28 C 7.353729 7.851736 9.420113 7.641832 5.971399 29 C 6.584616 7.105674 8.297126 6.621757 5.510997 30 C 7.535343 8.022623 9.411549 7.663624 6.300483 31 C 8.918931 9.360507 10.719851 8.974947 7.720448 32 H 1.095120 2.808292 2.642250 2.159865 2.117412 33 H 2.858994 1.092783 3.454916 4.187451 2.640790 34 H 2.721665 1.089931 2.897414 4.203993 3.031020 35 H 2.159675 4.169556 3.512638 1.090450 2.734963 36 H 2.170110 4.239534 2.691973 1.092361 3.443184 37 H 2.162454 4.697575 4.010594 1.092029 2.723116 38 H 3.226713 2.447725 2.689240 3.764262 3.747689 39 H 3.732466 3.916826 2.133010 3.573466 4.906639 40 H 5.160260 5.044479 3.426019 5.650699 6.479288 41 H 5.602710 5.736245 3.423530 5.338554 6.998198 42 H 4.941841 2.861251 3.750499 6.230219 5.527219 43 H 4.949121 5.359509 7.156850 5.826550 3.494474 44 H 6.458361 4.456368 4.799689 7.243122 7.037028 45 H 6.335969 6.879957 8.581727 6.867357 4.840766 46 H 4.574455 5.218401 6.172195 4.607907 3.723411 47 H 8.291961 8.758584 10.407931 8.612768 6.867230 48 H 7.055412 7.545030 8.548784 6.959382 6.148369 16 17 18 19 20 16 C 0.000000 17 C 2.373095 0.000000 18 C 6.633139 6.766945 0.000000 19 C 1.383834 2.789406 7.990483 0.000000 20 C 2.755850 1.392026 8.106205 2.427810 0.000000 21 C 3.400999 4.186371 6.866927 4.128585 4.806238 22 C 6.649993 7.245607 1.368316 8.005544 8.519719 23 C 2.362506 2.386246 8.616510 1.386724 1.385422 24 C 7.909465 7.744876 1.475061 9.256749 9.115961 25 C 4.534585 4.157242 7.381391 5.132042 4.790163 26 C 9.123881 9.105187 2.508338 10.485593 10.472397 27 C 8.097631 7.514759 2.483844 9.393540 8.886790 28 C 10.319478 10.098966 3.779047 11.672548 11.477528 29 C 9.420774 8.685760 3.763271 10.698344 10.045140 30 C 10.452096 9.911415 4.266839 11.768843 11.284062 31 C 11.805846 11.136769 5.704684 13.107121 12.498036 32 H 2.765930 3.844149 4.315285 3.985061 4.808737 33 H 4.122923 4.470905 3.655943 5.449145 5.722590 34 H 2.941886 4.210286 4.676744 4.230030 5.210193 35 H 4.555714 3.776702 4.066867 5.572747 4.936992 36 H 3.386729 2.955596 5.333855 4.161888 3.801750 37 H 4.577359 4.587693 4.290493 5.534720 5.538961 38 H 3.965098 2.857030 4.913246 5.015990 4.171092 39 H 3.354539 1.083655 6.545970 3.873019 2.148840 40 H 2.153662 3.872016 8.655276 1.082655 3.413031 41 H 3.838872 2.167469 8.869347 3.400130 1.083191 42 H 3.332572 4.692899 7.092131 3.994734 5.203915 43 H 7.565280 8.280475 2.213375 8.912295 9.542991 44 H 5.409328 4.677468 8.122227 5.879347 5.193967 45 H 9.247259 9.497052 2.735795 10.612506 10.839284 46 H 7.328738 6.549611 2.671906 8.579516 7.910397 47 H 11.255593 11.132404 4.655716 12.617709 12.509767 48 H 9.760326 8.769782 4.633411 10.982045 10.094085 21 22 23 24 25 21 C 0.000000 22 C 6.832970 0.000000 23 C 4.757224 8.824454 0.000000 24 C 7.931559 2.537230 9.767520 0.000000 25 C 2.090774 7.697187 5.221030 8.159567 0.000000 26 C 9.010737 3.023522 11.071121 1.401224 9.319313 27 C 8.102153 3.767155 9.712555 1.400754 7.983190 28 C 10.087459 4.405484 12.173339 2.421828 10.193614 29 C 9.282340 4.948644 10.946985 2.421694 8.983740 30 C 10.209542 5.204322 12.116766 2.791924 10.040475 31 C 11.471843 6.618045 13.393465 4.229785 11.159271 32 H 4.771078 4.231458 4.836909 5.696843 5.925901 33 H 3.246638 3.812816 6.102432 4.688523 3.887887 34 H 2.643423 4.439472 5.188722 5.968114 4.134341 35 H 6.320367 4.867039 5.699255 4.856711 6.509795 36 H 5.985315 5.799255 4.305366 6.371501 6.460967 37 H 6.875967 4.680800 5.931531 5.329118 7.535921 38 H 3.771070 5.616755 5.062016 5.617572 3.252422 39 H 4.681726 7.215118 3.372758 7.352634 4.242411 40 H 4.580172 8.522237 2.162814 9.985467 5.829859 41 H 5.643481 9.387508 2.141176 9.780647 5.305401 42 H 1.081180 6.857334 4.880645 8.271054 3.151689 43 H 7.551924 1.079867 9.794798 2.942237 8.482108 44 H 3.134987 8.546662 5.755434 8.771731 1.080450 45 H 9.151800 2.727524 11.316512 2.161800 9.682003 46 H 7.461095 4.030414 8.801288 2.146218 7.227475 47 H 10.959591 5.069753 13.168204 3.406367 11.127389 48 H 9.615062 5.891016 11.098767 3.406495 9.092463 26 27 28 29 30 26 C 0.000000 27 C 2.416406 0.000000 28 C 1.385709 2.791314 0.000000 29 C 2.790471 1.386779 2.428155 0.000000 30 C 2.407529 2.408028 1.400186 1.399139 0.000000 31 C 3.721544 3.722676 2.455471 2.455474 1.437861 32 H 6.806860 6.149271 8.076181 7.528221 8.390530 33 H 5.784942 4.971784 6.884860 6.215253 7.069093 34 H 6.996340 6.438471 8.229106 7.759329 8.564528 35 H 6.180288 4.649199 7.118833 5.832471 6.969010 36 H 7.650772 6.338703 8.706200 7.573494 8.671692 37 H 6.464952 5.524611 7.556287 6.765237 7.686285 38 H 6.953493 5.264391 7.815873 6.353321 7.554021 39 H 8.742848 6.943435 9.628644 8.022449 9.308061 40 H 11.156164 10.228980 12.391538 11.560668 12.576113 41 H 11.161700 9.420929 12.093077 10.500204 11.791896 42 H 9.281038 8.602454 10.437506 9.837558 10.689543 43 H 2.916728 4.305354 4.248082 5.303807 5.278831 44 H 9.937720 8.451807 10.711043 9.343334 10.438332 45 H 1.084562 3.403864 2.134031 3.874910 3.386265 46 H 3.394083 1.083581 3.874807 2.149069 3.394968 47 H 2.149449 3.875388 1.084110 3.408711 2.156475 48 H 3.874648 2.150666 3.408603 1.084207 2.155027 31 32 33 34 35 31 C 0.000000 32 H 9.799437 0.000000 33 H 8.394702 3.330870 0.000000 34 H 9.943209 2.564009 1.782807 0.000000 35 H 8.217053 3.061721 4.264041 4.697598 0.000000 36 H 9.955280 2.504278 4.745703 4.523438 1.777707 37 H 8.998105 2.488891 4.908063 4.832401 1.774788 38 H 8.734269 4.038602 2.563221 3.505256 3.447606 39 H 10.464695 4.297476 4.512811 4.670149 3.443974 40 H 13.940903 4.520690 6.127624 4.696513 6.459505 41 H 12.941721 5.782669 6.577418 6.217802 5.488026 42 H 11.998626 4.679185 3.638083 2.535563 6.706025 43 H 6.620962 5.167905 4.627608 5.201092 5.929687 44 H 11.468933 6.866162 4.777236 5.186091 7.124141 45 H 4.587334 6.828930 5.986807 6.998218 6.639259 46 H 4.601620 5.586595 4.472101 5.940691 3.803026 47 H 2.673529 8.952835 7.778081 9.068174 8.135493 48 H 2.673041 8.063542 6.703622 8.301221 6.058028 36 37 38 39 40 36 H 0.000000 37 H 1.774221 0.000000 38 H 3.960738 4.799412 0.000000 39 H 3.087741 4.627991 2.395519 0.000000 40 H 4.982888 6.204951 5.991304 4.955609 0.000000 41 H 4.457340 6.227606 4.731064 2.502837 4.297047 42 H 6.206319 6.992201 4.581850 5.345729 4.209105 43 H 6.844009 5.658495 6.594460 8.269892 9.362817 44 H 7.147558 8.297104 3.770066 4.604573 6.605712 45 H 7.954645 6.669861 7.472291 9.246895 11.195238 46 H 5.517251 4.928363 4.347092 5.921716 9.466487 47 H 9.688781 8.464870 8.848910 10.688201 13.299636 48 H 7.825446 7.184900 6.448255 8.001233 11.900919 41 42 43 44 45 41 H 0.000000 42 H 6.127256 0.000000 43 H 10.429661 7.507966 0.000000 44 H 5.509897 4.167956 9.334730 0.000000 45 H 11.600306 9.300489 2.266205 10.379543 0.000000 46 H 8.398728 8.027852 4.774361 7.665105 4.294823 47 H 13.146372 11.263165 4.704379 11.654938 2.461853 48 H 10.444425 10.260371 6.323988 9.338044 4.959054 46 47 48 46 H 0.000000 47 H 4.958900 0.000000 48 H 2.485692 4.301024 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2893976 0.0617712 0.0598753 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3108.2292791768 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : TetraHydroFuran, Eps= 7.425700 Eps(inf)= 1.974025 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-44069.chk" B after Tr= -0.000429 -0.000142 0.000225 Rot= 1.000000 0.000005 0.000012 0.000010 Ang= 0.00 deg. ExpMin= 1.17D-01 ExpMax= 2.19D+04 ExpMxC= 3.30D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 1009 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 1009 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= 41403675. Iteration 1 A*A^-1 deviation from unit magnitude is 3.22D-15 for 3173. Iteration 1 A*A^-1 deviation from orthogonality is 4.22D-15 for 3684 241. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 365. Iteration 1 A^-1*A deviation from orthogonality is 3.33D-15 for 3684 241. EnCoef did 1 forward-backward iterations Error on total polarization charges = 0.00945 SCF Done: E(RM062X) = -1794.87981423 A.U. after 10 cycles NFock= 10 Conv=0.79D-08 -V/T= 2.0070 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000019822 -0.000011954 -0.000005859 2 9 0.000000019 -0.000003883 -0.000000794 3 9 -0.000001966 0.000001243 -0.000000103 4 8 0.000001980 0.000003834 0.000000756 5 7 0.000017872 0.000018227 0.000024242 6 7 -0.000001804 -0.000002881 0.000004321 7 7 -0.000005211 -0.000002965 0.000001549 8 7 -0.000002172 -0.000001119 0.000002955 9 7 0.020417690 0.005855188 -0.009560764 10 6 0.000004435 -0.000003787 -0.000004059 11 6 0.000003571 -0.000000103 -0.000001627 12 6 -0.000000408 -0.000012030 -0.000006771 13 6 -0.000003880 0.000015880 0.000008073 14 6 0.000005866 0.000002008 -0.000001848 15 6 -0.000014114 -0.000014553 0.000020420 16 6 -0.000000434 0.000004939 0.000001215 17 6 0.000001666 -0.000009659 -0.000001231 18 6 -0.000004835 -0.000013333 0.000021634 19 6 -0.000000257 -0.000001201 -0.000000266 20 6 -0.000001083 0.000002475 0.000000772 21 6 -0.000008075 -0.000012466 -0.000007026 22 6 0.000003431 0.000017174 -0.000015108 23 6 0.000001478 0.000000328 0.000000342 24 6 0.000056219 0.000016549 -0.000028761 25 6 -0.000001667 -0.000000749 0.000004185 26 6 -0.000093508 -0.000023440 -0.000001679 27 6 -0.000059813 -0.000017557 0.000067980 28 6 0.000006971 0.000079521 -0.000239059 29 6 0.000211526 -0.000012804 0.000138697 30 6 -0.000510726 -0.000144740 0.000234042 31 6 -0.019979986 -0.005724445 0.009354249 32 1 -0.000012205 0.000000254 -0.000011314 33 1 -0.000000770 0.000000623 -0.000000582 34 1 0.000005388 -0.000004302 0.000001331 35 1 -0.000003260 0.000003697 -0.000003696 36 1 -0.000001246 -0.000002387 -0.000001121 37 1 0.000003753 0.000001881 -0.000004141 38 1 -0.000006358 -0.000001779 -0.000002769 39 1 -0.000000301 0.000003501 0.000001069 40 1 0.000000049 -0.000000741 -0.000000066 41 1 -0.000000562 0.000002453 0.000000516 42 1 0.000003953 0.000000996 0.000006431 43 1 0.000000505 -0.000003868 -0.000004970 44 1 -0.000000439 0.000001159 0.000005860 45 1 -0.000010261 -0.000007465 0.000003411 46 1 -0.000007786 -0.000001330 0.000004937 47 1 0.000006007 -0.000001996 0.000000784 48 1 0.000000569 0.000005608 -0.000006155 ------------------------------------------------------------------- Cartesian Forces: Max 0.020417690 RMS 0.002716381 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.023292617 RMS 0.001445022 Search for a local minimum. Step number 164 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 63 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 -1 0 0 0 Use linear search instead of GDIIS. Skip linear search -- no minimum in search direction. Steepest descent instead of Quadratic search. Steepest descent step scaled to max of 0.05000. Iteration 1 RMS(Cart)= 0.00313698 RMS(Int)= 0.00000013 Iteration 2 RMS(Cart)= 0.00000036 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29789 -0.00001 0.00000 -0.00003 -0.00003 3.29786 R2 3.24211 0.00002 0.00000 0.00005 0.00005 3.24216 R3 2.55464 -0.00000 0.00000 -0.00000 -0.00000 2.55464 R4 2.53213 0.00000 0.00000 0.00000 0.00000 2.53214 R5 2.65868 0.00000 0.00000 0.00000 0.00000 2.65868 R6 1.83934 -0.00000 0.00000 -0.00000 -0.00000 1.83934 R7 2.54913 -0.00000 0.00000 -0.00000 -0.00000 2.54913 R8 2.74124 0.00000 0.00000 0.00001 0.00001 2.74125 R9 2.53556 -0.00000 0.00000 -0.00000 -0.00000 2.53555 R10 2.44879 0.00001 0.00000 0.00003 0.00003 2.44882 R11 2.60880 0.00001 0.00000 0.00002 0.00002 2.60882 R12 2.49834 0.00000 0.00000 0.00000 0.00000 2.49834 R13 2.49886 0.00000 0.00000 0.00000 0.00000 2.49887 R14 2.56131 -0.00000 0.00000 -0.00000 -0.00000 2.56131 R15 2.17104 0.02329 0.00000 0.05000 0.05000 2.22104 R16 2.93984 0.00000 0.00000 0.00000 0.00000 2.93984 R17 2.92472 -0.00000 0.00000 -0.00000 -0.00000 2.92472 R18 2.89469 0.00000 0.00000 0.00000 0.00000 2.89469 R19 2.89269 -0.00000 0.00000 -0.00000 -0.00000 2.89268 R20 2.84857 0.00000 0.00000 0.00001 0.00001 2.84857 R21 2.06948 0.00000 0.00000 0.00000 0.00000 2.06948 R22 2.06506 -0.00000 0.00000 -0.00000 -0.00000 2.06506 R23 2.05967 -0.00000 0.00000 -0.00000 -0.00000 2.05967 R24 2.63333 0.00000 0.00000 0.00000 0.00000 2.63333 R25 2.63704 -0.00000 0.00000 -0.00000 -0.00000 2.63704 R26 2.06065 -0.00000 0.00000 -0.00000 -0.00000 2.06065 R27 2.06426 0.00000 0.00000 0.00000 0.00000 2.06427 R28 2.06364 0.00000 0.00000 0.00000 0.00000 2.06364 R29 2.61507 0.00000 0.00000 0.00000 0.00000 2.61507 R30 2.63055 0.00000 0.00000 0.00000 0.00000 2.63055 R31 2.04781 0.00000 0.00000 0.00000 0.00000 2.04781 R32 2.58574 -0.00001 0.00000 -0.00002 -0.00002 2.58573 R33 2.78746 0.00004 0.00000 0.00010 0.00010 2.78756 R34 2.62053 -0.00000 0.00000 -0.00000 -0.00000 2.62053 R35 2.04592 0.00000 0.00000 0.00000 0.00000 2.04592 R36 2.61807 -0.00000 0.00000 -0.00000 -0.00000 2.61807 R37 2.04693 0.00000 0.00000 0.00000 0.00000 2.04693 R38 2.04313 -0.00000 0.00000 -0.00000 -0.00000 2.04313 R39 2.04065 -0.00000 0.00000 -0.00001 -0.00001 2.04065 R40 2.64793 -0.00007 0.00000 -0.00015 -0.00015 2.64778 R41 2.64704 -0.00007 0.00000 -0.00015 -0.00015 2.64689 R42 2.04175 0.00000 0.00000 0.00000 0.00000 2.04175 R43 2.61861 0.00009 0.00000 0.00019 0.00019 2.61880 R44 2.04953 0.00001 0.00000 0.00002 0.00002 2.04954 R45 2.62063 0.00009 0.00000 0.00019 0.00019 2.62082 R46 2.04767 0.00000 0.00000 0.00001 0.00001 2.04768 R47 2.64597 -0.00017 0.00000 -0.00037 -0.00037 2.64560 R48 2.04867 0.00001 0.00000 0.00001 0.00001 2.04868 R49 2.64399 -0.00018 0.00000 -0.00038 -0.00038 2.64361 R50 2.04885 0.00001 0.00000 0.00001 0.00001 2.04887 R51 2.71716 0.00050 0.00000 0.00107 0.00107 2.71824 A1 1.56070 -0.00000 0.00000 -0.00001 -0.00001 1.56069 A2 1.87642 -0.00000 0.00000 -0.00000 -0.00000 1.87642 A3 2.09761 0.00000 0.00000 0.00000 0.00000 2.09762 A4 1.91307 -0.00000 0.00000 -0.00000 -0.00000 1.91306 A5 2.26404 -0.00000 0.00000 -0.00000 -0.00000 2.26404 A6 1.95075 0.00001 0.00000 0.00003 0.00003 1.95078 A7 1.79293 0.00000 0.00000 0.00000 0.00000 1.79293 A8 1.79177 -0.00000 0.00000 -0.00000 -0.00000 1.79177 A9 1.87139 0.00000 0.00000 0.00000 0.00000 1.87139 A10 1.90146 0.00000 0.00000 0.00000 0.00000 1.90146 A11 1.92968 -0.00000 0.00000 -0.00000 -0.00000 1.92968 A12 1.92139 -0.00000 0.00000 -0.00000 -0.00000 1.92139 A13 1.91069 0.00000 0.00000 0.00000 0.00000 1.91069 A14 1.92842 0.00000 0.00000 0.00000 0.00000 1.92842 A15 1.94036 -0.00000 0.00000 -0.00000 -0.00000 1.94036 A16 1.94836 0.00000 0.00000 0.00000 0.00000 1.94836 A17 1.85794 -0.00000 0.00000 -0.00000 -0.00000 1.85794 A18 1.92054 0.00000 0.00000 0.00000 0.00000 1.92054 A19 1.91221 -0.00000 0.00000 -0.00000 -0.00000 1.91221 A20 1.88230 -0.00000 0.00000 -0.00000 -0.00000 1.88230 A21 1.92776 0.00000 0.00000 0.00000 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Maximum Force 0.023293 0.000002 NO RMS Force 0.001445 0.000001 NO Maximum Displacement 0.044393 0.000006 NO RMS Displacement 0.003137 0.000004 NO Predicted change in Energy=-7.325098D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.754332 -1.551052 2.613285 2 9 0 -3.556037 -0.923350 1.740895 3 9 0 -6.939238 -0.985930 -1.490800 4 8 0 -0.784104 0.306778 -1.222109 5 7 0 -2.202520 2.003444 0.786584 6 7 0 1.568294 -1.038722 0.239432 7 7 0 -1.992540 2.743373 -0.321595 8 7 0 -3.827729 3.466181 0.769450 9 7 0 8.709957 0.783547 -1.739565 10 6 0 -1.506836 -0.179967 -0.117507 11 6 0 -0.867989 -1.539168 0.288242 12 6 0 -1.386993 0.832400 1.047013 13 6 0 -2.976706 -0.397454 -0.489810 14 6 0 -0.780901 -2.488588 -0.909336 15 6 0 0.497370 -1.351229 0.898758 16 6 0 -3.935135 -0.763629 0.453148 17 6 0 -3.420767 -0.237753 -1.803056 18 6 0 2.667292 -0.933007 1.068221 19 6 0 -5.270580 -0.967469 0.153084 20 6 0 -4.752533 -0.433303 -2.157879 21 6 0 -3.305687 2.437120 1.415281 22 6 0 2.413030 -1.173044 2.391097 23 6 0 -5.652678 -0.794873 -1.168738 24 6 0 3.972112 -0.574646 0.480873 25 6 0 -2.990941 3.609319 -0.287134 26 6 0 5.155281 -0.656423 1.226946 27 6 0 4.032956 -0.143152 -0.850293 28 6 0 6.372200 -0.307162 0.663394 29 6 0 5.245696 0.207036 -1.424803 30 6 0 6.418746 0.126848 -0.666810 31 6 0 7.679610 0.488260 -1.257303 32 1 0 -1.520895 -1.972696 1.053132 33 1 0 -0.342274 1.141713 1.131048 34 1 0 -1.717544 0.404568 1.993398 35 1 0 -0.119792 -2.067693 -1.667533 36 1 0 -1.769701 -2.646198 -1.346014 37 1 0 -0.382207 -3.454126 -0.591050 38 1 0 -1.022257 1.243354 -1.338247 39 1 0 -2.694797 0.038508 -2.558673 40 1 0 -5.981053 -1.247375 0.920562 41 1 0 -5.094503 -0.310334 -3.178289 42 1 0 -3.674941 1.982052 2.323859 43 1 0 3.091743 -1.141885 3.230433 44 1 0 -3.111793 4.367856 -1.046995 45 1 0 5.132032 -1.006527 2.253191 46 1 0 3.116369 -0.084398 -1.425247 47 1 0 7.286033 -0.373504 1.242892 48 1 0 5.290216 0.543115 -2.454652 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.442337 0.000000 3 F 8.738072 4.679083 0.000000 4 O 4.530846 4.239837 6.295154 0.000000 5 N 4.971343 3.362863 6.046432 2.987545 0.000000 6 N 2.561288 5.341018 8.681854 3.079002 4.875775 7 N 5.882254 4.488123 6.304329 2.865002 1.348943 8 N 7.040429 4.503943 5.883155 4.817862 2.186595 9 N 9.364274 12.863969 15.750880 9.520098 11.267285 10 C 3.801313 2.864524 5.660963 1.406914 2.463461 11 C 2.835117 3.116895 6.350680 2.386570 3.818301 12 C 3.566416 2.875567 6.369792 2.405965 1.450604 13 C 4.988049 2.363945 4.129158 2.416549 2.827165 14 C 3.955347 4.144282 6.365627 2.812811 5.007544 15 C 1.745154 4.162017 7.819627 2.981483 4.307646 16 C 5.222770 1.351857 3.585106 3.725755 3.281743 17 C 6.217738 3.612192 3.610667 2.754270 3.635014 18 C 2.535472 6.259586 9.941671 4.323751 5.693605 19 C 6.533966 2.337251 2.342460 4.862440 4.317481 20 C 7.371494 4.107576 2.352035 4.143888 4.594580 21 C 5.815882 3.385478 5.776269 4.225229 1.341757 22 C 1.715675 6.009566 10.127639 5.046464 5.828193 23 C 7.478320 3.588644 1.339950 4.991942 4.853602 24 C 3.981791 7.640830 11.095684 5.128221 6.698215 25 C 7.004922 4.997732 6.176907 4.080574 2.086459 26 C 4.700069 8.730547 12.400488 6.496301 7.836200 27 C 4.972719 8.057034 11.023138 4.852294 6.794733 28 C 6.075342 10.005528 13.501691 7.425950 8.881435 29 C 6.290420 9.421779 12.243371 6.034031 7.974536 30 C 6.757216 10.314857 13.429556 7.226465 8.942046 31 C 8.191443 11.714163 14.694846 8.465733 10.204399 32 H 2.790791 2.390805 6.066609 3.303874 4.042938 33 H 3.263519 3.868420 7.410863 2.535681 2.078882 34 H 3.212301 2.281925 6.429558 3.349680 2.061069 35 H 4.399592 4.973397 6.906974 2.505559 5.189856 36 H 4.821424 3.960834 5.431534 3.115577 5.133661 37 H 3.896303 4.681452 7.063725 3.834600 5.915783 38 H 5.155539 4.538256 6.324844 0.973334 2.546696 39 H 6.416568 4.489230 4.495009 2.347151 3.910761 40 H 6.951470 2.580434 2.607900 5.832213 4.986290 41 H 8.324096 5.190475 2.589806 4.773573 5.425620 42 H 5.673187 2.965695 5.832339 4.872101 2.128778 43 H 2.451893 6.816118 11.087603 6.078318 6.625308 44 H 7.961033 5.997212 6.596160 4.684139 3.127177 45 H 4.426109 8.703558 12.638571 6.985926 8.062662 46 H 4.903064 7.432988 10.096153 3.925300 6.127141 47 H 6.776999 10.867420 14.498499 8.465585 9.792381 48 H 7.116443 9.899966 12.362303 6.202611 8.293326 6 7 8 9 10 6 N 0.000000 7 N 5.224800 0.000000 8 N 7.049265 2.254052 0.000000 9 N 7.631542 10.972465 13.064656 0.000000 10 C 3.212676 2.970434 4.412214 10.389528 0.000000 11 C 2.487630 4.469528 5.834822 10.062010 1.555695 12 C 3.589847 2.427261 3.601533 10.474530 1.547693 13 C 4.647585 3.295706 4.151825 11.812482 1.531806 14 C 2.990066 5.402492 6.896431 10.073357 2.546312 15 C 1.295859 4.945167 6.475387 8.886203 2.534066 16 C 5.514443 4.083255 4.242980 12.926720 2.561825 17 C 5.450141 3.622385 4.527973 12.173805 2.550989 18 C 1.380531 6.096015 7.850314 6.880699 4.404131 19 C 6.839790 4.974054 4.703082 14.216314 3.854756 20 C 6.787229 4.591380 4.962912 13.523843 3.842115 21 C 6.100802 2.198837 1.322343 12.532479 3.526251 22 C 2.315445 6.488919 7.943502 7.780867 4.758639 23 C 7.361035 5.160760 5.024300 14.460377 4.321018 24 C 2.460081 6.872429 8.789145 5.405757 5.525640 25 C 6.532088 1.322064 1.355387 12.124584 4.073086 26 C 3.740028 8.065230 9.894424 4.848652 6.813102 27 C 2.839737 6.702101 8.800070 4.850145 5.588169 28 C 4.877749 8.957948 10.876025 3.525473 7.918661 29 C 4.224320 7.748686 9.887559 3.525981 6.888794 30 C 5.070179 8.815618 10.872178 2.613752 7.950517 31 C 6.474572 9.975549 12.057969 1.175323 9.280973 32 H 3.328288 4.934940 5.914672 10.957479 2.141137 33 H 3.033076 2.720085 4.205033 9.503241 2.159150 34 H 3.994523 3.302246 3.914640 11.082030 2.200454 35 H 2.746804 5.335269 7.093057 9.278967 2.808911 36 H 4.029867 5.490589 6.787624 11.033642 2.767783 37 H 3.213772 6.408961 7.849410 10.096752 3.494160 38 H 3.795773 2.055502 4.153796 9.751331 1.936716 39 H 5.211887 3.579661 4.910079 11.458378 2.723651 40 H 7.582883 5.777306 5.184327 15.067405 4.715460 41 H 7.523578 5.206534 5.608157 13.922270 4.717704 42 H 6.400112 3.226222 2.154569 13.089443 3.916028 43 H 3.358218 7.318611 8.670052 7.744191 5.768961 44 H 7.265617 2.101875 2.150595 12.372578 4.911469 45 H 4.093470 8.452858 10.123435 5.652257 7.097745 46 H 2.465446 5.942667 8.102087 5.669245 4.805554 47 H 5.843114 9.912338 11.767881 3.501625 8.899589 48 H 4.859321 7.901241 10.103271 3.501968 7.223920 11 12 13 14 15 11 C 0.000000 12 C 2.543508 0.000000 13 C 2.521025 2.530129 0.000000 14 C 1.530743 3.901743 3.061111 0.000000 15 C 1.507400 2.888085 3.860960 2.489330 0.000000 16 C 3.167971 3.064803 1.393499 3.844611 4.493433 17 C 3.547377 3.661196 1.395460 3.582441 4.887885 18 C 3.670697 4.422029 5.879541 4.268559 2.216346 19 C 4.441611 4.372743 2.449507 4.857958 5.828597 20 C 4.721877 4.816658 2.436657 4.642942 6.143866 21 C 4.798277 2.528268 3.431095 6.003414 5.392738 22 C 3.914222 4.502059 6.160392 4.777521 2.434868 23 C 5.056680 5.074804 2.789212 5.164317 6.512077 24 C 4.939027 5.569586 7.018525 5.309141 3.584904 25 C 5.598652 3.473310 4.011921 6.515818 6.179133 26 C 6.159560 6.711952 8.315259 6.569534 4.720868 27 C 5.221531 5.824716 7.023531 5.355163 4.125409 28 C 7.353836 7.851804 9.420195 7.641920 5.971524 29 C 6.584899 7.105879 8.297441 6.622081 5.511236 30 C 7.535532 8.022752 9.411735 7.663827 6.300668 31 C 8.919677 9.361175 10.720570 8.975687 7.721198 32 H 1.095120 2.808296 2.642242 2.159864 2.117414 33 H 2.858990 1.092782 3.454917 4.187438 2.640780 34 H 2.721656 1.089931 2.897422 4.203987 3.030990 35 H 2.159674 4.169543 3.512647 1.090449 2.734969 36 H 2.170113 4.239538 2.691987 1.092362 3.443190 37 H 2.162453 4.697568 4.010602 1.092029 2.723116 38 H 3.226716 2.447729 2.689232 3.764254 3.747708 39 H 3.732454 3.916833 2.133009 3.573447 4.906641 40 H 5.160271 5.044486 3.426020 5.650727 6.479292 41 H 5.602704 5.736257 3.423531 5.338549 6.998200 42 H 4.941833 2.861249 3.750509 6.230220 5.527192 43 H 4.949121 5.359496 7.156847 5.826548 3.494468 44 H 6.458363 4.456373 4.799676 7.243123 7.037041 45 H 6.336007 6.879986 8.581764 6.867376 4.840806 46 H 4.574660 5.218511 6.172408 4.608145 3.723575 47 H 8.292056 8.758649 10.408009 8.612844 6.867337 48 H 7.055697 7.545227 8.549110 6.959718 6.148599 16 17 18 19 20 16 C 0.000000 17 C 2.373094 0.000000 18 C 6.633178 6.766984 0.000000 19 C 1.383835 2.789405 7.990524 0.000000 20 C 2.755850 1.392027 8.106246 2.427809 0.000000 21 C 3.400986 4.186393 6.866927 4.128580 4.806263 22 C 6.649998 7.245611 1.368308 8.005550 8.519724 23 C 2.362507 2.386246 8.616552 1.386723 1.385421 24 C 7.909554 7.744965 1.475111 9.256841 9.116052 25 C 4.534556 4.157251 7.381417 5.132011 4.790166 26 C 9.123920 9.105206 2.508342 10.485633 10.472420 27 C 8.097804 7.514964 2.483870 9.393724 8.887001 28 C 10.319580 10.099029 3.779141 11.672649 11.477594 29 C 9.421070 8.686109 3.763381 10.698656 10.045497 30 C 10.452278 9.911610 4.266970 11.769031 11.284260 31 C 11.806574 11.137473 5.705383 13.107851 12.498740 32 H 2.765932 3.844132 4.315332 3.985060 4.808721 33 H 4.122927 4.470907 3.655941 5.449152 5.722595 34 H 2.941899 4.210298 4.676735 4.230048 5.210209 35 H 4.555734 3.776703 4.066903 5.572769 4.936999 36 H 3.386761 2.955590 5.333898 4.161919 3.801751 37 H 4.577382 4.587686 4.290532 5.534744 5.538960 38 H 3.965090 2.857022 4.913289 5.015980 4.171083 39 H 3.354538 1.083655 6.546007 3.873018 2.148841 40 H 2.153663 3.872015 8.655317 1.082655 3.413030 41 H 3.838872 2.167470 8.869387 3.400129 1.083191 42 H 3.332571 4.692927 7.092117 3.994746 5.203952 43 H 7.565276 8.280474 2.213357 8.912291 9.542990 44 H 5.409294 4.677471 8.122261 5.879307 5.193960 45 H 9.247307 9.497080 2.735782 10.612554 10.839315 46 H 7.328945 6.549840 2.671926 8.579735 7.910633 47 H 11.255688 11.132465 4.655783 12.617804 12.509831 48 H 9.760635 8.770151 4.633498 10.982375 10.094467 21 22 23 24 25 21 C 0.000000 22 C 6.832951 0.000000 23 C 4.757237 8.824459 0.000000 24 C 7.931595 2.537276 9.767614 0.000000 25 C 2.090773 7.697195 5.221014 8.159626 0.000000 26 C 9.010740 3.023587 11.071153 1.401143 9.319330 27 C 8.102241 3.767154 9.712757 1.400676 7.983315 28 C 10.087512 4.405648 12.173424 2.421835 10.193661 29 C 9.282537 4.948708 10.947326 2.421703 8.983986 30 C 10.209655 5.204448 12.116962 2.792005 10.040616 31 C 11.472468 6.618732 13.394184 4.230434 11.159879 32 H 4.771070 4.231472 4.836900 5.696941 5.925896 33 H 3.246641 3.812811 6.102439 4.688554 3.887898 34 H 2.643423 4.439444 5.188742 5.968146 4.134344 35 H 6.320365 4.867038 5.699271 4.856801 6.509798 36 H 5.985326 5.799261 4.305384 6.371598 6.460971 37 H 6.875965 4.680800 5.931544 5.329213 7.535922 38 H 3.771080 5.616777 5.062006 5.617654 3.252437 39 H 4.681755 7.215122 3.372758 7.352719 4.242438 40 H 4.580157 8.522243 2.162814 9.985558 5.829818 41 H 5.643514 9.387512 2.141176 9.780737 5.305415 42 H 1.081180 6.857299 4.880675 8.271077 3.151688 43 H 7.551897 1.079864 9.794795 2.942259 8.482114 44 H 3.134987 8.546679 5.755406 8.771796 1.080450 45 H 9.151825 2.727585 11.316553 2.161723 9.682044 46 H 7.461197 4.030423 8.801520 2.146143 7.227592 47 H 10.959646 5.069891 13.168285 3.406347 11.127445 48 H 9.615258 5.891068 11.099131 3.406479 9.092706 26 27 28 29 30 26 C 0.000000 27 C 2.416192 0.000000 28 C 1.385809 2.791094 0.000000 29 C 2.790252 1.386878 2.427751 0.000000 30 C 2.407524 2.408020 1.399991 1.398939 0.000000 31 C 3.722101 3.723228 2.455829 2.455826 1.438429 32 H 6.806916 6.149432 8.076313 7.528488 8.390720 33 H 5.784946 4.971844 6.884918 6.215417 7.069204 34 H 6.996346 6.438542 8.229181 7.759499 8.564640 35 H 6.180298 4.649415 7.118893 5.832818 6.969214 36 H 7.650798 6.338912 8.706283 7.573833 8.671896 37 H 6.464984 5.524801 7.556389 6.765541 7.686487 38 H 6.953512 5.264568 7.815923 6.353635 7.554200 39 H 8.742858 6.943647 9.628688 8.022811 9.308256 40 H 11.156210 10.229155 12.391650 11.560966 12.576298 41 H 11.161717 9.421147 12.093130 10.500576 11.792097 42 H 9.281034 8.602524 10.437561 9.837729 10.689641 43 H 2.916817 4.305308 4.248276 5.303803 5.278934 44 H 9.937740 8.451942 10.711085 9.343596 10.438480 45 H 1.084570 3.403675 2.134147 3.874699 3.386234 46 H 3.393891 1.083584 3.874593 2.149178 3.394929 47 H 2.149512 3.875176 1.084117 3.408313 2.156270 48 H 3.874437 2.150728 3.408206 1.084214 2.154817 31 32 33 34 35 31 C 0.000000 32 H 9.800189 0.000000 33 H 8.395347 3.330880 0.000000 34 H 9.943871 2.564011 1.782806 0.000000 35 H 8.217777 3.061720 4.264017 4.697584 0.000000 36 H 9.956012 2.504278 4.745698 4.523446 1.777707 37 H 8.998844 2.488892 4.908050 4.832393 1.774788 38 H 8.734942 4.038602 2.563225 3.505259 3.447594 39 H 10.465380 4.297455 4.512811 4.670157 3.443961 40 H 13.941637 4.520694 6.127632 4.696531 6.459531 41 H 12.942407 5.782650 6.577423 6.217819 5.488027 42 H 11.999249 4.679177 3.638082 2.535560 6.706022 43 H 6.621607 5.167912 4.627603 5.201058 5.929684 44 H 11.469519 6.866155 4.777248 5.186094 7.124144 45 H 4.587822 6.828987 5.986834 6.998241 6.639263 46 H 4.602098 5.586792 4.472159 5.940786 3.803275 47 H 2.673671 8.952954 7.778140 9.068244 8.135545 48 H 2.673174 8.063813 6.703768 8.301388 6.058388 36 37 38 39 40 36 H 0.000000 37 H 1.774221 0.000000 38 H 3.960726 4.799405 0.000000 39 H 3.087716 4.627971 2.395513 0.000000 40 H 4.982926 6.204982 5.991295 4.955608 0.000000 41 H 4.457331 6.227598 4.731056 2.502839 4.297046 42 H 6.206336 6.992198 4.581859 5.345761 4.209108 43 H 6.844009 5.658491 6.594482 8.269892 9.362812 44 H 7.147557 8.297104 3.770080 4.604596 6.605661 45 H 7.954667 6.669879 7.472327 9.246913 11.195292 46 H 5.517498 4.928589 4.347266 5.921944 9.466701 47 H 9.688854 8.464956 8.848965 10.688246 13.299741 48 H 7.825805 7.185216 6.448566 8.001618 11.901237 41 42 43 44 45 41 H 0.000000 42 H 6.127301 0.000000 43 H 10.429660 7.507921 0.000000 44 H 5.509901 4.167956 9.334746 0.000000 45 H 11.600331 9.300505 2.266298 10.379589 0.000000 46 H 8.398966 8.027946 4.774331 7.665223 4.294662 47 H 13.146425 11.263218 4.704551 11.654992 2.461938 48 H 10.444827 10.260543 6.323978 9.338303 4.958850 46 47 48 46 H 0.000000 47 H 4.958693 0.000000 48 H 2.485771 4.300617 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2892523 0.0617241 0.0598277 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3107.3540046004 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : TetraHydroFuran, Eps= 7.425700 Eps(inf)= 1.974025 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-44069.chk" B after Tr= 0.000427 0.000146 -0.000219 Rot= 1.000000 -0.000006 -0.000012 -0.000010 Ang= -0.00 deg. ExpMin= 1.17D-01 ExpMax= 2.19D+04 ExpMxC= 3.30D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 1009 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 1009 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= 41425968. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 126. Iteration 1 A*A^-1 deviation from orthogonality is 2.33D-15 for 2308 2046. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 742. Iteration 1 A^-1*A deviation from orthogonality is 2.17D-15 for 2356 2249. Error on total polarization charges = 0.00946 SCF Done: E(RM062X) = -1794.87932453 A.U. after 10 cycles NFock= 10 Conv=0.84D-08 -V/T= 2.0070 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000038603 0.000001409 0.000002636 2 9 0.000002286 -0.000004041 -0.000000323 3 9 0.000002734 0.000001819 0.000001147 4 8 0.000005351 -0.000001919 0.000005673 5 7 0.000019982 0.000014967 0.000024976 6 7 0.000003013 0.000007874 -0.000011896 7 7 -0.000003068 -0.000003350 -0.000001310 8 7 0.000000076 -0.000004985 0.000005234 9 7 -0.035992651 -0.010311804 0.016847780 10 6 0.000002805 0.000003158 -0.000006128 11 6 -0.000000184 -0.000000877 -0.000004007 12 6 -0.000003651 -0.000008170 -0.000007810 13 6 -0.000004760 0.000012316 0.000009655 14 6 0.000010553 -0.000001525 -0.000002400 15 6 0.000018124 -0.000004397 -0.000014007 16 6 -0.000002465 0.000004995 0.000000586 17 6 0.000001953 -0.000009423 -0.000002709 18 6 0.000014759 -0.000003115 -0.000044062 19 6 0.000000950 -0.000000960 0.000000305 20 6 0.000000484 0.000003046 0.000000402 21 6 -0.000011925 -0.000010015 -0.000005230 22 6 -0.000013222 0.000003327 0.000028274 23 6 -0.000002555 -0.000000248 -0.000000247 24 6 -0.000100516 -0.000023263 0.000046295 25 6 -0.000000235 -0.000001386 0.000003458 26 6 0.000168638 0.000017548 -0.000007809 27 6 0.000101716 0.000058221 -0.000114438 28 6 -0.000012597 -0.000135682 0.000418796 29 6 -0.000373799 0.000029118 -0.000246185 30 6 0.000899979 0.000256859 -0.000415349 31 6 0.035219065 0.010095807 -0.016487433 32 1 -0.000010697 0.000000451 -0.000010662 33 1 -0.000000169 0.000003020 -0.000000716 34 1 0.000003760 -0.000004025 0.000002143 35 1 -0.000003702 0.000004021 -0.000004348 36 1 0.000000220 -0.000000517 0.000001589 37 1 0.000003217 0.000001718 -0.000004892 38 1 -0.000007158 0.000001184 -0.000003082 39 1 -0.000000969 0.000003383 0.000000524 40 1 0.000000226 -0.000000720 -0.000000004 41 1 -0.000000220 0.000002545 0.000000695 42 1 0.000003509 0.000001064 0.000006579 43 1 0.000002151 -0.000005474 0.000003050 44 1 -0.000000305 0.000001015 0.000005829 45 1 0.000019621 0.000002388 -0.000013083 46 1 0.000013139 0.000005709 -0.000010985 47 1 -0.000009411 -0.000001715 -0.000007106 48 1 -0.000002655 0.000000649 0.000010596 ------------------------------------------------------------------- Cartesian Forces: Max 0.035992651 RMS 0.004788091 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.041057281 RMS 0.002547099 Search for a local minimum. Step number 165 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 63 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 -1 0 0 Use linear search instead of GDIIS. Skip linear search -- no minimum in search direction. Steepest descent instead of Quadratic search. Steepest descent step scaled to max of 0.05000. Iteration 1 RMS(Cart)= 0.00313896 RMS(Int)= 0.00000014 Iteration 2 RMS(Cart)= 0.00000028 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29786 0.00002 0.00000 0.00002 0.00002 3.29789 R2 3.24216 -0.00004 0.00000 -0.00005 -0.00005 3.24211 R3 2.55464 0.00000 0.00000 0.00000 0.00000 2.55464 R4 2.53214 -0.00000 0.00000 -0.00000 -0.00000 2.53213 R5 2.65868 -0.00000 0.00000 -0.00000 -0.00000 2.65868 R6 1.83934 0.00000 0.00000 0.00000 0.00000 1.83934 R7 2.54913 0.00000 0.00000 0.00000 0.00000 2.54913 R8 2.74125 -0.00000 0.00000 -0.00001 -0.00001 2.74124 R9 2.53555 0.00000 0.00000 0.00000 0.00000 2.53556 R10 2.44882 -0.00002 0.00000 -0.00003 -0.00003 2.44879 R11 2.60882 -0.00002 0.00000 -0.00002 -0.00002 2.60880 R12 2.49834 -0.00000 0.00000 -0.00000 -0.00000 2.49834 R13 2.49887 -0.00000 0.00000 -0.00000 -0.00000 2.49886 R14 2.56131 0.00000 0.00000 0.00000 0.00000 2.56131 R15 2.22104 -0.04106 0.00000 -0.05000 -0.05000 2.17104 R16 2.93984 -0.00000 0.00000 -0.00000 -0.00000 2.93984 R17 2.92472 0.00000 0.00000 0.00000 0.00000 2.92472 R18 2.89469 -0.00000 0.00000 -0.00000 -0.00000 2.89469 R19 2.89268 0.00000 0.00000 0.00000 0.00000 2.89269 R20 2.84857 -0.00000 0.00000 -0.00001 -0.00001 2.84857 R21 2.06948 -0.00000 0.00000 -0.00000 -0.00000 2.06948 R22 2.06506 0.00000 0.00000 0.00000 0.00000 2.06506 R23 2.05967 0.00000 0.00000 0.00000 0.00000 2.05967 R24 2.63333 -0.00000 0.00000 -0.00000 -0.00000 2.63333 R25 2.63704 0.00000 0.00000 0.00000 0.00000 2.63704 R26 2.06065 0.00000 0.00000 0.00000 0.00000 2.06065 R27 2.06427 -0.00000 0.00000 -0.00000 -0.00000 2.06426 R28 2.06364 -0.00000 0.00000 -0.00000 -0.00000 2.06364 R29 2.61507 -0.00000 0.00000 -0.00000 -0.00000 2.61507 R30 2.63055 -0.00000 0.00000 -0.00000 -0.00000 2.63055 R31 2.04781 -0.00000 0.00000 -0.00000 -0.00000 2.04781 R32 2.58573 0.00001 0.00000 0.00002 0.00002 2.58574 R33 2.78756 -0.00008 0.00000 -0.00010 -0.00010 2.78746 R34 2.62053 0.00000 0.00000 0.00000 0.00000 2.62053 R35 2.04592 -0.00000 0.00000 -0.00000 -0.00000 2.04592 R36 2.61807 0.00000 0.00000 0.00000 0.00000 2.61807 R37 2.04693 -0.00000 0.00000 -0.00000 -0.00000 2.04693 R38 2.04313 0.00000 0.00000 0.00000 0.00000 2.04313 R39 2.04065 0.00000 0.00000 0.00001 0.00001 2.04065 R40 2.64778 0.00013 0.00000 0.00015 0.00015 2.64793 R41 2.64689 0.00012 0.00000 0.00015 0.00015 2.64704 R42 2.04175 -0.00000 0.00000 -0.00000 -0.00000 2.04175 R43 2.61880 -0.00016 0.00000 -0.00019 -0.00019 2.61861 R44 2.04954 -0.00001 0.00000 -0.00002 -0.00002 2.04953 R45 2.62082 -0.00015 0.00000 -0.00019 -0.00019 2.62063 R46 2.04768 -0.00001 0.00000 -0.00001 -0.00001 2.04767 R47 2.64560 0.00030 0.00000 0.00037 0.00037 2.64597 R48 2.04868 -0.00001 0.00000 -0.00001 -0.00001 2.04867 R49 2.64361 0.00031 0.00000 0.00038 0.00038 2.64399 R50 2.04887 -0.00001 0.00000 -0.00001 -0.00001 2.04885 R51 2.71824 -0.00088 0.00000 -0.00107 -0.00107 2.71716 A1 1.56069 0.00000 0.00000 0.00001 0.00001 1.56070 A2 1.87642 -0.00000 0.00000 -0.00000 -0.00000 1.87642 A3 2.09762 -0.00000 0.00000 -0.00000 -0.00000 2.09761 A4 1.91306 0.00000 0.00000 0.00000 0.00000 1.91306 A5 2.26404 0.00000 0.00000 0.00000 0.00000 2.26404 A6 1.95078 -0.00002 0.00000 -0.00003 -0.00003 1.95075 A7 1.79293 -0.00000 0.00000 -0.00000 -0.00000 1.79293 A8 1.79177 0.00000 0.00000 0.00000 0.00000 1.79177 A9 1.87139 -0.00000 0.00000 -0.00000 -0.00000 1.87139 A10 1.90146 -0.00000 0.00000 -0.00000 -0.00000 1.90145 A11 1.92968 0.00000 0.00000 0.00000 0.00000 1.92968 A12 1.92139 0.00000 0.00000 0.00000 0.00000 1.92139 A13 1.91069 -0.00000 0.00000 -0.00000 -0.00000 1.91069 A14 1.92842 -0.00000 0.00000 -0.00000 -0.00000 1.92842 A15 1.94036 0.00000 0.00000 0.00000 0.00000 1.94036 A16 1.94836 -0.00000 0.00000 -0.00000 -0.00000 1.94836 A17 1.85794 0.00000 0.00000 0.00000 0.00000 1.85794 A18 1.92054 -0.00000 0.00000 -0.00000 -0.00000 1.92054 A19 1.91221 -0.00000 0.00000 -0.00000 -0.00000 1.91221 A20 1.88230 0.00000 0.00000 0.00000 0.00000 1.88230 A21 1.92777 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0.00001 2.10988 A59 2.25183 0.00001 0.00000 0.00002 0.00002 2.25185 A60 2.06681 -0.00000 0.00000 -0.00000 -0.00000 2.06681 A61 2.08225 -0.00000 0.00000 -0.00000 -0.00000 2.08225 A62 2.13413 0.00000 0.00000 0.00000 0.00000 2.13413 A63 2.11853 -0.00004 0.00000 -0.00004 -0.00004 2.11848 A64 2.08481 -0.00006 0.00000 -0.00007 -0.00007 2.08474 A65 2.07985 0.00009 0.00000 0.00011 0.00011 2.07996 A66 2.00136 0.00000 0.00000 0.00000 0.00000 2.00136 A67 2.12467 -0.00000 0.00000 -0.00000 -0.00000 2.12467 A68 2.15715 0.00000 0.00000 0.00000 0.00000 2.15715 A69 2.10630 0.00001 0.00000 0.00001 0.00001 2.10631 A70 2.09969 0.00001 0.00000 0.00002 0.00002 2.09971 A71 2.07712 -0.00002 0.00000 -0.00003 -0.00003 2.07709 A72 2.10535 0.00001 0.00000 0.00001 0.00001 2.10537 A73 2.07628 0.00001 0.00000 0.00001 0.00001 2.07629 A74 2.10155 -0.00002 0.00000 -0.00003 -0.00003 2.10152 A75 2.08715 -0.00009 0.00000 -0.00011 -0.00011 2.08704 A76 2.10297 0.00004 0.00000 0.00005 0.00005 2.10302 A77 2.09305 0.00005 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0.00000 1.25937 D48 -3.04170 0.00000 0.00000 0.00000 0.00000 -3.04169 D49 0.10135 0.00001 0.00000 0.00001 0.00001 0.10136 D50 1.18357 0.00001 0.00000 0.00001 0.00001 1.18358 D51 -1.95656 0.00001 0.00000 0.00001 0.00001 -1.95655 D52 -0.93530 0.00000 0.00000 0.00000 0.00000 -0.93529 D53 2.20775 0.00001 0.00000 0.00001 0.00001 2.20776 D54 1.10744 -0.00000 0.00000 -0.00000 -0.00000 1.10744 D55 -0.99346 -0.00000 0.00000 -0.00000 -0.00000 -0.99347 D56 -3.08645 -0.00000 0.00000 -0.00000 -0.00000 -3.08645 D57 -1.06029 -0.00000 0.00000 -0.00000 -0.00000 -1.06030 D58 3.12199 -0.00000 0.00000 -0.00000 -0.00000 3.12199 D59 1.02900 -0.00000 0.00000 -0.00000 -0.00000 1.02900 D60 -3.12699 -0.00000 0.00000 -0.00000 -0.00000 -3.12700 D61 1.05529 -0.00000 0.00000 -0.00000 -0.00000 1.05528 D62 -1.03770 -0.00000 0.00000 -0.00000 -0.00000 -1.03770 D63 1.85898 0.00001 0.00000 0.00001 0.00001 1.85899 D64 -1.28467 0.00001 0.00000 0.00001 0.00001 -1.28466 D65 -2.26110 0.00001 0.00000 0.00001 0.00001 -2.26110 D66 0.87843 0.00001 0.00000 0.00001 0.00001 0.87844 D67 -0.17608 0.00000 0.00000 0.00001 0.00001 -0.17608 D68 2.96345 0.00001 0.00000 0.00001 0.00001 2.96346 D69 0.00789 0.00000 0.00000 0.00000 0.00000 0.00789 D70 3.14077 0.00000 0.00000 0.00000 0.00000 3.14077 D71 -3.13509 -0.00000 0.00000 -0.00000 -0.00000 -3.13510 D72 -0.00222 -0.00000 0.00000 -0.00000 -0.00000 -0.00222 D73 3.14014 -0.00000 0.00000 -0.00000 -0.00000 3.14014 D74 0.00759 -0.00000 0.00000 -0.00000 -0.00000 0.00759 D75 -0.00007 0.00000 0.00000 0.00000 0.00000 -0.00007 D76 -3.13262 0.00000 0.00000 0.00000 0.00000 -3.13262 D77 3.13589 0.00000 0.00000 0.00000 0.00000 3.13589 D78 -0.00388 0.00000 0.00000 0.00000 0.00000 -0.00387 D79 0.00289 0.00000 0.00000 0.00000 0.00000 0.00290 D80 -3.13687 0.00000 0.00000 0.00000 0.00000 -3.13687 D81 0.00151 -0.00000 0.00000 -0.00000 -0.00000 0.00151 D82 -3.13979 0.00000 0.00000 0.00000 0.00000 -3.13979 D83 3.13390 0.00000 0.00000 0.00000 0.00000 3.13390 D84 -0.00740 0.00000 0.00000 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0.02082 D103 0.00790 0.00000 0.00000 0.00000 0.00000 0.00790 D104 -3.12083 0.00000 0.00000 0.00000 0.00000 -3.12083 D105 3.13524 -0.00000 0.00000 -0.00000 -0.00000 3.13524 D106 -0.00368 -0.00000 0.00000 -0.00000 -0.00000 -0.00368 D107 -0.00630 -0.00000 0.00000 -0.00000 -0.00000 -0.00630 D108 3.13797 -0.00000 0.00000 -0.00000 -0.00000 3.13796 D109 -0.00424 0.00000 0.00000 0.00000 0.00000 -0.00424 D110 -3.13945 0.00000 0.00000 0.00000 0.00000 -3.13945 D111 3.12466 0.00000 0.00000 0.00000 0.00000 3.12466 D112 -0.01056 0.00000 0.00000 0.00000 0.00000 -0.01056 D113 0.00107 0.00000 0.00000 0.00000 0.00000 0.00107 D114 -3.13895 0.00000 0.00000 0.00000 0.00000 -3.13895 D115 3.13995 -0.00000 0.00000 -0.00000 -0.00000 3.13995 D116 -0.00007 0.00000 0.00000 0.00000 0.00000 -0.00007 D117 -0.00110 -0.00000 0.00000 -0.00000 -0.00000 -0.00110 D118 -3.13964 -0.00000 0.00000 -0.00000 -0.00000 -3.13964 D119 3.13415 -0.00000 0.00000 -0.00000 -0.00000 3.13415 D120 -0.00439 -0.00000 0.00000 -0.00000 -0.00000 -0.00439 D121 0.00268 0.00000 0.00000 0.00000 0.00000 0.00268 D122 3.14121 0.00000 0.00000 0.00000 0.00000 3.14122 D123 -3.14047 -0.00000 0.00000 -0.00000 -0.00000 -3.14047 D124 -0.00194 0.00000 0.00000 0.00000 0.00000 -0.00193 Item Value Threshold Converged? Maximum Force 0.041057 0.000002 NO RMS Force 0.002547 0.000001 NO Maximum Displacement 0.044426 0.000006 NO RMS Displacement 0.003139 0.000004 NO Predicted change in Energy=-1.967029D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.755117 -1.550902 2.612980 2 9 0 -3.555312 -0.923340 1.740886 3 9 0 -6.938749 -0.986076 -1.490557 4 8 0 -0.783651 0.306894 -1.222316 5 7 0 -2.201996 2.003496 0.786476 6 7 0 1.568880 -1.038504 0.239067 7 7 0 -1.992129 2.743425 -0.321724 8 7 0 -3.827274 3.466154 0.769449 9 7 0 8.686447 0.777349 -1.729283 10 6 0 -1.506285 -0.179882 -0.117665 11 6 0 -0.867356 -1.539060 0.288032 12 6 0 -1.386400 0.832489 1.046847 13 6 0 -2.976172 -0.397429 -0.489863 14 6 0 -0.780301 -2.488467 -0.909558 15 6 0 0.498032 -1.351067 0.898460 16 6 0 -3.934515 -0.763640 0.453167 17 6 0 -3.420334 -0.237754 -1.803078 18 6 0 2.667903 -0.932757 1.067800 19 6 0 -5.269972 -0.967537 0.153204 20 6 0 -4.752118 -0.433362 -2.157800 21 6 0 -3.305139 2.437123 1.415250 22 6 0 2.413761 -1.172821 2.390702 23 6 0 -5.652175 -0.794964 -1.168591 24 6 0 3.972618 -0.574333 0.480384 25 6 0 -2.990567 3.609325 -0.287197 26 6 0 5.155882 -0.656095 1.226459 27 6 0 4.033255 -0.142790 -0.850857 28 6 0 6.372692 -0.306804 0.662935 29 6 0 5.245796 0.207470 -1.425502 30 6 0 6.419050 0.127294 -0.667453 31 6 0 7.679348 0.488644 -1.257807 32 1 0 -1.520195 -1.972621 1.052959 33 1 0 -0.341689 1.141849 1.130806 34 1 0 -1.716864 0.404643 1.993257 35 1 0 -0.119261 -2.067538 -1.667796 36 1 0 -1.769123 -2.646117 -1.346170 37 1 0 -0.381543 -3.453991 -0.591306 38 1 0 -1.021853 1.243461 -1.338437 39 1 0 -2.694432 0.038534 -2.558749 40 1 0 -5.980377 -1.247469 0.920737 41 1 0 -5.094168 -0.310413 -3.178186 42 1 0 -3.674308 1.982046 2.323857 43 1 0 3.092532 -1.141640 3.229995 44 1 0 -3.111509 4.367851 -1.047054 45 1 0 5.132698 -1.006228 2.252688 46 1 0 3.116596 -0.084085 -1.425694 47 1 0 7.286563 -0.373116 1.242362 48 1 0 5.290197 0.543573 -2.455341 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.442317 0.000000 3 F 8.738056 4.679082 0.000000 4 O 4.530862 4.239829 6.295154 0.000000 5 N 4.971355 3.362845 6.046424 2.987542 0.000000 6 N 2.561294 5.340980 8.681826 3.078983 4.875748 7 N 5.882270 4.488103 6.304316 2.864991 1.348943 8 N 7.040438 4.503922 5.883133 4.817852 2.186593 9 N 9.337131 12.837254 15.726202 9.495320 11.242360 10 C 3.801323 2.864516 5.660958 1.406913 2.463457 11 C 2.835126 3.116890 6.350668 2.386567 3.818299 12 C 3.566430 2.875553 6.369786 2.405963 1.450602 13 C 4.988051 2.363943 4.129153 2.416549 2.827160 14 C 3.955352 4.144293 6.365628 2.812805 5.007542 15 C 1.745167 4.161998 7.819612 2.981481 4.307642 16 C 5.222760 1.351858 3.585103 3.725753 3.281731 17 C 6.217742 3.612192 3.610664 2.754274 3.635016 18 C 2.535437 6.259516 9.941620 4.323724 5.693561 19 C 6.533951 2.337252 2.342458 4.862439 4.317470 20 C 7.371491 4.107576 2.352034 4.143892 4.594580 21 C 5.815891 3.385460 5.776255 4.225226 1.341758 22 C 1.715650 6.009521 10.127611 5.046474 5.828185 23 C 7.478309 3.588645 1.339948 4.991944 4.853597 24 C 3.981704 7.640707 11.095588 5.128142 6.698115 25 C 7.004935 4.997710 6.176886 4.080561 2.086458 26 C 4.699985 8.730462 12.400451 6.496299 7.836158 27 C 4.972639 8.056844 11.022940 4.852090 6.794538 28 C 6.075163 10.005366 13.501607 7.425903 8.881329 29 C 6.290264 9.421478 12.243036 6.033689 7.974219 30 C 6.757050 10.314641 13.429366 7.226273 8.941838 31 C 8.190710 11.713388 14.694140 8.465025 10.203667 32 H 2.790798 2.390803 6.066587 3.303870 4.042940 33 H 3.263546 3.868407 7.410857 2.535678 2.078879 34 H 3.212305 2.281912 6.429552 3.349679 2.061068 35 H 4.399601 4.973404 6.906981 2.505552 5.189851 36 H 4.821427 3.960852 5.431539 3.115569 5.133659 37 H 3.896305 4.681466 7.063724 3.834595 5.915783 38 H 5.155559 4.538246 6.324842 0.973336 2.546693 39 H 6.416578 4.489229 4.495007 2.347159 3.910768 40 H 6.951449 2.580435 2.607899 5.832211 4.986277 41 H 8.324095 5.190475 2.589806 4.773579 5.425623 42 H 5.673193 2.965684 5.832330 4.872102 2.128780 43 H 2.451879 6.816078 11.087579 6.078331 6.625306 44 H 7.961048 5.997189 6.596135 4.684123 3.127175 45 H 4.426025 8.703466 12.638517 6.985923 8.062626 46 H 4.902961 7.432761 10.095928 3.925067 6.126917 47 H 6.776841 10.867269 14.498416 8.465542 9.792286 48 H 7.116295 9.899655 12.361947 6.202257 8.292991 6 7 8 9 10 6 N 0.000000 7 N 5.224774 0.000000 8 N 7.049236 2.254053 0.000000 9 N 7.604702 10.948911 13.040957 0.000000 10 C 3.212652 2.970423 4.412203 10.363658 0.000000 11 C 2.487609 4.469519 5.834813 10.035460 1.555695 12 C 3.589820 2.427256 3.601528 10.448550 1.547694 13 C 4.647561 3.295692 4.151809 11.786983 1.531805 14 C 2.990048 5.402479 6.896421 10.047728 2.546314 15 C 1.295843 4.945161 6.475379 8.859195 2.534062 16 C 5.514413 4.083238 4.242958 12.900637 2.561820 17 C 5.450121 3.622377 4.527961 12.149487 2.550990 18 C 1.380519 6.095981 7.850271 6.853540 4.404089 19 C 6.839760 4.974039 4.703058 14.190491 3.854752 20 C 6.787208 4.591372 4.962897 13.499796 3.842113 21 C 6.100775 2.198840 1.322342 12.507641 3.526247 22 C 2.315469 6.488922 7.943492 7.753969 4.758634 23 C 7.361008 5.160748 5.024280 14.435464 4.321015 24 C 2.460009 6.872343 8.789050 5.378649 5.525544 25 C 6.532061 1.322064 1.355388 12.101750 4.073072 26 C 3.740022 8.065214 9.894387 4.822454 6.813070 27 C 2.839609 6.701900 8.799874 4.823950 5.587974 28 C 4.877669 8.957883 10.875930 3.500222 7.918568 29 C 4.224092 7.748352 9.887236 3.500732 6.888475 30 C 5.070011 8.815418 10.871974 2.586725 7.950318 31 C 6.473842 9.974856 12.057267 1.148864 9.280232 32 H 3.328269 4.934933 5.914665 10.930633 2.141137 33 H 3.033053 2.720082 4.205030 9.477353 2.159152 34 H 3.994492 3.302243 3.914637 11.055546 2.200456 35 H 2.746791 5.335252 7.093044 9.254062 2.808912 36 H 4.029847 5.490573 6.787613 11.008445 2.767784 37 H 3.213759 6.408949 7.849402 10.071132 3.494162 38 H 3.795758 2.055489 4.153786 9.727339 1.936715 39 H 5.211873 3.579658 4.910073 11.434959 2.723654 40 H 7.582851 5.777289 5.184302 15.041218 4.715455 41 H 7.523560 5.206530 5.608146 13.899205 4.717704 42 H 6.400085 3.226225 2.154568 13.063977 3.916029 43 H 3.358243 7.318621 8.670050 7.718086 5.768962 44 H 7.265591 2.101874 2.150596 12.351069 4.911454 45 H 4.093471 8.452849 10.123403 5.627288 7.097712 46 H 2.465313 5.942443 8.101863 5.644243 4.805325 47 H 5.843051 9.912281 11.767796 3.480506 8.899506 48 H 4.859115 7.900882 10.102921 3.480852 7.223592 11 12 13 14 15 11 C 0.000000 12 C 2.543512 0.000000 13 C 2.521021 2.530129 0.000000 14 C 1.530743 3.901747 3.061116 0.000000 15 C 1.507397 2.888082 3.860953 2.489326 0.000000 16 C 3.167967 3.064796 1.393498 3.844621 4.493421 17 C 3.547370 3.661199 1.395460 3.582438 4.887879 18 C 3.670654 4.421980 5.879497 4.268524 2.216304 19 C 4.441604 4.372736 2.449505 4.857966 5.828582 20 C 4.721868 4.816658 2.436655 4.642940 6.143857 21 C 4.798275 2.528267 3.431088 6.003414 5.392733 22 C 3.914216 4.502049 6.160379 4.777518 2.434867 23 C 5.056671 5.074800 2.789210 5.164320 6.512065 24 C 4.938931 5.569480 7.018430 5.309058 3.584809 25 C 5.598640 3.473304 4.011902 6.515802 6.179125 26 C 6.159519 6.711900 8.315226 6.569508 4.720820 27 C 5.221362 5.824527 7.023334 5.354995 4.125269 28 C 7.353727 7.851681 9.420107 7.641839 5.971398 29 C 6.584618 7.105575 8.297114 6.621792 5.510999 30 C 7.535343 8.022542 9.411539 7.663647 6.300483 31 C 8.918932 9.360420 10.719841 8.974973 7.720449 32 H 1.095120 2.808305 2.642234 2.159864 2.117413 33 H 2.858997 1.092783 3.454917 4.187441 2.640785 34 H 2.721661 1.089931 2.897424 4.203995 3.030984 35 H 2.159675 4.169542 3.512653 1.090449 2.734968 36 H 2.170110 4.239541 2.691993 1.092361 3.443184 37 H 2.162454 4.697573 4.010606 1.092029 2.723113 38 H 3.226715 2.447728 2.689231 3.764249 3.747710 39 H 3.732448 3.916840 2.133010 3.573438 4.906639 40 H 5.160265 5.044477 3.426019 5.650738 6.479276 41 H 5.602694 5.736259 3.423530 5.338543 6.998193 42 H 4.941837 2.861251 3.750509 6.230227 5.527189 43 H 4.949121 5.359492 7.156840 5.826549 3.494473 44 H 6.458349 4.456367 4.799654 7.243102 7.037032 45 H 6.335963 6.879940 8.581725 6.867342 4.840762 46 H 4.574459 5.218289 6.172179 4.607956 3.723414 47 H 8.291958 8.758539 10.407927 8.612768 6.867228 48 H 7.055416 7.544915 8.548769 6.959429 6.148372 16 17 18 19 20 16 C 0.000000 17 C 2.373095 0.000000 18 C 6.633122 6.766949 0.000000 19 C 1.383834 2.789406 7.990467 0.000000 20 C 2.755850 1.392026 8.106208 2.427810 0.000000 21 C 3.400971 4.186391 6.866881 4.128564 4.806259 22 C 6.649969 7.245607 1.368316 8.005517 8.519712 23 C 2.362506 2.386246 8.616503 1.386724 1.385422 24 C 7.909446 7.744884 1.475061 9.256734 9.115970 25 C 4.534534 4.157236 7.381382 5.131988 4.790150 26 C 9.123863 9.105196 2.508337 10.485577 10.472406 27 C 8.097610 7.514768 2.483843 9.393529 8.886805 28 C 10.319458 10.098978 3.779046 11.672533 11.477541 29 C 9.420753 8.685771 3.763271 10.698334 10.045159 30 C 10.452075 9.911427 4.266838 11.768830 11.284080 31 C 11.805824 11.136783 5.704683 13.107110 12.498057 32 H 2.765923 3.844118 4.315287 3.985045 4.808703 33 H 4.122922 4.470910 3.655900 5.449146 5.722596 34 H 2.941894 4.210302 4.676676 4.230041 5.210211 35 H 4.555743 3.776704 4.066878 5.572779 4.937003 36 H 3.386777 2.955584 5.333860 4.161935 3.801748 37 H 4.577392 4.587681 4.290499 5.534752 5.538955 38 H 3.965086 2.857027 4.913268 5.015977 4.171087 39 H 3.354539 1.083655 6.545984 3.873019 2.148840 40 H 2.153662 3.872016 8.655254 1.082655 3.413031 41 H 3.838872 2.167469 8.869355 3.400130 1.083191 42 H 3.332564 4.692932 7.092066 3.994736 5.203953 43 H 7.565252 8.280474 2.213375 8.912263 9.542983 44 H 5.409271 4.677450 8.122232 5.879282 5.193939 45 H 9.247242 9.497060 2.735794 10.612487 10.839288 46 H 7.328717 6.549618 2.671906 8.579507 7.910413 47 H 11.255574 11.132416 4.655716 12.617694 12.509779 48 H 9.760304 8.769793 4.633410 10.982037 10.094108 21 22 23 24 25 21 C 0.000000 22 C 6.832937 0.000000 23 C 4.757226 8.824436 0.000000 24 C 7.931494 2.537230 9.767519 0.000000 25 C 2.090774 7.697196 5.220993 8.159541 0.000000 26 C 9.010690 3.023523 11.071118 1.401224 9.319313 27 C 8.102050 3.767151 9.712560 1.400754 7.983116 28 C 10.087395 4.405485 12.173340 2.421828 10.193597 29 C 9.282226 4.948640 10.946993 2.421694 8.983654 30 C 10.209447 5.204320 12.116772 2.791924 10.040419 31 C 11.471738 6.618043 13.393473 4.229785 11.159203 32 H 4.771072 4.231459 4.836881 5.696845 5.925886 33 H 3.246642 3.812813 6.102436 4.688451 3.887895 34 H 2.643423 4.439417 5.188739 5.968030 4.134340 35 H 6.320361 4.867045 5.699279 4.856729 6.509779 36 H 5.985326 5.799254 4.305391 6.371514 6.460952 37 H 6.875966 4.680794 5.931546 5.329134 7.535908 38 H 3.771077 5.616791 5.062006 5.617582 3.252423 39 H 4.681759 7.215129 3.372758 7.352652 4.242428 40 H 4.580138 8.522202 2.162814 9.985446 5.829795 41 H 5.643512 9.387506 2.141176 9.780665 5.305402 42 H 1.081180 6.857276 4.880670 8.270969 3.151689 43 H 7.551890 1.079867 9.794776 2.942235 8.482122 44 H 3.134987 8.546685 5.755381 8.771721 1.080450 45 H 9.151780 2.727530 11.316504 2.161800 9.682033 46 H 7.460974 4.030410 8.801295 2.146218 7.227371 47 H 10.959539 5.069754 13.168204 3.406367 11.127389 48 H 9.614926 5.891012 11.098779 3.406495 9.092344 26 27 28 29 30 26 C 0.000000 27 C 2.416406 0.000000 28 C 1.385709 2.791314 0.000000 29 C 2.790471 1.386779 2.428155 0.000000 30 C 2.407529 2.408028 1.400186 1.399139 0.000000 31 C 3.721544 3.722676 2.455471 2.455474 1.437861 32 H 6.806860 6.149276 8.076182 7.528227 8.390534 33 H 5.784898 4.971662 6.884796 6.215124 7.068992 34 H 6.996270 6.438364 8.229024 7.759216 8.564426 35 H 6.180293 4.649240 7.118844 5.832514 6.969038 36 H 7.650772 6.338736 8.706207 7.573530 8.671715 37 H 6.464950 5.524660 7.556295 6.765289 7.686317 38 H 6.953519 5.264365 7.815888 6.353290 7.554011 39 H 8.742869 6.943453 9.628668 8.022470 9.308084 40 H 11.156140 10.228963 12.391514 11.560651 12.576093 41 H 11.161717 9.420955 12.093101 10.500237 11.791927 42 H 9.280966 8.602340 10.437418 9.837432 10.689430 43 H 2.916732 4.305347 4.248082 5.303800 5.278827 44 H 9.937739 8.451746 10.711047 9.343262 10.438293 45 H 1.084562 3.403864 2.134032 3.874911 3.386265 46 H 3.394083 1.083581 3.874808 2.149069 3.394969 47 H 2.149449 3.875388 1.084110 3.408711 2.156475 48 H 3.874648 2.150666 3.408604 1.084207 2.155027 31 32 33 34 35 31 C 0.000000 32 H 9.799441 0.000000 33 H 8.394593 3.330894 0.000000 34 H 9.943102 2.564025 1.782807 0.000000 35 H 8.217084 3.061720 4.264014 4.697587 0.000000 36 H 9.955308 2.504274 4.745700 4.523455 1.777707 37 H 8.998142 2.488893 4.908054 4.832401 1.774788 38 H 8.734252 4.038601 2.563223 3.505259 3.447588 39 H 10.464720 4.297443 4.512818 4.670164 3.443957 40 H 13.940884 4.520681 6.127624 4.696522 6.459543 41 H 12.941756 5.782630 6.577426 6.217822 5.488029 42 H 11.998503 4.679185 3.638083 2.535563 6.706026 43 H 6.620958 5.167906 4.627611 5.201039 5.929692 44 H 11.468882 6.866143 4.777245 5.186091 7.124121 45 H 4.587335 6.828927 5.986799 6.998169 6.639250 46 H 4.601621 5.586602 4.471951 5.940574 3.803087 47 H 2.673529 8.952836 7.778033 9.068101 8.135498 48 H 2.673041 8.063549 6.703471 8.301098 6.058082 36 37 38 39 40 36 H 0.000000 37 H 1.774221 0.000000 38 H 3.960718 4.799401 0.000000 39 H 3.087700 4.627960 2.395523 0.000000 40 H 4.982945 6.204994 5.991290 4.955609 0.000000 41 H 4.457322 6.227589 4.731062 2.502838 4.297047 42 H 6.206345 6.992207 4.581859 5.345769 4.209093 43 H 6.844007 5.658489 6.594501 8.269904 9.362775 44 H 7.147532 8.297085 3.770063 4.604581 6.605636 45 H 7.954631 6.669835 7.472334 9.246914 11.195210 46 H 5.517299 4.928433 4.347039 5.921731 9.466474 47 H 9.688782 8.464868 8.848934 10.688226 13.299611 48 H 7.825496 7.184969 6.448200 8.001253 11.900906 41 42 43 44 45 41 H 0.000000 42 H 6.127304 0.000000 43 H 10.429658 7.507904 0.000000 44 H 5.509883 4.167956 9.334761 0.000000 45 H 11.600316 9.300441 2.266218 10.379594 0.000000 46 H 8.398756 8.027727 4.774353 7.665010 4.294823 47 H 13.146394 11.263086 4.704382 11.654960 2.461854 48 H 10.444464 10.260228 6.323979 9.337935 4.959054 46 47 48 46 H 0.000000 47 H 4.958900 0.000000 48 H 2.485692 4.301024 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2893990 0.0617716 0.0598753 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3108.2320328320 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : TetraHydroFuran, Eps= 7.425700 Eps(inf)= 1.974025 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-44069.chk" B after Tr= -0.000429 -0.000142 0.000225 Rot= 1.000000 0.000005 0.000012 0.000010 Ang= 0.00 deg. ExpMin= 1.17D-01 ExpMax= 2.19D+04 ExpMxC= 3.30D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 1009 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 1009 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= 41381388. Iteration 1 A*A^-1 deviation from unit magnitude is 3.11D-15 for 48. Iteration 1 A*A^-1 deviation from orthogonality is 3.77D-15 for 3683 241. Iteration 1 A^-1*A deviation from unit magnitude is 3.11D-15 for 48. Iteration 1 A^-1*A deviation from orthogonality is 5.55D-15 for 3683 241. Error on total polarization charges = 0.00945 SCF Done: E(RM062X) = -1794.87981424 A.U. after 10 cycles NFock= 10 Conv=0.79D-08 -V/T= 2.0070 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000019804 -0.000012042 -0.000005870 2 9 0.000000010 -0.000003847 -0.000000787 3 9 -0.000001964 0.000001235 -0.000000107 4 8 0.000001984 0.000003830 0.000000764 5 7 0.000017295 0.000017685 0.000023650 6 7 -0.000001786 -0.000002958 0.000004313 7 7 -0.000005084 -0.000002869 0.000001641 8 7 -0.000002134 -0.000001078 0.000002988 9 7 0.020417653 0.005855681 -0.009560508 10 6 0.000004359 -0.000003793 -0.000004035 11 6 0.000003534 -0.000000209 -0.000001630 12 6 -0.000000282 -0.000011782 -0.000006498 13 6 -0.000003803 0.000015631 0.000007909 14 6 0.000005725 0.000001950 -0.000001811 15 6 -0.000014088 -0.000014273 0.000020275 16 6 -0.000000410 0.000004828 0.000001195 17 6 0.000001636 -0.000009485 -0.000001195 18 6 -0.000004911 -0.000013028 0.000021653 19 6 -0.000000265 -0.000001156 -0.000000259 20 6 -0.000001072 0.000002423 0.000000761 21 6 -0.000007757 -0.000012136 -0.000006700 22 6 0.000003486 0.000016907 -0.000015144 23 6 0.000001470 0.000000367 0.000000347 24 6 0.000056233 0.000016568 -0.000028714 25 6 -0.000001657 -0.000000734 0.000004199 26 6 -0.000093508 -0.000023449 -0.000001681 27 6 -0.000059817 -0.000017523 0.000067992 28 6 0.000006975 0.000079491 -0.000239068 29 6 0.000211531 -0.000012854 0.000138683 30 6 -0.000510726 -0.000144732 0.000234044 31 6 -0.019979945 -0.005724962 0.009353992 32 1 -0.000012016 0.000000316 -0.000011121 33 1 -0.000000760 0.000000595 -0.000000608 34 1 0.000005359 -0.000004265 0.000001339 35 1 -0.000003200 0.000003663 -0.000003667 36 1 -0.000001234 -0.000002326 -0.000001170 37 1 0.000003691 0.000001859 -0.000004131 38 1 -0.000006284 -0.000001755 -0.000002717 39 1 -0.000000308 0.000003528 0.000001071 40 1 0.000000056 -0.000000780 -0.000000075 41 1 -0.000000568 0.000002486 0.000000521 42 1 0.000003808 0.000000831 0.000006291 43 1 0.000000485 -0.000003782 -0.000004958 44 1 -0.000000441 0.000001157 0.000005859 45 1 -0.000010255 -0.000007508 0.000003397 46 1 -0.000007785 -0.000001339 0.000004935 47 1 0.000006000 -0.000001946 0.000000802 48 1 0.000000574 0.000005577 -0.000006164 ------------------------------------------------------------------- Cartesian Forces: Max 0.020417653 RMS 0.002716380 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.023292604 RMS 0.001445022 Search for a local minimum. Step number 166 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 63 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 -1 0 Use linear search instead of GDIIS. Skip linear search -- no minimum in search direction. Steepest descent instead of Quadratic search. Steepest descent step scaled to max of 0.05000. Iteration 1 RMS(Cart)= 0.00313701 RMS(Int)= 0.00000013 Iteration 2 RMS(Cart)= 0.00000036 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29789 -0.00001 0.00000 -0.00003 -0.00003 3.29786 R2 3.24211 0.00002 0.00000 0.00005 0.00005 3.24216 R3 2.55464 -0.00000 0.00000 -0.00000 -0.00000 2.55464 R4 2.53213 0.00000 0.00000 0.00000 0.00000 2.53214 R5 2.65868 0.00000 0.00000 0.00000 0.00000 2.65868 R6 1.83934 -0.00000 0.00000 -0.00000 -0.00000 1.83934 R7 2.54913 -0.00000 0.00000 -0.00000 -0.00000 2.54913 R8 2.74124 0.00000 0.00000 0.00001 0.00001 2.74125 R9 2.53556 -0.00000 0.00000 -0.00000 -0.00000 2.53555 R10 2.44879 0.00001 0.00000 0.00003 0.00003 2.44882 R11 2.60880 0.00001 0.00000 0.00002 0.00002 2.60882 R12 2.49834 0.00000 0.00000 0.00000 0.00000 2.49834 R13 2.49886 0.00000 0.00000 0.00000 0.00000 2.49887 R14 2.56131 -0.00000 0.00000 -0.00000 -0.00000 2.56131 R15 2.17104 0.02329 0.00000 0.05000 0.05000 2.22104 R16 2.93984 0.00000 0.00000 0.00000 0.00000 2.93984 R17 2.92472 -0.00000 0.00000 -0.00000 -0.00000 2.92472 R18 2.89469 0.00000 0.00000 0.00000 0.00000 2.89469 R19 2.89269 -0.00000 0.00000 -0.00000 -0.00000 2.89268 R20 2.84857 0.00000 0.00000 0.00001 0.00001 2.84857 R21 2.06948 0.00000 0.00000 0.00000 0.00000 2.06948 R22 2.06506 -0.00000 0.00000 -0.00000 -0.00000 2.06506 R23 2.05967 -0.00000 0.00000 -0.00000 -0.00000 2.05967 R24 2.63333 0.00000 0.00000 0.00000 0.00000 2.63333 R25 2.63704 -0.00000 0.00000 -0.00000 -0.00000 2.63704 R26 2.06065 -0.00000 0.00000 -0.00000 -0.00000 2.06065 R27 2.06426 0.00000 0.00000 0.00000 0.00000 2.06427 R28 2.06364 0.00000 0.00000 0.00000 0.00000 2.06364 R29 2.61507 0.00000 0.00000 0.00000 0.00000 2.61507 R30 2.63055 0.00000 0.00000 0.00000 0.00000 2.63055 R31 2.04781 0.00000 0.00000 0.00000 0.00000 2.04781 R32 2.58574 -0.00001 0.00000 -0.00002 -0.00002 2.58573 R33 2.78746 0.00004 0.00000 0.00010 0.00010 2.78756 R34 2.62053 -0.00000 0.00000 -0.00000 -0.00000 2.62053 R35 2.04592 0.00000 0.00000 0.00000 0.00000 2.04592 R36 2.61807 -0.00000 0.00000 -0.00000 -0.00000 2.61807 R37 2.04693 0.00000 0.00000 0.00000 0.00000 2.04693 R38 2.04313 -0.00000 0.00000 -0.00000 -0.00000 2.04313 R39 2.04065 -0.00000 0.00000 -0.00001 -0.00001 2.04065 R40 2.64793 -0.00007 0.00000 -0.00015 -0.00015 2.64778 R41 2.64704 -0.00007 0.00000 -0.00015 -0.00015 2.64689 R42 2.04175 0.00000 0.00000 0.00000 0.00000 2.04175 R43 2.61861 0.00009 0.00000 0.00019 0.00019 2.61880 R44 2.04953 0.00001 0.00000 0.00002 0.00002 2.04954 R45 2.62063 0.00009 0.00000 0.00019 0.00019 2.62082 R46 2.04767 0.00000 0.00000 0.00001 0.00001 2.04768 R47 2.64597 -0.00017 0.00000 -0.00037 -0.00037 2.64560 R48 2.04867 0.00001 0.00000 0.00001 0.00001 2.04868 R49 2.64399 -0.00018 0.00000 -0.00038 -0.00038 2.64361 R50 2.04885 0.00001 0.00000 0.00001 0.00001 2.04887 R51 2.71716 0.00050 0.00000 0.00107 0.00107 2.71824 A1 1.56070 -0.00000 0.00000 -0.00001 -0.00001 1.56069 A2 1.87642 -0.00000 0.00000 -0.00000 -0.00000 1.87642 A3 2.09761 0.00000 0.00000 0.00000 0.00000 2.09762 A4 1.91306 -0.00000 0.00000 -0.00000 -0.00000 1.91306 A5 2.26404 -0.00000 0.00000 -0.00000 -0.00000 2.26403 A6 1.95075 0.00001 0.00000 0.00003 0.00003 1.95078 A7 1.79293 0.00000 0.00000 0.00000 0.00000 1.79293 A8 1.79177 -0.00000 0.00000 -0.00000 -0.00000 1.79177 A9 1.87139 0.00000 0.00000 0.00000 0.00000 1.87139 A10 1.90145 0.00000 0.00000 0.00000 0.00000 1.90145 A11 1.92968 -0.00000 0.00000 -0.00000 -0.00000 1.92968 A12 1.92139 -0.00000 0.00000 -0.00000 -0.00000 1.92139 A13 1.91069 0.00000 0.00000 0.00000 0.00000 1.91069 A14 1.92842 0.00000 0.00000 0.00000 0.00000 1.92842 A15 1.94036 -0.00000 0.00000 -0.00000 -0.00000 1.94036 A16 1.94836 0.00000 0.00000 0.00000 0.00000 1.94836 A17 1.85794 -0.00000 0.00000 -0.00000 -0.00000 1.85793 A18 1.92054 0.00000 0.00000 0.00000 0.00000 1.92054 A19 1.91221 -0.00000 0.00000 -0.00000 -0.00000 1.91221 A20 1.88230 -0.00000 0.00000 -0.00000 -0.00000 1.88230 A21 1.92776 0.00000 0.00000 0.00000 0.00000 1.92777 A22 1.89946 0.00000 0.00000 0.00000 0.00000 1.89946 A23 1.87787 -0.00000 0.00000 -0.00000 -0.00000 1.87787 A24 1.89340 -0.00000 0.00000 -0.00000 -0.00000 1.89340 A25 1.95313 -0.00000 0.00000 -0.00000 -0.00000 1.95313 A26 1.91163 -0.00000 0.00000 -0.00000 -0.00000 1.91163 A27 2.13272 0.00000 0.00000 0.00000 0.00000 2.13272 A28 2.11511 -0.00000 0.00000 -0.00000 -0.00000 2.11511 A29 2.03535 -0.00000 0.00000 -0.00000 -0.00000 2.03535 A30 1.91672 -0.00000 0.00000 -0.00000 -0.00000 1.91672 A31 1.92915 0.00000 0.00000 0.00000 0.00000 1.92916 A32 1.91892 -0.00000 0.00000 -0.00000 -0.00000 1.91892 A33 1.90343 -0.00000 0.00000 -0.00000 -0.00000 1.90343 A34 1.89925 0.00000 0.00000 0.00000 0.00000 1.89925 A35 1.89592 -0.00000 0.00000 -0.00000 -0.00000 1.89592 A36 1.98865 -0.00000 0.00000 -0.00001 -0.00001 1.98864 A37 2.11414 0.00000 0.00000 0.00000 0.00000 2.11414 A38 2.18040 0.00000 0.00000 0.00001 0.00001 2.18040 A39 2.07460 0.00000 0.00000 0.00000 0.00000 2.07461 A40 2.04853 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2.10987 A59 2.25185 -0.00001 0.00000 -0.00002 -0.00002 2.25183 A60 2.06681 0.00000 0.00000 0.00000 0.00000 2.06681 A61 2.08225 0.00000 0.00000 0.00000 0.00000 2.08225 A62 2.13413 -0.00000 0.00000 -0.00000 -0.00000 2.13413 A63 2.11848 0.00002 0.00000 0.00004 0.00004 2.11853 A64 2.08474 0.00003 0.00000 0.00007 0.00007 2.08481 A65 2.07996 -0.00005 0.00000 -0.00011 -0.00011 2.07985 A66 2.00136 -0.00000 0.00000 -0.00000 -0.00000 2.00136 A67 2.12467 0.00000 0.00000 0.00000 0.00000 2.12467 A68 2.15715 -0.00000 0.00000 -0.00000 -0.00000 2.15715 A69 2.10631 -0.00001 0.00000 -0.00001 -0.00001 2.10630 A70 2.09971 -0.00001 0.00000 -0.00002 -0.00002 2.09969 A71 2.07709 0.00001 0.00000 0.00003 0.00003 2.07712 A72 2.10537 -0.00001 0.00000 -0.00001 -0.00001 2.10535 A73 2.07629 -0.00001 0.00000 -0.00001 -0.00001 2.07628 A74 2.10152 0.00001 0.00000 0.00003 0.00003 2.10155 A75 2.08704 0.00005 0.00000 0.00011 0.00011 2.08715 A76 2.10302 -0.00003 0.00000 -0.00005 -0.00005 2.10297 A77 2.09311 -0.00003 0.00000 -0.00006 -0.00006 2.09305 A78 2.08773 0.00005 0.00000 0.00011 0.00011 2.08784 A79 2.10331 -0.00003 0.00000 -0.00005 -0.00005 2.10325 A80 2.09215 -0.00003 0.00000 -0.00006 -0.00006 2.09209 A81 2.09994 -0.00004 0.00000 -0.00009 -0.00009 2.09985 A82 2.09099 0.00002 0.00000 0.00005 0.00005 2.09103 A83 2.09226 0.00002 0.00000 0.00004 0.00004 2.09230 A84 3.14138 0.00000 0.00000 0.00000 0.00000 3.14138 A85 3.14155 0.00000 0.00000 0.00000 0.00000 3.14155 D1 0.00635 0.00000 0.00000 0.00000 0.00000 0.00635 D2 -3.13708 0.00000 0.00000 0.00000 0.00000 -3.13708 D3 -0.00627 -0.00000 0.00000 -0.00000 -0.00000 -0.00627 D4 3.12704 -0.00000 0.00000 -0.00000 -0.00000 3.12704 D5 -2.89439 -0.00000 0.00000 -0.00001 -0.00001 -2.89440 D6 -0.81543 -0.00001 0.00000 -0.00001 -0.00001 -0.81544 D7 1.30697 -0.00000 0.00000 -0.00001 -0.00001 1.30696 D8 3.02947 -0.00001 0.00000 -0.00001 -0.00001 3.02946 D9 0.01424 0.00000 0.00000 0.00000 0.00000 0.01424 D10 -1.02132 0.00000 0.00000 0.00001 0.00001 -1.02131 D11 1.05549 0.00000 0.00000 0.00001 0.00001 1.05549 D12 3.12539 0.00000 0.00000 0.00001 0.00001 3.12540 D13 1.96532 -0.00000 0.00000 -0.00001 -0.00001 1.96531 D14 -2.24107 -0.00000 0.00000 -0.00001 -0.00001 -2.24107 D15 -0.17116 -0.00000 0.00000 -0.00001 -0.00001 -0.17116 D16 -0.02009 -0.00000 0.00000 -0.00000 -0.00000 -0.02009 D17 3.12801 0.00000 0.00000 0.00000 0.00000 3.12801 D18 -3.01957 0.00001 0.00000 0.00001 0.00001 -3.01956 D19 0.12852 0.00001 0.00000 0.00002 0.00002 0.12854 D20 -0.00448 -0.00000 0.00000 -0.00000 -0.00000 -0.00448 D21 3.13904 -0.00000 0.00000 -0.00000 -0.00000 3.13903 D22 -0.00057 -0.00000 0.00000 -0.00000 -0.00000 -0.00057 D23 -3.13524 0.00000 0.00000 0.00000 0.00000 -3.13524 D24 -0.00420 -0.00000 0.00000 -0.00000 -0.00000 -0.00421 D25 3.13208 -0.00000 0.00000 -0.00000 -0.00000 3.13208 D26 0.01616 0.00000 0.00000 0.00000 0.00000 0.01616 D27 -3.13230 -0.00000 0.00000 -0.00000 -0.00000 -3.13230 D28 -0.00732 -0.00000 0.00000 -0.00000 -0.00000 -0.00732 D29 3.13968 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1.25938 D48 -3.04169 0.00000 0.00000 0.00001 0.00001 -3.04168 D49 0.10136 0.00001 0.00000 0.00001 0.00001 0.10137 D50 1.18358 0.00000 0.00000 0.00001 0.00001 1.18359 D51 -1.95655 0.00001 0.00000 0.00001 0.00001 -1.95654 D52 -0.93529 0.00000 0.00000 0.00001 0.00001 -0.93528 D53 2.20776 0.00001 0.00000 0.00002 0.00002 2.20778 D54 1.10744 -0.00000 0.00000 -0.00000 -0.00000 1.10744 D55 -0.99347 -0.00000 0.00000 -0.00000 -0.00000 -0.99347 D56 -3.08645 -0.00000 0.00000 -0.00000 -0.00000 -3.08646 D57 -1.06030 -0.00000 0.00000 -0.00001 -0.00001 -1.06030 D58 3.12199 -0.00000 0.00000 -0.00001 -0.00001 3.12198 D59 1.02900 -0.00000 0.00000 -0.00001 -0.00001 1.02899 D60 -3.12700 -0.00000 0.00000 -0.00001 -0.00001 -3.12700 D61 1.05528 -0.00000 0.00000 -0.00001 -0.00001 1.05528 D62 -1.03770 -0.00000 0.00000 -0.00001 -0.00001 -1.03771 D63 1.85899 0.00000 0.00000 0.00001 0.00001 1.85900 D64 -1.28466 0.00001 0.00000 0.00001 0.00001 -1.28464 D65 -2.26110 0.00000 0.00000 0.00001 0.00001 -2.26109 D66 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0.00000 -0.00740 D85 0.00530 0.00000 0.00000 0.00000 0.00000 0.00530 D86 -3.12715 0.00000 0.00000 0.00000 0.00000 -3.12715 D87 3.13938 -0.00000 0.00000 -0.00000 -0.00000 3.13937 D88 0.00693 -0.00000 0.00000 -0.00000 -0.00000 0.00693 D89 -2.96469 0.00001 0.00000 0.00002 0.00002 -2.96466 D90 0.17696 0.00001 0.00000 0.00003 0.00003 0.17699 D91 0.18470 0.00001 0.00000 0.00003 0.00003 0.18473 D92 -2.95684 0.00002 0.00000 0.00003 0.00003 -2.95681 D93 3.14090 -0.00000 0.00000 -0.00000 -0.00000 3.14090 D94 -0.00130 0.00000 0.00000 0.00000 0.00000 -0.00130 D95 -0.00253 0.00000 0.00000 0.00000 0.00000 -0.00253 D96 3.13845 0.00000 0.00000 0.00000 0.00000 3.13845 D97 3.14017 -0.00000 0.00000 -0.00000 -0.00000 3.14017 D98 -0.00080 -0.00000 0.00000 -0.00000 -0.00000 -0.00080 D99 -0.00171 -0.00000 0.00000 -0.00000 -0.00000 -0.00171 D100 3.14050 -0.00000 0.00000 -0.00000 -0.00000 3.14050 D101 -3.13364 0.00000 0.00000 0.00000 0.00000 -3.13363 D102 0.02082 0.00000 0.00000 0.00000 0.00000 0.02082 D103 0.00790 0.00000 0.00000 0.00000 0.00000 0.00790 D104 -3.12083 0.00000 0.00000 0.00000 0.00000 -3.12083 D105 3.13524 -0.00000 0.00000 -0.00000 -0.00000 3.13524 D106 -0.00368 -0.00000 0.00000 -0.00000 -0.00000 -0.00368 D107 -0.00630 -0.00000 0.00000 -0.00000 -0.00000 -0.00630 D108 3.13796 0.00000 0.00000 0.00000 0.00000 3.13797 D109 -0.00424 -0.00000 0.00000 -0.00000 -0.00000 -0.00424 D110 -3.13945 0.00000 0.00000 0.00000 0.00000 -3.13945 D111 3.12466 -0.00000 0.00000 -0.00000 -0.00000 3.12466 D112 -0.01056 -0.00000 0.00000 -0.00000 -0.00000 -0.01056 D113 0.00107 0.00000 0.00000 0.00000 0.00000 0.00107 D114 -3.13895 0.00000 0.00000 0.00000 0.00000 -3.13895 D115 3.13995 -0.00000 0.00000 -0.00000 -0.00000 3.13995 D116 -0.00007 -0.00000 0.00000 -0.00000 -0.00000 -0.00007 D117 -0.00110 -0.00000 0.00000 -0.00000 -0.00000 -0.00110 D118 -3.13964 0.00000 0.00000 0.00000 0.00000 -3.13964 D119 3.13415 -0.00000 0.00000 -0.00000 -0.00000 3.13415 D120 -0.00439 -0.00000 0.00000 -0.00000 -0.00000 -0.00439 D121 0.00268 0.00000 0.00000 0.00000 0.00000 0.00268 D122 3.14122 -0.00000 0.00000 -0.00000 -0.00000 3.14122 D123 -3.14047 -0.00000 0.00000 -0.00000 -0.00000 -3.14047 D124 -0.00193 -0.00000 0.00000 -0.00000 -0.00000 -0.00194 Item Value Threshold Converged? Maximum Force 0.023293 0.000002 NO RMS Force 0.001445 0.000001 NO Maximum Displacement 0.044394 0.000006 NO RMS Displacement 0.003137 0.000004 NO Predicted change in Energy=-7.325021D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.754317 -1.551106 2.613268 2 9 0 -3.556013 -0.923278 1.740920 3 9 0 -6.939264 -0.985903 -1.490722 4 8 0 -0.784112 0.306740 -1.222157 5 7 0 -2.202469 2.003448 0.786549 6 7 0 1.568286 -1.038740 0.239424 7 7 0 -1.992524 2.743350 -0.321654 8 7 0 -3.827684 3.466180 0.769426 9 7 0 8.709939 0.783648 -1.739500 10 6 0 -1.506829 -0.179981 -0.117534 11 6 0 -0.867996 -1.539187 0.288220 12 6 0 -1.386946 0.832399 1.046970 13 6 0 -2.976709 -0.397453 -0.489808 14 6 0 -0.780912 -2.488609 -0.909355 15 6 0 0.497361 -1.351259 0.898743 16 6 0 -3.935130 -0.763587 0.453175 17 6 0 -3.420786 -0.237788 -1.803053 18 6 0 2.667282 -0.933036 1.068219 19 6 0 -5.270581 -0.967416 0.153137 20 6 0 -4.752560 -0.433330 -2.157850 21 6 0 -3.305622 2.437135 1.415266 22 6 0 2.413016 -1.173091 2.391090 23 6 0 -5.652696 -0.794856 -1.168685 24 6 0 3.972100 -0.574654 0.480882 25 6 0 -2.990926 3.609295 -0.287185 26 6 0 5.155272 -0.656475 1.226946 27 6 0 4.032940 -0.143089 -0.850262 28 6 0 6.372190 -0.307188 0.663407 29 6 0 5.245679 0.207126 -1.424757 30 6 0 6.418732 0.126895 -0.666773 31 6 0 7.679595 0.488336 -1.257251 32 1 0 -1.520911 -1.972707 1.053107 33 1 0 -0.342222 1.141703 1.130973 34 1 0 -1.717475 0.404582 1.993370 35 1 0 -0.119802 -2.067719 -1.667554 36 1 0 -1.769713 -2.646217 -1.346032 37 1 0 -0.382221 -3.454149 -0.591067 38 1 0 -1.022265 1.243315 -1.338308 39 1 0 -2.694823 0.038439 -2.558689 40 1 0 -5.981047 -1.247287 0.920635 41 1 0 -5.094543 -0.310389 -3.178259 42 1 0 -3.674848 1.982090 2.323867 43 1 0 3.091726 -1.141941 3.230429 44 1 0 -3.111801 4.367814 -1.047060 45 1 0 5.132026 -1.006637 2.253172 46 1 0 3.116351 -0.084302 -1.425208 47 1 0 7.286025 -0.373566 1.242897 48 1 0 5.290196 0.543262 -2.454588 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.442309 0.000000 3 F 8.738042 4.679083 0.000000 4 O 4.530876 4.239835 6.295153 0.000000 5 N 4.971352 3.362830 6.046438 2.987550 0.000000 6 N 2.561288 5.340999 8.681855 3.079012 4.875741 7 N 5.882284 4.488081 6.304307 2.865001 1.348943 8 N 7.040429 4.503881 5.883132 4.817862 2.186596 9 N 9.364272 12.863923 15.750898 9.520089 11.267187 10 C 3.801322 2.864524 5.660963 1.406915 2.463462 11 C 2.835117 3.116908 6.350673 2.386571 3.818300 12 C 3.566426 2.875555 6.369799 2.405964 1.450605 13 C 4.988041 2.363945 4.129157 2.416548 2.827165 14 C 3.955340 4.144323 6.365643 2.812798 5.007544 15 C 1.745154 4.162003 7.819617 2.981501 4.307637 16 C 5.222748 1.351857 3.585106 3.725754 3.281727 17 C 6.217731 3.612192 3.610667 2.754270 3.635035 18 C 2.535472 6.259554 9.941665 4.323769 5.693571 19 C 6.533937 2.337252 2.342460 4.862439 4.317471 20 C 7.371478 4.107576 2.352035 4.143888 4.594599 21 C 5.815873 3.385428 5.776272 4.225233 1.341758 22 C 1.715675 6.009529 10.127618 5.046492 5.828178 23 C 7.478295 3.588644 1.339950 4.991942 4.853608 24 C 3.981790 7.640794 11.095685 5.128231 6.698160 25 C 7.004942 4.997674 6.176870 4.080572 2.086460 26 C 4.700070 8.730512 12.400486 6.496319 7.836166 27 C 4.972717 8.056993 11.023148 4.852283 6.794638 28 C 6.075342 10.005489 13.501694 7.425962 8.881384 29 C 6.290418 9.421736 12.243386 6.034016 7.974432 30 C 6.757215 10.314814 13.429567 7.226462 8.941964 31 C 8.191441 11.714118 14.694860 8.465727 10.204307 32 H 2.790791 2.390822 6.066580 3.303873 4.042942 33 H 3.263559 3.868415 7.410867 2.535675 2.078882 34 H 3.212280 2.281922 6.429575 3.349679 2.061070 35 H 4.399592 4.973428 6.907000 2.505543 5.189849 36 H 4.821416 3.960892 5.431559 3.115560 5.133670 37 H 3.896287 4.681499 7.063740 3.834590 5.915784 38 H 5.155578 4.538243 6.324833 0.973334 2.546705 39 H 6.416569 4.489229 4.495009 2.347152 3.910792 40 H 6.951435 2.580434 2.607900 5.832212 4.986272 41 H 8.324081 5.190475 2.589806 4.773573 5.425647 42 H 5.673158 2.965655 5.832365 4.872107 2.128779 43 H 2.451894 6.816076 11.087578 6.078348 6.625294 44 H 7.961060 5.997150 6.596105 4.684134 3.127177 45 H 4.426110 8.703527 12.638561 6.985954 8.062656 46 H 4.903061 7.432947 10.096167 3.925272 6.127024 47 H 6.777000 10.867383 14.498500 8.465602 9.792343 48 H 7.116441 9.899921 12.362325 6.202583 8.293199 6 7 8 9 10 6 N 0.000000 7 N 5.224786 0.000000 8 N 7.049234 2.254052 0.000000 9 N 7.631543 10.972395 13.064559 0.000000 10 C 3.212666 2.970426 4.412205 10.389501 0.000000 11 C 2.487629 4.469523 5.834810 10.062011 1.555695 12 C 3.589804 2.427260 3.601532 10.474440 1.547693 13 C 4.647582 3.295685 4.151805 11.812472 1.531806 14 C 2.990075 5.402481 6.896423 10.073384 2.546312 15 C 1.295859 4.945172 6.475373 8.886203 2.534066 16 C 5.514434 4.083220 4.242933 12.926698 2.561825 17 C 5.450145 3.622383 4.527979 12.173819 2.550989 18 C 1.380531 6.096011 7.850284 6.880698 4.404124 19 C 6.839784 4.974019 4.703034 14.216303 3.854756 20 C 6.787234 4.591374 4.962915 13.523866 3.842114 21 C 6.100761 2.198837 1.322343 12.532369 3.526248 22 C 2.315445 6.488935 7.943485 7.780865 4.758640 23 C 7.361035 5.160738 5.024278 14.460387 4.321018 24 C 2.460081 6.872406 8.789097 5.405757 5.525626 25 C 6.532072 1.322064 1.355387 12.124510 4.073074 26 C 3.740026 8.065232 9.894398 4.848652 6.813095 27 C 2.839741 6.702028 8.799979 4.850145 5.588139 28 C 4.877747 8.957933 10.875982 3.525473 7.918648 29 C 4.224323 7.748603 9.887456 3.525981 6.888763 30 C 5.070180 8.815565 10.872099 2.613752 7.950494 31 C 6.474573 9.975486 12.057879 1.175323 9.280948 32 H 3.328290 4.934935 5.914657 10.957484 2.141136 33 H 3.033024 2.720091 4.205039 9.503129 2.159149 34 H 3.994462 3.302246 3.914639 11.081921 2.200455 35 H 2.746817 5.335253 7.093046 9.278998 2.808908 36 H 4.029875 5.490577 6.787621 11.033672 2.767786 37 H 3.213782 6.408951 7.849402 10.096792 3.494160 38 H 3.795783 2.055504 4.153799 9.751310 1.936714 39 H 5.211895 3.579678 4.910105 11.458404 2.723650 40 H 7.582874 5.777265 5.184265 15.067386 4.715460 41 H 7.523586 5.206538 5.608175 13.922309 4.717704 42 H 6.400060 3.226222 2.154569 13.089315 3.916030 43 H 3.358218 7.318633 8.670037 7.744186 5.768963 44 H 7.265610 2.101874 2.150595 12.372520 4.911455 45 H 4.093464 8.452890 10.123438 5.652257 7.097747 46 H 2.465453 5.942563 8.101973 5.669246 4.805514 47 H 5.843112 9.912339 11.767853 3.501624 8.899581 48 H 4.859325 7.901127 10.103141 3.501968 7.223880 11 12 13 14 15 11 C 0.000000 12 C 2.543508 0.000000 13 C 2.521023 2.530133 0.000000 14 C 1.530743 3.901741 3.061124 0.000000 15 C 1.507400 2.888070 3.860956 2.489330 0.000000 16 C 3.167976 3.064800 1.393499 3.844643 4.493424 17 C 3.547365 3.661207 1.395460 3.582433 4.887882 18 C 3.670696 4.421987 5.879535 4.268565 2.216346 19 C 4.441613 4.372744 2.449507 4.857989 5.828586 20 C 4.721865 4.816669 2.436657 4.642941 6.143861 21 C 4.798269 2.528267 3.431090 6.003414 5.392718 22 C 3.914222 4.502039 6.160384 4.777521 2.434868 23 C 5.056674 5.074811 2.789212 5.164333 6.512069 24 C 4.939026 5.569527 7.018518 5.309153 3.584904 25 C 5.598642 3.473309 4.011893 6.515804 6.179132 26 C 6.159557 6.711911 8.315254 6.569534 4.720866 27 C 5.221533 5.824623 7.023519 5.355197 4.125411 28 C 7.353835 7.851749 9.420189 7.641927 5.971523 29 C 6.584901 7.105780 8.297428 6.622116 5.511238 30 C 7.535533 8.022672 9.411726 7.663849 6.300668 31 C 8.919677 9.361088 10.720560 8.975712 7.721198 32 H 1.095120 2.808309 2.642226 2.159864 2.117415 33 H 2.858993 1.092782 3.454917 4.187428 2.640775 34 H 2.721652 1.089931 2.897431 4.203989 3.030954 35 H 2.159674 4.169530 3.512662 1.090449 2.734974 36 H 2.170113 4.239545 2.692007 1.092362 3.443190 37 H 2.162453 4.697567 4.010613 1.092029 2.723113 38 H 3.226718 2.447733 2.689223 3.764241 3.747729 39 H 3.732437 3.916847 2.133009 3.573420 4.906641 40 H 5.160276 5.044484 3.426020 5.650766 6.479279 41 H 5.602689 5.736271 3.423531 5.338537 6.998196 42 H 4.941828 2.861249 3.750518 6.230228 5.527162 43 H 4.949121 5.359479 7.156838 5.826547 3.494468 44 H 6.458351 4.456372 4.799640 7.243104 7.037045 45 H 6.336001 6.879969 8.581762 6.867362 4.840802 46 H 4.574664 5.218399 6.172392 4.608195 3.723579 47 H 8.292053 8.758605 10.408005 8.612844 6.867335 48 H 7.055701 7.545113 8.549095 6.959765 6.148602 16 17 18 19 20 16 C 0.000000 17 C 2.373094 0.000000 18 C 6.633161 6.766989 0.000000 19 C 1.383835 2.789405 7.990508 0.000000 20 C 2.755850 1.392027 8.106249 2.427809 0.000000 21 C 3.400959 4.186413 6.866882 4.128559 4.806283 22 C 6.649974 7.245611 1.368308 8.005523 8.519717 23 C 2.362507 2.386246 8.616546 1.386723 1.385421 24 C 7.909535 7.744973 1.475111 9.256827 9.116062 25 C 4.534506 4.157245 7.381409 5.131958 4.790153 26 C 9.123902 9.105216 2.508341 10.485617 10.472429 27 C 8.097784 7.514973 2.483869 9.393713 8.887016 28 C 10.319560 10.099040 3.779140 11.672634 11.477607 29 C 9.421048 8.686120 3.763380 10.698646 10.045516 30 C 10.452258 9.911622 4.266970 11.769019 11.284278 31 C 11.806552 11.137486 5.705383 13.107840 12.498761 32 H 2.765925 3.844101 4.315333 3.985045 4.808688 33 H 4.122926 4.470912 3.655898 5.449153 5.722601 34 H 2.941906 4.210313 4.676667 4.230059 5.210227 35 H 4.555763 3.776705 4.066915 5.572801 4.937010 36 H 3.386808 2.955577 5.333903 4.161966 3.801748 37 H 4.577415 4.587675 4.290537 5.534776 5.538954 38 H 3.965078 2.857019 4.913311 5.015967 4.171078 39 H 3.354538 1.083655 6.546021 3.873018 2.148841 40 H 2.153663 3.872015 8.655295 1.082655 3.413030 41 H 3.838872 2.167470 8.869396 3.400129 1.083191 42 H 3.332563 4.692960 7.092053 3.994748 5.203989 43 H 7.565249 8.280474 2.213356 8.912259 9.542982 44 H 5.409237 4.677453 8.122266 5.879242 5.193932 45 H 9.247290 9.497088 2.735781 10.612536 10.839319 46 H 7.328924 6.549847 2.671926 8.579726 7.910648 47 H 11.255669 11.132478 4.655783 12.617789 12.509844 48 H 9.760613 8.770162 4.633498 10.982367 10.094490 21 22 23 24 25 21 C 0.000000 22 C 6.832919 0.000000 23 C 4.757239 8.824441 0.000000 24 C 7.931531 2.537275 9.767613 0.000000 25 C 2.090773 7.697204 5.220978 8.159601 0.000000 26 C 9.010694 3.023589 11.071150 1.401143 9.319330 27 C 8.102140 3.767150 9.712762 1.400676 7.983241 28 C 10.087449 4.405648 12.173424 2.421835 10.193645 29 C 9.282425 4.948704 10.947334 2.421703 8.983901 30 C 10.209562 5.204446 12.116968 2.792005 10.040561 31 C 11.472364 6.618730 13.394193 4.230434 11.159813 32 H 4.771064 4.231473 4.836872 5.696943 5.925881 33 H 3.246645 3.812808 6.102443 4.688483 3.887906 34 H 2.643423 4.439390 5.188758 5.968064 4.134343 35 H 6.320359 4.867044 5.699295 4.856819 6.509782 36 H 5.985336 5.799260 4.305409 6.371610 6.460956 37 H 6.875963 4.680795 5.931558 5.329229 7.535909 38 H 3.771087 5.616813 5.061996 5.617664 3.252437 39 H 4.681787 7.215132 3.372759 7.352737 4.242454 40 H 4.580124 8.522209 2.162814 9.985538 5.829756 41 H 5.643545 9.387510 2.141176 9.780755 5.305416 42 H 1.081180 6.857242 4.880699 8.270994 3.151688 43 H 7.551864 1.079864 9.794773 2.942258 8.482128 44 H 3.134986 8.546701 5.755354 8.771787 1.080450 45 H 9.151806 2.727590 11.316545 2.161723 9.682075 46 H 7.461077 4.030419 8.801527 2.146143 7.227488 47 H 10.959595 5.069892 13.168285 3.406347 11.127446 48 H 9.615123 5.891063 11.099143 3.406478 9.092588 26 27 28 29 30 26 C 0.000000 27 C 2.416192 0.000000 28 C 1.385809 2.791095 0.000000 29 C 2.790253 1.386878 2.427751 0.000000 30 C 2.407524 2.408020 1.399991 1.398939 0.000000 31 C 3.722101 3.723228 2.455829 2.455826 1.438429 32 H 6.806916 6.149437 8.076315 7.528494 8.390724 33 H 5.784902 4.971723 6.884855 6.215290 7.069104 34 H 6.996277 6.438436 8.229100 7.759387 8.564539 35 H 6.180303 4.649456 7.118905 5.832860 6.969241 36 H 7.650798 6.338945 8.706290 7.573869 8.671919 37 H 6.464981 5.524848 7.556397 6.765592 7.686519 38 H 6.953538 5.264543 7.815938 6.353604 7.554190 39 H 8.742879 6.943665 9.628711 8.022832 9.308279 40 H 11.156186 10.229139 12.391627 11.560950 12.576278 41 H 11.161734 9.421174 12.093154 10.500609 11.792128 42 H 9.280963 8.602411 10.437475 9.837605 10.689529 43 H 2.916821 4.305302 4.248277 5.303796 5.278930 44 H 9.937760 8.451882 10.711089 9.343524 10.438442 45 H 1.084570 3.403675 2.134147 3.874700 3.386234 46 H 3.393891 1.083584 3.874594 2.149178 3.394929 47 H 2.149512 3.875177 1.084117 3.408313 2.156270 48 H 3.874437 2.150728 3.408206 1.084214 2.154817 31 32 33 34 35 31 C 0.000000 32 H 9.800193 0.000000 33 H 8.395240 3.330903 0.000000 34 H 9.943765 2.564027 1.782805 0.000000 35 H 8.217807 3.061720 4.263990 4.697573 0.000000 36 H 9.956040 2.504274 4.745695 4.523463 1.777707 37 H 8.998881 2.488894 4.908042 4.832393 1.774789 38 H 8.734926 4.038602 2.563227 3.505263 3.447577 39 H 10.465404 4.297422 4.512817 4.670172 3.443945 40 H 13.941618 4.520686 6.127631 4.696540 6.459568 41 H 12.942443 5.782612 6.577431 6.217839 5.488031 42 H 11.999128 4.679176 3.638082 2.535561 6.706023 43 H 6.621602 5.167913 4.627607 5.201006 5.929689 44 H 11.469470 6.866137 4.777257 5.186094 7.124125 45 H 4.587823 6.828984 5.986826 6.998192 6.639253 46 H 4.602099 5.586799 4.472010 5.940670 3.803336 47 H 2.673671 8.952955 7.778093 9.068172 8.135549 48 H 2.673174 8.063820 6.703619 8.301265 6.058442 36 37 38 39 40 36 H 0.000000 37 H 1.774221 0.000000 38 H 3.960706 4.799395 0.000000 39 H 3.087676 4.627940 2.395518 0.000000 40 H 4.982983 6.205025 5.991281 4.955608 0.000000 41 H 4.457313 6.227581 4.731053 2.502839 4.297046 42 H 6.206361 6.992205 4.581867 5.345800 4.209097 43 H 6.844007 5.658485 6.594523 8.269905 9.362770 44 H 7.147532 8.297086 3.770077 4.604604 6.605586 45 H 7.954653 6.669853 7.472370 9.246932 11.195265 46 H 5.517546 4.928658 4.347213 5.921959 9.466688 47 H 9.688855 8.464953 8.848989 10.688271 13.299716 48 H 7.825854 7.185285 6.448513 8.001638 11.901223 41 42 43 44 45 41 H 0.000000 42 H 6.127347 0.000000 43 H 10.429658 7.507859 0.000000 44 H 5.509888 4.167955 9.334777 0.000000 45 H 11.600341 9.300458 2.266311 10.379640 0.000000 46 H 8.398993 8.027822 4.774323 7.665129 4.294662 47 H 13.146448 11.263141 4.704554 11.655015 2.461939 48 H 10.444866 10.260402 6.323970 9.338194 4.958851 46 47 48 46 H 0.000000 47 H 4.958693 0.000000 48 H 2.485771 4.300617 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2892537 0.0617245 0.0598278 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3107.3567143976 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : TetraHydroFuran, Eps= 7.425700 Eps(inf)= 1.974025 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-44069.chk" B after Tr= 0.000427 0.000146 -0.000219 Rot= 1.000000 -0.000006 -0.000012 -0.000010 Ang= -0.00 deg. ExpMin= 1.17D-01 ExpMax= 2.19D+04 ExpMxC= 3.30D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 1009 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 1009 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= 41425968. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 110. Iteration 1 A*A^-1 deviation from orthogonality is 1.86D-15 for 2838 2646. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 110. Iteration 1 A^-1*A deviation from orthogonality is 3.11D-15 for 3685 241. Error on total polarization charges = 0.00946 SCF Done: E(RM062X) = -1794.87932454 A.U. after 10 cycles NFock= 10 Conv=0.84D-08 -V/T= 2.0070 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000038618 0.000001326 0.000002627 2 9 0.000002277 -0.000004005 -0.000000317 3 9 0.000002736 0.000001811 0.000001144 4 8 0.000005352 -0.000001923 0.000005679 5 7 0.000019417 0.000014435 0.000024395 6 7 0.000003030 0.000007802 -0.000011902 7 7 -0.000002943 -0.000003256 -0.000001220 8 7 0.000000113 -0.000004945 0.000005266 9 7 -0.035992621 -0.010312675 0.016847355 10 6 0.000002731 0.000003154 -0.000006104 11 6 -0.000000220 -0.000000978 -0.000004010 12 6 -0.000003530 -0.000007927 -0.000007542 13 6 -0.000004684 0.000012070 0.000009493 14 6 0.000010413 -0.000001582 -0.000002364 15 6 0.000018151 -0.000004125 -0.000014151 16 6 -0.000002442 0.000004886 0.000000566 17 6 0.000001922 -0.000009248 -0.000002672 18 6 0.000014686 -0.000002824 -0.000044042 19 6 0.000000942 -0.000000916 0.000000312 20 6 0.000000494 0.000002997 0.000000391 21 6 -0.000011615 -0.000009694 -0.000004912 22 6 -0.000013168 0.000003065 0.000028237 23 6 -0.000002563 -0.000000211 -0.000000243 24 6 -0.000100502 -0.000023247 0.000046338 25 6 -0.000000224 -0.000001371 0.000003472 26 6 0.000168638 0.000017540 -0.000007809 27 6 0.000101712 0.000058258 -0.000114424 28 6 -0.000012590 -0.000135748 0.000418775 29 6 -0.000373794 0.000029094 -0.000246194 30 6 0.000899975 0.000256899 -0.000415331 31 6 0.035219041 0.010096626 -0.016487025 32 1 -0.000010510 0.000000511 -0.000010473 33 1 -0.000000160 0.000002992 -0.000000740 34 1 0.000003731 -0.000003988 0.000002151 35 1 -0.000003643 0.000003988 -0.000004319 36 1 0.000000232 -0.000000457 0.000001541 37 1 0.000003155 0.000001697 -0.000004882 38 1 -0.000007083 0.000001209 -0.000003030 39 1 -0.000000975 0.000003406 0.000000525 40 1 0.000000233 -0.000000758 -0.000000012 41 1 -0.000000225 0.000002577 0.000000700 42 1 0.000003368 0.000000904 0.000006443 43 1 0.000002132 -0.000005390 0.000003062 44 1 -0.000000307 0.000001013 0.000005828 45 1 0.000019626 0.000002349 -0.000013095 46 1 0.000013140 0.000005703 -0.000010986 47 1 -0.000009417 -0.000001667 -0.000007089 48 1 -0.000002650 0.000000619 0.000010588 ------------------------------------------------------------------- Cartesian Forces: Max 0.035992621 RMS 0.004788093 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.041057298 RMS 0.002547100 Search for a local minimum. Step number 167 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 63 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 -1 Use linear search instead of GDIIS. Skip linear search -- no minimum in search direction. Steepest descent instead of Quadratic search. Steepest descent step scaled to max of 0.05000. Iteration 1 RMS(Cart)= 0.00313893 RMS(Int)= 0.00000014 Iteration 2 RMS(Cart)= 0.00000030 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29786 0.00002 0.00000 0.00002 0.00002 3.29789 R2 3.24216 -0.00004 0.00000 -0.00005 -0.00005 3.24211 R3 2.55464 0.00000 0.00000 0.00000 0.00000 2.55464 R4 2.53214 -0.00000 0.00000 -0.00000 -0.00000 2.53213 R5 2.65868 -0.00000 0.00000 -0.00000 -0.00000 2.65868 R6 1.83934 0.00000 0.00000 0.00000 0.00000 1.83934 R7 2.54913 0.00000 0.00000 0.00000 0.00000 2.54913 R8 2.74125 -0.00000 0.00000 -0.00001 -0.00001 2.74124 R9 2.53555 0.00000 0.00000 0.00000 0.00000 2.53556 R10 2.44882 -0.00002 0.00000 -0.00003 -0.00003 2.44879 R11 2.60882 -0.00002 0.00000 -0.00002 -0.00002 2.60880 R12 2.49834 -0.00000 0.00000 -0.00000 -0.00000 2.49834 R13 2.49887 -0.00000 0.00000 -0.00000 -0.00000 2.49886 R14 2.56131 0.00000 0.00000 0.00000 0.00000 2.56131 R15 2.22104 -0.04106 0.00000 -0.05000 -0.05000 2.17104 R16 2.93984 -0.00000 0.00000 -0.00000 -0.00000 2.93984 R17 2.92472 0.00000 0.00000 0.00000 0.00000 2.92472 R18 2.89469 -0.00000 0.00000 -0.00000 -0.00000 2.89469 R19 2.89268 0.00000 0.00000 0.00000 0.00000 2.89268 R20 2.84857 -0.00000 0.00000 -0.00001 -0.00001 2.84857 R21 2.06948 -0.00000 0.00000 -0.00000 -0.00000 2.06948 R22 2.06506 0.00000 0.00000 0.00000 0.00000 2.06506 R23 2.05967 0.00000 0.00000 0.00000 0.00000 2.05967 R24 2.63333 -0.00000 0.00000 -0.00000 -0.00000 2.63333 R25 2.63704 0.00000 0.00000 0.00000 0.00000 2.63704 R26 2.06065 0.00000 0.00000 0.00000 0.00000 2.06065 R27 2.06427 -0.00000 0.00000 -0.00000 -0.00000 2.06426 R28 2.06364 -0.00000 0.00000 -0.00000 -0.00000 2.06364 R29 2.61507 -0.00000 0.00000 -0.00000 -0.00000 2.61507 R30 2.63055 -0.00000 0.00000 -0.00000 -0.00000 2.63055 R31 2.04781 -0.00000 0.00000 -0.00000 -0.00000 2.04781 R32 2.58573 0.00001 0.00000 0.00002 0.00002 2.58574 R33 2.78756 -0.00008 0.00000 -0.00010 -0.00010 2.78746 R34 2.62053 0.00000 0.00000 0.00000 0.00000 2.62053 R35 2.04592 -0.00000 0.00000 -0.00000 -0.00000 2.04592 R36 2.61807 0.00000 0.00000 0.00000 0.00000 2.61807 R37 2.04693 -0.00000 0.00000 -0.00000 -0.00000 2.04693 R38 2.04313 0.00000 0.00000 0.00000 0.00000 2.04313 R39 2.04065 0.00000 0.00000 0.00001 0.00001 2.04065 R40 2.64778 0.00013 0.00000 0.00015 0.00015 2.64793 R41 2.64689 0.00012 0.00000 0.00015 0.00015 2.64704 R42 2.04175 -0.00000 0.00000 -0.00000 -0.00000 2.04175 R43 2.61880 -0.00016 0.00000 -0.00019 -0.00019 2.61861 R44 2.04954 -0.00001 0.00000 -0.00002 -0.00002 2.04953 R45 2.62082 -0.00015 0.00000 -0.00019 -0.00019 2.62063 R46 2.04768 -0.00001 0.00000 -0.00001 -0.00001 2.04767 R47 2.64560 0.00030 0.00000 0.00037 0.00037 2.64597 R48 2.04868 -0.00001 0.00000 -0.00001 -0.00001 2.04867 R49 2.64361 0.00031 0.00000 0.00038 0.00038 2.64399 R50 2.04887 -0.00001 0.00000 -0.00001 -0.00001 2.04885 R51 2.71824 -0.00088 0.00000 -0.00107 -0.00107 2.71716 A1 1.56069 0.00000 0.00000 0.00001 0.00001 1.56070 A2 1.87642 -0.00000 0.00000 -0.00000 -0.00000 1.87642 A3 2.09762 -0.00000 0.00000 -0.00000 -0.00000 2.09761 A4 1.91306 0.00000 0.00000 0.00000 0.00000 1.91306 A5 2.26403 0.00000 0.00000 0.00000 0.00000 2.26404 A6 1.95078 -0.00002 0.00000 -0.00003 -0.00003 1.95075 A7 1.79293 -0.00000 0.00000 -0.00000 -0.00000 1.79293 A8 1.79177 0.00000 0.00000 0.00000 0.00000 1.79177 A9 1.87139 -0.00000 0.00000 -0.00000 -0.00000 1.87139 A10 1.90145 -0.00000 0.00000 -0.00000 -0.00000 1.90145 A11 1.92968 0.00000 0.00000 0.00000 0.00000 1.92968 A12 1.92139 0.00000 0.00000 0.00000 0.00000 1.92139 A13 1.91069 -0.00000 0.00000 -0.00000 -0.00000 1.91069 A14 1.92842 -0.00000 0.00000 -0.00000 -0.00000 1.92842 A15 1.94036 0.00000 0.00000 0.00000 0.00000 1.94036 A16 1.94836 -0.00000 0.00000 -0.00000 -0.00000 1.94836 A17 1.85793 0.00000 0.00000 0.00000 0.00000 1.85793 A18 1.92054 -0.00000 0.00000 -0.00000 -0.00000 1.92054 A19 1.91221 -0.00000 0.00000 -0.00000 -0.00000 1.91221 A20 1.88230 0.00000 0.00000 0.00000 0.00000 1.88230 A21 1.92777 -0.00000 0.00000 -0.00000 -0.00000 1.92776 A22 1.89946 -0.00000 0.00000 -0.00000 -0.00000 1.89946 A23 1.87787 0.00000 0.00000 0.00000 0.00000 1.87787 A24 1.89340 0.00000 0.00000 0.00000 0.00000 1.89340 A25 1.95313 0.00000 0.00000 0.00000 0.00000 1.95313 A26 1.91163 -0.00000 0.00000 -0.00000 -0.00000 1.91163 A27 2.13272 -0.00000 0.00000 -0.00000 -0.00000 2.13272 A28 2.11511 0.00000 0.00000 0.00000 0.00000 2.11511 A29 2.03535 0.00000 0.00000 0.00000 0.00000 2.03535 A30 1.91672 0.00000 0.00000 0.00000 0.00000 1.91672 A31 1.92916 -0.00000 0.00000 -0.00000 -0.00000 1.92915 A32 1.91892 0.00000 0.00000 0.00000 0.00000 1.91892 A33 1.90343 0.00000 0.00000 0.00000 0.00000 1.90343 A34 1.89925 0.00000 0.00000 0.00000 0.00000 1.89925 A35 1.89592 0.00000 0.00000 0.00000 0.00000 1.89592 A36 1.98864 0.00001 0.00000 0.00001 0.00001 1.98865 A37 2.11414 0.00000 0.00000 0.00000 0.00000 2.11414 A38 2.18040 -0.00001 0.00000 -0.00001 -0.00001 2.18040 A39 2.07461 -0.00000 0.00000 -0.00000 -0.00000 2.07460 A40 2.04853 0.00000 0.00000 0.00000 0.00000 2.04853 A41 2.16002 -0.00000 0.00000 -0.00000 -0.00000 2.16002 A42 2.12733 -0.00000 0.00000 -0.00000 -0.00000 2.12733 A43 2.06258 0.00000 0.00000 0.00000 0.00000 2.06258 A44 2.09324 0.00000 0.00000 0.00000 0.00000 2.09325 A45 2.00319 0.00003 0.00000 0.00004 0.00004 2.00323 A46 2.07571 -0.00002 0.00000 -0.00003 -0.00003 2.07569 A47 2.20426 -0.00001 0.00000 -0.00001 -0.00001 2.20425 A48 2.04234 -0.00000 0.00000 -0.00000 -0.00000 2.04233 A49 2.11491 0.00000 0.00000 0.00000 0.00000 2.11491 A50 2.12594 0.00000 0.00000 0.00000 0.00000 2.12594 A51 2.06721 -0.00000 0.00000 -0.00000 -0.00000 2.06721 A52 2.12494 -0.00000 0.00000 -0.00000 -0.00000 2.12494 A53 2.09104 0.00000 0.00000 0.00000 0.00000 2.09104 A54 1.92545 -0.00000 0.00000 -0.00000 -0.00000 1.92545 A55 2.13947 0.00000 0.00000 0.00000 0.00000 2.13947 A56 2.21824 0.00000 0.00000 0.00000 0.00000 2.21824 A57 1.92144 -0.00002 0.00000 -0.00002 -0.00002 1.92142 A58 2.10987 0.00001 0.00000 0.00001 0.00001 2.10988 A59 2.25183 0.00001 0.00000 0.00002 0.00002 2.25185 A60 2.06681 -0.00000 0.00000 -0.00000 -0.00000 2.06681 A61 2.08225 -0.00000 0.00000 -0.00000 -0.00000 2.08225 A62 2.13413 0.00000 0.00000 0.00000 0.00000 2.13413 A63 2.11853 -0.00004 0.00000 -0.00004 -0.00004 2.11848 A64 2.08481 -0.00006 0.00000 -0.00007 -0.00007 2.08474 A65 2.07985 0.00009 0.00000 0.00011 0.00011 2.07996 A66 2.00136 0.00000 0.00000 0.00000 0.00000 2.00136 A67 2.12467 -0.00000 0.00000 -0.00000 -0.00000 2.12466 A68 2.15715 0.00000 0.00000 0.00000 0.00000 2.15715 A69 2.10630 0.00001 0.00000 0.00001 0.00001 2.10631 A70 2.09969 0.00001 0.00000 0.00002 0.00002 2.09971 A71 2.07712 -0.00002 0.00000 -0.00003 -0.00003 2.07709 A72 2.10535 0.00001 0.00000 0.00001 0.00001 2.10537 A73 2.07628 0.00001 0.00000 0.00001 0.00001 2.07629 A74 2.10155 -0.00002 0.00000 -0.00003 -0.00003 2.10152 A75 2.08715 -0.00009 0.00000 -0.00011 -0.00011 2.08704 A76 2.10297 0.00004 0.00000 0.00005 0.00005 2.10302 A77 2.09305 0.00005 0.00000 0.00006 0.00006 2.09311 A78 2.08784 -0.00009 0.00000 -0.00011 -0.00011 2.08773 A79 2.10325 0.00005 0.00000 0.00005 0.00005 2.10331 A80 2.09209 0.00005 0.00000 0.00006 0.00006 2.09215 A81 2.09985 0.00007 0.00000 0.00009 0.00009 2.09994 A82 2.09103 -0.00004 0.00000 -0.00005 -0.00005 2.09099 A83 2.09230 -0.00003 0.00000 -0.00004 -0.00004 2.09226 A84 3.14138 -0.00000 0.00000 -0.00000 -0.00000 3.14138 A85 3.14155 -0.00000 0.00000 -0.00000 -0.00000 3.14155 D1 0.00635 -0.00000 0.00000 -0.00000 -0.00000 0.00635 D2 -3.13708 0.00000 0.00000 0.00000 0.00000 -3.13708 D3 -0.00627 0.00000 0.00000 0.00000 0.00000 -0.00627 D4 3.12704 -0.00000 0.00000 -0.00000 -0.00000 3.12704 D5 -2.89440 -0.00001 0.00000 -0.00001 -0.00001 -2.89441 D6 -0.81544 -0.00000 0.00000 -0.00001 -0.00001 -0.81544 D7 1.30696 -0.00000 0.00000 -0.00000 -0.00000 1.30695 D8 3.02946 -0.00001 0.00000 -0.00001 -0.00001 3.02945 D9 0.01424 0.00000 0.00000 0.00000 0.00000 0.01424 D10 -1.02131 0.00001 0.00000 0.00001 0.00001 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0.00000 0.00000 -0.00740 D85 0.00530 -0.00000 0.00000 -0.00000 -0.00000 0.00530 D86 -3.12715 0.00000 0.00000 0.00000 0.00000 -3.12715 D87 3.13937 -0.00000 0.00000 -0.00001 -0.00001 3.13937 D88 0.00693 -0.00000 0.00000 -0.00000 -0.00000 0.00693 D89 -2.96466 0.00001 0.00000 0.00001 0.00001 -2.96465 D90 0.17699 0.00001 0.00000 0.00001 0.00001 0.17699 D91 0.18473 0.00001 0.00000 0.00001 0.00001 0.18474 D92 -2.95681 0.00001 0.00000 0.00001 0.00001 -2.95680 D93 3.14090 -0.00000 0.00000 -0.00000 -0.00000 3.14090 D94 -0.00130 0.00000 0.00000 0.00000 0.00000 -0.00130 D95 -0.00253 0.00000 0.00000 0.00000 0.00000 -0.00253 D96 3.13845 0.00000 0.00000 0.00000 0.00000 3.13845 D97 3.14017 -0.00000 0.00000 -0.00000 -0.00000 3.14017 D98 -0.00080 -0.00000 0.00000 -0.00000 -0.00000 -0.00080 D99 -0.00171 -0.00000 0.00000 -0.00000 -0.00000 -0.00171 D100 3.14050 -0.00000 0.00000 -0.00000 -0.00000 3.14050 D101 -3.13363 0.00000 0.00000 0.00000 0.00000 -3.13363 D102 0.02082 0.00000 0.00000 0.00000 0.00000 0.02082 D103 0.00790 0.00000 0.00000 0.00000 0.00000 0.00790 D104 -3.12083 0.00000 0.00000 0.00000 0.00000 -3.12082 D105 3.13524 -0.00000 0.00000 -0.00000 -0.00000 3.13523 D106 -0.00368 -0.00000 0.00000 -0.00000 -0.00000 -0.00368 D107 -0.00630 -0.00000 0.00000 -0.00000 -0.00000 -0.00630 D108 3.13797 -0.00000 0.00000 -0.00000 -0.00000 3.13796 D109 -0.00424 0.00000 0.00000 0.00000 0.00000 -0.00424 D110 -3.13945 0.00000 0.00000 0.00000 0.00000 -3.13945 D111 3.12466 0.00000 0.00000 0.00000 0.00000 3.12466 D112 -0.01056 0.00000 0.00000 0.00000 0.00000 -0.01056 D113 0.00107 0.00000 0.00000 0.00000 0.00000 0.00107 D114 -3.13895 0.00000 0.00000 0.00000 0.00000 -3.13895 D115 3.13995 -0.00000 0.00000 -0.00000 -0.00000 3.13995 D116 -0.00007 0.00000 0.00000 0.00000 0.00000 -0.00007 D117 -0.00110 -0.00000 0.00000 -0.00000 -0.00000 -0.00110 D118 -3.13964 -0.00000 0.00000 -0.00000 -0.00000 -3.13965 D119 3.13415 -0.00000 0.00000 -0.00000 -0.00000 3.13415 D120 -0.00439 -0.00000 0.00000 -0.00000 -0.00000 -0.00439 D121 0.00268 0.00000 0.00000 0.00000 0.00000 0.00268 D122 3.14122 0.00000 0.00000 0.00000 0.00000 3.14122 D123 -3.14047 -0.00000 0.00000 -0.00000 -0.00000 -3.14047 D124 -0.00194 0.00000 0.00000 0.00000 0.00000 -0.00193 Item Value Threshold Converged? Maximum Force 0.041057 0.000002 NO RMS Force 0.002547 0.000001 NO Maximum Displacement 0.044425 0.000006 NO RMS Displacement 0.003139 0.000004 NO Predicted change in Energy=-1.966955D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.755102 -1.550956 2.612963 2 9 0 -3.555288 -0.923268 1.740912 3 9 0 -6.938775 -0.986049 -1.490479 4 8 0 -0.783658 0.306856 -1.222363 5 7 0 -2.201946 2.003499 0.786442 6 7 0 1.568872 -1.038522 0.239060 7 7 0 -1.992113 2.743403 -0.321783 8 7 0 -3.827229 3.466153 0.769425 9 7 0 8.686431 0.777449 -1.729219 10 6 0 -1.506279 -0.179895 -0.117692 11 6 0 -0.867363 -1.539078 0.288010 12 6 0 -1.386354 0.832488 1.046805 13 6 0 -2.976175 -0.397428 -0.489861 14 6 0 -0.780312 -2.488489 -0.909577 15 6 0 0.498023 -1.351097 0.898445 16 6 0 -3.934509 -0.763598 0.453194 17 6 0 -3.420354 -0.237789 -1.803075 18 6 0 2.667892 -0.932785 1.067798 19 6 0 -5.269974 -0.967484 0.153257 20 6 0 -4.752145 -0.433389 -2.157772 21 6 0 -3.305075 2.437138 1.415235 22 6 0 2.413747 -1.172868 2.390696 23 6 0 -5.652193 -0.794947 -1.168538 24 6 0 3.972607 -0.574340 0.480394 25 6 0 -2.990552 3.609301 -0.287248 26 6 0 5.155874 -0.656148 1.226459 27 6 0 4.033239 -0.142727 -0.850825 28 6 0 6.372682 -0.306830 0.662948 29 6 0 5.245779 0.207561 -1.425456 30 6 0 6.419035 0.127340 -0.667416 31 6 0 7.679333 0.488719 -1.257756 32 1 0 -1.520211 -1.972632 1.052934 33 1 0 -0.341638 1.141838 1.130732 34 1 0 -1.716796 0.404657 1.993229 35 1 0 -0.119271 -2.067564 -1.667816 36 1 0 -1.769135 -2.646137 -1.346189 37 1 0 -0.381558 -3.454013 -0.591323 38 1 0 -1.021862 1.243421 -1.338498 39 1 0 -2.694458 0.038464 -2.558765 40 1 0 -5.980372 -1.247382 0.920808 41 1 0 -5.094208 -0.310468 -3.178157 42 1 0 -3.674215 1.982083 2.323865 43 1 0 3.092515 -1.141697 3.229991 44 1 0 -3.111517 4.367809 -1.047119 45 1 0 5.132692 -1.006337 2.252668 46 1 0 3.116578 -0.083988 -1.425655 47 1 0 7.286556 -0.373179 1.242368 48 1 0 5.290176 0.543720 -2.455277 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.442289 0.000000 3 F 8.738026 4.679082 0.000000 4 O 4.530891 4.239827 6.295153 0.000000 5 N 4.971364 3.362813 6.046430 2.987547 0.000000 6 N 2.561294 5.340961 8.681827 3.078993 4.875714 7 N 5.882299 4.488062 6.304294 2.864990 1.348944 8 N 7.040438 4.503860 5.883110 4.817852 2.186593 9 N 9.337129 12.837208 15.726219 9.495311 11.242264 10 C 3.801333 2.864516 5.660958 1.406913 2.463458 11 C 2.835126 3.116903 6.350662 2.386568 3.818298 12 C 3.566440 2.875541 6.369793 2.405962 1.450602 13 C 4.988043 2.363943 4.129153 2.416549 2.827160 14 C 3.955345 4.144333 6.365645 2.812793 5.007543 15 C 1.745166 4.161985 7.819602 2.981500 4.307632 16 C 5.222738 1.351858 3.585103 3.725752 3.281716 17 C 6.217735 3.612191 3.610664 2.754275 3.635036 18 C 2.535437 6.259485 9.941613 4.323742 5.693527 19 C 6.533922 2.337253 2.342458 4.862438 4.317460 20 C 7.371475 4.107576 2.352034 4.143892 4.594599 21 C 5.815882 3.385410 5.776258 4.225229 1.341758 22 C 1.715650 6.009484 10.127590 5.046501 5.828169 23 C 7.478284 3.588645 1.339948 4.991943 4.853602 24 C 3.981704 7.640671 11.095589 5.128152 6.698061 25 C 7.004955 4.997653 6.176849 4.080559 2.086458 26 C 4.699986 8.730427 12.400448 6.496318 7.836125 27 C 4.972637 8.056804 11.022950 4.852078 6.794444 28 C 6.075163 10.005328 13.501610 7.425915 8.881279 29 C 6.290262 9.421435 12.243051 6.033674 7.974115 30 C 6.757049 10.314599 13.429377 7.226271 8.941756 31 C 8.190708 11.713343 14.694154 8.465019 10.203576 32 H 2.790797 2.390819 6.066558 3.303869 4.042944 33 H 3.263585 3.868402 7.410862 2.535672 2.078880 34 H 3.212284 2.281908 6.429569 3.349678 2.061068 35 H 4.399601 4.973434 6.907007 2.505536 5.189844 36 H 4.821419 3.960910 5.431563 3.115552 5.133669 37 H 3.896289 4.681512 7.063740 3.834584 5.915783 38 H 5.155598 4.538233 6.324832 0.973336 2.546702 39 H 6.416579 4.489229 4.495007 2.347160 3.910798 40 H 6.951414 2.580436 2.607899 5.832210 4.986259 41 H 8.324080 5.190475 2.589806 4.773579 5.425649 42 H 5.673164 2.965644 5.832356 4.872108 2.128780 43 H 2.451880 6.816036 11.087553 6.078361 6.625293 44 H 7.961075 5.997128 6.596080 4.684119 3.127175 45 H 4.426027 8.703436 12.638507 6.985951 8.062620 46 H 4.902958 7.432720 10.095942 3.925039 6.126800 47 H 6.776842 10.867232 14.498417 8.465560 9.792249 48 H 7.116292 9.899610 12.361969 6.202229 8.292864 6 7 8 9 10 6 N 0.000000 7 N 5.224760 0.000000 8 N 7.049205 2.254053 0.000000 9 N 7.604703 10.948842 13.040860 0.000000 10 C 3.212641 2.970414 4.412194 10.363631 0.000000 11 C 2.487608 4.469514 5.834801 10.035461 1.555695 12 C 3.589776 2.427256 3.601527 10.448461 1.547694 13 C 4.647557 3.295671 4.151789 11.786972 1.531805 14 C 2.990057 5.402468 6.896413 10.047755 2.546314 15 C 1.295844 4.945165 6.475365 8.859196 2.534062 16 C 5.514404 4.083203 4.242912 12.900615 2.561821 17 C 5.450125 3.622375 4.527967 12.149501 2.550990 18 C 1.380519 6.095977 7.850241 6.853539 4.404081 19 C 6.839753 4.974004 4.703011 14.190480 3.854752 20 C 6.787212 4.591366 4.962900 13.499819 3.842113 21 C 6.100734 2.198840 1.322341 12.507532 3.526244 22 C 2.315469 6.488938 7.943476 7.753966 4.758635 23 C 7.361008 5.160726 5.024257 14.435474 4.321015 24 C 2.460009 6.872320 8.789002 5.378648 5.525530 25 C 6.532044 1.322064 1.355388 12.101677 4.073061 26 C 3.740020 8.065216 9.894361 4.822454 6.813064 27 C 2.839613 6.701828 8.799783 4.823950 5.587944 28 C 4.877668 8.957869 10.875888 3.500222 7.918556 29 C 4.224095 7.748269 9.887134 3.500732 6.888444 30 C 5.070011 8.815365 10.871896 2.586725 7.950295 31 C 6.473843 9.974793 12.057178 1.148864 9.280207 32 H 3.328271 4.934929 5.914650 10.930638 2.141136 33 H 3.033001 2.720087 4.205036 9.477242 2.159151 34 H 3.994432 3.302243 3.914637 11.055438 2.200457 35 H 2.746804 5.335236 7.093033 9.254094 2.808909 36 H 4.029855 5.490561 6.787610 11.008474 2.767787 37 H 3.213769 6.408940 7.849394 10.071171 3.494162 38 H 3.795768 2.055491 4.153789 9.727319 1.936713 39 H 5.211881 3.579675 4.910098 11.434984 2.723653 40 H 7.582842 5.777249 5.184240 15.041199 4.715455 41 H 7.523568 5.206534 5.608164 13.899244 4.717704 42 H 6.400034 3.226225 2.154568 13.063851 3.916031 43 H 3.358243 7.318643 8.670036 7.718081 5.768964 44 H 7.265584 2.101874 2.150596 12.351012 4.911440 45 H 4.093466 8.452881 10.123407 5.627288 7.097714 46 H 2.465320 5.942339 8.101749 5.644243 4.805286 47 H 5.843049 9.912283 11.767768 3.480506 8.899498 48 H 4.859119 7.900768 10.102792 3.480852 7.223553 11 12 13 14 15 11 C 0.000000 12 C 2.543511 0.000000 13 C 2.521019 2.530132 0.000000 14 C 1.530743 3.901744 3.061129 0.000000 15 C 1.507397 2.888067 3.860949 2.489326 0.000000 16 C 3.167971 3.064794 1.393498 3.844653 4.493411 17 C 3.547358 3.661210 1.395460 3.582430 4.887876 18 C 3.670653 4.421939 5.879490 4.268529 2.216303 19 C 4.441606 4.372737 2.449505 4.857997 5.828572 20 C 4.721857 4.816670 2.436655 4.642939 6.143851 21 C 4.798267 2.528266 3.431083 6.003414 5.392712 22 C 3.914215 4.502029 6.160371 4.777518 2.434867 23 C 5.056665 5.074807 2.789210 5.164336 6.512056 24 C 4.938931 5.569421 7.018423 5.309070 3.584808 25 C 5.598630 3.473303 4.011874 6.515788 6.179123 26 C 6.159516 6.711860 8.315222 6.569508 4.720818 27 C 5.221364 5.824434 7.023322 5.355028 4.125271 28 C 7.353725 7.851626 9.420102 7.641845 5.971396 29 C 6.584620 7.105477 8.297101 6.621827 5.511000 30 C 7.535343 8.022462 9.411530 7.663668 6.300483 31 C 8.918933 9.360334 10.719831 8.974998 7.720449 32 H 1.095120 2.808319 2.642218 2.159864 2.117413 33 H 2.859000 1.092783 3.454917 4.187430 2.640779 34 H 2.721657 1.089931 2.897433 4.203996 3.030948 35 H 2.159675 4.169529 3.512667 1.090449 2.734972 36 H 2.170110 4.239549 2.692013 1.092361 3.443184 37 H 2.162454 4.697571 4.010617 1.092029 2.723109 38 H 3.226717 2.447732 2.689222 3.764237 3.747731 39 H 3.732431 3.916854 2.133010 3.573411 4.906640 40 H 5.160269 5.044475 3.426019 5.650777 6.479263 41 H 5.602679 5.736273 3.423530 5.338532 6.998188 42 H 4.941832 2.861251 3.750519 6.230236 5.527158 43 H 4.949121 5.359475 7.156831 5.826548 3.494473 44 H 6.458337 4.456366 4.799619 7.243083 7.037036 45 H 6.335957 6.879924 8.581723 6.867328 4.840758 46 H 4.574464 5.218178 6.172163 4.608006 3.723418 47 H 8.291955 8.758496 10.407923 8.612768 6.867226 48 H 7.055421 7.544801 8.548753 6.959476 6.148375 16 17 18 19 20 16 C 0.000000 17 C 2.373095 0.000000 18 C 6.633104 6.766954 0.000000 19 C 1.383834 2.789406 7.990451 0.000000 20 C 2.755850 1.392026 8.106211 2.427810 0.000000 21 C 3.400944 4.186411 6.866835 4.128543 4.806279 22 C 6.649945 7.245606 1.368316 8.005491 8.519706 23 C 2.362506 2.386246 8.616497 1.386724 1.385422 24 C 7.909427 7.744892 1.475061 9.256720 9.115979 25 C 4.534485 4.157230 7.381374 5.131936 4.790137 26 C 9.123845 9.105206 2.508337 10.485561 10.472415 27 C 8.097590 7.514776 2.483843 9.393518 8.886820 28 C 10.319439 10.098989 3.779046 11.672518 11.477555 29 C 9.420731 8.685781 3.763270 10.698324 10.045178 30 C 10.452054 9.911439 4.266838 11.768818 11.284097 31 C 11.805803 11.136796 5.704683 13.107098 12.498078 32 H 2.765915 3.844087 4.315288 3.985030 4.808669 33 H 4.122920 4.470915 3.655857 5.449146 5.722602 34 H 2.941901 4.210317 4.676608 4.230053 5.210228 35 H 4.555772 3.776707 4.066889 5.572811 4.937014 36 H 3.386824 2.955572 5.333865 4.161981 3.801745 37 H 4.577424 4.587670 4.290503 5.534784 5.538950 38 H 3.965073 2.857023 4.913290 5.015964 4.171081 39 H 3.354539 1.083655 6.545998 3.873019 2.148841 40 H 2.153662 3.872016 8.655232 1.082655 3.413031 41 H 3.838872 2.167469 8.869363 3.400130 1.083191 42 H 3.332556 4.692964 7.092002 3.994738 5.203990 43 H 7.565225 8.280474 2.213375 8.912231 9.542975 44 H 5.409214 4.677434 8.122237 5.879217 5.193911 45 H 9.247225 9.497068 2.735793 10.612469 10.839292 46 H 7.328696 6.549624 2.671906 8.579498 7.910428 47 H 11.255556 11.132429 4.655716 12.617678 12.509792 48 H 9.760282 8.769804 4.633410 10.982029 10.094130 21 22 23 24 25 21 C 0.000000 22 C 6.832905 0.000000 23 C 4.757228 8.824418 0.000000 24 C 7.931430 2.537229 9.767518 0.000000 25 C 2.090774 7.697205 5.220958 8.159516 0.000000 26 C 9.010644 3.023525 11.071115 1.401224 9.319314 27 C 8.101949 3.767148 9.712565 1.400753 7.983043 28 C 10.087332 4.405485 12.173340 2.421828 10.193582 29 C 9.282114 4.948637 10.947001 2.421694 8.983569 30 C 10.209354 5.204318 12.116777 2.791924 10.040364 31 C 11.471635 6.618040 13.393481 4.229784 11.159138 32 H 4.771066 4.231460 4.836854 5.696847 5.925872 33 H 3.246645 3.812810 6.102440 4.688380 3.887902 34 H 2.643423 4.439363 5.188755 5.967948 4.134340 35 H 6.320355 4.867051 5.699303 4.856747 6.509763 36 H 5.985336 5.799253 4.305415 6.371526 6.460937 37 H 6.875964 4.680789 5.931560 5.329150 7.535895 38 H 3.771083 5.616827 5.061996 5.617592 3.252423 39 H 4.681790 7.215140 3.372759 7.352671 4.242444 40 H 4.580104 8.522168 2.162815 9.985426 5.829733 41 H 5.643543 9.387504 2.141176 9.780682 5.305404 42 H 1.081180 6.857220 4.880694 8.270887 3.151689 43 H 7.551857 1.079867 9.794754 2.942233 8.482137 44 H 3.134987 8.546707 5.755330 8.771712 1.080450 45 H 9.151761 2.727535 11.316496 2.161799 9.682065 46 H 7.460855 4.030405 8.801302 2.146218 7.227267 47 H 10.959489 5.069756 13.168203 3.406366 11.127390 48 H 9.614792 5.891007 11.098791 3.406495 9.092227 26 27 28 29 30 26 C 0.000000 27 C 2.416407 0.000000 28 C 1.385709 2.791314 0.000000 29 C 2.790471 1.386779 2.428156 0.000000 30 C 2.407529 2.408028 1.400186 1.399139 0.000000 31 C 3.721544 3.722676 2.455471 2.455474 1.437861 32 H 6.806860 6.149281 8.076184 7.528232 8.390538 33 H 5.784855 4.971541 6.884733 6.214998 7.068892 34 H 6.996201 6.438259 8.228943 7.759105 8.564326 35 H 6.180298 4.649281 7.118856 5.832555 6.969065 36 H 7.650773 6.338769 8.706215 7.573566 8.671739 37 H 6.464946 5.524707 7.556303 6.765340 7.686349 38 H 6.953545 5.264340 7.815903 6.353259 7.554001 39 H 8.742889 6.943471 9.628691 8.022491 9.308107 40 H 11.156117 10.228947 12.391492 11.560635 12.576073 41 H 11.161734 9.420982 12.093125 10.500269 11.791958 42 H 9.280896 8.602228 10.437333 9.837309 10.689319 43 H 2.916735 4.305341 4.248083 5.303794 5.278823 44 H 9.937758 8.451686 10.711051 9.343190 10.438255 45 H 1.084562 3.403864 2.134033 3.874911 3.386266 46 H 3.394084 1.083581 3.874808 2.149069 3.394969 47 H 2.149449 3.875389 1.084110 3.408711 2.156475 48 H 3.874648 2.150666 3.408604 1.084207 2.155027 31 32 33 34 35 31 C 0.000000 32 H 9.799446 0.000000 33 H 8.394486 3.330917 0.000000 34 H 9.942997 2.564041 1.782806 0.000000 35 H 8.217114 3.061720 4.263987 4.697576 0.000000 36 H 9.955335 2.504269 4.745697 4.523472 1.777707 37 H 8.998179 2.488896 4.908046 4.832402 1.774789 38 H 8.734236 4.038601 2.563225 3.505263 3.447571 39 H 10.464745 4.297410 4.512824 4.670179 3.443941 40 H 13.940865 4.520672 6.127623 4.696531 6.459580 41 H 12.941792 5.782592 6.577434 6.217842 5.488033 42 H 11.998383 4.679184 3.638083 2.535563 6.706026 43 H 6.620953 5.167907 4.627615 5.200986 5.929698 44 H 11.468833 6.866125 4.777253 5.186091 7.124101 45 H 4.587335 6.828924 5.986792 6.998121 6.639241 46 H 4.601621 5.586608 4.471803 5.940458 3.803148 47 H 2.673529 8.952836 7.777987 9.068030 8.135502 48 H 2.673041 8.063556 6.703322 8.300976 6.058137 36 37 38 39 40 36 H 0.000000 37 H 1.774221 0.000000 38 H 3.960699 4.799391 0.000000 39 H 3.087660 4.627930 2.395527 0.000000 40 H 4.983001 6.205037 5.991276 4.955609 0.000000 41 H 4.457304 6.227572 4.731059 2.502838 4.297047 42 H 6.206371 6.992214 4.581867 5.345807 4.209082 43 H 6.844005 5.658483 6.594541 8.269917 9.362733 44 H 7.147507 8.297067 3.770061 4.604589 6.605561 45 H 7.954617 6.669809 7.472377 9.246933 11.195184 46 H 5.517347 4.928502 4.346987 5.921746 9.466460 47 H 9.688783 8.464865 8.848959 10.688251 13.299587 48 H 7.825544 7.185037 6.448147 8.001274 11.900893 41 42 43 44 45 41 H 0.000000 42 H 6.127350 0.000000 43 H 10.429656 7.507842 0.000000 44 H 5.509869 4.167956 9.334791 0.000000 45 H 11.600326 9.300394 2.266231 10.379644 0.000000 46 H 8.398783 8.027604 4.774344 7.664917 4.294823 47 H 13.146417 11.263010 4.704386 11.654983 2.461855 48 H 10.444502 10.260087 6.323971 9.337827 4.959054 46 47 48 46 H 0.000000 47 H 4.958901 0.000000 48 H 2.485692 4.301024 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2894003 0.0617720 0.0598754 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3108.2347185730 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : TetraHydroFuran, Eps= 7.425700 Eps(inf)= 1.974025 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-44069.chk" B after Tr= -0.000429 -0.000142 0.000225 Rot= 1.000000 0.000005 0.000012 0.000010 Ang= 0.00 deg. ExpMin= 1.17D-01 ExpMax= 2.19D+04 ExpMxC= 3.30D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 1009 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 1009 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= 41381388. Iteration 1 A*A^-1 deviation from unit magnitude is 3.89D-15 for 492. Iteration 1 A*A^-1 deviation from orthogonality is 2.88D-15 for 1344 232. Iteration 1 A^-1*A deviation from unit magnitude is 2.89D-15 for 492. Iteration 1 A^-1*A deviation from orthogonality is 2.89D-15 for 3683 241. Error on total polarization charges = 0.00945 SCF Done: E(RM062X) = -1794.87981424 A.U. after 10 cycles NFock= 10 Conv=0.79D-08 -V/T= 2.0070 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000019788 -0.000012122 -0.000005880 2 9 0.000000001 -0.000003811 -0.000000781 3 9 -0.000001962 0.000001227 -0.000000110 4 8 0.000001984 0.000003826 0.000000769 5 7 0.000016736 0.000017159 0.000023074 6 7 -0.000001770 -0.000003030 0.000004306 7 7 -0.000004961 -0.000002775 0.000001730 8 7 -0.000002097 -0.000001037 0.000003021 9 7 0.020417617 0.005856159 -0.009560259 10 6 0.000004287 -0.000003796 -0.000004010 11 6 0.000003498 -0.000000308 -0.000001634 12 6 -0.000000163 -0.000011542 -0.000006233 13 6 -0.000003727 0.000015386 0.000007749 14 6 0.000005586 0.000001894 -0.000001775 15 6 -0.000014062 -0.000014005 0.000020131 16 6 -0.000000387 0.000004720 0.000001175 17 6 0.000001605 -0.000009310 -0.000001159 18 6 -0.000004982 -0.000012743 0.000021671 19 6 -0.000000272 -0.000001113 -0.000000253 20 6 -0.000001062 0.000002375 0.000000750 21 6 -0.000007453 -0.000011820 -0.000006388 22 6 0.000003538 0.000016649 -0.000015180 23 6 0.000001463 0.000000403 0.000000351 24 6 0.000056246 0.000016584 -0.000028671 25 6 -0.000001647 -0.000000719 0.000004214 26 6 -0.000093508 -0.000023455 -0.000001682 27 6 -0.000059820 -0.000017496 0.000068001 28 6 0.000006980 0.000079461 -0.000239077 29 6 0.000211536 -0.000012899 0.000138670 30 6 -0.000510726 -0.000144724 0.000234046 31 6 -0.019979905 -0.005725463 0.009353742 32 1 -0.000011831 0.000000375 -0.000010933 33 1 -0.000000751 0.000000567 -0.000000631 34 1 0.000005330 -0.000004229 0.000001347 35 1 -0.000003141 0.000003630 -0.000003637 36 1 -0.000001222 -0.000002267 -0.000001218 37 1 0.000003629 0.000001838 -0.000004121 38 1 -0.000006208 -0.000001729 -0.000002665 39 1 -0.000000315 0.000003550 0.000001072 40 1 0.000000063 -0.000000817 -0.000000084 41 1 -0.000000573 0.000002518 0.000000525 42 1 0.000003670 0.000000674 0.000006157 43 1 0.000000466 -0.000003699 -0.000004946 44 1 -0.000000443 0.000001155 0.000005858 45 1 -0.000010250 -0.000007546 0.000003385 46 1 -0.000007784 -0.000001345 0.000004933 47 1 0.000005993 -0.000001898 0.000000819 48 1 0.000000579 0.000005549 -0.000006171 ------------------------------------------------------------------- Cartesian Forces: Max 0.020417617 RMS 0.002716378 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.023292591 RMS 0.001445021 Search for a local minimum. Step number 168 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 63 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Use linear search instead of GDIIS. Skip linear search -- no minimum in search direction. Steepest descent instead of Quadratic search. Steepest descent step scaled to max of 0.05000. Iteration 1 RMS(Cart)= 0.00313703 RMS(Int)= 0.00000013 Iteration 2 RMS(Cart)= 0.00000034 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29789 -0.00001 0.00000 -0.00003 -0.00003 3.29786 R2 3.24211 0.00002 0.00000 0.00005 0.00005 3.24216 R3 2.55464 -0.00000 0.00000 -0.00000 -0.00000 2.55464 R4 2.53213 0.00000 0.00000 0.00000 0.00000 2.53214 R5 2.65868 0.00000 0.00000 0.00000 0.00000 2.65868 R6 1.83934 -0.00000 0.00000 -0.00000 -0.00000 1.83934 R7 2.54913 -0.00000 0.00000 -0.00000 -0.00000 2.54913 R8 2.74124 0.00000 0.00000 0.00001 0.00001 2.74125 R9 2.53556 -0.00000 0.00000 -0.00000 -0.00000 2.53555 R10 2.44879 0.00001 0.00000 0.00003 0.00003 2.44882 R11 2.60880 0.00001 0.00000 0.00002 0.00002 2.60882 R12 2.49834 0.00000 0.00000 0.00000 0.00000 2.49834 R13 2.49886 0.00000 0.00000 0.00000 0.00000 2.49887 R14 2.56131 -0.00000 0.00000 -0.00000 -0.00000 2.56131 R15 2.17104 0.02329 0.00000 0.05000 0.05000 2.22104 R16 2.93984 0.00000 0.00000 0.00000 0.00000 2.93984 R17 2.92472 -0.00000 0.00000 -0.00000 -0.00000 2.92472 R18 2.89469 0.00000 0.00000 0.00000 0.00000 2.89469 R19 2.89268 -0.00000 0.00000 -0.00000 -0.00000 2.89268 R20 2.84857 0.00000 0.00000 0.00001 0.00001 2.84857 R21 2.06948 0.00000 0.00000 0.00000 0.00000 2.06948 R22 2.06506 -0.00000 0.00000 -0.00000 -0.00000 2.06506 R23 2.05967 -0.00000 0.00000 -0.00000 -0.00000 2.05967 R24 2.63333 0.00000 0.00000 0.00000 0.00000 2.63333 R25 2.63704 -0.00000 0.00000 -0.00000 -0.00000 2.63704 R26 2.06065 -0.00000 0.00000 -0.00000 -0.00000 2.06065 R27 2.06426 0.00000 0.00000 0.00000 0.00000 2.06427 R28 2.06364 0.00000 0.00000 0.00000 0.00000 2.06364 R29 2.61507 0.00000 0.00000 0.00000 0.00000 2.61507 R30 2.63055 0.00000 0.00000 0.00000 0.00000 2.63055 R31 2.04781 0.00000 0.00000 0.00000 0.00000 2.04781 R32 2.58574 -0.00001 0.00000 -0.00002 -0.00002 2.58573 R33 2.78746 0.00004 0.00000 0.00010 0.00010 2.78756 R34 2.62053 -0.00000 0.00000 -0.00000 -0.00000 2.62053 R35 2.04592 0.00000 0.00000 0.00000 0.00000 2.04592 R36 2.61807 -0.00000 0.00000 -0.00000 -0.00000 2.61807 R37 2.04693 0.00000 0.00000 0.00000 0.00000 2.04693 R38 2.04313 -0.00000 0.00000 -0.00000 -0.00000 2.04313 R39 2.04065 -0.00000 0.00000 -0.00001 -0.00001 2.04065 R40 2.64793 -0.00007 0.00000 -0.00015 -0.00015 2.64778 R41 2.64704 -0.00007 0.00000 -0.00015 -0.00015 2.64689 R42 2.04175 0.00000 0.00000 0.00000 0.00000 2.04175 R43 2.61861 0.00009 0.00000 0.00019 0.00019 2.61880 R44 2.04953 0.00001 0.00000 0.00002 0.00002 2.04954 R45 2.62063 0.00009 0.00000 0.00019 0.00019 2.62082 R46 2.04767 0.00000 0.00000 0.00001 0.00001 2.04768 R47 2.64597 -0.00017 0.00000 -0.00037 -0.00037 2.64560 R48 2.04867 0.00001 0.00000 0.00001 0.00001 2.04868 R49 2.64399 -0.00018 0.00000 -0.00038 -0.00038 2.64361 R50 2.04885 0.00001 0.00000 0.00001 0.00001 2.04887 R51 2.71716 0.00050 0.00000 0.00107 0.00107 2.71824 A1 1.56070 -0.00000 0.00000 -0.00001 -0.00001 1.56069 A2 1.87642 -0.00000 0.00000 -0.00000 -0.00000 1.87642 A3 2.09761 0.00000 0.00000 0.00000 0.00000 2.09762 A4 1.91306 -0.00000 0.00000 -0.00000 -0.00000 1.91306 A5 2.26404 -0.00000 0.00000 -0.00000 -0.00000 2.26403 A6 1.95075 0.00001 0.00000 0.00003 0.00003 1.95078 A7 1.79293 0.00000 0.00000 0.00000 0.00000 1.79293 A8 1.79177 -0.00000 0.00000 -0.00000 -0.00000 1.79177 A9 1.87139 0.00000 0.00000 0.00000 0.00000 1.87140 A10 1.90145 0.00000 0.00000 0.00000 0.00000 1.90145 A11 1.92968 -0.00000 0.00000 -0.00000 -0.00000 1.92968 A12 1.92139 -0.00000 0.00000 -0.00000 -0.00000 1.92139 A13 1.91069 0.00000 0.00000 0.00000 0.00000 1.91069 A14 1.92842 0.00000 0.00000 0.00000 0.00000 1.92843 A15 1.94036 -0.00000 0.00000 -0.00000 -0.00000 1.94036 A16 1.94836 0.00000 0.00000 0.00000 0.00000 1.94836 A17 1.85793 -0.00000 0.00000 -0.00000 -0.00000 1.85793 A18 1.92054 0.00000 0.00000 0.00000 0.00000 1.92054 A19 1.91221 -0.00000 0.00000 -0.00000 -0.00000 1.91221 A20 1.88230 -0.00000 0.00000 -0.00000 -0.00000 1.88230 A21 1.92776 0.00000 0.00000 0.00000 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Maximum Force 0.023293 0.000002 NO RMS Force 0.001445 0.000001 NO Maximum Displacement 0.044394 0.000006 NO RMS Displacement 0.003137 0.000004 NO Predicted change in Energy=-7.324949D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.754303 -1.551159 2.613251 2 9 0 -3.555990 -0.923206 1.740945 3 9 0 -6.939290 -0.985877 -1.490646 4 8 0 -0.784119 0.306703 -1.222203 5 7 0 -2.202421 2.003452 0.786516 6 7 0 1.568278 -1.038758 0.239417 7 7 0 -1.992509 2.743328 -0.321712 8 7 0 -3.827641 3.466178 0.769402 9 7 0 8.709923 0.783746 -1.739437 10 6 0 -1.506823 -0.179994 -0.117561 11 6 0 -0.868004 -1.539205 0.288199 12 6 0 -1.386901 0.832398 1.046928 13 6 0 -2.976712 -0.397452 -0.489807 14 6 0 -0.780923 -2.488631 -0.909374 15 6 0 0.497352 -1.351289 0.898728 16 6 0 -3.935124 -0.763545 0.453201 17 6 0 -3.420805 -0.237823 -1.803050 18 6 0 2.667271 -0.933063 1.068217 19 6 0 -5.270583 -0.967364 0.153190 20 6 0 -4.752587 -0.433357 -2.157822 21 6 0 -3.305558 2.437149 1.415251 22 6 0 2.413002 -1.173137 2.391084 23 6 0 -5.652714 -0.794839 -1.168632 24 6 0 3.972089 -0.574661 0.480891 25 6 0 -2.990911 3.609271 -0.287235 26 6 0 5.155263 -0.656528 1.226946 27 6 0 4.032925 -0.143027 -0.850230 28 6 0 6.372180 -0.307215 0.663420 29 6 0 5.245662 0.207216 -1.424712 30 6 0 6.418718 0.126940 -0.666737 31 6 0 7.679579 0.488410 -1.257200 32 1 0 -1.520927 -1.972717 1.053082 33 1 0 -0.342171 1.141693 1.130899 34 1 0 -1.717407 0.404596 1.993343 35 1 0 -0.119812 -2.067745 -1.667574 36 1 0 -1.769725 -2.646236 -1.346051 37 1 0 -0.382235 -3.454171 -0.591084 38 1 0 -1.022274 1.243276 -1.338369 39 1 0 -2.694849 0.038370 -2.558704 40 1 0 -5.981042 -1.247201 0.920706 41 1 0 -5.094582 -0.310444 -3.178230 42 1 0 -3.674756 1.982127 2.323874 43 1 0 3.091709 -1.141996 3.230425 44 1 0 -3.111808 4.367773 -1.047125 45 1 0 5.132020 -1.006746 2.253152 46 1 0 3.116333 -0.084205 -1.425169 47 1 0 7.286018 -0.373628 1.242902 48 1 0 5.290176 0.543408 -2.454524 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.442281 0.000000 3 F 8.738013 4.679083 0.000000 4 O 4.530905 4.239834 6.295152 0.000000 5 N 4.971361 3.362799 6.046443 2.987555 0.000000 6 N 2.561288 5.340979 8.681856 3.079022 4.875708 7 N 5.882313 4.488040 6.304285 2.865001 1.348943 8 N 7.040430 4.503819 5.883109 4.817862 2.186596 9 N 9.364271 12.863878 15.750915 9.520081 11.267092 10 C 3.801331 2.864523 5.660963 1.406915 2.463462 11 C 2.835117 3.116921 6.350667 2.386573 3.818299 12 C 3.566436 2.875544 6.369806 2.405963 1.450605 13 C 4.988033 2.363944 4.129157 2.416548 2.827166 14 C 3.955333 4.144363 6.365660 2.812786 5.007545 15 C 1.745153 4.161990 7.819608 2.981519 4.307627 16 C 5.222726 1.351857 3.585106 3.725753 3.281712 17 C 6.217724 3.612191 3.610667 2.754270 3.635055 18 C 2.535472 6.259523 9.941658 4.323788 5.693538 19 C 6.533909 2.337252 2.342460 4.862438 4.317461 20 C 7.371462 4.107576 2.352035 4.143888 4.594618 21 C 5.815864 3.385378 5.776275 4.225236 1.341758 22 C 1.715675 6.009493 10.127598 5.046519 5.828163 23 C 7.478270 3.588645 1.339950 4.991941 4.853613 24 C 3.981790 7.640758 11.095685 5.128241 6.698107 25 C 7.004962 4.997618 6.176834 4.080570 2.086460 26 C 4.700070 8.730478 12.400483 6.496338 7.836133 27 C 4.972715 8.056953 11.023158 4.852271 6.794545 28 C 6.075342 10.005452 13.501696 7.425974 8.881335 29 C 6.290416 9.421694 12.243401 6.034001 7.974329 30 C 6.757214 10.314773 13.429578 7.226460 8.941883 31 C 8.191440 11.714075 14.694875 8.465721 10.204217 32 H 2.790790 2.390838 6.066552 3.303872 4.042946 33 H 3.263598 3.868410 7.410871 2.535668 2.078883 34 H 3.212260 2.281918 6.429592 3.349678 2.061070 35 H 4.399591 4.973458 6.907026 2.505527 5.189842 36 H 4.821408 3.960948 5.431583 3.115543 5.133679 37 H 3.896272 4.681544 7.063756 3.834579 5.915784 38 H 5.155617 4.538230 6.324823 0.973335 2.546713 39 H 6.416570 4.489229 4.495009 2.347152 3.910822 40 H 6.951400 2.580435 2.607900 5.832211 4.986255 41 H 8.324067 5.190475 2.589806 4.773574 5.425673 42 H 5.673131 2.965615 5.832391 4.872114 2.128779 43 H 2.451895 6.816034 11.087552 6.078378 6.625281 44 H 7.961088 5.997090 6.596051 4.684130 3.127177 45 H 4.426112 8.703496 12.638551 6.985982 8.062650 46 H 4.903058 7.432906 10.096180 3.925244 6.126908 47 H 6.777001 10.867346 14.498500 8.465620 9.792307 48 H 7.116438 9.899877 12.362346 6.202556 8.293073 6 7 8 9 10 6 N 0.000000 7 N 5.224772 0.000000 8 N 7.049204 2.254052 0.000000 9 N 7.631545 10.972327 13.064464 0.000000 10 C 3.212656 2.970418 4.412196 10.389474 0.000000 11 C 2.487629 4.469519 5.834799 10.062012 1.555695 12 C 3.589761 2.427260 3.601531 10.474352 1.547694 13 C 4.647578 3.295665 4.151786 11.812462 1.531806 14 C 2.990083 5.402470 6.896415 10.073411 2.546312 15 C 1.295859 4.945177 6.475359 8.886204 2.534066 16 C 5.514425 4.083185 4.242888 12.926677 2.561825 17 C 5.450149 3.622382 4.527986 12.173833 2.550989 18 C 1.380531 6.096007 7.850254 6.880698 4.404116 19 C 6.839777 4.973986 4.702988 14.216292 3.854756 20 C 6.787238 4.591368 4.962917 13.523889 3.842114 21 C 6.100721 2.198837 1.322343 12.532262 3.526244 22 C 2.315445 6.488951 7.943470 7.780862 4.758640 23 C 7.361035 5.160717 5.024255 14.460397 4.321018 24 C 2.460082 6.872383 8.789050 5.405756 5.525611 25 C 6.532055 1.322064 1.355388 12.124438 4.073063 26 C 3.740023 8.065234 9.894373 4.848651 6.813089 27 C 2.839744 6.701957 8.799890 4.850145 5.588110 28 C 4.877746 8.957919 10.875940 3.525473 7.918637 29 C 4.224326 7.748522 9.887355 3.525981 6.888732 30 C 5.070181 8.815513 10.872023 2.613752 7.950472 31 C 6.474574 9.975424 12.057791 1.175323 9.280923 32 H 3.328291 4.934930 5.914642 10.957488 2.141136 33 H 3.032972 2.720097 4.205046 9.503019 2.159148 34 H 3.994403 3.302246 3.914639 11.081814 2.200456 35 H 2.746831 5.335238 7.093035 9.279029 2.808904 36 H 4.029884 5.490565 6.787619 11.033701 2.767789 37 H 3.213792 6.408942 7.849393 10.096831 3.494161 38 H 3.795793 2.055506 4.153803 9.751291 1.936713 39 H 5.211904 3.579694 4.910130 11.458429 2.723650 40 H 7.582865 5.777225 5.184205 15.067367 4.715460 41 H 7.523594 5.206542 5.608193 13.922347 4.717704 42 H 6.400009 3.226222 2.154568 13.089190 3.916032 43 H 3.358218 7.318654 8.670024 7.744181 5.768965 44 H 7.265602 2.101874 2.150595 12.372464 4.911441 45 H 4.093459 8.452922 10.123442 5.652258 7.097749 46 H 2.465460 5.942460 8.101860 5.669246 4.805475 47 H 5.843110 9.912341 11.767826 3.501624 8.899574 48 H 4.859330 7.901014 10.103012 3.501968 7.223842 11 12 13 14 15 11 C 0.000000 12 C 2.543507 0.000000 13 C 2.521021 2.530136 0.000000 14 C 1.530743 3.901739 3.061137 0.000000 15 C 1.507400 2.888055 3.860953 2.489330 0.000000 16 C 3.167981 3.064798 1.393499 3.844674 4.493415 17 C 3.547353 3.661218 1.395460 3.582426 4.887880 18 C 3.670695 4.421947 5.879529 4.268571 2.216346 19 C 4.441614 4.372745 2.449507 4.858019 5.828576 20 C 4.721854 4.816680 2.436657 4.642940 6.143855 21 C 4.798262 2.528267 3.431086 6.003414 5.392698 22 C 3.914221 4.502020 6.160376 4.777520 2.434867 23 C 5.056668 5.074818 2.789212 5.164349 6.512060 24 C 4.939025 5.569469 7.018511 5.309166 3.584904 25 C 5.598631 3.473308 4.011866 6.515790 6.179130 26 C 6.159554 6.711871 8.315250 6.569533 4.720864 27 C 5.221536 5.824532 7.023507 5.355230 4.125413 28 C 7.353833 7.851696 9.420184 7.641933 5.971522 29 C 6.584904 7.105684 8.297416 6.622151 5.511240 30 C 7.535533 8.022593 9.411716 7.663870 6.300668 31 C 8.919678 9.361004 10.720550 8.975736 7.721199 32 H 1.095120 2.808323 2.642211 2.159863 2.117415 33 H 2.858996 1.092782 3.454918 4.187418 2.640769 34 H 2.721648 1.089931 2.897440 4.203990 3.030919 35 H 2.159674 4.169517 3.512676 1.090449 2.734978 36 H 2.170113 4.239552 2.692026 1.092363 3.443190 37 H 2.162453 4.697565 4.010624 1.092029 2.723109 38 H 3.226720 2.447737 2.689215 3.764228 3.747750 39 H 3.732421 3.916860 2.133008 3.573393 4.906642 40 H 5.160280 5.044482 3.426020 5.650804 6.479267 41 H 5.602674 5.736285 3.423531 5.338527 6.998191 42 H 4.941823 2.861250 3.750528 6.230236 5.527132 43 H 4.949121 5.359463 7.156830 5.826546 3.494468 44 H 6.458339 4.456371 4.799606 7.243085 7.037049 45 H 6.335996 6.879953 8.581760 6.867346 4.840798 46 H 4.574669 5.218289 6.172377 4.608244 3.723582 47 H 8.292050 8.758563 10.408001 8.612843 6.867333 48 H 7.055705 7.545000 8.549080 6.959812 6.148604 16 17 18 19 20 16 C 0.000000 17 C 2.373094 0.000000 18 C 6.633144 6.766994 0.000000 19 C 1.383835 2.789405 7.990493 0.000000 20 C 2.755850 1.392027 8.106252 2.427809 0.000000 21 C 3.400932 4.186433 6.866837 4.128538 4.806303 22 C 6.649951 7.245611 1.368308 8.005497 8.519711 23 C 2.362507 2.386246 8.616539 1.386724 1.385421 24 C 7.909517 7.744981 1.475111 9.256813 9.116071 25 C 4.534458 4.157239 7.381401 5.131907 4.790140 26 C 9.123885 9.105226 2.508341 10.485601 10.472438 27 C 8.097764 7.514981 2.483869 9.393702 8.887031 28 C 10.319542 10.099052 3.779140 11.672620 11.477620 29 C 9.421028 8.686130 3.763380 10.698636 10.045535 30 C 10.452237 9.911634 4.266969 11.769007 11.284296 31 C 11.806532 11.137500 5.705382 13.107829 12.498781 32 H 2.765918 3.844072 4.315335 3.985029 4.808655 33 H 4.122925 4.470918 3.655856 5.449153 5.722607 34 H 2.941914 4.210328 4.676600 4.230070 5.210245 35 H 4.555791 3.776708 4.066926 5.572832 4.937020 36 H 3.386855 2.955566 5.333909 4.162011 3.801746 37 H 4.577447 4.587664 4.290542 5.534808 5.538949 38 H 3.965066 2.857015 4.913333 5.015955 4.171072 39 H 3.354538 1.083655 6.546034 3.873018 2.148842 40 H 2.153663 3.872015 8.655273 1.082655 3.413030 41 H 3.838872 2.167470 8.869404 3.400129 1.083191 42 H 3.332555 4.692992 7.091990 3.994750 5.204026 43 H 7.565222 8.280474 2.213356 8.912228 9.542974 44 H 5.409182 4.677437 8.122271 5.879179 5.193905 45 H 9.247273 9.497096 2.735780 10.612518 10.839323 46 H 7.328903 6.549853 2.671927 8.579717 7.910664 47 H 11.255651 11.132490 4.655782 12.617774 12.509857 48 H 9.760591 8.770173 4.633497 10.982359 10.094513 21 22 23 24 25 21 C 0.000000 22 C 6.832887 0.000000 23 C 4.757241 8.824424 0.000000 24 C 7.931467 2.537275 9.767612 0.000000 25 C 2.090773 7.697214 5.220943 8.159576 0.000000 26 C 9.010649 3.023591 11.071147 1.401143 9.319332 27 C 8.102040 3.767147 9.712767 1.400676 7.983168 28 C 10.087388 4.405649 12.173425 2.421835 10.193630 29 C 9.282314 4.948700 10.947342 2.421703 8.983817 30 C 10.209470 5.204444 12.116974 2.792005 10.040507 31 C 11.472263 6.618728 13.394201 4.230433 11.159748 32 H 4.771058 4.231474 4.836846 5.696946 5.925867 33 H 3.246648 3.812805 6.102447 4.688413 3.887913 34 H 2.643423 4.439337 5.188774 5.967983 4.134343 35 H 6.320353 4.867050 5.699319 4.856836 6.509766 36 H 5.985347 5.799258 4.305433 6.371622 6.460941 37 H 6.875962 4.680790 5.931573 5.329245 7.535896 38 H 3.771093 5.616848 5.061986 5.617674 3.252437 39 H 4.681819 7.215143 3.372759 7.352755 4.242471 40 H 4.580091 8.522175 2.162814 9.985517 5.829694 41 H 5.643576 9.387509 2.141176 9.780773 5.305418 42 H 1.081180 6.857186 4.880723 8.270912 3.151688 43 H 7.551832 1.079864 9.794752 2.942256 8.482143 44 H 3.134986 8.546724 5.755304 8.771778 1.080450 45 H 9.151788 2.727595 11.316537 2.161723 9.682107 46 H 7.460959 4.030414 8.801534 2.146144 7.227385 47 H 10.959547 5.069894 13.168284 3.406347 11.127447 48 H 9.614991 5.891059 11.099156 3.406478 9.092472 26 27 28 29 30 26 C 0.000000 27 C 2.416192 0.000000 28 C 1.385809 2.791095 0.000000 29 C 2.790253 1.386878 2.427751 0.000000 30 C 2.407524 2.408020 1.399991 1.398939 0.000000 31 C 3.722101 3.723228 2.455829 2.455826 1.438429 32 H 6.806916 6.149442 8.076316 7.528499 8.390727 33 H 5.784860 4.971604 6.884794 6.215165 7.069006 34 H 6.996209 6.438332 8.229021 7.759277 8.564441 35 H 6.180307 4.649496 7.118916 5.832902 6.969268 36 H 7.650798 6.338978 8.706298 7.573905 8.671942 37 H 6.464977 5.524896 7.556404 6.765643 7.686550 38 H 6.953564 5.264518 7.815954 6.353573 7.554181 39 H 8.742899 6.943683 9.628735 8.022853 9.308302 40 H 11.156163 10.229122 12.391605 11.560934 12.576259 41 H 11.161751 9.421200 12.093177 10.500641 11.792158 42 H 9.280894 8.602300 10.437391 9.837483 10.689420 43 H 2.916824 4.305296 4.248277 5.303789 5.278926 44 H 9.937780 8.451822 10.711093 9.343453 10.438405 45 H 1.084570 3.403675 2.134148 3.874700 3.386235 46 H 3.393892 1.083584 3.874594 2.149178 3.394930 47 H 2.149512 3.875177 1.084117 3.408313 2.156270 48 H 3.874437 2.150728 3.408206 1.084214 2.154817 31 32 33 34 35 31 C 0.000000 32 H 9.800197 0.000000 33 H 8.395134 3.330926 0.000000 34 H 9.943661 2.564043 1.782805 0.000000 35 H 8.217837 3.061719 4.263963 4.697562 0.000000 36 H 9.956066 2.504269 4.745692 4.523479 1.777707 37 H 8.998917 2.488897 4.908033 4.832394 1.774789 38 H 8.734910 4.038602 2.563228 3.505267 3.447560 39 H 10.465429 4.297390 4.512824 4.670187 3.443929 40 H 13.941599 4.520677 6.127630 4.696549 6.459605 41 H 12.942478 5.782575 6.577439 6.217859 5.488035 42 H 11.999009 4.679176 3.638082 2.535561 6.706023 43 H 6.621598 5.167914 4.627611 5.200954 5.929694 44 H 11.469422 6.866119 4.777266 5.186093 7.124106 45 H 4.587823 6.828981 5.986820 6.998145 6.639244 46 H 4.602099 5.586805 4.471863 5.940555 3.803397 47 H 2.673671 8.952955 7.778047 9.068101 8.135553 48 H 2.673174 8.063827 6.703471 8.301144 6.058496 36 37 38 39 40 36 H 0.000000 37 H 1.774221 0.000000 38 H 3.960688 4.799385 0.000000 39 H 3.087636 4.627911 2.395522 0.000000 40 H 4.983038 6.205067 5.991267 4.955608 0.000000 41 H 4.457296 6.227565 4.731050 2.502839 4.297046 42 H 6.206387 6.992211 4.581876 5.345838 4.209085 43 H 6.844005 5.658478 6.594563 8.269918 9.362729 44 H 7.147508 8.297069 3.770074 4.604612 6.605512 45 H 7.954639 6.669826 7.472413 9.246951 11.195239 46 H 5.517593 4.928728 4.347161 5.921973 9.466675 47 H 9.688855 8.464949 8.849014 10.688296 13.299693 48 H 7.825902 7.185353 6.448460 8.001658 11.901210 41 42 43 44 45 41 H 0.000000 42 H 6.127393 0.000000 43 H 10.429656 7.507798 0.000000 44 H 5.509875 4.167955 9.334807 0.000000 45 H 11.600351 9.300412 2.266324 10.379691 0.000000 46 H 8.399021 8.027699 4.774315 7.665036 4.294662 47 H 13.146470 11.263066 4.704558 11.655038 2.461940 48 H 10.444904 10.260263 6.323961 9.338087 4.958851 46 47 48 46 H 0.000000 47 H 4.958694 0.000000 48 H 2.485771 4.300617 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2892551 0.0617249 0.0598278 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3107.3593580389 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : TetraHydroFuran, Eps= 7.425700 Eps(inf)= 1.974025 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-44069.chk" B after Tr= 0.000427 0.000146 -0.000219 Rot= 1.000000 -0.000006 -0.000012 -0.000010 Ang= -0.00 deg. ExpMin= 1.17D-01 ExpMax= 2.19D+04 ExpMxC= 3.30D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 1009 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 1009 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= 41425968. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 1473. Iteration 1 A*A^-1 deviation from orthogonality is 3.03D-15 for 2308 2046. Iteration 1 A^-1*A deviation from unit magnitude is 3.44D-15 for 3162. Iteration 1 A^-1*A deviation from orthogonality is 3.43D-15 for 820 242. Error on total polarization charges = 0.00946 SCF Done: E(RM062X) = -1794.87932454 A.U. after 10 cycles NFock= 10 Conv=0.84D-08 -V/T= 2.0070 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000038633 0.000001251 0.000002618 2 9 0.000002268 -0.000003969 -0.000000310 3 9 0.000002738 0.000001804 0.000001140 4 8 0.000005350 -0.000001927 0.000005683 5 7 0.000018869 0.000013919 0.000023830 6 7 0.000003047 0.000007735 -0.000011908 7 7 -0.000002822 -0.000003163 -0.000001132 8 7 0.000000148 -0.000004905 0.000005298 9 7 -0.035992593 -0.010313519 0.016846941 10 6 0.000002661 0.000003151 -0.000006079 11 6 -0.000000256 -0.000001073 -0.000004014 12 6 -0.000003415 -0.000007691 -0.000007283 13 6 -0.000004609 0.000011827 0.000009335 14 6 0.000010276 -0.000001637 -0.000002329 15 6 0.000018178 -0.000003865 -0.000014293 16 6 -0.000002419 0.000004778 0.000000547 17 6 0.000001891 -0.000009073 -0.000002636 18 6 0.000014616 -0.000002550 -0.000044023 19 6 0.000000935 -0.000000875 0.000000318 20 6 0.000000504 0.000002951 0.000000381 21 6 -0.000011319 -0.000009387 -0.000004608 22 6 -0.000013116 0.000002811 0.000028202 23 6 -0.000002570 -0.000000176 -0.000000238 24 6 -0.000100488 -0.000023233 0.000046377 25 6 -0.000000213 -0.000001355 0.000003488 26 6 0.000168637 0.000017535 -0.000007808 27 6 0.000101708 0.000058289 -0.000114412 28 6 -0.000012583 -0.000135813 0.000418754 29 6 -0.000373789 0.000029074 -0.000246202 30 6 0.000899972 0.000256938 -0.000415312 31 6 0.035219019 0.010097421 -0.016486625 32 1 -0.000010327 0.000000569 -0.000010287 33 1 -0.000000150 0.000002964 -0.000000762 34 1 0.000003702 -0.000003953 0.000002157 35 1 -0.000003584 0.000003955 -0.000004290 36 1 0.000000244 -0.000000398 0.000001493 37 1 0.000003094 0.000001676 -0.000004873 38 1 -0.000007007 0.000001234 -0.000002977 39 1 -0.000000981 0.000003426 0.000000526 40 1 0.000000239 -0.000000794 -0.000000021 41 1 -0.000000230 0.000002608 0.000000704 42 1 0.000003235 0.000000753 0.000006315 43 1 0.000002113 -0.000005307 0.000003074 44 1 -0.000000309 0.000001011 0.000005827 45 1 0.000019631 0.000002314 -0.000013106 46 1 0.000013141 0.000005699 -0.000010987 47 1 -0.000009423 -0.000001621 -0.000007073 48 1 -0.000002646 0.000000591 0.000010580 ------------------------------------------------------------------- Cartesian Forces: Max 0.035992593 RMS 0.004788094 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.041057315 RMS 0.002547101 Search for a local minimum. Step number 169 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 63 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Use linear search instead of GDIIS. Skip linear search -- no minimum in search direction. Steepest descent instead of Quadratic search. Steepest descent step scaled to max of 0.05000. Iteration 1 RMS(Cart)= 0.00313893 RMS(Int)= 0.00000014 Iteration 2 RMS(Cart)= 0.00000028 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29786 0.00002 0.00000 0.00002 0.00002 3.29789 R2 3.24216 -0.00004 0.00000 -0.00005 -0.00005 3.24211 R3 2.55464 0.00000 0.00000 0.00000 0.00000 2.55464 R4 2.53214 -0.00000 0.00000 -0.00000 -0.00000 2.53213 R5 2.65868 -0.00000 0.00000 -0.00000 -0.00000 2.65868 R6 1.83934 0.00000 0.00000 0.00000 0.00000 1.83934 R7 2.54913 0.00000 0.00000 0.00000 0.00000 2.54913 R8 2.74125 -0.00000 0.00000 -0.00001 -0.00001 2.74124 R9 2.53555 0.00000 0.00000 0.00000 0.00000 2.53556 R10 2.44882 -0.00002 0.00000 -0.00003 -0.00003 2.44879 R11 2.60882 -0.00002 0.00000 -0.00002 -0.00002 2.60880 R12 2.49834 -0.00000 0.00000 -0.00000 -0.00000 2.49834 R13 2.49887 -0.00000 0.00000 -0.00000 -0.00000 2.49886 R14 2.56131 0.00000 0.00000 0.00000 0.00000 2.56131 R15 2.22104 -0.04106 0.00000 -0.05000 -0.05000 2.17104 R16 2.93984 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2.62053 R35 2.04592 -0.00000 0.00000 -0.00000 -0.00000 2.04592 R36 2.61807 0.00000 0.00000 0.00000 0.00000 2.61807 R37 2.04693 -0.00000 0.00000 -0.00000 -0.00000 2.04693 R38 2.04313 0.00000 0.00000 0.00000 0.00000 2.04313 R39 2.04065 0.00000 0.00000 0.00001 0.00001 2.04065 R40 2.64778 0.00013 0.00000 0.00015 0.00015 2.64793 R41 2.64689 0.00012 0.00000 0.00015 0.00015 2.64704 R42 2.04175 -0.00000 0.00000 -0.00000 -0.00000 2.04175 R43 2.61880 -0.00016 0.00000 -0.00019 -0.00019 2.61861 R44 2.04954 -0.00001 0.00000 -0.00002 -0.00002 2.04953 R45 2.62082 -0.00015 0.00000 -0.00019 -0.00019 2.62063 R46 2.04768 -0.00001 0.00000 -0.00001 -0.00001 2.04767 R47 2.64560 0.00030 0.00000 0.00037 0.00037 2.64597 R48 2.04868 -0.00001 0.00000 -0.00001 -0.00001 2.04867 R49 2.64361 0.00031 0.00000 0.00038 0.00038 2.64399 R50 2.04887 -0.00001 0.00000 -0.00001 -0.00001 2.04885 R51 2.71824 -0.00088 0.00000 -0.00107 -0.00107 2.71716 A1 1.56069 0.00000 0.00000 0.00001 0.00001 1.56070 A2 1.87642 -0.00000 0.00000 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0.02083 D103 0.00790 0.00000 0.00000 0.00000 0.00000 0.00791 D104 -3.12082 0.00000 0.00000 0.00000 0.00000 -3.12082 D105 3.13523 -0.00000 0.00000 -0.00000 -0.00000 3.13523 D106 -0.00369 -0.00000 0.00000 -0.00000 -0.00000 -0.00369 D107 -0.00630 -0.00000 0.00000 -0.00000 -0.00000 -0.00631 D108 3.13796 -0.00000 0.00000 -0.00000 -0.00000 3.13796 D109 -0.00424 0.00000 0.00000 0.00000 0.00000 -0.00424 D110 -3.13945 0.00000 0.00000 0.00000 0.00000 -3.13945 D111 3.12465 0.00000 0.00000 0.00000 0.00000 3.12466 D112 -0.01056 0.00000 0.00000 0.00000 0.00000 -0.01056 D113 0.00108 0.00000 0.00000 0.00000 0.00000 0.00108 D114 -3.13895 0.00000 0.00000 0.00000 0.00000 -3.13895 D115 3.13995 -0.00000 0.00000 -0.00000 -0.00000 3.13995 D116 -0.00007 0.00000 0.00000 0.00000 0.00000 -0.00007 D117 -0.00110 -0.00000 0.00000 -0.00000 -0.00000 -0.00110 D118 -3.13964 -0.00000 0.00000 -0.00000 -0.00000 -3.13965 D119 3.13415 -0.00000 0.00000 -0.00000 -0.00000 3.13415 D120 -0.00439 -0.00000 0.00000 -0.00000 -0.00000 -0.00440 D121 0.00268 0.00000 0.00000 0.00000 0.00000 0.00268 D122 3.14122 0.00000 0.00000 0.00000 0.00000 3.14122 D123 -3.14047 -0.00000 0.00000 -0.00000 -0.00000 -3.14048 D124 -0.00194 0.00000 0.00000 0.00000 0.00000 -0.00194 Item Value Threshold Converged? Maximum Force 0.041057 0.000002 NO RMS Force 0.002547 0.000001 NO Maximum Displacement 0.044425 0.000006 NO RMS Displacement 0.003139 0.000004 NO Predicted change in Energy=-1.966886D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.755088 -1.551009 2.612946 2 9 0 -3.555264 -0.923197 1.740936 3 9 0 -6.938800 -0.986024 -1.490403 4 8 0 -0.783666 0.306820 -1.222409 5 7 0 -2.201897 2.003503 0.786408 6 7 0 1.568865 -1.038539 0.239053 7 7 0 -1.992098 2.743381 -0.321840 8 7 0 -3.827186 3.466152 0.769401 9 7 0 8.686414 0.777545 -1.729157 10 6 0 -1.506272 -0.179909 -0.117719 11 6 0 -0.867370 -1.539097 0.287989 12 6 0 -1.386309 0.832488 1.046763 13 6 0 -2.976178 -0.397427 -0.489859 14 6 0 -0.780323 -2.488511 -0.909596 15 6 0 0.498014 -1.351127 0.898430 16 6 0 -3.934504 -0.763557 0.453221 17 6 0 -3.420373 -0.237824 -1.803072 18 6 0 2.667882 -0.932812 1.067795 19 6 0 -5.269975 -0.967432 0.153309 20 6 0 -4.752172 -0.433416 -2.157744 21 6 0 -3.305012 2.437152 1.415220 22 6 0 2.413733 -1.172914 2.390689 23 6 0 -5.652211 -0.794930 -1.168486 24 6 0 3.972595 -0.574347 0.480403 25 6 0 -2.990538 3.609277 -0.287298 26 6 0 5.155865 -0.656200 1.226459 27 6 0 4.033224 -0.142664 -0.850794 28 6 0 6.372673 -0.306857 0.662961 29 6 0 5.245763 0.207650 -1.425411 30 6 0 6.419022 0.127385 -0.667380 31 6 0 7.679317 0.488793 -1.257705 32 1 0 -1.520227 -1.972642 1.052910 33 1 0 -0.341587 1.141828 1.130658 34 1 0 -1.716728 0.404672 1.993202 35 1 0 -0.119281 -2.067589 -1.667837 36 1 0 -1.769147 -2.646156 -1.346207 37 1 0 -0.381572 -3.454035 -0.591339 38 1 0 -1.021870 1.243383 -1.338559 39 1 0 -2.694484 0.038396 -2.558780 40 1 0 -5.980366 -1.247297 0.920879 41 1 0 -5.094247 -0.310523 -3.178128 42 1 0 -3.674124 1.982120 2.323873 43 1 0 3.092499 -1.141752 3.229986 44 1 0 -3.111524 4.367768 -1.047183 45 1 0 5.132686 -1.006446 2.252648 46 1 0 3.116560 -0.083891 -1.425617 47 1 0 7.286549 -0.373241 1.242372 48 1 0 5.290156 0.543866 -2.455213 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.442261 0.000000 3 F 8.737997 4.679082 0.000000 4 O 4.530920 4.239825 6.295153 0.000000 5 N 4.971374 3.362782 6.046436 2.987552 0.000000 6 N 2.561294 5.340941 8.681828 3.079003 4.875681 7 N 5.882328 4.488021 6.304273 2.864989 1.348944 8 N 7.040439 4.503799 5.883088 4.817852 2.186594 9 N 9.337128 12.837163 15.726236 9.495303 11.242169 10 C 3.801342 2.864515 5.660958 1.406913 2.463458 11 C 2.835126 3.116916 6.350656 2.386570 3.818298 12 C 3.566450 2.875530 6.369800 2.405961 1.450602 13 C 4.988036 2.363942 4.129153 2.416548 2.827161 14 C 3.955338 4.144373 6.365661 2.812781 5.007544 15 C 1.745166 4.161971 7.819592 2.981518 4.307623 16 C 5.222716 1.351858 3.585103 3.725751 3.281701 17 C 6.217728 3.612191 3.610664 2.754275 3.635056 18 C 2.535436 6.259454 9.941607 4.323760 5.693494 19 C 6.533894 2.337253 2.342458 4.862437 4.317450 20 C 7.371459 4.107576 2.352034 4.143892 4.594617 21 C 5.815874 3.385361 5.776261 4.225232 1.341759 22 C 1.715651 6.009448 10.127570 5.046528 5.828154 23 C 7.478259 3.588645 1.339948 4.991943 4.853607 24 C 3.981703 7.640636 11.095589 5.128162 6.698008 25 C 7.004975 4.997597 6.176814 4.080557 2.086458 26 C 4.699986 8.730393 12.400446 6.496337 7.836092 27 C 4.972635 8.056764 11.022960 4.852067 6.794351 28 C 6.075164 10.005291 13.501613 7.425927 8.881230 29 C 6.290260 9.421393 12.243065 6.033660 7.974012 30 C 6.757047 10.314557 13.429387 7.226269 8.941676 31 C 8.190707 11.713300 14.694169 8.465013 10.203487 32 H 2.790797 2.390835 6.066530 3.303868 4.042948 33 H 3.263625 3.868397 7.410866 2.535665 2.078881 34 H 3.212264 2.281905 6.429586 3.349677 2.061068 35 H 4.399600 4.973464 6.907033 2.505520 5.189837 36 H 4.821411 3.960966 5.431588 3.115536 5.133678 37 H 3.896274 4.681557 7.063755 3.834574 5.915784 38 H 5.155637 4.538220 6.324822 0.973336 2.546710 39 H 6.416581 4.489228 4.495007 2.347161 3.910828 40 H 6.951379 2.580437 2.607899 5.832209 4.986242 41 H 8.324066 5.190475 2.589806 4.773580 5.425675 42 H 5.673137 2.965604 5.832382 4.872114 2.128780 43 H 2.451881 6.815995 11.087528 6.078391 6.625280 44 H 7.961103 5.997068 6.596027 4.684115 3.127176 45 H 4.426028 8.703405 12.638498 6.985980 8.062616 46 H 4.902956 7.432680 10.095955 3.925011 6.126684 47 H 6.776842 10.867196 14.498418 8.465577 9.792213 48 H 7.116290 9.899566 12.361990 6.202202 8.292739 6 7 8 9 10 6 N 0.000000 7 N 5.224746 0.000000 8 N 7.049175 2.254053 0.000000 9 N 7.604704 10.948775 13.040766 0.000000 10 C 3.212631 2.970406 4.412185 10.363605 0.000000 11 C 2.487608 4.469510 5.834790 10.035462 1.555695 12 C 3.589734 2.427255 3.601527 10.448373 1.547694 13 C 4.647553 3.295652 4.151770 11.786962 1.531805 14 C 2.990066 5.402457 6.896405 10.047781 2.546314 15 C 1.295844 4.945170 6.475351 8.859196 2.534063 16 C 5.514394 4.083169 4.242867 12.900594 2.561821 17 C 5.450129 3.622374 4.527974 12.149516 2.550990 18 C 1.380519 6.095973 7.850212 6.853539 4.404074 19 C 6.839747 4.973971 4.702965 14.190470 3.854752 20 C 6.787217 4.591360 4.962903 13.499841 3.842113 21 C 6.100694 2.198840 1.322341 12.507425 3.526241 22 C 2.315470 6.488954 7.943461 7.753964 4.758636 23 C 7.361008 5.160705 5.024235 14.435484 4.321015 24 C 2.460009 6.872298 8.788955 5.378648 5.525516 25 C 6.532028 1.322063 1.355388 12.101606 4.073049 26 C 3.740017 8.065219 9.894337 4.822454 6.813057 27 C 2.839617 6.701757 8.799694 4.823950 5.587915 28 C 4.877666 8.957855 10.875846 3.500222 7.918545 29 C 4.224098 7.748188 9.887033 3.500732 6.888413 30 C 5.070012 8.815314 10.871820 2.586725 7.950273 31 C 6.473844 9.974732 12.057091 1.148864 9.280182 32 H 3.328273 4.934924 5.914636 10.930643 2.141135 33 H 3.032950 2.720093 4.205043 9.477133 2.159149 34 H 3.994373 3.302243 3.914637 11.055332 2.200458 35 H 2.746818 5.335221 7.093023 9.254125 2.808905 36 H 4.029863 5.490550 6.787608 11.008503 2.767790 37 H 3.213779 6.408930 7.849386 10.071210 3.494163 38 H 3.795778 2.055493 4.153792 9.727300 1.936712 39 H 5.211890 3.579691 4.910124 11.435010 2.723653 40 H 7.582833 5.777209 5.184180 15.041181 4.715455 41 H 7.523576 5.206538 5.608181 13.899282 4.717704 42 H 6.399983 3.226225 2.154567 13.063727 3.916033 43 H 3.358243 7.318664 8.670022 7.718076 5.768966 44 H 7.265576 2.101874 2.150596 12.350957 4.911426 45 H 4.093461 8.452913 10.123411 5.627289 7.097716 46 H 2.465327 5.942236 8.101636 5.644243 4.805247 47 H 5.843046 9.912285 11.767742 3.480505 8.899491 48 H 4.859124 7.900656 10.102664 3.480852 7.223515 11 12 13 14 15 11 C 0.000000 12 C 2.543511 0.000000 13 C 2.521017 2.530135 0.000000 14 C 1.530743 3.901742 3.061142 0.000000 15 C 1.507397 2.888053 3.860946 2.489327 0.000000 16 C 3.167976 3.064791 1.393498 3.844684 4.493402 17 C 3.547346 3.661221 1.395460 3.582423 4.887874 18 C 3.670652 4.421899 5.879485 4.268535 2.216303 19 C 4.441607 4.372738 2.449505 4.858027 5.828561 20 C 4.721845 4.816681 2.436655 4.642938 6.143846 21 C 4.798260 2.528266 3.431078 6.003414 5.392693 22 C 3.914215 4.502010 6.160364 4.777517 2.434867 23 C 5.056659 5.074814 2.789210 5.164352 6.512047 24 C 4.938930 5.569363 7.018416 5.309082 3.584808 25 C 5.598620 3.473302 4.011847 6.515775 6.179122 26 C 6.159513 6.711820 8.315218 6.569507 4.720816 27 C 5.221366 5.824344 7.023311 5.355061 4.125273 28 C 7.353723 7.851574 9.420096 7.641851 5.971395 29 C 6.584623 7.105381 8.297089 6.621862 5.511002 30 C 7.535343 8.022384 9.411521 7.663690 6.300484 31 C 8.918933 9.360250 10.719821 8.975022 7.720450 32 H 1.095120 2.808332 2.642202 2.159863 2.117414 33 H 2.859003 1.092783 3.454918 4.187420 2.640774 34 H 2.721653 1.089931 2.897442 4.203998 3.030913 35 H 2.159675 4.169516 3.512682 1.090449 2.734977 36 H 2.170110 4.239556 2.692032 1.092362 3.443184 37 H 2.162454 4.697569 4.010627 1.092029 2.723106 38 H 3.226719 2.447736 2.689213 3.764224 3.747752 39 H 3.732415 3.916867 2.133009 3.573385 4.906640 40 H 5.160274 5.044473 3.426019 5.650814 6.479251 41 H 5.602664 5.736287 3.423530 5.338521 6.998183 42 H 4.941827 2.861251 3.750528 6.230244 5.527129 43 H 4.949121 5.359459 7.156823 5.826547 3.494473 44 H 6.458325 4.456365 4.799585 7.243065 7.037040 45 H 6.335951 6.879908 8.581721 6.867313 4.840754 46 H 4.574469 5.218069 6.172148 4.608055 3.723421 47 H 8.291952 8.758454 10.407919 8.612767 6.867224 48 H 7.055425 7.544689 8.548739 6.959522 6.148378 16 17 18 19 20 16 C 0.000000 17 C 2.373095 0.000000 18 C 6.633087 6.766959 0.000000 19 C 1.383834 2.789406 7.990436 0.000000 20 C 2.755850 1.392026 8.106214 2.427810 0.000000 21 C 3.400917 4.186431 6.866791 4.128523 4.806298 22 C 6.649922 7.245606 1.368316 8.005465 8.519700 23 C 2.362506 2.386245 8.616490 1.386724 1.385422 24 C 7.909409 7.744900 1.475061 9.256707 9.115988 25 C 4.534436 4.157224 7.381366 5.131885 4.790124 26 C 9.123828 9.105216 2.508336 10.485546 10.472424 27 C 8.097570 7.514784 2.483843 9.393507 8.886835 28 C 10.319421 10.099001 3.779046 11.672504 11.477568 29 C 9.420711 8.685792 3.763270 10.698314 10.045197 30 C 10.452034 9.911451 4.266837 11.768807 11.284115 31 C 11.805782 11.136809 5.704682 13.107087 12.498098 32 H 2.765908 3.844058 4.315289 3.985015 4.808636 33 H 4.122919 4.470921 3.655816 5.449147 5.722608 34 H 2.941909 4.210333 4.676542 4.230064 5.210246 35 H 4.555799 3.776710 4.066901 5.572842 4.937024 36 H 3.386870 2.955560 5.333871 4.162026 3.801743 37 H 4.577456 4.587660 4.290508 5.534816 5.538945 38 H 3.965061 2.857019 4.913312 5.015952 4.171075 39 H 3.354538 1.083655 6.546011 3.873019 2.148841 40 H 2.153662 3.872016 8.655211 1.082655 3.413031 41 H 3.838872 2.167469 8.869372 3.400130 1.083191 42 H 3.332548 4.692996 7.091939 3.994740 5.204026 43 H 7.565198 8.280474 2.213374 8.912200 9.542968 44 H 5.409159 4.677417 8.122242 5.879154 5.193885 45 H 9.247209 9.497076 2.735792 10.612451 10.839296 46 H 7.328675 6.549630 2.671906 8.579489 7.910444 47 H 11.255538 11.132441 4.655715 12.617664 12.509805 48 H 9.760261 8.769814 4.633410 10.982021 10.094153 21 22 23 24 25 21 C 0.000000 22 C 6.832873 0.000000 23 C 4.757230 8.824401 0.000000 24 C 7.931367 2.537229 9.767517 0.000000 25 C 2.090774 7.697214 5.220923 8.159491 0.000000 26 C 9.010599 3.023527 11.071112 1.401224 9.319315 27 C 8.101850 3.767144 9.712570 1.400753 7.982970 28 C 10.087272 4.405486 12.173341 2.421828 10.193567 29 C 9.282004 4.948633 10.947009 2.421694 8.983485 30 C 10.209264 5.204316 12.116783 2.791923 10.040311 31 C 11.471535 6.618038 13.393489 4.229784 11.159074 32 H 4.771060 4.231461 4.836827 5.696849 5.925858 33 H 3.246648 3.812807 6.102444 4.688311 3.887910 34 H 2.643423 4.439311 5.188770 5.967867 4.134340 35 H 6.320349 4.867057 5.699327 4.856764 6.509748 36 H 5.985347 5.799252 4.305439 6.371538 6.460923 37 H 6.875963 4.680784 5.931574 5.329165 7.535882 38 H 3.771089 5.616863 5.061986 5.617602 3.252423 39 H 4.681821 7.215151 3.372759 7.352689 4.242461 40 H 4.580072 8.522134 2.162815 9.985406 5.829672 41 H 5.643574 9.387503 2.141176 9.780700 5.305405 42 H 1.081180 6.857164 4.880717 8.270806 3.151689 43 H 7.551826 1.079867 9.794733 2.942232 8.482151 44 H 3.134987 8.546730 5.755280 8.771703 1.080450 45 H 9.151743 2.727540 11.316488 2.161799 9.682096 46 H 7.460737 4.030400 8.801309 2.146218 7.227164 47 H 10.959441 5.069758 13.168203 3.406366 11.127392 48 H 9.614660 5.891003 11.098803 3.406495 9.092112 26 27 28 29 30 26 C 0.000000 27 C 2.416407 0.000000 28 C 1.385709 2.791314 0.000000 29 C 2.790471 1.386779 2.428156 0.000000 30 C 2.407528 2.408028 1.400186 1.399139 0.000000 31 C 3.721544 3.722676 2.455471 2.455474 1.437861 32 H 6.806860 6.149286 8.076185 7.528238 8.390541 33 H 5.784814 4.971422 6.884672 6.214874 7.068795 34 H 6.996134 6.438155 8.228865 7.758995 8.564228 35 H 6.180302 4.649322 7.118867 5.832596 6.969091 36 H 7.650773 6.338802 8.706222 7.573601 8.671761 37 H 6.464942 5.524754 7.556310 6.765391 7.686379 38 H 6.953571 5.264315 7.815919 6.353228 7.553993 39 H 8.742910 6.943489 9.628714 8.022511 9.308131 40 H 11.156094 10.228930 12.391469 11.560619 12.576054 41 H 11.161751 9.421008 12.093148 10.500301 11.791988 42 H 9.280828 8.602117 10.437249 9.837187 10.689211 43 H 2.916739 4.305335 4.248083 5.303787 5.278819 44 H 9.937778 8.451627 10.711055 9.343120 10.438218 45 H 1.084562 3.403864 2.134033 3.874911 3.386266 46 H 3.394084 1.083581 3.874808 2.149070 3.394969 47 H 2.149449 3.875389 1.084110 3.408711 2.156475 48 H 3.874648 2.150666 3.408604 1.084207 2.155027 31 32 33 34 35 31 C 0.000000 32 H 9.799450 0.000000 33 H 8.394382 3.330940 0.000000 34 H 9.942894 2.564056 1.782806 0.000000 35 H 8.217143 3.061719 4.263960 4.697565 0.000000 36 H 9.955361 2.504265 4.745694 4.523488 1.777707 37 H 8.998215 2.488898 4.908038 4.832402 1.774789 38 H 8.734221 4.038601 2.563226 3.505267 3.447554 39 H 10.464770 4.297378 4.512831 4.670194 3.443926 40 H 13.940846 4.520664 6.127622 4.696540 6.459617 41 H 12.941827 5.782555 6.577442 6.217861 5.488037 42 H 11.998265 4.679184 3.638084 2.535564 6.706027 43 H 6.620948 5.167908 4.627619 5.200935 5.929703 44 H 11.468785 6.866107 4.777262 5.186090 7.124083 45 H 4.587336 6.828921 5.986786 6.998074 6.639231 46 H 4.601621 5.586615 4.471656 5.940344 3.803209 47 H 2.673529 8.952837 7.777942 9.067960 8.135506 48 H 2.673041 8.063563 6.703176 8.300855 6.058190 36 37 38 39 40 36 H 0.000000 37 H 1.774221 0.000000 38 H 3.960681 4.799381 0.000000 39 H 3.087621 4.627901 2.395531 0.000000 40 H 4.983057 6.205078 5.991262 4.955609 0.000000 41 H 4.457287 6.227556 4.731056 2.502839 4.297047 42 H 6.206396 6.992220 4.581876 5.345845 4.209070 43 H 6.844003 5.658476 6.594581 8.269930 9.362691 44 H 7.147483 8.297050 3.770058 4.604597 6.605488 45 H 7.954603 6.669782 7.472420 9.246952 11.195157 46 H 5.517394 4.928572 4.346935 5.921760 9.466447 47 H 9.688783 8.464861 8.848984 10.688275 13.299563 48 H 7.825592 7.185105 6.448094 8.001294 11.900880 41 42 43 44 45 41 H 0.000000 42 H 6.127395 0.000000 43 H 10.429654 7.507782 0.000000 44 H 5.509857 4.167956 9.334821 0.000000 45 H 11.600337 9.300350 2.266244 10.379695 0.000000 46 H 8.398810 8.027482 4.774336 7.664823 4.294823 47 H 13.146440 11.262936 4.704389 11.655006 2.461856 48 H 10.444540 10.259949 6.323962 9.337720 4.959055 46 47 48 46 H 0.000000 47 H 4.958901 0.000000 48 H 2.485692 4.301024 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2894017 0.0617724 0.0598755 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3108.2373391090 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : TetraHydroFuran, Eps= 7.425700 Eps(inf)= 1.974025 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-44069.chk" B after Tr= -0.000429 -0.000142 0.000225 Rot= 1.000000 0.000005 0.000012 0.000010 Ang= 0.00 deg. ExpMin= 1.17D-01 ExpMax= 2.19D+04 ExpMxC= 3.30D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 1009 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 1009 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= 41381388. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 1120. Iteration 1 A*A^-1 deviation from orthogonality is 2.66D-15 for 3498 808. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 1310. Iteration 1 A^-1*A deviation from orthogonality is 2.05D-15 for 2538 2080. Error on total polarization charges = 0.00945 SCF Done: E(RM062X) = -1794.87981425 A.U. after 10 cycles NFock= 10 Conv=0.79D-08 -V/T= 2.0070 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000019773 -0.000012196 -0.000005888 2 9 -0.000000008 -0.000003775 -0.000000774 3 9 -0.000001960 0.000001221 -0.000000113 4 8 0.000001981 0.000003822 0.000000771 5 7 0.000016194 0.000016649 0.000022516 6 7 -0.000001754 -0.000003097 0.000004300 7 7 -0.000004841 -0.000002684 0.000001817 8 7 -0.000002062 -0.000000999 0.000003052 9 7 0.020417583 0.005856622 -0.009560016 10 6 0.000004217 -0.000003798 -0.000003985 11 6 0.000003463 -0.000000400 -0.000001637 12 6 -0.000000051 -0.000011309 -0.000005976 13 6 -0.000003652 0.000015144 0.000007592 14 6 0.000005450 0.000001839 -0.000001741 15 6 -0.000014034 -0.000013750 0.000019988 16 6 -0.000000364 0.000004613 0.000001155 17 6 0.000001574 -0.000009135 -0.000001123 18 6 -0.000005048 -0.000012475 0.000021688 19 6 -0.000000279 -0.000001073 -0.000000247 20 6 -0.000001053 0.000002331 0.000000740 21 6 -0.000007161 -0.000011518 -0.000006088 22 6 0.000003590 0.000016399 -0.000015214 23 6 0.000001456 0.000000437 0.000000355 24 6 0.000056259 0.000016598 -0.000028630 25 6 -0.000001635 -0.000000702 0.000004229 26 6 -0.000093508 -0.000023460 -0.000001682 27 6 -0.000059822 -0.000017475 0.000068009 28 6 0.000006984 0.000079431 -0.000239085 29 6 0.000211541 -0.000012941 0.000138658 30 6 -0.000510727 -0.000144717 0.000234047 31 6 -0.019979867 -0.005725948 0.009353498 32 1 -0.000011649 0.000000432 -0.000010748 33 1 -0.000000741 0.000000539 -0.000000652 34 1 0.000005300 -0.000004193 0.000001353 35 1 -0.000003083 0.000003598 -0.000003608 36 1 -0.000001210 -0.000002208 -0.000001265 37 1 0.000003569 0.000001817 -0.000004111 38 1 -0.000006132 -0.000001704 -0.000002611 39 1 -0.000000320 0.000003568 0.000001072 40 1 0.000000069 -0.000000852 -0.000000092 41 1 -0.000000578 0.000002548 0.000000529 42 1 0.000003540 0.000000525 0.000006031 43 1 0.000000447 -0.000003617 -0.000004934 44 1 -0.000000445 0.000001153 0.000005857 45 1 -0.000010246 -0.000007580 0.000003374 46 1 -0.000007783 -0.000001349 0.000004933 47 1 0.000005986 -0.000001853 0.000000836 48 1 0.000000583 0.000005522 -0.000006178 ------------------------------------------------------------------- Cartesian Forces: Max 0.020417583 RMS 0.002716376 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.023292578 RMS 0.001445020 Search for a local minimum. Step number 170 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 63 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Use linear search instead of GDIIS. Skip linear search -- no minimum in search direction. Steepest descent instead of Quadratic search. Steepest descent step scaled to max of 0.05000. Iteration 1 RMS(Cart)= 0.00313705 RMS(Int)= 0.00000013 Iteration 2 RMS(Cart)= 0.00000035 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29789 -0.00001 0.00000 -0.00003 -0.00003 3.29786 R2 3.24211 0.00002 0.00000 0.00005 0.00005 3.24216 R3 2.55464 -0.00000 0.00000 -0.00000 -0.00000 2.55464 R4 2.53213 0.00000 0.00000 0.00000 0.00000 2.53214 R5 2.65868 0.00000 0.00000 0.00000 0.00000 2.65868 R6 1.83934 -0.00000 0.00000 -0.00000 -0.00000 1.83934 R7 2.54913 -0.00000 0.00000 -0.00000 -0.00000 2.54913 R8 2.74124 0.00000 0.00000 0.00001 0.00001 2.74125 R9 2.53556 -0.00000 0.00000 -0.00000 -0.00000 2.53556 R10 2.44879 0.00001 0.00000 0.00003 0.00003 2.44882 R11 2.60880 0.00001 0.00000 0.00002 0.00002 2.60882 R12 2.49834 0.00000 0.00000 0.00000 0.00000 2.49834 R13 2.49886 0.00000 0.00000 0.00000 0.00000 2.49887 R14 2.56131 -0.00000 0.00000 -0.00000 -0.00000 2.56131 R15 2.17104 0.02329 0.00000 0.05000 0.05000 2.22104 R16 2.93984 0.00000 0.00000 0.00000 0.00000 2.93984 R17 2.92472 -0.00000 0.00000 -0.00000 -0.00000 2.92472 R18 2.89469 0.00000 0.00000 0.00000 0.00000 2.89469 R19 2.89268 -0.00000 0.00000 -0.00000 -0.00000 2.89268 R20 2.84857 0.00000 0.00000 0.00001 0.00001 2.84857 R21 2.06948 0.00000 0.00000 0.00000 0.00000 2.06948 R22 2.06506 -0.00000 0.00000 -0.00000 -0.00000 2.06506 R23 2.05967 -0.00000 0.00000 -0.00000 -0.00000 2.05967 R24 2.63333 0.00000 0.00000 0.00000 0.00000 2.63333 R25 2.63704 -0.00000 0.00000 -0.00000 -0.00000 2.63704 R26 2.06065 -0.00000 0.00000 -0.00000 -0.00000 2.06065 R27 2.06426 0.00000 0.00000 0.00000 0.00000 2.06427 R28 2.06364 0.00000 0.00000 0.00000 0.00000 2.06364 R29 2.61507 0.00000 0.00000 0.00000 0.00000 2.61507 R30 2.63055 0.00000 0.00000 0.00000 0.00000 2.63055 R31 2.04781 0.00000 0.00000 0.00000 0.00000 2.04781 R32 2.58574 -0.00001 0.00000 -0.00002 -0.00002 2.58573 R33 2.78746 0.00004 0.00000 0.00010 0.00010 2.78756 R34 2.62053 -0.00000 0.00000 -0.00000 -0.00000 2.62053 R35 2.04592 0.00000 0.00000 0.00000 0.00000 2.04592 R36 2.61807 -0.00000 0.00000 -0.00000 -0.00000 2.61807 R37 2.04693 0.00000 0.00000 0.00000 0.00000 2.04693 R38 2.04313 -0.00000 0.00000 -0.00000 -0.00000 2.04313 R39 2.04065 -0.00000 0.00000 -0.00001 -0.00001 2.04065 R40 2.64793 -0.00007 0.00000 -0.00015 -0.00015 2.64778 R41 2.64704 -0.00007 0.00000 -0.00015 -0.00015 2.64689 R42 2.04175 0.00000 0.00000 0.00000 0.00000 2.04175 R43 2.61861 0.00009 0.00000 0.00019 0.00019 2.61880 R44 2.04953 0.00001 0.00000 0.00002 0.00002 2.04954 R45 2.62063 0.00009 0.00000 0.00019 0.00019 2.62082 R46 2.04767 0.00000 0.00000 0.00001 0.00001 2.04768 R47 2.64597 -0.00017 0.00000 -0.00037 -0.00037 2.64560 R48 2.04867 0.00001 0.00000 0.00001 0.00001 2.04868 R49 2.64399 -0.00018 0.00000 -0.00038 -0.00038 2.64361 R50 2.04885 0.00001 0.00000 0.00001 0.00001 2.04887 R51 2.71716 0.00050 0.00000 0.00107 0.00107 2.71824 A1 1.56070 -0.00000 0.00000 -0.00001 -0.00001 1.56069 A2 1.87642 -0.00000 0.00000 -0.00000 -0.00000 1.87642 A3 2.09761 0.00000 0.00000 0.00000 0.00000 2.09761 A4 1.91306 -0.00000 0.00000 -0.00000 -0.00000 1.91306 A5 2.26403 -0.00000 0.00000 -0.00000 -0.00000 2.26403 A6 1.95075 0.00001 0.00000 0.00003 0.00003 1.95078 A7 1.79293 0.00000 0.00000 0.00000 0.00000 1.79293 A8 1.79177 -0.00000 0.00000 -0.00000 -0.00000 1.79177 A9 1.87139 0.00000 0.00000 0.00000 0.00000 1.87140 A10 1.90145 0.00000 0.00000 0.00000 0.00000 1.90145 A11 1.92968 -0.00000 0.00000 -0.00000 -0.00000 1.92967 A12 1.92139 -0.00000 0.00000 -0.00000 -0.00000 1.92139 A13 1.91069 0.00000 0.00000 0.00000 0.00000 1.91069 A14 1.92843 0.00000 0.00000 0.00000 0.00000 1.92843 A15 1.94036 -0.00000 0.00000 -0.00000 -0.00000 1.94036 A16 1.94836 0.00000 0.00000 0.00000 0.00000 1.94836 A17 1.85793 -0.00000 0.00000 -0.00000 -0.00000 1.85793 A18 1.92054 0.00000 0.00000 0.00000 0.00000 1.92054 A19 1.91221 -0.00000 0.00000 -0.00000 -0.00000 1.91221 A20 1.88230 -0.00000 0.00000 -0.00000 -0.00000 1.88230 A21 1.92776 0.00000 0.00000 0.00000 0.00000 1.92777 A22 1.89946 0.00000 0.00000 0.00000 0.00000 1.89946 A23 1.87787 -0.00000 0.00000 -0.00000 -0.00000 1.87787 A24 1.89340 -0.00000 0.00000 -0.00000 -0.00000 1.89339 A25 1.95313 -0.00000 0.00000 -0.00000 -0.00000 1.95313 A26 1.91163 -0.00000 0.00000 -0.00000 -0.00000 1.91163 A27 2.13272 0.00000 0.00000 0.00000 0.00000 2.13272 A28 2.11511 -0.00000 0.00000 -0.00000 -0.00000 2.11511 A29 2.03535 -0.00000 0.00000 -0.00000 -0.00000 2.03535 A30 1.91672 -0.00000 0.00000 -0.00000 -0.00000 1.91672 A31 1.92915 0.00000 0.00000 0.00000 0.00000 1.92916 A32 1.91892 -0.00000 0.00000 -0.00000 -0.00000 1.91892 A33 1.90343 -0.00000 0.00000 -0.00000 -0.00000 1.90343 A34 1.89925 0.00000 0.00000 0.00000 0.00000 1.89926 A35 1.89592 -0.00000 0.00000 -0.00000 -0.00000 1.89592 A36 1.98865 -0.00000 0.00000 -0.00001 -0.00001 1.98865 A37 2.11414 0.00000 0.00000 0.00000 0.00000 2.11414 A38 2.18039 0.00000 0.00000 0.00001 0.00001 2.18040 A39 2.07460 0.00000 0.00000 0.00000 0.00000 2.07460 A40 2.04853 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2.10987 A59 2.25185 -0.00001 0.00000 -0.00002 -0.00002 2.25183 A60 2.06681 0.00000 0.00000 0.00000 0.00000 2.06681 A61 2.08225 0.00000 0.00000 0.00000 0.00000 2.08225 A62 2.13413 -0.00000 0.00000 -0.00000 -0.00000 2.13413 A63 2.11848 0.00002 0.00000 0.00004 0.00004 2.11853 A64 2.08474 0.00003 0.00000 0.00007 0.00007 2.08481 A65 2.07996 -0.00005 0.00000 -0.00011 -0.00011 2.07985 A66 2.00136 -0.00000 0.00000 -0.00000 -0.00000 2.00136 A67 2.12466 0.00000 0.00000 0.00000 0.00000 2.12467 A68 2.15715 -0.00000 0.00000 -0.00000 -0.00000 2.15715 A69 2.10631 -0.00001 0.00000 -0.00001 -0.00001 2.10630 A70 2.09971 -0.00001 0.00000 -0.00002 -0.00002 2.09969 A71 2.07710 0.00001 0.00000 0.00003 0.00003 2.07713 A72 2.10537 -0.00001 0.00000 -0.00001 -0.00001 2.10535 A73 2.07629 -0.00001 0.00000 -0.00001 -0.00001 2.07628 A74 2.10152 0.00001 0.00000 0.00003 0.00003 2.10155 A75 2.08704 0.00005 0.00000 0.00011 0.00011 2.08715 A76 2.10302 -0.00003 0.00000 -0.00005 -0.00005 2.10297 A77 2.09311 -0.00003 0.00000 -0.00006 -0.00006 2.09305 A78 2.08773 0.00005 0.00000 0.00011 0.00011 2.08784 A79 2.10331 -0.00003 0.00000 -0.00005 -0.00005 2.10325 A80 2.09215 -0.00003 0.00000 -0.00006 -0.00006 2.09209 A81 2.09994 -0.00004 0.00000 -0.00009 -0.00009 2.09985 A82 2.09099 0.00002 0.00000 0.00005 0.00005 2.09103 A83 2.09226 0.00002 0.00000 0.00004 0.00004 2.09230 A84 3.14138 0.00000 0.00000 0.00000 0.00000 3.14138 A85 3.14155 0.00000 0.00000 0.00000 0.00000 3.14155 D1 0.00635 0.00000 0.00000 0.00000 0.00000 0.00635 D2 -3.13707 0.00000 0.00000 0.00000 0.00000 -3.13707 D3 -0.00627 -0.00000 0.00000 -0.00000 -0.00000 -0.00627 D4 3.12704 -0.00000 0.00000 -0.00000 -0.00000 3.12704 D5 -2.89443 -0.00000 0.00000 -0.00001 -0.00001 -2.89444 D6 -0.81546 -0.00001 0.00000 -0.00001 -0.00001 -0.81547 D7 1.30694 -0.00000 0.00000 -0.00001 -0.00001 1.30693 D8 3.02944 -0.00001 0.00000 -0.00001 -0.00001 3.02943 D9 0.01425 0.00000 0.00000 0.00000 0.00000 0.01425 D10 -1.02128 0.00000 0.00000 0.00001 0.00001 -1.02127 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1.25940 D48 -3.04167 0.00000 0.00000 0.00001 0.00001 -3.04166 D49 0.10140 0.00001 0.00000 0.00001 0.00001 0.10142 D50 1.18361 0.00000 0.00000 0.00001 0.00001 1.18362 D51 -1.95651 0.00001 0.00000 0.00001 0.00001 -1.95650 D52 -0.93527 0.00000 0.00000 0.00001 0.00001 -0.93526 D53 2.20780 0.00001 0.00000 0.00001 0.00001 2.20782 D54 1.10742 -0.00000 0.00000 -0.00000 -0.00000 1.10742 D55 -0.99348 -0.00000 0.00000 -0.00000 -0.00000 -0.99348 D56 -3.08647 -0.00000 0.00000 -0.00000 -0.00000 -3.08647 D57 -1.06031 -0.00000 0.00000 -0.00001 -0.00001 -1.06032 D58 3.12197 -0.00000 0.00000 -0.00001 -0.00001 3.12196 D59 1.02898 -0.00000 0.00000 -0.00001 -0.00001 1.02898 D60 -3.12702 -0.00000 0.00000 -0.00001 -0.00001 -3.12702 D61 1.05526 -0.00000 0.00000 -0.00001 -0.00001 1.05526 D62 -1.03772 -0.00000 0.00000 -0.00001 -0.00001 -1.03773 D63 1.85902 0.00000 0.00000 0.00001 0.00001 1.85903 D64 -1.28461 0.00001 0.00000 0.00001 0.00001 -1.28460 D65 -2.26106 0.00000 0.00000 0.00001 0.00001 -2.26105 D66 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0.00000 -0.00739 D85 0.00530 0.00000 0.00000 0.00000 0.00000 0.00530 D86 -3.12714 0.00000 0.00000 0.00000 0.00000 -3.12714 D87 3.13936 -0.00000 0.00000 -0.00000 -0.00000 3.13936 D88 0.00692 -0.00000 0.00000 -0.00000 -0.00000 0.00692 D89 -2.96462 0.00001 0.00000 0.00002 0.00002 -2.96460 D90 0.17703 0.00001 0.00000 0.00003 0.00003 0.17706 D91 0.18478 0.00001 0.00000 0.00003 0.00003 0.18481 D92 -2.95675 0.00001 0.00000 0.00003 0.00003 -2.95672 D93 3.14090 -0.00000 0.00000 -0.00000 -0.00000 3.14090 D94 -0.00130 0.00000 0.00000 0.00000 0.00000 -0.00130 D95 -0.00253 0.00000 0.00000 0.00000 0.00000 -0.00253 D96 3.13845 0.00000 0.00000 0.00000 0.00000 3.13845 D97 3.14017 -0.00000 0.00000 -0.00000 -0.00000 3.14017 D98 -0.00080 -0.00000 0.00000 -0.00000 -0.00000 -0.00080 D99 -0.00171 -0.00000 0.00000 -0.00000 -0.00000 -0.00171 D100 3.14050 -0.00000 0.00000 -0.00000 -0.00000 3.14050 D101 -3.13363 0.00000 0.00000 0.00000 0.00000 -3.13362 D102 0.02083 0.00000 0.00000 0.00000 0.00000 0.02084 D103 0.00791 0.00000 0.00000 0.00000 0.00000 0.00791 D104 -3.12082 0.00000 0.00000 0.00000 0.00000 -3.12082 D105 3.13523 -0.00000 0.00000 -0.00000 -0.00000 3.13522 D106 -0.00369 -0.00000 0.00000 -0.00000 -0.00000 -0.00369 D107 -0.00631 -0.00000 0.00000 -0.00000 -0.00000 -0.00631 D108 3.13796 0.00000 0.00000 0.00000 0.00000 3.13796 D109 -0.00424 -0.00000 0.00000 -0.00000 -0.00000 -0.00424 D110 -3.13945 0.00000 0.00000 0.00000 0.00000 -3.13945 D111 3.12466 -0.00000 0.00000 -0.00000 -0.00000 3.12465 D112 -0.01056 -0.00000 0.00000 -0.00000 -0.00000 -0.01056 D113 0.00108 0.00000 0.00000 0.00000 0.00000 0.00108 D114 -3.13895 0.00000 0.00000 0.00000 0.00000 -3.13895 D115 3.13995 -0.00000 0.00000 -0.00000 -0.00000 3.13995 D116 -0.00007 -0.00000 0.00000 -0.00000 -0.00000 -0.00007 D117 -0.00110 -0.00000 0.00000 -0.00000 -0.00000 -0.00110 D118 -3.13965 0.00000 0.00000 0.00000 0.00000 -3.13965 D119 3.13415 -0.00000 0.00000 -0.00000 -0.00000 3.13415 D120 -0.00440 -0.00000 0.00000 -0.00000 -0.00000 -0.00440 D121 0.00268 0.00000 0.00000 0.00000 0.00000 0.00268 D122 3.14122 -0.00000 0.00000 -0.00000 -0.00000 3.14122 D123 -3.14048 0.00000 0.00000 0.00000 0.00000 -3.14048 D124 -0.00194 -0.00000 0.00000 -0.00000 -0.00000 -0.00194 Item Value Threshold Converged? Maximum Force 0.023293 0.000002 NO RMS Force 0.001445 0.000001 NO Maximum Displacement 0.044395 0.000006 NO RMS Displacement 0.003137 0.000004 NO Predicted change in Energy=-7.324884D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.754289 -1.551211 2.613234 2 9 0 -3.555966 -0.923137 1.740969 3 9 0 -6.939315 -0.985852 -1.490570 4 8 0 -0.784127 0.306667 -1.222249 5 7 0 -2.202373 2.003456 0.786482 6 7 0 1.568271 -1.038774 0.239410 7 7 0 -1.992494 2.743306 -0.321769 8 7 0 -3.827598 3.466177 0.769379 9 7 0 8.709907 0.783842 -1.739376 10 6 0 -1.506817 -0.180007 -0.117588 11 6 0 -0.868011 -1.539223 0.288178 12 6 0 -1.386856 0.832398 1.046887 13 6 0 -2.976715 -0.397451 -0.489805 14 6 0 -0.780933 -2.488652 -0.909393 15 6 0 0.497343 -1.351318 0.898714 16 6 0 -3.935118 -0.763504 0.453227 17 6 0 -3.420824 -0.237857 -1.803047 18 6 0 2.667260 -0.933090 1.068215 19 6 0 -5.270584 -0.967312 0.153241 20 6 0 -4.752614 -0.433384 -2.157794 21 6 0 -3.305496 2.437164 1.415236 22 6 0 2.412988 -1.173182 2.391078 23 6 0 -5.652732 -0.794822 -1.168581 24 6 0 3.972078 -0.574668 0.480900 25 6 0 -2.990897 3.609248 -0.287285 26 6 0 5.155255 -0.656580 1.226945 27 6 0 4.032910 -0.142964 -0.850199 28 6 0 6.372171 -0.307242 0.663433 29 6 0 5.245645 0.207306 -1.424667 30 6 0 6.418705 0.126984 -0.666701 31 6 0 7.679564 0.488482 -1.257150 32 1 0 -1.520943 -1.972728 1.053058 33 1 0 -0.342122 1.141683 1.130826 34 1 0 -1.717340 0.404610 1.993316 35 1 0 -0.119822 -2.067770 -1.667594 36 1 0 -1.769736 -2.646255 -1.346068 37 1 0 -0.382249 -3.454193 -0.591100 38 1 0 -1.022282 1.243238 -1.338429 39 1 0 -2.694874 0.038303 -2.558719 40 1 0 -5.981036 -1.247117 0.920776 41 1 0 -5.094622 -0.310499 -3.178202 42 1 0 -3.674667 1.982163 2.323881 43 1 0 3.091693 -1.142051 3.230421 44 1 0 -3.111816 4.367732 -1.047188 45 1 0 5.132014 -1.006854 2.253132 46 1 0 3.116316 -0.084107 -1.425131 47 1 0 7.286012 -0.373691 1.242907 48 1 0 5.290156 0.543553 -2.454461 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.442254 0.000000 3 F 8.737984 4.679084 0.000000 4 O 4.530934 4.239832 6.295152 0.000000 5 N 4.971371 3.362767 6.046449 2.987560 0.000000 6 N 2.561288 5.340960 8.681857 3.079031 4.875675 7 N 5.882341 4.487999 6.304264 2.865000 1.348944 8 N 7.040431 4.503759 5.883087 4.817863 2.186596 9 N 9.364269 12.863834 15.750932 9.520073 11.266999 10 C 3.801340 2.864523 5.660963 1.406915 2.463463 11 C 2.835117 3.116933 6.350661 2.386574 3.818299 12 C 3.566446 2.875533 6.369813 2.405963 1.450605 13 C 4.988026 2.363944 4.129157 2.416547 2.827166 14 C 3.955326 4.144402 6.365677 2.812774 5.007546 15 C 1.745153 4.161977 7.819598 2.981537 4.307618 16 C 5.222705 1.351857 3.585106 3.725753 3.281696 17 C 6.217717 3.612191 3.610667 2.754270 3.635075 18 C 2.535472 6.259493 9.941652 4.323806 5.693505 19 C 6.533881 2.337252 2.342460 4.862437 4.317451 20 C 7.371446 4.107576 2.352035 4.143888 4.594636 21 C 5.815856 3.385329 5.776278 4.225239 1.341758 22 C 1.715675 6.009457 10.127578 5.046546 5.828148 23 C 7.478246 3.588645 1.339950 4.991941 4.853618 24 C 3.981790 7.640723 11.095686 5.128250 6.698055 25 C 7.004982 4.997562 6.176799 4.080568 2.086460 26 C 4.700071 8.730444 12.400481 6.496357 7.836101 27 C 4.972713 8.056914 11.023168 4.852260 6.794453 28 C 6.075342 10.005415 13.501699 7.425987 8.881287 29 C 6.290414 9.421652 12.243415 6.033987 7.974228 30 C 6.757212 10.314732 13.429588 7.226458 8.941804 31 C 8.191438 11.714032 14.694889 8.465716 10.204129 32 H 2.790789 2.390854 6.066524 3.303871 4.042950 33 H 3.263637 3.868404 7.410875 2.535662 2.078884 34 H 3.212240 2.281915 6.429608 3.349677 2.061070 35 H 4.399590 4.973488 6.907052 2.505511 5.189835 36 H 4.821400 3.961004 5.431607 3.115527 5.133688 37 H 3.896256 4.681589 7.063771 3.834569 5.915785 38 H 5.155656 4.538218 6.324813 0.973335 2.546721 39 H 6.416571 4.489228 4.495009 2.347153 3.910851 40 H 6.951366 2.580435 2.607900 5.832210 4.986237 41 H 8.324052 5.190475 2.589806 4.773574 5.425699 42 H 5.673104 2.965576 5.832416 4.872119 2.128779 43 H 2.451895 6.815994 11.087528 6.078407 6.625269 44 H 7.961115 5.997031 6.595998 4.684126 3.127177 45 H 4.426113 8.703467 12.638542 6.986011 8.062646 46 H 4.903055 7.432867 10.096194 3.925216 6.126793 47 H 6.777002 10.867311 14.498501 8.465637 9.792272 48 H 7.116436 9.899833 12.362367 6.202529 8.292949 6 7 8 9 10 6 N 0.000000 7 N 5.224759 0.000000 8 N 7.049174 2.254052 0.000000 9 N 7.631546 10.972260 13.064371 0.000000 10 C 3.212645 2.970410 4.412187 10.389448 0.000000 11 C 2.487628 4.469514 5.834787 10.062013 1.555695 12 C 3.589719 2.427259 3.601531 10.474266 1.547694 13 C 4.647574 3.295646 4.151767 11.812452 1.531806 14 C 2.990092 5.402460 6.896407 10.073437 2.546312 15 C 1.295859 4.945181 6.475346 8.886204 2.534067 16 C 5.514416 4.083151 4.242843 12.926656 2.561825 17 C 5.450153 3.622381 4.527992 12.173847 2.550989 18 C 1.380531 6.096003 7.850225 6.880697 4.404109 19 C 6.839771 4.973952 4.702942 14.216282 3.854756 20 C 6.787243 4.591363 4.962920 13.523911 3.842114 21 C 6.100681 2.198837 1.322343 12.532156 3.526241 22 C 2.315445 6.488967 7.943455 7.780860 4.758641 23 C 7.361034 5.160696 5.024233 14.460407 4.321018 24 C 2.460082 6.872361 8.789004 5.405756 5.525598 25 C 6.532039 1.322064 1.355388 12.124368 4.073051 26 C 3.740021 8.065238 9.894349 4.848651 6.813082 27 C 2.839748 6.701886 8.799801 4.850145 5.588082 28 C 4.877745 8.957906 10.875900 3.525473 7.918625 29 C 4.224329 7.748442 9.887255 3.525981 6.888702 30 C 5.070181 8.815462 10.871947 2.613752 7.950450 31 C 6.474575 9.975364 12.057705 1.175323 9.280898 32 H 3.328293 4.934925 5.914627 10.957493 2.141135 33 H 3.032922 2.720103 4.205052 9.502911 2.159147 34 H 3.994344 3.302246 3.914639 11.081709 2.200457 35 H 2.746844 5.335223 7.093025 9.279060 2.808901 36 H 4.029892 5.490554 6.787617 11.033729 2.767792 37 H 3.213801 6.408933 7.849385 10.096869 3.494161 38 H 3.795803 2.055508 4.153806 9.751272 1.936711 39 H 5.211912 3.579711 4.910155 11.458455 2.723649 40 H 7.582856 5.777185 5.184146 15.067349 4.715460 41 H 7.523602 5.206546 5.608210 13.922385 4.717704 42 H 6.399959 3.226222 2.154568 13.089068 3.916034 43 H 3.358218 7.318676 8.670010 7.744176 5.768967 44 H 7.265595 2.101874 2.150595 12.372410 4.911427 45 H 4.093454 8.452955 10.123447 5.652258 7.097751 46 H 2.465467 5.942357 8.101748 5.669246 4.805436 47 H 5.843107 9.912343 11.767801 3.501624 8.899567 48 H 4.859334 7.900903 10.102886 3.501969 7.223804 11 12 13 14 15 11 C 0.000000 12 C 2.543507 0.000000 13 C 2.521019 2.530139 0.000000 14 C 1.530743 3.901737 3.061150 0.000000 15 C 1.507400 2.888041 3.860949 2.489331 0.000000 16 C 3.167985 3.064796 1.393499 3.844705 4.493406 17 C 3.547341 3.661229 1.395460 3.582418 4.887877 18 C 3.670694 4.421907 5.879523 4.268576 2.216345 19 C 4.441615 4.372746 2.449507 4.858048 5.828566 20 C 4.721843 4.816691 2.436657 4.642939 6.143850 21 C 4.798255 2.528267 3.431081 6.003414 5.392678 22 C 3.914221 4.502001 6.160369 4.777520 2.434867 23 C 5.056662 5.074824 2.789212 5.164365 6.512052 24 C 4.939025 5.569412 7.018504 5.309177 3.584904 25 C 5.598621 3.473307 4.011839 6.515777 6.179129 26 C 6.159551 6.711832 8.315246 6.569533 4.720862 27 C 5.221538 5.824442 7.023495 5.355263 4.125415 28 C 7.353831 7.851644 9.420179 7.641939 5.971520 29 C 6.584906 7.105589 8.297404 6.622186 5.511241 30 C 7.535533 8.022516 9.411707 7.663892 6.300668 31 C 8.919678 9.360921 10.720541 8.975761 7.721199 32 H 1.095120 2.808335 2.642195 2.159863 2.117416 33 H 2.858999 1.092782 3.454918 4.187407 2.640764 34 H 2.721644 1.089931 2.897449 4.203992 3.030885 35 H 2.159674 4.169503 3.512690 1.090449 2.734983 36 H 2.170112 4.239559 2.692045 1.092363 3.443190 37 H 2.162453 4.697563 4.010634 1.092029 2.723106 38 H 3.226722 2.447741 2.689206 3.764216 3.747771 39 H 3.732404 3.916874 2.133008 3.573367 4.906643 40 H 5.160285 5.044480 3.426020 5.650841 6.479255 41 H 5.602659 5.736298 3.423531 5.338516 6.998186 42 H 4.941818 2.861250 3.750537 6.230244 5.527103 43 H 4.949121 5.359447 7.156821 5.826545 3.494468 44 H 6.458327 4.456369 4.799573 7.243067 7.037053 45 H 6.335990 6.879938 8.581758 6.867331 4.840794 46 H 4.574674 5.218181 6.172361 4.608293 3.723586 47 H 8.292047 8.758522 10.407998 8.612842 6.867332 48 H 7.055709 7.544889 8.549065 6.959858 6.148607 16 17 18 19 20 16 C 0.000000 17 C 2.373094 0.000000 18 C 6.633127 6.766998 0.000000 19 C 1.383835 2.789405 7.990477 0.000000 20 C 2.755850 1.392027 8.106255 2.427809 0.000000 21 C 3.400905 4.186452 6.866793 4.128518 4.806323 22 C 6.649928 7.245611 1.368308 8.005472 8.519705 23 C 2.362507 2.386246 8.616533 1.386724 1.385422 24 C 7.909499 7.744989 1.475111 9.256799 9.116080 25 C 4.534410 4.157234 7.381393 5.131856 4.790128 26 C 9.123867 9.105236 2.508340 10.485586 10.472447 27 C 8.097744 7.514990 2.483869 9.393691 8.887045 28 C 10.319524 10.099064 3.779140 11.672606 11.477633 29 C 9.421007 8.686141 3.763380 10.698626 10.045554 30 C 10.452217 9.911645 4.266969 11.768996 11.284313 31 C 11.806511 11.137513 5.705382 13.107818 12.498802 32 H 2.765910 3.844042 4.315336 3.985015 4.808622 33 H 4.122924 4.470923 3.655815 5.449154 5.722613 34 H 2.941921 4.210343 4.676535 4.230082 5.210262 35 H 4.555818 3.776711 4.066937 5.572863 4.937031 36 H 3.386900 2.955554 5.333914 4.162056 3.801744 37 H 4.577478 4.587654 4.290547 5.534839 5.538944 38 H 3.965054 2.857012 4.913355 5.015942 4.171066 39 H 3.354537 1.083655 6.546048 3.873019 2.148842 40 H 2.153663 3.872015 8.655252 1.082655 3.413030 41 H 3.838872 2.167470 8.869413 3.400129 1.083191 42 H 3.332547 4.693023 7.091927 3.994751 5.204061 43 H 7.565195 8.280474 2.213356 8.912197 9.542967 44 H 5.409127 4.677421 8.122276 5.879117 5.193879 45 H 9.247257 9.497105 2.735778 10.612501 10.839327 46 H 7.328883 6.549859 2.671927 8.579709 7.910679 47 H 11.255634 11.132503 4.655782 12.617760 12.509869 48 H 9.760570 8.770183 4.633497 10.982352 10.094535 21 22 23 24 25 21 C 0.000000 22 C 6.832856 0.000000 23 C 4.757243 8.824407 0.000000 24 C 7.931405 2.537274 9.767611 0.000000 25 C 2.090773 7.697223 5.220908 8.159551 0.000000 26 C 9.010605 3.023593 11.071144 1.401143 9.319333 27 C 8.101941 3.767143 9.712772 1.400676 7.983096 28 C 10.087329 4.405649 12.173426 2.421834 10.193616 29 C 9.282205 4.948697 10.947350 2.421702 8.983734 30 C 10.209381 5.204442 12.116979 2.792004 10.040454 31 C 11.472164 6.618725 13.394209 4.230433 11.159685 32 H 4.771053 4.231475 4.836819 5.696948 5.925854 33 H 3.246652 3.812803 6.102451 4.688345 3.887921 34 H 2.643423 4.439285 5.188789 5.967903 4.134343 35 H 6.320347 4.867055 5.699342 4.856854 6.509751 36 H 5.985357 5.799257 4.305457 6.371634 6.460927 37 H 6.875961 4.680784 5.931587 5.329260 7.535884 38 H 3.771099 5.616884 5.061976 5.617684 3.252438 39 H 4.681849 7.215154 3.372759 7.352773 4.242487 40 H 4.580058 8.522141 2.162814 9.985498 5.829634 41 H 5.643606 9.387507 2.141176 9.780790 5.305419 42 H 1.081179 6.857132 4.880746 8.270832 3.151688 43 H 7.551801 1.079864 9.794731 2.942255 8.482158 44 H 3.134986 8.546746 5.755255 8.771769 1.080450 45 H 9.151771 2.727600 11.316529 2.161722 9.682139 46 H 7.460841 4.030409 8.801541 2.146144 7.227283 47 H 10.959500 5.069896 13.168284 3.406347 11.127450 48 H 9.614860 5.891054 11.099168 3.406478 9.092358 26 27 28 29 30 26 C 0.000000 27 C 2.416193 0.000000 28 C 1.385809 2.791095 0.000000 29 C 2.790253 1.386878 2.427752 0.000000 30 C 2.407524 2.408020 1.399991 1.398939 0.000000 31 C 3.722101 3.723228 2.455829 2.455826 1.438429 32 H 6.806916 6.149447 8.076317 7.528505 8.390731 33 H 5.784820 4.971486 6.884734 6.215042 7.068910 34 H 6.996143 6.438228 8.228944 7.759169 8.564344 35 H 6.180312 4.649537 7.118927 5.832943 6.969294 36 H 7.650798 6.339011 8.706304 7.573940 8.671964 37 H 6.464973 5.524943 7.556411 6.765693 7.686580 38 H 6.953590 5.264493 7.815969 6.353543 7.554173 39 H 8.742920 6.943701 9.628758 8.022873 9.308325 40 H 11.156140 10.229106 12.391583 11.560918 12.576240 41 H 11.161768 9.421226 12.093200 10.500673 11.792188 42 H 9.280827 8.602190 10.437308 9.837362 10.689313 43 H 2.916828 4.305289 4.248278 5.303783 5.278921 44 H 9.937800 8.451763 10.711098 9.343383 10.438369 45 H 1.084570 3.403675 2.134149 3.874700 3.386235 46 H 3.393892 1.083584 3.874594 2.149178 3.394930 47 H 2.149512 3.875177 1.084117 3.408313 2.156270 48 H 3.874437 2.150728 3.408206 1.084214 2.154817 31 32 33 34 35 31 C 0.000000 32 H 9.800201 0.000000 33 H 8.395031 3.330949 0.000000 34 H 9.943560 2.564058 1.782804 0.000000 35 H 8.217865 3.061719 4.263937 4.697552 0.000000 36 H 9.956092 2.504265 4.745689 4.523495 1.777707 37 H 8.998952 2.488899 4.908025 4.832394 1.774789 38 H 8.734895 4.038602 2.563230 3.505270 3.447543 39 H 10.465454 4.297359 4.512830 4.670201 3.443914 40 H 13.941581 4.520668 6.127630 4.696557 6.459641 41 H 12.942512 5.782538 6.577447 6.217878 5.488039 42 H 11.998893 4.679175 3.638083 2.535561 6.706024 43 H 6.621593 5.167915 4.627615 5.200903 5.929699 44 H 11.469375 6.866101 4.777274 5.186093 7.124088 45 H 4.587824 6.828977 5.986815 6.998100 6.639234 46 H 4.602099 5.586812 4.471718 5.940442 3.803458 47 H 2.673670 8.952955 7.778003 9.068033 8.135557 48 H 2.673174 8.063834 6.703326 8.301025 6.058550 36 37 38 39 40 36 H 0.000000 37 H 1.774221 0.000000 38 H 3.960669 4.799375 0.000000 39 H 3.087597 4.627882 2.395525 0.000000 40 H 4.983093 6.205109 5.991253 4.955608 0.000000 41 H 4.457279 6.227549 4.731047 2.502840 4.297046 42 H 6.206411 6.992217 4.581885 5.345875 4.209073 43 H 6.844003 5.658471 6.594602 8.269930 9.362688 44 H 7.147484 8.297052 3.770072 4.604620 6.605440 45 H 7.954624 6.669799 7.472456 9.246970 11.195213 46 H 5.517641 4.928797 4.347109 5.921988 9.466662 47 H 9.688855 8.464945 8.849040 10.688320 13.299669 48 H 7.825950 7.185420 6.448408 8.001678 11.901197 41 42 43 44 45 41 H 0.000000 42 H 6.127437 0.000000 43 H 10.429654 7.507740 0.000000 44 H 5.509862 4.167955 9.334837 0.000000 45 H 11.600361 9.300369 2.266337 10.379742 0.000000 46 H 8.399048 8.027578 4.774307 7.664943 4.294662 47 H 13.146493 11.262994 4.704561 11.655062 2.461941 48 H 10.444941 10.260126 6.323953 9.337981 4.958851 46 47 48 46 H 0.000000 47 H 4.958694 0.000000 48 H 2.485771 4.300617 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2892564 0.0617253 0.0598279 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3107.3619381413 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : TetraHydroFuran, Eps= 7.425700 Eps(inf)= 1.974025 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-44069.chk" B after Tr= 0.000427 0.000146 -0.000219 Rot= 1.000000 -0.000006 -0.000012 -0.000010 Ang= -0.00 deg. ExpMin= 1.17D-01 ExpMax= 2.19D+04 ExpMxC= 3.30D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 1009 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 1009 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= 41425968. Iteration 1 A*A^-1 deviation from unit magnitude is 4.22D-15 for 3685. Iteration 1 A*A^-1 deviation from orthogonality is 1.83D-15 for 2472 892. Iteration 1 A^-1*A deviation from unit magnitude is 3.44D-15 for 3129. Iteration 1 A^-1*A deviation from orthogonality is 2.44D-15 for 2136 1083. Error on total polarization charges = 0.00946 SCF Done: E(RM062X) = -1794.87932455 A.U. after 10 cycles NFock= 10 Conv=0.84D-08 -V/T= 2.0070 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000038646 0.000001181 0.000002610 2 9 0.000002259 -0.000003934 -0.000000304 3 9 0.000002740 0.000001798 0.000001137 4 8 0.000005344 -0.000001931 0.000005684 5 7 0.000018339 0.000013419 0.000023281 6 7 0.000003062 0.000007672 -0.000011914 7 7 -0.000002704 -0.000003074 -0.000001046 8 7 0.000000183 -0.000004867 0.000005329 9 7 -0.035992568 -0.010314339 0.016846537 10 6 0.000002593 0.000003150 -0.000006054 11 6 -0.000000291 -0.000001160 -0.000004017 12 6 -0.000003306 -0.000007463 -0.000007031 13 6 -0.000004535 0.000011588 0.000009180 14 6 0.000010141 -0.000001690 -0.000002295 15 6 0.000018205 -0.000003618 -0.000014434 16 6 -0.000002396 0.000004673 0.000000527 17 6 0.000001860 -0.000008898 -0.000002600 18 6 0.000014551 -0.000002293 -0.000044005 19 6 0.000000928 -0.000000837 0.000000323 20 6 0.000000513 0.000002909 0.000000371 21 6 -0.000011035 -0.000009093 -0.000004316 22 6 -0.000013065 0.000002566 0.000028167 23 6 -0.000002576 -0.000000144 -0.000000234 24 6 -0.000100474 -0.000023221 0.000046415 25 6 -0.000000202 -0.000001339 0.000003503 26 6 0.000168636 0.000017531 -0.000007806 27 6 0.000101705 0.000058314 -0.000114403 28 6 -0.000012576 -0.000135877 0.000418734 29 6 -0.000373785 0.000029057 -0.000246208 30 6 0.000899968 0.000256975 -0.000415295 31 6 0.035218999 0.010098194 -0.016486236 32 1 -0.000010147 0.000000624 -0.000010105 33 1 -0.000000141 0.000002935 -0.000000781 34 1 0.000003671 -0.000003918 0.000002164 35 1 -0.000003527 0.000003923 -0.000004261 36 1 0.000000256 -0.000000341 0.000001447 37 1 0.000003034 0.000001655 -0.000004863 38 1 -0.000006930 0.000001260 -0.000002923 39 1 -0.000000986 0.000003442 0.000000526 40 1 0.000000246 -0.000000828 -0.000000028 41 1 -0.000000235 0.000002637 0.000000708 42 1 0.000003109 0.000000609 0.000006192 43 1 0.000002094 -0.000005227 0.000003085 44 1 -0.000000311 0.000001009 0.000005826 45 1 0.000019635 0.000002283 -0.000013116 46 1 0.000013141 0.000005697 -0.000010987 47 1 -0.000009429 -0.000001576 -0.000007057 48 1 -0.000002642 0.000000565 0.000010574 ------------------------------------------------------------------- Cartesian Forces: Max 0.035992568 RMS 0.004788096 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.041057333 RMS 0.002547102 Search for a local minimum. Step number 171 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 63 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Use linear search instead of GDIIS. Skip linear search -- no minimum in search direction. Steepest descent instead of Quadratic search. Steepest descent step scaled to max of 0.05000. Iteration 1 RMS(Cart)= 0.00313891 RMS(Int)= 0.00000014 Iteration 2 RMS(Cart)= 0.00000028 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29786 0.00002 0.00000 0.00002 0.00002 3.29788 R2 3.24216 -0.00004 0.00000 -0.00005 -0.00005 3.24211 R3 2.55464 0.00000 0.00000 0.00000 0.00000 2.55464 R4 2.53214 -0.00000 0.00000 -0.00000 -0.00000 2.53213 R5 2.65868 -0.00000 0.00000 -0.00000 -0.00000 2.65868 R6 1.83934 0.00000 0.00000 0.00000 0.00000 1.83934 R7 2.54913 0.00000 0.00000 0.00000 0.00000 2.54913 R8 2.74125 -0.00000 0.00000 -0.00001 -0.00001 2.74124 R9 2.53556 0.00000 0.00000 0.00000 0.00000 2.53556 R10 2.44882 -0.00002 0.00000 -0.00003 -0.00003 2.44879 R11 2.60882 -0.00002 0.00000 -0.00002 -0.00002 2.60880 R12 2.49834 -0.00000 0.00000 -0.00000 -0.00000 2.49834 R13 2.49887 -0.00000 0.00000 -0.00000 -0.00000 2.49886 R14 2.56131 0.00000 0.00000 0.00000 0.00000 2.56131 R15 2.22104 -0.04106 0.00000 -0.05000 -0.05000 2.17104 R16 2.93984 -0.00000 0.00000 -0.00000 -0.00000 2.93984 R17 2.92472 0.00000 0.00000 0.00000 0.00000 2.92472 R18 2.89469 -0.00000 0.00000 -0.00000 -0.00000 2.89469 R19 2.89268 0.00000 0.00000 0.00000 0.00000 2.89268 R20 2.84857 -0.00000 0.00000 -0.00001 -0.00001 2.84857 R21 2.06948 -0.00000 0.00000 -0.00000 -0.00000 2.06948 R22 2.06506 0.00000 0.00000 0.00000 0.00000 2.06506 R23 2.05967 0.00000 0.00000 0.00000 0.00000 2.05967 R24 2.63333 -0.00000 0.00000 -0.00000 -0.00000 2.63333 R25 2.63704 0.00000 0.00000 0.00000 0.00000 2.63704 R26 2.06065 0.00000 0.00000 0.00000 0.00000 2.06065 R27 2.06427 -0.00000 0.00000 -0.00000 -0.00000 2.06426 R28 2.06364 -0.00000 0.00000 -0.00000 -0.00000 2.06364 R29 2.61507 -0.00000 0.00000 -0.00000 -0.00000 2.61507 R30 2.63055 -0.00000 0.00000 -0.00000 -0.00000 2.63055 R31 2.04781 -0.00000 0.00000 -0.00000 -0.00000 2.04781 R32 2.58573 0.00001 0.00000 0.00002 0.00002 2.58574 R33 2.78756 -0.00008 0.00000 -0.00010 -0.00010 2.78746 R34 2.62053 0.00000 0.00000 0.00000 0.00000 2.62053 R35 2.04592 -0.00000 0.00000 -0.00000 -0.00000 2.04592 R36 2.61807 0.00000 0.00000 0.00000 0.00000 2.61807 R37 2.04693 -0.00000 0.00000 -0.00000 -0.00000 2.04693 R38 2.04313 0.00000 0.00000 0.00000 0.00000 2.04313 R39 2.04065 0.00000 0.00000 0.00001 0.00001 2.04065 R40 2.64778 0.00013 0.00000 0.00015 0.00015 2.64793 R41 2.64689 0.00012 0.00000 0.00015 0.00015 2.64704 R42 2.04175 -0.00000 0.00000 -0.00000 -0.00000 2.04175 R43 2.61880 -0.00016 0.00000 -0.00019 -0.00019 2.61861 R44 2.04954 -0.00001 0.00000 -0.00002 -0.00002 2.04953 R45 2.62082 -0.00015 0.00000 -0.00019 -0.00019 2.62063 R46 2.04768 -0.00001 0.00000 -0.00001 -0.00001 2.04767 R47 2.64560 0.00030 0.00000 0.00037 0.00037 2.64597 R48 2.04868 -0.00001 0.00000 -0.00001 -0.00001 2.04867 R49 2.64361 0.00031 0.00000 0.00038 0.00038 2.64399 R50 2.04887 -0.00001 0.00000 -0.00001 -0.00001 2.04885 R51 2.71824 -0.00088 0.00000 -0.00107 -0.00107 2.71716 A1 1.56069 0.00000 0.00000 0.00001 0.00001 1.56070 A2 1.87642 -0.00000 0.00000 -0.00000 -0.00000 1.87642 A3 2.09761 -0.00000 0.00000 -0.00000 -0.00000 2.09761 A4 1.91306 0.00000 0.00000 0.00000 0.00000 1.91306 A5 2.26403 0.00000 0.00000 0.00000 0.00000 2.26403 A6 1.95078 -0.00002 0.00000 -0.00003 -0.00003 1.95075 A7 1.79293 -0.00000 0.00000 -0.00000 -0.00000 1.79293 A8 1.79177 0.00000 0.00000 0.00000 0.00000 1.79177 A9 1.87140 -0.00000 0.00000 -0.00000 -0.00000 1.87139 A10 1.90145 -0.00000 0.00000 -0.00000 -0.00000 1.90145 A11 1.92967 0.00000 0.00000 0.00000 0.00000 1.92968 A12 1.92139 0.00000 0.00000 0.00000 0.00000 1.92139 A13 1.91069 -0.00000 0.00000 -0.00000 -0.00000 1.91068 A14 1.92843 -0.00000 0.00000 -0.00000 -0.00000 1.92843 A15 1.94036 0.00000 0.00000 0.00000 0.00000 1.94036 A16 1.94836 -0.00000 0.00000 -0.00000 -0.00000 1.94836 A17 1.85793 0.00000 0.00000 0.00000 0.00000 1.85793 A18 1.92054 -0.00000 0.00000 -0.00000 -0.00000 1.92054 A19 1.91221 -0.00000 0.00000 -0.00000 -0.00000 1.91221 A20 1.88230 0.00000 0.00000 0.00000 0.00000 1.88230 A21 1.92777 -0.00000 0.00000 -0.00000 -0.00000 1.92776 A22 1.89946 -0.00000 0.00000 -0.00000 -0.00000 1.89946 A23 1.87787 0.00000 0.00000 0.00000 0.00000 1.87787 A24 1.89339 0.00000 0.00000 0.00000 0.00000 1.89339 A25 1.95313 0.00000 0.00000 0.00000 0.00000 1.95313 A26 1.91163 -0.00000 0.00000 -0.00000 -0.00000 1.91163 A27 2.13272 -0.00000 0.00000 -0.00000 -0.00000 2.13272 A28 2.11511 0.00000 0.00000 0.00000 0.00000 2.11511 A29 2.03535 0.00000 0.00000 0.00000 0.00000 2.03535 A30 1.91672 0.00000 0.00000 0.00000 0.00000 1.91672 A31 1.92916 -0.00000 0.00000 -0.00000 -0.00000 1.92915 A32 1.91892 0.00000 0.00000 0.00000 0.00000 1.91892 A33 1.90343 0.00000 0.00000 0.00000 0.00000 1.90343 A34 1.89926 0.00000 0.00000 0.00000 0.00000 1.89926 A35 1.89592 0.00000 0.00000 0.00000 0.00000 1.89592 A36 1.98865 0.00001 0.00000 0.00001 0.00001 1.98865 A37 2.11414 0.00000 0.00000 0.00000 0.00000 2.11414 A38 2.18040 -0.00001 0.00000 -0.00001 -0.00001 2.18039 A39 2.07460 -0.00000 0.00000 -0.00000 -0.00000 2.07460 A40 2.04853 0.00000 0.00000 0.00000 0.00000 2.04854 A41 2.16002 -0.00000 0.00000 -0.00000 -0.00000 2.16002 A42 2.12733 -0.00000 0.00000 -0.00000 -0.00000 2.12733 A43 2.06258 0.00000 0.00000 0.00000 0.00000 2.06258 A44 2.09325 0.00000 0.00000 0.00000 0.00000 2.09325 A45 2.00319 0.00003 0.00000 0.00004 0.00004 2.00323 A46 2.07571 -0.00002 0.00000 -0.00003 -0.00003 2.07569 A47 2.20426 -0.00001 0.00000 -0.00001 -0.00001 2.20424 A48 2.04233 -0.00000 0.00000 -0.00000 -0.00000 2.04233 A49 2.11491 0.00000 0.00000 0.00000 0.00000 2.11491 A50 2.12594 0.00000 0.00000 0.00000 0.00000 2.12594 A51 2.06721 -0.00000 0.00000 -0.00000 -0.00000 2.06721 A52 2.12494 -0.00000 0.00000 -0.00000 -0.00000 2.12494 A53 2.09104 0.00000 0.00000 0.00000 0.00000 2.09104 A54 1.92545 -0.00000 0.00000 -0.00000 -0.00000 1.92545 A55 2.13947 0.00000 0.00000 0.00000 0.00000 2.13947 A56 2.21824 0.00000 0.00000 0.00000 0.00000 2.21824 A57 1.92144 -0.00002 0.00000 -0.00002 -0.00002 1.92142 A58 2.10987 0.00001 0.00000 0.00001 0.00001 2.10988 A59 2.25183 0.00001 0.00000 0.00002 0.00002 2.25185 A60 2.06681 -0.00000 0.00000 -0.00000 -0.00000 2.06681 A61 2.08225 -0.00000 0.00000 -0.00000 -0.00000 2.08225 A62 2.13413 0.00000 0.00000 0.00000 0.00000 2.13413 A63 2.11853 -0.00004 0.00000 -0.00004 -0.00004 2.11848 A64 2.08481 -0.00006 0.00000 -0.00007 -0.00007 2.08474 A65 2.07985 0.00009 0.00000 0.00011 0.00011 2.07996 A66 2.00136 0.00000 0.00000 0.00000 0.00000 2.00136 A67 2.12467 -0.00000 0.00000 -0.00000 -0.00000 2.12466 A68 2.15715 0.00000 0.00000 0.00000 0.00000 2.15715 A69 2.10630 0.00001 0.00000 0.00001 0.00001 2.10631 A70 2.09969 0.00001 0.00000 0.00002 0.00002 2.09971 A71 2.07713 -0.00002 0.00000 -0.00003 -0.00003 2.07710 A72 2.10535 0.00001 0.00000 0.00001 0.00001 2.10537 A73 2.07628 0.00001 0.00000 0.00001 0.00001 2.07629 A74 2.10155 -0.00002 0.00000 -0.00003 -0.00003 2.10152 A75 2.08715 -0.00009 0.00000 -0.00011 -0.00011 2.08704 A76 2.10297 0.00004 0.00000 0.00005 0.00005 2.10302 A77 2.09305 0.00005 0.00000 0.00006 0.00006 2.09311 A78 2.08784 -0.00009 0.00000 -0.00011 -0.00011 2.08773 A79 2.10325 0.00005 0.00000 0.00005 0.00005 2.10331 A80 2.09209 0.00005 0.00000 0.00006 0.00006 2.09215 A81 2.09985 0.00007 0.00000 0.00009 0.00009 2.09994 A82 2.09103 -0.00004 0.00000 -0.00005 -0.00005 2.09099 A83 2.09230 -0.00003 0.00000 -0.00004 -0.00004 2.09226 A84 3.14138 -0.00000 0.00000 -0.00000 -0.00000 3.14138 A85 3.14155 -0.00000 0.00000 -0.00000 -0.00000 3.14155 D1 0.00635 -0.00000 0.00000 -0.00000 -0.00000 0.00635 D2 -3.13707 0.00000 0.00000 0.00000 0.00000 -3.13707 D3 -0.00627 0.00000 0.00000 0.00000 0.00000 -0.00627 D4 3.12704 -0.00000 0.00000 -0.00000 -0.00000 3.12704 D5 -2.89444 -0.00001 0.00000 -0.00001 -0.00001 -2.89444 D6 -0.81547 -0.00000 0.00000 -0.00000 -0.00000 -0.81548 D7 1.30693 -0.00000 0.00000 -0.00000 -0.00000 1.30693 D8 3.02943 -0.00000 0.00000 -0.00001 -0.00001 3.02942 D9 0.01425 0.00000 0.00000 0.00000 0.00000 0.01425 D10 -1.02127 0.00000 0.00000 0.00001 0.00001 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0.00000 0.00000 -0.00739 D85 0.00530 -0.00000 0.00000 -0.00000 -0.00000 0.00530 D86 -3.12714 0.00000 0.00000 0.00000 0.00000 -3.12714 D87 3.13936 -0.00000 0.00000 -0.00001 -0.00001 3.13935 D88 0.00692 -0.00000 0.00000 -0.00000 -0.00000 0.00691 D89 -2.96460 0.00001 0.00000 0.00001 0.00001 -2.96459 D90 0.17706 0.00001 0.00000 0.00001 0.00001 0.17707 D91 0.18481 0.00001 0.00000 0.00001 0.00001 0.18482 D92 -2.95672 0.00001 0.00000 0.00001 0.00001 -2.95671 D93 3.14090 -0.00000 0.00000 -0.00000 -0.00000 3.14090 D94 -0.00130 0.00000 0.00000 0.00000 0.00000 -0.00130 D95 -0.00253 0.00000 0.00000 0.00000 0.00000 -0.00253 D96 3.13845 0.00000 0.00000 0.00000 0.00000 3.13845 D97 3.14017 -0.00000 0.00000 -0.00000 -0.00000 3.14017 D98 -0.00080 -0.00000 0.00000 -0.00000 -0.00000 -0.00080 D99 -0.00171 -0.00000 0.00000 -0.00000 -0.00000 -0.00171 D100 3.14050 -0.00000 0.00000 -0.00000 -0.00000 3.14050 D101 -3.13362 0.00000 0.00000 0.00000 0.00000 -3.13362 D102 0.02084 0.00000 0.00000 0.00000 0.00000 0.02084 D103 0.00791 0.00000 0.00000 0.00000 0.00000 0.00791 D104 -3.12082 0.00000 0.00000 0.00000 0.00000 -3.12082 D105 3.13522 -0.00000 0.00000 -0.00000 -0.00000 3.13522 D106 -0.00369 -0.00000 0.00000 -0.00000 -0.00000 -0.00369 D107 -0.00631 -0.00000 0.00000 -0.00000 -0.00000 -0.00631 D108 3.13796 -0.00000 0.00000 -0.00000 -0.00000 3.13796 D109 -0.00424 0.00000 0.00000 0.00000 0.00000 -0.00424 D110 -3.13945 0.00000 0.00000 0.00000 0.00000 -3.13945 D111 3.12465 0.00000 0.00000 0.00000 0.00000 3.12465 D112 -0.01056 0.00000 0.00000 0.00000 0.00000 -0.01056 D113 0.00108 0.00000 0.00000 0.00000 0.00000 0.00108 D114 -3.13895 0.00000 0.00000 0.00000 0.00000 -3.13894 D115 3.13995 -0.00000 0.00000 -0.00000 -0.00000 3.13995 D116 -0.00007 0.00000 0.00000 0.00000 0.00000 -0.00007 D117 -0.00110 -0.00000 0.00000 -0.00000 -0.00000 -0.00111 D118 -3.13965 -0.00000 0.00000 -0.00000 -0.00000 -3.13965 D119 3.13415 -0.00000 0.00000 -0.00000 -0.00000 3.13414 D120 -0.00440 -0.00000 0.00000 -0.00000 -0.00000 -0.00440 D121 0.00268 0.00000 0.00000 0.00000 0.00000 0.00268 D122 3.14122 0.00000 0.00000 0.00000 0.00000 3.14122 D123 -3.14048 -0.00000 0.00000 -0.00000 -0.00000 -3.14048 D124 -0.00194 0.00000 0.00000 0.00000 0.00000 -0.00194 Item Value Threshold Converged? Maximum Force 0.041057 0.000002 NO RMS Force 0.002547 0.000001 NO Maximum Displacement 0.044425 0.000006 NO RMS Displacement 0.003139 0.000004 NO Predicted change in Energy=-1.966815D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.755074 -1.551060 2.612930 2 9 0 -3.555241 -0.923128 1.740961 3 9 0 -6.938825 -0.985999 -1.490328 4 8 0 -0.783673 0.306784 -1.222455 5 7 0 -2.201850 2.003507 0.786375 6 7 0 1.568857 -1.038555 0.239046 7 7 0 -1.992083 2.743359 -0.321897 8 7 0 -3.827143 3.466150 0.769378 9 7 0 8.686398 0.777640 -1.729096 10 6 0 -1.506266 -0.179921 -0.117745 11 6 0 -0.867377 -1.539114 0.287968 12 6 0 -1.386265 0.832488 1.046722 13 6 0 -2.976181 -0.397426 -0.489857 14 6 0 -0.780333 -2.488532 -0.909615 15 6 0 0.498005 -1.351156 0.898416 16 6 0 -3.934498 -0.763516 0.453246 17 6 0 -3.420392 -0.237858 -1.803069 18 6 0 2.667871 -0.932838 1.067793 19 6 0 -5.269977 -0.967382 0.153360 20 6 0 -4.752198 -0.433443 -2.157716 21 6 0 -3.304950 2.437166 1.415205 22 6 0 2.413719 -1.172959 2.390683 23 6 0 -5.652228 -0.794914 -1.168435 24 6 0 3.972584 -0.574354 0.480412 25 6 0 -2.990524 3.609254 -0.287347 26 6 0 5.155857 -0.656252 1.226458 27 6 0 4.033208 -0.142601 -0.850763 28 6 0 6.372664 -0.306884 0.662973 29 6 0 5.245746 0.207739 -1.425366 30 6 0 6.419008 0.127430 -0.667344 31 6 0 7.679303 0.488864 -1.257655 32 1 0 -1.520242 -1.972652 1.052886 33 1 0 -0.341537 1.141819 1.130585 34 1 0 -1.716662 0.404686 1.993175 35 1 0 -0.119291 -2.067614 -1.667857 36 1 0 -1.769158 -2.646175 -1.346224 37 1 0 -0.381585 -3.454057 -0.591355 38 1 0 -1.021879 1.243345 -1.338618 39 1 0 -2.694509 0.038329 -2.558796 40 1 0 -5.980361 -1.247213 0.920949 41 1 0 -5.094286 -0.310577 -3.178100 42 1 0 -3.674035 1.982155 2.323880 43 1 0 3.092483 -1.141806 3.229982 44 1 0 -3.111532 4.367728 -1.047246 45 1 0 5.132681 -1.006555 2.252629 46 1 0 3.116542 -0.083793 -1.425578 47 1 0 7.286543 -0.373305 1.242377 48 1 0 5.290136 0.544010 -2.455150 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.442235 0.000000 3 F 8.737969 4.679083 0.000000 4 O 4.530949 4.239824 6.295152 0.000000 5 N 4.971383 3.362751 6.046441 2.987556 0.000000 6 N 2.561294 5.340923 8.681828 3.079013 4.875648 7 N 5.882357 4.487981 6.304252 2.864989 1.348944 8 N 7.040441 4.503739 5.883066 4.817853 2.186594 9 N 9.337126 12.837120 15.726253 9.495296 11.242077 10 C 3.801351 2.864514 5.660957 1.406913 2.463459 11 C 2.835126 3.116928 6.350650 2.386571 3.818297 12 C 3.566460 2.875519 6.369807 2.405961 1.450602 13 C 4.988028 2.363942 4.129153 2.416548 2.827161 14 C 3.955331 4.144412 6.365678 2.812769 5.007544 15 C 1.745166 4.161958 7.819583 2.981536 4.307613 16 C 5.222695 1.351858 3.585102 3.725750 3.281685 17 C 6.217721 3.612191 3.610664 2.754275 3.635076 18 C 2.535436 6.259423 9.941601 4.323778 5.693462 19 C 6.533866 2.337253 2.342458 4.862436 4.317440 20 C 7.371444 4.107576 2.352034 4.143892 4.594635 21 C 5.815866 3.385312 5.776264 4.225236 1.341759 22 C 1.715651 6.009413 10.127551 5.046555 5.828140 23 C 7.478235 3.588645 1.339948 4.991942 4.853612 24 C 3.981703 7.640601 11.095590 5.128171 6.697956 25 C 7.004995 4.997542 6.176779 4.080555 2.086458 26 C 4.699987 8.730359 12.400443 6.496355 7.836061 27 C 4.972633 8.056725 11.022970 4.852056 6.794259 28 C 6.075164 10.005254 13.501616 7.425940 8.881183 29 C 6.290258 9.421351 12.243080 6.033646 7.973912 30 C 6.757046 10.314517 13.429398 7.226267 8.941597 31 C 8.190706 11.713257 14.694183 8.465007 10.203400 32 H 2.790796 2.390851 6.066503 3.303867 4.042952 33 H 3.263664 3.868392 7.410870 2.535659 2.078882 34 H 3.212245 2.281901 6.429602 3.349676 2.061069 35 H 4.399599 4.973494 6.907058 2.505504 5.189830 36 H 4.821402 3.961022 5.431612 3.115520 5.133687 37 H 3.896258 4.681601 7.063770 3.834564 5.915784 38 H 5.155676 4.538208 6.324812 0.973336 2.546718 39 H 6.416582 4.489227 4.495007 2.347162 3.910857 40 H 6.951346 2.580437 2.607899 5.832208 4.986224 41 H 8.324052 5.190475 2.589806 4.773580 5.425701 42 H 5.673110 2.965565 5.832407 4.872120 2.128780 43 H 2.451881 6.815955 11.087504 6.078420 6.625267 44 H 7.961130 5.997010 6.595975 4.684111 3.127176 45 H 4.426030 8.703376 12.638488 6.986008 8.062612 46 H 4.902953 7.432640 10.095968 3.924983 6.126570 47 H 6.776843 10.867160 14.498419 8.465595 9.792179 48 H 7.116287 9.899522 12.362011 6.202175 8.292616 6 7 8 9 10 6 N 0.000000 7 N 5.224732 0.000000 8 N 7.049145 2.254053 0.000000 9 N 7.604705 10.948709 13.040674 0.000000 10 C 3.212621 2.970398 4.412176 10.363579 0.000000 11 C 2.487607 4.469505 5.834779 10.035463 1.555695 12 C 3.589692 2.427255 3.601526 10.448288 1.547694 13 C 4.647550 3.295633 4.151751 11.786953 1.531805 14 C 2.990075 5.402447 6.896398 10.047807 2.546314 15 C 1.295844 4.945175 6.475338 8.859197 2.534063 16 C 5.514385 4.083135 4.242822 12.900574 2.561821 17 C 5.450133 3.622374 4.527980 12.149530 2.550990 18 C 1.380519 6.095970 7.850183 6.853538 4.404067 19 C 6.839741 4.973938 4.702920 14.190460 3.854752 20 C 6.787221 4.591355 4.962906 13.499864 3.842113 21 C 6.100654 2.198840 1.322341 12.507321 3.526237 22 C 2.315470 6.488970 7.943446 7.753961 4.758636 23 C 7.361008 5.160685 5.024213 14.435494 4.321015 24 C 2.460009 6.872276 8.788909 5.378648 5.525502 25 C 6.532011 1.322063 1.355388 12.101537 4.073038 26 C 3.740015 8.065222 9.894313 4.822454 6.813051 27 C 2.839620 6.701687 8.799606 4.823950 5.587887 28 C 4.877665 8.957842 10.875807 3.500222 7.918533 29 C 4.224101 7.748108 9.886934 3.500732 6.888383 30 C 5.070013 8.815264 10.871745 2.586725 7.950251 31 C 6.473845 9.974673 12.057006 1.148864 9.280158 32 H 3.328274 4.934919 5.914621 10.930647 2.141135 33 H 3.032900 2.720099 4.205049 9.477026 2.159148 34 H 3.994315 3.302243 3.914636 11.055228 2.200459 35 H 2.746831 5.335206 7.093013 9.254155 2.808902 36 H 4.029872 5.490539 6.787606 11.008531 2.767793 37 H 3.213789 6.408921 7.849378 10.071248 3.494163 38 H 3.795788 2.055495 4.153796 9.727281 1.936711 39 H 5.211898 3.579707 4.910148 11.435035 2.723652 40 H 7.582824 5.777170 5.184121 15.041163 4.715455 41 H 7.523584 5.206542 5.608199 13.899320 4.717704 42 H 6.399933 3.226225 2.154567 13.063605 3.916035 43 H 3.358243 7.318686 8.670009 7.718071 5.768968 44 H 7.265569 2.101873 2.150596 12.350904 4.911412 45 H 4.093456 8.452946 10.123417 5.627290 7.097718 46 H 2.465334 5.942134 8.101525 5.644244 4.805208 47 H 5.843044 9.912288 11.767717 3.480505 8.899484 48 H 4.859128 7.900546 10.102538 3.480852 7.223477 11 12 13 14 15 11 C 0.000000 12 C 2.543511 0.000000 13 C 2.521015 2.530138 0.000000 14 C 1.530743 3.901740 3.061154 0.000000 15 C 1.507397 2.888038 3.860942 2.489327 0.000000 16 C 3.167981 3.064789 1.393498 3.844714 4.493393 17 C 3.547335 3.661232 1.395460 3.582415 4.887871 18 C 3.670651 4.421859 5.879479 4.268541 2.216303 19 C 4.441608 4.372739 2.449505 4.858057 5.828551 20 C 4.721834 4.816691 2.436655 4.642937 6.143841 21 C 4.798253 2.528265 3.431074 6.003414 5.392673 22 C 3.914214 4.501991 6.160356 4.777517 2.434867 23 C 5.056653 5.074820 2.789210 5.164368 6.512039 24 C 4.938929 5.569307 7.018409 5.309094 3.584808 25 C 5.598610 3.473301 4.011821 6.515762 6.179121 26 C 6.159510 6.711782 8.315214 6.569506 4.720814 27 C 5.221369 5.824254 7.023299 5.355094 4.125275 28 C 7.353721 7.851522 9.420091 7.641857 5.971394 29 C 6.584625 7.105287 8.297077 6.621896 5.511004 30 C 7.535343 8.022307 9.411512 7.663711 6.300484 31 C 8.918934 9.360168 10.719812 8.975046 7.720450 32 H 1.095120 2.808344 2.642187 2.159862 2.117414 33 H 2.859006 1.092783 3.454918 4.187410 2.640768 34 H 2.721649 1.089931 2.897451 4.203999 3.030879 35 H 2.159675 4.169503 3.512696 1.090449 2.734981 36 H 2.170109 4.239563 2.692051 1.092362 3.443184 37 H 2.162454 4.697567 4.010638 1.092029 2.723103 38 H 3.226721 2.447740 2.689205 3.764212 3.747773 39 H 3.732399 3.916880 2.133009 3.573359 4.906641 40 H 5.160278 5.044471 3.426019 5.650851 6.479239 41 H 5.602650 5.736300 3.423530 5.338511 6.998179 42 H 4.941822 2.861251 3.750537 6.230252 5.527100 43 H 4.949120 5.359444 7.156814 5.826546 3.494473 44 H 6.458314 4.456364 4.799552 7.243047 7.037044 45 H 6.335945 6.879894 8.581719 6.867297 4.840750 46 H 4.574474 5.217961 6.172132 4.608104 3.723425 47 H 8.291949 8.758414 10.407916 8.612766 6.867222 48 H 7.055429 7.544578 8.548724 6.959568 6.148380 16 17 18 19 20 16 C 0.000000 17 C 2.373095 0.000000 18 C 6.633070 6.766963 0.000000 19 C 1.383834 2.789406 7.990420 0.000000 20 C 2.755850 1.392026 8.106216 2.427810 0.000000 21 C 3.400891 4.186450 6.866748 4.128502 4.806318 22 C 6.649900 7.245607 1.368316 8.005440 8.519695 23 C 2.362506 2.386245 8.616484 1.386724 1.385422 24 C 7.909391 7.744908 1.475061 9.256693 9.115997 25 C 4.534389 4.157219 7.381358 5.131835 4.790112 26 C 9.123811 9.105225 2.508336 10.485531 10.472433 27 C 8.097550 7.514793 2.483843 9.393497 8.886849 28 C 10.319403 10.099013 3.779045 11.672491 11.477581 29 C 9.420690 8.685802 3.763270 10.698305 10.045215 30 C 10.452014 9.911463 4.266837 11.768795 11.284132 31 C 11.805762 11.136822 5.704682 13.107077 12.498119 32 H 2.765901 3.844029 4.315291 3.985000 4.808604 33 H 4.122918 4.470926 3.655775 5.449148 5.722614 34 H 2.941916 4.210347 4.676477 4.230075 5.210263 35 H 4.555827 3.776712 4.066911 5.572873 4.937035 36 H 3.386915 2.955549 5.333876 4.162070 3.801741 37 H 4.577487 4.587649 4.290513 5.534847 5.538940 38 H 3.965050 2.857016 4.913333 5.015940 4.171070 39 H 3.354538 1.083655 6.546025 3.873019 2.148841 40 H 2.153663 3.872016 8.655190 1.082655 3.413031 41 H 3.838872 2.167469 8.869380 3.400130 1.083191 42 H 3.332540 4.693026 7.091877 3.994741 5.204061 43 H 7.565172 8.280474 2.213374 8.912169 9.542961 44 H 5.409105 4.677401 8.122247 5.879093 5.193859 45 H 9.247193 9.497085 2.735791 10.612434 10.839300 46 H 7.328654 6.549637 2.671906 8.579480 7.910459 47 H 11.255521 11.132454 4.655715 12.617649 12.509818 48 H 9.760240 8.769825 4.633410 10.982014 10.094175 21 22 23 24 25 21 C 0.000000 22 C 6.832843 0.000000 23 C 4.757231 8.824384 0.000000 24 C 7.931305 2.537228 9.767516 0.000000 25 C 2.090774 7.697223 5.220889 8.159467 0.000000 26 C 9.010556 3.023529 11.071109 1.401223 9.319317 27 C 8.101751 3.767141 9.712575 1.400753 7.982899 28 C 10.087213 4.405486 12.173342 2.421828 10.193553 29 C 9.281896 4.948630 10.947017 2.421693 8.983403 30 C 10.209175 5.204314 12.116788 2.791923 10.040259 31 C 11.471437 6.618036 13.393497 4.229784 11.159011 32 H 4.771054 4.231461 4.836801 5.696851 5.925844 33 H 3.246652 3.812805 6.102447 4.688243 3.887917 34 H 2.643423 4.439259 5.188786 5.967788 4.134340 35 H 6.320343 4.867062 5.699350 4.856781 6.509733 36 H 5.985357 5.799250 4.305463 6.371550 6.460909 37 H 6.875962 4.680778 5.931588 5.329181 7.535870 38 H 3.771096 5.616898 5.061976 5.617612 3.252424 39 H 4.681852 7.215161 3.372759 7.352707 4.242477 40 H 4.580040 8.522101 2.162815 9.985386 5.829612 41 H 5.643603 9.387502 2.141176 9.780717 5.305407 42 H 1.081180 6.857110 4.880740 8.270726 3.151689 43 H 7.551795 1.079867 9.794712 2.942230 8.482166 44 H 3.134987 8.546752 5.755232 8.771694 1.080450 45 H 9.151727 2.727545 11.316480 2.161799 9.682129 46 H 7.460620 4.030396 8.801316 2.146218 7.227062 47 H 10.959395 5.069760 13.168203 3.406366 11.127395 48 H 9.614530 5.890998 11.098815 3.406495 9.091998 26 27 28 29 30 26 C 0.000000 27 C 2.416407 0.000000 28 C 1.385709 2.791314 0.000000 29 C 2.790472 1.386779 2.428156 0.000000 30 C 2.407528 2.408028 1.400186 1.399139 0.000000 31 C 3.721544 3.722676 2.455471 2.455474 1.437861 32 H 6.806860 6.149291 8.076186 7.528243 8.390544 33 H 5.784773 4.971305 6.884613 6.214751 7.068700 34 H 6.996068 6.438052 8.228788 7.758888 8.564132 35 H 6.180306 4.649362 7.118877 5.832637 6.969117 36 H 7.650773 6.338834 8.706228 7.573637 8.671783 37 H 6.464938 5.524801 7.556316 6.765440 7.686409 38 H 6.953597 5.264291 7.815935 6.353198 7.553984 39 H 8.742931 6.943507 9.628737 8.022532 9.308154 40 H 11.156071 10.228914 12.391448 11.560604 12.576035 41 H 11.161768 9.421033 12.093171 10.500333 11.792018 42 H 9.280761 8.602008 10.437168 9.837067 10.689104 43 H 2.916743 4.305328 4.248084 5.303780 5.278815 44 H 9.937798 8.451568 10.711061 9.343050 10.438183 45 H 1.084562 3.403864 2.134034 3.874911 3.386266 46 H 3.394084 1.083581 3.874809 2.149070 3.394969 47 H 2.149450 3.875389 1.084110 3.408711 2.156475 48 H 3.874648 2.150666 3.408604 1.084207 2.155027 31 32 33 34 35 31 C 0.000000 32 H 9.799454 0.000000 33 H 8.394279 3.330963 0.000000 34 H 9.942793 2.564071 1.782805 0.000000 35 H 8.217171 3.061719 4.263934 4.697554 0.000000 36 H 9.955387 2.504260 4.745691 4.523504 1.777707 37 H 8.998250 2.488901 4.908030 4.832403 1.774789 38 H 8.734206 4.038601 2.563228 3.505270 3.447537 39 H 10.464794 4.297347 4.512837 4.670208 3.443910 40 H 13.940828 4.520655 6.127622 4.696548 6.459653 41 H 12.941862 5.782519 6.577449 6.217880 5.488041 42 H 11.998149 4.679183 3.638084 2.535564 6.706027 43 H 6.620944 5.167909 4.627624 5.200885 5.929708 44 H 11.468739 6.866089 4.777270 5.186090 7.124065 45 H 4.587336 6.828917 5.986782 6.998029 6.639221 46 H 4.601621 5.586622 4.471511 5.940231 3.803270 47 H 2.673529 8.952837 7.777899 9.067892 8.135509 48 H 2.673041 8.063571 6.703031 8.300737 6.058244 36 37 38 39 40 36 H 0.000000 37 H 1.774221 0.000000 38 H 3.960662 4.799371 0.000000 39 H 3.087582 4.627872 2.395535 0.000000 40 H 4.983111 6.205119 5.991249 4.955609 0.000000 41 H 4.457271 6.227541 4.731053 2.502839 4.297047 42 H 6.206421 6.992226 4.581884 5.345882 4.209058 43 H 6.844000 5.658469 6.594621 8.269942 9.362651 44 H 7.147460 8.297033 3.770056 4.604605 6.605416 45 H 7.954588 6.669755 7.472463 9.246972 11.195132 46 H 5.517442 4.928641 4.346883 5.921775 9.466434 47 H 9.688783 8.464856 8.849009 10.688300 13.299540 48 H 7.825640 7.185172 6.448042 8.001313 11.900867 41 42 43 44 45 41 H 0.000000 42 H 6.127439 0.000000 43 H 10.429652 7.507724 0.000000 44 H 5.509844 4.167956 9.334851 0.000000 45 H 11.600347 9.300307 2.266257 10.379746 0.000000 46 H 8.398837 8.027361 4.774328 7.664731 4.294823 47 H 13.146462 11.262864 4.704393 11.655030 2.461857 48 H 10.444578 10.259813 6.323954 9.337615 4.959055 46 47 48 46 H 0.000000 47 H 4.958901 0.000000 48 H 2.485693 4.301024 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2894030 0.0617728 0.0598755 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3108.2398970165 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : TetraHydroFuran, Eps= 7.425700 Eps(inf)= 1.974025 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-44069.chk" B after Tr= -0.000429 -0.000142 0.000225 Rot= 1.000000 0.000005 0.000012 0.000010 Ang= 0.00 deg. ExpMin= 1.17D-01 ExpMax= 2.19D+04 ExpMxC= 3.30D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 1009 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 1009 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= 41381388. Iteration 1 A*A^-1 deviation from unit magnitude is 3.44D-15 for 768. Iteration 1 A*A^-1 deviation from orthogonality is 3.03D-15 for 2307 2045. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 492. Iteration 1 A^-1*A deviation from orthogonality is 2.89D-15 for 3683 241. Error on total polarization charges = 0.00945 SCF Done: E(RM062X) = -1794.87981426 A.U. after 10 cycles NFock= 10 Conv=0.79D-08 -V/T= 2.0070 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000019759 -0.000012263 -0.000005896 2 9 -0.000000016 -0.000003740 -0.000000768 3 9 -0.000001959 0.000001214 -0.000000116 4 8 0.000001975 0.000003817 0.000000772 5 7 0.000015670 0.000016154 0.000021972 6 7 -0.000001740 -0.000003160 0.000004294 7 7 -0.000004724 -0.000002595 0.000001902 8 7 -0.000002027 -0.000000961 0.000003082 9 7 0.020417550 0.005857073 -0.009559778 10 6 0.000004150 -0.000003798 -0.000003960 11 6 0.000003428 -0.000000485 -0.000001640 12 6 0.000000055 -0.000011083 -0.000005727 13 6 -0.000003579 0.000014907 0.000007438 14 6 0.000005316 0.000001787 -0.000001707 15 6 -0.000014006 -0.000013507 0.000019848 16 6 -0.000000342 0.000004508 0.000001135 17 6 0.000001543 -0.000008959 -0.000001087 18 6 -0.000005111 -0.000012224 0.000021704 19 6 -0.000000286 -0.000001035 -0.000000241 20 6 -0.000001044 0.000002290 0.000000731 21 6 -0.000006881 -0.000011229 -0.000005801 22 6 0.000003639 0.000016157 -0.000015247 23 6 0.000001450 0.000000467 0.000000359 24 6 0.000056271 0.000016611 -0.000028592 25 6 -0.000001623 -0.000000686 0.000004245 26 6 -0.000093508 -0.000023462 -0.000001682 27 6 -0.000059823 -0.000017460 0.000068014 28 6 0.000006988 0.000079403 -0.000239093 29 6 0.000211545 -0.000012980 0.000138647 30 6 -0.000510727 -0.000144711 0.000234048 31 6 -0.019979830 -0.005726418 0.009353260 32 1 -0.000011470 0.000000487 -0.000010568 33 1 -0.000000732 0.000000511 -0.000000670 34 1 0.000005269 -0.000004159 0.000001359 35 1 -0.000003026 0.000003566 -0.000003580 36 1 -0.000001198 -0.000002152 -0.000001312 37 1 0.000003509 0.000001796 -0.000004102 38 1 -0.000006055 -0.000001678 -0.000002558 39 1 -0.000000325 0.000003583 0.000001072 40 1 0.000000076 -0.000000886 -0.000000099 41 1 -0.000000583 0.000002577 0.000000533 42 1 0.000003416 0.000000384 0.000005911 43 1 0.000000428 -0.000003537 -0.000004923 44 1 -0.000000447 0.000001151 0.000005857 45 1 -0.000010242 -0.000007610 0.000003364 46 1 -0.000007782 -0.000001351 0.000004933 47 1 0.000005980 -0.000001810 0.000000851 48 1 0.000000588 0.000005497 -0.000006185 ------------------------------------------------------------------- Cartesian Forces: Max 0.020417550 RMS 0.002716375 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.023292565 RMS 0.001445019 Search for a local minimum. Step number 172 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 63 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Use linear search instead of GDIIS. Skip linear search -- no minimum in search direction. Steepest descent instead of Quadratic search. Steepest descent step scaled to max of 0.05000. Iteration 1 RMS(Cart)= 0.00313707 RMS(Int)= 0.00000013 Iteration 2 RMS(Cart)= 0.00000037 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29788 -0.00001 0.00000 -0.00003 -0.00003 3.29786 R2 3.24211 0.00002 0.00000 0.00005 0.00005 3.24216 R3 2.55464 -0.00000 0.00000 -0.00000 -0.00000 2.55464 R4 2.53213 0.00000 0.00000 0.00000 0.00000 2.53214 R5 2.65868 0.00000 0.00000 0.00000 0.00000 2.65868 R6 1.83934 -0.00000 0.00000 -0.00000 -0.00000 1.83934 R7 2.54913 -0.00000 0.00000 -0.00000 -0.00000 2.54913 R8 2.74124 0.00000 0.00000 0.00001 0.00001 2.74125 R9 2.53556 -0.00000 0.00000 -0.00000 -0.00000 2.53556 R10 2.44879 0.00001 0.00000 0.00003 0.00003 2.44882 R11 2.60880 0.00001 0.00000 0.00002 0.00002 2.60882 R12 2.49834 0.00000 0.00000 0.00000 0.00000 2.49834 R13 2.49886 0.00000 0.00000 0.00000 0.00000 2.49887 R14 2.56131 -0.00000 0.00000 -0.00000 -0.00000 2.56131 R15 2.17104 0.02329 0.00000 0.05000 0.05000 2.22104 R16 2.93984 0.00000 0.00000 0.00000 0.00000 2.93984 R17 2.92472 -0.00000 0.00000 -0.00000 -0.00000 2.92472 R18 2.89469 0.00000 0.00000 0.00000 0.00000 2.89469 R19 2.89268 -0.00000 0.00000 -0.00000 -0.00000 2.89268 R20 2.84857 0.00000 0.00000 0.00001 0.00001 2.84857 R21 2.06948 0.00000 0.00000 0.00000 0.00000 2.06948 R22 2.06506 -0.00000 0.00000 -0.00000 -0.00000 2.06506 R23 2.05967 -0.00000 0.00000 -0.00000 -0.00000 2.05967 R24 2.63333 0.00000 0.00000 0.00000 0.00000 2.63333 R25 2.63704 -0.00000 0.00000 -0.00000 -0.00000 2.63704 R26 2.06065 -0.00000 0.00000 -0.00000 -0.00000 2.06065 R27 2.06426 0.00000 0.00000 0.00000 0.00000 2.06427 R28 2.06364 0.00000 0.00000 0.00000 0.00000 2.06364 R29 2.61507 0.00000 0.00000 0.00000 0.00000 2.61507 R30 2.63055 0.00000 0.00000 0.00000 0.00000 2.63055 R31 2.04781 0.00000 0.00000 0.00000 0.00000 2.04781 R32 2.58574 -0.00001 0.00000 -0.00002 -0.00002 2.58573 R33 2.78746 0.00004 0.00000 0.00010 0.00010 2.78756 R34 2.62053 -0.00000 0.00000 -0.00000 -0.00000 2.62053 R35 2.04592 0.00000 0.00000 0.00000 0.00000 2.04592 R36 2.61807 -0.00000 0.00000 -0.00000 -0.00000 2.61807 R37 2.04693 0.00000 0.00000 0.00000 0.00000 2.04693 R38 2.04313 -0.00000 0.00000 -0.00000 -0.00000 2.04313 R39 2.04065 -0.00000 0.00000 -0.00001 -0.00001 2.04065 R40 2.64793 -0.00007 0.00000 -0.00015 -0.00015 2.64778 R41 2.64704 -0.00007 0.00000 -0.00015 -0.00015 2.64689 R42 2.04175 0.00000 0.00000 0.00000 0.00000 2.04175 R43 2.61861 0.00009 0.00000 0.00019 0.00019 2.61880 R44 2.04953 0.00001 0.00000 0.00002 0.00002 2.04954 R45 2.62063 0.00009 0.00000 0.00019 0.00019 2.62082 R46 2.04767 0.00000 0.00000 0.00001 0.00001 2.04768 R47 2.64597 -0.00017 0.00000 -0.00037 -0.00037 2.64560 R48 2.04867 0.00001 0.00000 0.00001 0.00001 2.04868 R49 2.64399 -0.00018 0.00000 -0.00038 -0.00038 2.64361 R50 2.04885 0.00001 0.00000 0.00001 0.00001 2.04887 R51 2.71716 0.00050 0.00000 0.00107 0.00107 2.71824 A1 1.56070 -0.00000 0.00000 -0.00001 -0.00001 1.56069 A2 1.87642 -0.00000 0.00000 -0.00000 -0.00000 1.87641 A3 2.09761 0.00000 0.00000 0.00000 0.00000 2.09761 A4 1.91306 -0.00000 0.00000 -0.00000 -0.00000 1.91306 A5 2.26403 -0.00000 0.00000 -0.00000 -0.00000 2.26403 A6 1.95075 0.00001 0.00000 0.00003 0.00003 1.95078 A7 1.79293 0.00000 0.00000 0.00000 0.00000 1.79293 A8 1.79177 -0.00000 0.00000 -0.00000 -0.00000 1.79177 A9 1.87139 0.00000 0.00000 0.00000 0.00000 1.87140 A10 1.90145 0.00000 0.00000 0.00000 0.00000 1.90145 A11 1.92968 -0.00000 0.00000 -0.00000 -0.00000 1.92967 A12 1.92139 -0.00000 0.00000 -0.00000 -0.00000 1.92139 A13 1.91068 0.00000 0.00000 0.00000 0.00000 1.91068 A14 1.92843 0.00000 0.00000 0.00000 0.00000 1.92843 A15 1.94036 -0.00000 0.00000 -0.00000 -0.00000 1.94036 A16 1.94836 0.00000 0.00000 0.00000 0.00000 1.94836 A17 1.85793 -0.00000 0.00000 -0.00000 -0.00000 1.85793 A18 1.92054 0.00000 0.00000 0.00000 0.00000 1.92055 A19 1.91221 -0.00000 0.00000 -0.00000 -0.00000 1.91221 A20 1.88230 -0.00000 0.00000 -0.00000 -0.00000 1.88230 A21 1.92776 0.00000 0.00000 0.00000 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-0.00440 D121 0.00268 0.00000 0.00000 0.00000 0.00000 0.00268 D122 3.14122 -0.00000 0.00000 -0.00000 -0.00000 3.14122 D123 -3.14048 0.00000 0.00000 0.00000 0.00000 -3.14048 D124 -0.00194 -0.00000 0.00000 -0.00000 -0.00000 -0.00194 Item Value Threshold Converged? Maximum Force 0.023293 0.000002 NO RMS Force 0.001445 0.000001 NO Maximum Displacement 0.044395 0.000006 NO RMS Displacement 0.003137 0.000004 NO Predicted change in Energy=-7.324809D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.754275 -1.551263 2.613217 2 9 0 -3.555943 -0.923068 1.740993 3 9 0 -6.939339 -0.985828 -1.490496 4 8 0 -0.784134 0.306631 -1.222294 5 7 0 -2.202326 2.003460 0.786449 6 7 0 1.568263 -1.038790 0.239403 7 7 0 -1.992480 2.743285 -0.321826 8 7 0 -3.827556 3.466176 0.769355 9 7 0 8.709891 0.783935 -1.739315 10 6 0 -1.506810 -0.180020 -0.117614 11 6 0 -0.868017 -1.539241 0.288157 12 6 0 -1.386812 0.832398 1.046847 13 6 0 -2.976718 -0.397450 -0.489803 14 6 0 -0.780943 -2.488673 -0.909411 15 6 0 0.497335 -1.351347 0.898700 16 6 0 -3.935112 -0.763464 0.453253 17 6 0 -3.420843 -0.237891 -1.803044 18 6 0 2.667250 -0.933116 1.068213 19 6 0 -5.270586 -0.967262 0.153292 20 6 0 -4.752640 -0.433411 -2.157767 21 6 0 -3.305435 2.437178 1.415221 22 6 0 2.412974 -1.173227 2.391072 23 6 0 -5.652749 -0.794806 -1.168530 24 6 0 3.972067 -0.574674 0.480909 25 6 0 -2.990883 3.609226 -0.287334 26 6 0 5.155247 -0.656632 1.226944 27 6 0 4.032894 -0.142901 -0.850167 28 6 0 6.372162 -0.307269 0.663445 29 6 0 5.245629 0.207394 -1.424622 30 6 0 6.418691 0.127028 -0.666666 31 6 0 7.679550 0.488553 -1.257101 32 1 0 -1.520958 -1.972738 1.053034 33 1 0 -0.342073 1.141674 1.130754 34 1 0 -1.717275 0.404625 1.993289 35 1 0 -0.119831 -2.067794 -1.667614 36 1 0 -1.769747 -2.646274 -1.346085 37 1 0 -0.382262 -3.454214 -0.591116 38 1 0 -1.022291 1.243200 -1.338487 39 1 0 -2.694899 0.038236 -2.558735 40 1 0 -5.981031 -1.247035 0.920845 41 1 0 -5.094660 -0.310552 -3.178174 42 1 0 -3.674579 1.982198 2.323888 43 1 0 3.091678 -1.142105 3.230417 44 1 0 -3.111824 4.367693 -1.047250 45 1 0 5.132009 -1.006963 2.253112 46 1 0 3.116298 -0.084010 -1.425092 47 1 0 7.286005 -0.373755 1.242910 48 1 0 5.290136 0.543697 -2.454398 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.442228 0.000000 3 F 8.737956 4.679084 0.000000 4 O 4.530963 4.239830 6.295151 0.000000 5 N 4.971380 3.362737 6.046454 2.987565 0.000000 6 N 2.561288 5.340942 8.681858 3.079041 4.875642 7 N 5.882370 4.487960 6.304244 2.865000 1.348944 8 N 7.040433 4.503700 5.883066 4.817863 2.186596 9 N 9.364268 12.863790 15.750949 9.520066 11.266907 10 C 3.801349 2.864522 5.660963 1.406915 2.463464 11 C 2.835116 3.116945 6.350655 2.386576 3.818298 12 C 3.566456 2.875522 6.369820 2.405962 1.450605 13 C 4.988019 2.363943 4.129157 2.416547 2.827166 14 C 3.955319 4.144441 6.365693 2.812762 5.007547 15 C 1.745152 4.161964 7.819589 2.981555 4.307609 16 C 5.222684 1.351857 3.585106 3.725752 3.281681 17 C 6.217710 3.612191 3.610667 2.754271 3.635094 18 C 2.535472 6.259463 9.941646 4.323823 5.693473 19 C 6.533854 2.337252 2.342460 4.862437 4.317441 20 C 7.371431 4.107576 2.352035 4.143888 4.594654 21 C 5.815849 3.385282 5.776280 4.225242 1.341758 22 C 1.715675 6.009422 10.127559 5.046573 5.828134 23 C 7.478222 3.588645 1.339950 4.991940 4.853623 24 C 3.981789 7.640689 11.095687 5.128260 6.698004 25 C 7.005002 4.997508 6.176764 4.080566 2.086460 26 C 4.700071 8.730411 12.400479 6.496376 7.836071 27 C 4.972711 8.056875 11.023178 4.852249 6.794362 28 C 6.075342 10.005378 13.501702 7.425999 8.881241 29 C 6.290412 9.421610 12.243430 6.033973 7.974128 30 C 6.757211 10.314691 13.429599 7.226457 8.941726 31 C 8.191437 11.713989 14.694903 8.465710 10.204043 32 H 2.790789 2.390870 6.066497 3.303870 4.042954 33 H 3.263676 3.868400 7.410880 2.535656 2.078885 34 H 3.212221 2.281912 6.429624 3.349676 2.061070 35 H 4.399589 4.973517 6.907077 2.505495 5.189828 36 H 4.821392 3.961059 5.431631 3.115511 5.133697 37 H 3.896241 4.681633 7.063786 3.834560 5.915785 38 H 5.155694 4.538206 6.324803 0.973335 2.546729 39 H 6.416572 4.489227 4.495010 2.347154 3.910880 40 H 6.951333 2.580436 2.607900 5.832209 4.986220 41 H 8.324039 5.190475 2.589806 4.773574 5.425724 42 H 5.673077 2.965537 5.832440 4.872125 2.128779 43 H 2.451896 6.815954 11.087504 6.078437 6.625257 44 H 7.961142 5.996973 6.595947 4.684122 3.127177 45 H 4.426115 8.703437 12.638532 6.986039 8.062643 46 H 4.903053 7.432827 10.096207 3.925188 6.126679 47 H 6.777002 10.867276 14.498502 8.465655 9.792239 48 H 7.116433 9.899790 12.362387 6.202503 8.292827 6 7 8 9 10 6 N 0.000000 7 N 5.224745 0.000000 8 N 7.049144 2.254052 0.000000 9 N 7.631547 10.972195 13.064280 0.000000 10 C 3.212635 2.970402 4.412178 10.389423 0.000000 11 C 2.487628 4.469510 5.834776 10.062014 1.555695 12 C 3.589677 2.427259 3.601530 10.474181 1.547694 13 C 4.647571 3.295627 4.151748 11.812442 1.531806 14 C 2.990101 5.402450 6.896400 10.073462 2.546312 15 C 1.295859 4.945186 6.475333 8.886205 2.534067 16 C 5.514406 4.083118 4.242799 12.926636 2.561825 17 C 5.450157 3.622381 4.527998 12.173861 2.550989 18 C 1.380531 6.095999 7.850197 6.880697 4.404102 19 C 6.839765 4.973920 4.702898 14.216272 3.854756 20 C 6.787247 4.591357 4.962923 13.523934 3.842114 21 C 6.100642 2.198837 1.322343 12.532054 3.526238 22 C 2.315445 6.488983 7.943440 7.780857 4.758642 23 C 7.361034 5.160676 5.024212 14.460417 4.321018 24 C 2.460082 6.872340 8.788958 5.405756 5.525584 25 C 6.532023 1.322064 1.355388 12.124299 4.073040 26 C 3.740018 8.065241 9.894326 4.848651 6.813076 27 C 2.839752 6.701817 8.799714 4.850145 5.588053 28 C 4.877743 8.957894 10.875861 3.525473 7.918614 29 C 4.224331 7.748362 9.887157 3.525981 6.888672 30 C 5.070182 8.815413 10.871874 2.613752 7.950428 31 C 6.474575 9.975305 12.057622 1.175323 9.280875 32 H 3.328294 4.934921 5.914613 10.957497 2.141134 33 H 3.032872 2.720108 4.205058 9.502806 2.159145 34 H 3.994286 3.302246 3.914639 11.081606 2.200458 35 H 2.746857 5.335208 7.093016 9.279089 2.808897 36 H 4.029900 5.490543 6.787614 11.033757 2.767795 37 H 3.213811 6.408924 7.849378 10.096907 3.494161 38 H 3.795812 2.055510 4.153809 9.751254 1.936710 39 H 5.211921 3.579727 4.910180 11.458480 2.723649 40 H 7.582847 5.777147 5.184087 15.067332 4.715460 41 H 7.523610 5.206551 5.608228 13.922423 4.717704 42 H 6.399909 3.226222 2.154568 13.088948 3.916036 43 H 3.358218 7.318697 8.669998 7.744171 5.768969 44 H 7.265587 2.101874 2.150595 12.372357 4.911414 45 H 4.093449 8.452988 10.123453 5.652259 7.097753 46 H 2.465474 5.942256 8.101637 5.669246 4.805398 47 H 5.843105 9.912347 11.767777 3.501623 8.899560 48 H 4.859339 7.900794 10.102761 3.501969 7.223767 11 12 13 14 15 11 C 0.000000 12 C 2.543507 0.000000 13 C 2.521017 2.530142 0.000000 14 C 1.530743 3.901735 3.061162 0.000000 15 C 1.507399 2.888027 3.860945 2.489331 0.000000 16 C 3.167990 3.064794 1.393499 3.844735 4.493397 17 C 3.547330 3.661240 1.395460 3.582411 4.887874 18 C 3.670694 4.421868 5.879518 4.268582 2.216345 19 C 4.441616 4.372747 2.449507 4.858078 5.828555 20 C 4.721832 4.816702 2.436657 4.642938 6.143845 21 C 4.798247 2.528266 3.431076 6.003414 5.392659 22 C 3.914220 4.501983 6.160361 4.777519 2.434867 23 C 5.056657 5.074831 2.789212 5.164380 6.512043 24 C 4.939024 5.569356 7.018497 5.309189 3.584904 25 C 5.598612 3.473306 4.011813 6.515764 6.179128 26 C 6.159548 6.711795 8.315242 6.569531 4.720860 27 C 5.221540 5.824353 7.023484 5.355295 4.125416 28 C 7.353829 7.851594 9.420174 7.641944 5.971519 29 C 6.584909 7.105496 8.297392 6.622220 5.511243 30 C 7.535533 8.022441 9.411699 7.663912 6.300669 31 C 8.919679 9.360840 10.720531 8.975784 7.721200 32 H 1.095121 2.808348 2.642180 2.159862 2.117416 33 H 2.859001 1.092782 3.454918 4.187397 2.640758 34 H 2.721640 1.089931 2.897458 4.203993 3.030851 35 H 2.159674 4.169491 3.512704 1.090449 2.734987 36 H 2.170112 4.239566 2.692064 1.092363 3.443190 37 H 2.162453 4.697561 4.010645 1.092029 2.723103 38 H 3.226724 2.447744 2.689198 3.764204 3.747791 39 H 3.732388 3.916887 2.133008 3.573341 4.906644 40 H 5.160289 5.044478 3.426020 5.650877 6.479243 41 H 5.602645 5.736311 3.423531 5.338506 6.998182 42 H 4.941813 2.861250 3.750546 6.230252 5.527074 43 H 4.949121 5.359432 7.156813 5.826544 3.494467 44 H 6.458316 4.456368 4.799540 7.243049 7.037056 45 H 6.335984 6.879924 8.581757 6.867316 4.840789 46 H 4.574679 5.218073 6.172346 4.608342 3.723590 47 H 8.292044 8.758482 10.407995 8.612841 6.867330 48 H 7.055714 7.544780 8.549051 6.959903 6.148610 16 17 18 19 20 16 C 0.000000 17 C 2.373094 0.000000 18 C 6.633110 6.767003 0.000000 19 C 1.383835 2.789405 7.990462 0.000000 20 C 2.755850 1.392027 8.106258 2.427809 0.000000 21 C 3.400880 4.186471 6.866750 4.128498 4.806342 22 C 6.649906 7.245611 1.368308 8.005447 8.519700 23 C 2.362507 2.386246 8.616527 1.386724 1.385422 24 C 7.909481 7.744997 1.475111 9.256786 9.116089 25 C 4.534363 4.157229 7.381385 5.131806 4.790116 26 C 9.123851 9.105245 2.508340 10.485572 10.472456 27 C 8.097724 7.514998 2.483869 9.393681 8.887060 28 C 10.319506 10.099076 3.779139 11.672593 11.477646 29 C 9.420987 8.686151 3.763380 10.698617 10.045572 30 C 10.452198 9.911657 4.266968 11.768985 11.284330 31 C 11.806491 11.137526 5.705381 13.107807 12.498822 32 H 2.765903 3.844013 4.315337 3.985000 4.808590 33 H 4.122923 4.470928 3.655774 5.449155 5.722619 34 H 2.941929 4.210358 4.676470 4.230093 5.210279 35 H 4.555845 3.776714 4.066948 5.572893 4.937041 36 H 3.386945 2.955543 5.333919 4.162100 3.801741 37 H 4.577509 4.587644 4.290552 5.534869 5.538939 38 H 3.965042 2.857008 4.913376 5.015930 4.171061 39 H 3.354537 1.083655 6.546061 3.873019 2.148842 40 H 2.153663 3.872015 8.655231 1.082655 3.413030 41 H 3.838872 2.167470 8.869421 3.400129 1.083191 42 H 3.332539 4.693053 7.091866 3.994752 5.204096 43 H 7.565169 8.280474 2.213355 8.912167 9.542960 44 H 5.409074 4.677405 8.122281 5.879056 5.193854 45 H 9.247242 9.497113 2.735777 10.612483 10.839331 46 H 7.328862 6.549865 2.671927 8.579700 7.910694 47 H 11.255617 11.132515 4.655782 12.617746 12.509882 48 H 9.760549 8.770194 4.633497 10.982344 10.094557 21 22 23 24 25 21 C 0.000000 22 C 6.832826 0.000000 23 C 4.757245 8.824390 0.000000 24 C 7.931344 2.537273 9.767610 0.000000 25 C 2.090773 7.697232 5.220875 8.159528 0.000000 26 C 9.010563 3.023595 11.071142 1.401142 9.319336 27 C 8.101843 3.767140 9.712777 1.400676 7.983025 28 C 10.087271 4.405649 12.173427 2.421834 10.193602 29 C 9.282098 4.948694 10.947358 2.421702 8.983653 30 C 10.209293 5.204440 12.116985 2.792004 10.040403 31 C 11.472067 6.618723 13.394217 4.230433 11.159623 32 H 4.771047 4.231476 4.836793 5.696950 5.925840 33 H 3.246655 3.812801 6.102454 4.688278 3.887928 34 H 2.643423 4.439235 5.188805 5.967824 4.134342 35 H 6.320341 4.867061 5.699365 4.856870 6.509737 36 H 5.985368 5.799256 4.305480 6.371646 6.460913 37 H 6.875960 4.680779 5.931601 5.329275 7.535872 38 H 3.771106 5.616919 5.061966 5.617694 3.252438 39 H 4.681880 7.215165 3.372759 7.352791 4.242503 40 H 4.580027 8.522109 2.162814 9.985478 5.829575 41 H 5.643635 9.387506 2.141176 9.780807 5.305421 42 H 1.081179 6.857078 4.880768 8.270753 3.151688 43 H 7.551771 1.079864 9.794710 2.942253 8.482173 44 H 3.134986 8.546768 5.755207 8.771760 1.080450 45 H 9.151755 2.727605 11.316522 2.161722 9.682171 46 H 7.460725 4.030405 8.801548 2.146144 7.227181 47 H 10.959454 5.069898 13.168284 3.406347 11.127454 48 H 9.614731 5.891050 11.099180 3.406478 9.092245 26 27 28 29 30 26 C 0.000000 27 C 2.416193 0.000000 28 C 1.385809 2.791095 0.000000 29 C 2.790253 1.386878 2.427752 0.000000 30 C 2.407524 2.408020 1.399991 1.398939 0.000000 31 C 3.722101 3.723228 2.455829 2.455826 1.438429 32 H 6.806916 6.149452 8.076318 7.528510 8.390734 33 H 5.784780 4.971370 6.884676 6.214920 7.068815 34 H 6.996078 6.438127 8.228868 7.759062 8.564249 35 H 6.180315 4.649576 7.118937 5.832983 6.969320 36 H 7.650798 6.339043 8.706311 7.573975 8.671986 37 H 6.464969 5.524989 7.556417 6.765742 7.686610 38 H 6.953616 5.264469 7.815985 6.353514 7.554164 39 H 8.742940 6.943718 9.628781 8.022894 9.308348 40 H 11.156118 10.229091 12.391561 11.560903 12.576221 41 H 11.161784 9.421251 12.093223 10.500704 11.792218 42 H 9.280762 8.602082 10.437228 9.837244 10.689208 43 H 2.916831 4.305283 4.248279 5.303776 5.278917 44 H 9.937820 8.451704 10.711104 9.343314 10.438334 45 H 1.084570 3.403675 2.134149 3.874700 3.386235 46 H 3.393892 1.083585 3.874594 2.149178 3.394930 47 H 2.149513 3.875177 1.084117 3.408313 2.156270 48 H 3.874438 2.150728 3.408206 1.084214 2.154817 31 32 33 34 35 31 C 0.000000 32 H 9.800205 0.000000 33 H 8.394930 3.330971 0.000000 34 H 9.943460 2.564073 1.782804 0.000000 35 H 8.217893 3.061718 4.263911 4.697541 0.000000 36 H 9.956117 2.504261 4.745686 4.523511 1.777707 37 H 8.998987 2.488901 4.908017 4.832395 1.774790 38 H 8.734881 4.038601 2.563231 3.505274 3.447527 39 H 10.465478 4.297328 4.512836 4.670215 3.443899 40 H 13.941563 4.520660 6.127629 4.696566 6.459677 41 H 12.942547 5.782502 6.577454 6.217896 5.488043 42 H 11.998779 4.679174 3.638083 2.535562 6.706024 43 H 6.621588 5.167916 4.627620 5.200854 5.929704 44 H 11.469329 6.866084 4.777282 5.186093 7.124070 45 H 4.587824 6.828974 5.986810 6.998055 6.639223 46 H 4.602099 5.586819 4.471574 5.940330 3.803518 47 H 2.673670 8.952955 7.777961 9.067965 8.135560 48 H 2.673174 8.063841 6.703183 8.300908 6.058602 36 37 38 39 40 36 H 0.000000 37 H 1.774221 0.000000 38 H 3.960651 4.799365 0.000000 39 H 3.087559 4.627853 2.395529 0.000000 40 H 4.983147 6.205149 5.991240 4.955608 0.000000 41 H 4.457262 6.227533 4.731044 2.502840 4.297046 42 H 6.206435 6.992222 4.581893 5.345911 4.209062 43 H 6.844001 5.658464 6.594642 8.269943 9.362648 44 H 7.147461 8.297035 3.770069 4.604629 6.605370 45 H 7.954609 6.669772 7.472498 9.246989 11.195188 46 H 5.517688 4.928866 4.347057 5.922002 9.466649 47 H 9.688854 8.464940 8.849065 10.688344 13.299647 48 H 7.825997 7.185487 6.448356 8.001698 11.901184 41 42 43 44 45 41 H 0.000000 42 H 6.127481 0.000000 43 H 10.429652 7.507682 0.000000 44 H 5.509850 4.167955 9.334867 0.000000 45 H 11.600371 9.300327 2.266349 10.379793 0.000000 46 H 8.399074 8.027458 4.774299 7.664850 4.294662 47 H 13.146515 11.262923 4.704565 11.655086 2.461942 48 H 10.444979 10.259991 6.323944 9.337877 4.958851 46 47 48 46 H 0.000000 47 H 4.958694 0.000000 48 H 2.485771 4.300617 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2892577 0.0617257 0.0598279 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3107.3644571882 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : TetraHydroFuran, Eps= 7.425700 Eps(inf)= 1.974025 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-44069.chk" B after Tr= 0.000427 0.000146 -0.000219 Rot= 1.000000 -0.000006 -0.000012 -0.000010 Ang= -0.00 deg. ExpMin= 1.17D-01 ExpMax= 2.19D+04 ExpMxC= 3.30D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 1009 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 1009 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= 41425968. Iteration 1 A*A^-1 deviation from unit magnitude is 4.00D-15 for 3481. Iteration 1 A*A^-1 deviation from orthogonality is 2.52D-15 for 1620 972. Iteration 1 A^-1*A deviation from unit magnitude is 4.00D-15 for 3481. Iteration 1 A^-1*A deviation from orthogonality is 2.00D-15 for 2883 1273. Error on total polarization charges = 0.00946 SCF Done: E(RM062X) = -1794.87932455 A.U. after 10 cycles NFock= 10 Conv=0.84D-08 -V/T= 2.0070 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000038658 0.000001118 0.000002603 2 9 0.000002250 -0.000003899 -0.000000297 3 9 0.000002741 0.000001792 0.000001134 4 8 0.000005336 -0.000001936 0.000005683 5 7 0.000017825 0.000012935 0.000022748 6 7 0.000003077 0.000007614 -0.000011918 7 7 -0.000002590 -0.000002987 -0.000000963 8 7 0.000000217 -0.000004830 0.000005358 9 7 -0.035992544 -0.010315135 0.016846143 10 6 0.000002528 0.000003150 -0.000006029 11 6 -0.000000326 -0.000001241 -0.000004020 12 6 -0.000003203 -0.000007242 -0.000006787 13 6 -0.000004463 0.000011352 0.000009028 14 6 0.000010010 -0.000001741 -0.000002263 15 6 0.000018234 -0.000003381 -0.000014573 16 6 -0.000002374 0.000004569 0.000000508 17 6 0.000001829 -0.000008723 -0.000002564 18 6 0.000014490 -0.000002051 -0.000043989 19 6 0.000000921 -0.000000801 0.000000329 20 6 0.000000521 0.000002870 0.000000363 21 6 -0.000010763 -0.000008811 -0.000004036 22 6 -0.000013016 0.000002328 0.000028134 23 6 -0.000002582 -0.000000115 -0.000000231 24 6 -0.000100462 -0.000023210 0.000046449 25 6 -0.000000190 -0.000001322 0.000003519 26 6 0.000168635 0.000017529 -0.000007805 27 6 0.000101703 0.000058334 -0.000114394 28 6 -0.000012569 -0.000135940 0.000418714 29 6 -0.000373781 0.000029043 -0.000246214 30 6 0.000899965 0.000257011 -0.000415278 31 6 0.035218981 0.010098945 -0.016485855 32 1 -0.000009970 0.000000678 -0.000009926 33 1 -0.000000132 0.000002907 -0.000000798 34 1 0.000003641 -0.000003885 0.000002169 35 1 -0.000003470 0.000003891 -0.000004233 36 1 0.000000268 -0.000000285 0.000001401 37 1 0.000002975 0.000001634 -0.000004854 38 1 -0.000006853 0.000001286 -0.000002869 39 1 -0.000000990 0.000003455 0.000000525 40 1 0.000000251 -0.000000860 -0.000000036 41 1 -0.000000239 0.000002665 0.000000712 42 1 0.000002989 0.000000472 0.000006076 43 1 0.000002076 -0.000005149 0.000003096 44 1 -0.000000314 0.000001007 0.000005825 45 1 0.000019639 0.000002256 -0.000013125 46 1 0.000013142 0.000005696 -0.000010986 47 1 -0.000009435 -0.000001535 -0.000007041 48 1 -0.000002638 0.000000541 0.000010567 ------------------------------------------------------------------- Cartesian Forces: Max 0.035992544 RMS 0.004788098 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.041057350 RMS 0.002547103 Search for a local minimum. Step number 173 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 63 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Use linear search instead of GDIIS. Skip linear search -- no minimum in search direction. Steepest descent instead of Quadratic search. Steepest descent step scaled to max of 0.05000. Iteration 1 RMS(Cart)= 0.00313889 RMS(Int)= 0.00000014 Iteration 2 RMS(Cart)= 0.00000028 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29786 0.00002 0.00000 0.00002 0.00002 3.29788 R2 3.24216 -0.00004 0.00000 -0.00005 -0.00005 3.24211 R3 2.55464 0.00000 0.00000 0.00000 0.00000 2.55464 R4 2.53214 -0.00000 0.00000 -0.00000 -0.00000 2.53213 R5 2.65868 -0.00000 0.00000 -0.00000 -0.00000 2.65868 R6 1.83934 0.00000 0.00000 0.00000 0.00000 1.83934 R7 2.54913 0.00000 0.00000 0.00000 0.00000 2.54914 R8 2.74125 -0.00000 0.00000 -0.00001 -0.00001 2.74124 R9 2.53556 0.00000 0.00000 0.00000 0.00000 2.53556 R10 2.44882 -0.00002 0.00000 -0.00003 -0.00003 2.44879 R11 2.60882 -0.00002 0.00000 -0.00002 -0.00002 2.60880 R12 2.49834 -0.00000 0.00000 -0.00000 -0.00000 2.49834 R13 2.49887 -0.00000 0.00000 -0.00000 -0.00000 2.49886 R14 2.56131 0.00000 0.00000 0.00000 0.00000 2.56131 R15 2.22104 -0.04106 0.00000 -0.05000 -0.05000 2.17104 R16 2.93984 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2.62053 R35 2.04592 -0.00000 0.00000 -0.00000 -0.00000 2.04592 R36 2.61807 0.00000 0.00000 0.00000 0.00000 2.61807 R37 2.04693 -0.00000 0.00000 -0.00000 -0.00000 2.04693 R38 2.04313 0.00000 0.00000 0.00000 0.00000 2.04313 R39 2.04065 0.00000 0.00000 0.00001 0.00001 2.04065 R40 2.64778 0.00013 0.00000 0.00015 0.00015 2.64793 R41 2.64689 0.00012 0.00000 0.00015 0.00015 2.64704 R42 2.04175 -0.00000 0.00000 -0.00000 -0.00000 2.04175 R43 2.61880 -0.00016 0.00000 -0.00019 -0.00019 2.61861 R44 2.04954 -0.00001 0.00000 -0.00002 -0.00002 2.04953 R45 2.62082 -0.00015 0.00000 -0.00019 -0.00019 2.62063 R46 2.04768 -0.00001 0.00000 -0.00001 -0.00001 2.04767 R47 2.64560 0.00030 0.00000 0.00037 0.00037 2.64597 R48 2.04868 -0.00001 0.00000 -0.00001 -0.00001 2.04867 R49 2.64361 0.00031 0.00000 0.00038 0.00038 2.64399 R50 2.04887 -0.00001 0.00000 -0.00001 -0.00001 2.04885 R51 2.71824 -0.00088 0.00000 -0.00107 -0.00107 2.71716 A1 1.56069 0.00000 0.00000 0.00001 0.00001 1.56070 A2 1.87641 -0.00000 0.00000 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0.00001 2.10988 A59 2.25183 0.00001 0.00000 0.00002 0.00002 2.25185 A60 2.06681 -0.00000 0.00000 -0.00000 -0.00000 2.06681 A61 2.08225 -0.00000 0.00000 -0.00000 -0.00000 2.08225 A62 2.13413 0.00000 0.00000 0.00000 0.00000 2.13413 A63 2.11853 -0.00004 0.00000 -0.00004 -0.00004 2.11848 A64 2.08481 -0.00006 0.00000 -0.00007 -0.00007 2.08474 A65 2.07985 0.00009 0.00000 0.00011 0.00011 2.07996 A66 2.00136 0.00000 0.00000 0.00000 0.00000 2.00136 A67 2.12467 -0.00000 0.00000 -0.00000 -0.00000 2.12466 A68 2.15715 0.00000 0.00000 0.00000 0.00000 2.15715 A69 2.10630 0.00001 0.00000 0.00001 0.00001 2.10631 A70 2.09969 0.00001 0.00000 0.00002 0.00002 2.09971 A71 2.07713 -0.00002 0.00000 -0.00003 -0.00003 2.07710 A72 2.10535 0.00001 0.00000 0.00001 0.00001 2.10537 A73 2.07628 0.00001 0.00000 0.00001 0.00001 2.07629 A74 2.10155 -0.00002 0.00000 -0.00003 -0.00003 2.10152 A75 2.08715 -0.00009 0.00000 -0.00011 -0.00011 2.08704 A76 2.10297 0.00004 0.00000 0.00005 0.00005 2.10302 A77 2.09305 0.00005 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0.00000 1.25941 D48 -3.04164 0.00000 0.00000 0.00000 0.00000 -3.04164 D49 0.10144 0.00001 0.00000 0.00001 0.00001 0.10144 D50 1.18363 0.00001 0.00000 0.00001 0.00001 1.18364 D51 -1.95647 0.00001 0.00000 0.00001 0.00001 -1.95647 D52 -0.93524 0.00000 0.00000 0.00000 0.00000 -0.93524 D53 2.20784 0.00001 0.00000 0.00001 0.00001 2.20785 D54 1.10741 -0.00000 0.00000 -0.00000 -0.00000 1.10741 D55 -0.99349 -0.00000 0.00000 -0.00000 -0.00000 -0.99349 D56 -3.08648 -0.00000 0.00000 -0.00000 -0.00000 -3.08648 D57 -1.06033 -0.00000 0.00000 -0.00000 -0.00000 -1.06033 D58 3.12195 -0.00000 0.00000 -0.00000 -0.00000 3.12195 D59 1.02897 -0.00000 0.00000 -0.00000 -0.00000 1.02897 D60 -3.12703 -0.00000 0.00000 -0.00000 -0.00000 -3.12704 D61 1.05525 -0.00000 0.00000 -0.00000 -0.00000 1.05525 D62 -1.03774 -0.00000 0.00000 -0.00000 -0.00000 -1.03774 D63 1.85905 0.00001 0.00000 0.00001 0.00001 1.85905 D64 -1.28458 0.00001 0.00000 0.00001 0.00001 -1.28457 D65 -2.26104 0.00001 0.00000 0.00001 0.00001 -2.26103 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0.02084 D103 0.00791 0.00000 0.00000 0.00000 0.00000 0.00791 D104 -3.12082 0.00000 0.00000 0.00000 0.00000 -3.12082 D105 3.13522 -0.00000 0.00000 -0.00000 -0.00000 3.13522 D106 -0.00369 -0.00000 0.00000 -0.00000 -0.00000 -0.00370 D107 -0.00631 -0.00000 0.00000 -0.00000 -0.00000 -0.00631 D108 3.13796 -0.00000 0.00000 -0.00000 -0.00000 3.13796 D109 -0.00424 0.00000 0.00000 0.00000 0.00000 -0.00424 D110 -3.13945 0.00000 0.00000 0.00000 0.00000 -3.13945 D111 3.12465 0.00000 0.00000 0.00000 0.00000 3.12465 D112 -0.01056 0.00000 0.00000 0.00000 0.00000 -0.01056 D113 0.00108 0.00000 0.00000 0.00000 0.00000 0.00108 D114 -3.13894 0.00000 0.00000 0.00000 0.00000 -3.13894 D115 3.13995 -0.00000 0.00000 -0.00000 -0.00000 3.13995 D116 -0.00007 0.00000 0.00000 0.00000 0.00000 -0.00007 D117 -0.00111 -0.00000 0.00000 -0.00000 -0.00000 -0.00111 D118 -3.13965 -0.00000 0.00000 -0.00000 -0.00000 -3.13965 D119 3.13414 -0.00000 0.00000 -0.00000 -0.00000 3.13414 D120 -0.00440 -0.00000 0.00000 -0.00000 -0.00000 -0.00440 D121 0.00268 0.00000 0.00000 0.00000 0.00000 0.00268 D122 3.14122 0.00000 0.00000 0.00000 0.00000 3.14122 D123 -3.14048 -0.00000 0.00000 -0.00000 -0.00000 -3.14048 D124 -0.00194 0.00000 0.00000 0.00000 0.00000 -0.00194 Item Value Threshold Converged? Maximum Force 0.041057 0.000002 NO RMS Force 0.002547 0.000001 NO Maximum Displacement 0.044424 0.000006 NO RMS Displacement 0.003139 0.000004 NO Predicted change in Energy=-1.966747D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.755061 -1.551111 2.612913 2 9 0 -3.555218 -0.923059 1.740985 3 9 0 -6.938849 -0.985975 -1.490254 4 8 0 -0.783680 0.306748 -1.222500 5 7 0 -2.201803 2.003511 0.786342 6 7 0 1.568849 -1.038571 0.239039 7 7 0 -1.992069 2.743338 -0.321953 8 7 0 -3.827102 3.466150 0.769354 9 7 0 8.686383 0.777732 -1.729036 10 6 0 -1.506260 -0.179934 -0.117771 11 6 0 -0.867384 -1.539131 0.287948 12 6 0 -1.386221 0.832488 1.046682 13 6 0 -2.976184 -0.397426 -0.489855 14 6 0 -0.780343 -2.488552 -0.909632 15 6 0 0.497997 -1.351184 0.898402 16 6 0 -3.934492 -0.763476 0.453272 17 6 0 -3.420410 -0.237892 -1.803066 18 6 0 2.667861 -0.932864 1.067791 19 6 0 -5.269978 -0.967332 0.153411 20 6 0 -4.752224 -0.433469 -2.157689 21 6 0 -3.304889 2.437180 1.415190 22 6 0 2.413706 -1.173003 2.390677 23 6 0 -5.652246 -0.794898 -1.168384 24 6 0 3.972574 -0.574360 0.480421 25 6 0 -2.990510 3.609232 -0.287396 26 6 0 5.155850 -0.656304 1.226457 27 6 0 4.033193 -0.142539 -0.850731 28 6 0 6.372655 -0.306912 0.662985 29 6 0 5.245730 0.207828 -1.425322 30 6 0 6.418995 0.127473 -0.667309 31 6 0 7.679288 0.488935 -1.257607 32 1 0 -1.520258 -1.972662 1.052863 33 1 0 -0.341489 1.141810 1.130514 34 1 0 -1.716597 0.404700 1.993149 35 1 0 -0.119300 -2.067639 -1.667876 36 1 0 -1.769169 -2.646193 -1.346241 37 1 0 -0.381598 -3.454078 -0.591370 38 1 0 -1.021887 1.243307 -1.338677 39 1 0 -2.694534 0.038263 -2.558811 40 1 0 -5.980355 -1.247131 0.921017 41 1 0 -5.094324 -0.310630 -3.178072 42 1 0 -3.673948 1.982191 2.323886 43 1 0 3.092467 -1.141859 3.229978 44 1 0 -3.111540 4.367689 -1.047308 45 1 0 5.132675 -1.006662 2.252609 46 1 0 3.116525 -0.083696 -1.425539 47 1 0 7.286537 -0.373368 1.242380 48 1 0 5.290117 0.544154 -2.455088 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.442209 0.000000 3 F 8.737941 4.679083 0.000000 4 O 4.530978 4.239822 6.295151 0.000000 5 N 4.971393 3.362720 6.046447 2.987561 0.000000 6 N 2.561294 5.340904 8.681829 3.079022 4.875615 7 N 5.882385 4.487941 6.304232 2.864988 1.348944 8 N 7.040443 4.503681 5.883045 4.817853 2.186594 9 N 9.337125 12.837076 15.726270 9.495288 11.241986 10 C 3.801360 2.864514 5.660957 1.406914 2.463460 11 C 2.835125 3.116940 6.350644 2.386573 3.818296 12 C 3.566471 2.875508 6.369814 2.405960 1.450602 13 C 4.988021 2.363941 4.129153 2.416547 2.827161 14 C 3.955324 4.144451 6.365694 2.812757 5.007545 15 C 1.745165 4.161945 7.819574 2.981553 4.307604 16 C 5.222675 1.351858 3.585102 3.725749 3.281671 17 C 6.217715 3.612191 3.610664 2.754275 3.635096 18 C 2.535436 6.259393 9.941595 4.323796 5.693430 19 C 6.533839 2.337253 2.342458 4.862436 4.317431 20 C 7.371429 4.107576 2.352034 4.143892 4.594653 21 C 5.815859 3.385265 5.776267 4.225239 1.341759 22 C 1.715651 6.009378 10.127531 5.046582 5.828126 23 C 7.478211 3.588645 1.339948 4.991942 4.853617 24 C 3.981703 7.640567 11.095591 5.128181 6.697905 25 C 7.005015 4.997488 6.176745 4.080553 2.086459 26 C 4.699987 8.730326 12.400441 6.496374 7.836030 27 C 4.972631 8.056686 11.022980 4.852045 6.794168 28 C 6.075164 10.005218 13.501619 7.425952 8.881137 29 C 6.290256 9.421310 12.243094 6.033632 7.973813 30 C 6.757045 10.314477 13.429408 7.226265 8.941520 31 C 8.190704 11.713215 14.694197 8.465002 10.203315 32 H 2.790795 2.390867 6.066476 3.303867 4.042956 33 H 3.263703 3.868387 7.410874 2.535653 2.078883 34 H 3.212226 2.281898 6.429618 3.349675 2.061069 35 H 4.399598 4.973523 6.907083 2.505489 5.189823 36 H 4.821394 3.961076 5.431635 3.115504 5.133695 37 H 3.896243 4.681645 7.063785 3.834554 5.915785 38 H 5.155714 4.538196 6.324802 0.973336 2.546726 39 H 6.416584 4.489227 4.495007 2.347163 3.910886 40 H 6.951313 2.580438 2.607900 5.832207 4.986207 41 H 8.324038 5.190475 2.589806 4.773580 5.425726 42 H 5.673084 2.965527 5.832431 4.872126 2.128781 43 H 2.451882 6.815915 11.087480 6.078449 6.625256 44 H 7.961157 5.996952 6.595924 4.684107 3.127176 45 H 4.426031 8.703347 12.638479 6.986036 8.062609 46 H 4.902950 7.432601 10.095982 3.924955 6.126456 47 H 6.776844 10.867126 14.498420 8.465613 9.792146 48 H 7.116285 9.899479 12.362031 6.202149 8.292494 6 7 8 9 10 6 N 0.000000 7 N 5.224719 0.000000 8 N 7.049115 2.254053 0.000000 9 N 7.604706 10.948645 13.040584 0.000000 10 C 3.212611 2.970391 4.412168 10.363554 0.000000 11 C 2.487606 4.469501 5.834768 10.035464 1.555695 12 C 3.589650 2.427254 3.601525 10.448204 1.547695 13 C 4.647546 3.295614 4.151732 11.786943 1.531805 14 C 2.990083 5.402437 6.896391 10.047832 2.546314 15 C 1.295844 4.945180 6.475325 8.859197 2.534064 16 C 5.514376 4.083103 4.242779 12.900554 2.561821 17 C 5.450137 3.622373 4.527987 12.149544 2.550989 18 C 1.380519 6.095966 7.850155 6.853538 4.404061 19 C 6.839735 4.973905 4.702876 14.190450 3.854752 20 C 6.787225 4.591350 4.962909 13.499886 3.842113 21 C 6.100615 2.198839 1.322341 12.507219 3.526234 22 C 2.315470 6.488986 7.943431 7.753959 4.758638 23 C 7.361008 5.160664 5.024192 14.435504 4.321015 24 C 2.460010 6.872255 8.788864 5.378647 5.525488 25 C 6.531995 1.322063 1.355389 12.101469 4.073027 26 C 3.740012 8.065226 9.894290 4.822454 6.813045 27 C 2.839624 6.701617 8.799519 4.823950 5.587859 28 C 4.877664 8.957831 10.875768 3.500222 7.918523 29 C 4.224104 7.748030 9.886836 3.500732 6.888353 30 C 5.070013 8.815215 10.871672 2.586725 7.950230 31 C 6.473846 9.974614 12.056923 1.148864 9.280135 32 H 3.328276 4.934915 5.914607 10.930651 2.141134 33 H 3.032850 2.720104 4.205055 9.476922 2.159147 34 H 3.994257 3.302243 3.914636 11.055125 2.200460 35 H 2.746844 5.335192 7.093003 9.254184 2.808898 36 H 4.029880 5.490528 6.787604 11.008558 2.767796 37 H 3.213798 6.408913 7.849370 10.071285 3.494163 38 H 3.795797 2.055498 4.153799 9.727263 1.936709 39 H 5.211907 3.579724 4.910173 11.435060 2.723652 40 H 7.582815 5.777131 5.184064 15.041145 4.715455 41 H 7.523591 5.206546 5.608216 13.899357 4.717703 42 H 6.399884 3.226225 2.154567 13.063486 3.916037 43 H 3.358243 7.318708 8.669997 7.718066 5.768970 44 H 7.265561 2.101873 2.150596 12.350852 4.911399 45 H 4.093450 8.452979 10.123423 5.627290 7.097721 46 H 2.465341 5.942033 8.101414 5.644244 4.805170 47 H 5.843042 9.912291 11.767694 3.480505 8.899478 48 H 4.859133 7.900437 10.102413 3.480852 7.223440 11 12 13 14 15 11 C 0.000000 12 C 2.543511 0.000000 13 C 2.521013 2.530141 0.000000 14 C 1.530743 3.901738 3.061167 0.000000 15 C 1.507396 2.888024 3.860938 2.489327 0.000000 16 C 3.167985 3.064787 1.393498 3.844744 4.493384 17 C 3.547323 3.661243 1.395460 3.582408 4.887869 18 C 3.670650 4.421821 5.879473 4.268546 2.216302 19 C 4.441609 4.372740 2.449505 4.858086 5.828541 20 C 4.721823 4.816702 2.436655 4.642936 6.143836 21 C 4.798246 2.528265 3.431069 6.003414 5.392654 22 C 3.914214 4.501973 6.160349 4.777516 2.434866 23 C 5.056648 5.074827 2.789210 5.164383 6.512031 24 C 4.938929 5.569251 7.018403 5.309105 3.584808 25 C 5.598601 3.473300 4.011795 6.515749 6.179119 26 C 6.159507 6.711744 8.315210 6.569505 4.720812 27 C 5.221371 5.824166 7.023288 5.355127 4.125276 28 C 7.353719 7.851472 9.420086 7.641862 5.971393 29 C 6.584627 7.105194 8.297066 6.621930 5.511005 30 C 7.535344 8.022232 9.411503 7.663731 6.300484 31 C 8.918934 9.360087 10.719802 8.975070 7.720450 32 H 1.095120 2.808357 2.642172 2.159862 2.117415 33 H 2.859009 1.092783 3.454918 4.187400 2.640763 34 H 2.721645 1.089931 2.897460 4.204000 3.030845 35 H 2.159675 4.169490 3.512710 1.090449 2.734986 36 H 2.170109 4.239569 2.692069 1.092362 3.443184 37 H 2.162454 4.697566 4.010649 1.092029 2.723100 38 H 3.226723 2.447743 2.689196 3.764200 3.747793 39 H 3.732383 3.916893 2.133009 3.573333 4.906642 40 H 5.160283 5.044469 3.426019 5.650888 6.479227 41 H 5.602636 5.736313 3.423530 5.338501 6.998175 42 H 4.941817 2.861252 3.750545 6.230260 5.527071 43 H 4.949120 5.359429 7.156806 5.826544 3.494473 44 H 6.458302 4.456363 4.799520 7.243029 7.037048 45 H 6.335939 6.879880 8.581718 6.867281 4.840745 46 H 4.574479 5.217853 6.172117 4.608153 3.723428 47 H 8.291946 8.758374 10.407913 8.612764 6.867221 48 H 7.055433 7.544470 8.548710 6.959614 6.148383 16 17 18 19 20 16 C 0.000000 17 C 2.373095 0.000000 18 C 6.633054 6.766968 0.000000 19 C 1.383834 2.789406 7.990405 0.000000 20 C 2.755850 1.392026 8.106219 2.427810 0.000000 21 C 3.400866 4.186469 6.866705 4.128482 4.806337 22 C 6.649878 7.245607 1.368316 8.005415 8.519689 23 C 2.362506 2.386245 8.616478 1.386724 1.385422 24 C 7.909374 7.744916 1.475061 9.256680 9.116007 25 C 4.534343 4.157214 7.381350 5.131785 4.790101 26 C 9.123794 9.105235 2.508335 10.485516 10.472441 27 C 8.097531 7.514801 2.483843 9.393486 8.886863 28 C 10.319385 10.099024 3.779045 11.672477 11.477594 29 C 9.420670 8.685813 3.763269 10.698295 10.045233 30 C 10.451995 9.911474 4.266836 11.768784 11.284150 31 C 11.805742 11.136835 5.704681 13.107066 12.498139 32 H 2.765894 3.844000 4.315292 3.984985 4.808572 33 H 4.122917 4.470931 3.655734 5.449148 5.722619 34 H 2.941924 4.210362 4.676413 4.230086 5.210280 35 H 4.555854 3.776715 4.066922 5.572903 4.937045 36 H 3.386960 2.955537 5.333881 4.162114 3.801738 37 H 4.577518 4.587639 4.290518 5.534877 5.538935 38 H 3.965038 2.857012 4.913355 5.015927 4.171064 39 H 3.354538 1.083655 6.546038 3.873019 2.148841 40 H 2.153663 3.872016 8.655169 1.082655 3.413032 41 H 3.838872 2.167469 8.869389 3.400130 1.083191 42 H 3.332531 4.693057 7.091817 3.994742 5.204096 43 H 7.565146 8.280475 2.213373 8.912139 9.542954 44 H 5.409052 4.677386 8.122252 5.879033 5.193834 45 H 9.247177 9.497093 2.735790 10.612417 10.839305 46 H 7.328634 6.549643 2.671906 8.579471 7.910474 47 H 11.255504 11.132466 4.655715 12.617635 12.509830 48 H 9.760219 8.769835 4.633410 10.982006 10.094197 21 22 23 24 25 21 C 0.000000 22 C 6.832813 0.000000 23 C 4.757233 8.824367 0.000000 24 C 7.931244 2.537227 9.767515 0.000000 25 C 2.090774 7.697233 5.220856 8.159443 0.000000 26 C 9.010514 3.023531 11.071106 1.401223 9.319320 27 C 8.101654 3.767138 9.712580 1.400753 7.982828 28 C 10.087156 4.405486 12.173343 2.421827 10.193540 29 C 9.281789 4.948626 10.947025 2.421693 8.983322 30 C 10.209088 5.204312 12.116794 2.791922 10.040207 31 C 11.471341 6.618034 13.393505 4.229783 11.158950 32 H 4.771048 4.231462 4.836775 5.696853 5.925831 33 H 3.246655 3.812803 6.102451 4.688176 3.887924 34 H 2.643423 4.439209 5.188801 5.967710 4.134339 35 H 6.320338 4.867067 5.699373 4.856798 6.509718 36 H 5.985367 5.799249 4.305486 6.371561 6.460895 37 H 6.875961 4.680773 5.931602 5.329195 7.535858 38 H 3.771102 5.616933 5.061966 5.617621 3.252424 39 H 4.681882 7.215172 3.372759 7.352724 4.242493 40 H 4.580008 8.522069 2.162815 9.985366 5.829553 41 H 5.643633 9.387501 2.141176 9.780734 5.305408 42 H 1.081180 6.857057 4.880762 8.270648 3.151689 43 H 7.551765 1.079867 9.794691 2.942229 8.482181 44 H 3.134987 8.546774 5.755184 8.771686 1.080450 45 H 9.151711 2.727550 11.316473 2.161799 9.682161 46 H 7.460504 4.030391 8.801322 2.146219 7.226961 47 H 10.959350 5.069762 13.168203 3.406366 11.127399 48 H 9.614402 5.890994 11.098827 3.406494 9.091885 26 27 28 29 30 26 C 0.000000 27 C 2.416407 0.000000 28 C 1.385709 2.791315 0.000000 29 C 2.790472 1.386779 2.428156 0.000000 30 C 2.407528 2.408028 1.400186 1.399139 0.000000 31 C 3.721544 3.722676 2.455471 2.455474 1.437861 32 H 6.806860 6.149296 8.076187 7.528248 8.390548 33 H 5.784734 4.971190 6.884555 6.214630 7.068606 34 H 6.996003 6.437951 8.228713 7.758782 8.564038 35 H 6.180310 4.649401 7.118887 5.832677 6.969143 36 H 7.650772 6.338866 8.706235 7.573671 8.671805 37 H 6.464933 5.524848 7.556322 6.765490 7.686439 38 H 6.953623 5.264266 7.815951 6.353169 7.553976 39 H 8.742951 6.943525 9.628760 8.022552 9.308176 40 H 11.156049 10.228899 12.391426 11.560588 12.576017 41 H 11.161784 9.421059 12.093194 10.500364 11.792048 42 H 9.280697 8.601901 10.437088 9.836950 10.689000 43 H 2.916746 4.305322 4.248084 5.303774 5.278810 44 H 9.937819 8.451509 10.711067 9.342982 10.438148 45 H 1.084562 3.403864 2.134034 3.874912 3.386267 46 H 3.394085 1.083581 3.874809 2.149070 3.394969 47 H 2.149450 3.875389 1.084110 3.408711 2.156475 48 H 3.874648 2.150666 3.408604 1.084207 2.155027 31 32 33 34 35 31 C 0.000000 32 H 9.799458 0.000000 33 H 8.394178 3.330985 0.000000 34 H 9.942694 2.564086 1.782805 0.000000 35 H 8.217199 3.061719 4.263908 4.697544 0.000000 36 H 9.955412 2.504256 4.745688 4.523520 1.777707 37 H 8.998284 2.488903 4.908022 4.832404 1.774790 38 H 8.734192 4.038601 2.563229 3.505274 3.447521 39 H 10.464818 4.297317 4.512843 4.670222 3.443896 40 H 13.940810 4.520647 6.127621 4.696557 6.459688 41 H 12.941896 5.782483 6.577457 6.217898 5.488045 42 H 11.998036 4.679182 3.638085 2.535565 6.706028 43 H 6.620939 5.167910 4.627629 5.200835 5.929713 44 H 11.468694 6.866072 4.777278 5.186090 7.124047 45 H 4.587337 6.828914 5.986778 6.997985 6.639210 46 H 4.601621 5.586629 4.471368 5.940120 3.803330 47 H 2.673528 8.952837 7.777857 9.067825 8.135512 48 H 2.673041 8.063578 6.702889 8.300620 6.058296 36 37 38 39 40 36 H 0.000000 37 H 1.774221 0.000000 38 H 3.960644 4.799361 0.000000 39 H 3.087544 4.627844 2.395539 0.000000 40 H 4.983164 6.205160 5.991235 4.955609 0.000000 41 H 4.457254 6.227525 4.731050 2.502839 4.297047 42 H 6.206444 6.992231 4.581893 5.345918 4.209047 43 H 6.843998 5.658462 6.594660 8.269955 9.362611 44 H 7.147437 8.297017 3.770053 4.604613 6.605346 45 H 7.954573 6.669728 7.472506 9.246990 11.195107 46 H 5.517489 4.928709 4.346831 5.921789 9.466421 47 H 9.688782 8.464851 8.849034 10.688324 13.299517 48 H 7.825687 7.185239 6.447991 8.001333 11.900854 41 42 43 44 45 41 H 0.000000 42 H 6.127482 0.000000 43 H 10.429650 7.507667 0.000000 44 H 5.509832 4.167955 9.334881 0.000000 45 H 11.600357 9.300266 2.266270 10.379797 0.000000 46 H 8.398864 8.027241 4.774320 7.664638 4.294823 47 H 13.146484 11.262795 4.704396 11.655055 2.461858 48 H 10.444615 10.259678 6.323945 9.337511 4.959055 46 47 48 46 H 0.000000 47 H 4.958902 0.000000 48 H 2.485693 4.301024 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2894043 0.0617731 0.0598756 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3108.2423947404 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : TetraHydroFuran, Eps= 7.425700 Eps(inf)= 1.974025 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-44069.chk" B after Tr= -0.000429 -0.000142 0.000225 Rot= 1.000000 0.000005 0.000012 0.000010 Ang= 0.00 deg. ExpMin= 1.17D-01 ExpMax= 2.19D+04 ExpMxC= 3.30D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 1009 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 1009 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= 41381388. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 2279. Iteration 1 A*A^-1 deviation from orthogonality is 2.79D-15 for 3436 3138. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 2938. Iteration 1 A^-1*A deviation from orthogonality is 2.44D-15 for 2277 86. Error on total polarization charges = 0.00945 SCF Done: E(RM062X) = -1794.87981426 A.U. after 10 cycles NFock= 10 Conv=0.79D-08 -V/T= 2.0070 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000019747 -0.000012326 -0.000005903 2 9 -0.000000025 -0.000003706 -0.000000762 3 9 -0.000001957 0.000001208 -0.000000119 4 8 0.000001965 0.000003813 0.000000770 5 7 0.000015162 0.000015675 0.000021445 6 7 -0.000001726 -0.000003220 0.000004289 7 7 -0.000004611 -0.000002508 0.000001984 8 7 -0.000001994 -0.000000924 0.000003111 9 7 0.020417518 0.005857510 -0.009559545 10 6 0.000004086 -0.000003797 -0.000003935 11 6 0.000003394 -0.000000564 -0.000001643 12 6 0.000000156 -0.000010865 -0.000005486 13 6 -0.000003507 0.000014673 0.000007288 14 6 0.000005186 0.000001737 -0.000001676 15 6 -0.000013977 -0.000013274 0.000019709 16 6 -0.000000319 0.000004406 0.000001116 17 6 0.000001512 -0.000008785 -0.000001051 18 6 -0.000005170 -0.000011988 0.000021719 19 6 -0.000000292 -0.000001000 -0.000000236 20 6 -0.000001036 0.000002253 0.000000722 21 6 -0.000006612 -0.000010952 -0.000005525 22 6 0.000003687 0.000015924 -0.000015279 23 6 0.000001444 0.000000496 0.000000362 24 6 0.000056282 0.000016622 -0.000028557 25 6 -0.000001611 -0.000000669 0.000004261 26 6 -0.000093508 -0.000023463 -0.000001681 27 6 -0.000059824 -0.000017449 0.000068019 28 6 0.000006992 0.000079375 -0.000239101 29 6 0.000211549 -0.000013017 0.000138637 30 6 -0.000510727 -0.000144705 0.000234049 31 6 -0.019979795 -0.005726874 0.009353027 32 1 -0.000011294 0.000000540 -0.000010390 33 1 -0.000000723 0.000000483 -0.000000686 34 1 0.000005238 -0.000004126 0.000001364 35 1 -0.000002969 0.000003534 -0.000003552 36 1 -0.000001186 -0.000002096 -0.000001357 37 1 0.000003450 0.000001776 -0.000004092 38 1 -0.000005978 -0.000001652 -0.000002503 39 1 -0.000000328 0.000003596 0.000001071 40 1 0.000000081 -0.000000917 -0.000000107 41 1 -0.000000587 0.000002604 0.000000537 42 1 0.000003298 0.000000250 0.000005797 43 1 0.000000410 -0.000003459 -0.000004912 44 1 -0.000000450 0.000001149 0.000005856 45 1 -0.000010239 -0.000007638 0.000003356 46 1 -0.000007782 -0.000001352 0.000004933 47 1 0.000005974 -0.000001769 0.000000866 48 1 0.000000591 0.000005475 -0.000006191 ------------------------------------------------------------------- Cartesian Forces: Max 0.020417518 RMS 0.002716373 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.023292552 RMS 0.001445018 Search for a local minimum. Step number 174 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 63 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Use linear search instead of GDIIS. Skip linear search -- no minimum in search direction. Steepest descent instead of Quadratic search. Steepest descent step scaled to max of 0.05000. Iteration 1 RMS(Cart)= 0.00313709 RMS(Int)= 0.00000013 Iteration 2 RMS(Cart)= 0.00000036 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29788 -0.00001 0.00000 -0.00003 -0.00003 3.29786 R2 3.24211 0.00002 0.00000 0.00005 0.00005 3.24216 R3 2.55464 -0.00000 0.00000 -0.00000 -0.00000 2.55464 R4 2.53213 0.00000 0.00000 0.00000 0.00000 2.53214 R5 2.65868 0.00000 0.00000 0.00000 0.00000 2.65868 R6 1.83934 -0.00000 0.00000 -0.00000 -0.00000 1.83934 R7 2.54914 -0.00000 0.00000 -0.00000 -0.00000 2.54913 R8 2.74124 0.00000 0.00000 0.00001 0.00001 2.74125 R9 2.53556 -0.00000 0.00000 -0.00000 -0.00000 2.53556 R10 2.44879 0.00001 0.00000 0.00003 0.00003 2.44882 R11 2.60880 0.00001 0.00000 0.00002 0.00002 2.60882 R12 2.49834 0.00000 0.00000 0.00000 0.00000 2.49834 R13 2.49886 0.00000 0.00000 0.00000 0.00000 2.49887 R14 2.56131 -0.00000 0.00000 -0.00000 -0.00000 2.56131 R15 2.17104 0.02329 0.00000 0.05000 0.05000 2.22104 R16 2.93984 0.00000 0.00000 0.00000 0.00000 2.93984 R17 2.92472 -0.00000 0.00000 -0.00000 -0.00000 2.92472 R18 2.89469 0.00000 0.00000 0.00000 0.00000 2.89469 R19 2.89268 -0.00000 0.00000 -0.00000 -0.00000 2.89268 R20 2.84857 0.00000 0.00000 0.00001 0.00001 2.84857 R21 2.06948 0.00000 0.00000 0.00000 0.00000 2.06948 R22 2.06506 -0.00000 0.00000 -0.00000 -0.00000 2.06506 R23 2.05967 -0.00000 0.00000 -0.00000 -0.00000 2.05967 R24 2.63333 0.00000 0.00000 0.00000 0.00000 2.63333 R25 2.63704 -0.00000 0.00000 -0.00000 -0.00000 2.63704 R26 2.06065 -0.00000 0.00000 -0.00000 -0.00000 2.06065 R27 2.06426 0.00000 0.00000 0.00000 0.00000 2.06427 R28 2.06364 0.00000 0.00000 0.00000 0.00000 2.06364 R29 2.61507 0.00000 0.00000 0.00000 0.00000 2.61507 R30 2.63055 0.00000 0.00000 0.00000 0.00000 2.63055 R31 2.04781 0.00000 0.00000 0.00000 0.00000 2.04781 R32 2.58574 -0.00001 0.00000 -0.00002 -0.00002 2.58573 R33 2.78746 0.00004 0.00000 0.00010 0.00010 2.78756 R34 2.62053 -0.00000 0.00000 -0.00000 -0.00000 2.62053 R35 2.04592 0.00000 0.00000 0.00000 0.00000 2.04592 R36 2.61807 -0.00000 0.00000 -0.00000 -0.00000 2.61807 R37 2.04693 0.00000 0.00000 0.00000 0.00000 2.04693 R38 2.04313 -0.00000 0.00000 -0.00000 -0.00000 2.04313 R39 2.04065 -0.00000 0.00000 -0.00001 -0.00001 2.04065 R40 2.64793 -0.00007 0.00000 -0.00015 -0.00015 2.64778 R41 2.64704 -0.00007 0.00000 -0.00015 -0.00015 2.64689 R42 2.04175 0.00000 0.00000 0.00000 0.00000 2.04175 R43 2.61861 0.00009 0.00000 0.00019 0.00019 2.61880 R44 2.04953 0.00001 0.00000 0.00002 0.00002 2.04954 R45 2.62063 0.00009 0.00000 0.00019 0.00019 2.62082 R46 2.04767 0.00000 0.00000 0.00001 0.00001 2.04768 R47 2.64597 -0.00017 0.00000 -0.00037 -0.00037 2.64560 R48 2.04867 0.00001 0.00000 0.00001 0.00001 2.04868 R49 2.64399 -0.00018 0.00000 -0.00038 -0.00038 2.64361 R50 2.04885 0.00001 0.00000 0.00001 0.00001 2.04887 R51 2.71716 0.00050 0.00000 0.00107 0.00107 2.71824 A1 1.56070 -0.00000 0.00000 -0.00001 -0.00001 1.56069 A2 1.87641 -0.00000 0.00000 -0.00000 -0.00000 1.87641 A3 2.09761 0.00000 0.00000 0.00000 0.00000 2.09761 A4 1.91306 -0.00000 0.00000 -0.00000 -0.00000 1.91306 A5 2.26403 -0.00000 0.00000 -0.00000 -0.00000 2.26403 A6 1.95075 0.00001 0.00000 0.00003 0.00003 1.95078 A7 1.79293 0.00000 0.00000 0.00000 0.00000 1.79293 A8 1.79177 -0.00000 0.00000 -0.00000 -0.00000 1.79177 A9 1.87140 0.00000 0.00000 0.00000 0.00000 1.87140 A10 1.90145 0.00000 0.00000 0.00000 0.00000 1.90145 A11 1.92968 -0.00000 0.00000 -0.00000 -0.00000 1.92967 A12 1.92139 -0.00000 0.00000 -0.00000 -0.00000 1.92138 A13 1.91068 0.00000 0.00000 0.00000 0.00000 1.91068 A14 1.92843 0.00000 0.00000 0.00000 0.00000 1.92844 A15 1.94036 -0.00000 0.00000 -0.00000 -0.00000 1.94036 A16 1.94836 0.00000 0.00000 0.00000 0.00000 1.94836 A17 1.85793 -0.00000 0.00000 -0.00000 -0.00000 1.85793 A18 1.92054 0.00000 0.00000 0.00000 0.00000 1.92055 A19 1.91221 -0.00000 0.00000 -0.00000 -0.00000 1.91221 A20 1.88231 -0.00000 0.00000 -0.00000 -0.00000 1.88230 A21 1.92776 0.00000 0.00000 0.00000 0.00000 1.92777 A22 1.89946 0.00000 0.00000 0.00000 0.00000 1.89946 A23 1.87787 -0.00000 0.00000 -0.00000 -0.00000 1.87787 A24 1.89339 -0.00000 0.00000 -0.00000 -0.00000 1.89339 A25 1.95313 -0.00000 0.00000 -0.00000 -0.00000 1.95313 A26 1.91163 -0.00000 0.00000 -0.00000 -0.00000 1.91163 A27 2.13272 0.00000 0.00000 0.00000 0.00000 2.13272 A28 2.11511 -0.00000 0.00000 -0.00000 -0.00000 2.11511 A29 2.03535 -0.00000 0.00000 -0.00000 -0.00000 2.03535 A30 1.91672 -0.00000 0.00000 -0.00000 -0.00000 1.91672 A31 1.92915 0.00000 0.00000 0.00000 0.00000 1.92916 A32 1.91892 -0.00000 0.00000 -0.00000 -0.00000 1.91892 A33 1.90343 -0.00000 0.00000 -0.00000 -0.00000 1.90343 A34 1.89926 0.00000 0.00000 0.00000 0.00000 1.89926 A35 1.89592 -0.00000 0.00000 -0.00000 -0.00000 1.89592 A36 1.98865 -0.00000 0.00000 -0.00001 -0.00001 1.98865 A37 2.11414 0.00000 0.00000 0.00000 0.00000 2.11414 A38 2.18039 0.00000 0.00000 0.00001 0.00001 2.18040 A39 2.07460 0.00000 0.00000 0.00000 0.00000 2.07460 A40 2.04854 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2.10988 A59 2.25185 -0.00001 0.00000 -0.00002 -0.00002 2.25183 A60 2.06681 0.00000 0.00000 0.00000 0.00000 2.06681 A61 2.08225 0.00000 0.00000 0.00000 0.00000 2.08225 A62 2.13413 -0.00000 0.00000 -0.00000 -0.00000 2.13413 A63 2.11848 0.00002 0.00000 0.00004 0.00004 2.11853 A64 2.08474 0.00003 0.00000 0.00007 0.00007 2.08481 A65 2.07996 -0.00005 0.00000 -0.00011 -0.00011 2.07985 A66 2.00136 -0.00000 0.00000 -0.00000 -0.00000 2.00136 A67 2.12466 0.00000 0.00000 0.00000 0.00000 2.12467 A68 2.15715 -0.00000 0.00000 -0.00000 -0.00000 2.15715 A69 2.10631 -0.00001 0.00000 -0.00001 -0.00001 2.10630 A70 2.09971 -0.00001 0.00000 -0.00002 -0.00002 2.09969 A71 2.07710 0.00001 0.00000 0.00003 0.00003 2.07713 A72 2.10537 -0.00001 0.00000 -0.00001 -0.00001 2.10535 A73 2.07629 -0.00001 0.00000 -0.00001 -0.00001 2.07628 A74 2.10152 0.00001 0.00000 0.00003 0.00003 2.10155 A75 2.08704 0.00005 0.00000 0.00011 0.00011 2.08715 A76 2.10302 -0.00003 0.00000 -0.00005 -0.00005 2.10297 A77 2.09311 -0.00003 0.00000 -0.00006 -0.00006 2.09305 A78 2.08773 0.00005 0.00000 0.00011 0.00011 2.08784 A79 2.10331 -0.00003 0.00000 -0.00005 -0.00005 2.10325 A80 2.09215 -0.00003 0.00000 -0.00006 -0.00006 2.09209 A81 2.09994 -0.00004 0.00000 -0.00009 -0.00009 2.09985 A82 2.09099 0.00002 0.00000 0.00005 0.00005 2.09103 A83 2.09226 0.00002 0.00000 0.00004 0.00004 2.09230 A84 3.14138 0.00000 0.00000 0.00000 0.00000 3.14138 A85 3.14155 0.00000 0.00000 0.00000 0.00000 3.14155 D1 0.00635 0.00000 0.00000 0.00000 0.00000 0.00635 D2 -3.13707 0.00000 0.00000 0.00000 0.00000 -3.13706 D3 -0.00627 -0.00000 0.00000 -0.00000 -0.00000 -0.00627 D4 3.12704 -0.00000 0.00000 -0.00000 -0.00000 3.12704 D5 -2.89446 -0.00000 0.00000 -0.00001 -0.00001 -2.89447 D6 -0.81549 -0.00001 0.00000 -0.00001 -0.00001 -0.81550 D7 1.30691 -0.00000 0.00000 -0.00001 -0.00001 1.30690 D8 3.02940 -0.00000 0.00000 -0.00001 -0.00001 3.02939 D9 0.01425 0.00000 0.00000 0.00000 0.00000 0.01425 D10 -1.02125 0.00000 0.00000 0.00001 0.00001 -1.02124 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0.00000 -0.00739 D85 0.00530 0.00000 0.00000 0.00000 0.00000 0.00530 D86 -3.12714 0.00000 0.00000 0.00000 0.00000 -3.12714 D87 3.13935 -0.00000 0.00000 -0.00000 -0.00000 3.13934 D88 0.00691 -0.00000 0.00000 -0.00000 -0.00000 0.00690 D89 -2.96456 0.00001 0.00000 0.00003 0.00003 -2.96453 D90 0.17710 0.00001 0.00000 0.00003 0.00003 0.17713 D91 0.18487 0.00001 0.00000 0.00003 0.00003 0.18489 D92 -2.95666 0.00001 0.00000 0.00003 0.00003 -2.95663 D93 3.14090 -0.00000 0.00000 -0.00000 -0.00000 3.14090 D94 -0.00130 0.00000 0.00000 0.00000 0.00000 -0.00130 D95 -0.00253 0.00000 0.00000 0.00000 0.00000 -0.00253 D96 3.13845 0.00000 0.00000 0.00000 0.00000 3.13845 D97 3.14017 -0.00000 0.00000 -0.00000 -0.00000 3.14017 D98 -0.00081 -0.00000 0.00000 -0.00000 -0.00000 -0.00081 D99 -0.00172 -0.00000 0.00000 -0.00000 -0.00000 -0.00172 D100 3.14050 -0.00000 0.00000 -0.00000 -0.00000 3.14050 D101 -3.13362 0.00000 0.00000 0.00000 0.00000 -3.13361 D102 0.02084 0.00000 0.00000 0.00000 0.00000 0.02085 D103 0.00791 0.00000 0.00000 0.00000 0.00000 0.00791 D104 -3.12082 0.00000 0.00000 0.00000 0.00000 -3.12081 D105 3.13522 -0.00000 0.00000 -0.00000 -0.00000 3.13521 D106 -0.00370 -0.00000 0.00000 -0.00000 -0.00000 -0.00370 D107 -0.00631 -0.00000 0.00000 -0.00000 -0.00000 -0.00631 D108 3.13796 0.00000 0.00000 0.00000 0.00000 3.13796 D109 -0.00424 -0.00000 0.00000 -0.00000 -0.00000 -0.00424 D110 -3.13945 0.00000 0.00000 0.00000 0.00000 -3.13945 D111 3.12465 -0.00000 0.00000 -0.00000 -0.00000 3.12465 D112 -0.01056 -0.00000 0.00000 -0.00000 -0.00000 -0.01056 D113 0.00108 0.00000 0.00000 0.00000 0.00000 0.00108 D114 -3.13894 0.00000 0.00000 0.00000 0.00000 -3.13894 D115 3.13995 -0.00000 0.00000 -0.00000 -0.00000 3.13995 D116 -0.00007 -0.00000 0.00000 -0.00000 -0.00000 -0.00007 D117 -0.00111 -0.00000 0.00000 -0.00000 -0.00000 -0.00111 D118 -3.13965 0.00000 0.00000 0.00000 0.00000 -3.13965 D119 3.13414 -0.00000 0.00000 -0.00000 -0.00000 3.13414 D120 -0.00440 -0.00000 0.00000 -0.00000 -0.00000 -0.00440 D121 0.00268 0.00000 0.00000 0.00000 0.00000 0.00268 D122 3.14122 -0.00000 0.00000 -0.00000 -0.00000 3.14122 D123 -3.14048 0.00000 0.00000 0.00000 0.00000 -3.14048 D124 -0.00194 -0.00000 0.00000 -0.00000 -0.00000 -0.00194 Item Value Threshold Converged? Maximum Force 0.023293 0.000002 NO RMS Force 0.001445 0.000001 NO Maximum Displacement 0.044396 0.000006 NO RMS Displacement 0.003137 0.000004 NO Predicted change in Energy=-7.324745D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.754262 -1.551313 2.613201 2 9 0 -3.555921 -0.923000 1.741017 3 9 0 -6.939363 -0.985804 -1.490422 4 8 0 -0.784141 0.306596 -1.222339 5 7 0 -2.202280 2.003463 0.786416 6 7 0 1.568256 -1.038805 0.239397 7 7 0 -1.992465 2.743264 -0.321881 8 7 0 -3.827514 3.466175 0.769332 9 7 0 8.709876 0.784026 -1.739255 10 6 0 -1.506804 -0.180032 -0.117640 11 6 0 -0.868024 -1.539258 0.288137 12 6 0 -1.386769 0.832398 1.046807 13 6 0 -2.976721 -0.397449 -0.489801 14 6 0 -0.780953 -2.488693 -0.909429 15 6 0 0.497326 -1.351374 0.898686 16 6 0 -3.935107 -0.763424 0.453278 17 6 0 -3.420861 -0.237925 -1.803041 18 6 0 2.667240 -0.933141 1.068211 19 6 0 -5.270587 -0.967213 0.153341 20 6 0 -4.752666 -0.433437 -2.157740 21 6 0 -3.305375 2.437192 1.415206 22 6 0 2.412961 -1.173271 2.391066 23 6 0 -5.652766 -0.794791 -1.168480 24 6 0 3.972056 -0.574680 0.480918 25 6 0 -2.990870 3.609203 -0.287382 26 6 0 5.155240 -0.656683 1.226943 27 6 0 4.032880 -0.142838 -0.850136 28 6 0 6.372154 -0.307297 0.663457 29 6 0 5.245613 0.207482 -1.424578 30 6 0 6.418678 0.127071 -0.666631 31 6 0 7.679536 0.488622 -1.257053 32 1 0 -1.520973 -1.972747 1.053012 33 1 0 -0.342025 1.141665 1.130683 34 1 0 -1.717210 0.404639 1.993263 35 1 0 -0.119840 -2.067819 -1.667633 36 1 0 -1.769758 -2.646292 -1.346102 37 1 0 -0.382275 -3.454235 -0.591130 38 1 0 -1.022300 1.243163 -1.338545 39 1 0 -2.694924 0.038171 -2.558750 40 1 0 -5.981025 -1.246954 0.920912 41 1 0 -5.094698 -0.310605 -3.178146 42 1 0 -3.674493 1.982233 2.323894 43 1 0 3.091662 -1.142157 3.230413 44 1 0 -3.111832 4.367654 -1.047312 45 1 0 5.132004 -1.007070 2.253092 46 1 0 3.116281 -0.083913 -1.425053 47 1 0 7.286000 -0.373819 1.242914 48 1 0 5.290117 0.543840 -2.454336 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.442202 0.000000 3 F 8.737929 4.679084 0.000000 4 O 4.530991 4.239829 6.295151 0.000000 5 N 4.971390 3.362706 6.046460 2.987569 0.000000 6 N 2.561289 5.340923 8.681858 3.079050 4.875610 7 N 5.882399 4.487921 6.304224 2.864999 1.348944 8 N 7.040435 4.503642 5.883045 4.817864 2.186597 9 N 9.364266 12.863748 15.750965 9.520058 11.266818 10 C 3.801358 2.864522 5.660963 1.406915 2.463464 11 C 2.835116 3.116957 6.350649 2.386577 3.818297 12 C 3.566467 2.875512 6.369827 2.405961 1.450605 13 C 4.988012 2.363943 4.129157 2.416546 2.827166 14 C 3.955312 4.144479 6.365709 2.812751 5.007548 15 C 1.745152 4.161951 7.819580 2.981572 4.307600 16 C 5.222664 1.351857 3.585106 3.725751 3.281667 17 C 6.217704 3.612190 3.610666 2.754271 3.635113 18 C 2.535472 6.259433 9.941640 4.323841 5.693441 19 C 6.533827 2.337253 2.342460 4.862436 4.317431 20 C 7.371417 4.107576 2.352035 4.143888 4.594672 21 C 5.815842 3.385235 5.776283 4.225245 1.341758 22 C 1.715675 6.009388 10.127540 5.046599 5.828121 23 C 7.478199 3.588645 1.339950 4.991940 4.853628 24 C 3.981789 7.640655 11.095688 5.128270 6.697953 25 C 7.005022 4.997455 6.176731 4.080565 2.086461 26 C 4.700072 8.730379 12.400476 6.496394 7.836041 27 C 4.972710 8.056837 11.023188 4.852238 6.794272 28 C 6.075342 10.005343 13.501705 7.426012 8.881196 29 C 6.290410 9.421570 12.243444 6.033959 7.974030 30 C 6.757210 10.314652 13.429609 7.226455 8.941651 31 C 8.191436 11.713948 14.694917 8.465705 10.203959 32 H 2.790788 2.390885 6.066470 3.303869 4.042957 33 H 3.263715 3.868395 7.410884 2.535649 2.078886 34 H 3.212203 2.281909 6.429640 3.349675 2.061071 35 H 4.399588 4.973545 6.907102 2.505480 5.189822 36 H 4.821384 3.961113 5.431654 3.115495 5.133706 37 H 3.896225 4.681676 7.063801 3.834550 5.915786 38 H 5.155732 4.538194 6.324793 0.973335 2.546737 39 H 6.416574 4.489227 4.495010 2.347155 3.910908 40 H 6.951300 2.580436 2.607901 5.832208 4.986203 41 H 8.324025 5.190475 2.589806 4.773575 5.425749 42 H 5.673052 2.965499 5.832464 4.872131 2.128779 43 H 2.451897 6.815915 11.087480 6.078465 6.625245 44 H 7.961169 5.996917 6.595897 4.684119 3.127178 45 H 4.426116 8.703409 12.638523 6.986066 8.062641 46 H 4.903050 7.432788 10.096220 3.925160 6.126567 47 H 6.777003 10.867242 14.498503 8.465673 9.792207 48 H 7.116431 9.899747 12.362408 6.202477 8.292707 6 7 8 9 10 6 N 0.000000 7 N 5.224731 0.000000 8 N 7.049115 2.254052 0.000000 9 N 7.631548 10.972132 13.064191 0.000000 10 C 3.212625 2.970394 4.412170 10.389399 0.000000 11 C 2.487627 4.469506 5.834766 10.062015 1.555696 12 C 3.589636 2.427259 3.601529 10.474098 1.547694 13 C 4.647567 3.295609 4.151730 11.812433 1.531806 14 C 2.990110 5.402440 6.896393 10.073487 2.546312 15 C 1.295860 4.945191 6.475320 8.886205 2.534068 16 C 5.514397 4.083086 4.242756 12.926616 2.561825 17 C 5.450160 3.622380 4.528005 12.173875 2.550989 18 C 1.380531 6.095996 7.850168 6.880696 4.404096 19 C 6.839759 4.973888 4.702854 14.216262 3.854756 20 C 6.787251 4.591352 4.962926 13.523956 3.842114 21 C 6.100603 2.198837 1.322343 12.531953 3.526235 22 C 2.315446 6.488999 7.943426 7.780855 4.758643 23 C 7.361034 5.160656 5.024191 14.460427 4.321018 24 C 2.460082 6.872318 8.788913 5.405755 5.525571 25 C 6.532006 1.322064 1.355388 12.124233 4.073030 26 C 3.740016 8.065246 9.894303 4.848651 6.813070 27 C 2.839755 6.701748 8.799628 4.850145 5.588026 28 C 4.877742 8.957883 10.875823 3.525473 7.918604 29 C 4.224334 7.748284 9.887061 3.525981 6.888642 30 C 5.070183 8.815365 10.871802 2.613752 7.950407 31 C 6.474576 9.975247 12.057539 1.175323 9.280851 32 H 3.328296 4.934916 5.914599 10.957501 2.141133 33 H 3.032823 2.720113 4.205064 9.502703 2.159144 34 H 3.994229 3.302246 3.914639 11.081505 2.200459 35 H 2.746870 5.335194 7.093006 9.279118 2.808894 36 H 4.029908 5.490532 6.787612 11.033784 2.767798 37 H 3.213821 6.408916 7.849370 10.096943 3.494161 38 H 3.795821 2.055512 4.153813 9.751237 1.936709 39 H 5.211929 3.579743 4.910204 11.458505 2.723648 40 H 7.582838 5.777109 5.184030 15.067314 4.715460 41 H 7.523618 5.206555 5.608245 13.922460 4.717704 42 H 6.399861 3.226222 2.154568 13.088830 3.916038 43 H 3.358218 7.318719 8.669986 7.744166 5.768972 44 H 7.265579 2.101874 2.150595 12.372306 4.911400 45 H 4.093444 8.453021 10.123460 5.652259 7.097756 46 H 2.465481 5.942155 8.101527 5.669246 4.805360 47 H 5.843103 9.912351 11.767754 3.501623 8.899554 48 H 4.859343 7.900686 10.102637 3.501969 7.223730 11 12 13 14 15 11 C 0.000000 12 C 2.543507 0.000000 13 C 2.521015 2.530145 0.000000 14 C 1.530743 3.901733 3.061174 0.000000 15 C 1.507399 2.888013 3.860942 2.489331 0.000000 16 C 3.167994 3.064792 1.393499 3.844764 4.493388 17 C 3.547319 3.661250 1.395460 3.582404 4.887872 18 C 3.670693 4.421829 5.879512 4.268587 2.216345 19 C 4.441617 4.372748 2.449507 4.858106 5.828546 20 C 4.721821 4.816712 2.436657 4.642937 6.143840 21 C 4.798241 2.528266 3.431072 6.003414 5.392639 22 C 3.914220 4.501965 6.160354 4.777519 2.434866 23 C 5.056651 5.074837 2.789212 5.164395 6.512035 24 C 4.939024 5.569301 7.018491 5.309200 3.584904 25 C 5.598602 3.473305 4.011788 6.515752 6.179126 26 C 6.159545 6.711758 8.315239 6.569530 4.720858 27 C 5.221543 5.824266 7.023473 5.355327 4.125418 28 C 7.353827 7.851544 9.420169 7.641949 5.971518 29 C 6.584911 7.105403 8.297381 6.622253 5.511245 30 C 7.535533 8.022367 9.411690 7.663932 6.300669 31 C 8.919680 9.360760 10.720522 8.975807 7.721200 32 H 1.095121 2.808361 2.642165 2.159862 2.117417 33 H 2.859004 1.092782 3.454919 4.187387 2.640753 34 H 2.721636 1.089931 2.897467 4.203994 3.030817 35 H 2.159674 4.169478 3.512718 1.090449 2.734991 36 H 2.170112 4.239573 2.692082 1.092363 3.443190 37 H 2.162453 4.697560 4.010655 1.092029 2.723100 38 H 3.226726 2.447748 2.689189 3.764192 3.747812 39 H 3.732373 3.916899 2.133008 3.573316 4.906644 40 H 5.160294 5.044476 3.426020 5.650913 6.479231 41 H 5.602631 5.736324 3.423531 5.338496 6.998178 42 H 4.941809 2.861250 3.750554 6.230260 5.527046 43 H 4.949121 5.359417 7.156805 5.826542 3.494467 44 H 6.458305 4.456367 4.799509 7.243032 7.037060 45 H 6.335978 6.879911 8.581755 6.867300 4.840785 46 H 4.574684 5.217967 6.172331 4.608391 3.723593 47 H 8.292041 8.758444 10.407992 8.612839 6.867328 48 H 7.055718 7.544672 8.549037 6.959949 6.148613 16 17 18 19 20 16 C 0.000000 17 C 2.373094 0.000000 18 C 6.633094 6.767007 0.000000 19 C 1.383835 2.789405 7.990447 0.000000 20 C 2.755850 1.392027 8.106261 2.427809 0.000000 21 C 3.400854 4.186490 6.866708 4.128478 4.806361 22 C 6.649884 7.245612 1.368308 8.005422 8.519694 23 C 2.362507 2.386246 8.616521 1.386724 1.385422 24 C 7.909464 7.745005 1.475111 9.256773 9.116098 25 C 4.534317 4.157224 7.381377 5.131758 4.790105 26 C 9.123834 9.105255 2.508339 10.485557 10.472464 27 C 8.097705 7.515006 2.483869 9.393671 8.887074 28 C 10.319488 10.099087 3.779139 11.672580 11.477659 29 C 9.420967 8.686161 3.763379 10.698608 10.045590 30 C 10.452179 9.911669 4.266968 11.768974 11.284348 31 C 11.806472 11.137539 5.705381 13.107797 12.498842 32 H 2.765896 3.843985 4.315338 3.984985 4.808559 33 H 4.122921 4.470933 3.655734 5.449155 5.722624 34 H 2.941936 4.210373 4.676407 4.230103 5.210296 35 H 4.555872 3.776716 4.066958 5.572923 4.937052 36 H 3.386989 2.955532 5.333924 4.162144 3.801739 37 H 4.577539 4.587634 4.290556 5.534899 5.538935 38 H 3.965031 2.857004 4.913398 5.015918 4.171055 39 H 3.354537 1.083655 6.546075 3.873019 2.148842 40 H 2.153663 3.872016 8.655211 1.082655 3.413030 41 H 3.838872 2.167470 8.869429 3.400129 1.083191 42 H 3.332530 4.693083 7.091807 3.994753 5.204130 43 H 7.565144 8.280475 2.213355 8.912137 9.542953 44 H 5.409022 4.677390 8.122286 5.878997 5.193829 45 H 9.247226 9.497121 2.735776 10.612467 10.839336 46 H 7.328842 6.549871 2.671927 8.579691 7.910709 47 H 11.255601 11.132528 4.655782 12.617732 12.509895 48 H 9.760528 8.770204 4.633497 10.982337 10.094579 21 22 23 24 25 21 C 0.000000 22 C 6.832796 0.000000 23 C 4.757246 8.824374 0.000000 24 C 7.931284 2.537273 9.767609 0.000000 25 C 2.090773 7.697242 5.220842 8.159504 0.000000 26 C 9.010522 3.023597 11.071139 1.401142 9.319338 27 C 8.101747 3.767137 9.712781 1.400676 7.982955 28 C 10.087215 4.405650 12.173428 2.421834 10.193590 29 C 9.281992 4.948690 10.947366 2.421702 8.983572 30 C 10.209207 5.204438 12.116990 2.792003 10.040352 31 C 11.471972 6.618721 13.394225 4.230432 11.159563 32 H 4.771041 4.231476 4.836767 5.696952 5.925827 33 H 3.246658 3.812799 6.102458 4.688212 3.887935 34 H 2.643423 4.439185 5.188820 5.967747 4.134342 35 H 6.320336 4.867066 5.699388 4.856887 6.509722 36 H 5.985378 5.799254 4.305503 6.371657 6.460900 37 H 6.875958 4.680773 5.931615 5.329290 7.535860 38 H 3.771112 5.616954 5.061956 5.617704 3.252439 39 H 4.681909 7.215175 3.372759 7.352809 4.242519 40 H 4.579995 8.522077 2.162814 9.985459 5.829517 41 H 5.643664 9.387505 2.141176 9.780824 5.305423 42 H 1.081179 6.857026 4.880790 8.270676 3.151688 43 H 7.551742 1.079864 9.794690 2.942252 8.482188 44 H 3.134986 8.546791 5.755160 8.771752 1.080450 45 H 9.151741 2.727610 11.316514 2.161722 9.682204 46 H 7.460610 4.030400 8.801554 2.146144 7.227080 47 H 10.959411 5.069900 13.168284 3.406347 11.127458 48 H 9.614604 5.891046 11.099191 3.406478 9.092133 26 27 28 29 30 26 C 0.000000 27 C 2.416193 0.000000 28 C 1.385809 2.791095 0.000000 29 C 2.790253 1.386878 2.427752 0.000000 30 C 2.407524 2.408020 1.399991 1.398939 0.000000 31 C 3.722101 3.723228 2.455828 2.455826 1.438429 32 H 6.806915 6.149457 8.076319 7.528515 8.390737 33 H 5.784742 4.971255 6.884619 6.214801 7.068723 34 H 6.996014 6.438026 8.228794 7.758957 8.564156 35 H 6.180319 4.649616 7.118946 5.833023 6.969345 36 H 7.650797 6.339075 8.706317 7.574010 8.672007 37 H 6.464964 5.525036 7.556422 6.765791 7.686639 38 H 6.953642 5.264445 7.816001 6.353485 7.554157 39 H 8.742961 6.943736 9.628804 8.022914 9.308371 40 H 11.156096 10.229075 12.391540 11.560888 12.576203 41 H 11.161801 9.421276 12.093246 10.500735 11.792247 42 H 9.280698 8.601976 10.437150 9.837127 10.689105 43 H 2.916835 4.305277 4.248279 5.303769 5.278913 44 H 9.937841 8.451646 10.711110 9.343246 10.438299 45 H 1.084570 3.403675 2.134150 3.874701 3.386236 46 H 3.393893 1.083585 3.874595 2.149178 3.394930 47 H 2.149513 3.875178 1.084117 3.408313 2.156270 48 H 3.874438 2.150728 3.408207 1.084214 2.154817 31 32 33 34 35 31 C 0.000000 32 H 9.800209 0.000000 33 H 8.394830 3.330993 0.000000 34 H 9.943362 2.564088 1.782803 0.000000 35 H 8.217921 3.061718 4.263886 4.697531 0.000000 36 H 9.956142 2.504257 4.745683 4.523527 1.777707 37 H 8.999020 2.488904 4.908009 4.832395 1.774790 38 H 8.734867 4.038601 2.563233 3.505277 3.447511 39 H 10.465502 4.297298 4.512842 4.670229 3.443884 40 H 13.941545 4.520652 6.127629 4.696574 6.459712 41 H 12.942581 5.782466 6.577461 6.217915 5.488047 42 H 11.998667 4.679173 3.638084 2.535562 6.706024 43 H 6.621584 5.167917 4.627626 5.200805 5.929709 44 H 11.469285 6.866067 4.777290 5.186092 7.124053 45 H 4.587825 6.828970 5.986807 6.998012 6.639212 46 H 4.602099 5.586826 4.471432 5.940219 3.803578 47 H 2.673670 8.952955 7.777920 9.067900 8.135562 48 H 2.673174 8.063848 6.703042 8.300792 6.058655 36 37 38 39 40 36 H 0.000000 37 H 1.774221 0.000000 38 H 3.960633 4.799355 0.000000 39 H 3.087522 4.627826 2.395533 0.000000 40 H 4.983199 6.205189 5.991226 4.955608 0.000000 41 H 4.457246 6.227518 4.731041 2.502841 4.297046 42 H 6.206459 6.992228 4.581901 5.345946 4.209050 43 H 6.843999 5.658457 6.594681 8.269955 9.362609 44 H 7.147439 8.297019 3.770067 4.604637 6.605301 45 H 7.954594 6.669745 7.472541 9.247008 11.195163 46 H 5.517735 4.928934 4.347006 5.922016 9.466636 47 H 9.688854 8.464934 8.849090 10.688368 13.299624 48 H 7.826044 7.185553 6.448305 8.001717 11.901172 41 42 43 44 45 41 H 0.000000 42 H 6.127523 0.000000 43 H 10.429650 7.507626 0.000000 44 H 5.509839 4.167955 9.334897 0.000000 45 H 11.600381 9.300287 2.266362 10.379844 0.000000 46 H 8.399100 8.027339 4.774291 7.664758 4.294662 47 H 13.146537 11.262855 4.704568 11.655111 2.461943 48 H 10.445016 10.259858 6.323936 9.337774 4.958852 46 47 48 46 H 0.000000 47 H 4.958695 0.000000 48 H 2.485772 4.300617 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2892590 0.0617261 0.0598280 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3107.3669175298 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : TetraHydroFuran, Eps= 7.425700 Eps(inf)= 1.974025 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-44069.chk" B after Tr= 0.000427 0.000146 -0.000220 Rot= 1.000000 -0.000006 -0.000012 -0.000010 Ang= -0.00 deg. ExpMin= 1.17D-01 ExpMax= 2.19D+04 ExpMxC= 3.30D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 1009 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 1009 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= 41425968. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 3153. Iteration 1 A*A^-1 deviation from orthogonality is 3.33D-15 for 3621 782. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 3153. Iteration 1 A^-1*A deviation from orthogonality is 2.22D-15 for 2310 1082. Error on total polarization charges = 0.00946 SCF Done: E(RM062X) = -1794.87932456 A.U. after 10 cycles NFock= 10 Conv=0.84D-08 -V/T= 2.0070 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000038669 0.000001059 0.000002597 2 9 0.000002242 -0.000003865 -0.000000291 3 9 0.000002743 0.000001786 0.000001131 4 8 0.000005325 -0.000001940 0.000005681 5 7 0.000017327 0.000012465 0.000022230 6 7 0.000003091 0.000007559 -0.000011923 7 7 -0.000002479 -0.000002902 -0.000000882 8 7 0.000000250 -0.000004794 0.000005387 9 7 -0.035992523 -0.010315909 0.016845757 10 6 0.000002466 0.000003152 -0.000006004 11 6 -0.000000360 -0.000001317 -0.000004023 12 6 -0.000003106 -0.000007027 -0.000006551 13 6 -0.000004392 0.000011121 0.000008880 14 6 0.000009880 -0.000001790 -0.000002232 15 6 0.000018263 -0.000003155 -0.000014710 16 6 -0.000002352 0.000004468 0.000000489 17 6 0.000001799 -0.000008549 -0.000002529 18 6 0.000014433 -0.000001825 -0.000043973 19 6 0.000000915 -0.000000767 0.000000333 20 6 0.000000528 0.000002835 0.000000354 21 6 -0.000010501 -0.000008542 -0.000003767 22 6 -0.000012969 0.000002099 0.000028101 23 6 -0.000002587 -0.000000088 -0.000000228 24 6 -0.000100450 -0.000023202 0.000046481 25 6 -0.000000177 -0.000001304 0.000003535 26 6 0.000168634 0.000017528 -0.000007803 27 6 0.000101702 0.000058349 -0.000114388 28 6 -0.000012562 -0.000136002 0.000418694 29 6 -0.000373778 0.000029031 -0.000246218 30 6 0.000899962 0.000257045 -0.000415261 31 6 0.035218964 0.010099677 -0.016485482 32 1 -0.000009796 0.000000729 -0.000009751 33 1 -0.000000123 0.000002879 -0.000000812 34 1 0.000003609 -0.000003852 0.000002174 35 1 -0.000003414 0.000003860 -0.000004205 36 1 0.000000279 -0.000000230 0.000001356 37 1 0.000002917 0.000001614 -0.000004845 38 1 -0.000006776 0.000001312 -0.000002815 39 1 -0.000000994 0.000003466 0.000000525 40 1 0.000000257 -0.000000890 -0.000000043 41 1 -0.000000244 0.000002691 0.000000715 42 1 0.000002875 0.000000342 0.000005966 43 1 0.000002058 -0.000005073 0.000003107 44 1 -0.000000316 0.000001004 0.000005824 45 1 0.000019642 0.000002231 -0.000013132 46 1 0.000013142 0.000005697 -0.000010985 47 1 -0.000009440 -0.000001495 -0.000007027 48 1 -0.000002634 0.000000519 0.000010561 ------------------------------------------------------------------- Cartesian Forces: Max 0.035992523 RMS 0.004788100 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.041057367 RMS 0.002547104 Search for a local minimum. Step number 175 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 63 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Use linear search instead of GDIIS. Skip linear search -- no minimum in search direction. Steepest descent instead of Quadratic search. Steepest descent step scaled to max of 0.05000. Iteration 1 RMS(Cart)= 0.00313888 RMS(Int)= 0.00000014 Iteration 2 RMS(Cart)= 0.00000028 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29786 0.00002 0.00000 0.00002 0.00002 3.29788 R2 3.24216 -0.00004 0.00000 -0.00005 -0.00005 3.24211 R3 2.55464 0.00000 0.00000 0.00000 0.00000 2.55464 R4 2.53214 -0.00000 0.00000 -0.00000 -0.00000 2.53213 R5 2.65868 -0.00000 0.00000 -0.00000 -0.00000 2.65868 R6 1.83934 0.00000 0.00000 0.00000 0.00000 1.83934 R7 2.54913 0.00000 0.00000 0.00000 0.00000 2.54914 R8 2.74125 -0.00000 0.00000 -0.00001 -0.00001 2.74124 R9 2.53556 0.00000 0.00000 0.00000 0.00000 2.53556 R10 2.44882 -0.00002 0.00000 -0.00003 -0.00003 2.44879 R11 2.60882 -0.00002 0.00000 -0.00002 -0.00002 2.60880 R12 2.49834 -0.00000 0.00000 -0.00000 -0.00000 2.49834 R13 2.49887 -0.00000 0.00000 -0.00000 -0.00000 2.49886 R14 2.56131 0.00000 0.00000 0.00000 0.00000 2.56131 R15 2.22104 -0.04106 0.00000 -0.05000 -0.05000 2.17104 R16 2.93984 -0.00000 0.00000 -0.00000 -0.00000 2.93984 R17 2.92472 0.00000 0.00000 0.00000 0.00000 2.92472 R18 2.89469 -0.00000 0.00000 -0.00000 -0.00000 2.89469 R19 2.89268 0.00000 0.00000 0.00000 0.00000 2.89268 R20 2.84857 -0.00000 0.00000 -0.00001 -0.00001 2.84857 R21 2.06948 -0.00000 0.00000 -0.00000 -0.00000 2.06948 R22 2.06506 0.00000 0.00000 0.00000 0.00000 2.06506 R23 2.05967 0.00000 0.00000 0.00000 0.00000 2.05967 R24 2.63333 -0.00000 0.00000 -0.00000 -0.00000 2.63333 R25 2.63704 0.00000 0.00000 0.00000 0.00000 2.63704 R26 2.06065 0.00000 0.00000 0.00000 0.00000 2.06065 R27 2.06427 -0.00000 0.00000 -0.00000 -0.00000 2.06426 R28 2.06364 -0.00000 0.00000 -0.00000 -0.00000 2.06364 R29 2.61507 -0.00000 0.00000 -0.00000 -0.00000 2.61507 R30 2.63055 -0.00000 0.00000 -0.00000 -0.00000 2.63055 R31 2.04781 -0.00000 0.00000 -0.00000 -0.00000 2.04781 R32 2.58573 0.00001 0.00000 0.00002 0.00002 2.58574 R33 2.78756 -0.00008 0.00000 -0.00010 -0.00010 2.78746 R34 2.62053 0.00000 0.00000 0.00000 0.00000 2.62053 R35 2.04592 -0.00000 0.00000 -0.00000 -0.00000 2.04592 R36 2.61807 0.00000 0.00000 0.00000 0.00000 2.61807 R37 2.04693 -0.00000 0.00000 -0.00000 -0.00000 2.04693 R38 2.04313 0.00000 0.00000 0.00000 0.00000 2.04313 R39 2.04065 0.00000 0.00000 0.00001 0.00001 2.04065 R40 2.64778 0.00013 0.00000 0.00015 0.00015 2.64793 R41 2.64689 0.00012 0.00000 0.00015 0.00015 2.64704 R42 2.04175 -0.00000 0.00000 -0.00000 -0.00000 2.04175 R43 2.61880 -0.00016 0.00000 -0.00019 -0.00019 2.61861 R44 2.04954 -0.00001 0.00000 -0.00002 -0.00002 2.04953 R45 2.62082 -0.00015 0.00000 -0.00019 -0.00019 2.62063 R46 2.04768 -0.00001 0.00000 -0.00001 -0.00001 2.04767 R47 2.64560 0.00030 0.00000 0.00037 0.00037 2.64597 R48 2.04868 -0.00001 0.00000 -0.00001 -0.00001 2.04867 R49 2.64361 0.00031 0.00000 0.00038 0.00038 2.64399 R50 2.04887 -0.00001 0.00000 -0.00001 -0.00001 2.04885 R51 2.71824 -0.00088 0.00000 -0.00107 -0.00107 2.71716 A1 1.56069 0.00000 0.00000 0.00001 0.00001 1.56070 A2 1.87641 -0.00000 0.00000 -0.00000 -0.00000 1.87641 A3 2.09761 -0.00000 0.00000 -0.00000 -0.00000 2.09761 A4 1.91306 0.00000 0.00000 0.00000 0.00000 1.91306 A5 2.26403 0.00000 0.00000 0.00000 0.00000 2.26403 A6 1.95078 -0.00002 0.00000 -0.00003 -0.00003 1.95075 A7 1.79293 -0.00000 0.00000 -0.00000 -0.00000 1.79293 A8 1.79177 0.00000 0.00000 0.00000 0.00000 1.79177 A9 1.87140 -0.00000 0.00000 -0.00000 -0.00000 1.87140 A10 1.90145 -0.00000 0.00000 -0.00000 -0.00000 1.90145 A11 1.92967 0.00000 0.00000 0.00000 0.00000 1.92968 A12 1.92138 0.00000 0.00000 0.00000 0.00000 1.92139 A13 1.91068 -0.00000 0.00000 -0.00000 -0.00000 1.91068 A14 1.92844 -0.00000 0.00000 -0.00000 -0.00000 1.92844 A15 1.94036 0.00000 0.00000 0.00000 0.00000 1.94036 A16 1.94836 -0.00000 0.00000 -0.00000 -0.00000 1.94836 A17 1.85793 0.00000 0.00000 0.00000 0.00000 1.85793 A18 1.92055 -0.00000 0.00000 -0.00000 -0.00000 1.92054 A19 1.91221 -0.00000 0.00000 -0.00000 -0.00000 1.91221 A20 1.88230 0.00000 0.00000 0.00000 0.00000 1.88231 A21 1.92777 -0.00000 0.00000 -0.00000 -0.00000 1.92777 A22 1.89946 -0.00000 0.00000 -0.00000 -0.00000 1.89946 A23 1.87787 0.00000 0.00000 0.00000 0.00000 1.87787 A24 1.89339 0.00000 0.00000 0.00000 0.00000 1.89339 A25 1.95313 0.00000 0.00000 0.00000 0.00000 1.95313 A26 1.91163 -0.00000 0.00000 -0.00000 -0.00000 1.91163 A27 2.13272 -0.00000 0.00000 -0.00000 -0.00000 2.13272 A28 2.11511 0.00000 0.00000 0.00000 0.00000 2.11511 A29 2.03535 0.00000 0.00000 0.00000 0.00000 2.03535 A30 1.91672 0.00000 0.00000 0.00000 0.00000 1.91672 A31 1.92916 -0.00000 0.00000 -0.00000 -0.00000 1.92915 A32 1.91892 0.00000 0.00000 0.00000 0.00000 1.91892 A33 1.90343 0.00000 0.00000 0.00000 0.00000 1.90343 A34 1.89926 0.00000 0.00000 0.00000 0.00000 1.89926 A35 1.89592 0.00000 0.00000 0.00000 0.00000 1.89592 A36 1.98865 0.00001 0.00000 0.00001 0.00001 1.98865 A37 2.11414 0.00000 0.00000 0.00000 0.00000 2.11414 A38 2.18040 -0.00001 0.00000 -0.00001 -0.00001 2.18039 A39 2.07460 -0.00000 0.00000 -0.00000 -0.00000 2.07460 A40 2.04853 0.00000 0.00000 0.00000 0.00000 2.04854 A41 2.16002 -0.00000 0.00000 -0.00000 -0.00000 2.16002 A42 2.12733 -0.00000 0.00000 -0.00000 -0.00000 2.12733 A43 2.06258 0.00000 0.00000 0.00000 0.00000 2.06258 A44 2.09325 0.00000 0.00000 0.00000 0.00000 2.09325 A45 2.00319 0.00003 0.00000 0.00004 0.00004 2.00323 A46 2.07571 -0.00002 0.00000 -0.00003 -0.00003 2.07569 A47 2.20426 -0.00001 0.00000 -0.00001 -0.00001 2.20424 A48 2.04233 -0.00000 0.00000 -0.00000 -0.00000 2.04233 A49 2.11491 0.00000 0.00000 0.00000 0.00000 2.11491 A50 2.12594 0.00000 0.00000 0.00000 0.00000 2.12594 A51 2.06721 -0.00000 0.00000 -0.00000 -0.00000 2.06721 A52 2.12494 -0.00000 0.00000 -0.00000 -0.00000 2.12494 A53 2.09104 0.00000 0.00000 0.00000 0.00000 2.09104 A54 1.92546 -0.00000 0.00000 -0.00000 -0.00000 1.92545 A55 2.13947 0.00000 0.00000 0.00000 0.00000 2.13947 A56 2.21824 0.00000 0.00000 0.00000 0.00000 2.21824 A57 1.92144 -0.00002 0.00000 -0.00002 -0.00002 1.92142 A58 2.10988 0.00001 0.00000 0.00001 0.00001 2.10988 A59 2.25183 0.00001 0.00000 0.00002 0.00002 2.25185 A60 2.06681 -0.00000 0.00000 -0.00000 -0.00000 2.06681 A61 2.08225 -0.00000 0.00000 -0.00000 -0.00000 2.08225 A62 2.13413 0.00000 0.00000 0.00000 0.00000 2.13413 A63 2.11853 -0.00004 0.00000 -0.00004 -0.00004 2.11848 A64 2.08481 -0.00006 0.00000 -0.00007 -0.00007 2.08474 A65 2.07985 0.00009 0.00000 0.00011 0.00011 2.07996 A66 2.00136 0.00000 0.00000 0.00000 0.00000 2.00136 A67 2.12467 -0.00000 0.00000 -0.00000 -0.00000 2.12466 A68 2.15715 0.00000 0.00000 0.00000 0.00000 2.15715 A69 2.10630 0.00001 0.00000 0.00001 0.00001 2.10631 A70 2.09969 0.00001 0.00000 0.00002 0.00002 2.09970 A71 2.07713 -0.00002 0.00000 -0.00003 -0.00003 2.07710 A72 2.10535 0.00001 0.00000 0.00001 0.00001 2.10537 A73 2.07628 0.00001 0.00000 0.00001 0.00001 2.07629 A74 2.10155 -0.00002 0.00000 -0.00003 -0.00003 2.10152 A75 2.08715 -0.00009 0.00000 -0.00011 -0.00011 2.08704 A76 2.10297 0.00004 0.00000 0.00005 0.00005 2.10302 A77 2.09305 0.00005 0.00000 0.00006 0.00006 2.09311 A78 2.08784 -0.00009 0.00000 -0.00011 -0.00011 2.08773 A79 2.10325 0.00005 0.00000 0.00005 0.00005 2.10331 A80 2.09209 0.00005 0.00000 0.00006 0.00006 2.09215 A81 2.09985 0.00007 0.00000 0.00009 0.00009 2.09994 A82 2.09103 -0.00004 0.00000 -0.00005 -0.00005 2.09098 A83 2.09230 -0.00003 0.00000 -0.00004 -0.00004 2.09226 A84 3.14138 -0.00000 0.00000 -0.00000 -0.00000 3.14138 A85 3.14155 -0.00000 0.00000 -0.00000 -0.00000 3.14155 D1 0.00635 -0.00000 0.00000 -0.00000 -0.00000 0.00635 D2 -3.13706 0.00000 0.00000 0.00000 0.00000 -3.13706 D3 -0.00627 0.00000 0.00000 0.00000 0.00000 -0.00627 D4 3.12704 -0.00000 0.00000 -0.00000 -0.00000 3.12704 D5 -2.89447 -0.00001 0.00000 -0.00001 -0.00001 -2.89447 D6 -0.81550 -0.00000 0.00000 -0.00000 -0.00000 -0.81551 D7 1.30690 -0.00000 0.00000 -0.00000 -0.00000 1.30690 D8 3.02939 -0.00000 0.00000 -0.00001 -0.00001 3.02939 D9 0.01425 0.00000 0.00000 0.00000 0.00000 0.01426 D10 -1.02124 0.00000 0.00000 0.00001 0.00001 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0.00000 0.00000 -0.00739 D85 0.00530 -0.00000 0.00000 -0.00000 -0.00000 0.00530 D86 -3.12714 0.00000 0.00000 0.00000 0.00000 -3.12714 D87 3.13934 -0.00000 0.00000 -0.00000 -0.00000 3.13934 D88 0.00690 -0.00000 0.00000 -0.00000 -0.00000 0.00690 D89 -2.96453 0.00001 0.00000 0.00001 0.00001 -2.96452 D90 0.17713 0.00001 0.00000 0.00001 0.00001 0.17714 D91 0.18489 0.00001 0.00000 0.00001 0.00001 0.18491 D92 -2.95663 0.00001 0.00000 0.00001 0.00001 -2.95662 D93 3.14090 -0.00000 0.00000 -0.00000 -0.00000 3.14090 D94 -0.00130 0.00000 0.00000 0.00000 0.00000 -0.00130 D95 -0.00253 0.00000 0.00000 0.00000 0.00000 -0.00253 D96 3.13845 0.00000 0.00000 0.00000 0.00000 3.13845 D97 3.14017 -0.00000 0.00000 -0.00000 -0.00000 3.14017 D98 -0.00081 -0.00000 0.00000 -0.00000 -0.00000 -0.00081 D99 -0.00172 -0.00000 0.00000 -0.00000 -0.00000 -0.00172 D100 3.14050 -0.00000 0.00000 -0.00000 -0.00000 3.14050 D101 -3.13361 0.00000 0.00000 0.00000 0.00000 -3.13361 D102 0.02085 0.00000 0.00000 0.00000 0.00000 0.02085 D103 0.00791 0.00000 0.00000 0.00000 0.00000 0.00791 D104 -3.12081 0.00000 0.00000 0.00000 0.00000 -3.12081 D105 3.13521 -0.00000 0.00000 -0.00000 -0.00000 3.13521 D106 -0.00370 -0.00000 0.00000 -0.00000 -0.00000 -0.00370 D107 -0.00631 -0.00000 0.00000 -0.00000 -0.00000 -0.00631 D108 3.13796 -0.00000 0.00000 -0.00000 -0.00000 3.13796 D109 -0.00424 0.00000 0.00000 0.00000 0.00000 -0.00424 D110 -3.13945 0.00000 0.00000 0.00000 0.00000 -3.13945 D111 3.12465 0.00000 0.00000 0.00000 0.00000 3.12465 D112 -0.01056 0.00000 0.00000 0.00000 0.00000 -0.01056 D113 0.00108 0.00000 0.00000 0.00000 0.00000 0.00108 D114 -3.13894 0.00000 0.00000 0.00000 0.00000 -3.13894 D115 3.13995 0.00000 0.00000 0.00000 0.00000 3.13995 D116 -0.00007 0.00000 0.00000 0.00000 0.00000 -0.00007 D117 -0.00111 -0.00000 0.00000 -0.00000 -0.00000 -0.00111 D118 -3.13965 -0.00000 0.00000 -0.00000 -0.00000 -3.13965 D119 3.13414 -0.00000 0.00000 -0.00000 -0.00000 3.13414 D120 -0.00440 -0.00000 0.00000 -0.00000 -0.00000 -0.00440 D121 0.00268 0.00000 0.00000 0.00000 0.00000 0.00268 D122 3.14122 0.00000 0.00000 0.00000 0.00000 3.14122 D123 -3.14048 -0.00000 0.00000 -0.00000 -0.00000 -3.14048 D124 -0.00194 0.00000 0.00000 0.00000 0.00000 -0.00194 Item Value Threshold Converged? Maximum Force 0.041057 0.000002 NO RMS Force 0.002547 0.000001 NO Maximum Displacement 0.044424 0.000006 NO RMS Displacement 0.003139 0.000004 NO Predicted change in Energy=-1.966681D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.755048 -1.551162 2.612897 2 9 0 -3.555196 -0.922992 1.741008 3 9 0 -6.938873 -0.985952 -1.490181 4 8 0 -0.783688 0.306713 -1.222544 5 7 0 -2.201758 2.003515 0.786309 6 7 0 1.568842 -1.038586 0.239033 7 7 0 -1.992055 2.743317 -0.322008 8 7 0 -3.827061 3.466149 0.769331 9 7 0 8.686368 0.777822 -1.728977 10 6 0 -1.506254 -0.179947 -0.117797 11 6 0 -0.867390 -1.539148 0.287928 12 6 0 -1.386179 0.832488 1.046642 13 6 0 -2.976187 -0.397425 -0.489854 14 6 0 -0.780353 -2.488573 -0.909650 15 6 0 0.497989 -1.351211 0.898389 16 6 0 -3.934487 -0.763437 0.453297 17 6 0 -3.420428 -0.237925 -1.803063 18 6 0 2.667851 -0.932889 1.067790 19 6 0 -5.269980 -0.967283 0.153460 20 6 0 -4.752250 -0.433496 -2.157663 21 6 0 -3.304830 2.437194 1.415175 22 6 0 2.413693 -1.173046 2.390671 23 6 0 -5.652263 -0.794883 -1.168334 24 6 0 3.972563 -0.574366 0.480430 25 6 0 -2.990497 3.609210 -0.287444 26 6 0 5.155842 -0.656355 1.226456 27 6 0 4.033178 -0.142476 -0.850700 28 6 0 6.372646 -0.306939 0.662997 29 6 0 5.245714 0.207915 -1.425278 30 6 0 6.418982 0.127515 -0.667275 31 6 0 7.679274 0.489003 -1.257559 32 1 0 -1.520273 -1.972672 1.052840 33 1 0 -0.341441 1.141801 1.130443 34 1 0 -1.716533 0.404714 1.993123 35 1 0 -0.119309 -2.067663 -1.667894 36 1 0 -1.769179 -2.646212 -1.346257 37 1 0 -0.381611 -3.454098 -0.591385 38 1 0 -1.021896 1.243271 -1.338734 39 1 0 -2.694558 0.038198 -2.558826 40 1 0 -5.980350 -1.247050 0.921084 41 1 0 -5.094362 -0.310683 -3.178044 42 1 0 -3.673863 1.982225 2.323892 43 1 0 3.092452 -1.141912 3.229975 44 1 0 -3.111548 4.367650 -1.047369 45 1 0 5.132670 -1.006770 2.252589 46 1 0 3.116507 -0.083599 -1.425501 47 1 0 7.286531 -0.373433 1.242383 48 1 0 5.290098 0.544297 -2.455026 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.442183 0.000000 3 F 8.737914 4.679083 0.000000 4 O 4.531006 4.239820 6.295151 0.000000 5 N 4.971403 3.362690 6.046452 2.987566 0.000000 6 N 2.561294 5.340885 8.681830 3.079031 4.875583 7 N 5.882414 4.487903 6.304212 2.864988 1.348944 8 N 7.040445 4.503623 5.883024 4.817854 2.186595 9 N 9.337123 12.837034 15.726286 9.495281 11.241898 10 C 3.801369 2.864513 5.660957 1.406914 2.463460 11 C 2.835125 3.116952 6.350638 2.386574 3.818296 12 C 3.566482 2.875498 6.369820 2.405959 1.450602 13 C 4.988014 2.363941 4.129153 2.416547 2.827161 14 C 3.955317 4.144488 6.365710 2.812746 5.007546 15 C 1.745165 4.161933 7.819565 2.981571 4.307595 16 C 5.222655 1.351858 3.585102 3.725748 3.281656 17 C 6.217708 3.612190 3.610664 2.754276 3.635114 18 C 2.535436 6.259364 9.941589 4.323813 5.693399 19 C 6.533812 2.337254 2.342458 4.862435 4.317421 20 C 7.371414 4.107576 2.352034 4.143892 4.594671 21 C 5.815852 3.385218 5.776270 4.225242 1.341759 22 C 1.715651 6.009344 10.127513 5.046608 5.828113 23 C 7.478188 3.588645 1.339947 4.991941 4.853622 24 C 3.981702 7.640534 11.095592 5.128191 6.697856 25 C 7.005035 4.997435 6.176711 4.080552 2.086459 26 C 4.699988 8.730294 12.400439 6.496392 7.836001 27 C 4.972629 8.056648 11.022990 4.852034 6.794079 28 C 6.075164 10.005183 13.501622 7.425965 8.881093 29 C 6.290254 9.421270 12.243108 6.033618 7.973715 30 C 6.757043 10.314437 13.429419 7.226264 8.941445 31 C 8.190703 11.713174 14.694211 8.464997 10.203232 32 H 2.790794 2.390882 6.066449 3.303866 4.042959 33 H 3.263742 3.868382 7.410878 2.535647 2.078883 34 H 3.212208 2.281895 6.429634 3.349674 2.061069 35 H 4.399597 4.973551 6.907108 2.505474 5.189817 36 H 4.821386 3.961130 5.431658 3.115488 5.133704 37 H 3.896227 4.681688 7.063800 3.834545 5.915785 38 H 5.155752 4.538184 6.324792 0.973336 2.546734 39 H 6.416585 4.489226 4.495008 2.347163 3.910914 40 H 6.951280 2.580438 2.607900 5.832206 4.986190 41 H 8.324025 5.190475 2.589806 4.773581 5.425750 42 H 5.673059 2.965489 5.832454 4.872131 2.128781 43 H 2.451883 6.815876 11.087456 6.078478 6.625245 44 H 7.961184 5.996896 6.595874 4.684104 3.127176 45 H 4.426032 8.703319 12.638470 6.986063 8.062607 46 H 4.902947 7.432562 10.095995 3.924927 6.126344 47 H 6.776845 10.867092 14.498421 8.465630 9.792115 48 H 7.116282 9.899437 12.362052 6.202123 8.292374 6 7 8 9 10 6 N 0.000000 7 N 5.224705 0.000000 8 N 7.049086 2.254053 0.000000 9 N 7.604707 10.948582 13.040496 0.000000 10 C 3.212601 2.970383 4.412160 10.363530 0.000000 11 C 2.487606 4.469497 5.834758 10.035465 1.555695 12 C 3.589610 2.427254 3.601524 10.448122 1.547695 13 C 4.647542 3.295596 4.151714 11.786934 1.531805 14 C 2.990092 5.402427 6.896384 10.047857 2.546314 15 C 1.295844 4.945184 6.475312 8.859198 2.534064 16 C 5.514367 4.083070 4.242736 12.900534 2.561821 17 C 5.450140 3.622372 4.527993 12.149557 2.550989 18 C 1.380518 6.095962 7.850127 6.853537 4.404054 19 C 6.839729 4.973874 4.702832 14.190440 3.854752 20 C 6.787230 4.591344 4.962912 13.499908 3.842113 21 C 6.100577 2.198839 1.322341 12.507119 3.526231 22 C 2.315470 6.489002 7.943417 7.753957 4.758639 23 C 7.361007 5.160644 5.024172 14.435513 4.321014 24 C 2.460010 6.872234 8.788820 5.378647 5.525475 25 C 6.531979 1.322063 1.355389 12.101403 4.073016 26 C 3.740010 8.065231 9.894268 4.822454 6.813039 27 C 2.839627 6.701548 8.799434 4.823950 5.587831 28 C 4.877662 8.957819 10.875731 3.500222 7.918512 29 C 4.224107 7.747952 9.886740 3.500732 6.888324 30 C 5.070014 8.815167 10.871601 2.586725 7.950209 31 C 6.473847 9.974557 12.056841 1.148864 9.280112 32 H 3.328277 4.934910 5.914593 10.930656 2.141133 33 H 3.032801 2.720109 4.205061 9.476819 2.159146 34 H 3.994200 3.302243 3.914636 11.055025 2.200461 35 H 2.746857 5.335177 7.092994 9.254213 2.808895 36 H 4.029887 5.490517 6.787602 11.008585 2.767798 37 H 3.213808 6.408904 7.849362 10.071321 3.494163 38 H 3.795806 2.055500 4.153803 9.727246 1.936708 39 H 5.211915 3.579739 4.910197 11.435085 2.723651 40 H 7.582806 5.777094 5.184007 15.041128 4.715456 41 H 7.523599 5.206551 5.608233 13.899394 4.717703 42 H 6.399835 3.226225 2.154567 13.063370 3.916039 43 H 3.358243 7.318729 8.669985 7.718061 5.768973 44 H 7.265554 2.101873 2.150596 12.350801 4.911386 45 H 4.093445 8.453012 10.123430 5.627291 7.097724 46 H 2.465348 5.941932 8.101304 5.644244 4.805132 47 H 5.843039 9.912296 11.767671 3.480504 8.899472 48 H 4.859137 7.900329 10.102291 3.480852 7.223404 11 12 13 14 15 11 C 0.000000 12 C 2.543511 0.000000 13 C 2.521011 2.530144 0.000000 14 C 1.530743 3.901736 3.061179 0.000000 15 C 1.507396 2.888010 3.860935 2.489327 0.000000 16 C 3.167989 3.064785 1.393498 3.844773 4.493375 17 C 3.547312 3.661253 1.395460 3.582401 4.887866 18 C 3.670650 4.421782 5.879468 4.268551 2.216302 19 C 4.441610 4.372741 2.449505 4.858114 5.828531 20 C 4.721812 4.816712 2.436655 4.642935 6.143831 21 C 4.798239 2.528265 3.431065 6.003413 5.392635 22 C 3.914214 4.501956 6.160342 4.777516 2.434866 23 C 5.056642 5.074833 2.789210 5.164398 6.512022 24 C 4.938928 5.569196 7.018396 5.309117 3.584808 25 C 5.598591 3.473299 4.011770 6.515737 6.179118 26 C 6.159504 6.711708 8.315206 6.569503 4.720810 27 C 5.221374 5.824079 7.023276 5.355159 4.125278 28 C 7.353717 7.851423 9.420081 7.641867 5.971392 29 C 6.584630 7.105102 8.297054 6.621964 5.511007 30 C 7.535344 8.022159 9.411495 7.663751 6.300484 31 C 8.918935 9.360008 10.719794 8.975093 7.720451 32 H 1.095120 2.808369 2.642157 2.159861 2.117415 33 H 2.859011 1.092783 3.454919 4.187390 2.640758 34 H 2.721642 1.089931 2.897469 4.204001 3.030812 35 H 2.159674 4.169477 3.512724 1.090449 2.734990 36 H 2.170109 4.239576 2.692088 1.092362 3.443184 37 H 2.162454 4.697564 4.010659 1.092029 2.723097 38 H 3.226725 2.447747 2.689188 3.764188 3.747813 39 H 3.732368 3.916906 2.133009 3.573308 4.906643 40 H 5.160287 5.044467 3.426019 5.650923 6.479215 41 H 5.602622 5.736326 3.423530 5.338491 6.998170 42 H 4.941812 2.861252 3.750554 6.230267 5.527043 43 H 4.949120 5.359415 7.156798 5.826543 3.494473 44 H 6.458292 4.456362 4.799488 7.243012 7.037052 45 H 6.335933 6.879867 8.581717 6.867266 4.840741 46 H 4.574484 5.217747 6.172102 4.608202 3.723432 47 H 8.291943 8.758336 10.407910 8.612763 6.867219 48 H 7.055437 7.544362 8.548696 6.959659 6.148386 16 17 18 19 20 16 C 0.000000 17 C 2.373095 0.000000 18 C 6.633037 6.766972 0.000000 19 C 1.383834 2.789406 7.990391 0.000000 20 C 2.755850 1.392026 8.106222 2.427810 0.000000 21 C 3.400840 4.186488 6.866663 4.128463 4.806355 22 C 6.649856 7.245607 1.368316 8.005390 8.519684 23 C 2.362505 2.386245 8.616472 1.386724 1.385422 24 C 7.909357 7.744924 1.475061 9.256667 9.116015 25 C 4.534297 4.157209 7.381342 5.131737 4.790090 26 C 9.123778 9.105245 2.508335 10.485502 10.472450 27 C 8.097511 7.514809 2.483843 9.393476 8.886878 28 C 10.319368 10.099036 3.779044 11.672464 11.477607 29 C 9.420650 8.685823 3.763269 10.698286 10.045252 30 C 10.451976 9.911486 4.266836 11.768773 11.284167 31 C 11.805722 11.136849 5.704681 13.107056 12.498159 32 H 2.765887 3.843972 4.315293 3.984971 4.808541 33 H 4.122916 4.470936 3.655695 5.449149 5.722625 34 H 2.941931 4.210377 4.676349 4.230097 5.210297 35 H 4.555880 3.776718 4.066933 5.572933 4.937056 36 H 3.387004 2.955527 5.333886 4.162157 3.801737 37 H 4.577548 4.587630 4.290522 5.534907 5.538931 38 H 3.965027 2.857009 4.913376 5.015915 4.171058 39 H 3.354538 1.083655 6.546051 3.873020 2.148842 40 H 2.153663 3.872016 8.655149 1.082655 3.413032 41 H 3.838872 2.167469 8.869397 3.400130 1.083191 42 H 3.332523 4.693086 7.091757 3.994742 5.204129 43 H 7.565121 8.280475 2.213373 8.912110 9.542947 44 H 5.409000 4.677371 8.122257 5.878974 5.193809 45 H 9.247162 9.497101 2.735789 10.612400 10.839309 46 H 7.328614 6.549649 2.671906 8.579463 7.910489 47 H 11.255488 11.132479 4.655714 12.617622 12.509843 48 H 9.760198 8.769845 4.633409 10.981999 10.094219 21 22 23 24 25 21 C 0.000000 22 C 6.832784 0.000000 23 C 4.757235 8.824351 0.000000 24 C 7.931185 2.537227 9.767514 0.000000 25 C 2.090774 7.697242 5.220824 8.159420 0.000000 26 C 9.010474 3.023533 11.071104 1.401223 9.319323 27 C 8.101559 3.767134 9.712584 1.400753 7.982757 28 C 10.087100 4.405487 12.173344 2.421827 10.193528 29 C 9.281684 4.948623 10.947033 2.421693 8.983242 30 C 10.209003 5.204310 12.116800 2.791922 10.040158 31 C 11.471246 6.618031 13.393513 4.229783 11.158890 32 H 4.771043 4.231463 4.836749 5.696855 5.925818 33 H 3.246658 3.812802 6.102454 4.688111 3.887930 34 H 2.643424 4.439159 5.188816 5.967633 4.134339 35 H 6.320332 4.867072 5.699395 4.856815 6.509704 36 H 5.985378 5.799247 4.305509 6.371573 6.460882 37 H 6.875960 4.680767 5.931616 5.329210 7.535847 38 H 3.771108 5.616968 5.061956 5.617631 3.252425 39 H 4.681911 7.215183 3.372759 7.352742 4.242509 40 H 4.579977 8.522037 2.162815 9.985347 5.829496 41 H 5.643661 9.387500 2.141176 9.780751 5.305410 42 H 1.081180 6.857006 4.880783 8.270571 3.151689 43 H 7.551736 1.079867 9.794672 2.942227 8.482196 44 H 3.134987 8.546796 5.755138 8.771677 1.080450 45 H 9.151697 2.727555 11.316466 2.161798 9.682194 46 H 7.460389 4.030387 8.801329 2.146219 7.226860 47 H 10.959307 5.069763 13.168203 3.406366 11.127404 48 H 9.614276 5.890990 11.098839 3.406494 9.091774 26 27 28 29 30 26 C 0.000000 27 C 2.416407 0.000000 28 C 1.385709 2.791315 0.000000 29 C 2.790472 1.386779 2.428156 0.000000 30 C 2.407528 2.408028 1.400186 1.399139 0.000000 31 C 3.721544 3.722676 2.455470 2.455475 1.437861 32 H 6.806860 6.149301 8.076188 7.528254 8.390551 33 H 5.784696 4.971076 6.884499 6.214512 7.068514 34 H 6.995940 6.437851 8.228639 7.758677 8.563945 35 H 6.180313 4.649441 7.118896 5.832717 6.969168 36 H 7.650771 6.338898 8.706241 7.573706 8.671826 37 H 6.464928 5.524894 7.556327 6.765538 7.686468 38 H 6.953649 5.264242 7.815967 6.353140 7.553968 39 H 8.742971 6.943542 9.628783 8.022572 9.308199 40 H 11.156027 10.228883 12.391406 11.560573 12.575999 41 H 11.161801 9.421083 12.093217 10.500395 11.792077 42 H 9.280633 8.601795 10.437011 9.836834 10.688898 43 H 2.916750 4.305316 4.248085 5.303767 5.278807 44 H 9.937839 8.451451 10.711073 9.342914 10.438114 45 H 1.084563 3.403864 2.134035 3.874912 3.386267 46 H 3.394085 1.083581 3.874809 2.149070 3.394969 47 H 2.149450 3.875390 1.084110 3.408712 2.156475 48 H 3.874649 2.150666 3.408604 1.084207 2.155027 31 32 33 34 35 31 C 0.000000 32 H 9.799462 0.000000 33 H 8.394080 3.331007 0.000000 34 H 9.942596 2.564101 1.782804 0.000000 35 H 8.217227 3.061718 4.263883 4.697533 0.000000 36 H 9.955437 2.504252 4.745685 4.523536 1.777707 37 H 8.998317 2.488906 4.908014 4.832404 1.774790 38 H 8.734178 4.038600 2.563231 3.505277 3.447505 39 H 10.464842 4.297287 4.512849 4.670236 3.443881 40 H 13.940792 4.520639 6.127621 4.696566 6.459723 41 H 12.941930 5.782448 6.577464 6.217917 5.488049 42 H 11.997926 4.679181 3.638085 2.535565 6.706028 43 H 6.620935 5.167911 4.627634 5.200787 5.929717 44 H 11.468650 6.866056 4.777286 5.186089 7.124030 45 H 4.587337 6.828910 5.986774 6.997942 6.639200 46 H 4.601621 5.586636 4.471226 5.940010 3.803390 47 H 2.673528 8.952837 7.777816 9.067760 8.135515 48 H 2.673041 8.063585 6.702748 8.300505 6.058349 36 37 38 39 40 36 H 0.000000 37 H 1.774221 0.000000 38 H 3.960626 4.799351 0.000000 39 H 3.087507 4.627816 2.395542 0.000000 40 H 4.983216 6.205199 5.991222 4.955609 0.000000 41 H 4.457239 6.227511 4.731048 2.502840 4.297047 42 H 6.206468 6.992237 4.581901 5.345953 4.209035 43 H 6.843996 5.658455 6.594699 8.269967 9.362572 44 H 7.147415 8.297001 3.770051 4.604621 6.605278 45 H 7.954558 6.669700 7.472548 9.247009 11.195082 46 H 5.517536 4.928778 4.346780 5.921803 9.466409 47 H 9.688781 8.464846 8.849060 10.688348 13.299495 48 H 7.825734 7.185305 6.447940 8.001353 11.900842 41 42 43 44 45 41 H 0.000000 42 H 6.127524 0.000000 43 H 10.429649 7.507612 0.000000 44 H 5.509821 4.167955 9.334911 0.000000 45 H 11.600367 9.300226 2.266283 10.379849 0.000000 46 H 8.398890 8.027123 4.774312 7.664547 4.294823 47 H 13.146506 11.262727 4.704400 11.655080 2.461859 48 H 10.444652 10.259546 6.323937 9.337408 4.959055 46 47 48 46 H 0.000000 47 H 4.958902 0.000000 48 H 2.485693 4.301024 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2894056 0.0617735 0.0598756 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3108.2448345716 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : TetraHydroFuran, Eps= 7.425700 Eps(inf)= 1.974025 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-44069.chk" B after Tr= -0.000429 -0.000142 0.000225 Rot= 1.000000 0.000005 0.000012 0.000010 Ang= 0.00 deg. ExpMin= 1.17D-01 ExpMax= 2.19D+04 ExpMxC= 3.30D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 1009 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 1009 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= 41381388. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 235. Iteration 1 A*A^-1 deviation from orthogonality is 2.89D-15 for 2460 748. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 235. Iteration 1 A^-1*A deviation from orthogonality is 2.00D-15 for 2397 960. Error on total polarization charges = 0.00945 SCF Done: E(RM062X) = -1794.87981427 A.U. after 10 cycles NFock= 10 Conv=0.79D-08 -V/T= 2.0070 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000019735 -0.000012383 -0.000005910 2 9 -0.000000033 -0.000003672 -0.000000756 3 9 -0.000001955 0.000001203 -0.000000122 4 8 0.000001953 0.000003808 0.000000767 5 7 0.000014670 0.000015210 0.000020932 6 7 -0.000001713 -0.000003275 0.000004284 7 7 -0.000004501 -0.000002424 0.000002064 8 7 -0.000001962 -0.000000889 0.000003139 9 7 0.020417487 0.005857936 -0.009559317 10 6 0.000004024 -0.000003796 -0.000003909 11 6 0.000003360 -0.000000638 -0.000001646 12 6 0.000000252 -0.000010653 -0.000005252 13 6 -0.000003437 0.000014442 0.000007140 14 6 0.000005057 0.000001689 -0.000001645 15 6 -0.000013948 -0.000013051 0.000019572 16 6 -0.000000298 0.000004305 0.000001098 17 6 0.000001481 -0.000008611 -0.000001016 18 6 -0.000005225 -0.000011766 0.000021733 19 6 -0.000000298 -0.000000967 -0.000000231 20 6 -0.000001029 0.000002218 0.000000714 21 6 -0.000006355 -0.000010686 -0.000005260 22 6 0.000003733 0.000015698 -0.000015309 23 6 0.000001439 0.000000522 0.000000365 24 6 0.000056293 0.000016631 -0.000028524 25 6 -0.000001598 -0.000000651 0.000004277 26 6 -0.000093509 -0.000023463 -0.000001680 27 6 -0.000059824 -0.000017443 0.000068021 28 6 0.000006996 0.000079348 -0.000239109 29 6 0.000211552 -0.000013050 0.000138628 30 6 -0.000510728 -0.000144699 0.000234050 31 6 -0.019979760 -0.005727317 0.009352800 32 1 -0.000011122 0.000000590 -0.000010217 33 1 -0.000000714 0.000000454 -0.000000700 34 1 0.000005206 -0.000004094 0.000001369 35 1 -0.000002914 0.000003503 -0.000003524 36 1 -0.000001175 -0.000002041 -0.000001401 37 1 0.000003392 0.000001756 -0.000004083 38 1 -0.000005900 -0.000001626 -0.000002448 39 1 -0.000000332 0.000003605 0.000001071 40 1 0.000000087 -0.000000947 -0.000000114 41 1 -0.000000591 0.000002629 0.000000540 42 1 0.000003186 0.000000122 0.000005688 43 1 0.000000393 -0.000003384 -0.000004901 44 1 -0.000000452 0.000001146 0.000005855 45 1 -0.000010236 -0.000007662 0.000003348 46 1 -0.000007782 -0.000001351 0.000004934 47 1 0.000005968 -0.000001730 0.000000881 48 1 0.000000595 0.000005454 -0.000006196 ------------------------------------------------------------------- Cartesian Forces: Max 0.020417487 RMS 0.002716371 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.023292539 RMS 0.001445017 Search for a local minimum. Step number 176 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 63 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Use linear search instead of GDIIS. Skip linear search -- no minimum in search direction. Steepest descent instead of Quadratic search. Steepest descent step scaled to max of 0.05000. Iteration 1 RMS(Cart)= 0.00313711 RMS(Int)= 0.00000013 Iteration 2 RMS(Cart)= 0.00000036 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29788 -0.00001 0.00000 -0.00003 -0.00003 3.29786 R2 3.24211 0.00002 0.00000 0.00005 0.00005 3.24216 R3 2.55464 -0.00000 0.00000 -0.00000 -0.00000 2.55464 R4 2.53213 0.00000 0.00000 0.00000 0.00000 2.53214 R5 2.65868 0.00000 0.00000 0.00000 0.00000 2.65868 R6 1.83934 -0.00000 0.00000 -0.00000 -0.00000 1.83934 R7 2.54914 -0.00000 0.00000 -0.00000 -0.00000 2.54913 R8 2.74124 0.00000 0.00000 0.00001 0.00001 2.74125 R9 2.53556 -0.00000 0.00000 -0.00000 -0.00000 2.53556 R10 2.44879 0.00001 0.00000 0.00003 0.00003 2.44882 R11 2.60880 0.00001 0.00000 0.00002 0.00002 2.60882 R12 2.49834 0.00000 0.00000 0.00000 0.00000 2.49834 R13 2.49886 0.00000 0.00000 0.00000 0.00000 2.49887 R14 2.56131 -0.00000 0.00000 -0.00000 -0.00000 2.56131 R15 2.17104 0.02329 0.00000 0.05000 0.05000 2.22104 R16 2.93984 0.00000 0.00000 0.00000 0.00000 2.93984 R17 2.92472 -0.00000 0.00000 -0.00000 -0.00000 2.92472 R18 2.89469 0.00000 0.00000 0.00000 0.00000 2.89469 R19 2.89268 -0.00000 0.00000 -0.00000 -0.00000 2.89268 R20 2.84857 0.00000 0.00000 0.00001 0.00001 2.84857 R21 2.06948 0.00000 0.00000 0.00000 0.00000 2.06948 R22 2.06506 -0.00000 0.00000 -0.00000 -0.00000 2.06506 R23 2.05967 -0.00000 0.00000 -0.00000 -0.00000 2.05967 R24 2.63333 0.00000 0.00000 0.00000 0.00000 2.63333 R25 2.63704 -0.00000 0.00000 -0.00000 -0.00000 2.63704 R26 2.06065 -0.00000 0.00000 -0.00000 -0.00000 2.06065 R27 2.06426 0.00000 0.00000 0.00000 0.00000 2.06427 R28 2.06364 0.00000 0.00000 0.00000 0.00000 2.06364 R29 2.61507 0.00000 0.00000 0.00000 0.00000 2.61507 R30 2.63055 0.00000 0.00000 0.00000 0.00000 2.63055 R31 2.04781 0.00000 0.00000 0.00000 0.00000 2.04781 R32 2.58574 -0.00001 0.00000 -0.00002 -0.00002 2.58573 R33 2.78746 0.00004 0.00000 0.00010 0.00010 2.78756 R34 2.62053 -0.00000 0.00000 -0.00000 -0.00000 2.62053 R35 2.04592 0.00000 0.00000 0.00000 0.00000 2.04592 R36 2.61807 -0.00000 0.00000 -0.00000 -0.00000 2.61807 R37 2.04693 0.00000 0.00000 0.00000 0.00000 2.04693 R38 2.04313 -0.00000 0.00000 -0.00000 -0.00000 2.04313 R39 2.04065 -0.00000 0.00000 -0.00001 -0.00001 2.04065 R40 2.64793 -0.00007 0.00000 -0.00015 -0.00015 2.64778 R41 2.64704 -0.00007 0.00000 -0.00015 -0.00015 2.64689 R42 2.04175 0.00000 0.00000 0.00000 0.00000 2.04175 R43 2.61861 0.00009 0.00000 0.00019 0.00019 2.61880 R44 2.04953 0.00001 0.00000 0.00002 0.00002 2.04954 R45 2.62063 0.00009 0.00000 0.00019 0.00019 2.62082 R46 2.04767 0.00000 0.00000 0.00001 0.00001 2.04768 R47 2.64597 -0.00017 0.00000 -0.00037 -0.00037 2.64560 R48 2.04867 0.00001 0.00000 0.00001 0.00001 2.04868 R49 2.64399 -0.00018 0.00000 -0.00038 -0.00038 2.64361 R50 2.04885 0.00001 0.00000 0.00001 0.00001 2.04887 R51 2.71716 0.00050 0.00000 0.00107 0.00107 2.71824 A1 1.56070 -0.00000 0.00000 -0.00001 -0.00001 1.56069 A2 1.87641 -0.00000 0.00000 -0.00000 -0.00000 1.87641 A3 2.09761 0.00000 0.00000 0.00000 0.00000 2.09761 A4 1.91306 -0.00000 0.00000 -0.00000 -0.00000 1.91306 A5 2.26403 -0.00000 0.00000 -0.00000 -0.00000 2.26403 A6 1.95075 0.00001 0.00000 0.00003 0.00003 1.95078 A7 1.79293 0.00000 0.00000 0.00000 0.00000 1.79293 A8 1.79177 -0.00000 0.00000 -0.00000 -0.00000 1.79177 A9 1.87140 0.00000 0.00000 0.00000 0.00000 1.87140 A10 1.90145 0.00000 0.00000 0.00000 0.00000 1.90145 A11 1.92968 -0.00000 0.00000 -0.00000 -0.00000 1.92967 A12 1.92139 -0.00000 0.00000 -0.00000 -0.00000 1.92138 A13 1.91068 0.00000 0.00000 0.00000 0.00000 1.91068 A14 1.92844 0.00000 0.00000 0.00000 0.00000 1.92844 A15 1.94036 -0.00000 0.00000 -0.00000 -0.00000 1.94036 A16 1.94836 0.00000 0.00000 0.00000 0.00000 1.94836 A17 1.85793 -0.00000 0.00000 -0.00000 -0.00000 1.85793 A18 1.92054 0.00000 0.00000 0.00000 0.00000 1.92055 A19 1.91221 -0.00000 0.00000 -0.00000 -0.00000 1.91221 A20 1.88231 -0.00000 0.00000 -0.00000 -0.00000 1.88231 A21 1.92777 0.00000 0.00000 0.00000 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-0.00440 D121 0.00268 0.00000 0.00000 0.00000 0.00000 0.00268 D122 3.14122 -0.00000 0.00000 -0.00000 -0.00000 3.14122 D123 -3.14048 0.00000 0.00000 0.00000 0.00000 -3.14048 D124 -0.00194 -0.00000 0.00000 -0.00000 -0.00000 -0.00194 Item Value Threshold Converged? Maximum Force 0.023293 0.000002 NO RMS Force 0.001445 0.000001 NO Maximum Displacement 0.044396 0.000006 NO RMS Displacement 0.003137 0.000004 NO Predicted change in Energy=-7.324682D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.754249 -1.551363 2.613186 2 9 0 -3.555898 -0.922933 1.741040 3 9 0 -6.939387 -0.985781 -1.490350 4 8 0 -0.784149 0.306562 -1.222383 5 7 0 -2.202235 2.003467 0.786383 6 7 0 1.568248 -1.038820 0.239390 7 7 0 -1.992452 2.743244 -0.321936 8 7 0 -3.827474 3.466175 0.769309 9 7 0 8.709861 0.784115 -1.739197 10 6 0 -1.506798 -0.180044 -0.117665 11 6 0 -0.868031 -1.539274 0.288117 12 6 0 -1.386727 0.832398 1.046767 13 6 0 -2.976724 -0.397449 -0.489799 14 6 0 -0.780962 -2.488714 -0.909446 15 6 0 0.497318 -1.351401 0.898673 16 6 0 -3.935101 -0.763385 0.453303 17 6 0 -3.420879 -0.237958 -1.803039 18 6 0 2.667230 -0.933165 1.068209 19 6 0 -5.270588 -0.967165 0.153390 20 6 0 -4.752691 -0.433463 -2.157714 21 6 0 -3.305316 2.437205 1.415191 22 6 0 2.412948 -1.173314 2.391060 23 6 0 -5.652783 -0.794776 -1.168431 24 6 0 3.972046 -0.574685 0.480927 25 6 0 -2.990857 3.609182 -0.287430 26 6 0 5.155232 -0.656735 1.226942 27 6 0 4.032865 -0.142776 -0.850105 28 6 0 6.372145 -0.307325 0.663468 29 6 0 5.245597 0.207569 -1.424534 30 6 0 6.418666 0.127113 -0.666597 31 6 0 7.679522 0.488690 -1.257006 32 1 0 -1.520988 -1.972757 1.052989 33 1 0 -0.341977 1.141657 1.130613 34 1 0 -1.717147 0.404653 1.993237 35 1 0 -0.119849 -2.067843 -1.667651 36 1 0 -1.769768 -2.646311 -1.346118 37 1 0 -0.382288 -3.454255 -0.591145 38 1 0 -1.022308 1.243126 -1.338603 39 1 0 -2.694948 0.038106 -2.558764 40 1 0 -5.981020 -1.246874 0.920979 41 1 0 -5.094735 -0.310658 -3.178119 42 1 0 -3.674408 1.982268 2.323900 43 1 0 3.091648 -1.142209 3.230409 44 1 0 -3.111840 4.367616 -1.047373 45 1 0 5.131999 -1.007177 2.253072 46 1 0 3.116263 -0.083815 -1.425015 47 1 0 7.285994 -0.373884 1.242917 48 1 0 5.290098 0.543982 -2.454275 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.442177 0.000000 3 F 8.737902 4.679084 0.000000 4 O 4.531020 4.239827 6.295150 0.000000 5 N 4.971401 3.362677 6.046465 2.987574 0.000000 6 N 2.561289 5.340905 8.681859 3.079059 4.875578 7 N 5.882427 4.487883 6.304204 2.864999 1.348944 8 N 7.040437 4.503586 5.883024 4.817864 2.186597 9 N 9.364265 12.863706 15.750982 9.520051 11.266731 10 C 3.801368 2.864521 5.660963 1.406915 2.463465 11 C 2.835116 3.116969 6.350643 2.386579 3.818296 12 C 3.566478 2.875501 6.369833 2.405961 1.450605 13 C 4.988005 2.363942 4.129157 2.416546 2.827167 14 C 3.955304 4.144516 6.365725 2.812740 5.007548 15 C 1.745151 4.161939 7.819571 2.981589 4.307591 16 C 5.222644 1.351857 3.585105 3.725750 3.281652 17 C 6.217698 3.612190 3.610666 2.754271 3.635132 18 C 2.535472 6.259404 9.941634 4.323858 5.693410 19 C 6.533801 2.337253 2.342460 4.862435 4.317422 20 C 7.371402 4.107575 2.352035 4.143888 4.594689 21 C 5.815835 3.385188 5.776286 4.225248 1.341759 22 C 1.715675 6.009355 10.127521 5.046626 5.828108 23 C 7.478176 3.588645 1.339950 4.991939 4.853632 24 C 3.981789 7.640622 11.095689 5.128279 6.697904 25 C 7.005042 4.997402 6.176698 4.080563 2.086461 26 C 4.700072 8.730347 12.400474 6.496413 7.836012 27 C 4.972708 8.056799 11.023197 4.852228 6.794183 28 C 6.075342 10.005308 13.501708 7.426024 8.881152 29 C 6.290408 9.421530 12.243458 6.033946 7.973933 30 C 6.757208 10.314613 13.429619 7.226454 8.941576 31 C 8.191434 11.713907 14.694932 8.465701 10.203877 32 H 2.790787 2.390900 6.066444 3.303868 4.042961 33 H 3.263754 3.868390 7.410887 2.535643 2.078887 34 H 3.212185 2.281906 6.429656 3.349674 2.061071 35 H 4.399587 4.973573 6.907126 2.505465 5.189815 36 H 4.821375 3.961166 5.431677 3.115480 5.133714 37 H 3.896210 4.681718 7.063816 3.834540 5.915786 38 H 5.155770 4.538182 6.324783 0.973335 2.546745 39 H 6.416576 4.489226 4.495010 2.347156 3.910936 40 H 6.951268 2.580437 2.607901 5.832207 4.986186 41 H 8.324012 5.190475 2.589806 4.773575 5.425773 42 H 5.673027 2.965462 5.832487 4.872136 2.128779 43 H 2.451898 6.815876 11.087457 6.078494 6.625235 44 H 7.961196 5.996861 6.595848 4.684115 3.127178 45 H 4.426117 8.703381 12.638514 6.986094 8.062639 46 H 4.903047 7.432750 10.096233 3.925133 6.126455 47 H 6.777004 10.867208 14.498505 8.465690 9.792176 48 H 7.116428 9.899705 12.362428 6.202451 8.292588 6 7 8 9 10 6 N 0.000000 7 N 5.224718 0.000000 8 N 7.049086 2.254052 0.000000 9 N 7.631549 10.972070 13.064104 0.000000 10 C 3.212615 2.970387 4.412162 10.389375 0.000000 11 C 2.487626 4.469502 5.834755 10.062016 1.555696 12 C 3.589595 2.427258 3.601528 10.474017 1.547695 13 C 4.647563 3.295591 4.151712 11.812424 1.531806 14 C 2.990118 5.402430 6.896386 10.073511 2.546313 15 C 1.295860 4.945195 6.475307 8.886206 2.534068 16 C 5.514389 4.083054 4.242714 12.926596 2.561825 17 C 5.450164 3.622379 4.528011 12.173889 2.550989 18 C 1.380530 6.095992 7.850141 6.880696 4.404089 19 C 6.839753 4.973857 4.702812 14.216253 3.854756 20 C 6.787256 4.591347 4.962929 13.523978 3.842114 21 C 6.100565 2.198837 1.322343 12.531854 3.526232 22 C 2.315446 6.489015 7.943412 7.780853 4.758644 23 C 7.361034 5.160636 5.024171 14.460437 4.321018 24 C 2.460082 6.872298 8.788869 5.405755 5.525558 25 C 6.531990 1.322064 1.355388 12.124167 4.073019 26 C 3.740013 8.065250 9.894282 4.848651 6.813065 27 C 2.839759 6.701680 8.799543 4.850145 5.587998 28 C 4.877740 8.957872 10.875787 3.525473 7.918593 29 C 4.224337 7.748207 9.886965 3.525981 6.888614 30 C 5.070183 8.815318 10.871731 2.613752 7.950387 31 C 6.474577 9.975191 12.057459 1.175323 9.280829 32 H 3.328297 4.934912 5.914586 10.957506 2.141133 33 H 3.032774 2.720118 4.205070 9.502601 2.159143 34 H 3.994173 3.302246 3.914639 11.081406 2.200460 35 H 2.746883 5.335180 7.092997 9.279147 2.808891 36 H 4.029916 5.490522 6.787611 11.033811 2.767800 37 H 3.213831 6.408908 7.849363 10.096979 3.494162 38 H 3.795830 2.055515 4.153816 9.751220 1.936707 39 H 5.211937 3.579758 4.910228 11.458530 2.723648 40 H 7.582830 5.777072 5.183975 15.067297 4.715460 41 H 7.523625 5.206559 5.608262 13.922496 4.717704 42 H 6.399812 3.226222 2.154568 13.088715 3.916039 43 H 3.358218 7.318741 8.669975 7.744162 5.768974 44 H 7.265572 2.101874 2.150595 12.372256 4.911388 45 H 4.093438 8.453054 10.123468 5.652260 7.097759 46 H 2.465488 5.942055 8.101418 5.669246 4.805322 47 H 5.843100 9.912356 11.767732 3.501623 8.899548 48 H 4.859347 7.900579 10.102515 3.501969 7.223694 11 12 13 14 15 11 C 0.000000 12 C 2.543506 0.000000 13 C 2.521013 2.530148 0.000000 14 C 1.530743 3.901731 3.061186 0.000000 15 C 1.507399 2.887999 3.860939 2.489332 0.000000 16 C 3.167998 3.064790 1.393499 3.844793 4.493379 17 C 3.547308 3.661260 1.395460 3.582397 4.887870 18 C 3.670692 4.421792 5.879506 4.268592 2.216344 19 C 4.441619 4.372748 2.449507 4.858135 5.828536 20 C 4.721810 4.816722 2.436657 4.642936 6.143835 21 C 4.798234 2.528266 3.431067 6.003414 5.392621 22 C 3.914220 4.501948 6.160347 4.777518 2.434866 23 C 5.056646 5.074843 2.789212 5.164411 6.512027 24 C 4.939023 5.569247 7.018484 5.309212 3.584903 25 C 5.598593 3.473304 4.011763 6.515740 6.179125 26 C 6.159542 6.711722 8.315235 6.569529 4.720857 27 C 5.221545 5.824179 7.023461 5.355360 4.125420 28 C 7.353824 7.851496 9.420164 7.641954 5.971517 29 C 6.584913 7.105313 8.297369 6.622286 5.511246 30 C 7.535534 8.022294 9.411682 7.663952 6.300669 31 C 8.919680 9.360682 10.720514 8.975830 7.721200 32 H 1.095121 2.808373 2.642150 2.159861 2.117417 33 H 2.859007 1.092782 3.454919 4.187378 2.640748 34 H 2.721633 1.089930 2.897476 4.203995 3.030784 35 H 2.159674 4.169466 3.512732 1.090449 2.734996 36 H 2.170112 4.239579 2.692100 1.092363 3.443190 37 H 2.162452 4.697558 4.010665 1.092029 2.723097 38 H 3.226728 2.447752 2.689181 3.764180 3.747831 39 H 3.732358 3.916912 2.133008 3.573292 4.906645 40 H 5.160298 5.044474 3.426020 5.650949 6.479220 41 H 5.602617 5.736337 3.423531 5.338487 6.998174 42 H 4.941804 2.861250 3.750562 6.230267 5.527017 43 H 4.949120 5.359404 7.156797 5.826541 3.494467 44 H 6.458294 4.456366 4.799478 7.243015 7.037064 45 H 6.335972 6.879899 8.581754 6.867284 4.840781 46 H 4.574689 5.217861 6.172316 4.608440 3.723597 47 H 8.292038 8.758407 10.407989 8.612837 6.867326 48 H 7.055722 7.544565 8.549023 6.959993 6.148615 16 17 18 19 20 16 C 0.000000 17 C 2.373094 0.000000 18 C 6.633077 6.767012 0.000000 19 C 1.383835 2.789405 7.990433 0.000000 20 C 2.755850 1.392027 8.106264 2.427809 0.000000 21 C 3.400829 4.186509 6.866666 4.128459 4.806379 22 C 6.649863 7.245612 1.368308 8.005398 8.519689 23 C 2.362507 2.386246 8.616515 1.386724 1.385422 24 C 7.909447 7.745013 1.475111 9.256760 9.116107 25 C 4.534273 4.157219 7.381370 5.131710 4.790094 26 C 9.123818 9.105265 2.508339 10.485543 10.472473 27 C 8.097686 7.515014 2.483869 9.393661 8.887088 28 C 10.319472 10.099099 3.779138 11.672567 11.477672 29 C 9.420948 8.686171 3.763379 10.698598 10.045608 30 C 10.452160 9.911681 4.266967 11.768963 11.284365 31 C 11.806452 11.137552 5.705380 13.107787 12.498862 32 H 2.765890 3.843957 4.315339 3.984971 4.808528 33 H 4.122920 4.470937 3.655695 5.449156 5.722629 34 H 2.941943 4.210387 4.676344 4.230114 5.210313 35 H 4.555898 3.776719 4.066969 5.572953 4.937062 36 H 3.387032 2.955521 5.333929 4.162186 3.801738 37 H 4.577569 4.587624 4.290561 5.534929 5.538930 38 H 3.965019 2.857001 4.913418 5.015906 4.171049 39 H 3.354537 1.083655 6.546088 3.873019 2.148843 40 H 2.153663 3.872016 8.655190 1.082655 3.413031 41 H 3.838872 2.167470 8.869437 3.400129 1.083191 42 H 3.332522 4.693112 7.091748 3.994754 5.204163 43 H 7.565119 8.280475 2.213355 8.912108 9.542947 44 H 5.408971 4.677376 8.122291 5.878939 5.193805 45 H 9.247211 9.497129 2.735775 10.612450 10.839340 46 H 7.328822 6.549877 2.671927 8.579683 7.910723 47 H 11.255585 11.132540 4.655781 12.617718 12.509907 48 H 9.760508 8.770214 4.633497 10.982330 10.094600 21 22 23 24 25 21 C 0.000000 22 C 6.832768 0.000000 23 C 4.757248 8.824358 0.000000 24 C 7.931225 2.537272 9.767608 0.000000 25 C 2.090773 7.697251 5.220810 8.159481 0.000000 26 C 9.010482 3.023598 11.071137 1.401142 9.319342 27 C 8.101652 3.767133 9.712786 1.400676 7.982885 28 C 10.087160 4.405650 12.173429 2.421834 10.193578 29 C 9.281888 4.948687 10.947373 2.421702 8.983493 30 C 10.209123 5.204436 12.116996 2.792003 10.040303 31 C 11.471879 6.618719 13.394233 4.230432 11.159504 32 H 4.771036 4.231477 4.836742 5.696954 5.925814 33 H 3.246661 3.812798 6.102461 4.688147 3.887941 34 H 2.643424 4.439136 5.188835 5.967671 4.134342 35 H 6.320330 4.867071 5.699411 4.856904 6.509709 36 H 5.985388 5.799253 4.305526 6.371668 6.460887 37 H 6.875957 4.680767 5.931628 5.329304 7.535849 38 H 3.771118 5.616988 5.061947 5.617713 3.252440 39 H 4.681938 7.215186 3.372759 7.352826 4.242535 40 H 4.579965 8.522045 2.162814 9.985440 5.829460 41 H 5.643693 9.387504 2.141176 9.780841 5.305425 42 H 1.081179 6.856975 4.880811 8.270600 3.151688 43 H 7.551713 1.079864 9.794671 2.942250 8.482203 44 H 3.134986 8.546813 5.755114 8.771743 1.080450 45 H 9.151727 2.727615 11.316507 2.161722 9.682237 46 H 7.460496 4.030396 8.801561 2.146144 7.226980 47 H 10.959368 5.069901 13.168284 3.406347 11.127463 48 H 9.614479 5.891041 11.099203 3.406478 9.092022 26 27 28 29 30 26 C 0.000000 27 C 2.416193 0.000000 28 C 1.385809 2.791096 0.000000 29 C 2.790254 1.386878 2.427752 0.000000 30 C 2.407524 2.408020 1.399991 1.398939 0.000000 31 C 3.722101 3.723228 2.455828 2.455826 1.438429 32 H 6.806915 6.149462 8.076320 7.528521 8.390741 33 H 5.784704 4.971142 6.884564 6.214683 7.068632 34 H 6.995952 6.437927 8.228721 7.758854 8.564064 35 H 6.180322 4.649655 7.118955 5.833062 6.969369 36 H 7.650796 6.339106 8.706322 7.574044 8.672028 37 H 6.464958 5.525082 7.556427 6.765840 7.686667 38 H 6.953668 5.264421 7.816018 6.353456 7.554149 39 H 8.742981 6.943753 9.628826 8.022933 9.308393 40 H 11.156074 10.229060 12.391520 11.560873 12.576186 41 H 11.161817 9.421301 12.093269 10.500766 11.792276 42 H 9.280636 8.601871 10.437074 9.837012 10.689004 43 H 2.916838 4.305271 4.248280 5.303763 5.278909 44 H 9.937861 8.451589 10.711117 9.343179 10.438266 45 H 1.084571 3.403675 2.134150 3.874701 3.386236 46 H 3.393893 1.083585 3.874595 2.149179 3.394930 47 H 2.149513 3.875178 1.084117 3.408314 2.156270 48 H 3.874438 2.150728 3.408207 1.084214 2.154817 31 32 33 34 35 31 C 0.000000 32 H 9.800213 0.000000 33 H 8.394733 3.331015 0.000000 34 H 9.943265 2.564102 1.782803 0.000000 35 H 8.217948 3.061718 4.263861 4.697520 0.000000 36 H 9.956167 2.504252 4.745680 4.523542 1.777707 37 H 8.999053 2.488906 4.908002 4.832396 1.774790 38 H 8.734854 4.038601 2.563234 3.505281 3.447495 39 H 10.465526 4.297268 4.512848 4.670243 3.443870 40 H 13.941528 4.520643 6.127628 4.696583 6.459746 41 H 12.942614 5.782432 6.577468 6.217933 5.488051 42 H 11.998558 4.679172 3.638084 2.535563 6.706025 43 H 6.621580 5.167918 4.627631 5.200758 5.929713 44 H 11.469241 6.866051 4.777298 5.186092 7.124036 45 H 4.587825 6.828967 5.986804 6.997970 6.639201 46 H 4.602099 5.586833 4.471291 5.940110 3.803638 47 H 2.673670 8.952955 7.777881 9.067836 8.135565 48 H 2.673174 8.063855 6.702903 8.300678 6.058707 36 37 38 39 40 36 H 0.000000 37 H 1.774222 0.000000 38 H 3.960616 4.799345 0.000000 39 H 3.087485 4.627798 2.395536 0.000000 40 H 4.983251 6.205228 5.991213 4.955608 0.000000 41 H 4.457231 6.227504 4.731039 2.502841 4.297046 42 H 6.206482 6.992233 4.581909 5.345981 4.209038 43 H 6.843996 5.658450 6.594720 8.269968 9.362570 44 H 7.147417 8.297004 3.770065 4.604645 6.605233 45 H 7.954579 6.669717 7.472583 9.247027 11.195139 46 H 5.517782 4.929002 4.346955 5.922029 9.466623 47 H 9.688852 8.464928 8.849116 10.688392 13.299602 48 H 7.826090 7.185618 6.448255 8.001737 11.901160 41 42 43 44 45 41 H 0.000000 42 H 6.127564 0.000000 43 H 10.429649 7.507571 0.000000 44 H 5.509828 4.167955 9.334926 0.000000 45 H 11.600391 9.300248 2.266375 10.379895 0.000000 46 H 8.399126 8.027221 4.774283 7.664667 4.294662 47 H 13.146559 11.262788 4.704572 11.655136 2.461944 48 H 10.445052 10.259726 6.323927 9.337671 4.958852 46 47 48 46 H 0.000000 47 H 4.958695 0.000000 48 H 2.485772 4.300617 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2892603 0.0617264 0.0598280 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3107.3693214115 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : TetraHydroFuran, Eps= 7.425700 Eps(inf)= 1.974025 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-44069.chk" B after Tr= 0.000428 0.000146 -0.000220 Rot= 1.000000 -0.000006 -0.000012 -0.000010 Ang= -0.00 deg. ExpMin= 1.17D-01 ExpMax= 2.19D+04 ExpMxC= 3.30D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 1009 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 1009 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= 41425968. Iteration 1 A*A^-1 deviation from unit magnitude is 4.66D-15 for 3481. Iteration 1 A*A^-1 deviation from orthogonality is 4.00D-15 for 1473 492. Iteration 1 A^-1*A deviation from unit magnitude is 4.66D-15 for 3481. Iteration 1 A^-1*A deviation from orthogonality is 3.09D-15 for 1473 492. Error on total polarization charges = 0.00946 SCF Done: E(RM062X) = -1794.87932456 A.U. after 10 cycles NFock= 10 Conv=0.84D-08 -V/T= 2.0070 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000038679 0.000001006 0.000002591 2 9 0.000002233 -0.000003832 -0.000000285 3 9 0.000002744 0.000001780 0.000001128 4 8 0.000005311 -0.000001945 0.000005676 5 7 0.000016844 0.000012009 0.000021726 6 7 0.000003103 0.000007508 -0.000011926 7 7 -0.000002371 -0.000002819 -0.000000803 8 7 0.000000281 -0.000004760 0.000005415 9 7 -0.035992503 -0.010316663 0.016845381 10 6 0.000002406 0.000003154 -0.000005978 11 6 -0.000000393 -0.000001388 -0.000004025 12 6 -0.000003013 -0.000006819 -0.000006322 13 6 -0.000004322 0.000010893 0.000008735 14 6 0.000009754 -0.000001837 -0.000002202 15 6 0.000018293 -0.000002938 -0.000014845 16 6 -0.000002331 0.000004369 0.000000471 17 6 0.000001768 -0.000008375 -0.000002494 18 6 0.000014378 -0.000001612 -0.000043959 19 6 0.000000910 -0.000000735 0.000000338 20 6 0.000000535 0.000002802 0.000000347 21 6 -0.000010250 -0.000008283 -0.000003509 22 6 -0.000012923 0.000001877 0.000028070 23 6 -0.000002592 -0.000000063 -0.000000225 24 6 -0.000100439 -0.000023194 0.000046511 25 6 -0.000000164 -0.000001287 0.000003552 26 6 0.000168632 0.000017529 -0.000007800 27 6 0.000101701 0.000058360 -0.000114383 28 6 -0.000012555 -0.000136062 0.000418675 29 6 -0.000373775 0.000029023 -0.000246222 30 6 0.000899959 0.000257079 -0.000415245 31 6 0.035218949 0.010100389 -0.016485118 32 1 -0.000009625 0.000000779 -0.000009580 33 1 -0.000000114 0.000002850 -0.000000825 34 1 0.000003578 -0.000003821 0.000002178 35 1 -0.000003360 0.000003829 -0.000004178 36 1 0.000000290 -0.000000176 0.000001313 37 1 0.000002860 0.000001594 -0.000004836 38 1 -0.000006698 0.000001338 -0.000002760 39 1 -0.000000997 0.000003474 0.000000524 40 1 0.000000262 -0.000000919 -0.000000050 41 1 -0.000000247 0.000002715 0.000000718 42 1 0.000002767 0.000000218 0.000005861 43 1 0.000002041 -0.000004999 0.000003118 44 1 -0.000000318 0.000001002 0.000005823 45 1 0.000019645 0.000002209 -0.000013139 46 1 0.000013142 0.000005699 -0.000010984 47 1 -0.000009446 -0.000001457 -0.000007013 48 1 -0.000002630 0.000000498 0.000010556 ------------------------------------------------------------------- Cartesian Forces: Max 0.035992503 RMS 0.004788102 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.041057384 RMS 0.002547105 Search for a local minimum. Step number 177 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 63 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Use linear search instead of GDIIS. Skip linear search -- no minimum in search direction. Steepest descent instead of Quadratic search. Steepest descent step scaled to max of 0.05000. Iteration 1 RMS(Cart)= 0.00313885 RMS(Int)= 0.00000014 Iteration 2 RMS(Cart)= 0.00000031 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29786 0.00002 0.00000 0.00002 0.00002 3.29788 R2 3.24216 -0.00004 0.00000 -0.00005 -0.00005 3.24211 R3 2.55464 0.00000 0.00000 0.00000 0.00000 2.55464 R4 2.53214 -0.00000 0.00000 -0.00000 -0.00000 2.53213 R5 2.65868 -0.00000 0.00000 -0.00000 -0.00000 2.65868 R6 1.83934 0.00000 0.00000 0.00000 0.00000 1.83934 R7 2.54913 0.00000 0.00000 0.00000 0.00000 2.54914 R8 2.74125 -0.00000 0.00000 -0.00001 -0.00001 2.74124 R9 2.53556 0.00000 0.00000 0.00000 0.00000 2.53556 R10 2.44882 -0.00002 0.00000 -0.00003 -0.00003 2.44879 R11 2.60882 -0.00002 0.00000 -0.00002 -0.00002 2.60880 R12 2.49834 -0.00000 0.00000 -0.00000 -0.00000 2.49834 R13 2.49887 -0.00000 0.00000 -0.00000 -0.00000 2.49886 R14 2.56131 0.00000 0.00000 0.00000 0.00000 2.56131 R15 2.22104 -0.04106 0.00000 -0.05000 -0.05000 2.17104 R16 2.93984 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2.62053 R35 2.04592 -0.00000 0.00000 -0.00000 -0.00000 2.04592 R36 2.61807 0.00000 0.00000 0.00000 0.00000 2.61807 R37 2.04693 -0.00000 0.00000 -0.00000 -0.00000 2.04693 R38 2.04313 0.00000 0.00000 0.00000 0.00000 2.04313 R39 2.04065 0.00000 0.00000 0.00001 0.00001 2.04065 R40 2.64778 0.00013 0.00000 0.00015 0.00015 2.64793 R41 2.64689 0.00012 0.00000 0.00015 0.00015 2.64704 R42 2.04175 -0.00000 0.00000 -0.00000 -0.00000 2.04175 R43 2.61880 -0.00016 0.00000 -0.00019 -0.00019 2.61861 R44 2.04954 -0.00001 0.00000 -0.00002 -0.00002 2.04953 R45 2.62082 -0.00015 0.00000 -0.00019 -0.00019 2.62063 R46 2.04768 -0.00001 0.00000 -0.00001 -0.00001 2.04767 R47 2.64560 0.00030 0.00000 0.00037 0.00037 2.64597 R48 2.04868 -0.00001 0.00000 -0.00001 -0.00001 2.04867 R49 2.64361 0.00031 0.00000 0.00038 0.00038 2.64399 R50 2.04887 -0.00001 0.00000 -0.00001 -0.00001 2.04885 R51 2.71824 -0.00088 0.00000 -0.00107 -0.00107 2.71716 A1 1.56069 0.00000 0.00000 0.00001 0.00001 1.56070 A2 1.87641 -0.00000 0.00000 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0.00001 2.10989 A59 2.25183 0.00001 0.00000 0.00002 0.00002 2.25184 A60 2.06681 -0.00000 0.00000 -0.00000 -0.00000 2.06681 A61 2.08225 -0.00000 0.00000 -0.00000 -0.00000 2.08225 A62 2.13413 0.00000 0.00000 0.00000 0.00000 2.13413 A63 2.11853 -0.00004 0.00000 -0.00004 -0.00004 2.11848 A64 2.08481 -0.00006 0.00000 -0.00007 -0.00007 2.08474 A65 2.07985 0.00009 0.00000 0.00011 0.00011 2.07996 A66 2.00136 0.00000 0.00000 0.00000 0.00000 2.00136 A67 2.12467 -0.00000 0.00000 -0.00000 -0.00000 2.12466 A68 2.15715 0.00000 0.00000 0.00000 0.00000 2.15715 A69 2.10630 0.00001 0.00000 0.00001 0.00001 2.10631 A70 2.09969 0.00001 0.00000 0.00002 0.00002 2.09970 A71 2.07713 -0.00002 0.00000 -0.00003 -0.00003 2.07710 A72 2.10535 0.00001 0.00000 0.00001 0.00001 2.10537 A73 2.07628 0.00001 0.00000 0.00001 0.00001 2.07629 A74 2.10155 -0.00002 0.00000 -0.00003 -0.00003 2.10152 A75 2.08715 -0.00009 0.00000 -0.00011 -0.00011 2.08704 A76 2.10297 0.00004 0.00000 0.00005 0.00005 2.10302 A77 2.09305 0.00005 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D66 0.87857 0.00001 0.00000 0.00001 0.00001 0.87858 D67 -0.17598 0.00001 0.00000 0.00001 0.00001 -0.17598 D68 2.96359 0.00001 0.00000 0.00001 0.00001 2.96360 D69 0.00790 0.00000 0.00000 0.00000 0.00000 0.00790 D70 3.14079 0.00000 0.00000 0.00000 0.00000 3.14079 D71 -3.13513 -0.00000 0.00000 -0.00000 -0.00000 -3.13513 D72 -0.00224 -0.00000 0.00000 -0.00000 -0.00000 -0.00224 D73 3.14011 -0.00000 0.00000 -0.00000 -0.00000 3.14011 D74 0.00756 -0.00000 0.00000 -0.00000 -0.00000 0.00756 D75 -0.00006 0.00000 0.00000 0.00000 0.00000 -0.00006 D76 -3.13261 0.00000 0.00000 0.00000 0.00000 -3.13261 D77 3.13591 0.00000 0.00000 0.00000 0.00000 3.13592 D78 -0.00385 0.00000 0.00000 0.00000 0.00000 -0.00385 D79 0.00291 0.00000 0.00000 0.00000 0.00000 0.00291 D80 -3.13686 0.00000 0.00000 0.00000 0.00000 -3.13686 D81 0.00151 -0.00000 0.00000 -0.00000 -0.00000 0.00151 D82 -3.13979 -0.00000 0.00000 -0.00000 -0.00000 -3.13979 D83 3.13391 0.00000 0.00000 0.00000 0.00000 3.13391 D84 -0.00739 0.00000 0.00000 0.00000 0.00000 -0.00739 D85 0.00530 -0.00000 0.00000 -0.00000 -0.00000 0.00530 D86 -3.12714 0.00000 0.00000 0.00000 0.00000 -3.12714 D87 3.13934 -0.00000 0.00000 -0.00000 -0.00000 3.13933 D88 0.00690 -0.00000 0.00000 -0.00000 -0.00000 0.00689 D89 -2.96450 0.00001 0.00000 0.00001 0.00001 -2.96449 D90 0.17717 0.00001 0.00000 0.00001 0.00001 0.17718 D91 0.18494 0.00001 0.00000 0.00001 0.00001 0.18495 D92 -2.95659 0.00001 0.00000 0.00001 0.00001 -2.95657 D93 3.14090 -0.00000 0.00000 -0.00000 -0.00000 3.14090 D94 -0.00130 0.00000 0.00000 0.00000 0.00000 -0.00130 D95 -0.00253 0.00000 0.00000 0.00000 0.00000 -0.00253 D96 3.13845 0.00000 0.00000 0.00000 0.00000 3.13845 D97 3.14017 -0.00000 0.00000 -0.00000 -0.00000 3.14017 D98 -0.00081 -0.00000 0.00000 -0.00000 -0.00000 -0.00081 D99 -0.00172 -0.00000 0.00000 -0.00000 -0.00000 -0.00172 D100 3.14050 -0.00000 0.00000 -0.00000 -0.00000 3.14049 D101 -3.13361 0.00000 0.00000 0.00000 0.00000 -3.13361 D102 0.02085 0.00000 0.00000 0.00000 0.00000 0.02086 D103 0.00791 0.00000 0.00000 0.00000 0.00000 0.00791 D104 -3.12081 0.00000 0.00000 0.00000 0.00000 -3.12081 D105 3.13521 -0.00000 0.00000 -0.00000 -0.00000 3.13521 D106 -0.00370 -0.00000 0.00000 -0.00000 -0.00000 -0.00370 D107 -0.00631 -0.00000 0.00000 -0.00000 -0.00000 -0.00631 D108 3.13796 -0.00000 0.00000 -0.00000 -0.00000 3.13796 D109 -0.00424 0.00000 0.00000 0.00000 0.00000 -0.00424 D110 -3.13945 0.00000 0.00000 0.00000 0.00000 -3.13945 D111 3.12465 0.00000 0.00000 0.00000 0.00000 3.12465 D112 -0.01056 0.00000 0.00000 0.00000 0.00000 -0.01056 D113 0.00108 0.00000 0.00000 0.00000 0.00000 0.00108 D114 -3.13894 0.00000 0.00000 0.00000 0.00000 -3.13894 D115 3.13995 0.00000 0.00000 0.00000 0.00000 3.13995 D116 -0.00007 0.00000 0.00000 0.00000 0.00000 -0.00007 D117 -0.00111 -0.00000 0.00000 -0.00000 -0.00000 -0.00111 D118 -3.13965 -0.00000 0.00000 -0.00000 -0.00000 -3.13965 D119 3.13414 -0.00000 0.00000 -0.00000 -0.00000 3.13414 D120 -0.00440 -0.00000 0.00000 -0.00000 -0.00000 -0.00440 D121 0.00268 0.00000 0.00000 0.00000 0.00000 0.00268 D122 3.14122 0.00000 0.00000 0.00000 0.00000 3.14122 D123 -3.14048 -0.00000 0.00000 -0.00000 -0.00000 -3.14048 D124 -0.00194 0.00000 0.00000 0.00000 0.00000 -0.00194 Item Value Threshold Converged? Maximum Force 0.041057 0.000002 NO RMS Force 0.002547 0.000001 NO Maximum Displacement 0.044424 0.000006 NO RMS Displacement 0.003139 0.000004 NO Predicted change in Energy=-1.966617D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.755035 -1.551211 2.612882 2 9 0 -3.555174 -0.922926 1.741031 3 9 0 -6.938897 -0.985929 -1.490109 4 8 0 -0.783695 0.306679 -1.222588 5 7 0 -2.201713 2.003518 0.786277 6 7 0 1.568835 -1.038600 0.239026 7 7 0 -1.992041 2.743297 -0.322063 8 7 0 -3.827021 3.466148 0.769308 9 7 0 8.686353 0.777909 -1.728919 10 6 0 -1.506248 -0.179959 -0.117822 11 6 0 -0.867397 -1.539165 0.287908 12 6 0 -1.386137 0.832488 1.046603 13 6 0 -2.976190 -0.397424 -0.489852 14 6 0 -0.780362 -2.488593 -0.909667 15 6 0 0.497980 -1.351238 0.898376 16 6 0 -3.934481 -0.763398 0.453322 17 6 0 -3.420446 -0.237958 -1.803060 18 6 0 2.667841 -0.932913 1.067788 19 6 0 -5.269981 -0.967236 0.153509 20 6 0 -4.752275 -0.433522 -2.157636 21 6 0 -3.304772 2.437208 1.415160 22 6 0 2.413680 -1.173089 2.390666 23 6 0 -5.652280 -0.794868 -1.168286 24 6 0 3.972553 -0.574371 0.480438 25 6 0 -2.990484 3.609188 -0.287491 26 6 0 5.155835 -0.656407 1.226455 27 6 0 4.033164 -0.142413 -0.850670 28 6 0 6.372638 -0.306968 0.663008 29 6 0 5.245698 0.208003 -1.425234 30 6 0 6.418970 0.127557 -0.667241 31 6 0 7.679260 0.489070 -1.257512 32 1 0 -1.520287 -1.972681 1.052818 33 1 0 -0.341394 1.141793 1.130373 34 1 0 -1.716470 0.404728 1.993097 35 1 0 -0.119318 -2.067687 -1.667913 36 1 0 -1.769190 -2.646230 -1.346273 37 1 0 -0.381623 -3.454119 -0.591399 38 1 0 -1.021905 1.243234 -1.338791 39 1 0 -2.694583 0.038134 -2.558840 40 1 0 -5.980344 -1.246971 0.921151 41 1 0 -5.094399 -0.310735 -3.178017 42 1 0 -3.673779 1.982259 2.323898 43 1 0 3.092437 -1.141963 3.229971 44 1 0 -3.111556 4.367612 -1.047430 45 1 0 5.132666 -1.006877 2.252569 46 1 0 3.116490 -0.083501 -1.425463 47 1 0 7.286526 -0.373497 1.242386 48 1 0 5.290079 0.544438 -2.454965 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.442158 0.000000 3 F 8.737887 4.679084 0.000000 4 O 4.531035 4.239819 6.295150 0.000000 5 N 4.971413 3.362661 6.046457 2.987570 0.000000 6 N 2.561295 5.340867 8.681831 3.079040 4.875551 7 N 5.882443 4.487865 6.304192 2.864987 1.348945 8 N 7.040447 4.503567 5.883003 4.817855 2.186595 9 N 9.337122 12.836993 15.726303 9.495275 11.241811 10 C 3.801379 2.864513 5.660957 1.406914 2.463461 11 C 2.835125 3.116963 6.350632 2.386576 3.818295 12 C 3.566492 2.875487 6.369827 2.405959 1.450602 13 C 4.988007 2.363940 4.129153 2.416547 2.827162 14 C 3.955310 4.144525 6.365726 2.812734 5.007547 15 C 1.745164 4.161920 7.819556 2.981588 4.307586 16 C 5.222635 1.351858 3.585102 3.725748 3.281642 17 C 6.217702 3.612190 3.610664 2.754276 3.635133 18 C 2.535436 6.259335 9.941583 4.323831 5.693368 19 C 6.533786 2.337254 2.342458 4.862434 4.317411 20 C 7.371400 4.107576 2.352034 4.143892 4.594688 21 C 5.815845 3.385172 5.776272 4.225245 1.341759 22 C 1.715651 6.009311 10.127494 5.046635 5.828100 23 C 7.478166 3.588646 1.339947 4.991941 4.853626 24 C 3.981702 7.640501 11.095593 5.128200 6.697806 25 C 7.005055 4.997383 6.176679 4.080550 2.086459 26 C 4.699988 8.730263 12.400437 6.496411 7.835973 27 C 4.972628 8.056611 11.022999 4.852023 6.793990 28 C 6.075164 10.005148 13.501625 7.425977 8.881050 29 C 6.290252 9.421230 12.243122 6.033604 7.973619 30 C 6.757042 10.314399 13.429429 7.226262 8.941371 31 C 8.190701 11.713134 14.694225 8.464992 10.203150 32 H 2.790793 2.390897 6.066423 3.303865 4.042963 33 H 3.263780 3.868377 7.410882 2.535640 2.078884 34 H 3.212191 2.281892 6.429650 3.349673 2.061069 35 H 4.399595 4.973579 6.907133 2.505459 5.189810 36 H 4.821378 3.961182 5.431681 3.115473 5.133713 37 H 3.896211 4.681729 7.063815 3.834535 5.915786 38 H 5.155789 4.538172 6.324782 0.973336 2.546742 39 H 6.416587 4.489226 4.495008 2.347164 3.910942 40 H 6.951248 2.580439 2.607900 5.832205 4.986174 41 H 8.324012 5.190475 2.589806 4.773581 5.425774 42 H 5.673035 2.965451 5.832477 4.872137 2.128781 43 H 2.451883 6.815838 11.087433 6.078507 6.625234 44 H 7.961211 5.996841 6.595825 4.684100 3.127177 45 H 4.426034 8.703291 12.638461 6.986091 8.062606 46 H 4.902945 7.432524 10.096007 3.924900 6.126233 47 H 6.776846 10.867059 14.498423 8.465648 9.792084 48 H 7.116280 9.899395 12.362072 6.202097 8.292256 6 7 8 9 10 6 N 0.000000 7 N 5.224692 0.000000 8 N 7.049057 2.254053 0.000000 9 N 7.604708 10.948520 13.040410 0.000000 10 C 3.212591 2.970376 4.412151 10.363506 0.000000 11 C 2.487605 4.469493 5.834747 10.035466 1.555696 12 C 3.589569 2.427253 3.601524 10.448041 1.547695 13 C 4.647539 3.295578 4.151697 11.786925 1.531805 14 C 2.990101 5.402417 6.896377 10.047881 2.546315 15 C 1.295845 4.945189 6.475299 8.859198 2.534065 16 C 5.514358 4.083039 4.242694 12.900514 2.561821 17 C 5.450144 3.622372 4.528000 12.149571 2.550989 18 C 1.380518 6.095958 7.850099 6.853537 4.404047 19 C 6.839723 4.973843 4.702790 14.190431 3.854752 20 C 6.787234 4.591340 4.962915 13.499930 3.842113 21 C 6.100539 2.198839 1.322341 12.507021 3.526228 22 C 2.315470 6.489018 7.943404 7.753954 4.758640 23 C 7.361007 5.160625 5.024151 14.435523 4.321014 24 C 2.460010 6.872213 8.788776 5.378647 5.525462 25 C 6.531963 1.322063 1.355389 12.101338 4.073006 26 C 3.740007 8.065235 9.894247 4.822454 6.813034 27 C 2.839631 6.701480 8.799349 4.823950 5.587804 28 C 4.877661 8.957809 10.875695 3.500222 7.918502 29 C 4.224110 7.747876 9.886645 3.500732 6.888296 30 C 5.070015 8.815120 10.871531 2.586725 7.950189 31 C 6.473848 9.974501 12.056761 1.148864 9.280089 32 H 3.328279 4.934906 5.914580 10.930660 2.141133 33 H 3.032753 2.720114 4.205066 9.476719 2.159144 34 H 3.994144 3.302243 3.914636 11.054926 2.200462 35 H 2.746870 5.335164 7.092985 9.254241 2.808892 36 H 4.029895 5.490507 6.787600 11.008612 2.767801 37 H 3.213818 6.408896 7.849355 10.071356 3.494164 38 H 3.795814 2.055502 4.153806 9.727230 1.936707 39 H 5.211923 3.579755 4.910221 11.435110 2.723651 40 H 7.582798 5.777057 5.183952 15.041112 4.715456 41 H 7.523607 5.206555 5.608250 13.899430 4.717703 42 H 6.399787 3.226225 2.154567 13.063256 3.916041 43 H 3.358243 7.318751 8.669974 7.718057 5.768975 44 H 7.265546 2.101873 2.150596 12.350751 4.911373 45 H 4.093440 8.453046 10.123438 5.627291 7.097727 46 H 2.465355 5.941832 8.101195 5.644244 4.805095 47 H 5.843037 9.912301 11.767650 3.480504 8.899466 48 H 4.859141 7.900223 10.102169 3.480852 7.223368 11 12 13 14 15 11 C 0.000000 12 C 2.543510 0.000000 13 C 2.521009 2.530147 0.000000 14 C 1.530743 3.901734 3.061191 0.000000 15 C 1.507396 2.887997 3.860932 2.489328 0.000000 16 C 3.167993 3.064783 1.393498 3.844802 4.493367 17 C 3.547301 3.661263 1.395460 3.582395 4.887864 18 C 3.670649 4.421745 5.879462 4.268557 2.216302 19 C 4.441612 4.372741 2.449505 4.858142 5.828522 20 C 4.721802 4.816723 2.436655 4.642934 6.143826 21 C 4.798232 2.528264 3.431060 6.003413 5.392616 22 C 3.914213 4.501939 6.160335 4.777515 2.434866 23 C 5.056637 5.074839 2.789210 5.164413 6.512015 24 C 4.938928 5.569142 7.018390 5.309128 3.584808 25 C 5.598582 3.473298 4.011745 6.515725 6.179117 26 C 6.159501 6.711672 8.315203 6.569502 4.720808 27 C 5.221376 5.823993 7.023265 5.355191 4.125280 28 C 7.353715 7.851375 9.420077 7.641872 5.971390 29 C 6.584632 7.105012 8.297043 6.621997 5.511009 30 C 7.535344 8.022087 9.411487 7.663771 6.300484 31 C 8.918936 9.359931 10.719785 8.975115 7.720451 32 H 1.095121 2.808381 2.642142 2.159861 2.117416 33 H 2.859014 1.092783 3.454919 4.187381 2.640753 34 H 2.721638 1.089931 2.897478 4.204003 3.030779 35 H 2.159674 4.169465 3.512737 1.090449 2.734994 36 H 2.170109 4.239583 2.692106 1.092362 3.443184 37 H 2.162454 4.697562 4.010669 1.092029 2.723094 38 H 3.226727 2.447751 2.689180 3.764176 3.747833 39 H 3.732352 3.916918 2.133009 3.573284 4.906644 40 H 5.160291 5.044466 3.426019 5.650958 6.479204 41 H 5.602609 5.736339 3.423530 5.338482 6.998166 42 H 4.941808 2.861252 3.750562 6.230274 5.527015 43 H 4.949120 5.359401 7.156791 5.826542 3.494473 44 H 6.458281 4.456361 4.799458 7.242996 7.037056 45 H 6.335927 6.879855 8.581715 6.867249 4.840737 46 H 4.574489 5.217642 6.172087 4.608250 3.723436 47 H 8.291940 8.758299 10.407908 8.612760 6.867217 48 H 7.055442 7.544256 8.548682 6.959704 6.148389 16 17 18 19 20 16 C 0.000000 17 C 2.373095 0.000000 18 C 6.633021 6.766977 0.000000 19 C 1.383834 2.789406 7.990376 0.000000 20 C 2.755850 1.392026 8.106225 2.427810 0.000000 21 C 3.400815 4.186506 6.866621 4.128444 4.806374 22 C 6.649835 7.245608 1.368316 8.005366 8.519679 23 C 2.362505 2.386245 8.616466 1.386724 1.385422 24 C 7.909340 7.744932 1.475060 9.256655 9.116024 25 C 4.534253 4.157205 7.381335 5.131690 4.790079 26 C 9.123762 9.105254 2.508334 10.485488 10.472459 27 C 8.097492 7.514817 2.483842 9.393466 8.886892 28 C 10.319351 10.099047 3.779044 11.672452 11.477620 29 C 9.420631 8.685833 3.763269 10.698277 10.045269 30 C 10.451957 9.911498 4.266835 11.768762 11.284184 31 C 11.805703 11.136861 5.704680 13.107046 12.498179 32 H 2.765880 3.843944 4.315294 3.984957 4.808511 33 H 4.122915 4.470940 3.655656 5.449150 5.722630 34 H 2.941938 4.210391 4.676287 4.230108 5.210313 35 H 4.555906 3.776721 4.066943 5.572962 4.937066 36 H 3.387047 2.955516 5.333891 4.162200 3.801735 37 H 4.577578 4.587620 4.290526 5.534936 5.538926 38 H 3.965015 2.857005 4.913397 5.015904 4.171053 39 H 3.354538 1.083655 6.546064 3.873020 2.148842 40 H 2.153663 3.872016 8.655129 1.082655 3.413032 41 H 3.838872 2.167469 8.869405 3.400130 1.083191 42 H 3.332515 4.693115 7.091698 3.994743 5.204162 43 H 7.565096 8.280476 2.213373 8.912081 9.542941 44 H 5.408949 4.677357 8.122262 5.878916 5.193786 45 H 9.247147 9.497110 2.735788 10.612384 10.839313 46 H 7.328594 6.549654 2.671906 8.579454 7.910503 47 H 11.255472 11.132491 4.655714 12.617608 12.509855 48 H 9.760178 8.769856 4.633409 10.981992 10.094240 21 22 23 24 25 21 C 0.000000 22 C 6.832755 0.000000 23 C 4.757236 8.824335 0.000000 24 C 7.931126 2.537226 9.767513 0.000000 25 C 2.090774 7.697252 5.220792 8.159397 0.000000 26 C 9.010434 3.023534 11.071101 1.401223 9.319326 27 C 8.101464 3.767131 9.712589 1.400753 7.982688 28 C 10.087046 4.405487 12.173345 2.421827 10.193517 29 C 9.281580 4.948619 10.947040 2.421693 8.983163 30 C 10.208919 5.204308 12.116805 2.791921 10.040109 31 C 11.471154 6.618029 13.393522 4.229783 11.158831 32 H 4.771037 4.231463 4.836724 5.696857 5.925805 33 H 3.246661 3.812801 6.102458 4.688046 3.887937 34 H 2.643424 4.439111 5.188831 5.967558 4.134339 35 H 6.320327 4.867077 5.699418 4.856831 6.509691 36 H 5.985388 5.799246 4.305532 6.371584 6.460870 37 H 6.875958 4.680761 5.931630 5.329224 7.535836 38 H 3.771114 5.617002 5.061947 5.617641 3.252426 39 H 4.681940 7.215193 3.372759 7.352759 4.242525 40 H 4.579947 8.522005 2.162815 9.985328 5.829440 41 H 5.643690 9.387499 2.141176 9.780768 5.305412 42 H 1.081179 6.856955 4.880804 8.270495 3.151689 43 H 7.551708 1.079867 9.794652 2.942226 8.482211 44 H 3.134986 8.546818 5.755092 8.771669 1.080450 45 H 9.151684 2.727560 11.316459 2.161798 9.682227 46 H 7.460276 4.030382 8.801335 2.146219 7.226760 47 H 10.959265 5.069765 13.168203 3.406366 11.127409 48 H 9.614151 5.890985 11.098851 3.406494 9.091664 26 27 28 29 30 26 C 0.000000 27 C 2.416408 0.000000 28 C 1.385709 2.791315 0.000000 29 C 2.790472 1.386779 2.428157 0.000000 30 C 2.407528 2.408028 1.400186 1.399139 0.000000 31 C 3.721544 3.722676 2.455470 2.455475 1.437861 32 H 6.806859 6.149306 8.076189 7.528259 8.390554 33 H 5.784659 4.970963 6.884444 6.214395 7.068424 34 H 6.995878 6.437752 8.228567 7.758574 8.563854 35 H 6.180316 4.649480 7.118905 5.832757 6.969192 36 H 7.650770 6.338929 8.706246 7.573740 8.671847 37 H 6.464923 5.524940 7.556332 6.765587 7.686496 38 H 6.953675 5.264219 7.815983 6.353111 7.553961 39 H 8.742991 6.943559 9.628806 8.022592 9.308221 40 H 11.156006 10.228868 12.391385 11.560558 12.575981 41 H 11.161817 9.421108 12.093239 10.500426 11.792106 42 H 9.280572 8.601690 10.436935 9.836719 10.688798 43 H 2.916753 4.305310 4.248086 5.303760 5.278803 44 H 9.937860 8.451394 10.711080 9.342847 10.438081 45 H 1.084563 3.403864 2.134036 3.874912 3.386267 46 H 3.394085 1.083581 3.874809 2.149070 3.394969 47 H 2.149450 3.875390 1.084110 3.408712 2.156475 48 H 3.874649 2.150666 3.408604 1.084207 2.155027 31 32 33 34 35 31 C 0.000000 32 H 9.799465 0.000000 33 H 8.393983 3.331029 0.000000 34 H 9.942501 2.564115 1.782804 0.000000 35 H 8.217254 3.061718 4.263858 4.697523 0.000000 36 H 9.955461 2.504248 4.745682 4.523551 1.777707 37 H 8.998350 2.488908 4.908006 4.832404 1.774790 38 H 8.734165 4.038600 2.563232 3.505281 3.447489 39 H 10.464866 4.297257 4.512855 4.670249 3.443867 40 H 13.940775 4.520630 6.127620 4.696574 6.459757 41 H 12.941963 5.782413 6.577471 6.217935 5.488053 42 H 11.997817 4.679180 3.638086 2.535566 6.706028 43 H 6.620930 5.167912 4.627640 5.200740 5.929722 44 H 11.468607 6.866039 4.777293 5.186089 7.124013 45 H 4.587338 6.828907 5.986772 6.997901 6.639188 46 H 4.601621 5.586643 4.471086 5.939900 3.803449 47 H 2.673528 8.952836 7.777777 9.067697 8.135517 48 H 2.673041 8.063592 6.702610 8.300391 6.058400 36 37 38 39 40 36 H 0.000000 37 H 1.774221 0.000000 38 H 3.960609 4.799342 0.000000 39 H 3.087471 4.627789 2.395545 0.000000 40 H 4.983268 6.205238 5.991209 4.955609 0.000000 41 H 4.457223 6.227496 4.731045 2.502840 4.297047 42 H 6.206491 6.992242 4.581909 5.345987 4.209023 43 H 6.843993 5.658447 6.594738 8.269980 9.362534 44 H 7.147394 8.296986 3.770049 4.604630 6.605211 45 H 7.954543 6.669672 7.472590 9.247028 11.195058 46 H 5.517583 4.928846 4.346729 5.921816 9.466396 47 H 9.688780 8.464839 8.849085 10.688371 13.299473 48 H 7.825780 7.185370 6.447891 8.001372 11.900829 41 42 43 44 45 41 H 0.000000 42 H 6.127565 0.000000 43 H 10.429647 7.507557 0.000000 44 H 5.509810 4.167955 9.334940 0.000000 45 H 11.600376 9.300188 2.266295 10.379900 0.000000 46 H 8.398916 8.027006 4.774304 7.664455 4.294823 47 H 13.146528 11.262661 4.704403 11.655105 2.461860 48 H 10.444688 10.259415 6.323929 9.337306 4.959056 46 47 48 46 H 0.000000 47 H 4.958902 0.000000 48 H 2.485693 4.301024 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2894069 0.0617739 0.0598757 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3108.2472187276 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : TetraHydroFuran, Eps= 7.425700 Eps(inf)= 1.974025 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-44069.chk" B after Tr= -0.000429 -0.000142 0.000225 Rot= 1.000000 0.000005 0.000012 0.000010 Ang= 0.00 deg. ExpMin= 1.17D-01 ExpMax= 2.19D+04 ExpMxC= 3.30D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 1009 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 1009 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= 41359107. Iteration 1 A*A^-1 deviation from unit magnitude is 4.00D-15 for 3546. Iteration 1 A*A^-1 deviation from orthogonality is 2.33D-15 for 820 242. Iteration 1 A^-1*A deviation from unit magnitude is 4.00D-15 for 3546. Iteration 1 A^-1*A deviation from orthogonality is 2.89D-15 for 3682 241. Error on total polarization charges = 0.00945 SCF Done: E(RM062X) = -1794.87981428 A.U. after 10 cycles NFock= 10 Conv=0.79D-08 -V/T= 2.0070 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000019724 -0.000012435 -0.000005915 2 9 -0.000000042 -0.000003639 -0.000000750 3 9 -0.000001954 0.000001197 -0.000000125 4 8 0.000001939 0.000003803 0.000000762 5 7 0.000014193 0.000014760 0.000020434 6 7 -0.000001701 -0.000003327 0.000004280 7 7 -0.000004394 -0.000002342 0.000002142 8 7 -0.000001931 -0.000000855 0.000003167 9 7 0.020417457 0.005858350 -0.009559094 10 6 0.000003965 -0.000003793 -0.000003884 11 6 0.000003327 -0.000000707 -0.000001648 12 6 0.000000344 -0.000010447 -0.000005026 13 6 -0.000003368 0.000014216 0.000006996 14 6 0.000004932 0.000001642 -0.000001616 15 6 -0.000013918 -0.000012838 0.000019436 16 6 -0.000000277 0.000004207 0.000001080 17 6 0.000001450 -0.000008438 -0.000000981 18 6 -0.000005277 -0.000011558 0.000021746 19 6 -0.000000303 -0.000000936 -0.000000227 20 6 -0.000001022 0.000002187 0.000000707 21 6 -0.000006107 -0.000010431 -0.000005005 22 6 0.000003778 0.000015480 -0.000015339 23 6 0.000001434 0.000000546 0.000000367 24 6 0.000056303 0.000016638 -0.000028493 25 6 -0.000001585 -0.000000633 0.000004294 26 6 -0.000093510 -0.000023461 -0.000001679 27 6 -0.000059824 -0.000017441 0.000068023 28 6 0.000007000 0.000079322 -0.000239116 29 6 0.000211556 -0.000013081 0.000138620 30 6 -0.000510728 -0.000144694 0.000234051 31 6 -0.019979727 -0.005727747 0.009352578 32 1 -0.000010952 0.000000639 -0.000010047 33 1 -0.000000705 0.000000426 -0.000000712 34 1 0.000005174 -0.000004063 0.000001373 35 1 -0.000002859 0.000003472 -0.000003497 36 1 -0.000001164 -0.000001988 -0.000001445 37 1 0.000003335 0.000001736 -0.000004074 38 1 -0.000005823 -0.000001600 -0.000002393 39 1 -0.000000335 0.000003612 0.000001069 40 1 0.000000092 -0.000000975 -0.000000120 41 1 -0.000000595 0.000002653 0.000000543 42 1 0.000003080 0.000000000 0.000005585 43 1 0.000000376 -0.000003310 -0.000004890 44 1 -0.000000454 0.000001144 0.000005854 45 1 -0.000010233 -0.000007683 0.000003341 46 1 -0.000007782 -0.000001349 0.000004935 47 1 0.000005963 -0.000001694 0.000000894 48 1 0.000000598 0.000005434 -0.000006201 ------------------------------------------------------------------- Cartesian Forces: Max 0.020417457 RMS 0.002716370 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.023292526 RMS 0.001445016 Search for a local minimum. Step number 178 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 63 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Use linear search instead of GDIIS. Skip linear search -- no minimum in search direction. Steepest descent instead of Quadratic search. Steepest descent step scaled to max of 0.05000. Iteration 1 RMS(Cart)= 0.00313712 RMS(Int)= 0.00000013 Iteration 2 RMS(Cart)= 0.00000035 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29788 -0.00001 0.00000 -0.00003 -0.00003 3.29786 R2 3.24211 0.00002 0.00000 0.00005 0.00005 3.24216 R3 2.55464 -0.00000 0.00000 -0.00000 -0.00000 2.55464 R4 2.53213 0.00000 0.00000 0.00000 0.00000 2.53214 R5 2.65868 0.00000 0.00000 0.00000 0.00000 2.65868 R6 1.83934 -0.00000 0.00000 -0.00000 -0.00000 1.83934 R7 2.54914 -0.00000 0.00000 -0.00000 -0.00000 2.54914 R8 2.74124 0.00000 0.00000 0.00001 0.00001 2.74125 R9 2.53556 -0.00000 0.00000 -0.00000 -0.00000 2.53556 R10 2.44879 0.00001 0.00000 0.00003 0.00003 2.44882 R11 2.60880 0.00001 0.00000 0.00002 0.00002 2.60882 R12 2.49834 0.00000 0.00000 0.00000 0.00000 2.49834 R13 2.49886 0.00000 0.00000 0.00000 0.00000 2.49887 R14 2.56131 -0.00000 0.00000 -0.00000 -0.00000 2.56131 R15 2.17104 0.02329 0.00000 0.05000 0.05000 2.22104 R16 2.93984 0.00000 0.00000 0.00000 0.00000 2.93984 R17 2.92472 -0.00000 0.00000 -0.00000 -0.00000 2.92472 R18 2.89469 0.00000 0.00000 0.00000 0.00000 2.89469 R19 2.89268 -0.00000 0.00000 -0.00000 -0.00000 2.89268 R20 2.84857 0.00000 0.00000 0.00001 0.00001 2.84857 R21 2.06948 0.00000 0.00000 0.00000 0.00000 2.06948 R22 2.06506 -0.00000 0.00000 -0.00000 -0.00000 2.06506 R23 2.05967 -0.00000 0.00000 -0.00000 -0.00000 2.05967 R24 2.63333 0.00000 0.00000 0.00000 0.00000 2.63333 R25 2.63704 -0.00000 0.00000 -0.00000 -0.00000 2.63704 R26 2.06065 -0.00000 0.00000 -0.00000 -0.00000 2.06065 R27 2.06426 0.00000 0.00000 0.00000 0.00000 2.06427 R28 2.06364 0.00000 0.00000 0.00000 0.00000 2.06364 R29 2.61507 0.00000 0.00000 0.00000 0.00000 2.61507 R30 2.63055 0.00000 0.00000 0.00000 0.00000 2.63055 R31 2.04781 0.00000 0.00000 0.00000 0.00000 2.04781 R32 2.58574 -0.00001 0.00000 -0.00002 -0.00002 2.58573 R33 2.78746 0.00004 0.00000 0.00010 0.00010 2.78756 R34 2.62053 -0.00000 0.00000 -0.00000 -0.00000 2.62053 R35 2.04592 0.00000 0.00000 0.00000 0.00000 2.04592 R36 2.61807 -0.00000 0.00000 -0.00000 -0.00000 2.61807 R37 2.04693 0.00000 0.00000 0.00000 0.00000 2.04693 R38 2.04313 -0.00000 0.00000 -0.00000 -0.00000 2.04313 R39 2.04065 -0.00000 0.00000 -0.00001 -0.00001 2.04065 R40 2.64793 -0.00007 0.00000 -0.00015 -0.00015 2.64778 R41 2.64704 -0.00007 0.00000 -0.00015 -0.00015 2.64689 R42 2.04175 0.00000 0.00000 0.00000 0.00000 2.04175 R43 2.61861 0.00009 0.00000 0.00019 0.00019 2.61880 R44 2.04953 0.00001 0.00000 0.00002 0.00002 2.04954 R45 2.62063 0.00009 0.00000 0.00019 0.00019 2.62082 R46 2.04767 0.00000 0.00000 0.00001 0.00001 2.04768 R47 2.64597 -0.00017 0.00000 -0.00037 -0.00037 2.64560 R48 2.04867 0.00001 0.00000 0.00001 0.00001 2.04868 R49 2.64399 -0.00018 0.00000 -0.00038 -0.00038 2.64361 R50 2.04885 0.00001 0.00000 0.00001 0.00001 2.04887 R51 2.71716 0.00050 0.00000 0.00107 0.00107 2.71824 A1 1.56070 -0.00000 0.00000 -0.00001 -0.00001 1.56069 A2 1.87641 -0.00000 0.00000 -0.00000 -0.00000 1.87641 A3 2.09761 0.00000 0.00000 0.00000 0.00000 2.09761 A4 1.91306 -0.00000 0.00000 -0.00000 -0.00000 1.91306 A5 2.26403 -0.00000 0.00000 -0.00000 -0.00000 2.26403 A6 1.95075 0.00001 0.00000 0.00003 0.00003 1.95078 A7 1.79293 0.00000 0.00000 0.00000 0.00000 1.79293 A8 1.79177 -0.00000 0.00000 -0.00000 -0.00000 1.79177 A9 1.87140 0.00000 0.00000 0.00000 0.00000 1.87140 A10 1.90145 0.00000 0.00000 0.00000 0.00000 1.90145 A11 1.92968 -0.00000 0.00000 -0.00000 -0.00000 1.92967 A12 1.92139 -0.00000 0.00000 -0.00000 -0.00000 1.92138 A13 1.91068 0.00000 0.00000 0.00000 0.00000 1.91068 A14 1.92844 0.00000 0.00000 0.00000 0.00000 1.92844 A15 1.94036 -0.00000 0.00000 -0.00000 -0.00000 1.94036 A16 1.94836 0.00000 0.00000 0.00000 0.00000 1.94837 A17 1.85793 -0.00000 0.00000 -0.00000 -0.00000 1.85793 A18 1.92054 0.00000 0.00000 0.00000 0.00000 1.92055 A19 1.91221 -0.00000 0.00000 -0.00000 -0.00000 1.91221 A20 1.88231 -0.00000 0.00000 -0.00000 -0.00000 1.88231 A21 1.92777 0.00000 0.00000 0.00000 0.00000 1.92777 A22 1.89946 0.00000 0.00000 0.00000 0.00000 1.89946 A23 1.87787 -0.00000 0.00000 -0.00000 -0.00000 1.87787 A24 1.89339 -0.00000 0.00000 -0.00000 -0.00000 1.89339 A25 1.95314 -0.00000 0.00000 -0.00000 -0.00000 1.95314 A26 1.91163 -0.00000 0.00000 -0.00000 -0.00000 1.91162 A27 2.13272 0.00000 0.00000 0.00000 0.00000 2.13272 A28 2.11511 -0.00000 0.00000 -0.00000 -0.00000 2.11511 A29 2.03535 -0.00000 0.00000 -0.00000 -0.00000 2.03535 A30 1.91672 -0.00000 0.00000 -0.00000 -0.00000 1.91672 A31 1.92915 0.00000 0.00000 0.00000 0.00000 1.92915 A32 1.91892 -0.00000 0.00000 -0.00000 -0.00000 1.91892 A33 1.90343 -0.00000 0.00000 -0.00000 -0.00000 1.90343 A34 1.89926 0.00000 0.00000 0.00000 0.00000 1.89926 A35 1.89592 -0.00000 0.00000 -0.00000 -0.00000 1.89592 A36 1.98865 -0.00000 0.00000 -0.00001 -0.00001 1.98865 A37 2.11414 0.00000 0.00000 0.00000 0.00000 2.11414 A38 2.18039 0.00000 0.00000 0.00001 0.00001 2.18040 A39 2.07460 0.00000 0.00000 0.00000 0.00000 2.07460 A40 2.04854 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2.10988 A59 2.25184 -0.00001 0.00000 -0.00002 -0.00002 2.25183 A60 2.06681 0.00000 0.00000 0.00000 0.00000 2.06681 A61 2.08225 0.00000 0.00000 0.00000 0.00000 2.08225 A62 2.13413 -0.00000 0.00000 -0.00000 -0.00000 2.13413 A63 2.11848 0.00002 0.00000 0.00004 0.00004 2.11852 A64 2.08474 0.00003 0.00000 0.00007 0.00007 2.08481 A65 2.07996 -0.00005 0.00000 -0.00011 -0.00011 2.07985 A66 2.00136 -0.00000 0.00000 -0.00000 -0.00000 2.00136 A67 2.12466 0.00000 0.00000 0.00000 0.00000 2.12467 A68 2.15715 -0.00000 0.00000 -0.00000 -0.00000 2.15715 A69 2.10631 -0.00001 0.00000 -0.00001 -0.00001 2.10630 A70 2.09970 -0.00001 0.00000 -0.00002 -0.00002 2.09969 A71 2.07710 0.00001 0.00000 0.00003 0.00003 2.07713 A72 2.10537 -0.00001 0.00000 -0.00001 -0.00001 2.10535 A73 2.07629 -0.00001 0.00000 -0.00001 -0.00001 2.07628 A74 2.10152 0.00001 0.00000 0.00003 0.00003 2.10155 A75 2.08704 0.00005 0.00000 0.00011 0.00011 2.08715 A76 2.10302 -0.00003 0.00000 -0.00005 -0.00005 2.10297 A77 2.09311 -0.00003 0.00000 -0.00006 -0.00006 2.09305 A78 2.08773 0.00005 0.00000 0.00011 0.00011 2.08784 A79 2.10331 -0.00003 0.00000 -0.00005 -0.00005 2.10325 A80 2.09215 -0.00003 0.00000 -0.00006 -0.00006 2.09209 A81 2.09994 -0.00004 0.00000 -0.00009 -0.00009 2.09985 A82 2.09098 0.00002 0.00000 0.00005 0.00005 2.09103 A83 2.09226 0.00002 0.00000 0.00004 0.00004 2.09230 A84 3.14138 0.00000 0.00000 0.00000 0.00000 3.14138 A85 3.14155 0.00000 0.00000 0.00000 0.00000 3.14155 D1 0.00635 0.00000 0.00000 0.00000 0.00000 0.00635 D2 -3.13706 0.00000 0.00000 0.00000 0.00000 -3.13705 D3 -0.00627 -0.00000 0.00000 -0.00000 -0.00000 -0.00627 D4 3.12704 -0.00000 0.00000 -0.00000 -0.00000 3.12704 D5 -2.89449 -0.00000 0.00000 -0.00001 -0.00001 -2.89450 D6 -0.81552 -0.00001 0.00000 -0.00001 -0.00001 -0.81554 D7 1.30689 -0.00000 0.00000 -0.00001 -0.00001 1.30688 D8 3.02937 -0.00000 0.00000 -0.00001 -0.00001 3.02936 D9 0.01426 0.00000 0.00000 0.00000 0.00000 0.01426 D10 -1.02122 0.00000 0.00000 0.00001 0.00001 -1.02122 D11 1.05557 0.00000 0.00000 0.00001 0.00001 1.05558 D12 3.12548 0.00000 0.00000 0.00001 0.00001 3.12548 D13 1.96526 -0.00000 0.00000 -0.00001 -0.00001 1.96526 D14 -2.24113 -0.00000 0.00000 -0.00001 -0.00001 -2.24114 D15 -0.17122 -0.00000 0.00000 -0.00001 -0.00001 -0.17123 D16 -0.02011 -0.00000 0.00000 -0.00000 -0.00000 -0.02011 D17 3.12802 0.00000 0.00000 0.00000 0.00000 3.12802 D18 -3.01946 0.00000 0.00000 0.00001 0.00001 -3.01945 D19 0.12867 0.00001 0.00000 0.00001 0.00001 0.12868 D20 -0.00447 -0.00000 0.00000 -0.00000 -0.00000 -0.00447 D21 3.13901 -0.00000 0.00000 -0.00000 -0.00000 3.13901 D22 -0.00057 -0.00000 0.00000 -0.00000 -0.00000 -0.00057 D23 -3.13520 0.00000 0.00000 0.00000 0.00000 -3.13520 D24 -0.00421 -0.00000 0.00000 -0.00000 -0.00000 -0.00421 D25 3.13207 -0.00000 0.00000 -0.00000 -0.00000 3.13207 D26 0.01617 0.00000 0.00000 0.00000 0.00000 0.01617 D27 -3.13233 -0.00000 0.00000 -0.00000 -0.00000 -3.13233 D28 -0.00733 -0.00000 0.00000 -0.00000 -0.00000 -0.00733 D29 3.13968 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1.25944 D48 -3.04161 0.00000 0.00000 0.00001 0.00001 -3.04160 D49 0.10148 0.00001 0.00000 0.00001 0.00001 0.10150 D50 1.18366 0.00000 0.00000 0.00001 0.00001 1.18367 D51 -1.95643 0.00000 0.00000 0.00001 0.00001 -1.95642 D52 -0.93521 0.00000 0.00000 0.00001 0.00001 -0.93520 D53 2.20789 0.00001 0.00000 0.00001 0.00001 2.20790 D54 1.10740 -0.00000 0.00000 -0.00000 -0.00000 1.10739 D55 -0.99351 -0.00000 0.00000 -0.00000 -0.00000 -0.99351 D56 -3.08649 -0.00000 0.00000 -0.00000 -0.00000 -3.08649 D57 -1.06035 -0.00000 0.00000 -0.00001 -0.00001 -1.06035 D58 3.12194 -0.00000 0.00000 -0.00001 -0.00001 3.12193 D59 1.02895 -0.00000 0.00000 -0.00001 -0.00001 1.02895 D60 -3.12705 -0.00000 0.00000 -0.00001 -0.00001 -3.12706 D61 1.05523 -0.00000 0.00000 -0.00001 -0.00001 1.05522 D62 -1.03776 -0.00000 0.00000 -0.00001 -0.00001 -1.03776 D63 1.85909 0.00000 0.00000 0.00001 0.00001 1.85910 D64 -1.28453 0.00001 0.00000 0.00001 0.00001 -1.28451 D65 -2.26099 0.00000 0.00000 0.00001 0.00001 -2.26098 D66 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0.00000 -0.00739 D85 0.00530 0.00000 0.00000 0.00000 0.00000 0.00530 D86 -3.12714 0.00000 0.00000 0.00000 0.00000 -3.12714 D87 3.13933 -0.00000 0.00000 -0.00000 -0.00000 3.13933 D88 0.00689 -0.00000 0.00000 -0.00000 -0.00000 0.00689 D89 -2.96449 0.00001 0.00000 0.00003 0.00003 -2.96446 D90 0.17718 0.00001 0.00000 0.00003 0.00003 0.17720 D91 0.18495 0.00001 0.00000 0.00003 0.00003 0.18498 D92 -2.95657 0.00001 0.00000 0.00003 0.00003 -2.95654 D93 3.14090 -0.00000 0.00000 -0.00000 -0.00000 3.14090 D94 -0.00130 0.00000 0.00000 0.00000 0.00000 -0.00130 D95 -0.00253 0.00000 0.00000 0.00000 0.00000 -0.00253 D96 3.13845 0.00000 0.00000 0.00000 0.00000 3.13845 D97 3.14017 -0.00000 0.00000 -0.00000 -0.00000 3.14017 D98 -0.00081 -0.00000 0.00000 -0.00000 -0.00000 -0.00081 D99 -0.00172 -0.00000 0.00000 -0.00000 -0.00000 -0.00172 D100 3.14049 -0.00000 0.00000 -0.00000 -0.00000 3.14049 D101 -3.13361 0.00000 0.00000 0.00000 0.00000 -3.13361 D102 0.02086 0.00000 0.00000 0.00000 0.00000 0.02086 D103 0.00791 0.00000 0.00000 0.00000 0.00000 0.00791 D104 -3.12081 0.00000 0.00000 0.00000 0.00000 -3.12081 D105 3.13521 -0.00000 0.00000 -0.00000 -0.00000 3.13520 D106 -0.00370 -0.00000 0.00000 -0.00000 -0.00000 -0.00370 D107 -0.00631 -0.00000 0.00000 -0.00000 -0.00000 -0.00632 D108 3.13796 -0.00000 0.00000 -0.00000 -0.00000 3.13796 D109 -0.00424 -0.00000 0.00000 -0.00000 -0.00000 -0.00424 D110 -3.13945 0.00000 0.00000 0.00000 0.00000 -3.13945 D111 3.12465 -0.00000 0.00000 -0.00000 -0.00000 3.12465 D112 -0.01056 -0.00000 0.00000 -0.00000 -0.00000 -0.01056 D113 0.00108 0.00000 0.00000 0.00000 0.00000 0.00108 D114 -3.13894 0.00000 0.00000 0.00000 0.00000 -3.13894 D115 3.13995 -0.00000 0.00000 -0.00000 -0.00000 3.13995 D116 -0.00007 -0.00000 0.00000 -0.00000 -0.00000 -0.00007 D117 -0.00111 -0.00000 0.00000 -0.00000 -0.00000 -0.00111 D118 -3.13965 0.00000 0.00000 0.00000 0.00000 -3.13965 D119 3.13414 -0.00000 0.00000 -0.00000 -0.00000 3.13414 D120 -0.00440 -0.00000 0.00000 -0.00000 -0.00000 -0.00441 D121 0.00268 0.00000 0.00000 0.00000 0.00000 0.00268 D122 3.14122 -0.00000 0.00000 -0.00000 -0.00000 3.14122 D123 -3.14048 0.00000 0.00000 0.00000 0.00000 -3.14048 D124 -0.00194 -0.00000 0.00000 -0.00000 -0.00000 -0.00194 Item Value Threshold Converged? Maximum Force 0.023293 0.000002 NO RMS Force 0.001445 0.000001 NO Maximum Displacement 0.044396 0.000006 NO RMS Displacement 0.003137 0.000004 NO Predicted change in Energy=-7.324621D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.754237 -1.551412 2.613170 2 9 0 -3.555876 -0.922868 1.741063 3 9 0 -6.939411 -0.985759 -1.490279 4 8 0 -0.784156 0.306528 -1.222426 5 7 0 -2.202191 2.003471 0.786351 6 7 0 1.568241 -1.038834 0.239384 7 7 0 -1.992438 2.743224 -0.321990 8 7 0 -3.827434 3.466174 0.769286 9 7 0 8.709847 0.784203 -1.739140 10 6 0 -1.506792 -0.180057 -0.117690 11 6 0 -0.868037 -1.539291 0.288098 12 6 0 -1.386686 0.832398 1.046728 13 6 0 -2.976726 -0.397448 -0.489797 14 6 0 -0.780972 -2.488733 -0.909462 15 6 0 0.497310 -1.351428 0.898660 16 6 0 -3.935096 -0.763347 0.453327 17 6 0 -3.420897 -0.237991 -1.803036 18 6 0 2.667220 -0.933188 1.068207 19 6 0 -5.270590 -0.967118 0.153439 20 6 0 -4.752716 -0.433490 -2.157688 21 6 0 -3.305259 2.437219 1.415176 22 6 0 2.412935 -1.173356 2.391055 23 6 0 -5.652800 -0.794762 -1.168383 24 6 0 3.972036 -0.574690 0.480936 25 6 0 -2.990844 3.609161 -0.287477 26 6 0 5.155225 -0.656786 1.226941 27 6 0 4.032850 -0.142713 -0.850075 28 6 0 6.372137 -0.307354 0.663479 29 6 0 5.245582 0.207656 -1.424491 30 6 0 6.418653 0.127154 -0.666564 31 6 0 7.679508 0.488756 -1.256959 32 1 0 -1.521003 -1.972766 1.052967 33 1 0 -0.341931 1.141648 1.130544 34 1 0 -1.717085 0.404667 1.993211 35 1 0 -0.119857 -2.067867 -1.667669 36 1 0 -1.769779 -2.646329 -1.346133 37 1 0 -0.382300 -3.454276 -0.591158 38 1 0 -1.022317 1.243090 -1.338659 39 1 0 -2.694973 0.038043 -2.558779 40 1 0 -5.981015 -1.246796 0.921045 41 1 0 -5.094772 -0.310710 -3.178092 42 1 0 -3.674326 1.982301 2.323905 43 1 0 3.091633 -1.142261 3.230405 44 1 0 -3.111847 4.367579 -1.047432 45 1 0 5.131995 -1.007284 2.253052 46 1 0 3.116246 -0.083718 -1.424977 47 1 0 7.285989 -0.373949 1.242919 48 1 0 5.290079 0.544123 -2.454214 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.442152 0.000000 3 F 8.737876 4.679085 0.000000 4 O 4.531048 4.239825 6.295150 0.000000 5 N 4.971411 3.362648 6.046469 2.987578 0.000000 6 N 2.561289 5.340887 8.681860 3.079068 4.875546 7 N 5.882456 4.487845 6.304185 2.864999 1.348944 8 N 7.040440 4.503530 5.883004 4.817865 2.186597 9 N 9.364263 12.863665 15.750999 9.520045 11.266645 10 C 3.801377 2.864520 5.660963 1.406915 2.463465 11 C 2.835116 3.116980 6.350638 2.386580 3.818296 12 C 3.566489 2.875491 6.369840 2.405960 1.450605 13 C 4.987998 2.363942 4.129157 2.416546 2.827167 14 C 3.955297 4.144553 6.365740 2.812729 5.007549 15 C 1.745151 4.161926 7.819562 2.981606 4.307582 16 C 5.222625 1.351857 3.585105 3.725749 3.281638 17 C 6.217692 3.612190 3.610666 2.754272 3.635150 18 C 2.535472 6.259375 9.941628 4.323875 5.693380 19 C 6.533775 2.337253 2.342460 4.862434 4.317412 20 C 7.371388 4.107575 2.352035 4.143888 4.594706 21 C 5.815829 3.385143 5.776289 4.225251 1.341759 22 C 1.715676 6.009322 10.127503 5.046652 5.828095 23 C 7.478154 3.588645 1.339949 4.991939 4.853637 24 C 3.981788 7.640590 11.095690 5.128289 6.697855 25 C 7.005062 4.997351 6.176666 4.080562 2.086461 26 C 4.700073 8.730316 12.400473 6.496431 7.835985 27 C 4.972706 8.056762 11.023207 4.852217 6.794095 28 C 6.075342 10.005274 13.501712 7.426037 8.881110 29 C 6.290406 9.421490 12.243472 6.033932 7.973838 30 C 6.757207 10.314575 13.429630 7.226452 8.941503 31 C 8.191433 11.713868 14.694945 8.465696 10.203796 32 H 2.790786 2.390915 6.066418 3.303867 4.042964 33 H 3.263793 3.868385 7.410891 2.535637 2.078887 34 H 3.212168 2.281903 6.429672 3.349673 2.061071 35 H 4.399585 4.973601 6.907151 2.505450 5.189809 36 H 4.821367 3.961218 5.431700 3.115464 5.133723 37 H 3.896194 4.681760 7.063830 3.834531 5.915787 38 H 5.155807 4.538170 6.324773 0.973335 2.546753 39 H 6.416578 4.489226 4.495010 2.347156 3.910963 40 H 6.951237 2.580437 2.607901 5.832206 4.986170 41 H 8.323999 5.190475 2.589806 4.773575 5.425796 42 H 5.673004 2.965425 5.832509 4.872142 2.128779 43 H 2.451898 6.815839 11.087434 6.078523 6.625224 44 H 7.961223 5.996807 6.595800 4.684112 3.127178 45 H 4.426119 8.703354 12.638506 6.986121 8.062638 46 H 4.903045 7.432712 10.096245 3.925105 6.126345 47 H 6.777005 10.867176 14.498506 8.465708 9.792147 48 H 7.116426 9.899664 12.362448 6.202425 8.292470 6 7 8 9 10 6 N 0.000000 7 N 5.224704 0.000000 8 N 7.049057 2.254052 0.000000 9 N 7.631550 10.972009 13.064019 0.000000 10 C 3.212605 2.970380 4.412154 10.389351 0.000000 11 C 2.487626 4.469498 5.834745 10.062016 1.555696 12 C 3.589555 2.427258 3.601528 10.473937 1.547695 13 C 4.647560 3.295573 4.151695 11.812415 1.531806 14 C 2.990127 5.402421 6.896380 10.073535 2.546313 15 C 1.295860 4.945200 6.475294 8.886206 2.534069 16 C 5.514380 4.083023 4.242673 12.926577 2.561825 17 C 5.450168 3.622379 4.528018 12.173903 2.550989 18 C 1.380530 6.095988 7.850114 6.880695 4.404083 19 C 6.839747 4.973826 4.702770 14.216244 3.854756 20 C 6.787260 4.591343 4.962932 13.523999 3.842114 21 C 6.100527 2.198837 1.322343 12.531757 3.526229 22 C 2.315446 6.489031 7.943399 7.780851 4.758646 23 C 7.361033 5.160617 5.024151 14.460446 4.321018 24 C 2.460082 6.872277 8.788826 5.405754 5.525545 25 C 6.531974 1.322064 1.355388 12.124103 4.073009 26 C 3.740011 8.065255 9.894262 4.848651 6.813060 27 C 2.839762 6.701612 8.799458 4.850145 5.587971 28 C 4.877739 8.957862 10.875751 3.525473 7.918583 29 C 4.224340 7.748131 9.886871 3.525981 6.888585 30 C 5.070184 8.815271 10.871662 2.613752 7.950367 31 C 6.474578 9.975136 12.057380 1.175323 9.280806 32 H 3.328299 4.934908 5.914572 10.957510 2.141132 33 H 3.032726 2.720123 4.205075 9.502502 2.159142 34 H 3.994117 3.302246 3.914639 11.081308 2.200461 35 H 2.746896 5.335166 7.092988 9.279175 2.808888 36 H 4.029923 5.490512 6.787609 11.033837 2.767803 37 H 3.213840 6.408900 7.849356 10.097014 3.494162 38 H 3.795839 2.055517 4.153820 9.751204 1.936706 39 H 5.211945 3.579774 4.910251 11.458554 2.723647 40 H 7.582821 5.777035 5.183920 15.067281 4.715461 41 H 7.523633 5.206563 5.608279 13.922533 4.717704 42 H 6.399765 3.226222 2.154568 13.088602 3.916041 43 H 3.358218 7.318762 8.669964 7.744157 5.768977 44 H 7.265564 2.101874 2.150595 12.372207 4.911376 45 H 4.093433 8.453088 10.123476 5.652260 7.097762 46 H 2.465494 5.941955 8.101309 5.669246 4.805285 47 H 5.843098 9.912362 11.767712 3.501622 8.899542 48 H 4.859352 7.900473 10.102395 3.501969 7.223658 11 12 13 14 15 11 C 0.000000 12 C 2.543506 0.000000 13 C 2.521011 2.530151 0.000000 14 C 1.530743 3.901729 3.061198 0.000000 15 C 1.507399 2.887985 3.860935 2.489332 0.000000 16 C 3.168002 3.064788 1.393499 3.844822 4.493371 17 C 3.547297 3.661271 1.395460 3.582391 4.887867 18 C 3.670691 4.421754 5.879501 4.268598 2.216344 19 C 4.441620 4.372749 2.449507 4.858163 5.828526 20 C 4.721800 4.816733 2.436657 4.642935 6.143830 21 C 4.798227 2.528265 3.431063 6.003414 5.392602 22 C 3.914219 4.501931 6.160341 4.777517 2.434866 23 C 5.056641 5.074849 2.789212 5.164426 6.512019 24 C 4.939023 5.569193 7.018478 5.309223 3.584903 25 C 5.598584 3.473303 4.011739 6.515728 6.179124 26 C 6.159539 6.711687 8.315232 6.569527 4.720855 27 C 5.221548 5.824094 7.023450 5.355391 4.125422 28 C 7.353822 7.851449 9.420160 7.641958 5.971515 29 C 6.584916 7.105223 8.297358 6.622319 5.511248 30 C 7.535534 8.022222 9.411674 7.663972 6.300669 31 C 8.919681 9.360606 10.720505 8.975852 7.721201 32 H 1.095121 2.808385 2.642136 2.159861 2.117418 33 H 2.859010 1.092782 3.454920 4.187368 2.640743 34 H 2.721629 1.089930 2.897485 4.203996 3.030751 35 H 2.159674 4.169453 3.512745 1.090449 2.735000 36 H 2.170111 4.239586 2.692118 1.092363 3.443190 37 H 2.162452 4.697556 4.010676 1.092029 2.723094 38 H 3.226730 2.447755 2.689173 3.764169 3.747851 39 H 3.732343 3.916924 2.133008 3.573268 4.906646 40 H 5.160302 5.044473 3.426020 5.650983 6.479208 41 H 5.602604 5.736349 3.423531 5.338477 6.998170 42 H 4.941799 2.861251 3.750570 6.230274 5.526990 43 H 4.949120 5.359390 7.156790 5.826539 3.494467 44 H 6.458284 4.456365 4.799447 7.242999 7.037068 45 H 6.335965 6.879887 8.581753 6.867267 4.840777 46 H 4.574694 5.217757 6.172301 4.608488 3.723600 47 H 8.292035 8.758370 10.407987 8.612834 6.867324 48 H 7.055727 7.544460 8.549009 6.960038 6.148618 16 17 18 19 20 16 C 0.000000 17 C 2.373094 0.000000 18 C 6.633061 6.767016 0.000000 19 C 1.383835 2.789405 7.990418 0.000000 20 C 2.755850 1.392027 8.106266 2.427809 0.000000 21 C 3.400805 4.186527 6.866625 4.128440 4.806397 22 C 6.649842 7.245613 1.368308 8.005374 8.519684 23 C 2.362506 2.386246 8.616509 1.386724 1.385422 24 C 7.909430 7.745021 1.475111 9.256748 9.116116 25 C 4.534229 4.157215 7.381362 5.131664 4.790084 26 C 9.123802 9.105274 2.508338 10.485529 10.472482 27 C 8.097667 7.515022 2.483868 9.393651 8.887102 28 C 10.319455 10.099110 3.779138 11.672554 11.477685 29 C 9.420928 8.686181 3.763379 10.698589 10.045626 30 C 10.452142 9.911692 4.266967 11.768952 11.284381 31 C 11.806434 11.137565 5.705380 13.107777 12.498882 32 H 2.765883 3.843930 4.315341 3.984957 4.808498 33 H 4.122919 4.470942 3.655657 5.449156 5.722635 34 H 2.941951 4.210401 4.676283 4.230125 5.210329 35 H 4.555924 3.776722 4.066979 5.572982 4.937073 36 H 3.387075 2.955511 5.333934 4.162228 3.801736 37 H 4.577598 4.587615 4.290565 5.534958 5.538926 38 H 3.965008 2.856997 4.913439 5.015895 4.171044 39 H 3.354537 1.083655 6.546101 3.873019 2.148843 40 H 2.153663 3.872016 8.655171 1.082655 3.413031 41 H 3.838872 2.167470 8.869445 3.400130 1.083191 42 H 3.332514 4.693140 7.091690 3.994754 5.204195 43 H 7.565095 8.280476 2.213354 8.912080 9.542941 44 H 5.408921 4.677362 8.122296 5.878882 5.193782 45 H 9.247197 9.497138 2.735774 10.612434 10.839344 46 H 7.328802 6.549883 2.671927 8.579674 7.910738 47 H 11.255569 11.132553 4.655781 12.617705 12.509920 48 H 9.760488 8.770224 4.633497 10.982323 10.094621 21 22 23 24 25 21 C 0.000000 22 C 6.832740 0.000000 23 C 4.757250 8.824342 0.000000 24 C 7.931167 2.537272 9.767607 0.000000 25 C 2.090773 7.697261 5.220779 8.159458 0.000000 26 C 9.010443 3.023600 11.071134 1.401142 9.319345 27 C 8.101558 3.767130 9.712791 1.400676 7.982816 28 C 10.087107 4.405651 12.173430 2.421834 10.193567 29 C 9.281785 4.948683 10.947381 2.421701 8.983415 30 C 10.209040 5.204434 12.117002 2.792002 10.040255 31 C 11.471788 6.618717 13.394241 4.230432 11.159446 32 H 4.771030 4.231477 4.836718 5.696956 5.925802 33 H 3.246664 3.812797 6.102464 4.688083 3.887948 34 H 2.643424 4.439088 5.188849 5.967597 4.134342 35 H 6.320325 4.867076 5.699433 4.856920 6.509695 36 H 5.985398 5.799251 4.305549 6.371680 6.460875 37 H 6.875956 4.680761 5.931642 5.329318 7.535838 38 H 3.771124 5.617022 5.061937 5.617723 3.252441 39 H 4.681967 7.215197 3.372760 7.352844 4.242551 40 H 4.579935 8.522014 2.162814 9.985421 5.829405 41 H 5.643721 9.387503 2.141176 9.780857 5.305427 42 H 1.081179 6.856926 4.880831 8.270525 3.151688 43 H 7.551685 1.079864 9.794651 2.942249 8.482218 44 H 3.134986 8.546834 5.755070 8.771735 1.080450 45 H 9.151715 2.727620 11.316500 2.161721 9.682270 46 H 7.460383 4.030391 8.801567 2.146144 7.226881 47 H 10.959328 5.069903 13.168284 3.406347 11.127469 48 H 9.614355 5.891037 11.099215 3.406477 9.091913 26 27 28 29 30 26 C 0.000000 27 C 2.416193 0.000000 28 C 1.385809 2.791096 0.000000 29 C 2.790254 1.386878 2.427752 0.000000 30 C 2.407524 2.408020 1.399990 1.398939 0.000000 31 C 3.722101 3.723228 2.455828 2.455826 1.438429 32 H 6.806914 6.149467 8.076321 7.528526 8.390744 33 H 5.784668 4.971031 6.884510 6.214567 7.068543 34 H 6.995891 6.437830 8.228650 7.758752 8.563974 35 H 6.180324 4.649694 7.118964 5.833102 6.969394 36 H 7.650795 6.339138 8.706328 7.574077 8.672049 37 H 6.464953 5.525127 7.556431 6.765888 7.686695 38 H 6.953694 5.264397 7.816034 6.353428 7.554142 39 H 8.743001 6.943770 9.628848 8.022953 9.308415 40 H 11.156053 10.229045 12.391499 11.560858 12.576168 41 H 11.161833 9.421325 12.093291 10.500797 11.792305 42 H 9.280575 8.601767 10.436999 9.836899 10.688905 43 H 2.916842 4.305265 4.248281 5.303756 5.278906 44 H 9.937882 8.451532 10.711124 9.343113 10.438233 45 H 1.084571 3.403675 2.134151 3.874701 3.386236 46 H 3.393893 1.083585 3.874595 2.149179 3.394930 47 H 2.149513 3.875178 1.084117 3.408314 2.156270 48 H 3.874438 2.150728 3.408207 1.084214 2.154818 31 32 33 34 35 31 C 0.000000 32 H 9.800217 0.000000 33 H 8.394637 3.331036 0.000000 34 H 9.943171 2.564116 1.782803 0.000000 35 H 8.217975 3.061717 4.263836 4.697510 0.000000 36 H 9.956191 2.504248 4.745677 4.523558 1.777707 37 H 8.999085 2.488908 4.907994 4.832396 1.774790 38 H 8.734841 4.038601 2.563236 3.505284 3.447480 39 H 10.465550 4.297239 4.512854 4.670256 3.443857 40 H 13.941511 4.520635 6.127628 4.696591 6.459780 41 H 12.942648 5.782397 6.577475 6.217951 5.488055 42 H 11.998450 4.679171 3.638085 2.535563 6.706025 43 H 6.621575 5.167919 4.627637 5.200711 5.929718 44 H 11.469199 6.866035 4.777305 5.186092 7.124020 45 H 4.587826 6.828963 5.986803 6.997929 6.639190 46 H 4.602099 5.586840 4.471152 5.940001 3.803697 47 H 2.673669 8.952955 7.777842 9.067774 8.135566 48 H 2.673174 8.063862 6.702765 8.300565 6.058758 36 37 38 39 40 36 H 0.000000 37 H 1.774222 0.000000 38 H 3.960598 4.799336 0.000000 39 H 3.087450 4.627772 2.395539 0.000000 40 H 4.983302 6.205267 5.991200 4.955609 0.000000 41 H 4.457216 6.227490 4.731036 2.502841 4.297046 42 H 6.206505 6.992238 4.581917 5.346015 4.209026 43 H 6.843994 5.658443 6.594758 8.269980 9.362532 44 H 7.147396 8.296989 3.770063 4.604654 6.605167 45 H 7.954564 6.669689 7.472626 9.247045 11.195115 46 H 5.517828 4.929070 4.346904 5.922043 9.466611 47 H 9.688851 8.464922 8.849142 10.688416 13.299581 48 H 7.826136 7.185683 6.448206 8.001756 11.901147 41 42 43 44 45 41 H 0.000000 42 H 6.127605 0.000000 43 H 10.429647 7.507518 0.000000 44 H 5.509817 4.167955 9.334956 0.000000 45 H 11.600401 9.300211 2.266388 10.379946 0.000000 46 H 8.399152 8.027105 4.774275 7.664576 4.294662 47 H 13.146580 11.262724 4.704575 11.655162 2.461945 48 H 10.445088 10.259597 6.323919 9.337570 4.958852 46 47 48 46 H 0.000000 47 H 4.958695 0.000000 48 H 2.485772 4.300617 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2892616 0.0617268 0.0598281 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3107.3716709663 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : TetraHydroFuran, Eps= 7.425700 Eps(inf)= 1.974025 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-44069.chk" B after Tr= 0.000428 0.000146 -0.000220 Rot= 1.000000 -0.000006 -0.000012 -0.000010 Ang= -0.00 deg. ExpMin= 1.17D-01 ExpMax= 2.19D+04 ExpMxC= 3.30D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 1009 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 1009 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= 41425968. Iteration 1 A*A^-1 deviation from unit magnitude is 4.00D-15 for 373. Iteration 1 A*A^-1 deviation from orthogonality is 2.00D-15 for 3500 808. Iteration 1 A^-1*A deviation from unit magnitude is 4.00D-15 for 373. Iteration 1 A^-1*A deviation from orthogonality is 2.22D-15 for 3685 241. Error on total polarization charges = 0.00946 SCF Done: E(RM062X) = -1794.87932457 A.U. after 10 cycles NFock= 10 Conv=0.84D-08 -V/T= 2.0070 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000038688 0.000000956 0.000002586 2 9 0.000002225 -0.000003799 -0.000000279 3 9 0.000002746 0.000001775 0.000001126 4 8 0.000005295 -0.000001950 0.000005670 5 7 0.000016377 0.000011567 0.000021237 6 7 0.000003116 0.000007459 -0.000011930 7 7 -0.000002266 -0.000002739 -0.000000727 8 7 0.000000312 -0.000004726 0.000005442 9 7 -0.035992485 -0.010317397 0.016845013 10 6 0.000002348 0.000003158 -0.000005953 11 6 -0.000000426 -0.000001453 -0.000004028 12 6 -0.000002924 -0.000006617 -0.000006100 13 6 -0.000004254 0.000010668 0.000008592 14 6 0.000009630 -0.000001883 -0.000002174 15 6 0.000018323 -0.000002731 -0.000014979 16 6 -0.000002310 0.000004271 0.000000453 17 6 0.000001737 -0.000008203 -0.000002459 18 6 0.000014327 -0.000001412 -0.000043945 19 6 0.000000904 -0.000000705 0.000000342 20 6 0.000000542 0.000002772 0.000000340 21 6 -0.000010008 -0.000008035 -0.000003260 22 6 -0.000012879 0.000001663 0.000028040 23 6 -0.000002597 -0.000000040 -0.000000223 24 6 -0.000100428 -0.000023189 0.000046539 25 6 -0.000000151 -0.000001269 0.000003569 26 6 0.000168631 0.000017532 -0.000007798 27 6 0.000101700 0.000058368 -0.000114379 28 6 -0.000012549 -0.000136122 0.000418656 29 6 -0.000373772 0.000029016 -0.000246225 30 6 0.000899956 0.000257111 -0.000415230 31 6 0.035218936 0.010101084 -0.016484761 32 1 -0.000009456 0.000000826 -0.000009412 33 1 -0.000000105 0.000002822 -0.000000835 34 1 0.000003545 -0.000003790 0.000002182 35 1 -0.000003306 0.000003799 -0.000004151 36 1 0.000000301 -0.000000123 0.000001270 37 1 0.000002803 0.000001575 -0.000004827 38 1 -0.000006620 0.000001364 -0.000002705 39 1 -0.000000999 0.000003479 0.000000522 40 1 0.000000267 -0.000000946 -0.000000056 41 1 -0.000000251 0.000002738 0.000000721 42 1 0.000002664 0.000000100 0.000005761 43 1 0.000002024 -0.000004928 0.000003128 44 1 -0.000000321 0.000001000 0.000005822 45 1 0.000019648 0.000002190 -0.000013145 46 1 0.000013142 0.000005702 -0.000010982 47 1 -0.000009450 -0.000001421 -0.000007000 48 1 -0.000002627 0.000000479 0.000010551 ------------------------------------------------------------------- Cartesian Forces: Max 0.035992485 RMS 0.004788104 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.041057401 RMS 0.002547106 Search for a local minimum. Step number 179 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 63 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Use linear search instead of GDIIS. Skip linear search -- no minimum in search direction. Steepest descent instead of Quadratic search. Steepest descent step scaled to max of 0.05000. Iteration 1 RMS(Cart)= 0.00313885 RMS(Int)= 0.00000014 Iteration 2 RMS(Cart)= 0.00000028 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29786 0.00002 0.00000 0.00002 0.00002 3.29788 R2 3.24216 -0.00004 0.00000 -0.00005 -0.00005 3.24211 R3 2.55464 0.00000 0.00000 0.00000 0.00000 2.55464 R4 2.53214 -0.00000 0.00000 -0.00000 -0.00000 2.53213 R5 2.65868 -0.00000 0.00000 -0.00000 -0.00000 2.65868 R6 1.83934 0.00000 0.00000 0.00000 0.00000 1.83934 R7 2.54914 0.00000 0.00000 0.00000 0.00000 2.54914 R8 2.74125 -0.00000 0.00000 -0.00001 -0.00001 2.74124 R9 2.53556 0.00000 0.00000 0.00000 0.00000 2.53556 R10 2.44882 -0.00002 0.00000 -0.00003 -0.00003 2.44879 R11 2.60882 -0.00002 0.00000 -0.00002 -0.00002 2.60880 R12 2.49834 -0.00000 0.00000 -0.00000 -0.00000 2.49834 R13 2.49887 -0.00000 0.00000 -0.00000 -0.00000 2.49886 R14 2.56131 0.00000 0.00000 0.00000 0.00000 2.56131 R15 2.22104 -0.04106 0.00000 -0.05000 -0.05000 2.17104 R16 2.93984 -0.00000 0.00000 -0.00000 -0.00000 2.93984 R17 2.92472 0.00000 0.00000 0.00000 0.00000 2.92472 R18 2.89469 -0.00000 0.00000 -0.00000 -0.00000 2.89469 R19 2.89268 0.00000 0.00000 0.00000 0.00000 2.89268 R20 2.84857 -0.00000 0.00000 -0.00001 -0.00001 2.84857 R21 2.06948 -0.00000 0.00000 -0.00000 -0.00000 2.06948 R22 2.06506 0.00000 0.00000 0.00000 0.00000 2.06506 R23 2.05967 0.00000 0.00000 0.00000 0.00000 2.05967 R24 2.63333 -0.00000 0.00000 -0.00000 -0.00000 2.63333 R25 2.63704 0.00000 0.00000 0.00000 0.00000 2.63704 R26 2.06065 0.00000 0.00000 0.00000 0.00000 2.06065 R27 2.06427 -0.00000 0.00000 -0.00000 -0.00000 2.06427 R28 2.06364 -0.00000 0.00000 -0.00000 -0.00000 2.06364 R29 2.61507 -0.00000 0.00000 -0.00000 -0.00000 2.61507 R30 2.63055 -0.00000 0.00000 -0.00000 -0.00000 2.63055 R31 2.04781 -0.00000 0.00000 -0.00000 -0.00000 2.04781 R32 2.58573 0.00001 0.00000 0.00002 0.00002 2.58574 R33 2.78756 -0.00008 0.00000 -0.00010 -0.00010 2.78746 R34 2.62053 0.00000 0.00000 0.00000 0.00000 2.62053 R35 2.04592 -0.00000 0.00000 -0.00000 -0.00000 2.04592 R36 2.61807 0.00000 0.00000 0.00000 0.00000 2.61807 R37 2.04693 -0.00000 0.00000 -0.00000 -0.00000 2.04693 R38 2.04313 0.00000 0.00000 0.00000 0.00000 2.04313 R39 2.04065 0.00000 0.00000 0.00001 0.00001 2.04065 R40 2.64778 0.00013 0.00000 0.00015 0.00015 2.64793 R41 2.64689 0.00012 0.00000 0.00015 0.00015 2.64704 R42 2.04175 -0.00000 0.00000 -0.00000 -0.00000 2.04175 R43 2.61880 -0.00016 0.00000 -0.00019 -0.00019 2.61861 R44 2.04954 -0.00001 0.00000 -0.00002 -0.00002 2.04953 R45 2.62082 -0.00015 0.00000 -0.00019 -0.00019 2.62063 R46 2.04768 -0.00001 0.00000 -0.00001 -0.00001 2.04767 R47 2.64560 0.00030 0.00000 0.00037 0.00037 2.64597 R48 2.04868 -0.00001 0.00000 -0.00001 -0.00001 2.04867 R49 2.64361 0.00031 0.00000 0.00038 0.00038 2.64399 R50 2.04887 -0.00001 0.00000 -0.00001 -0.00001 2.04885 R51 2.71824 -0.00088 0.00000 -0.00107 -0.00107 2.71716 A1 1.56069 0.00000 0.00000 0.00001 0.00001 1.56070 A2 1.87641 -0.00000 0.00000 -0.00000 -0.00000 1.87641 A3 2.09761 -0.00000 0.00000 -0.00000 -0.00000 2.09761 A4 1.91306 0.00000 0.00000 0.00000 0.00000 1.91306 A5 2.26403 0.00000 0.00000 0.00000 0.00000 2.26403 A6 1.95078 -0.00002 0.00000 -0.00003 -0.00003 1.95075 A7 1.79293 -0.00000 0.00000 -0.00000 -0.00000 1.79293 A8 1.79177 0.00000 0.00000 0.00000 0.00000 1.79177 A9 1.87140 -0.00000 0.00000 -0.00000 -0.00000 1.87140 A10 1.90145 -0.00000 0.00000 -0.00000 -0.00000 1.90145 A11 1.92967 0.00000 0.00000 0.00000 0.00000 1.92968 A12 1.92138 0.00000 0.00000 0.00000 0.00000 1.92139 A13 1.91068 -0.00000 0.00000 -0.00000 -0.00000 1.91067 A14 1.92844 -0.00000 0.00000 -0.00000 -0.00000 1.92844 A15 1.94036 0.00000 0.00000 0.00000 0.00000 1.94036 A16 1.94837 -0.00000 0.00000 -0.00000 -0.00000 1.94836 A17 1.85793 0.00000 0.00000 0.00000 0.00000 1.85793 A18 1.92055 -0.00000 0.00000 -0.00000 -0.00000 1.92054 A19 1.91221 -0.00000 0.00000 -0.00000 -0.00000 1.91221 A20 1.88231 0.00000 0.00000 0.00000 0.00000 1.88231 A21 1.92777 -0.00000 0.00000 -0.00000 -0.00000 1.92777 A22 1.89946 -0.00000 0.00000 -0.00000 -0.00000 1.89946 A23 1.87787 0.00000 0.00000 0.00000 0.00000 1.87787 A24 1.89339 0.00000 0.00000 0.00000 0.00000 1.89339 A25 1.95314 0.00000 0.00000 0.00000 0.00000 1.95314 A26 1.91162 -0.00000 0.00000 -0.00000 -0.00000 1.91162 A27 2.13272 -0.00000 0.00000 -0.00000 -0.00000 2.13272 A28 2.11511 0.00000 0.00000 0.00000 0.00000 2.11511 A29 2.03535 0.00000 0.00000 0.00000 0.00000 2.03535 A30 1.91672 0.00000 0.00000 0.00000 0.00000 1.91672 A31 1.92915 -0.00000 0.00000 -0.00000 -0.00000 1.92915 A32 1.91892 0.00000 0.00000 0.00000 0.00000 1.91892 A33 1.90343 0.00000 0.00000 0.00000 0.00000 1.90343 A34 1.89926 0.00000 0.00000 0.00000 0.00000 1.89926 A35 1.89592 0.00000 0.00000 0.00000 0.00000 1.89592 A36 1.98865 0.00001 0.00000 0.00001 0.00001 1.98865 A37 2.11414 0.00000 0.00000 0.00000 0.00000 2.11414 A38 2.18040 -0.00001 0.00000 -0.00001 -0.00001 2.18039 A39 2.07460 -0.00000 0.00000 -0.00000 -0.00000 2.07460 A40 2.04853 0.00000 0.00000 0.00000 0.00000 2.04854 A41 2.16002 -0.00000 0.00000 -0.00000 -0.00000 2.16002 A42 2.12733 -0.00000 0.00000 -0.00000 -0.00000 2.12733 A43 2.06258 0.00000 0.00000 0.00000 0.00000 2.06258 A44 2.09325 0.00000 0.00000 0.00000 0.00000 2.09325 A45 2.00319 0.00003 0.00000 0.00004 0.00004 2.00323 A46 2.07571 -0.00002 0.00000 -0.00003 -0.00003 2.07569 A47 2.20425 -0.00001 0.00000 -0.00001 -0.00001 2.20424 A48 2.04233 -0.00000 0.00000 -0.00000 -0.00000 2.04233 A49 2.11491 0.00000 0.00000 0.00000 0.00000 2.11491 A50 2.12594 0.00000 0.00000 0.00000 0.00000 2.12594 A51 2.06721 -0.00000 0.00000 -0.00000 -0.00000 2.06721 A52 2.12494 -0.00000 0.00000 -0.00000 -0.00000 2.12494 A53 2.09104 0.00000 0.00000 0.00000 0.00000 2.09104 A54 1.92546 -0.00000 0.00000 -0.00000 -0.00000 1.92545 A55 2.13947 0.00000 0.00000 0.00000 0.00000 2.13947 A56 2.21824 0.00000 0.00000 0.00000 0.00000 2.21824 A57 1.92144 -0.00002 0.00000 -0.00002 -0.00002 1.92142 A58 2.10988 0.00001 0.00000 0.00001 0.00001 2.10989 A59 2.25183 0.00001 0.00000 0.00002 0.00002 2.25184 A60 2.06681 -0.00000 0.00000 -0.00000 -0.00000 2.06681 A61 2.08225 -0.00000 0.00000 -0.00000 -0.00000 2.08225 A62 2.13413 0.00000 0.00000 0.00000 0.00000 2.13413 A63 2.11852 -0.00004 0.00000 -0.00004 -0.00004 2.11848 A64 2.08481 -0.00006 0.00000 -0.00007 -0.00007 2.08474 A65 2.07985 0.00009 0.00000 0.00011 0.00011 2.07996 A66 2.00136 0.00000 0.00000 0.00000 0.00000 2.00136 A67 2.12467 -0.00000 0.00000 -0.00000 -0.00000 2.12466 A68 2.15715 0.00000 0.00000 0.00000 0.00000 2.15715 A69 2.10630 0.00001 0.00000 0.00001 0.00001 2.10631 A70 2.09969 0.00001 0.00000 0.00002 0.00002 2.09970 A71 2.07713 -0.00002 0.00000 -0.00003 -0.00003 2.07710 A72 2.10535 0.00001 0.00000 0.00001 0.00001 2.10537 A73 2.07628 0.00001 0.00000 0.00001 0.00001 2.07629 A74 2.10155 -0.00002 0.00000 -0.00003 -0.00003 2.10152 A75 2.08715 -0.00009 0.00000 -0.00011 -0.00011 2.08704 A76 2.10297 0.00004 0.00000 0.00005 0.00005 2.10302 A77 2.09305 0.00005 0.00000 0.00006 0.00006 2.09311 A78 2.08784 -0.00009 0.00000 -0.00011 -0.00011 2.08773 A79 2.10325 0.00005 0.00000 0.00005 0.00005 2.10331 A80 2.09209 0.00005 0.00000 0.00006 0.00006 2.09215 A81 2.09985 0.00007 0.00000 0.00009 0.00009 2.09994 A82 2.09103 -0.00004 0.00000 -0.00005 -0.00005 2.09098 A83 2.09230 -0.00003 0.00000 -0.00004 -0.00004 2.09226 A84 3.14138 -0.00000 0.00000 -0.00000 -0.00000 3.14138 A85 3.14155 -0.00000 0.00000 -0.00000 -0.00000 3.14155 D1 0.00635 -0.00000 0.00000 -0.00000 -0.00000 0.00635 D2 -3.13705 0.00000 0.00000 0.00000 0.00000 -3.13705 D3 -0.00627 0.00000 0.00000 0.00000 0.00000 -0.00627 D4 3.12704 -0.00000 0.00000 -0.00000 -0.00000 3.12704 D5 -2.89450 -0.00001 0.00000 -0.00001 -0.00001 -2.89450 D6 -0.81554 -0.00000 0.00000 -0.00000 -0.00000 -0.81554 D7 1.30688 -0.00000 0.00000 -0.00000 -0.00000 1.30687 D8 3.02936 -0.00000 0.00000 -0.00001 -0.00001 3.02936 D9 0.01426 0.00000 0.00000 0.00000 0.00000 0.01426 D10 -1.02122 0.00000 0.00000 0.00001 0.00001 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0.02086 D103 0.00791 0.00000 0.00000 0.00000 0.00000 0.00791 D104 -3.12081 0.00000 0.00000 0.00000 0.00000 -3.12081 D105 3.13520 -0.00000 0.00000 -0.00000 -0.00000 3.13520 D106 -0.00370 -0.00000 0.00000 -0.00000 -0.00000 -0.00371 D107 -0.00632 -0.00000 0.00000 -0.00000 -0.00000 -0.00632 D108 3.13796 -0.00000 0.00000 -0.00000 -0.00000 3.13796 D109 -0.00424 0.00000 0.00000 0.00000 0.00000 -0.00424 D110 -3.13945 0.00000 0.00000 0.00000 0.00000 -3.13945 D111 3.12465 0.00000 0.00000 0.00000 0.00000 3.12465 D112 -0.01056 0.00000 0.00000 0.00000 0.00000 -0.01056 D113 0.00108 0.00000 0.00000 0.00000 0.00000 0.00108 D114 -3.13894 0.00000 0.00000 0.00000 0.00000 -3.13894 D115 3.13995 0.00000 0.00000 0.00000 0.00000 3.13995 D116 -0.00007 0.00000 0.00000 0.00000 0.00000 -0.00007 D117 -0.00111 -0.00000 0.00000 -0.00000 -0.00000 -0.00111 D118 -3.13965 -0.00000 0.00000 -0.00000 -0.00000 -3.13965 D119 3.13414 -0.00000 0.00000 -0.00000 -0.00000 3.13414 D120 -0.00441 -0.00000 0.00000 -0.00000 -0.00000 -0.00441 D121 0.00268 0.00000 0.00000 0.00000 0.00000 0.00268 D122 3.14122 0.00000 0.00000 0.00000 0.00000 3.14122 D123 -3.14048 -0.00000 0.00000 -0.00000 -0.00000 -3.14048 D124 -0.00194 0.00000 0.00000 0.00000 0.00000 -0.00194 Item Value Threshold Converged? Maximum Force 0.041057 0.000002 NO RMS Force 0.002547 0.000001 NO Maximum Displacement 0.044423 0.000006 NO RMS Displacement 0.003139 0.000004 NO Predicted change in Energy=-1.966554D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.755023 -1.551260 2.612866 2 9 0 -3.555152 -0.922860 1.741054 3 9 0 -6.938920 -0.985907 -1.490039 4 8 0 -0.783702 0.306645 -1.222631 5 7 0 -2.201669 2.003522 0.786244 6 7 0 1.568828 -1.038614 0.239020 7 7 0 -1.992028 2.743277 -0.322117 8 7 0 -3.826981 3.466147 0.769285 9 7 0 8.686339 0.777995 -1.728862 10 6 0 -1.506242 -0.179971 -0.117847 11 6 0 -0.867403 -1.539181 0.287889 12 6 0 -1.386096 0.832488 1.046564 13 6 0 -2.976192 -0.397424 -0.489850 14 6 0 -0.780371 -2.488612 -0.909683 15 6 0 0.497972 -1.351264 0.898363 16 6 0 -3.934476 -0.763360 0.453346 17 6 0 -3.420464 -0.237991 -1.803057 18 6 0 2.667832 -0.932936 1.067786 19 6 0 -5.269982 -0.967189 0.153557 20 6 0 -4.752300 -0.433548 -2.157611 21 6 0 -3.304714 2.437221 1.415145 22 6 0 2.413667 -1.173131 2.390660 23 6 0 -5.652296 -0.794854 -1.168237 24 6 0 3.972543 -0.574376 0.480447 25 6 0 -2.990471 3.609167 -0.287538 26 6 0 5.155828 -0.656458 1.226454 27 6 0 4.033149 -0.142350 -0.850639 28 6 0 6.372630 -0.306996 0.663019 29 6 0 5.245683 0.208089 -1.425191 30 6 0 6.418957 0.127598 -0.667207 31 6 0 7.679247 0.489136 -1.257465 32 1 0 -1.520302 -1.972690 1.052796 33 1 0 -0.341349 1.141785 1.130305 34 1 0 -1.716408 0.404742 1.993072 35 1 0 -0.119326 -2.067711 -1.667930 36 1 0 -1.769200 -2.646248 -1.346288 37 1 0 -0.381635 -3.454139 -0.591412 38 1 0 -1.021913 1.243198 -1.338848 39 1 0 -2.694607 0.038070 -2.558855 40 1 0 -5.980339 -1.246894 0.921216 41 1 0 -5.094436 -0.310787 -3.177991 42 1 0 -3.673697 1.982293 2.323903 43 1 0 3.092423 -1.142014 3.229967 44 1 0 -3.111563 4.367576 -1.047489 45 1 0 5.132661 -1.006984 2.252549 46 1 0 3.116473 -0.083404 -1.425424 47 1 0 7.286521 -0.373563 1.242388 48 1 0 5.290060 0.544578 -2.454905 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.442133 0.000000 3 F 8.737861 4.679084 0.000000 4 O 4.531062 4.239817 6.295150 0.000000 5 N 4.971424 3.362632 6.046461 2.987575 0.000000 6 N 2.561295 5.340849 8.681832 3.079049 4.875520 7 N 5.882471 4.487828 6.304173 2.864987 1.348945 8 N 7.040450 4.503512 5.882984 4.817856 2.186595 9 N 9.337120 12.836952 15.726319 9.495268 11.241726 10 C 3.801388 2.864512 5.660957 1.406914 2.463461 11 C 2.835125 3.116975 6.350627 2.386577 3.818294 12 C 3.566504 2.875477 6.369833 2.405958 1.450602 13 C 4.988001 2.363940 4.129153 2.416546 2.827162 14 C 3.955303 4.144562 6.365741 2.812723 5.007547 15 C 1.745164 4.161908 7.819547 2.981604 4.307578 16 C 5.222616 1.351858 3.585102 3.725747 3.281627 17 C 6.217696 3.612190 3.610664 2.754276 3.635151 18 C 2.535436 6.259306 9.941577 4.323847 5.693338 19 C 6.533761 2.337254 2.342458 4.862433 4.317402 20 C 7.371386 4.107576 2.352034 4.143892 4.594704 21 C 5.815840 3.385127 5.776275 4.225248 1.341760 22 C 1.715651 6.009278 10.127476 5.046660 5.828088 23 C 7.478144 3.588646 1.339947 4.991940 4.853631 24 C 3.981702 7.640468 11.095594 5.128210 6.697758 25 C 7.005075 4.997332 6.176647 4.080549 2.086459 26 C 4.699989 8.730232 12.400435 6.496429 7.835945 27 C 4.972626 8.056574 11.023009 4.852013 6.793903 28 C 6.075164 10.005114 13.501628 7.425990 8.881008 29 C 6.290250 9.421191 12.243136 6.033591 7.973524 30 C 6.757041 10.314361 13.429439 7.226261 8.941299 31 C 8.190700 11.713094 14.694239 8.464988 10.203070 32 H 2.790793 2.390911 6.066397 3.303864 4.042966 33 H 3.263819 3.868373 7.410886 2.535634 2.078885 34 H 3.212174 2.281890 6.429665 3.349672 2.061070 35 H 4.399594 4.973606 6.907157 2.505445 5.189804 36 H 4.821370 3.961234 5.431704 3.115458 5.133721 37 H 3.896196 4.681771 7.063829 3.834526 5.915786 38 H 5.155826 4.538161 6.324772 0.973336 2.546750 39 H 6.416589 4.489225 4.495008 2.347165 3.910969 40 H 6.951217 2.580439 2.607900 5.832204 4.986157 41 H 8.323999 5.190475 2.589806 4.773581 5.425798 42 H 5.673011 2.965414 5.832499 4.872142 2.128781 43 H 2.451884 6.815801 11.087411 6.078535 6.625224 44 H 7.961238 5.996787 6.595778 4.684097 3.127177 45 H 4.426035 8.703264 12.638453 6.986118 8.062605 46 H 4.902942 7.432486 10.096020 3.924873 6.126122 47 H 6.776847 10.867026 14.498424 8.465666 9.792056 48 H 7.116277 9.899354 12.362091 6.202071 8.292139 6 7 8 9 10 6 N 0.000000 7 N 5.224678 0.000000 8 N 7.049029 2.254053 0.000000 9 N 7.604709 10.948460 13.040325 0.000000 10 C 3.212581 2.970369 4.412144 10.363483 0.000000 11 C 2.487605 4.469489 5.834737 10.035466 1.555696 12 C 3.589529 2.427253 3.601523 10.447962 1.547695 13 C 4.647535 3.295560 4.151680 11.786916 1.531805 14 C 2.990109 5.402408 6.896371 10.047905 2.546315 15 C 1.295845 4.945193 6.475286 8.859199 2.534065 16 C 5.514350 4.083008 4.242653 12.900496 2.561821 17 C 5.450148 3.622371 4.528006 12.149585 2.550989 18 C 1.380518 6.095955 7.850072 6.853536 4.404041 19 C 6.839717 4.973812 4.702748 14.190422 3.854752 20 C 6.787238 4.591335 4.962918 13.499951 3.842113 21 C 6.100501 2.198839 1.322341 12.506925 3.526225 22 C 2.315471 6.489034 7.943391 7.753952 4.758641 23 C 7.361007 5.160606 5.024132 14.435533 4.321014 24 C 2.460010 6.872193 8.788733 5.378646 5.525450 25 C 6.531947 1.322063 1.355389 12.101274 4.072996 26 C 3.740005 8.065241 9.894227 4.822454 6.813028 27 C 2.839634 6.701413 8.799265 4.823950 5.587777 28 C 4.877659 8.957799 10.875660 3.500222 7.918492 29 C 4.224113 7.747800 9.886551 3.500732 6.888267 30 C 5.070015 8.815074 10.871462 2.586725 7.950169 31 C 6.473848 9.974447 12.056683 1.148864 9.280067 32 H 3.328280 4.934902 5.914567 10.930664 2.141132 33 H 3.032705 2.720119 4.205072 9.476620 2.159143 34 H 3.994089 3.302243 3.914636 11.054829 2.200463 35 H 2.746883 5.335150 7.092976 9.254269 2.808889 36 H 4.029903 5.490497 6.787599 11.008637 2.767804 37 H 3.213828 6.408888 7.849348 10.071391 3.494164 38 H 3.795823 2.055505 4.153809 9.727214 1.936705 39 H 5.211931 3.579771 4.910244 11.435134 2.723650 40 H 7.582789 5.777021 5.183897 15.041095 4.715456 41 H 7.523614 5.206559 5.608267 13.899466 4.717703 42 H 6.399740 3.226225 2.154566 13.063144 3.916042 43 H 3.358243 7.318772 8.669963 7.718052 5.768978 44 H 7.265538 2.101873 2.150596 12.350703 4.911361 45 H 4.093435 8.453080 10.123446 5.627292 7.097730 46 H 2.465362 5.941733 8.101087 5.644244 4.805057 47 H 5.843035 9.912307 11.767630 3.480504 8.899460 48 H 4.859146 7.900118 10.102049 3.480853 7.223332 11 12 13 14 15 11 C 0.000000 12 C 2.543510 0.000000 13 C 2.521008 2.530150 0.000000 14 C 1.530743 3.901732 3.061202 0.000000 15 C 1.507396 2.887983 3.860928 2.489328 0.000000 16 C 3.167998 3.064781 1.393498 3.844830 4.493358 17 C 3.547291 3.661273 1.395460 3.582388 4.887862 18 C 3.670648 4.421708 5.879457 4.268562 2.216301 19 C 4.441613 4.372742 2.449505 4.858170 5.828512 20 C 4.721792 4.816733 2.436655 4.642934 6.143821 21 C 4.798225 2.528264 3.431056 6.003413 5.392598 22 C 3.914213 4.501922 6.160329 4.777514 2.434866 23 C 5.056632 5.074845 2.789210 5.164428 6.512007 24 C 4.938927 5.569090 7.018383 5.309139 3.584808 25 C 5.598573 3.473297 4.011721 6.515713 6.179116 26 C 6.159498 6.711638 8.315200 6.569500 4.720806 27 C 5.221379 5.823908 7.023254 5.355223 4.125282 28 C 7.353713 7.851329 9.420073 7.641876 5.971389 29 C 6.584635 7.104923 8.297032 6.622029 5.511010 30 C 7.535344 8.022016 9.411479 7.663790 6.300484 31 C 8.918936 9.359855 10.719777 8.975137 7.720452 32 H 1.095121 2.808393 2.642128 2.159861 2.117416 33 H 2.859017 1.092783 3.454919 4.187371 2.640748 34 H 2.721634 1.089931 2.897486 4.204004 3.030746 35 H 2.159674 4.169453 3.512751 1.090449 2.734998 36 H 2.170108 4.239589 2.692123 1.092362 3.443184 37 H 2.162453 4.697561 4.010679 1.092029 2.723091 38 H 3.226729 2.447754 2.689172 3.764165 3.747852 39 H 3.732338 3.916930 2.133009 3.573260 4.906645 40 H 5.160295 5.044464 3.426019 5.650993 6.479193 41 H 5.602595 5.736351 3.423530 5.338473 6.998162 42 H 4.941803 2.861252 3.750569 6.230281 5.526987 43 H 4.949120 5.359388 7.156783 5.826540 3.494473 44 H 6.458271 4.456360 4.799428 7.242980 7.037060 45 H 6.335921 6.879844 8.581715 6.867233 4.840732 46 H 4.574494 5.217538 6.172072 4.608298 3.723439 47 H 8.291936 8.758264 10.407906 8.612758 6.867215 48 H 7.055446 7.544152 8.548668 6.959748 6.148392 16 17 18 19 20 16 C 0.000000 17 C 2.373095 0.000000 18 C 6.633005 6.766981 0.000000 19 C 1.383834 2.789406 7.990362 0.000000 20 C 2.755850 1.392026 8.106228 2.427810 0.000000 21 C 3.400791 4.186524 6.866580 4.128425 4.806392 22 C 6.649814 7.245609 1.368316 8.005343 8.519674 23 C 2.362505 2.386245 8.616461 1.386724 1.385422 24 C 7.909323 7.744940 1.475060 9.256642 9.116033 25 C 4.534209 4.157201 7.381327 5.131644 4.790069 26 C 9.123746 9.105264 2.508334 10.485474 10.472467 27 C 8.097474 7.514825 2.483842 9.393456 8.886905 28 C 10.319335 10.099059 3.779044 11.672439 11.477632 29 C 9.420612 8.685843 3.763269 10.698268 10.045287 30 C 10.451939 9.911509 4.266835 11.768752 11.284200 31 C 11.805685 11.136874 5.704680 13.107037 12.498199 32 H 2.765873 3.843917 4.315295 3.984943 4.808480 33 H 4.122914 4.470945 3.655618 5.449150 5.722635 34 H 2.941946 4.210405 4.676226 4.230118 5.210330 35 H 4.555932 3.776724 4.066953 5.572991 4.937076 36 H 3.387089 2.955506 5.333896 4.162242 3.801733 37 H 4.577607 4.587611 4.290531 5.534965 5.538922 38 H 3.965004 2.857002 4.913417 5.015892 4.171047 39 H 3.354537 1.083655 6.546077 3.873020 2.148842 40 H 2.153663 3.872016 8.655109 1.082655 3.413032 41 H 3.838871 2.167469 8.869413 3.400130 1.083191 42 H 3.332507 4.693143 7.091641 3.994743 5.204194 43 H 7.565072 8.280477 2.213372 8.912053 9.542935 44 H 5.408900 4.677344 8.122267 5.878860 5.193763 45 H 9.247133 9.497118 2.735787 10.612368 10.839317 46 H 7.328574 6.549660 2.671906 8.579446 7.910517 47 H 11.255456 11.132504 4.655714 12.617595 12.509868 48 H 9.760158 8.769866 4.633409 10.981985 10.094261 21 22 23 24 25 21 C 0.000000 22 C 6.832728 0.000000 23 C 4.757238 8.824319 0.000000 24 C 7.931069 2.537226 9.767512 0.000000 25 C 2.090774 7.697262 5.220761 8.159375 0.000000 26 C 9.010396 3.023536 11.071099 1.401223 9.319330 27 C 8.101371 3.767128 9.712594 1.400753 7.982619 28 C 10.086993 4.405488 12.173346 2.421827 10.193506 29 C 9.281478 4.948616 10.947048 2.421693 8.983085 30 C 10.208837 5.204306 12.116811 2.791921 10.040061 31 C 11.471063 6.618027 13.393530 4.229782 11.158774 32 H 4.771032 4.231464 4.836700 5.696859 5.925793 33 H 3.246664 3.812800 6.102461 4.687983 3.887943 34 H 2.643424 4.439063 5.188846 5.967484 4.134339 35 H 6.320322 4.867082 5.699440 4.856847 6.509677 36 H 5.985397 5.799244 4.305555 6.371595 6.460857 37 H 6.875957 4.680755 5.931643 5.329239 7.535825 38 H 3.771120 5.617036 5.061937 5.617651 3.252427 39 H 4.681969 7.215204 3.372759 7.352777 4.242540 40 H 4.579917 8.521975 2.162815 9.985310 5.829385 41 H 5.643717 9.387498 2.141176 9.780784 5.305415 42 H 1.081179 6.856906 4.880824 8.270421 3.151688 43 H 7.551680 1.079867 9.794633 2.942224 8.482227 44 H 3.134986 8.546840 5.755048 8.771661 1.080450 45 H 9.151672 2.727565 11.316452 2.161798 9.682261 46 H 7.460163 4.030378 8.801342 2.146219 7.226661 47 H 10.959225 5.069767 13.168203 3.406366 11.127415 48 H 9.614027 5.890981 11.098862 3.406494 9.091555 26 27 28 29 30 26 C 0.000000 27 C 2.416408 0.000000 28 C 1.385710 2.791315 0.000000 29 C 2.790472 1.386779 2.428157 0.000000 30 C 2.407528 2.408028 1.400186 1.399140 0.000000 31 C 3.721543 3.722676 2.455470 2.455475 1.437861 32 H 6.806859 6.149311 8.076189 7.528264 8.390557 33 H 5.784623 4.970852 6.884391 6.214279 7.068335 34 H 6.995818 6.437655 8.228496 7.758473 8.563764 35 H 6.180319 4.649519 7.118914 5.832796 6.969216 36 H 7.650769 6.338961 8.706251 7.573773 8.671868 37 H 6.464917 5.524985 7.556336 6.765634 7.686524 38 H 6.953700 5.264195 7.816000 6.353083 7.553954 39 H 8.743011 6.943576 9.628828 8.022611 9.308243 40 H 11.155985 10.228853 12.391365 11.560543 12.575964 41 H 11.161833 9.421132 12.093261 10.500456 11.792134 42 H 9.280512 8.601587 10.436861 9.836607 10.688700 43 H 2.916757 4.305304 4.248087 5.303754 5.278799 44 H 9.937881 8.451337 10.711087 9.342780 10.438048 45 H 1.084563 3.403864 2.134036 3.874912 3.386268 46 H 3.394085 1.083581 3.874810 2.149070 3.394969 47 H 2.149450 3.875390 1.084110 3.408712 2.156475 48 H 3.874649 2.150666 3.408605 1.084207 2.155028 31 32 33 34 35 31 C 0.000000 32 H 9.799469 0.000000 33 H 8.393888 3.331050 0.000000 34 H 9.942406 2.564129 1.782803 0.000000 35 H 8.217280 3.061718 4.263834 4.697513 0.000000 36 H 9.955485 2.504244 4.745679 4.523566 1.777707 37 H 8.998382 2.488910 4.907999 4.832405 1.774790 38 H 8.734153 4.038600 2.563234 3.505284 3.447474 39 H 10.464890 4.297228 4.512860 4.670263 3.443854 40 H 13.940759 4.520622 6.127619 4.696582 6.459791 41 H 12.941996 5.782379 6.577478 6.217953 5.488058 42 H 11.997710 4.679178 3.638087 2.535566 6.706028 43 H 6.620926 5.167913 4.627646 5.200694 5.929726 44 H 11.468565 6.866023 4.777301 5.186089 7.123997 45 H 4.587338 6.828903 5.986771 6.997860 6.639177 46 H 4.601622 5.586650 4.470947 5.939793 3.803509 47 H 2.673528 8.952836 7.777739 9.067635 8.135518 48 H 2.673042 8.063599 6.702473 8.300279 6.058452 36 37 38 39 40 36 H 0.000000 37 H 1.774221 0.000000 38 H 3.960592 4.799333 0.000000 39 H 3.087436 4.627763 2.395549 0.000000 40 H 4.983319 6.205277 5.991196 4.955609 0.000000 41 H 4.457208 6.227482 4.731042 2.502840 4.297047 42 H 6.206513 6.992247 4.581916 5.346021 4.209011 43 H 6.843991 5.658440 6.594776 8.269992 9.362497 44 H 7.147373 8.296971 3.770048 4.604638 6.605145 45 H 7.954527 6.669644 7.472633 9.247046 11.195034 46 H 5.517629 4.928914 4.346678 5.921829 9.466384 47 H 9.688778 8.464833 8.849111 10.688395 13.299452 48 H 7.825826 7.185435 6.447841 8.001391 11.900817 41 42 43 44 45 41 H 0.000000 42 H 6.127605 0.000000 43 H 10.429646 7.507504 0.000000 44 H 5.509800 4.167955 9.334970 0.000000 45 H 11.600386 9.300151 2.266308 10.379951 0.000000 46 H 8.398941 8.026890 4.774296 7.664365 4.294823 47 H 13.146550 11.262597 4.704407 11.655131 2.461860 48 H 10.444723 10.259286 6.323921 9.337205 4.959056 46 47 48 46 H 0.000000 47 H 4.958902 0.000000 48 H 2.485693 4.301024 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2894081 0.0617742 0.0598757 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3108.2495493118 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : TetraHydroFuran, Eps= 7.425700 Eps(inf)= 1.974025 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-44069.chk" B after Tr= -0.000429 -0.000142 0.000225 Rot= 1.000000 0.000005 0.000012 0.000010 Ang= 0.00 deg. ExpMin= 1.17D-01 ExpMax= 2.19D+04 ExpMxC= 3.30D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 1009 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 1009 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= 41359107. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 2100. Iteration 1 A*A^-1 deviation from orthogonality is 2.44D-15 for 3135 594. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 2100. Iteration 1 A^-1*A deviation from orthogonality is 2.28D-15 for 3457 2658. Error on total polarization charges = 0.00945 SCF Done: E(RM062X) = -1794.87981428 A.U. after 10 cycles NFock= 10 Conv=0.79D-08 -V/T= 2.0070 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000019715 -0.000012483 -0.000005920 2 9 -0.000000050 -0.000003607 -0.000000744 3 9 -0.000001953 0.000001192 -0.000000127 4 8 0.000001922 0.000003798 0.000000755 5 7 0.000013731 0.000014322 0.000019949 6 7 -0.000001689 -0.000003376 0.000004276 7 7 -0.000004291 -0.000002262 0.000002218 8 7 -0.000001901 -0.000000822 0.000003193 9 7 0.020417428 0.005858754 -0.009558876 10 6 0.000003908 -0.000003789 -0.000003858 11 6 0.000003295 -0.000000771 -0.000001651 12 6 0.000000431 -0.000010247 -0.000004807 13 6 -0.000003301 0.000013993 0.000006856 14 6 0.000004808 0.000001597 -0.000001587 15 6 -0.000013888 -0.000012633 0.000019303 16 6 -0.000000256 0.000004110 0.000001062 17 6 0.000001419 -0.000008266 -0.000000947 18 6 -0.000005326 -0.000011362 0.000021758 19 6 -0.000000309 -0.000000907 -0.000000223 20 6 -0.000001016 0.000002158 0.000000700 21 6 -0.000005869 -0.000010186 -0.000004760 22 6 0.000003821 0.000015269 -0.000015368 23 6 0.000001429 0.000000569 0.000000370 24 6 0.000056312 0.000016645 -0.000028464 25 6 -0.000001572 -0.000000615 0.000004311 26 6 -0.000093511 -0.000023457 -0.000001677 27 6 -0.000059823 -0.000017442 0.000068023 28 6 0.000007003 0.000079298 -0.000239122 29 6 0.000211558 -0.000013110 0.000138612 30 6 -0.000510728 -0.000144689 0.000234051 31 6 -0.019979695 -0.005728165 0.009352361 32 1 -0.000010784 0.000000686 -0.000009880 33 1 -0.000000696 0.000000398 -0.000000721 34 1 0.000005141 -0.000004033 0.000001376 35 1 -0.000002806 0.000003442 -0.000003471 36 1 -0.000001153 -0.000001935 -0.000001488 37 1 0.000003279 0.000001717 -0.000004065 38 1 -0.000005745 -0.000001574 -0.000002338 39 1 -0.000000337 0.000003617 0.000001068 40 1 0.000000097 -0.000001002 -0.000000127 41 1 -0.000000598 0.000002676 0.000000546 42 1 0.000002978 -0.000000116 0.000005487 43 1 0.000000359 -0.000003239 -0.000004880 44 1 -0.000000457 0.000001142 0.000005852 45 1 -0.000010231 -0.000007702 0.000003335 46 1 -0.000007782 -0.000001346 0.000004937 47 1 0.000005957 -0.000001659 0.000000907 48 1 0.000000602 0.000005416 -0.000006206 ------------------------------------------------------------------- Cartesian Forces: Max 0.020417428 RMS 0.002716368 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.023292513 RMS 0.001445015 Search for a local minimum. Step number 180 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 63 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Use linear search instead of GDIIS. Skip linear search -- no minimum in search direction. Steepest descent instead of Quadratic search. Steepest descent step scaled to max of 0.05000. Iteration 1 RMS(Cart)= 0.00313714 RMS(Int)= 0.00000013 Iteration 2 RMS(Cart)= 0.00000037 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29788 -0.00001 0.00000 -0.00003 -0.00003 3.29786 R2 3.24211 0.00002 0.00000 0.00005 0.00005 3.24216 R3 2.55464 -0.00000 0.00000 -0.00000 -0.00000 2.55464 R4 2.53213 0.00000 0.00000 0.00000 0.00000 2.53214 R5 2.65868 0.00000 0.00000 0.00000 0.00000 2.65868 R6 1.83934 -0.00000 0.00000 -0.00000 -0.00000 1.83934 R7 2.54914 -0.00000 0.00000 -0.00000 -0.00000 2.54914 R8 2.74124 0.00000 0.00000 0.00001 0.00001 2.74125 R9 2.53556 -0.00000 0.00000 -0.00000 -0.00000 2.53556 R10 2.44879 0.00001 0.00000 0.00003 0.00003 2.44882 R11 2.60880 0.00001 0.00000 0.00002 0.00002 2.60882 R12 2.49834 0.00000 0.00000 0.00000 0.00000 2.49834 R13 2.49886 0.00000 0.00000 0.00000 0.00000 2.49887 R14 2.56131 -0.00000 0.00000 -0.00000 -0.00000 2.56131 R15 2.17104 0.02329 0.00000 0.05000 0.05000 2.22104 R16 2.93984 0.00000 0.00000 0.00000 0.00000 2.93984 R17 2.92472 -0.00000 0.00000 -0.00000 -0.00000 2.92472 R18 2.89469 0.00000 0.00000 0.00000 0.00000 2.89469 R19 2.89268 -0.00000 0.00000 -0.00000 -0.00000 2.89268 R20 2.84857 0.00000 0.00000 0.00001 0.00001 2.84857 R21 2.06948 0.00000 0.00000 0.00000 0.00000 2.06948 R22 2.06506 -0.00000 0.00000 -0.00000 -0.00000 2.06506 R23 2.05967 -0.00000 0.00000 -0.00000 -0.00000 2.05967 R24 2.63333 0.00000 0.00000 0.00000 0.00000 2.63333 R25 2.63704 -0.00000 0.00000 -0.00000 -0.00000 2.63704 R26 2.06065 -0.00000 0.00000 -0.00000 -0.00000 2.06065 R27 2.06427 0.00000 0.00000 0.00000 0.00000 2.06427 R28 2.06364 0.00000 0.00000 0.00000 0.00000 2.06364 R29 2.61507 0.00000 0.00000 0.00000 0.00000 2.61507 R30 2.63055 0.00000 0.00000 0.00000 0.00000 2.63055 R31 2.04781 0.00000 0.00000 0.00000 0.00000 2.04781 R32 2.58574 -0.00001 0.00000 -0.00002 -0.00002 2.58573 R33 2.78746 0.00004 0.00000 0.00010 0.00010 2.78756 R34 2.62053 -0.00000 0.00000 -0.00000 -0.00000 2.62053 R35 2.04592 0.00000 0.00000 0.00000 0.00000 2.04592 R36 2.61807 -0.00000 0.00000 -0.00000 -0.00000 2.61807 R37 2.04693 0.00000 0.00000 0.00000 0.00000 2.04693 R38 2.04313 -0.00000 0.00000 -0.00000 -0.00000 2.04313 R39 2.04065 -0.00000 0.00000 -0.00001 -0.00001 2.04065 R40 2.64793 -0.00007 0.00000 -0.00015 -0.00015 2.64778 R41 2.64704 -0.00007 0.00000 -0.00015 -0.00015 2.64689 R42 2.04175 0.00000 0.00000 0.00000 0.00000 2.04175 R43 2.61861 0.00009 0.00000 0.00019 0.00019 2.61880 R44 2.04953 0.00001 0.00000 0.00002 0.00002 2.04954 R45 2.62063 0.00009 0.00000 0.00019 0.00019 2.62082 R46 2.04767 0.00000 0.00000 0.00001 0.00001 2.04768 R47 2.64597 -0.00017 0.00000 -0.00037 -0.00037 2.64560 R48 2.04867 0.00001 0.00000 0.00001 0.00001 2.04868 R49 2.64399 -0.00018 0.00000 -0.00038 -0.00038 2.64361 R50 2.04885 0.00001 0.00000 0.00001 0.00001 2.04887 R51 2.71716 0.00050 0.00000 0.00107 0.00107 2.71824 A1 1.56070 -0.00000 0.00000 -0.00001 -0.00001 1.56069 A2 1.87641 -0.00000 0.00000 -0.00000 -0.00000 1.87641 A3 2.09761 0.00000 0.00000 0.00000 0.00000 2.09761 A4 1.91306 -0.00000 0.00000 -0.00000 -0.00000 1.91306 A5 2.26403 -0.00000 0.00000 -0.00000 -0.00000 2.26403 A6 1.95075 0.00001 0.00000 0.00003 0.00003 1.95077 A7 1.79293 0.00000 0.00000 0.00000 0.00000 1.79293 A8 1.79177 -0.00000 0.00000 -0.00000 -0.00000 1.79177 A9 1.87140 0.00000 0.00000 0.00000 0.00000 1.87140 A10 1.90145 0.00000 0.00000 0.00000 0.00000 1.90145 A11 1.92968 -0.00000 0.00000 -0.00000 -0.00000 1.92967 A12 1.92139 -0.00000 0.00000 -0.00000 -0.00000 1.92138 A13 1.91067 0.00000 0.00000 0.00000 0.00000 1.91067 A14 1.92844 0.00000 0.00000 0.00000 0.00000 1.92845 A15 1.94036 -0.00000 0.00000 -0.00000 -0.00000 1.94036 A16 1.94836 0.00000 0.00000 0.00000 0.00000 1.94837 A17 1.85793 -0.00000 0.00000 -0.00000 -0.00000 1.85793 A18 1.92054 0.00000 0.00000 0.00000 0.00000 1.92055 A19 1.91221 -0.00000 0.00000 -0.00000 -0.00000 1.91221 A20 1.88231 -0.00000 0.00000 -0.00000 -0.00000 1.88231 A21 1.92777 0.00000 0.00000 0.00000 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Maximum Force 0.023293 0.000002 NO RMS Force 0.001445 0.000001 NO Maximum Displacement 0.044397 0.000006 NO RMS Displacement 0.003137 0.000004 NO Predicted change in Energy=-7.324560D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.754225 -1.551461 2.613155 2 9 0 -3.555855 -0.922803 1.741086 3 9 0 -6.939434 -0.985737 -1.490209 4 8 0 -0.784163 0.306494 -1.222469 5 7 0 -2.202148 2.003475 0.786319 6 7 0 1.568234 -1.038847 0.239378 7 7 0 -1.992425 2.743204 -0.322044 8 7 0 -3.827395 3.466173 0.769263 9 7 0 8.709833 0.784288 -1.739084 10 6 0 -1.506787 -0.180068 -0.117714 11 6 0 -0.868043 -1.539307 0.288079 12 6 0 -1.386645 0.832399 1.046690 13 6 0 -2.976729 -0.397448 -0.489796 14 6 0 -0.780981 -2.488753 -0.909478 15 6 0 0.497302 -1.351453 0.898647 16 6 0 -3.935091 -0.763310 0.453351 17 6 0 -3.420915 -0.238023 -1.803033 18 6 0 2.667211 -0.933211 1.068206 19 6 0 -5.270591 -0.967072 0.153486 20 6 0 -4.752741 -0.433515 -2.157662 21 6 0 -3.305202 2.437232 1.415161 22 6 0 2.412923 -1.173398 2.391049 23 6 0 -5.652816 -0.794748 -1.168335 24 6 0 3.972026 -0.574695 0.480945 25 6 0 -2.990831 3.609140 -0.287523 26 6 0 5.155218 -0.656837 1.226939 27 6 0 4.032836 -0.142650 -0.850044 28 6 0 6.372130 -0.307382 0.663489 29 6 0 5.245566 0.207742 -1.424448 30 6 0 6.418641 0.127194 -0.666531 31 6 0 7.679495 0.488821 -1.256914 32 1 0 -1.521017 -1.972774 1.052946 33 1 0 -0.341886 1.141641 1.130475 34 1 0 -1.717023 0.404681 1.993186 35 1 0 -0.119866 -2.067890 -1.667686 36 1 0 -1.769788 -2.646347 -1.346148 37 1 0 -0.382312 -3.454295 -0.591171 38 1 0 -1.022325 1.243055 -1.338715 39 1 0 -2.694996 0.037980 -2.558793 40 1 0 -5.981010 -1.246719 0.921109 41 1 0 -5.094808 -0.310761 -3.178066 42 1 0 -3.674244 1.982334 2.323910 43 1 0 3.091619 -1.142311 3.230402 44 1 0 -3.111855 4.367542 -1.047491 45 1 0 5.131991 -1.007391 2.253032 46 1 0 3.116229 -0.083620 -1.424939 47 1 0 7.285984 -0.374014 1.242921 48 1 0 5.290060 0.544263 -2.454154 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.442128 0.000000 3 F 8.737850 4.679085 0.000000 4 O 4.531075 4.239824 6.295149 0.000000 5 N 4.971421 3.362619 6.046474 2.987583 0.000000 6 N 2.561289 5.340869 8.681861 3.079076 4.875515 7 N 5.882484 4.487809 6.304166 2.864999 1.348944 8 N 7.040443 4.503475 5.882985 4.817866 2.186598 9 N 9.364262 12.863624 15.751015 9.520038 11.266561 10 C 3.801386 2.864520 5.660963 1.406915 2.463466 11 C 2.835115 3.116991 6.350632 2.386582 3.818295 12 C 3.566500 2.875481 6.369846 2.405959 1.450605 13 C 4.987992 2.363941 4.129157 2.416545 2.827167 14 C 3.955290 4.144589 6.365756 2.812718 5.007550 15 C 1.745150 4.161914 7.819554 2.981623 4.307573 16 C 5.222606 1.351857 3.585105 3.725748 3.281624 17 C 6.217686 3.612189 3.610666 2.754272 3.635168 18 C 2.535472 6.259347 9.941623 4.323892 5.693350 19 C 6.533750 2.337253 2.342460 4.862434 4.317403 20 C 7.371375 4.107575 2.352035 4.143888 4.594722 21 C 5.815824 3.385099 5.776291 4.225254 1.341759 22 C 1.715676 6.009289 10.127485 5.046677 5.828083 23 C 7.478132 3.588645 1.339949 4.991938 4.853641 24 C 3.981788 7.640558 11.095691 5.128298 6.697808 25 C 7.005082 4.997301 6.176634 4.080561 2.086461 26 C 4.700073 8.730285 12.400471 6.496449 7.835958 27 C 4.972704 8.056725 11.023216 4.852206 6.794009 28 C 6.075342 10.005240 13.501715 7.426049 8.881068 29 C 6.290404 9.421452 12.243485 6.033919 7.973744 30 C 6.757206 10.314537 13.429640 7.226451 8.941431 31 C 8.191432 11.713828 14.694959 8.465692 10.203717 32 H 2.790785 2.390929 6.066393 3.303866 4.042967 33 H 3.263831 3.868381 7.410895 2.535631 2.078888 34 H 3.212151 2.281900 6.429687 3.349673 2.061071 35 H 4.399584 4.973628 6.907174 2.505436 5.189803 36 H 4.821359 3.961269 5.431723 3.115450 5.133731 37 H 3.896178 4.681800 7.063844 3.834522 5.915787 38 H 5.155844 4.538159 6.324764 0.973335 2.546760 39 H 6.416580 4.489225 4.495010 2.347157 3.910990 40 H 6.951206 2.580438 2.607901 5.832205 4.986153 41 H 8.323987 5.190475 2.589806 4.773576 5.425820 42 H 5.672981 2.965388 5.832531 4.872147 2.128779 43 H 2.451899 6.815802 11.087412 6.078551 6.625215 44 H 7.961250 5.996754 6.595753 4.684109 3.127178 45 H 4.426120 8.703327 12.638497 6.986149 8.062639 46 H 4.903042 7.432674 10.096258 3.925078 6.126235 47 H 6.777006 10.867144 14.498507 8.465726 9.792118 48 H 7.116423 9.899623 12.362467 6.202400 8.292354 6 7 8 9 10 6 N 0.000000 7 N 5.224691 0.000000 8 N 7.049029 2.254052 0.000000 9 N 7.631550 10.971950 13.063935 0.000000 10 C 3.212595 2.970373 4.412146 10.389328 0.000000 11 C 2.487625 4.469494 5.834735 10.062017 1.555696 12 C 3.589516 2.427257 3.601527 10.473859 1.547695 13 C 4.647556 3.295556 4.151678 11.812407 1.531806 14 C 2.990135 5.402412 6.896373 10.073558 2.546313 15 C 1.295860 4.945204 6.475282 8.886207 2.534069 16 C 5.514371 4.082993 4.242632 12.926559 2.561825 17 C 5.450171 3.622379 4.528025 12.173916 2.550989 18 C 1.380530 6.095985 7.850087 6.880695 4.404076 19 C 6.839741 4.973796 4.702729 14.216235 3.854756 20 C 6.787264 4.591338 4.962935 13.524021 3.842114 21 C 6.100490 2.198837 1.322343 12.531662 3.526226 22 C 2.315446 6.489047 7.943386 7.780848 4.758647 23 C 7.361033 5.160598 5.024131 14.460456 4.321018 24 C 2.460082 6.872257 8.788783 5.405754 5.525532 25 C 6.531959 1.322063 1.355388 12.124040 4.072999 26 C 3.740008 8.065261 9.894242 4.848651 6.813054 27 C 2.839766 6.701545 8.799375 4.850145 5.587944 28 C 4.877737 8.957853 10.875717 3.525473 7.918574 29 C 4.224343 7.748056 9.886778 3.525981 6.888557 30 C 5.070184 8.815226 10.871594 2.613752 7.950347 31 C 6.474579 9.975082 12.057303 1.175323 9.280785 32 H 3.328300 4.934904 5.914559 10.957514 2.141131 33 H 3.032678 2.720128 4.205081 9.502404 2.159140 34 H 3.994062 3.302246 3.914639 11.081212 2.200462 35 H 2.746909 5.335153 7.092979 9.279202 2.808885 36 H 4.029931 5.490503 6.787608 11.033862 2.767806 37 H 3.213850 6.408892 7.849349 10.097048 3.494162 38 H 3.795847 2.055520 4.153823 9.751188 1.936705 39 H 5.211953 3.579789 4.910275 11.458579 2.723647 40 H 7.582813 5.777000 5.183866 15.067265 4.715461 41 H 7.523640 5.206568 5.608295 13.922568 4.717704 42 H 6.399718 3.226222 2.154567 13.088491 3.916043 43 H 3.358218 7.318784 8.669953 7.744152 5.768980 44 H 7.265556 2.101874 2.150595 12.372159 4.911364 45 H 4.093428 8.453122 10.123485 5.652261 7.097765 46 H 2.465501 5.941856 8.101202 5.669247 4.805248 47 H 5.843095 9.912368 11.767693 3.501622 8.899537 48 H 4.859356 7.900369 10.102276 3.501969 7.223623 11 12 13 14 15 11 C 0.000000 12 C 2.543506 0.000000 13 C 2.521009 2.530153 0.000000 14 C 1.530743 3.901727 3.061210 0.000000 15 C 1.507398 2.887972 3.860932 2.489332 0.000000 16 C 3.168006 3.064786 1.393499 3.844850 4.493363 17 C 3.547286 3.661280 1.395460 3.582384 4.887865 18 C 3.670691 4.421718 5.879496 4.268603 2.216344 19 C 4.441621 4.372750 2.449507 4.858190 5.828517 20 C 4.721790 4.816742 2.436657 4.642935 6.143825 21 C 4.798220 2.528265 3.431059 6.003414 5.392584 22 C 3.914219 4.501915 6.160334 4.777516 2.434866 23 C 5.056636 5.074855 2.789212 5.164440 6.512011 24 C 4.939022 5.569141 7.018472 5.309234 3.584903 25 C 5.598575 3.473302 4.011715 6.515717 6.179123 26 C 6.159536 6.711653 8.315229 6.569525 4.720852 27 C 5.221550 5.824010 7.023439 5.355423 4.125424 28 C 7.353820 7.851403 9.420156 7.641963 5.971514 29 C 6.584918 7.105135 8.297347 6.622352 5.511250 30 C 7.535534 8.022152 9.411666 7.663991 6.300669 31 C 8.919681 9.360530 10.720497 8.975874 7.721201 32 H 1.095121 2.808396 2.642121 2.159860 2.117418 33 H 2.859012 1.092782 3.454920 4.187359 2.640738 34 H 2.721625 1.089930 2.897493 4.203998 3.030719 35 H 2.159673 4.169441 3.512759 1.090449 2.735004 36 H 2.170111 4.239592 2.692136 1.092363 3.443190 37 H 2.162452 4.697555 4.010685 1.092029 2.723091 38 H 3.226732 2.447759 2.689165 3.764158 3.747870 39 H 3.732328 3.916936 2.133007 3.573244 4.906647 40 H 5.160306 5.044471 3.426020 5.651018 6.479197 41 H 5.602591 5.736362 3.423532 5.338468 6.998166 42 H 4.941794 2.861251 3.750577 6.230281 5.526963 43 H 4.949120 5.359377 7.156783 5.826538 3.494467 44 H 6.458274 4.456364 4.799418 7.242983 7.037072 45 H 6.335959 6.879876 8.581752 6.867251 4.840772 46 H 4.574700 5.217654 6.172286 4.608536 3.723604 47 H 8.292032 8.758335 10.407984 8.612831 6.867322 48 H 7.055731 7.544357 8.548995 6.960082 6.148621 16 17 18 19 20 16 C 0.000000 17 C 2.373094 0.000000 18 C 6.633046 6.767021 0.000000 19 C 1.383835 2.789405 7.990404 0.000000 20 C 2.755850 1.392027 8.106269 2.427809 0.000000 21 C 3.400781 4.186545 6.866585 4.128421 4.806415 22 C 6.649821 7.245613 1.368308 8.005351 8.519679 23 C 2.362506 2.386246 8.616504 1.386724 1.385422 24 C 7.909414 7.745029 1.475111 9.256736 9.116125 25 C 4.534186 4.157211 7.381355 5.131618 4.790074 26 C 9.123787 9.105284 2.508338 10.485516 10.472490 27 C 8.097648 7.515030 2.483868 9.393641 8.887115 28 C 10.319439 10.099122 3.779138 11.672542 11.477698 29 C 9.420909 8.686191 3.763378 10.698581 10.045643 30 C 10.452124 9.911704 4.266966 11.768942 11.284398 31 C 11.806415 11.137578 5.705379 13.107768 12.498901 32 H 2.765876 3.843903 4.315342 3.984943 4.808468 33 H 4.122918 4.470947 3.655619 5.449157 5.722640 34 H 2.941958 4.210415 4.676222 4.230135 5.210345 35 H 4.555949 3.776725 4.066989 5.573010 4.937083 36 H 3.387117 2.955501 5.333939 4.162270 3.801734 37 H 4.577627 4.587606 4.290569 5.534986 5.538922 38 H 3.964997 2.856994 4.913459 5.015883 4.171038 39 H 3.354536 1.083655 6.546113 3.873019 2.148843 40 H 2.153663 3.872016 8.655151 1.082655 3.413031 41 H 3.838872 2.167470 8.869453 3.400130 1.083191 42 H 3.332506 4.693168 7.091633 3.994754 5.204227 43 H 7.565071 8.280477 2.213354 8.912052 9.542935 44 H 5.408872 4.677349 8.122300 5.878826 5.193760 45 H 9.247183 9.497146 2.735773 10.612418 10.839348 46 H 7.328783 6.549889 2.671927 8.579665 7.910752 47 H 11.255554 11.132565 4.655781 12.617693 12.509932 48 H 9.760468 8.770234 4.633496 10.982316 10.094642 21 22 23 24 25 21 C 0.000000 22 C 6.832713 0.000000 23 C 4.757251 8.824327 0.000000 24 C 7.931110 2.537271 9.767606 0.000000 25 C 2.090773 7.697271 5.220749 8.159436 0.000000 26 C 9.010405 3.023602 11.071132 1.401142 9.319349 27 C 8.101466 3.767127 9.712795 1.400676 7.982747 28 C 10.087054 4.405651 12.173431 2.421833 10.193557 29 C 9.281683 4.948680 10.947389 2.421701 8.983337 30 C 10.208959 5.204432 12.117007 2.792002 10.040207 31 C 11.471698 6.618715 13.394249 4.230431 11.159389 32 H 4.771025 4.231478 4.836693 5.696958 5.925789 33 H 3.246667 3.812797 6.102468 4.688020 3.887954 34 H 2.643424 4.439041 5.188864 5.967523 4.134342 35 H 6.320320 4.867080 5.699455 4.856936 6.509682 36 H 5.985408 5.799250 4.305571 6.371690 6.460863 37 H 6.875955 4.680755 5.931655 5.329332 7.535827 38 H 3.771130 5.617056 5.061928 5.617733 3.252442 39 H 4.681995 7.215207 3.372760 7.352861 4.242566 40 H 4.579905 8.521984 2.162815 9.985403 5.829351 41 H 5.643748 9.387503 2.141176 9.780874 5.305429 42 H 1.081179 6.856877 4.880851 8.270451 3.151687 43 H 7.551658 1.079865 9.794633 2.942247 8.482233 44 H 3.134986 8.546856 5.755026 8.771727 1.080450 45 H 9.151703 2.727625 11.316494 2.161721 9.682304 46 H 7.460271 4.030387 8.801574 2.146144 7.226782 47 H 10.959288 5.069905 13.168285 3.406347 11.127475 48 H 9.614232 5.891033 11.099226 3.406477 9.091805 26 27 28 29 30 26 C 0.000000 27 C 2.416194 0.000000 28 C 1.385810 2.791096 0.000000 29 C 2.790254 1.386878 2.427753 0.000000 30 C 2.407524 2.408020 1.399990 1.398940 0.000000 31 C 3.722101 3.723228 2.455828 2.455826 1.438429 32 H 6.806914 6.149472 8.076321 7.528531 8.390747 33 H 5.784633 4.970920 6.884457 6.214453 7.068455 34 H 6.995831 6.437733 8.228580 7.758651 8.563885 35 H 6.180327 4.649733 7.118973 5.833140 6.969417 36 H 7.650794 6.339169 8.706333 7.574111 8.672069 37 H 6.464947 5.525173 7.556435 6.765935 7.686722 38 H 6.953720 5.264374 7.816050 6.353400 7.554135 39 H 8.743020 6.943786 9.628871 8.022972 9.308437 40 H 11.156032 10.229030 12.391480 11.560843 12.576151 41 H 11.161849 9.421349 12.093313 10.500826 11.792333 42 H 9.280516 8.601664 10.436926 9.836788 10.688808 43 H 2.916846 4.305259 4.248282 5.303750 5.278902 44 H 9.937903 8.451475 10.711131 9.343047 10.438201 45 H 1.084571 3.403675 2.134152 3.874701 3.386237 46 H 3.393893 1.083585 3.874596 2.149179 3.394930 47 H 2.149513 3.875178 1.084117 3.408314 2.156269 48 H 3.874438 2.150728 3.408207 1.084214 2.154818 31 32 33 34 35 31 C 0.000000 32 H 9.800220 0.000000 33 H 8.394543 3.331057 0.000000 34 H 9.943077 2.564130 1.782802 0.000000 35 H 8.218001 3.061717 4.263812 4.697500 0.000000 36 H 9.956214 2.504245 4.745674 4.523573 1.777707 37 H 8.999117 2.488911 4.907986 4.832397 1.774791 38 H 8.734829 4.038600 2.563237 3.505288 3.447465 39 H 10.465573 4.297211 4.512859 4.670269 3.443843 40 H 13.941495 4.520627 6.127627 4.696600 6.459813 41 H 12.942680 5.782364 6.577482 6.217969 5.488060 42 H 11.998345 4.679169 3.638086 2.535564 6.706025 43 H 6.621571 5.167919 4.627643 5.200666 5.929722 44 H 11.469157 6.866019 4.777312 5.186092 7.124004 45 H 4.587826 6.828959 5.986801 6.997890 6.639178 46 H 4.602100 5.586847 4.471014 5.939894 3.803756 47 H 2.673669 8.952954 7.777805 9.067712 8.135568 48 H 2.673174 8.063870 6.702630 8.300454 6.058809 36 37 38 39 40 36 H 0.000000 37 H 1.774222 0.000000 38 H 3.960581 4.799327 0.000000 39 H 3.087415 4.627746 2.395542 0.000000 40 H 4.983352 6.205304 5.991188 4.955609 0.000000 41 H 4.457201 6.227476 4.731033 2.502842 4.297046 42 H 6.206527 6.992243 4.581925 5.346048 4.209015 43 H 6.843991 5.658435 6.594796 8.269993 9.362495 44 H 7.147376 8.296974 3.770062 4.604662 6.605102 45 H 7.954548 6.669660 7.472668 9.247064 11.195091 46 H 5.517875 4.929138 4.346853 5.922056 9.466598 47 H 9.688849 8.464915 8.849167 10.688439 13.299560 48 H 7.826182 7.185748 6.448157 8.001774 11.901135 41 42 43 44 45 41 H 0.000000 42 H 6.127645 0.000000 43 H 10.429646 7.507466 0.000000 44 H 5.509807 4.167955 9.334985 0.000000 45 H 11.600411 9.300175 2.266401 10.379997 0.000000 46 H 8.399177 8.026990 4.774267 7.664486 4.294661 47 H 13.146602 11.262661 4.704579 11.655188 2.461946 48 H 10.445123 10.259469 6.323911 9.337470 4.958852 46 47 48 46 H 0.000000 47 H 4.958695 0.000000 48 H 2.485772 4.300617 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2892628 0.0617271 0.0598281 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3107.3739682474 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : TetraHydroFuran, Eps= 7.425700 Eps(inf)= 1.974025 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-44069.chk" B after Tr= 0.000428 0.000146 -0.000220 Rot= 1.000000 -0.000006 -0.000012 -0.000010 Ang= -0.00 deg. ExpMin= 1.17D-01 ExpMax= 2.19D+04 ExpMxC= 3.30D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 1009 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 1009 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= 41403675. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 3480. Iteration 1 A*A^-1 deviation from orthogonality is 2.66D-15 for 3609 846. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 3480. Iteration 1 A^-1*A deviation from orthogonality is 3.53D-15 for 3357 2813. Error on total polarization charges = 0.00946 SCF Done: E(RM062X) = -1794.87932458 A.U. after 10 cycles NFock= 10 Conv=0.84D-08 -V/T= 2.0070 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000038696 0.000000912 0.000002582 2 9 0.000002217 -0.000003768 -0.000000274 3 9 0.000002747 0.000001770 0.000001123 4 8 0.000005276 -0.000001955 0.000005662 5 7 0.000015924 0.000011138 0.000020762 6 7 0.000003127 0.000007414 -0.000011933 7 7 -0.000002165 -0.000002661 -0.000000652 8 7 0.000000341 -0.000004694 0.000005468 9 7 -0.035992468 -0.010318112 0.016844653 10 6 0.000002293 0.000003162 -0.000005927 11 6 -0.000000458 -0.000001514 -0.000004030 12 6 -0.000002840 -0.000006421 -0.000005885 13 6 -0.000004187 0.000010448 0.000008454 14 6 0.000009508 -0.000001927 -0.000002146 15 6 0.000018353 -0.000002532 -0.000015110 16 6 -0.000002289 0.000004177 0.000000436 17 6 0.000001707 -0.000008033 -0.000002425 18 6 0.000014279 -0.000001223 -0.000043932 19 6 0.000000899 -0.000000678 0.000000345 20 6 0.000000547 0.000002745 0.000000333 21 6 -0.000009776 -0.000007796 -0.000003021 22 6 -0.000012836 0.000001456 0.000028011 23 6 -0.000002601 -0.000000018 -0.000000221 24 6 -0.000100418 -0.000023184 0.000046565 25 6 -0.000000138 -0.000001251 0.000003586 26 6 0.000168629 0.000017535 -0.000007795 27 6 0.000101700 0.000058371 -0.000114376 28 6 -0.000012543 -0.000136180 0.000418638 29 6 -0.000373769 0.000029012 -0.000246227 30 6 0.000899953 0.000257142 -0.000415215 31 6 0.035218923 0.010101762 -0.016484412 32 1 -0.000009291 0.000000872 -0.000009248 33 1 -0.000000096 0.000002794 -0.000000844 34 1 0.000003512 -0.000003760 0.000002184 35 1 -0.000003253 0.000003769 -0.000004124 36 1 0.000000312 -0.000000071 0.000001227 37 1 0.000002748 0.000001555 -0.000004818 38 1 -0.000006543 0.000001390 -0.000002649 39 1 -0.000001001 0.000003483 0.000000520 40 1 0.000000272 -0.000000972 -0.000000063 41 1 -0.000000254 0.000002761 0.000000724 42 1 0.000002565 -0.000000012 0.000005666 43 1 0.000002007 -0.000004858 0.000003138 44 1 -0.000000323 0.000000998 0.000005821 45 1 0.000019650 0.000002173 -0.000013149 46 1 0.000013142 0.000005706 -0.000010980 47 1 -0.000009455 -0.000001386 -0.000006987 48 1 -0.000002624 0.000000461 0.000010547 ------------------------------------------------------------------- Cartesian Forces: Max 0.035992468 RMS 0.004788106 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.041057418 RMS 0.002547107 Search for a local minimum. Step number 181 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 63 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Use linear search instead of GDIIS. Skip linear search -- no minimum in search direction. Steepest descent instead of Quadratic search. Steepest descent step scaled to max of 0.05000. Iteration 1 RMS(Cart)= 0.00313883 RMS(Int)= 0.00000014 Iteration 2 RMS(Cart)= 0.00000028 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29786 0.00002 0.00000 0.00002 0.00002 3.29788 R2 3.24216 -0.00004 0.00000 -0.00005 -0.00005 3.24211 R3 2.55464 0.00000 0.00000 0.00000 0.00000 2.55464 R4 2.53214 -0.00000 0.00000 -0.00000 -0.00000 2.53213 R5 2.65868 -0.00000 0.00000 -0.00000 -0.00000 2.65868 R6 1.83934 0.00000 0.00000 0.00000 0.00000 1.83934 R7 2.54914 0.00000 0.00000 0.00000 0.00000 2.54914 R8 2.74125 -0.00000 0.00000 -0.00001 -0.00001 2.74124 R9 2.53556 0.00000 0.00000 0.00000 0.00000 2.53556 R10 2.44882 -0.00002 0.00000 -0.00003 -0.00003 2.44879 R11 2.60882 -0.00002 0.00000 -0.00002 -0.00002 2.60880 R12 2.49834 -0.00000 0.00000 -0.00000 -0.00000 2.49834 R13 2.49887 -0.00000 0.00000 -0.00000 -0.00000 2.49886 R14 2.56131 0.00000 0.00000 0.00000 0.00000 2.56131 R15 2.22104 -0.04106 0.00000 -0.05000 -0.05000 2.17104 R16 2.93984 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2.62053 R35 2.04592 -0.00000 0.00000 -0.00000 -0.00000 2.04592 R36 2.61807 0.00000 0.00000 0.00000 0.00000 2.61807 R37 2.04693 -0.00000 0.00000 -0.00000 -0.00000 2.04693 R38 2.04313 0.00000 0.00000 0.00000 0.00000 2.04313 R39 2.04065 0.00000 0.00000 0.00001 0.00001 2.04065 R40 2.64778 0.00013 0.00000 0.00015 0.00015 2.64793 R41 2.64689 0.00012 0.00000 0.00015 0.00015 2.64704 R42 2.04175 -0.00000 0.00000 -0.00000 -0.00000 2.04175 R43 2.61880 -0.00016 0.00000 -0.00019 -0.00019 2.61861 R44 2.04954 -0.00001 0.00000 -0.00002 -0.00002 2.04953 R45 2.62082 -0.00015 0.00000 -0.00019 -0.00019 2.62063 R46 2.04768 -0.00001 0.00000 -0.00001 -0.00001 2.04767 R47 2.64560 0.00030 0.00000 0.00037 0.00037 2.64597 R48 2.04868 -0.00001 0.00000 -0.00001 -0.00001 2.04867 R49 2.64361 0.00031 0.00000 0.00038 0.00038 2.64399 R50 2.04887 -0.00001 0.00000 -0.00001 -0.00001 2.04885 R51 2.71824 -0.00088 0.00000 -0.00107 -0.00107 2.71716 A1 1.56069 0.00000 0.00000 0.00001 0.00001 1.56070 A2 1.87641 -0.00000 0.00000 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0.00001 2.10989 A59 2.25183 0.00001 0.00000 0.00002 0.00002 2.25184 A60 2.06681 -0.00000 0.00000 -0.00000 -0.00000 2.06681 A61 2.08225 -0.00000 0.00000 -0.00000 -0.00000 2.08225 A62 2.13413 0.00000 0.00000 0.00000 0.00000 2.13413 A63 2.11852 -0.00004 0.00000 -0.00004 -0.00004 2.11848 A64 2.08481 -0.00006 0.00000 -0.00007 -0.00007 2.08474 A65 2.07985 0.00009 0.00000 0.00011 0.00011 2.07996 A66 2.00136 0.00000 0.00000 0.00000 0.00000 2.00136 A67 2.12467 -0.00000 0.00000 -0.00000 -0.00000 2.12466 A68 2.15715 0.00000 0.00000 0.00000 0.00000 2.15715 A69 2.10630 0.00001 0.00000 0.00001 0.00001 2.10631 A70 2.09969 0.00001 0.00000 0.00002 0.00002 2.09970 A71 2.07713 -0.00002 0.00000 -0.00003 -0.00003 2.07710 A72 2.10535 0.00001 0.00000 0.00001 0.00001 2.10537 A73 2.07628 0.00001 0.00000 0.00001 0.00001 2.07629 A74 2.10155 -0.00002 0.00000 -0.00003 -0.00003 2.10152 A75 2.08715 -0.00009 0.00000 -0.00011 -0.00011 2.08704 A76 2.10297 0.00004 0.00000 0.00005 0.00005 2.10302 A77 2.09305 0.00005 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0.00000 0.00000 -0.00739 D85 0.00530 -0.00000 0.00000 -0.00000 -0.00000 0.00530 D86 -3.12714 0.00000 0.00000 0.00000 0.00000 -3.12713 D87 3.13932 -0.00000 0.00000 -0.00000 -0.00000 3.13932 D88 0.00689 -0.00000 0.00000 -0.00000 -0.00000 0.00688 D89 -2.96443 0.00001 0.00000 0.00001 0.00001 -2.96442 D90 0.17724 0.00001 0.00000 0.00001 0.00001 0.17725 D91 0.18502 0.00001 0.00000 0.00001 0.00001 0.18503 D92 -2.95650 0.00001 0.00000 0.00001 0.00001 -2.95649 D93 3.14090 -0.00000 0.00000 -0.00000 -0.00000 3.14090 D94 -0.00130 0.00000 0.00000 0.00000 0.00000 -0.00130 D95 -0.00253 0.00000 0.00000 0.00000 0.00000 -0.00253 D96 3.13845 0.00000 0.00000 0.00000 0.00000 3.13845 D97 3.14016 -0.00000 0.00000 -0.00000 -0.00000 3.14016 D98 -0.00081 -0.00000 0.00000 -0.00000 -0.00000 -0.00081 D99 -0.00172 -0.00000 0.00000 -0.00000 -0.00000 -0.00172 D100 3.14049 -0.00000 0.00000 -0.00000 -0.00000 3.14049 D101 -3.13360 0.00000 0.00000 0.00000 0.00000 -3.13360 D102 0.02087 0.00000 0.00000 0.00000 0.00000 0.02087 D103 0.00791 0.00000 0.00000 0.00000 0.00000 0.00792 D104 -3.12080 0.00000 0.00000 0.00000 0.00000 -3.12080 D105 3.13520 -0.00000 0.00000 -0.00000 -0.00000 3.13520 D106 -0.00371 -0.00000 0.00000 -0.00000 -0.00000 -0.00371 D107 -0.00632 -0.00000 0.00000 -0.00000 -0.00000 -0.00632 D108 3.13796 -0.00000 0.00000 -0.00000 -0.00000 3.13796 D109 -0.00424 0.00000 0.00000 0.00000 0.00000 -0.00424 D110 -3.13944 0.00000 0.00000 0.00000 0.00000 -3.13944 D111 3.12464 0.00000 0.00000 0.00000 0.00000 3.12464 D112 -0.01056 0.00000 0.00000 0.00000 0.00000 -0.01056 D113 0.00108 0.00000 0.00000 0.00000 0.00000 0.00108 D114 -3.13894 0.00000 0.00000 0.00000 0.00000 -3.13894 D115 3.13995 0.00000 0.00000 0.00000 0.00000 3.13995 D116 -0.00007 0.00000 0.00000 0.00000 0.00000 -0.00007 D117 -0.00111 -0.00000 0.00000 -0.00000 -0.00000 -0.00111 D118 -3.13965 -0.00000 0.00000 -0.00000 -0.00000 -3.13965 D119 3.13414 -0.00000 0.00000 -0.00000 -0.00000 3.13413 D120 -0.00441 -0.00000 0.00000 -0.00000 -0.00000 -0.00441 D121 0.00268 0.00000 0.00000 0.00000 0.00000 0.00268 D122 3.14122 0.00000 0.00000 0.00000 0.00000 3.14122 D123 -3.14048 -0.00000 0.00000 -0.00000 -0.00000 -3.14048 D124 -0.00194 0.00000 0.00000 0.00000 0.00000 -0.00194 Item Value Threshold Converged? Maximum Force 0.041057 0.000002 NO RMS Force 0.002547 0.000001 NO Maximum Displacement 0.044423 0.000006 NO RMS Displacement 0.003139 0.000004 NO Predicted change in Energy=-1.966493D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.755011 -1.551309 2.612851 2 9 0 -3.555130 -0.922796 1.741077 3 9 0 -6.938943 -0.985886 -1.489969 4 8 0 -0.783709 0.306612 -1.222673 5 7 0 -2.201627 2.003526 0.786213 6 7 0 1.568821 -1.038627 0.239014 7 7 0 -1.992015 2.743258 -0.322170 8 7 0 -3.826943 3.466147 0.769262 9 7 0 8.686325 0.778080 -1.728807 10 6 0 -1.506236 -0.179983 -0.117872 11 6 0 -0.867409 -1.539197 0.287870 12 6 0 -1.386055 0.832488 1.046526 13 6 0 -2.976195 -0.397423 -0.489848 14 6 0 -0.780380 -2.488632 -0.909699 15 6 0 0.497965 -1.351289 0.898350 16 6 0 -3.934471 -0.763323 0.453370 17 6 0 -3.420481 -0.238023 -1.803055 18 6 0 2.667822 -0.932959 1.067785 19 6 0 -5.269984 -0.967143 0.153604 20 6 0 -4.752325 -0.433573 -2.157585 21 6 0 -3.304658 2.437235 1.415130 22 6 0 2.413655 -1.173173 2.390655 23 6 0 -5.652312 -0.794840 -1.168190 24 6 0 3.972533 -0.574381 0.480456 25 6 0 -2.990459 3.609147 -0.287584 26 6 0 5.155821 -0.656509 1.226452 27 6 0 4.033135 -0.142288 -0.850608 28 6 0 6.372623 -0.307025 0.663029 29 6 0 5.245667 0.208175 -1.425149 30 6 0 6.418945 0.127638 -0.667175 31 6 0 7.679234 0.489201 -1.257420 32 1 0 -1.520316 -1.972698 1.052775 33 1 0 -0.341303 1.141777 1.130237 34 1 0 -1.716347 0.404756 1.993047 35 1 0 -0.119334 -2.067734 -1.667948 36 1 0 -1.769210 -2.646266 -1.346303 37 1 0 -0.381647 -3.454159 -0.591425 38 1 0 -1.021922 1.243163 -1.338903 39 1 0 -2.694630 0.038008 -2.558869 40 1 0 -5.980334 -1.246818 0.921280 41 1 0 -5.094472 -0.310838 -3.177964 42 1 0 -3.673616 1.982326 2.323908 43 1 0 3.092409 -1.142064 3.229964 44 1 0 -3.111571 4.367539 -1.047548 45 1 0 5.132657 -1.007090 2.252529 46 1 0 3.116456 -0.083306 -1.425386 47 1 0 7.286516 -0.373628 1.242390 48 1 0 5.290041 0.544718 -2.454845 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.442109 0.000000 3 F 8.737835 4.679084 0.000000 4 O 4.531090 4.239815 6.295149 0.000000 5 N 4.971434 3.362603 6.046466 2.987579 0.000000 6 N 2.561295 5.340831 8.681832 3.079057 4.875489 7 N 5.882499 4.487791 6.304155 2.864987 1.348945 8 N 7.040453 4.503457 5.882964 4.817856 2.186596 9 N 9.337119 12.836912 15.726335 9.495262 11.241643 10 C 3.801397 2.864512 5.660957 1.406914 2.463462 11 C 2.835124 3.116986 6.350621 2.386579 3.818293 12 C 3.566515 2.875467 6.369839 2.405957 1.450603 13 C 4.987995 2.363939 4.129153 2.416546 2.827162 14 C 3.955295 4.144598 6.365757 2.812713 5.007548 15 C 1.745163 4.161895 7.819539 2.981621 4.307569 16 C 5.222597 1.351858 3.585102 3.725746 3.281613 17 C 6.217691 3.612189 3.610664 2.754277 3.635169 18 C 2.535436 6.259278 9.941572 4.323864 5.693308 19 C 6.533736 2.337254 2.342458 4.862433 4.317393 20 C 7.371373 4.107576 2.352034 4.143892 4.594721 21 C 5.815834 3.385083 5.776277 4.225251 1.341760 22 C 1.715651 6.009246 10.127458 5.046686 5.828076 23 C 7.478122 3.588646 1.339947 4.991940 4.853635 24 C 3.981701 7.640436 11.095594 5.128219 6.697711 25 C 7.005095 4.997282 6.176616 4.080548 2.086460 26 C 4.699989 8.730201 12.400433 6.496447 7.835919 27 C 4.972624 8.056537 11.023018 4.852002 6.793817 28 C 6.075164 10.005081 13.501631 7.426002 8.880967 29 C 6.290248 9.421152 12.243150 6.033578 7.973430 30 C 6.757040 10.314323 13.429449 7.226260 8.941227 31 C 8.190699 11.713055 14.694253 8.464984 10.202991 32 H 2.790792 2.390925 6.066372 3.303863 4.042969 33 H 3.263857 3.868368 7.410889 2.535628 2.078886 34 H 3.212157 2.281887 6.429681 3.349672 2.061070 35 H 4.399593 4.973633 6.907180 2.505430 5.189798 36 H 4.821361 3.961285 5.431726 3.115443 5.133729 37 H 3.896180 4.681811 7.063843 3.834517 5.915786 38 H 5.155863 4.538150 6.324763 0.973336 2.546757 39 H 6.416591 4.489225 4.495008 2.347166 3.910995 40 H 6.951186 2.580440 2.607900 5.832203 4.986141 41 H 8.323987 5.190475 2.589806 4.773582 5.425821 42 H 5.672988 2.965378 5.832521 4.872147 2.128781 43 H 2.451885 6.815764 11.087388 6.078563 6.625215 44 H 7.961265 5.996734 6.595732 4.684094 3.127177 45 H 4.426036 8.703237 12.638444 6.986145 8.062605 46 H 4.902940 7.432449 10.096032 3.924846 6.126013 47 H 6.776847 10.866994 14.498425 8.465683 9.792028 48 H 7.116275 9.899313 12.362111 6.202046 8.292024 6 7 8 9 10 6 N 0.000000 7 N 5.224665 0.000000 8 N 7.049000 2.254053 0.000000 9 N 7.604710 10.948401 13.040242 0.000000 10 C 3.212571 2.970362 4.412136 10.363460 0.000000 11 C 2.487604 4.469486 5.834727 10.035467 1.555696 12 C 3.589490 2.427252 3.601522 10.447884 1.547696 13 C 4.647532 3.295543 4.151663 11.786908 1.531805 14 C 2.990118 5.402399 6.896364 10.047928 2.546315 15 C 1.295845 4.945198 6.475274 8.859199 2.534065 16 C 5.514341 4.082978 4.242613 12.900477 2.561821 17 C 5.450151 3.622371 4.528013 12.149598 2.550989 18 C 1.380518 6.095951 7.850045 6.853536 4.404034 19 C 6.839711 4.973783 4.702708 14.190413 3.854752 20 C 6.787242 4.591331 4.962921 13.499972 3.842112 21 C 6.100464 2.198839 1.322341 12.506831 3.526222 22 C 2.315471 6.489050 7.943378 7.753950 4.758643 23 C 7.361007 5.160588 5.024113 14.435543 4.321014 24 C 2.460010 6.872173 8.788691 5.378646 5.525437 25 C 6.531931 1.322063 1.355389 12.101212 4.072986 26 C 3.740002 8.065246 9.894208 4.822454 6.813024 27 C 2.839638 6.701346 8.799181 4.823950 5.587750 28 C 4.877658 8.957790 10.875626 3.500221 7.918483 29 C 4.224116 7.747725 9.886459 3.500732 6.888239 30 C 5.070016 8.815029 10.871394 2.586726 7.950149 31 C 6.473849 9.974393 12.056606 1.148864 9.280045 32 H 3.328282 4.934898 5.914554 10.930668 2.141131 33 H 3.032658 2.720124 4.205077 9.476523 2.159142 34 H 3.994034 3.302243 3.914636 11.054734 2.200464 35 H 2.746895 5.335137 7.092968 9.254296 2.808886 36 H 4.029911 5.490488 6.787597 11.008663 2.767807 37 H 3.213837 6.408881 7.849341 10.071425 3.494164 38 H 3.795831 2.055507 4.153813 9.727198 1.936704 39 H 5.211939 3.579786 4.910267 11.435159 2.723650 40 H 7.582781 5.776985 5.183844 15.041079 4.715456 41 H 7.523622 5.206563 5.608284 13.899502 4.717703 42 H 6.399693 3.226225 2.154566 13.063034 3.916044 43 H 3.358243 7.318794 8.669953 7.718047 5.768981 44 H 7.265531 2.101873 2.150596 12.350655 4.911349 45 H 4.093430 8.453114 10.123456 5.627292 7.097733 46 H 2.465368 5.941634 8.100980 5.644244 4.805021 47 H 5.843032 9.912313 11.767611 3.480503 8.899455 48 H 4.859150 7.900013 10.101931 3.480853 7.223297 11 12 13 14 15 11 C 0.000000 12 C 2.543510 0.000000 13 C 2.521006 2.530153 0.000000 14 C 1.530743 3.901730 3.061214 0.000000 15 C 1.507395 2.887970 3.860925 2.489328 0.000000 16 C 3.168002 3.064779 1.393498 3.844858 4.493350 17 C 3.547280 3.661283 1.395460 3.582382 4.887859 18 C 3.670648 4.421671 5.879452 4.268567 2.216301 19 C 4.441614 4.372743 2.449505 4.858197 5.828503 20 C 4.721782 4.816742 2.436655 4.642933 6.143816 21 C 4.798219 2.528264 3.431052 6.003413 5.392580 22 C 3.914213 4.501906 6.160322 4.777513 2.434865 23 C 5.056627 5.074851 2.789210 5.164443 6.511999 24 C 4.938927 5.569038 7.018377 5.309150 3.584807 25 C 5.598565 3.473297 4.011698 6.515702 6.179115 26 C 6.159495 6.711604 8.315197 6.569498 4.720804 27 C 5.221381 5.823824 7.023243 5.355254 4.125284 28 C 7.353710 7.851283 9.420069 7.641880 5.971388 29 C 6.584637 7.104835 8.297021 6.622062 5.511012 30 C 7.535344 8.021946 9.411471 7.663809 6.300484 31 C 8.918937 9.359780 10.719769 8.975159 7.720452 32 H 1.095121 2.808405 2.642113 2.159860 2.117416 33 H 2.859019 1.092783 3.454920 4.187362 2.640743 34 H 2.721630 1.089931 2.897495 4.204005 3.030714 35 H 2.159674 4.169441 3.512764 1.090449 2.735002 36 H 2.170108 4.239596 2.692141 1.092362 3.443184 37 H 2.162453 4.697559 4.010689 1.092029 2.723088 38 H 3.226731 2.447758 2.689164 3.764154 3.747871 39 H 3.732323 3.916942 2.133008 3.573237 4.906646 40 H 5.160299 5.044462 3.426019 5.651027 6.479181 41 H 5.602582 5.736363 3.423530 5.338464 6.998158 42 H 4.941798 2.861252 3.750577 6.230288 5.526960 43 H 4.949120 5.359375 7.156776 5.826538 3.494472 44 H 6.458261 4.456359 4.799398 7.242965 7.037063 45 H 6.335915 6.879833 8.581714 6.867217 4.840728 46 H 4.574500 5.217436 6.172058 4.608347 3.723443 47 H 8.291933 8.758229 10.407903 8.612755 6.867213 48 H 7.055451 7.544048 8.548655 6.959792 6.148394 16 17 18 19 20 16 C 0.000000 17 C 2.373095 0.000000 18 C 6.632990 6.766986 0.000000 19 C 1.383834 2.789406 7.990348 0.000000 20 C 2.755850 1.392026 8.106231 2.427810 0.000000 21 C 3.400767 4.186542 6.866540 4.128406 4.806409 22 C 6.649793 7.245609 1.368316 8.005320 8.519669 23 C 2.362505 2.386245 8.616455 1.386724 1.385422 24 C 7.909307 7.744948 1.475060 9.256630 9.116042 25 C 4.534166 4.157197 7.381320 5.131599 4.790059 26 C 9.123731 9.105273 2.508333 10.485461 10.472476 27 C 8.097455 7.514833 2.483842 9.393446 8.886919 28 C 10.319319 10.099070 3.779043 11.672427 11.477645 29 C 9.420593 8.685853 3.763268 10.698259 10.045304 30 C 10.451921 9.911521 4.266834 11.768742 11.284217 31 C 11.805666 11.136887 5.704679 13.107027 12.498218 32 H 2.765867 3.843890 4.315296 3.984929 4.808451 33 H 4.122913 4.470949 3.655580 5.449151 5.722640 34 H 2.941953 4.210419 4.676166 4.230129 5.210346 35 H 4.555957 3.776727 4.066963 5.573019 4.937087 36 H 3.387131 2.955496 5.333901 4.162283 3.801731 37 H 4.577635 4.587601 4.290535 5.534993 5.538918 38 H 3.964993 2.856998 4.913437 5.015881 4.171042 39 H 3.354537 1.083655 6.546090 3.873020 2.148842 40 H 2.153663 3.872017 8.655090 1.082655 3.413032 41 H 3.838871 2.167469 8.869421 3.400131 1.083191 42 H 3.332498 4.693170 7.091584 3.994743 5.204225 43 H 7.565048 8.280477 2.213372 8.912025 9.542929 44 H 5.408851 4.677331 8.122271 5.878805 5.193741 45 H 9.247119 9.497126 2.735786 10.612352 10.839321 46 H 7.328555 6.549666 2.671906 8.579437 7.910531 47 H 11.255441 11.132516 4.655714 12.617583 12.509880 48 H 9.760138 8.769875 4.633409 10.981978 10.094282 21 22 23 24 25 21 C 0.000000 22 C 6.832701 0.000000 23 C 4.757240 8.824304 0.000000 24 C 7.931012 2.537225 9.767511 0.000000 25 C 2.090774 7.697271 5.220731 8.159352 0.000000 26 C 9.010358 3.023538 11.071097 1.401223 9.319334 27 C 8.101278 3.767124 9.712598 1.400753 7.982551 28 C 10.086941 4.405488 12.173348 2.421827 10.193496 29 C 9.281377 4.948613 10.947056 2.421692 8.983008 30 C 10.208756 5.204304 12.116816 2.791921 10.040013 31 C 11.470974 6.618025 13.393538 4.229782 11.158718 32 H 4.771026 4.231464 4.836676 5.696861 5.925781 33 H 3.246667 3.812800 6.102464 4.687920 3.887949 34 H 2.643424 4.439017 5.188860 5.967411 4.134339 35 H 6.320317 4.867086 5.699462 4.856863 6.509664 36 H 5.985407 5.799243 4.305577 6.371606 6.460845 37 H 6.875956 4.680749 5.931656 5.329252 7.535814 38 H 3.771126 5.617070 5.061928 5.617660 3.252428 39 H 4.681996 7.215215 3.372760 7.352794 4.242556 40 H 4.579888 8.521944 2.162815 9.985292 5.829331 41 H 5.643744 9.387497 2.141176 9.780800 5.305417 42 H 1.081179 6.856858 4.880844 8.270348 3.151688 43 H 7.551654 1.079867 9.794614 2.942223 8.482242 44 H 3.134986 8.546862 5.755005 8.771652 1.080450 45 H 9.151661 2.727569 11.316445 2.161797 9.682294 46 H 7.460051 4.030373 8.801348 2.146219 7.226562 47 H 10.959186 5.069769 13.168204 3.406366 11.127422 48 H 9.613905 5.890977 11.098873 3.406494 9.091447 26 27 28 29 30 26 C 0.000000 27 C 2.416408 0.000000 28 C 1.385710 2.791316 0.000000 29 C 2.790472 1.386779 2.428157 0.000000 30 C 2.407528 2.408028 1.400186 1.399140 0.000000 31 C 3.721543 3.722676 2.455470 2.455475 1.437861 32 H 6.806858 6.149316 8.076190 7.528269 8.390560 33 H 5.784589 4.970742 6.884338 6.214165 7.068248 34 H 6.995759 6.437559 8.228427 7.758372 8.563676 35 H 6.180321 4.649557 7.118922 5.832834 6.969240 36 H 7.650768 6.338992 8.706256 7.573806 8.671888 37 H 6.464911 5.525031 7.556340 6.765682 7.686551 38 H 6.953726 5.264172 7.816016 6.353055 7.553947 39 H 8.743031 6.943593 9.628850 8.022631 9.308265 40 H 11.155964 10.228838 12.391345 11.560529 12.575947 41 H 11.161849 9.421156 12.093283 10.500486 11.792162 42 H 9.280453 8.601485 10.436789 9.836496 10.688603 43 H 2.916761 4.305298 4.248087 5.303748 5.278795 44 H 9.937902 8.451280 10.711095 9.342715 10.438016 45 H 1.084563 3.403864 2.134037 3.874913 3.386268 46 H 3.394086 1.083581 3.874810 2.149070 3.394970 47 H 2.149450 3.875390 1.084110 3.408712 2.156474 48 H 3.874649 2.150666 3.408605 1.084207 2.155028 31 32 33 34 35 31 C 0.000000 32 H 9.799473 0.000000 33 H 8.393794 3.331070 0.000000 34 H 9.942314 2.564143 1.782803 0.000000 35 H 8.217306 3.061717 4.263810 4.697503 0.000000 36 H 9.955508 2.504240 4.745676 4.523581 1.777707 37 H 8.998413 2.488912 4.907991 4.832405 1.774791 38 H 8.734141 4.038600 2.563235 3.505288 3.447459 39 H 10.464913 4.297200 4.512866 4.670276 3.443841 40 H 13.940742 4.520615 6.127619 4.696591 6.459824 41 H 12.942029 5.782346 6.577484 6.217970 5.488062 42 H 11.997605 4.679177 3.638087 2.535567 6.706028 43 H 6.620922 5.167914 4.627652 5.200649 5.929730 44 H 11.468523 6.866008 4.777307 5.186089 7.123982 45 H 4.587339 6.828899 5.986770 6.997821 6.639165 46 H 4.601622 5.586657 4.470810 5.939686 3.803568 47 H 2.673527 8.952836 7.777703 9.067574 8.135519 48 H 2.673042 8.063606 6.702338 8.300168 6.058502 36 37 38 39 40 36 H 0.000000 37 H 1.774221 0.000000 38 H 3.960575 4.799324 0.000000 39 H 3.087401 4.627737 2.395552 0.000000 40 H 4.983368 6.205314 5.991184 4.955609 0.000000 41 H 4.457193 6.227468 4.731039 2.502841 4.297047 42 H 6.206535 6.992252 4.581924 5.346054 4.209000 43 H 6.843988 5.658433 6.594814 8.270005 9.362460 44 H 7.147353 8.296957 3.770046 4.604647 6.605081 45 H 7.954512 6.669616 7.472675 9.247065 11.195011 46 H 5.517676 4.928982 4.346627 5.921843 9.466371 47 H 9.688776 8.464826 8.849137 10.688418 13.299431 48 H 7.825871 7.185499 6.447792 8.001409 11.900805 41 42 43 44 45 41 H 0.000000 42 H 6.127645 0.000000 43 H 10.429645 7.507453 0.000000 44 H 5.509790 4.167955 9.334999 0.000000 45 H 11.600396 9.300116 2.266321 10.380002 0.000000 46 H 8.398966 8.026775 4.774289 7.664274 4.294823 47 H 13.146571 11.262535 4.704411 11.655157 2.461861 48 H 10.444758 10.259159 6.323912 9.337105 4.959056 46 47 48 46 H 0.000000 47 H 4.958903 0.000000 48 H 2.485693 4.301025 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2894093 0.0617746 0.0598758 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3108.2518282980 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : TetraHydroFuran, Eps= 7.425700 Eps(inf)= 1.974025 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-44069.chk" B after Tr= -0.000429 -0.000142 0.000225 Rot= 1.000000 0.000005 0.000012 0.000010 Ang= 0.00 deg. ExpMin= 1.17D-01 ExpMax= 2.19D+04 ExpMxC= 3.30D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 1009 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 1009 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= 41359107. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 3478. Iteration 1 A*A^-1 deviation from orthogonality is 3.58D-15 for 2306 2044. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 3478. Iteration 1 A^-1*A deviation from orthogonality is 1.94D-15 for 2820 2479. Error on total polarization charges = 0.00945 SCF Done: E(RM062X) = -1794.87981429 A.U. after 10 cycles NFock= 10 Conv=0.79D-08 -V/T= 2.0070 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000019706 -0.000012527 -0.000005925 2 9 -0.000000058 -0.000003575 -0.000000739 3 9 -0.000001951 0.000001188 -0.000000130 4 8 0.000001902 0.000003793 0.000000746 5 7 0.000013283 0.000013898 0.000019479 6 7 -0.000001679 -0.000003423 0.000004273 7 7 -0.000004190 -0.000002185 0.000002292 8 7 -0.000001871 -0.000000790 0.000003219 9 7 0.020417400 0.005859148 -0.009558662 10 6 0.000003854 -0.000003784 -0.000003832 11 6 0.000003263 -0.000000830 -0.000001653 12 6 0.000000513 -0.000010053 -0.000004594 13 6 -0.000003234 0.000013774 0.000006718 14 6 0.000004687 0.000001553 -0.000001560 15 6 -0.000013857 -0.000012438 0.000019171 16 6 -0.000000235 0.000004016 0.000001044 17 6 0.000001389 -0.000008097 -0.000000913 18 6 -0.000005372 -0.000011177 0.000021769 19 6 -0.000000313 -0.000000880 -0.000000219 20 6 -0.000001010 0.000002131 0.000000694 21 6 -0.000005640 -0.000009951 -0.000004523 22 6 0.000003862 0.000015066 -0.000015396 23 6 0.000001425 0.000000590 0.000000372 24 6 0.000056321 0.000016650 -0.000028437 25 6 -0.000001559 -0.000000597 0.000004328 26 6 -0.000093512 -0.000023453 -0.000001675 27 6 -0.000059822 -0.000017447 0.000068022 28 6 0.000007007 0.000079274 -0.000239129 29 6 0.000211561 -0.000013137 0.000138606 30 6 -0.000510728 -0.000144685 0.000234051 31 6 -0.019979664 -0.005728573 0.009352149 32 1 -0.000010620 0.000000731 -0.000009717 33 1 -0.000000688 0.000000369 -0.000000729 34 1 0.000005107 -0.000004003 0.000001378 35 1 -0.000002753 0.000003413 -0.000003444 36 1 -0.000001142 -0.000001884 -0.000001530 37 1 0.000003224 0.000001697 -0.000004057 38 1 -0.000005667 -0.000001548 -0.000002283 39 1 -0.000000339 0.000003620 0.000001066 40 1 0.000000101 -0.000001028 -0.000000133 41 1 -0.000000602 0.000002698 0.000000549 42 1 0.000002882 -0.000000226 0.000005394 43 1 0.000000343 -0.000003170 -0.000004870 44 1 -0.000000459 0.000001139 0.000005851 45 1 -0.000010229 -0.000007719 0.000003330 46 1 -0.000007782 -0.000001342 0.000004938 47 1 0.000005952 -0.000001625 0.000000920 48 1 0.000000605 0.000005400 -0.000006210 ------------------------------------------------------------------- Cartesian Forces: Max 0.020417400 RMS 0.002716367 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.023292500 RMS 0.001445015 Search for a local minimum. Step number 182 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 63 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Use linear search instead of GDIIS. Skip linear search -- no minimum in search direction. Steepest descent instead of Quadratic search. Steepest descent step scaled to max of 0.05000. Iteration 1 RMS(Cart)= 0.00313715 RMS(Int)= 0.00000013 Iteration 2 RMS(Cart)= 0.00000037 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29788 -0.00001 0.00000 -0.00003 -0.00003 3.29786 R2 3.24211 0.00002 0.00000 0.00005 0.00005 3.24216 R3 2.55464 -0.00000 0.00000 -0.00000 -0.00000 2.55464 R4 2.53213 0.00000 0.00000 0.00000 0.00000 2.53214 R5 2.65868 0.00000 0.00000 0.00000 0.00000 2.65868 R6 1.83934 -0.00000 0.00000 -0.00000 -0.00000 1.83934 R7 2.54914 -0.00000 0.00000 -0.00000 -0.00000 2.54914 R8 2.74124 0.00000 0.00000 0.00001 0.00001 2.74125 R9 2.53556 -0.00000 0.00000 -0.00000 -0.00000 2.53556 R10 2.44879 0.00001 0.00000 0.00003 0.00003 2.44882 R11 2.60880 0.00001 0.00000 0.00002 0.00002 2.60882 R12 2.49834 0.00000 0.00000 0.00000 0.00000 2.49834 R13 2.49886 0.00000 0.00000 0.00000 0.00000 2.49887 R14 2.56131 -0.00000 0.00000 -0.00000 -0.00000 2.56131 R15 2.17104 0.02329 0.00000 0.05000 0.05000 2.22104 R16 2.93984 0.00000 0.00000 0.00000 0.00000 2.93984 R17 2.92472 -0.00000 0.00000 -0.00000 -0.00000 2.92472 R18 2.89469 0.00000 0.00000 0.00000 0.00000 2.89469 R19 2.89268 -0.00000 0.00000 -0.00000 -0.00000 2.89268 R20 2.84856 0.00000 0.00000 0.00001 0.00001 2.84857 R21 2.06948 0.00000 0.00000 0.00000 0.00000 2.06948 R22 2.06506 -0.00000 0.00000 -0.00000 -0.00000 2.06506 R23 2.05967 -0.00000 0.00000 -0.00000 -0.00000 2.05967 R24 2.63333 0.00000 0.00000 0.00000 0.00000 2.63333 R25 2.63704 -0.00000 0.00000 -0.00000 -0.00000 2.63704 R26 2.06065 -0.00000 0.00000 -0.00000 -0.00000 2.06065 R27 2.06427 0.00000 0.00000 0.00000 0.00000 2.06427 R28 2.06364 0.00000 0.00000 0.00000 0.00000 2.06364 R29 2.61507 0.00000 0.00000 0.00000 0.00000 2.61507 R30 2.63055 0.00000 0.00000 0.00000 0.00000 2.63055 R31 2.04781 0.00000 0.00000 0.00000 0.00000 2.04781 R32 2.58574 -0.00001 0.00000 -0.00002 -0.00002 2.58573 R33 2.78746 0.00004 0.00000 0.00010 0.00010 2.78755 R34 2.62053 -0.00000 0.00000 -0.00000 -0.00000 2.62053 R35 2.04592 0.00000 0.00000 0.00000 0.00000 2.04592 R36 2.61807 -0.00000 0.00000 -0.00000 -0.00000 2.61807 R37 2.04693 0.00000 0.00000 0.00000 0.00000 2.04693 R38 2.04313 -0.00000 0.00000 -0.00000 -0.00000 2.04313 R39 2.04065 -0.00000 0.00000 -0.00001 -0.00001 2.04065 R40 2.64793 -0.00007 0.00000 -0.00015 -0.00015 2.64778 R41 2.64704 -0.00007 0.00000 -0.00015 -0.00015 2.64689 R42 2.04175 0.00000 0.00000 0.00000 0.00000 2.04175 R43 2.61861 0.00009 0.00000 0.00019 0.00019 2.61880 R44 2.04953 0.00001 0.00000 0.00002 0.00002 2.04954 R45 2.62063 0.00009 0.00000 0.00019 0.00019 2.62082 R46 2.04767 0.00000 0.00000 0.00001 0.00001 2.04768 R47 2.64597 -0.00017 0.00000 -0.00037 -0.00037 2.64560 R48 2.04867 0.00001 0.00000 0.00001 0.00001 2.04868 R49 2.64399 -0.00018 0.00000 -0.00038 -0.00038 2.64361 R50 2.04885 0.00001 0.00000 0.00001 0.00001 2.04887 R51 2.71716 0.00050 0.00000 0.00107 0.00107 2.71824 A1 1.56070 -0.00000 0.00000 -0.00001 -0.00001 1.56069 A2 1.87640 -0.00000 0.00000 -0.00000 -0.00000 1.87640 A3 2.09761 0.00000 0.00000 0.00000 0.00000 2.09761 A4 1.91306 -0.00000 0.00000 -0.00000 -0.00000 1.91306 A5 2.26403 -0.00000 0.00000 -0.00000 -0.00000 2.26403 A6 1.95075 0.00001 0.00000 0.00003 0.00003 1.95077 A7 1.79293 0.00000 0.00000 0.00000 0.00000 1.79293 A8 1.79177 -0.00000 0.00000 -0.00000 -0.00000 1.79177 A9 1.87140 0.00000 0.00000 0.00000 0.00000 1.87141 A10 1.90144 0.00000 0.00000 0.00000 0.00000 1.90145 A11 1.92968 -0.00000 0.00000 -0.00000 -0.00000 1.92967 A12 1.92139 -0.00000 0.00000 -0.00000 -0.00000 1.92138 A13 1.91067 0.00000 0.00000 0.00000 0.00000 1.91067 A14 1.92845 0.00000 0.00000 0.00000 0.00000 1.92845 A15 1.94036 -0.00000 0.00000 -0.00000 -0.00000 1.94036 A16 1.94836 0.00000 0.00000 0.00000 0.00000 1.94837 A17 1.85793 -0.00000 0.00000 -0.00000 -0.00000 1.85792 A18 1.92055 0.00000 0.00000 0.00000 0.00000 1.92055 A19 1.91221 -0.00000 0.00000 -0.00000 -0.00000 1.91220 A20 1.88231 -0.00000 0.00000 -0.00000 -0.00000 1.88231 A21 1.92777 0.00000 0.00000 0.00000 0.00000 1.92777 A22 1.89946 0.00000 0.00000 0.00000 0.00000 1.89946 A23 1.87787 -0.00000 0.00000 -0.00000 -0.00000 1.87787 A24 1.89338 -0.00000 0.00000 -0.00000 -0.00000 1.89338 A25 1.95314 -0.00000 0.00000 -0.00000 -0.00000 1.95314 A26 1.91162 -0.00000 0.00000 -0.00000 -0.00000 1.91162 A27 2.13272 0.00000 0.00000 0.00000 0.00000 2.13273 A28 2.11511 -0.00000 0.00000 -0.00000 -0.00000 2.11511 A29 2.03535 -0.00000 0.00000 -0.00000 -0.00000 2.03535 A30 1.91672 -0.00000 0.00000 -0.00000 -0.00000 1.91672 A31 1.92915 0.00000 0.00000 0.00000 0.00000 1.92915 A32 1.91892 -0.00000 0.00000 -0.00000 -0.00000 1.91892 A33 1.90343 -0.00000 0.00000 -0.00000 -0.00000 1.90343 A34 1.89926 0.00000 0.00000 0.00000 0.00000 1.89926 A35 1.89592 -0.00000 0.00000 -0.00000 -0.00000 1.89592 A36 1.98866 -0.00000 0.00000 -0.00001 -0.00001 1.98865 A37 2.11414 0.00000 0.00000 0.00000 0.00000 2.11414 A38 2.18039 0.00000 0.00000 0.00001 0.00001 2.18040 A39 2.07460 0.00000 0.00000 0.00000 0.00000 2.07460 A40 2.04854 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2.10988 A59 2.25184 -0.00001 0.00000 -0.00002 -0.00002 2.25183 A60 2.06681 0.00000 0.00000 0.00000 0.00000 2.06681 A61 2.08225 0.00000 0.00000 0.00000 0.00000 2.08225 A62 2.13413 -0.00000 0.00000 -0.00000 -0.00000 2.13413 A63 2.11848 0.00002 0.00000 0.00004 0.00004 2.11852 A64 2.08474 0.00003 0.00000 0.00007 0.00007 2.08481 A65 2.07996 -0.00005 0.00000 -0.00011 -0.00011 2.07985 A66 2.00136 -0.00000 0.00000 -0.00000 -0.00000 2.00136 A67 2.12466 0.00000 0.00000 0.00000 0.00000 2.12467 A68 2.15715 -0.00000 0.00000 -0.00000 -0.00000 2.15715 A69 2.10631 -0.00001 0.00000 -0.00001 -0.00001 2.10630 A70 2.09970 -0.00001 0.00000 -0.00002 -0.00002 2.09969 A71 2.07710 0.00001 0.00000 0.00003 0.00003 2.07713 A72 2.10537 -0.00001 0.00000 -0.00001 -0.00001 2.10535 A73 2.07629 -0.00001 0.00000 -0.00001 -0.00001 2.07628 A74 2.10152 0.00001 0.00000 0.00003 0.00003 2.10155 A75 2.08704 0.00005 0.00000 0.00011 0.00011 2.08715 A76 2.10302 -0.00003 0.00000 -0.00005 -0.00005 2.10297 A77 2.09311 -0.00003 0.00000 -0.00006 -0.00006 2.09305 A78 2.08773 0.00005 0.00000 0.00011 0.00011 2.08784 A79 2.10331 -0.00003 0.00000 -0.00005 -0.00005 2.10325 A80 2.09215 -0.00003 0.00000 -0.00006 -0.00006 2.09209 A81 2.09994 -0.00004 0.00000 -0.00009 -0.00009 2.09985 A82 2.09098 0.00002 0.00000 0.00005 0.00005 2.09103 A83 2.09226 0.00002 0.00000 0.00004 0.00004 2.09230 A84 3.14138 0.00000 0.00000 0.00000 0.00000 3.14138 A85 3.14155 0.00000 0.00000 0.00000 0.00000 3.14155 D1 0.00634 0.00000 0.00000 0.00000 0.00000 0.00634 D2 -3.13705 0.00000 0.00000 0.00000 0.00000 -3.13705 D3 -0.00627 -0.00000 0.00000 -0.00000 -0.00000 -0.00627 D4 3.12703 -0.00000 0.00000 -0.00000 -0.00000 3.12703 D5 -2.89452 -0.00000 0.00000 -0.00001 -0.00001 -2.89453 D6 -0.81556 -0.00001 0.00000 -0.00001 -0.00001 -0.81557 D7 1.30686 -0.00000 0.00000 -0.00001 -0.00001 1.30685 D8 3.02934 -0.00000 0.00000 -0.00001 -0.00001 3.02933 D9 0.01426 0.00000 0.00000 0.00000 0.00000 0.01427 D10 -1.02120 0.00000 0.00000 0.00001 0.00001 -1.02119 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1.25946 D48 -3.04159 0.00000 0.00000 0.00001 0.00001 -3.04158 D49 0.10152 0.00001 0.00000 0.00001 0.00001 0.10153 D50 1.18369 0.00000 0.00000 0.00001 0.00001 1.18369 D51 -1.95639 0.00000 0.00000 0.00001 0.00001 -1.95638 D52 -0.93518 0.00000 0.00000 0.00001 0.00001 -0.93518 D53 2.20792 0.00001 0.00000 0.00001 0.00001 2.20794 D54 1.10738 -0.00000 0.00000 -0.00000 -0.00000 1.10738 D55 -0.99352 -0.00000 0.00000 -0.00000 -0.00000 -0.99352 D56 -3.08650 -0.00000 0.00000 -0.00000 -0.00000 -3.08651 D57 -1.06036 -0.00000 0.00000 -0.00000 -0.00000 -1.06037 D58 3.12192 -0.00000 0.00000 -0.00001 -0.00001 3.12192 D59 1.02894 -0.00000 0.00000 -0.00001 -0.00001 1.02893 D60 -3.12707 -0.00000 0.00000 -0.00001 -0.00001 -3.12708 D61 1.05521 -0.00000 0.00000 -0.00001 -0.00001 1.05521 D62 -1.03777 -0.00000 0.00000 -0.00001 -0.00001 -1.03778 D63 1.85912 0.00000 0.00000 0.00001 0.00001 1.85913 D64 -1.28448 0.00001 0.00000 0.00001 0.00001 -1.28447 D65 -2.26096 0.00000 0.00000 0.00001 0.00001 -2.26095 D66 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0.00000 0.00000 -0.00739 D85 0.00530 0.00000 0.00000 0.00000 0.00000 0.00530 D86 -3.12713 0.00000 0.00000 0.00000 0.00000 -3.12713 D87 3.13932 -0.00000 0.00000 -0.00000 -0.00000 3.13932 D88 0.00688 -0.00000 0.00000 -0.00000 -0.00000 0.00688 D89 -2.96442 0.00001 0.00000 0.00003 0.00003 -2.96440 D90 0.17725 0.00001 0.00000 0.00003 0.00003 0.17728 D91 0.18503 0.00001 0.00000 0.00003 0.00003 0.18506 D92 -2.95649 0.00001 0.00000 0.00003 0.00003 -2.95645 D93 3.14090 -0.00000 0.00000 -0.00000 -0.00000 3.14090 D94 -0.00130 0.00000 0.00000 0.00000 0.00000 -0.00130 D95 -0.00253 0.00000 0.00000 0.00000 0.00000 -0.00253 D96 3.13845 0.00000 0.00000 0.00000 0.00000 3.13845 D97 3.14016 -0.00000 0.00000 -0.00000 -0.00000 3.14016 D98 -0.00081 -0.00000 0.00000 -0.00000 -0.00000 -0.00081 D99 -0.00172 -0.00000 0.00000 -0.00000 -0.00000 -0.00172 D100 3.14049 -0.00000 0.00000 -0.00000 -0.00000 3.14049 D101 -3.13360 0.00000 0.00000 0.00000 0.00000 -3.13360 D102 0.02087 0.00000 0.00000 0.00000 0.00000 0.02087 D103 0.00792 0.00000 0.00000 0.00000 0.00000 0.00792 D104 -3.12080 0.00000 0.00000 0.00000 0.00000 -3.12080 D105 3.13520 -0.00000 0.00000 -0.00000 -0.00000 3.13520 D106 -0.00371 -0.00000 0.00000 -0.00000 -0.00000 -0.00371 D107 -0.00632 -0.00000 0.00000 -0.00000 -0.00000 -0.00632 D108 3.13796 -0.00000 0.00000 -0.00000 -0.00000 3.13796 D109 -0.00424 -0.00000 0.00000 -0.00000 -0.00000 -0.00424 D110 -3.13944 0.00000 0.00000 0.00000 0.00000 -3.13944 D111 3.12464 -0.00000 0.00000 -0.00000 -0.00000 3.12464 D112 -0.01056 -0.00000 0.00000 -0.00000 -0.00000 -0.01056 D113 0.00108 0.00000 0.00000 0.00000 0.00000 0.00108 D114 -3.13894 0.00000 0.00000 0.00000 0.00000 -3.13893 D115 3.13995 -0.00000 0.00000 -0.00000 -0.00000 3.13995 D116 -0.00007 -0.00000 0.00000 -0.00000 -0.00000 -0.00007 D117 -0.00111 -0.00000 0.00000 -0.00000 -0.00000 -0.00111 D118 -3.13965 0.00000 0.00000 0.00000 0.00000 -3.13965 D119 3.13413 -0.00000 0.00000 -0.00000 -0.00000 3.13413 D120 -0.00441 -0.00000 0.00000 -0.00000 -0.00000 -0.00441 D121 0.00268 0.00000 0.00000 0.00000 0.00000 0.00268 D122 3.14122 -0.00000 0.00000 -0.00000 -0.00000 3.14122 D123 -3.14048 0.00000 0.00000 0.00000 0.00000 -3.14048 D124 -0.00194 -0.00000 0.00000 -0.00000 -0.00000 -0.00194 Item Value Threshold Converged? Maximum Force 0.023293 0.000002 NO RMS Force 0.001445 0.000001 NO Maximum Displacement 0.044397 0.000006 NO RMS Displacement 0.003137 0.000004 NO Predicted change in Energy=-7.324501D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.754213 -1.551508 2.613140 2 9 0 -3.555834 -0.922740 1.741108 3 9 0 -6.939456 -0.985716 -1.490141 4 8 0 -0.784170 0.306461 -1.222511 5 7 0 -2.202105 2.003478 0.786288 6 7 0 1.568227 -1.038860 0.239372 7 7 0 -1.992412 2.743185 -0.322096 8 7 0 -3.827357 3.466173 0.769241 9 7 0 8.709819 0.784371 -1.739028 10 6 0 -1.506781 -0.180080 -0.117739 11 6 0 -0.868049 -1.539322 0.288061 12 6 0 -1.386605 0.832399 1.046652 13 6 0 -2.976732 -0.397447 -0.489794 14 6 0 -0.780989 -2.488772 -0.909494 15 6 0 0.497294 -1.351478 0.898635 16 6 0 -3.935085 -0.763273 0.453375 17 6 0 -3.420932 -0.238055 -1.803030 18 6 0 2.667201 -0.933234 1.068205 19 6 0 -5.270592 -0.967026 0.153533 20 6 0 -4.752765 -0.433541 -2.157637 21 6 0 -3.305147 2.437246 1.415146 22 6 0 2.412911 -1.173439 2.391044 23 6 0 -5.652832 -0.794734 -1.168288 24 6 0 3.972016 -0.574700 0.480954 25 6 0 -2.990819 3.609120 -0.287569 26 6 0 5.155211 -0.656888 1.226938 27 6 0 4.032821 -0.142588 -0.850014 28 6 0 6.372122 -0.307411 0.663499 29 6 0 5.245551 0.207827 -1.424406 30 6 0 6.418629 0.127234 -0.666498 31 6 0 7.679482 0.488885 -1.256869 32 1 0 -1.521031 -1.972783 1.052925 33 1 0 -0.341841 1.141633 1.130408 34 1 0 -1.716963 0.404695 1.993161 35 1 0 -0.119874 -2.067913 -1.667703 36 1 0 -1.769798 -2.646365 -1.346163 37 1 0 -0.382323 -3.454315 -0.591184 38 1 0 -1.022334 1.243020 -1.338770 39 1 0 -2.695020 0.037918 -2.558807 40 1 0 -5.981004 -1.246644 0.921173 41 1 0 -5.094844 -0.310812 -3.178040 42 1 0 -3.674165 1.982367 2.323915 43 1 0 3.091605 -1.142361 3.230398 44 1 0 -3.111862 4.367507 -1.047549 45 1 0 5.131987 -1.007496 2.253012 46 1 0 3.116212 -0.083523 -1.424901 47 1 0 7.285979 -0.374080 1.242922 48 1 0 5.290041 0.544401 -2.454095 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.442104 0.000000 3 F 8.737825 4.679085 0.000000 4 O 4.531103 4.239822 6.295149 0.000000 5 N 4.971432 3.362591 6.046479 2.987587 0.000000 6 N 2.561289 5.340851 8.681861 3.079085 4.875484 7 N 5.882512 4.487773 6.304148 2.864999 1.348945 8 N 7.040446 4.503422 5.882966 4.817867 2.186598 9 N 9.364261 12.863585 15.751031 9.520032 11.266478 10 C 3.801396 2.864519 5.660962 1.406915 2.463466 11 C 2.835115 3.117002 6.350627 2.386583 3.818294 12 C 3.566511 2.875471 6.369852 2.405959 1.450606 13 C 4.987986 2.363941 4.129157 2.416545 2.827167 14 C 3.955283 4.144624 6.365771 2.812707 5.007550 15 C 1.745150 4.161902 7.819545 2.981639 4.307565 16 C 5.222587 1.351857 3.585105 3.725747 3.281610 17 C 6.217681 3.612189 3.610666 2.754272 3.635186 18 C 2.535471 6.259319 9.941617 4.323908 5.693321 19 C 6.533725 2.337254 2.342460 4.862433 4.317394 20 C 7.371362 4.107575 2.352035 4.143888 4.594738 21 C 5.815819 3.385055 5.776294 4.225257 1.341759 22 C 1.715676 6.009258 10.127468 5.046703 5.828072 23 C 7.478110 3.588645 1.339949 4.991938 4.853646 24 C 3.981788 7.640526 11.095691 5.128307 6.697761 25 C 7.005102 4.997252 6.176604 4.080560 2.086461 26 C 4.700074 8.730255 12.400469 6.496467 7.835932 27 C 4.972702 8.056689 11.023226 4.852196 6.793923 28 C 6.075342 10.005207 13.501718 7.426061 8.881028 29 C 6.290402 9.421413 12.243499 6.033906 7.973651 30 C 6.757205 10.314500 13.429650 7.226450 8.941361 31 C 8.191430 11.713790 14.694973 8.465687 10.203639 32 H 2.790784 2.390943 6.066368 3.303865 4.042970 33 H 3.263869 3.868377 7.410899 2.535625 2.078889 34 H 3.212135 2.281898 6.429702 3.349672 2.061072 35 H 4.399582 4.973654 6.907198 2.505422 5.189797 36 H 4.821351 3.961319 5.431745 3.115435 5.133739 37 H 3.896162 4.681840 7.063858 3.834513 5.915787 38 H 5.155880 4.538148 6.324754 0.973335 2.546768 39 H 6.416582 4.489225 4.495010 2.347158 3.911016 40 H 6.951176 2.580438 2.607901 5.832204 4.986137 41 H 8.323975 5.190474 2.589806 4.773576 5.425842 42 H 5.672958 2.965352 5.832552 4.872152 2.128780 43 H 2.451900 6.815765 11.087390 6.078578 6.625205 44 H 7.961276 5.996702 6.595708 4.684106 3.127179 45 H 4.426121 8.703301 12.638489 6.986176 8.062639 46 H 4.903040 7.432637 10.096270 3.925051 6.126126 47 H 6.777006 10.867112 14.498509 8.465743 9.792091 48 H 7.116421 9.899582 12.362487 6.202375 8.292240 6 7 8 9 10 6 N 0.000000 7 N 5.224678 0.000000 8 N 7.049001 2.254052 0.000000 9 N 7.631551 10.971891 13.063853 0.000000 10 C 3.212586 2.970366 4.412139 10.389305 0.000000 11 C 2.487625 4.469491 5.834725 10.062018 1.555696 12 C 3.589477 2.427257 3.601526 10.473782 1.547695 13 C 4.647553 3.295539 4.151662 11.812398 1.531806 14 C 2.990144 5.402403 6.896367 10.073581 2.546313 15 C 1.295860 4.945209 6.475270 8.886207 2.534069 16 C 5.514362 4.082963 4.242593 12.926540 2.561825 17 C 5.450175 3.622379 4.528031 12.173930 2.550989 18 C 1.380530 6.095981 7.850060 6.880694 4.404070 19 C 6.839735 4.973767 4.702689 14.216226 3.854756 20 C 6.787268 4.591334 4.962939 13.524042 3.842114 21 C 6.100453 2.198837 1.322343 12.531569 3.526223 22 C 2.315446 6.489063 7.943374 7.780846 4.758649 23 C 7.361033 5.160580 5.024113 14.460466 4.321018 24 C 2.460082 6.872237 8.788742 5.405754 5.525520 25 C 6.531943 1.322063 1.355388 12.123979 4.072990 26 C 3.740006 8.065266 9.894223 4.848651 6.813050 27 C 2.839769 6.701479 8.799292 4.850145 5.587918 28 C 4.877736 8.957844 10.875684 3.525472 7.918564 29 C 4.224346 7.747982 9.886686 3.525981 6.888530 30 C 5.070185 8.815181 10.871527 2.613752 7.950327 31 C 6.474579 9.975029 12.057227 1.175323 9.280763 32 H 3.328302 4.934900 5.914546 10.957517 2.141130 33 H 3.032632 2.720132 4.205086 9.502308 2.159139 34 H 3.994008 3.302246 3.914639 11.081118 2.200463 35 H 2.746921 5.335140 7.092971 9.279229 2.808882 36 H 4.029939 5.490493 6.787606 11.033887 2.767809 37 H 3.213860 6.408884 7.849342 10.097082 3.494162 38 H 3.795855 2.055522 4.153826 9.751173 1.936704 39 H 5.211961 3.579805 4.910297 11.458603 2.723646 40 H 7.582804 5.776965 5.183814 15.067249 4.715461 41 H 7.523648 5.206572 5.608312 13.922604 4.717704 42 H 6.399672 3.226222 2.154567 13.088382 3.916044 43 H 3.358218 7.318805 8.669943 7.744148 5.768983 44 H 7.265549 2.101874 2.150595 12.372112 4.911352 45 H 4.093423 8.453156 10.123494 5.652261 7.097768 46 H 2.465508 5.941758 8.101095 5.669247 4.805212 47 H 5.843093 9.912375 11.767675 3.501622 8.899532 48 H 4.859360 7.900265 10.102158 3.501969 7.223588 11 12 13 14 15 11 C 0.000000 12 C 2.543506 0.000000 13 C 2.521007 2.530156 0.000000 14 C 1.530742 3.901725 3.061221 0.000000 15 C 1.507398 2.887959 3.860929 2.489333 0.000000 16 C 3.168010 3.064784 1.393499 3.844877 4.493354 17 C 3.547276 3.661290 1.395460 3.582378 4.887863 18 C 3.670690 4.421682 5.879491 4.268608 2.216343 19 C 4.441622 4.372751 2.449507 4.858217 5.828507 20 C 4.721780 4.816752 2.436657 4.642934 6.143820 21 C 4.798214 2.528265 3.431055 6.003414 5.392566 22 C 3.914219 4.501899 6.160328 4.777515 2.434865 23 C 5.056630 5.074861 2.789212 5.164455 6.512004 24 C 4.939022 5.569090 7.018466 5.309244 3.584903 25 C 5.598567 3.473302 4.011692 6.515706 6.179122 26 C 6.159533 6.711620 8.315226 6.569522 4.720850 27 C 5.221553 5.823927 7.023428 5.355455 4.125426 28 C 7.353818 7.851358 9.420152 7.641966 5.971513 29 C 6.584921 7.105048 8.297336 6.622384 5.511251 30 C 7.535534 8.022083 9.411659 7.664010 6.300669 31 C 8.919682 9.360457 10.720489 8.975895 7.721201 32 H 1.095121 2.808408 2.642107 2.159860 2.117419 33 H 2.859015 1.092782 3.454920 4.187350 2.640733 34 H 2.721621 1.089930 2.897502 4.203999 3.030688 35 H 2.159673 4.169430 3.512772 1.090449 2.735008 36 H 2.170111 4.239599 2.692153 1.092363 3.443190 37 H 2.162452 4.697553 4.010695 1.092029 2.723088 38 H 3.226734 2.447762 2.689157 3.764147 3.747889 39 H 3.732314 3.916948 2.133007 3.573222 4.906648 40 H 5.160310 5.044469 3.426020 5.651051 6.479186 41 H 5.602578 5.736374 3.423532 5.338460 6.998162 42 H 4.941789 2.861251 3.750585 6.230288 5.526936 43 H 4.949120 5.359365 7.156776 5.826536 3.494467 44 H 6.458264 4.456363 4.799389 7.242968 7.037075 45 H 6.335953 6.879866 8.581752 6.867234 4.840768 46 H 4.574705 5.217551 6.172272 4.608584 3.723608 47 H 8.292029 8.758301 10.407982 8.612828 6.867320 48 H 7.055735 7.544254 8.548982 6.960126 6.148624 16 17 18 19 20 16 C 0.000000 17 C 2.373094 0.000000 18 C 6.633030 6.767025 0.000000 19 C 1.383835 2.789405 7.990390 0.000000 20 C 2.755850 1.392027 8.106272 2.427809 0.000000 21 C 3.400757 4.186562 6.866545 4.128403 4.806433 22 C 6.649801 7.245614 1.368308 8.005328 8.519675 23 C 2.362506 2.386246 8.616498 1.386724 1.385422 24 C 7.909398 7.745036 1.475111 9.256723 9.116133 25 C 4.534144 4.157207 7.381347 5.131574 4.790064 26 C 9.123772 9.105293 2.508338 10.485503 10.472499 27 C 8.097630 7.515038 2.483868 9.393631 8.887129 28 C 10.319423 10.099133 3.779137 11.672530 11.477710 29 C 9.420891 8.686201 3.763378 10.698572 10.045661 30 C 10.452106 9.911715 4.266966 11.768932 11.284414 31 C 11.806397 11.137591 5.705379 13.107759 12.498921 32 H 2.765869 3.843877 4.315343 3.984930 4.808439 33 H 4.122917 4.470951 3.655582 5.449158 5.722645 34 H 2.941965 4.210429 4.676162 4.230146 5.210361 35 H 4.555974 3.776728 4.066999 5.573038 4.937093 36 H 3.387158 2.955491 5.333943 4.162310 3.801733 37 H 4.577655 4.587597 4.290574 5.535014 5.538918 38 H 3.964987 2.856990 4.913479 5.015872 4.171033 39 H 3.354536 1.083655 6.546126 3.873019 2.148843 40 H 2.153663 3.872016 8.655132 1.082655 3.413031 41 H 3.838872 2.167470 8.869461 3.400130 1.083191 42 H 3.332497 4.693195 7.091577 3.994754 5.204258 43 H 7.565047 8.280478 2.213354 8.912025 9.542929 44 H 5.408824 4.677336 8.122305 5.878772 5.193738 45 H 9.247169 9.497154 2.735772 10.612403 10.839353 46 H 7.328763 6.549894 2.671927 8.579657 7.910765 47 H 11.255539 11.132577 4.655780 12.617680 12.509944 48 H 9.760448 8.770244 4.633496 10.982309 10.094663 21 22 23 24 25 21 C 0.000000 22 C 6.832686 0.000000 23 C 4.757253 8.824312 0.000000 24 C 7.931054 2.537270 9.767605 0.000000 25 C 2.090773 7.697281 5.220719 8.159414 0.000000 26 C 9.010369 3.023604 11.071130 1.401142 9.319354 27 C 8.101374 3.767123 9.712800 1.400676 7.982679 28 C 10.087004 4.405652 12.173432 2.421833 10.193547 29 C 9.281583 4.948677 10.947396 2.421701 8.983261 30 C 10.208879 5.204430 12.117013 2.792002 10.040160 31 C 11.471610 6.618713 13.394257 4.230431 11.159334 32 H 4.771019 4.231478 4.836670 5.696959 5.925777 33 H 3.246670 3.812797 6.102471 4.687958 3.887960 34 H 2.643424 4.438995 5.188878 5.967451 4.134342 35 H 6.320315 4.867085 5.699476 4.856951 6.509670 36 H 5.985417 5.799248 4.305593 6.371701 6.460851 37 H 6.875954 4.680749 5.931668 5.329346 7.535817 38 H 3.771136 5.617089 5.061919 5.617742 3.252443 39 H 4.682022 7.215218 3.372760 7.352877 4.242582 40 H 4.579876 8.521954 2.162815 9.985385 5.829297 41 H 5.643775 9.387502 2.141176 9.780890 5.305432 42 H 1.081179 6.856829 4.880870 8.270379 3.151687 43 H 7.551632 1.079865 9.794614 2.942246 8.482248 44 H 3.134986 8.546878 5.754984 8.771719 1.080450 45 H 9.151693 2.727629 11.316487 2.161721 9.682338 46 H 7.460160 4.030382 8.801580 2.146144 7.226683 47 H 10.959250 5.069907 13.168285 3.406347 11.127482 48 H 9.614111 5.891029 11.099237 3.406477 9.091698 26 27 28 29 30 26 C 0.000000 27 C 2.416194 0.000000 28 C 1.385810 2.791096 0.000000 29 C 2.790254 1.386878 2.427753 0.000000 30 C 2.407524 2.408020 1.399990 1.398940 0.000000 31 C 3.722101 3.723228 2.455828 2.455826 1.438429 32 H 6.806913 6.149477 8.076322 7.528536 8.390750 33 H 5.784599 4.970812 6.884405 6.214340 7.068369 34 H 6.995773 6.437638 8.228511 7.758552 8.563798 35 H 6.180329 4.649771 7.118981 5.833179 6.969441 36 H 7.650792 6.339200 8.706337 7.574144 8.672089 37 H 6.464941 5.525218 7.556439 6.765982 7.686749 38 H 6.953745 5.264350 7.816067 6.353372 7.554129 39 H 8.743040 6.943803 9.628892 8.022992 9.308459 40 H 11.156012 10.229015 12.391460 11.560829 12.576134 41 H 11.161865 9.421373 12.093335 10.500856 11.792361 42 H 9.280458 8.601563 10.436855 9.836678 10.688713 43 H 2.916849 4.305252 4.248282 5.303744 5.278898 44 H 9.937924 8.451418 10.711139 9.342981 10.438169 45 H 1.084571 3.403675 2.134152 3.874702 3.386237 46 H 3.393894 1.083585 3.874596 2.149179 3.394930 47 H 2.149514 3.875178 1.084117 3.408314 2.156269 48 H 3.874439 2.150728 3.408207 1.084214 2.154818 31 32 33 34 35 31 C 0.000000 32 H 9.800224 0.000000 33 H 8.394451 3.331078 0.000000 34 H 9.942986 2.564144 1.782802 0.000000 35 H 8.218026 3.061717 4.263788 4.697490 0.000000 36 H 9.956237 2.504241 4.745671 4.523587 1.777708 37 H 8.999148 2.488913 4.907979 4.832397 1.774791 38 H 8.734817 4.038600 2.563239 3.505291 3.447450 39 H 10.465596 4.297183 4.512864 4.670282 3.443830 40 H 13.941478 4.520620 6.127627 4.696608 6.459846 41 H 12.942713 5.782331 6.577488 6.217986 5.488064 42 H 11.998241 4.679168 3.638086 2.535564 6.706025 43 H 6.621567 5.167920 4.627649 5.200621 5.929726 44 H 11.469116 6.866004 4.777319 5.186091 7.123989 45 H 4.587827 6.828955 5.986801 6.997851 6.639167 46 H 4.602100 5.586854 4.470877 5.939788 3.803815 47 H 2.673669 8.952954 7.777769 9.067653 8.135569 48 H 2.673174 8.063876 6.702496 8.300344 6.058860 36 37 38 39 40 36 H 0.000000 37 H 1.774222 0.000000 38 H 3.960565 4.799318 0.000000 39 H 3.087380 4.627721 2.395545 0.000000 40 H 4.983401 6.205342 5.991175 4.955609 0.000000 41 H 4.457186 6.227462 4.731030 2.502842 4.297046 42 H 6.206548 6.992248 4.581932 5.346081 4.209003 43 H 6.843989 5.658427 6.594834 8.270005 9.362459 44 H 7.147356 8.296960 3.770060 4.604671 6.605038 45 H 7.954532 6.669632 7.472709 9.247082 11.195068 46 H 5.517921 4.929206 4.346803 5.922069 9.466586 47 H 9.688847 8.464908 8.849193 10.688462 13.299539 48 H 7.826227 7.185812 6.448108 8.001793 11.901124 41 42 43 44 45 41 H 0.000000 42 H 6.127683 0.000000 43 H 10.429645 7.507415 0.000000 44 H 5.509798 4.167955 9.335013 0.000000 45 H 11.600420 9.300140 2.266414 10.380048 0.000000 46 H 8.399202 8.026876 4.774259 7.664396 4.294661 47 H 13.146623 11.262600 4.704583 11.655214 2.461947 48 H 10.445158 10.259342 6.323903 9.337370 4.958853 46 47 48 46 H 0.000000 47 H 4.958696 0.000000 48 H 2.485772 4.300617 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2892640 0.0617275 0.0598282 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3107.3762151257 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : TetraHydroFuran, Eps= 7.425700 Eps(inf)= 1.974025 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-44069.chk" B after Tr= 0.000428 0.000146 -0.000220 Rot= 1.000000 -0.000006 -0.000012 -0.000010 Ang= -0.00 deg. ExpMin= 1.17D-01 ExpMax= 2.19D+04 ExpMxC= 3.30D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 1009 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 1009 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= 41403675. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 2994. Iteration 1 A*A^-1 deviation from orthogonality is 3.77D-15 for 3684 241. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 3480. Iteration 1 A^-1*A deviation from orthogonality is 1.98D-15 for 3372 2811. Error on total polarization charges = 0.00946 SCF Done: E(RM062X) = -1794.87932458 A.U. after 10 cycles NFock= 10 Conv=0.84D-08 -V/T= 2.0070 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000038703 0.000000871 0.000002578 2 9 0.000002209 -0.000003737 -0.000000268 3 9 0.000002749 0.000001766 0.000001120 4 8 0.000005256 -0.000001960 0.000005652 5 7 0.000015485 0.000010723 0.000020300 6 7 0.000003138 0.000007370 -0.000011936 7 7 -0.000002066 -0.000002585 -0.000000580 8 7 0.000000370 -0.000004663 0.000005493 9 7 -0.035992452 -0.010318810 0.016844301 10 6 0.000002239 0.000003167 -0.000005901 11 6 -0.000000489 -0.000001571 -0.000004032 12 6 -0.000002759 -0.000006231 -0.000005677 13 6 -0.000004122 0.000010232 0.000008318 14 6 0.000009388 -0.000001969 -0.000002119 15 6 0.000018384 -0.000002341 -0.000015240 16 6 -0.000002269 0.000004084 0.000000419 17 6 0.000001677 -0.000007864 -0.000002391 18 6 0.000014234 -0.000001046 -0.000043920 19 6 0.000000894 -0.000000652 0.000000348 20 6 0.000000553 0.000002720 0.000000327 21 6 -0.000009553 -0.000007567 -0.000002790 22 6 -0.000012795 0.000001256 0.000027982 23 6 -0.000002605 0.000000002 -0.000000219 24 6 -0.000100408 -0.000023181 0.000046589 25 6 -0.000000124 -0.000001232 0.000003602 26 6 0.000168627 0.000017540 -0.000007791 27 6 0.000101701 0.000058372 -0.000114374 28 6 -0.000012536 -0.000136237 0.000418620 29 6 -0.000373767 0.000029009 -0.000246229 30 6 0.000899950 0.000257172 -0.000415200 31 6 0.035218912 0.010102424 -0.016484071 32 1 -0.000009129 0.000000916 -0.000009087 33 1 -0.000000088 0.000002765 -0.000000850 34 1 0.000003478 -0.000003731 0.000002187 35 1 -0.000003200 0.000003740 -0.000004099 36 1 0.000000323 -0.000000020 0.000001186 37 1 0.000002693 0.000001537 -0.000004810 38 1 -0.000006465 0.000001416 -0.000002594 39 1 -0.000001003 0.000003485 0.000000519 40 1 0.000000276 -0.000000997 -0.000000069 41 1 -0.000000258 0.000002782 0.000000726 42 1 0.000002471 -0.000000119 0.000005575 43 1 0.000001992 -0.000004791 0.000003148 44 1 -0.000000325 0.000000995 0.000005820 45 1 0.000019652 0.000002159 -0.000013154 46 1 0.000013141 0.000005711 -0.000010977 47 1 -0.000009459 -0.000001354 -0.000006975 48 1 -0.000002621 0.000000445 0.000010543 ------------------------------------------------------------------- Cartesian Forces: Max 0.035992452 RMS 0.004788108 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.041057434 RMS 0.002547108 Search for a local minimum. Step number 183 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 63 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Use linear search instead of GDIIS. Skip linear search -- no minimum in search direction. Steepest descent instead of Quadratic search. Steepest descent step scaled to max of 0.05000. Iteration 1 RMS(Cart)= 0.00313882 RMS(Int)= 0.00000014 Iteration 2 RMS(Cart)= 0.00000028 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29786 0.00002 0.00000 0.00002 0.00002 3.29788 R2 3.24216 -0.00004 0.00000 -0.00005 -0.00005 3.24211 R3 2.55464 0.00000 0.00000 0.00000 0.00000 2.55464 R4 2.53214 -0.00000 0.00000 -0.00000 -0.00000 2.53213 R5 2.65868 -0.00000 0.00000 -0.00000 -0.00000 2.65868 R6 1.83934 0.00000 0.00000 0.00000 0.00000 1.83934 R7 2.54914 0.00000 0.00000 0.00000 0.00000 2.54914 R8 2.74125 -0.00000 0.00000 -0.00001 -0.00001 2.74124 R9 2.53556 0.00000 0.00000 0.00000 0.00000 2.53556 R10 2.44882 -0.00002 0.00000 -0.00003 -0.00003 2.44879 R11 2.60882 -0.00002 0.00000 -0.00002 -0.00002 2.60880 R12 2.49834 -0.00000 0.00000 -0.00000 -0.00000 2.49834 R13 2.49887 -0.00000 0.00000 -0.00000 -0.00000 2.49886 R14 2.56131 0.00000 0.00000 0.00000 0.00000 2.56131 R15 2.22104 -0.04106 0.00000 -0.05000 -0.05000 2.17104 R16 2.93984 -0.00000 0.00000 -0.00000 -0.00000 2.93984 R17 2.92472 0.00000 0.00000 0.00000 0.00000 2.92472 R18 2.89469 -0.00000 0.00000 -0.00000 -0.00000 2.89469 R19 2.89268 0.00000 0.00000 0.00000 0.00000 2.89268 R20 2.84857 -0.00000 0.00000 -0.00001 -0.00001 2.84856 R21 2.06948 -0.00000 0.00000 -0.00000 -0.00000 2.06948 R22 2.06506 0.00000 0.00000 0.00000 0.00000 2.06506 R23 2.05967 0.00000 0.00000 0.00000 0.00000 2.05967 R24 2.63333 -0.00000 0.00000 -0.00000 -0.00000 2.63333 R25 2.63704 0.00000 0.00000 0.00000 0.00000 2.63704 R26 2.06065 0.00000 0.00000 0.00000 0.00000 2.06065 R27 2.06427 -0.00000 0.00000 -0.00000 -0.00000 2.06427 R28 2.06364 -0.00000 0.00000 -0.00000 -0.00000 2.06364 R29 2.61507 -0.00000 0.00000 -0.00000 -0.00000 2.61507 R30 2.63055 -0.00000 0.00000 -0.00000 -0.00000 2.63055 R31 2.04781 -0.00000 0.00000 -0.00000 -0.00000 2.04781 R32 2.58573 0.00001 0.00000 0.00002 0.00002 2.58574 R33 2.78755 -0.00008 0.00000 -0.00010 -0.00010 2.78746 R34 2.62053 0.00000 0.00000 0.00000 0.00000 2.62053 R35 2.04592 -0.00000 0.00000 -0.00000 -0.00000 2.04592 R36 2.61807 0.00000 0.00000 0.00000 0.00000 2.61807 R37 2.04693 -0.00000 0.00000 -0.00000 -0.00000 2.04693 R38 2.04313 0.00000 0.00000 0.00000 0.00000 2.04313 R39 2.04065 0.00000 0.00000 0.00001 0.00001 2.04065 R40 2.64778 0.00013 0.00000 0.00015 0.00015 2.64793 R41 2.64689 0.00012 0.00000 0.00015 0.00015 2.64704 R42 2.04175 -0.00000 0.00000 -0.00000 -0.00000 2.04175 R43 2.61880 -0.00016 0.00000 -0.00019 -0.00019 2.61861 R44 2.04954 -0.00001 0.00000 -0.00002 -0.00002 2.04953 R45 2.62082 -0.00015 0.00000 -0.00019 -0.00019 2.62063 R46 2.04768 -0.00001 0.00000 -0.00001 -0.00001 2.04767 R47 2.64560 0.00030 0.00000 0.00037 0.00037 2.64597 R48 2.04868 -0.00001 0.00000 -0.00001 -0.00001 2.04867 R49 2.64361 0.00031 0.00000 0.00038 0.00038 2.64399 R50 2.04887 -0.00001 0.00000 -0.00001 -0.00001 2.04885 R51 2.71824 -0.00088 0.00000 -0.00107 -0.00107 2.71716 A1 1.56069 0.00000 0.00000 0.00001 0.00001 1.56070 A2 1.87640 -0.00000 0.00000 -0.00000 -0.00000 1.87640 A3 2.09761 -0.00000 0.00000 -0.00000 -0.00000 2.09760 A4 1.91306 0.00000 0.00000 0.00000 0.00000 1.91306 A5 2.26403 0.00000 0.00000 0.00000 0.00000 2.26403 A6 1.95077 -0.00002 0.00000 -0.00003 -0.00003 1.95075 A7 1.79293 -0.00000 0.00000 -0.00000 -0.00000 1.79293 A8 1.79177 0.00000 0.00000 0.00000 0.00000 1.79177 A9 1.87141 -0.00000 0.00000 -0.00000 -0.00000 1.87140 A10 1.90145 -0.00000 0.00000 -0.00000 -0.00000 1.90144 A11 1.92967 0.00000 0.00000 0.00000 0.00000 1.92967 A12 1.92138 0.00000 0.00000 0.00000 0.00000 1.92139 A13 1.91067 -0.00000 0.00000 -0.00000 -0.00000 1.91067 A14 1.92845 -0.00000 0.00000 -0.00000 -0.00000 1.92845 A15 1.94036 0.00000 0.00000 0.00000 0.00000 1.94036 A16 1.94837 -0.00000 0.00000 -0.00000 -0.00000 1.94837 A17 1.85792 0.00000 0.00000 0.00000 0.00000 1.85792 A18 1.92055 -0.00000 0.00000 -0.00000 -0.00000 1.92055 A19 1.91220 -0.00000 0.00000 -0.00000 -0.00000 1.91220 A20 1.88231 0.00000 0.00000 0.00000 0.00000 1.88231 A21 1.92777 -0.00000 0.00000 -0.00000 -0.00000 1.92777 A22 1.89946 -0.00000 0.00000 -0.00000 -0.00000 1.89946 A23 1.87787 0.00000 0.00000 0.00000 0.00000 1.87787 A24 1.89338 0.00000 0.00000 0.00000 0.00000 1.89338 A25 1.95314 0.00000 0.00000 0.00000 0.00000 1.95314 A26 1.91162 -0.00000 0.00000 -0.00000 -0.00000 1.91162 A27 2.13273 -0.00000 0.00000 -0.00000 -0.00000 2.13272 A28 2.11511 0.00000 0.00000 0.00000 0.00000 2.11511 A29 2.03535 0.00000 0.00000 0.00000 0.00000 2.03535 A30 1.91672 0.00000 0.00000 0.00000 0.00000 1.91672 A31 1.92915 -0.00000 0.00000 -0.00000 -0.00000 1.92915 A32 1.91892 0.00000 0.00000 0.00000 0.00000 1.91892 A33 1.90343 0.00000 0.00000 0.00000 0.00000 1.90343 A34 1.89926 0.00000 0.00000 0.00000 0.00000 1.89926 A35 1.89592 0.00000 0.00000 0.00000 0.00000 1.89592 A36 1.98865 0.00001 0.00000 0.00001 0.00001 1.98866 A37 2.11414 0.00000 0.00000 0.00000 0.00000 2.11414 A38 2.18040 -0.00001 0.00000 -0.00001 -0.00001 2.18039 A39 2.07460 -0.00000 0.00000 -0.00000 -0.00000 2.07460 A40 2.04854 0.00000 0.00000 0.00000 0.00000 2.04854 A41 2.16002 -0.00000 0.00000 -0.00000 -0.00000 2.16002 A42 2.12733 -0.00000 0.00000 -0.00000 -0.00000 2.12733 A43 2.06257 0.00000 0.00000 0.00000 0.00000 2.06258 A44 2.09325 0.00000 0.00000 0.00000 0.00000 2.09325 A45 2.00320 0.00003 0.00000 0.00004 0.00004 2.00323 A46 2.07571 -0.00002 0.00000 -0.00003 -0.00003 2.07569 A47 2.20425 -0.00001 0.00000 -0.00001 -0.00001 2.20424 A48 2.04233 -0.00000 0.00000 -0.00000 -0.00000 2.04233 A49 2.11491 0.00000 0.00000 0.00000 0.00000 2.11491 A50 2.12594 0.00000 0.00000 0.00000 0.00000 2.12594 A51 2.06721 -0.00000 0.00000 -0.00000 -0.00000 2.06721 A52 2.12494 -0.00000 0.00000 -0.00000 -0.00000 2.12494 A53 2.09104 0.00000 0.00000 0.00000 0.00000 2.09104 A54 1.92546 -0.00000 0.00000 -0.00000 -0.00000 1.92545 A55 2.13947 0.00000 0.00000 0.00000 0.00000 2.13947 A56 2.21823 0.00000 0.00000 0.00000 0.00000 2.21824 A57 1.92144 -0.00002 0.00000 -0.00002 -0.00002 1.92142 A58 2.10988 0.00001 0.00000 0.00001 0.00001 2.10989 A59 2.25183 0.00001 0.00000 0.00002 0.00002 2.25184 A60 2.06681 -0.00000 0.00000 -0.00000 -0.00000 2.06681 A61 2.08225 -0.00000 0.00000 -0.00000 -0.00000 2.08225 A62 2.13413 0.00000 0.00000 0.00000 0.00000 2.13413 A63 2.11852 -0.00004 0.00000 -0.00004 -0.00004 2.11848 A64 2.08481 -0.00006 0.00000 -0.00007 -0.00007 2.08474 A65 2.07985 0.00009 0.00000 0.00011 0.00011 2.07996 A66 2.00136 0.00000 0.00000 0.00000 0.00000 2.00136 A67 2.12467 -0.00000 0.00000 -0.00000 -0.00000 2.12466 A68 2.15715 0.00000 0.00000 0.00000 0.00000 2.15715 A69 2.10630 0.00001 0.00000 0.00001 0.00001 2.10631 A70 2.09969 0.00001 0.00000 0.00002 0.00002 2.09970 A71 2.07713 -0.00002 0.00000 -0.00003 -0.00003 2.07710 A72 2.10535 0.00001 0.00000 0.00001 0.00001 2.10537 A73 2.07628 0.00001 0.00000 0.00001 0.00001 2.07629 A74 2.10155 -0.00002 0.00000 -0.00003 -0.00003 2.10152 A75 2.08715 -0.00009 0.00000 -0.00011 -0.00011 2.08704 A76 2.10297 0.00004 0.00000 0.00005 0.00005 2.10302 A77 2.09305 0.00005 0.00000 0.00006 0.00006 2.09311 A78 2.08784 -0.00009 0.00000 -0.00011 -0.00011 2.08773 A79 2.10325 0.00005 0.00000 0.00005 0.00005 2.10331 A80 2.09209 0.00005 0.00000 0.00006 0.00006 2.09215 A81 2.09985 0.00007 0.00000 0.00009 0.00009 2.09994 A82 2.09103 -0.00004 0.00000 -0.00005 -0.00005 2.09098 A83 2.09230 -0.00003 0.00000 -0.00004 -0.00004 2.09226 A84 3.14138 -0.00000 0.00000 -0.00000 -0.00000 3.14138 A85 3.14155 -0.00000 0.00000 -0.00000 -0.00000 3.14155 D1 0.00634 -0.00000 0.00000 -0.00000 -0.00000 0.00634 D2 -3.13705 0.00000 0.00000 0.00000 0.00000 -3.13705 D3 -0.00627 0.00000 0.00000 0.00000 0.00000 -0.00627 D4 3.12703 -0.00000 0.00000 -0.00000 -0.00000 3.12703 D5 -2.89453 -0.00001 0.00000 -0.00001 -0.00001 -2.89453 D6 -0.81557 -0.00000 0.00000 -0.00000 -0.00000 -0.81557 D7 1.30685 -0.00000 0.00000 -0.00000 -0.00000 1.30685 D8 3.02933 -0.00000 0.00000 -0.00001 -0.00001 3.02933 D9 0.01427 0.00000 0.00000 0.00000 0.00000 0.01427 D10 -1.02119 0.00000 0.00000 0.00000 0.00000 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0.00000 0.00000 -0.00739 D85 0.00530 -0.00000 0.00000 -0.00000 -0.00000 0.00530 D86 -3.12713 0.00000 0.00000 0.00000 0.00000 -3.12713 D87 3.13932 -0.00000 0.00000 -0.00000 -0.00000 3.13931 D88 0.00688 -0.00000 0.00000 -0.00000 -0.00000 0.00688 D89 -2.96440 0.00001 0.00000 0.00001 0.00001 -2.96439 D90 0.17728 0.00001 0.00000 0.00001 0.00001 0.17729 D91 0.18506 0.00001 0.00000 0.00001 0.00001 0.18507 D92 -2.95645 0.00001 0.00000 0.00001 0.00001 -2.95644 D93 3.14090 -0.00000 0.00000 -0.00000 -0.00000 3.14090 D94 -0.00130 0.00000 0.00000 0.00000 0.00000 -0.00130 D95 -0.00253 0.00000 0.00000 0.00000 0.00000 -0.00253 D96 3.13845 0.00000 0.00000 0.00000 0.00000 3.13845 D97 3.14016 -0.00000 0.00000 -0.00000 -0.00000 3.14016 D98 -0.00081 -0.00000 0.00000 -0.00000 -0.00000 -0.00081 D99 -0.00172 -0.00000 0.00000 -0.00000 -0.00000 -0.00172 D100 3.14049 -0.00000 0.00000 -0.00000 -0.00000 3.14049 D101 -3.13360 0.00000 0.00000 0.00000 0.00000 -3.13360 D102 0.02087 0.00000 0.00000 0.00000 0.00000 0.02087 D103 0.00792 0.00000 0.00000 0.00000 0.00000 0.00792 D104 -3.12080 0.00000 0.00000 0.00000 0.00000 -3.12080 D105 3.13520 -0.00000 0.00000 -0.00000 -0.00000 3.13519 D106 -0.00371 -0.00000 0.00000 -0.00000 -0.00000 -0.00371 D107 -0.00632 -0.00000 0.00000 -0.00000 -0.00000 -0.00632 D108 3.13796 -0.00000 0.00000 -0.00000 -0.00000 3.13796 D109 -0.00424 0.00000 0.00000 0.00000 0.00000 -0.00424 D110 -3.13944 0.00000 0.00000 0.00000 0.00000 -3.13944 D111 3.12464 0.00000 0.00000 0.00000 0.00000 3.12464 D112 -0.01056 0.00000 0.00000 0.00000 0.00000 -0.01056 D113 0.00108 0.00000 0.00000 0.00000 0.00000 0.00108 D114 -3.13893 0.00000 0.00000 0.00000 0.00000 -3.13893 D115 3.13995 0.00000 0.00000 0.00000 0.00000 3.13995 D116 -0.00007 0.00000 0.00000 0.00000 0.00000 -0.00007 D117 -0.00111 -0.00000 0.00000 -0.00000 -0.00000 -0.00111 D118 -3.13965 -0.00000 0.00000 -0.00000 -0.00000 -3.13965 D119 3.13413 -0.00000 0.00000 -0.00000 -0.00000 3.13413 D120 -0.00441 -0.00000 0.00000 -0.00000 -0.00000 -0.00441 D121 0.00268 0.00000 0.00000 0.00000 0.00000 0.00268 D122 3.14122 0.00000 0.00000 0.00000 0.00000 3.14122 D123 -3.14048 -0.00000 0.00000 -0.00000 -0.00000 -3.14048 D124 -0.00194 0.00000 0.00000 0.00000 0.00000 -0.00194 Item Value Threshold Converged? Maximum Force 0.041057 0.000002 NO RMS Force 0.002547 0.000001 NO Maximum Displacement 0.044423 0.000006 NO RMS Displacement 0.003139 0.000004 NO Predicted change in Energy=-1.966432D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.754999 -1.551356 2.612837 2 9 0 -3.555109 -0.922733 1.741099 3 9 0 -6.938966 -0.985865 -1.489901 4 8 0 -0.783716 0.306579 -1.222715 5 7 0 -2.201585 2.003529 0.786181 6 7 0 1.568814 -1.038639 0.239009 7 7 0 -1.992002 2.743239 -0.322222 8 7 0 -3.826904 3.466147 0.769240 9 7 0 8.686311 0.778162 -1.728752 10 6 0 -1.506231 -0.179994 -0.117896 11 6 0 -0.867416 -1.539212 0.287852 12 6 0 -1.386016 0.832489 1.046488 13 6 0 -2.976198 -0.397423 -0.489847 14 6 0 -0.780389 -2.488651 -0.909714 15 6 0 0.497957 -1.351314 0.898338 16 6 0 -3.934466 -0.763287 0.453394 17 6 0 -3.420499 -0.238055 -1.803052 18 6 0 2.667813 -0.932981 1.067784 19 6 0 -5.269985 -0.967098 0.153650 20 6 0 -4.752349 -0.433599 -2.157560 21 6 0 -3.304603 2.437248 1.415115 22 6 0 2.413643 -1.173213 2.390650 23 6 0 -5.652328 -0.794826 -1.168144 24 6 0 3.972523 -0.574385 0.480465 25 6 0 -2.990446 3.609127 -0.287630 26 6 0 5.155814 -0.656560 1.226450 27 6 0 4.033120 -0.142225 -0.850578 28 6 0 6.372615 -0.307054 0.663039 29 6 0 5.245652 0.208260 -1.425106 30 6 0 6.418933 0.127678 -0.667142 31 6 0 7.679221 0.489264 -1.257375 32 1 0 -1.520330 -1.972707 1.052754 33 1 0 -0.341259 1.141770 1.130170 34 1 0 -1.716287 0.404770 1.993022 35 1 0 -0.119342 -2.067757 -1.667965 36 1 0 -1.769219 -2.646284 -1.346318 37 1 0 -0.381659 -3.454178 -0.591438 38 1 0 -1.021930 1.243128 -1.338958 39 1 0 -2.694653 0.037947 -2.558883 40 1 0 -5.980329 -1.246743 0.921344 41 1 0 -5.094507 -0.310889 -3.177939 42 1 0 -3.673537 1.982358 2.323912 43 1 0 3.092395 -1.142114 3.229960 44 1 0 -3.111578 4.367504 -1.047606 45 1 0 5.132653 -1.007195 2.252508 46 1 0 3.116439 -0.083209 -1.425348 47 1 0 7.286511 -0.373694 1.242391 48 1 0 5.290022 0.544856 -2.454785 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.442086 0.000000 3 F 8.737810 4.679084 0.000000 4 O 4.531117 4.239814 6.295149 0.000000 5 N 4.971445 3.362575 6.046471 2.987584 0.000000 6 N 2.561295 5.340814 8.681833 3.079065 4.875458 7 N 5.882527 4.487755 6.304136 2.864987 1.348945 8 N 7.040456 4.503404 5.882945 4.817857 2.186596 9 N 9.337118 12.836872 15.726351 9.495256 11.241561 10 C 3.801407 2.864511 5.660957 1.406914 2.463462 11 C 2.835124 3.116997 6.350616 2.386580 3.818292 12 C 3.566526 2.875457 6.369846 2.405957 1.450603 13 C 4.987989 2.363939 4.129153 2.416545 2.827162 14 C 3.955288 4.144633 6.365772 2.812702 5.007549 15 C 1.745163 4.161883 7.819530 2.981637 4.307560 16 C 5.222578 1.351858 3.585102 3.725745 3.281600 17 C 6.217686 3.612189 3.610664 2.754277 3.635187 18 C 2.535436 6.259250 9.941566 4.323881 5.693279 19 C 6.533711 2.337255 2.342458 4.862432 4.317384 20 C 7.371360 4.107576 2.352033 4.143893 4.594737 21 C 5.815829 3.385040 5.776280 4.225254 1.341760 22 C 1.715651 6.009215 10.127441 5.046711 5.828065 23 C 7.478101 3.588646 1.339947 4.991939 4.853639 24 C 3.981701 7.640405 11.095595 5.128228 6.697664 25 C 7.005116 4.997233 6.176585 4.080547 2.086460 26 C 4.699990 8.730172 12.400432 6.496466 7.835893 27 C 4.972622 8.056501 11.023027 4.851991 6.793731 28 C 6.075164 10.005048 13.501634 7.426014 8.880927 29 C 6.290246 9.421114 12.243163 6.033565 7.973338 30 C 6.757039 10.314287 13.429459 7.226259 8.941157 31 C 8.190698 11.713017 14.694266 8.464980 10.202914 32 H 2.790791 2.390939 6.066347 3.303862 4.042972 33 H 3.263895 3.868364 7.410893 2.535622 2.078886 34 H 3.212141 2.281884 6.429696 3.349671 2.061070 35 H 4.399591 4.973659 6.907204 2.505416 5.189792 36 H 4.821353 3.961334 5.431748 3.115428 5.133737 37 H 3.896164 4.681851 7.063857 3.834508 5.915787 38 H 5.155900 4.538138 6.324753 0.973336 2.546765 39 H 6.416593 4.489224 4.495008 2.347166 3.911021 40 H 6.951156 2.580440 2.607900 5.832202 4.986125 41 H 8.323975 5.190475 2.589805 4.773582 5.425843 42 H 5.672966 2.965342 5.832542 4.872152 2.128781 43 H 2.451885 6.815728 11.087367 6.078591 6.625205 44 H 7.961291 5.996682 6.595686 4.684092 3.127177 45 H 4.426037 8.703211 12.638436 6.986172 8.062607 46 H 4.902937 7.432411 10.096045 3.924819 6.125905 47 H 6.776848 10.866963 14.498427 8.465701 9.792001 48 H 7.116273 9.899273 12.362130 6.202021 8.291909 6 7 8 9 10 6 N 0.000000 7 N 5.224652 0.000000 8 N 7.048972 2.254053 0.000000 9 N 7.604711 10.948344 13.040161 0.000000 10 C 3.212561 2.970356 4.412129 10.363438 0.000000 11 C 2.487604 4.469482 5.834717 10.035468 1.555696 12 C 3.589451 2.427252 3.601522 10.447808 1.547696 13 C 4.647528 3.295527 4.151647 11.786900 1.531805 14 C 2.990126 5.402390 6.896358 10.047951 2.546315 15 C 1.295845 4.945202 6.475262 8.859200 2.534066 16 C 5.514332 4.082948 4.242574 12.900459 2.561821 17 C 5.450155 3.622371 4.528020 12.149612 2.550989 18 C 1.380518 6.095948 7.850019 6.853535 4.404028 19 C 6.839705 4.973753 4.702668 14.190404 3.854752 20 C 6.787246 4.591326 4.962925 13.499994 3.842112 21 C 6.100427 2.198839 1.322341 12.506738 3.526219 22 C 2.315471 6.489066 7.943366 7.753948 4.758644 23 C 7.361006 5.160570 5.024094 14.435552 4.321014 24 C 2.460010 6.872153 8.788649 5.378645 5.525425 25 C 6.531916 1.322063 1.355389 12.101151 4.072977 26 C 3.740000 8.065252 9.894189 4.822454 6.813019 27 C 2.839642 6.701280 8.799099 4.823950 5.587724 28 C 4.877656 8.957781 10.875593 3.500221 7.918473 29 C 4.224118 7.747651 9.886367 3.500732 6.888212 30 C 5.070016 8.814985 10.871327 2.586726 7.950130 31 C 6.473850 9.974340 12.056531 1.148864 9.280024 32 H 3.328283 4.934894 5.914541 10.930671 2.141130 33 H 3.032611 2.720128 4.205083 9.476427 2.159141 34 H 3.993980 3.302243 3.914636 11.054641 2.200465 35 H 2.746908 5.335125 7.092959 9.254323 2.808883 36 H 4.029919 5.490479 6.787596 11.008688 2.767809 37 H 3.213847 6.408873 7.849335 10.071458 3.494164 38 H 3.795839 2.055510 4.153816 9.727183 1.936703 39 H 5.211946 3.579801 4.910290 11.435182 2.723649 40 H 7.582772 5.776951 5.183792 15.041063 4.715456 41 H 7.523629 5.206568 5.608300 13.899537 4.717703 42 H 6.399647 3.226225 2.154566 13.062926 3.916045 43 H 3.358243 7.318815 8.669943 7.718043 5.768984 44 H 7.265523 2.101873 2.150596 12.350608 4.911338 45 H 4.093424 8.453148 10.123465 5.627293 7.097736 46 H 2.465375 5.941536 8.100874 5.644244 4.804984 47 H 5.843030 9.912320 11.767594 3.480503 8.899450 48 H 4.859154 7.899910 10.101813 3.480853 7.223262 11 12 13 14 15 11 C 0.000000 12 C 2.543509 0.000000 13 C 2.521004 2.530156 0.000000 14 C 1.530743 3.901728 3.061225 0.000000 15 C 1.507395 2.887957 3.860922 2.489329 0.000000 16 C 3.168006 3.064777 1.393498 3.844885 4.493342 17 C 3.547270 3.661293 1.395460 3.582376 4.887857 18 C 3.670647 4.421636 5.879446 4.268572 2.216301 19 C 4.441615 4.372744 2.449506 4.858224 5.828493 20 C 4.721772 4.816752 2.436655 4.642932 6.143812 21 C 4.798212 2.528263 3.431048 6.003413 5.392562 22 C 3.914212 4.501891 6.160316 4.777512 2.434865 23 C 5.056622 5.074857 2.789210 5.164457 6.511991 24 C 4.938926 5.568986 7.018371 5.309160 3.584807 25 C 5.598556 3.473296 4.011675 6.515691 6.179114 26 C 6.159492 6.711571 8.315194 6.569495 4.720802 27 C 5.221384 5.823741 7.023232 5.355286 4.125286 28 C 7.353708 7.851238 9.420065 7.641884 5.971386 29 C 6.584640 7.104749 8.297010 6.622094 5.511014 30 C 7.535344 8.021877 9.411464 7.663828 6.300484 31 C 8.918937 9.359707 10.719761 8.975180 7.720452 32 H 1.095121 2.808416 2.642100 2.159860 2.117417 33 H 2.859022 1.092783 3.454920 4.187353 2.640738 34 H 2.721627 1.089931 2.897503 4.204006 3.030683 35 H 2.159674 4.169429 3.512777 1.090449 2.735006 36 H 2.170108 4.239602 2.692158 1.092362 3.443184 37 H 2.162453 4.697557 4.010699 1.092029 2.723085 38 H 3.226733 2.447761 2.689156 3.764143 3.747890 39 H 3.732309 3.916954 2.133008 3.573214 4.906647 40 H 5.160303 5.044460 3.426019 5.651060 6.479170 41 H 5.602570 5.736375 3.423530 5.338455 6.998155 42 H 4.941793 2.861253 3.750584 6.230295 5.526934 43 H 4.949120 5.359363 7.156769 5.826536 3.494472 44 H 6.458251 4.456358 4.799370 7.242950 7.037067 45 H 6.335909 6.879823 8.581713 6.867200 4.840724 46 H 4.574505 5.217334 6.172043 4.608395 3.723447 47 H 8.291930 8.758195 10.407901 8.612751 6.867211 48 H 7.055455 7.543947 8.548641 6.959835 6.148397 16 17 18 19 20 16 C 0.000000 17 C 2.373095 0.000000 18 C 6.632975 6.766990 0.000000 19 C 1.383834 2.789406 7.990334 0.000000 20 C 2.755850 1.392026 8.106234 2.427810 0.000000 21 C 3.400744 4.186559 6.866501 4.128388 4.806427 22 C 6.649773 7.245610 1.368316 8.005298 8.519664 23 C 2.362505 2.386245 8.616450 1.386724 1.385422 24 C 7.909291 7.744955 1.475060 9.256618 9.116050 25 C 4.534125 4.157193 7.381313 5.131555 4.790049 26 C 9.123716 9.105283 2.508333 10.485448 10.472484 27 C 8.097437 7.514840 2.483842 9.393437 8.886932 28 C 10.319303 10.099082 3.779043 11.672415 11.477657 29 C 9.420574 8.685862 3.763268 10.698250 10.045322 30 C 10.451903 9.911532 4.266834 11.768732 11.284233 31 C 11.805648 11.136900 5.704679 13.107018 12.498237 32 H 2.765860 3.843864 4.315298 3.984916 4.808422 33 H 4.122912 4.470954 3.655543 5.449152 5.722645 34 H 2.941960 4.210432 4.676107 4.230139 5.210361 35 H 4.555982 3.776730 4.066973 5.573047 4.937097 36 H 3.387172 2.955486 5.333905 4.162323 3.801730 37 H 4.577664 4.587593 4.290539 5.535021 5.538914 38 H 3.964983 2.856994 4.913457 5.015869 4.171036 39 H 3.354537 1.083655 6.546102 3.873020 2.148843 40 H 2.153663 3.872017 8.655070 1.082655 3.413032 41 H 3.838871 2.167469 8.869429 3.400131 1.083191 42 H 3.332490 4.693197 7.091529 3.994743 5.204256 43 H 7.565025 8.280478 2.213372 8.911998 9.542923 44 H 5.408804 4.677318 8.122276 5.878751 5.193719 45 H 9.247105 9.497134 2.735785 10.612337 10.839326 46 H 7.328535 6.549671 2.671907 8.579429 7.910545 47 H 11.255426 11.132528 4.655713 12.617570 12.509892 48 H 9.760119 8.769885 4.633409 10.981971 10.094302 21 22 23 24 25 21 C 0.000000 22 C 6.832674 0.000000 23 C 4.757241 8.824289 0.000000 24 C 7.930956 2.537224 9.767510 0.000000 25 C 2.090773 7.697281 5.220701 8.159330 0.000000 26 C 9.010322 3.023540 11.071095 1.401223 9.319339 27 C 8.101187 3.767121 9.712603 1.400753 7.982483 28 C 10.086891 4.405489 12.173349 2.421827 10.193486 29 C 9.281277 4.948610 10.947063 2.421692 8.982931 30 C 10.208676 5.204302 12.116822 2.791920 10.039967 31 C 11.470887 6.618023 13.393546 4.229781 11.158663 32 H 4.771021 4.231465 4.836652 5.696863 5.925769 33 H 3.246670 3.812800 6.102467 4.687859 3.887955 34 H 2.643424 4.438971 5.188875 5.967338 4.134339 35 H 6.320312 4.867091 5.699483 4.856878 6.509652 36 H 5.985417 5.799241 4.305598 6.371617 6.460834 37 H 6.875955 4.680743 5.931669 5.329266 7.535804 38 H 3.771132 5.617103 5.061919 5.617670 3.252429 39 H 4.682024 7.215225 3.372760 7.352810 4.242571 40 H 4.579859 8.521915 2.162815 9.985274 5.829278 41 H 5.643771 9.387497 2.141176 9.780817 5.305420 42 H 1.081179 6.856810 4.880863 8.270276 3.151688 43 H 7.551628 1.079868 9.794596 2.942221 8.482257 44 H 3.134986 8.546883 5.754963 8.771644 1.080450 45 H 9.151651 2.727574 11.316439 2.161797 9.682328 46 H 7.459941 4.030369 8.801354 2.146219 7.226464 47 H 10.959149 5.069771 13.168204 3.406366 11.127429 48 H 9.613785 5.890973 11.098885 3.406494 9.091341 26 27 28 29 30 26 C 0.000000 27 C 2.416408 0.000000 28 C 1.385710 2.791316 0.000000 29 C 2.790473 1.386779 2.428157 0.000000 30 C 2.407528 2.408028 1.400186 1.399140 0.000000 31 C 3.721543 3.722676 2.455470 2.455475 1.437861 32 H 6.806857 6.149320 8.076191 7.528274 8.390563 33 H 5.784555 4.970634 6.884287 6.214053 7.068162 34 H 6.995701 6.437464 8.228359 7.758274 8.563589 35 H 6.180323 4.649596 7.118930 5.832872 6.969263 36 H 7.650766 6.339023 8.706261 7.573839 8.671907 37 H 6.464905 5.525075 7.556343 6.765729 7.686577 38 H 6.953752 5.264148 7.816033 6.353028 7.553941 39 H 8.743050 6.943609 9.628872 8.022649 9.308286 40 H 11.155944 10.228823 12.391326 11.560515 12.575930 41 H 11.161864 9.421180 12.093305 10.500515 11.792190 42 H 9.280396 8.601384 10.436718 9.836386 10.688508 43 H 2.916764 4.305292 4.248088 5.303741 5.278791 44 H 9.937923 8.451224 10.711103 9.342650 10.437985 45 H 1.084563 3.403864 2.134037 3.874913 3.386268 46 H 3.394086 1.083581 3.874810 2.149070 3.394970 47 H 2.149451 3.875390 1.084110 3.408712 2.156474 48 H 3.874649 2.150666 3.408605 1.084207 2.155028 31 32 33 34 35 31 C 0.000000 32 H 9.799476 0.000000 33 H 8.393703 3.331091 0.000000 34 H 9.942223 2.564156 1.782802 0.000000 35 H 8.217331 3.061717 4.263786 4.697493 0.000000 36 H 9.955531 2.504236 4.745673 4.523596 1.777707 37 H 8.998444 2.488915 4.907984 4.832405 1.774791 38 H 8.734129 4.038599 2.563236 3.505291 3.447444 39 H 10.464936 4.297172 4.512871 4.670289 3.443828 40 H 13.940726 4.520607 6.127619 4.696599 6.459856 41 H 12.942061 5.782313 6.577491 6.217988 5.488066 42 H 11.997503 4.679176 3.638088 2.535567 6.706028 43 H 6.620918 5.167914 4.627659 5.200605 5.929734 44 H 11.468483 6.865993 4.777314 5.186088 7.123967 45 H 4.587339 6.828895 5.986770 6.997783 6.639153 46 H 4.601622 5.586664 4.470673 5.939580 3.803627 47 H 2.673527 8.952835 7.777667 9.067515 8.135520 48 H 2.673042 8.063613 6.702204 8.300059 6.058553 36 37 38 39 40 36 H 0.000000 37 H 1.774221 0.000000 38 H 3.960558 4.799315 0.000000 39 H 3.087367 4.627712 2.395555 0.000000 40 H 4.983417 6.205351 5.991171 4.955609 0.000000 41 H 4.457179 6.227455 4.731036 2.502841 4.297047 42 H 6.206556 6.992257 4.581931 5.346086 4.208988 43 H 6.843986 5.658425 6.594852 8.270017 9.362424 44 H 7.147333 8.296943 3.770044 4.604655 6.605018 45 H 7.954496 6.669587 7.472716 9.247083 11.194988 46 H 5.517722 4.929049 4.346577 5.921855 9.466359 47 H 9.688774 8.464818 8.849163 10.688441 13.299411 48 H 7.825916 7.185563 6.447744 8.001427 11.900794 41 42 43 44 45 41 H 0.000000 42 H 6.127683 0.000000 43 H 10.429644 7.507402 0.000000 44 H 5.509781 4.167955 9.335027 0.000000 45 H 11.600405 9.300082 2.266334 10.380053 0.000000 46 H 8.398991 8.026661 4.774281 7.664184 4.294823 47 H 13.146592 11.262474 4.704414 11.655183 2.461862 48 H 10.444793 10.259033 6.323904 9.337006 4.959057 46 47 48 46 H 0.000000 47 H 4.958903 0.000000 48 H 2.485693 4.301025 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2894105 0.0617749 0.0598758 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3108.2540575684 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : TetraHydroFuran, Eps= 7.425700 Eps(inf)= 1.974025 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-44069.chk" B after Tr= -0.000429 -0.000142 0.000225 Rot= 1.000000 0.000005 0.000012 0.000010 Ang= 0.00 deg. ExpMin= 1.17D-01 ExpMax= 2.19D+04 ExpMxC= 3.30D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 1009 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 1009 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= 41359107. Iteration 1 A*A^-1 deviation from unit magnitude is 4.00D-15 for 492. Iteration 1 A*A^-1 deviation from orthogonality is 3.77D-15 for 3682 241. Iteration 1 A^-1*A deviation from unit magnitude is 4.00D-15 for 3478. Iteration 1 A^-1*A deviation from orthogonality is 2.89D-15 for 3682 241. Error on total polarization charges = 0.00945 SCF Done: E(RM062X) = -1794.87981429 A.U. after 10 cycles NFock= 10 Conv=0.79D-08 -V/T= 2.0070 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000019698 -0.000012567 -0.000005929 2 9 -0.000000065 -0.000003544 -0.000000733 3 9 -0.000001950 0.000001183 -0.000000132 4 8 0.000001881 0.000003788 0.000000736 5 7 0.000012849 0.000013487 0.000019022 6 7 -0.000001668 -0.000003467 0.000004270 7 7 -0.000004093 -0.000002110 0.000002364 8 7 -0.000001843 -0.000000759 0.000003244 9 7 0.020417373 0.005859532 -0.009558453 10 6 0.000003801 -0.000003778 -0.000003806 11 6 0.000003232 -0.000000885 -0.000001655 12 6 0.000000592 -0.000009865 -0.000004388 13 6 -0.000003169 0.000013559 0.000006583 14 6 0.000004569 0.000001512 -0.000001534 15 6 -0.000013826 -0.000012250 0.000019041 16 6 -0.000000216 0.000003924 0.000001027 17 6 0.000001358 -0.000007928 -0.000000879 18 6 -0.000005415 -0.000011004 0.000021780 19 6 -0.000000318 -0.000000855 -0.000000216 20 6 -0.000001005 0.000002107 0.000000688 21 6 -0.000005420 -0.000009725 -0.000004296 22 6 0.000003903 0.000014870 -0.000015423 23 6 0.000001421 0.000000609 0.000000373 24 6 0.000056330 0.000016653 -0.000028412 25 6 -0.000001545 -0.000000579 0.000004345 26 6 -0.000093513 -0.000023447 -0.000001673 27 6 -0.000059820 -0.000017455 0.000068021 28 6 0.000007010 0.000079252 -0.000239135 29 6 0.000211564 -0.000013163 0.000138599 30 6 -0.000510728 -0.000144681 0.000234052 31 6 -0.019979634 -0.005728970 0.009351941 32 1 -0.000010459 0.000000774 -0.000009557 33 1 -0.000000679 0.000000341 -0.000000735 34 1 0.000005073 -0.000003975 0.000001380 35 1 -0.000002701 0.000003383 -0.000003419 36 1 -0.000001131 -0.000001833 -0.000001571 37 1 0.000003170 0.000001679 -0.000004048 38 1 -0.000005590 -0.000001521 -0.000002227 39 1 -0.000000340 0.000003621 0.000001064 40 1 0.000000106 -0.000001052 -0.000000139 41 1 -0.000000605 0.000002718 0.000000551 42 1 0.000002790 -0.000000331 0.000005305 43 1 0.000000328 -0.000003104 -0.000004860 44 1 -0.000000462 0.000001137 0.000005850 45 1 -0.000010227 -0.000007734 0.000003326 46 1 -0.000007782 -0.000001337 0.000004941 47 1 0.000005947 -0.000001594 0.000000932 48 1 0.000000607 0.000005384 -0.000006214 ------------------------------------------------------------------- Cartesian Forces: Max 0.020417373 RMS 0.002716365 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.023292487 RMS 0.001445014 Search for a local minimum. Step number 184 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 63 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Use linear search instead of GDIIS. Skip linear search -- no minimum in search direction. Steepest descent instead of Quadratic search. Steepest descent step scaled to max of 0.05000. Iteration 1 RMS(Cart)= 0.00313717 RMS(Int)= 0.00000013 Iteration 2 RMS(Cart)= 0.00000036 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29788 -0.00001 0.00000 -0.00003 -0.00003 3.29785 R2 3.24211 0.00002 0.00000 0.00005 0.00005 3.24216 R3 2.55464 -0.00000 0.00000 -0.00000 -0.00000 2.55464 R4 2.53213 0.00000 0.00000 0.00000 0.00000 2.53214 R5 2.65868 0.00000 0.00000 0.00000 0.00000 2.65868 R6 1.83934 -0.00000 0.00000 -0.00000 -0.00000 1.83934 R7 2.54914 -0.00000 0.00000 -0.00000 -0.00000 2.54914 R8 2.74124 0.00000 0.00000 0.00001 0.00001 2.74125 R9 2.53556 -0.00000 0.00000 -0.00000 -0.00000 2.53556 R10 2.44879 0.00001 0.00000 0.00003 0.00003 2.44882 R11 2.60880 0.00001 0.00000 0.00002 0.00002 2.60882 R12 2.49834 0.00000 0.00000 0.00000 0.00000 2.49834 R13 2.49886 0.00000 0.00000 0.00000 0.00000 2.49887 R14 2.56131 -0.00000 0.00000 -0.00000 -0.00000 2.56131 R15 2.17104 0.02329 0.00000 0.05000 0.05000 2.22104 R16 2.93984 0.00000 0.00000 0.00000 0.00000 2.93984 R17 2.92472 -0.00000 0.00000 -0.00000 -0.00000 2.92472 R18 2.89469 0.00000 0.00000 0.00000 0.00000 2.89469 R19 2.89268 -0.00000 0.00000 -0.00000 -0.00000 2.89268 R20 2.84856 0.00000 0.00000 0.00001 0.00001 2.84857 R21 2.06948 0.00000 0.00000 0.00000 0.00000 2.06948 R22 2.06506 -0.00000 0.00000 -0.00000 -0.00000 2.06506 R23 2.05967 -0.00000 0.00000 -0.00000 -0.00000 2.05967 R24 2.63333 0.00000 0.00000 0.00000 0.00000 2.63333 R25 2.63704 -0.00000 0.00000 -0.00000 -0.00000 2.63704 R26 2.06065 -0.00000 0.00000 -0.00000 -0.00000 2.06065 R27 2.06427 0.00000 0.00000 0.00000 0.00000 2.06427 R28 2.06364 0.00000 0.00000 0.00000 0.00000 2.06364 R29 2.61507 0.00000 0.00000 0.00000 0.00000 2.61507 R30 2.63055 0.00000 0.00000 0.00000 0.00000 2.63055 R31 2.04781 0.00000 0.00000 0.00000 0.00000 2.04781 R32 2.58574 -0.00001 0.00000 -0.00002 -0.00002 2.58573 R33 2.78746 0.00004 0.00000 0.00010 0.00010 2.78755 R34 2.62053 -0.00000 0.00000 -0.00000 -0.00000 2.62053 R35 2.04592 0.00000 0.00000 0.00000 0.00000 2.04592 R36 2.61807 -0.00000 0.00000 -0.00000 -0.00000 2.61807 R37 2.04693 0.00000 0.00000 0.00000 0.00000 2.04693 R38 2.04313 -0.00000 0.00000 -0.00000 -0.00000 2.04313 R39 2.04065 -0.00000 0.00000 -0.00001 -0.00001 2.04065 R40 2.64793 -0.00007 0.00000 -0.00015 -0.00015 2.64777 R41 2.64704 -0.00007 0.00000 -0.00015 -0.00015 2.64689 R42 2.04175 0.00000 0.00000 0.00000 0.00000 2.04175 R43 2.61861 0.00009 0.00000 0.00019 0.00019 2.61880 R44 2.04953 0.00001 0.00000 0.00002 0.00002 2.04954 R45 2.62063 0.00009 0.00000 0.00019 0.00019 2.62082 R46 2.04767 0.00000 0.00000 0.00001 0.00001 2.04768 R47 2.64597 -0.00017 0.00000 -0.00037 -0.00037 2.64560 R48 2.04867 0.00001 0.00000 0.00001 0.00001 2.04869 R49 2.64399 -0.00018 0.00000 -0.00038 -0.00038 2.64361 R50 2.04885 0.00001 0.00000 0.00001 0.00001 2.04887 R51 2.71716 0.00050 0.00000 0.00107 0.00107 2.71824 A1 1.56070 -0.00000 0.00000 -0.00001 -0.00001 1.56069 A2 1.87640 -0.00000 0.00000 -0.00000 -0.00000 1.87640 A3 2.09760 0.00000 0.00000 0.00000 0.00000 2.09761 A4 1.91306 -0.00000 0.00000 -0.00000 -0.00000 1.91306 A5 2.26403 -0.00000 0.00000 -0.00000 -0.00000 2.26402 A6 1.95075 0.00001 0.00000 0.00003 0.00003 1.95077 A7 1.79293 0.00000 0.00000 0.00000 0.00000 1.79293 A8 1.79177 -0.00000 0.00000 -0.00000 -0.00000 1.79177 A9 1.87140 0.00000 0.00000 0.00000 0.00000 1.87141 A10 1.90144 0.00000 0.00000 0.00000 0.00000 1.90144 A11 1.92967 -0.00000 0.00000 -0.00000 -0.00000 1.92967 A12 1.92139 -0.00000 0.00000 -0.00000 -0.00000 1.92138 A13 1.91067 0.00000 0.00000 0.00000 0.00000 1.91067 A14 1.92845 0.00000 0.00000 0.00000 0.00000 1.92845 A15 1.94036 -0.00000 0.00000 -0.00000 -0.00000 1.94036 A16 1.94837 0.00000 0.00000 0.00000 0.00000 1.94837 A17 1.85792 -0.00000 0.00000 -0.00000 -0.00000 1.85792 A18 1.92055 0.00000 0.00000 0.00000 0.00000 1.92055 A19 1.91220 -0.00000 0.00000 -0.00000 -0.00000 1.91220 A20 1.88231 -0.00000 0.00000 -0.00000 -0.00000 1.88231 A21 1.92777 0.00000 0.00000 0.00000 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Maximum Force 0.023292 0.000002 NO RMS Force 0.001445 0.000001 NO Maximum Displacement 0.044397 0.000006 NO RMS Displacement 0.003137 0.000004 NO Predicted change in Energy=-7.324445D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.754201 -1.551556 2.613126 2 9 0 -3.555813 -0.922677 1.741130 3 9 0 -6.939479 -0.985696 -1.490073 4 8 0 -0.784177 0.306429 -1.222552 5 7 0 -2.202064 2.003482 0.786256 6 7 0 1.568220 -1.038872 0.239367 7 7 0 -1.992399 2.743166 -0.322148 8 7 0 -3.827319 3.466173 0.769218 9 7 0 8.709806 0.784453 -1.738974 10 6 0 -1.506776 -0.180092 -0.117763 11 6 0 -0.868055 -1.539337 0.288043 12 6 0 -1.386566 0.832400 1.046614 13 6 0 -2.976735 -0.397447 -0.489793 14 6 0 -0.780998 -2.488792 -0.909509 15 6 0 0.497287 -1.351503 0.898623 16 6 0 -3.935080 -0.763237 0.453398 17 6 0 -3.420949 -0.238087 -1.803028 18 6 0 2.667192 -0.933255 1.068203 19 6 0 -5.270594 -0.966982 0.153579 20 6 0 -4.752789 -0.433566 -2.157612 21 6 0 -3.305092 2.437259 1.415132 22 6 0 2.412899 -1.173479 2.391039 23 6 0 -5.652848 -0.794721 -1.168242 24 6 0 3.972006 -0.574704 0.480962 25 6 0 -2.990807 3.609100 -0.287614 26 6 0 5.155205 -0.656938 1.226936 27 6 0 4.032807 -0.142525 -0.849984 28 6 0 6.372115 -0.307440 0.663509 29 6 0 5.245536 0.207912 -1.424364 30 6 0 6.418617 0.127273 -0.666466 31 6 0 7.679469 0.488947 -1.256825 32 1 0 -1.521044 -1.972791 1.052905 33 1 0 -0.341797 1.141626 1.130342 34 1 0 -1.716904 0.404708 1.993137 35 1 0 -0.119882 -2.067936 -1.667720 36 1 0 -1.769807 -2.646383 -1.346177 37 1 0 -0.382335 -3.454334 -0.591196 38 1 0 -1.022343 1.242985 -1.338825 39 1 0 -2.695043 0.037857 -2.558821 40 1 0 -5.980999 -1.246570 0.921236 41 1 0 -5.094879 -0.310862 -3.178014 42 1 0 -3.674087 1.982399 2.323919 43 1 0 3.091591 -1.142410 3.230395 44 1 0 -3.111869 4.367472 -1.047607 45 1 0 5.131983 -1.007602 2.252992 46 1 0 3.116195 -0.083425 -1.424863 47 1 0 7.285975 -0.374146 1.242923 48 1 0 5.290023 0.544539 -2.454035 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.442081 0.000000 3 F 8.737800 4.679085 0.000000 4 O 4.531130 4.239821 6.295148 0.000000 5 N 4.971443 3.362563 6.046483 2.987592 0.000000 6 N 2.561289 5.340834 8.681862 3.079093 4.875453 7 N 5.882540 4.487737 6.304130 2.864999 1.348945 8 N 7.040449 4.503369 5.882947 4.817868 2.186598 9 N 9.364259 12.863546 15.751047 9.520026 11.266397 10 C 3.801405 2.864519 5.660962 1.406915 2.463467 11 C 2.835115 3.117013 6.350622 2.386584 3.818293 12 C 3.566523 2.875461 6.369858 2.405958 1.450606 13 C 4.987980 2.363940 4.129157 2.416545 2.827167 14 C 3.955275 4.144659 6.365786 2.812697 5.007551 15 C 1.745150 4.161890 7.819537 2.981655 4.307556 16 C 5.222569 1.351857 3.585105 3.725747 3.281597 17 C 6.217676 3.612189 3.610666 2.754272 3.635203 18 C 2.535471 6.259291 9.941612 4.323925 5.693292 19 C 6.533701 2.337254 2.342460 4.862432 4.317385 20 C 7.371349 4.107575 2.352035 4.143888 4.594754 21 C 5.815814 3.385012 5.776296 4.225260 1.341759 22 C 1.715676 6.009226 10.127451 5.046728 5.828061 23 C 7.478089 3.588646 1.339949 4.991938 4.853650 24 C 3.981787 7.640495 11.095692 5.128316 6.697715 25 C 7.005122 4.997203 6.176574 4.080559 2.086462 26 C 4.700074 8.730226 12.400467 6.496485 7.835907 27 C 4.972701 8.056653 11.023235 4.852185 6.793838 28 C 6.075342 10.005175 13.501721 7.426074 8.880989 29 C 6.290401 9.421376 12.243512 6.033893 7.973559 30 C 6.757204 10.314464 13.429659 7.226449 8.941292 31 C 8.191429 11.713752 14.694986 8.465683 10.203563 32 H 2.790783 2.390957 6.066343 3.303864 4.042973 33 H 3.263907 3.868372 7.410902 2.535619 2.078889 34 H 3.212120 2.281895 6.429717 3.349671 2.061072 35 H 4.399581 4.973680 6.907221 2.505408 5.189791 36 H 4.821342 3.961368 5.431766 3.115421 5.133747 37 H 3.896146 4.681879 7.063872 3.834505 5.915788 38 H 5.155917 4.538137 6.324745 0.973335 2.546775 39 H 6.416584 4.489224 4.495011 2.347159 3.911042 40 H 6.951146 2.580439 2.607901 5.832203 4.986122 41 H 8.323963 5.190474 2.589806 4.773576 5.425865 42 H 5.672937 2.965316 5.832573 4.872157 2.128780 43 H 2.451900 6.815730 11.087369 6.078606 6.625197 44 H 7.961303 5.996650 6.595663 4.684104 3.127179 45 H 4.426122 8.703275 12.638481 6.986202 8.062641 46 H 4.903037 7.432600 10.096282 3.925024 6.126018 47 H 6.777007 10.867081 14.498510 8.465761 9.792065 48 H 7.116419 9.899542 12.362506 6.202350 8.292127 6 7 8 9 10 6 N 0.000000 7 N 5.224664 0.000000 8 N 7.048973 2.254052 0.000000 9 N 7.631552 10.971834 13.063773 0.000000 10 C 3.212576 2.970360 4.412131 10.389283 0.000000 11 C 2.487624 4.469487 5.834716 10.062019 1.555696 12 C 3.589438 2.427256 3.601526 10.473706 1.547696 13 C 4.647549 3.295523 4.151646 11.812390 1.531806 14 C 2.990152 5.402394 6.896361 10.073604 2.546313 15 C 1.295860 4.945213 6.475258 8.886208 2.534070 16 C 5.514354 4.082933 4.242554 12.926522 2.561825 17 C 5.450178 3.622379 4.528038 12.173943 2.550988 18 C 1.380530 6.095978 7.850034 6.880694 4.404064 19 C 6.839730 4.973738 4.702649 14.216217 3.854756 20 C 6.787272 4.591330 4.962942 13.524063 3.842114 21 C 6.100416 2.198837 1.322343 12.531477 3.526220 22 C 2.315447 6.489079 7.943362 7.780844 4.758650 23 C 7.361033 5.160562 5.024094 14.460475 4.321018 24 C 2.460083 6.872218 8.788700 5.405753 5.525508 25 C 6.531927 1.322063 1.355388 12.123918 4.072980 26 C 3.740003 8.065272 9.894205 4.848651 6.813045 27 C 2.839773 6.701413 8.799210 4.850145 5.587892 28 C 4.877734 8.957835 10.875651 3.525472 7.918555 29 C 4.224349 7.747909 9.886595 3.525981 6.888502 30 C 5.070185 8.815138 10.871461 2.613753 7.950308 31 C 6.474580 9.974977 12.057152 1.175323 9.280742 32 H 3.328303 4.934896 5.914534 10.957521 2.141130 33 H 3.032585 2.720137 4.205091 9.502214 2.159138 34 H 3.993954 3.302246 3.914639 11.081026 2.200464 35 H 2.746933 5.335128 7.092963 9.279256 2.808879 36 H 4.029947 5.490484 6.787605 11.033912 2.767811 37 H 3.213870 6.408877 7.849335 10.097115 3.494163 38 H 3.795863 2.055525 4.153830 9.751158 1.936702 39 H 5.211968 3.579820 4.910320 11.458626 2.723646 40 H 7.582796 5.776930 5.183762 15.067233 4.715461 41 H 7.523655 5.206576 5.608328 13.922638 4.717703 42 H 6.399626 3.226222 2.154567 13.088276 3.916045 43 H 3.358218 7.318826 8.669934 7.744144 5.768986 44 H 7.265541 2.101873 2.150596 12.372065 4.911341 45 H 4.093417 8.453190 10.123504 5.652262 7.097772 46 H 2.465515 5.941660 8.100989 5.669247 4.805175 47 H 5.843091 9.912382 11.767657 3.501621 8.899528 48 H 4.859364 7.900163 10.102041 3.501969 7.223554 11 12 13 14 15 11 C 0.000000 12 C 2.543505 0.000000 13 C 2.521006 2.530159 0.000000 14 C 1.530742 3.901723 3.061232 0.000000 15 C 1.507398 2.887946 3.860925 2.489333 0.000000 16 C 3.168014 3.064782 1.393499 3.844904 4.493346 17 C 3.547266 3.661300 1.395460 3.582372 4.887861 18 C 3.670689 4.421646 5.879486 4.268613 2.216343 19 C 4.441623 4.372751 2.449507 4.858243 5.828498 20 C 4.721770 4.816762 2.436657 4.642934 6.143816 21 C 4.798207 2.528264 3.431051 6.003414 5.392549 22 C 3.914218 4.501884 6.160322 4.777514 2.434865 23 C 5.056626 5.074867 2.789212 5.164469 6.511996 24 C 4.939021 5.569039 7.018460 5.309255 3.584903 25 C 5.598559 3.473301 4.011669 6.515695 6.179121 26 C 6.159530 6.711588 8.315223 6.569520 4.720848 27 C 5.221555 5.823845 7.023418 5.355486 4.125428 28 C 7.353816 7.851314 9.420148 7.641970 5.971511 29 C 6.584923 7.104962 8.297326 6.622416 5.511253 30 C 7.535534 8.022016 9.411651 7.664028 6.300669 31 C 8.919682 9.360384 10.720481 8.975916 7.721202 32 H 1.095121 2.808419 2.642093 2.159859 2.117419 33 H 2.859017 1.092782 3.454921 4.187341 2.640729 34 H 2.721618 1.089930 2.897510 4.204000 3.030657 35 H 2.159673 4.169418 3.512784 1.090448 2.735012 36 H 2.170111 4.239605 2.692170 1.092363 3.443190 37 H 2.162452 4.697551 4.010705 1.092029 2.723085 38 H 3.226736 2.447766 2.689149 3.764136 3.747908 39 H 3.732300 3.916960 2.133007 3.573199 4.906649 40 H 5.160314 5.044467 3.426020 5.651084 6.479175 41 H 5.602566 5.736385 3.423532 5.338451 6.998158 42 H 4.941784 2.861251 3.750592 6.230294 5.526909 43 H 4.949120 5.359353 7.156769 5.826534 3.494467 44 H 6.458255 4.456362 4.799361 7.242954 7.037079 45 H 6.335947 6.879857 8.581751 6.867218 4.840763 46 H 4.574710 5.217450 6.172257 4.608632 3.723612 47 H 8.292025 8.758268 10.407981 8.612825 6.867318 48 H 7.055740 7.544153 8.548969 6.960169 6.148627 16 17 18 19 20 16 C 0.000000 17 C 2.373094 0.000000 18 C 6.633015 6.767030 0.000000 19 C 1.383835 2.789406 7.990376 0.000000 20 C 2.755850 1.392027 8.106275 2.427809 0.000000 21 C 3.400734 4.186579 6.866506 4.128385 4.806450 22 C 6.649781 7.245615 1.368308 8.005306 8.519670 23 C 2.362506 2.386246 8.616493 1.386724 1.385422 24 C 7.909382 7.745044 1.475110 9.256711 9.116142 25 C 4.534102 4.157204 7.381340 5.131530 4.790055 26 C 9.123757 9.105303 2.508337 10.485490 10.472507 27 C 8.097612 7.515045 2.483868 9.393622 8.887142 28 C 10.319407 10.099144 3.779137 11.672518 11.477723 29 C 9.420872 8.686211 3.763378 10.698563 10.045678 30 C 10.452089 9.911727 4.266965 11.768922 11.284431 31 C 11.806379 11.137603 5.705378 13.107750 12.498940 32 H 2.765863 3.843851 4.315344 3.984916 4.808410 33 H 4.122916 4.470955 3.655545 5.449158 5.722650 34 H 2.941972 4.210442 4.676104 4.230156 5.210376 35 H 4.555998 3.776732 4.067009 5.573066 4.937103 36 H 3.387199 2.955481 5.333948 4.162350 3.801731 37 H 4.577683 4.587588 4.290578 5.535042 5.538914 38 H 3.964976 2.856987 4.913499 5.015861 4.171027 39 H 3.354536 1.083655 6.546138 3.873019 2.148843 40 H 2.153663 3.872016 8.655113 1.082655 3.413031 41 H 3.838872 2.167470 8.869469 3.400130 1.083191 42 H 3.332489 4.693221 7.091522 3.994754 5.204288 43 H 7.565024 8.280479 2.213353 8.911998 9.542923 44 H 5.408777 4.677324 8.122309 5.878719 5.193717 45 H 9.247155 9.497162 2.735771 10.612388 10.839357 46 H 7.328744 6.549899 2.671927 8.579649 7.910779 47 H 11.255524 11.132590 4.655780 12.617668 12.509956 48 H 9.760429 8.770253 4.633496 10.982302 10.094683 21 22 23 24 25 21 C 0.000000 22 C 6.832660 0.000000 23 C 4.757254 8.824297 0.000000 24 C 7.930999 2.537270 9.767605 0.000000 25 C 2.090773 7.697290 5.220690 8.159392 0.000000 26 C 9.010333 3.023606 11.071128 1.401142 9.319359 27 C 8.101284 3.767120 9.712804 1.400676 7.982612 28 C 10.086954 4.405652 12.173434 2.421833 10.193538 29 C 9.281485 4.948674 10.947403 2.421701 8.983185 30 C 10.208800 5.204428 12.117018 2.792001 10.040115 31 C 11.471524 6.618711 13.394265 4.230431 11.159279 32 H 4.771014 4.231479 4.836646 5.696961 5.925766 33 H 3.246673 3.812797 6.102474 4.687897 3.887966 34 H 2.643424 4.438950 5.188892 5.967379 4.134341 35 H 6.320310 4.867089 5.699497 4.856967 6.509657 36 H 5.985427 5.799247 4.305615 6.371712 6.460840 37 H 6.875953 4.680743 5.931681 5.329360 7.535807 38 H 3.771142 5.617123 5.061909 5.617752 3.252444 39 H 4.682049 7.215228 3.372760 7.352894 4.242597 40 H 4.579848 8.521924 2.162815 9.985367 5.829245 41 H 5.643801 9.387502 2.141176 9.780906 5.305434 42 H 1.081179 6.856783 4.880889 8.270308 3.151687 43 H 7.551607 1.079865 9.794596 2.942244 8.482264 44 H 3.134986 8.546899 5.754942 8.771711 1.080450 45 H 9.151683 2.727634 11.316481 2.161720 9.682372 46 H 7.460050 4.030378 8.801586 2.146144 7.226586 47 H 10.959213 5.069909 13.168286 3.406347 11.127490 48 H 9.613992 5.891025 11.099248 3.406477 9.091592 26 27 28 29 30 26 C 0.000000 27 C 2.416194 0.000000 28 C 1.385810 2.791096 0.000000 29 C 2.790254 1.386878 2.427753 0.000000 30 C 2.407524 2.408020 1.399990 1.398940 0.000000 31 C 3.722101 3.723228 2.455828 2.455827 1.438429 32 H 6.806913 6.149481 8.076322 7.528541 8.390753 33 H 5.784566 4.970704 6.884355 6.214228 7.068284 34 H 6.995716 6.437544 8.228444 7.758454 8.563712 35 H 6.180331 4.649809 7.118989 5.833216 6.969464 36 H 7.650791 6.339230 8.706342 7.574177 8.672109 37 H 6.464934 5.525262 7.556442 6.766029 7.686776 38 H 6.953771 5.264327 7.816083 6.353345 7.554122 39 H 8.743059 6.943819 9.628914 8.023010 9.308480 40 H 11.155992 10.229000 12.391441 11.560815 12.576117 41 H 11.161880 9.421396 12.093356 10.500885 11.792389 42 H 9.280402 8.601463 10.436785 9.836569 10.688619 43 H 2.916853 4.305246 4.248283 5.303737 5.278894 44 H 9.937945 8.451362 10.711147 9.342917 10.438138 45 H 1.084571 3.403675 2.134153 3.874702 3.386237 46 H 3.393894 1.083585 3.874596 2.149179 3.394931 47 H 2.149514 3.875179 1.084117 3.408314 2.156269 48 H 3.874439 2.150728 3.408207 1.084214 2.154818 31 32 33 34 35 31 C 0.000000 32 H 9.800227 0.000000 33 H 8.394360 3.331098 0.000000 34 H 9.942896 2.564157 1.782801 0.000000 35 H 8.218051 3.061717 4.263764 4.697481 0.000000 36 H 9.956260 2.504237 4.745668 4.523602 1.777708 37 H 8.999179 2.488915 4.907972 4.832397 1.774791 38 H 8.734806 4.038600 2.563240 3.505295 3.447435 39 H 10.465619 4.297155 4.512870 4.670295 3.443818 40 H 13.941462 4.520612 6.127626 4.696616 6.459878 41 H 12.942745 5.782299 6.577495 6.218003 5.488068 42 H 11.998140 4.679166 3.638087 2.535565 6.706025 43 H 6.621563 5.167921 4.627656 5.200578 5.929729 44 H 11.469076 6.865989 4.777325 5.186091 7.123974 45 H 4.587827 6.828951 5.986802 6.997813 6.639154 46 H 4.602100 5.586861 4.470742 5.939683 3.803874 47 H 2.673669 8.952953 7.777734 9.067594 8.135569 48 H 2.673174 8.063883 6.702363 8.300236 6.058910 36 37 38 39 40 36 H 0.000000 37 H 1.774222 0.000000 38 H 3.960548 4.799309 0.000000 39 H 3.087347 4.627696 2.395548 0.000000 40 H 4.983450 6.205378 5.991163 4.955609 0.000000 41 H 4.457172 6.227449 4.731027 2.502842 4.297046 42 H 6.206569 6.992253 4.581939 5.346113 4.208991 43 H 6.843986 5.658420 6.594871 8.270017 9.362423 44 H 7.147337 8.296946 3.770059 4.604680 6.604976 45 H 7.954516 6.669603 7.472751 9.247100 11.195046 46 H 5.517967 4.929273 4.346753 5.922082 9.466574 47 H 9.688844 8.464900 8.849219 10.688485 13.299519 48 H 7.826272 7.185875 6.448060 8.001811 11.901112 41 42 43 44 45 41 H 0.000000 42 H 6.127721 0.000000 43 H 10.429644 7.507365 0.000000 44 H 5.509789 4.167954 9.335042 0.000000 45 H 11.600430 9.300107 2.266426 10.380099 0.000000 46 H 8.399226 8.026762 4.774252 7.664306 4.294661 47 H 13.146644 11.262540 4.704586 11.655240 2.461948 48 H 10.445192 10.259218 6.323895 9.337272 4.958853 46 47 48 46 H 0.000000 47 H 4.958696 0.000000 48 H 2.485772 4.300617 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2892651 0.0617278 0.0598282 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3107.3784134498 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : TetraHydroFuran, Eps= 7.425700 Eps(inf)= 1.974025 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-44069.chk" B after Tr= 0.000428 0.000146 -0.000220 Rot= 1.000000 -0.000006 -0.000012 -0.000010 Ang= -0.00 deg. ExpMin= 1.17D-01 ExpMax= 2.19D+04 ExpMxC= 3.30D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 1009 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 1009 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= 41403675. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 232. Iteration 1 A*A^-1 deviation from orthogonality is 3.00D-15 for 2518 978. Iteration 1 A^-1*A deviation from unit magnitude is 4.00D-15 for 232. Iteration 1 A^-1*A deviation from orthogonality is 2.11D-15 for 2277 86. Error on total polarization charges = 0.00946 SCF Done: E(RM062X) = -1794.87932459 A.U. after 10 cycles NFock= 10 Conv=0.84D-08 -V/T= 2.0070 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000038710 0.000000834 0.000002575 2 9 0.000002201 -0.000003706 -0.000000263 3 9 0.000002750 0.000001761 0.000001118 4 8 0.000005233 -0.000001965 0.000005642 5 7 0.000015059 0.000010319 0.000019851 6 7 0.000003148 0.000007330 -0.000011938 7 7 -0.000001971 -0.000002511 -0.000000509 8 7 0.000000398 -0.000004633 0.000005517 9 7 -0.035992437 -0.010319491 0.016843956 10 6 0.000002188 0.000003173 -0.000005875 11 6 -0.000000520 -0.000001623 -0.000004033 12 6 -0.000002683 -0.000006046 -0.000005475 13 6 -0.000004058 0.000010019 0.000008185 14 6 0.000009271 -0.000002010 -0.000002094 15 6 0.000018415 -0.000002158 -0.000015368 16 6 -0.000002250 0.000003993 0.000000402 17 6 0.000001647 -0.000007697 -0.000002358 18 6 0.000014191 -0.000000880 -0.000043908 19 6 0.000000890 -0.000000627 0.000000351 20 6 0.000000558 0.000002696 0.000000321 21 6 -0.000009338 -0.000007347 -0.000002568 22 6 -0.000012755 0.000001063 0.000027955 23 6 -0.000002609 0.000000021 -0.000000217 24 6 -0.000100399 -0.000023179 0.000046611 25 6 -0.000000110 -0.000001214 0.000003619 26 6 0.000168625 0.000017545 -0.000007788 27 6 0.000101702 0.000058370 -0.000114373 28 6 -0.000012530 -0.000136292 0.000418603 29 6 -0.000373765 0.000029009 -0.000246230 30 6 0.000899948 0.000257201 -0.000415186 31 6 0.035218901 0.010103071 -0.016483736 32 1 -0.000008969 0.000000958 -0.000008930 33 1 -0.000000080 0.000002737 -0.000000855 34 1 0.000003444 -0.000003703 0.000002188 35 1 -0.000003149 0.000003711 -0.000004073 36 1 0.000000333 0.000000030 0.000001145 37 1 0.000002639 0.000001518 -0.000004801 38 1 -0.000006388 0.000001443 -0.000002538 39 1 -0.000001004 0.000003485 0.000000516 40 1 0.000000281 -0.000001020 -0.000000074 41 1 -0.000000261 0.000002801 0.000000729 42 1 0.000002382 -0.000000221 0.000005489 43 1 0.000001976 -0.000004727 0.000003157 44 1 -0.000000328 0.000000993 0.000005819 45 1 0.000019654 0.000002146 -0.000013157 46 1 0.000013141 0.000005717 -0.000010975 47 1 -0.000009464 -0.000001323 -0.000006964 48 1 -0.000002619 0.000000429 0.000010539 ------------------------------------------------------------------- Cartesian Forces: Max 0.035992437 RMS 0.004788110 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.041057451 RMS 0.002547109 Search for a local minimum. Step number 185 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 63 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Use linear search instead of GDIIS. Skip linear search -- no minimum in search direction. Steepest descent instead of Quadratic search. Steepest descent step scaled to max of 0.05000. Iteration 1 RMS(Cart)= 0.00313881 RMS(Int)= 0.00000014 Iteration 2 RMS(Cart)= 0.00000028 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29785 0.00002 0.00000 0.00002 0.00002 3.29788 R2 3.24216 -0.00004 0.00000 -0.00005 -0.00005 3.24211 R3 2.55464 0.00000 0.00000 0.00000 0.00000 2.55464 R4 2.53214 -0.00000 0.00000 -0.00000 -0.00000 2.53213 R5 2.65868 -0.00000 0.00000 -0.00000 -0.00000 2.65868 R6 1.83934 0.00000 0.00000 0.00000 0.00000 1.83934 R7 2.54914 0.00000 0.00000 0.00000 0.00000 2.54914 R8 2.74125 -0.00000 0.00000 -0.00001 -0.00001 2.74124 R9 2.53556 0.00000 0.00000 0.00000 0.00000 2.53556 R10 2.44882 -0.00002 0.00000 -0.00003 -0.00003 2.44879 R11 2.60882 -0.00002 0.00000 -0.00002 -0.00002 2.60880 R12 2.49834 -0.00000 0.00000 -0.00000 -0.00000 2.49834 R13 2.49887 -0.00000 0.00000 -0.00000 -0.00000 2.49886 R14 2.56131 0.00000 0.00000 0.00000 0.00000 2.56131 R15 2.22104 -0.04106 0.00000 -0.05000 -0.05000 2.17104 R16 2.93984 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2.62053 R35 2.04592 -0.00000 0.00000 -0.00000 -0.00000 2.04592 R36 2.61807 0.00000 0.00000 0.00000 0.00000 2.61807 R37 2.04693 -0.00000 0.00000 -0.00000 -0.00000 2.04693 R38 2.04313 0.00000 0.00000 0.00000 0.00000 2.04313 R39 2.04065 0.00000 0.00000 0.00001 0.00001 2.04065 R40 2.64777 0.00013 0.00000 0.00015 0.00015 2.64793 R41 2.64689 0.00012 0.00000 0.00015 0.00015 2.64704 R42 2.04175 -0.00000 0.00000 -0.00000 -0.00000 2.04175 R43 2.61880 -0.00016 0.00000 -0.00019 -0.00019 2.61861 R44 2.04954 -0.00001 0.00000 -0.00002 -0.00002 2.04953 R45 2.62082 -0.00015 0.00000 -0.00019 -0.00019 2.62063 R46 2.04768 -0.00001 0.00000 -0.00001 -0.00001 2.04767 R47 2.64560 0.00030 0.00000 0.00037 0.00037 2.64597 R48 2.04869 -0.00001 0.00000 -0.00001 -0.00001 2.04867 R49 2.64361 0.00031 0.00000 0.00038 0.00038 2.64399 R50 2.04887 -0.00001 0.00000 -0.00001 -0.00001 2.04885 R51 2.71824 -0.00088 0.00000 -0.00107 -0.00107 2.71716 A1 1.56069 0.00000 0.00000 0.00001 0.00001 1.56070 A2 1.87640 -0.00000 0.00000 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0.00000 1.25947 D48 -3.04157 0.00000 0.00000 0.00000 0.00000 -3.04156 D49 0.10155 0.00000 0.00000 0.00001 0.00001 0.10156 D50 1.18371 0.00001 0.00000 0.00001 0.00001 1.18371 D51 -1.95636 0.00001 0.00000 0.00001 0.00001 -1.95635 D52 -0.93516 0.00000 0.00000 0.00000 0.00000 -0.93516 D53 2.20796 0.00000 0.00000 0.00001 0.00001 2.20796 D54 1.10737 -0.00000 0.00000 -0.00000 -0.00000 1.10737 D55 -0.99353 -0.00000 0.00000 -0.00000 -0.00000 -0.99353 D56 -3.08651 -0.00000 0.00000 -0.00000 -0.00000 -3.08652 D57 -1.06037 -0.00000 0.00000 -0.00000 -0.00000 -1.06038 D58 3.12191 -0.00000 0.00000 -0.00000 -0.00000 3.12191 D59 1.02893 -0.00000 0.00000 -0.00000 -0.00000 1.02892 D60 -3.12708 -0.00000 0.00000 -0.00000 -0.00000 -3.12709 D61 1.05520 -0.00000 0.00000 -0.00000 -0.00000 1.05520 D62 -1.03779 -0.00000 0.00000 -0.00000 -0.00000 -1.03779 D63 1.85915 0.00001 0.00000 0.00001 0.00001 1.85915 D64 -1.28445 0.00001 0.00000 0.00001 0.00001 -1.28444 D65 -2.26093 0.00001 0.00000 0.00001 0.00001 -2.26092 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0.02088 D103 0.00792 0.00000 0.00000 0.00000 0.00000 0.00792 D104 -3.12080 0.00000 0.00000 0.00000 0.00000 -3.12080 D105 3.13519 -0.00000 0.00000 -0.00000 -0.00000 3.13519 D106 -0.00371 -0.00000 0.00000 -0.00000 -0.00000 -0.00371 D107 -0.00632 -0.00000 0.00000 -0.00000 -0.00000 -0.00632 D108 3.13796 -0.00000 0.00000 -0.00000 -0.00000 3.13796 D109 -0.00424 0.00000 0.00000 0.00000 0.00000 -0.00424 D110 -3.13944 0.00000 0.00000 0.00000 0.00000 -3.13944 D111 3.12464 0.00000 0.00000 0.00000 0.00000 3.12464 D112 -0.01056 -0.00000 0.00000 -0.00000 -0.00000 -0.01056 D113 0.00108 0.00000 0.00000 0.00000 0.00000 0.00109 D114 -3.13893 0.00000 0.00000 0.00000 0.00000 -3.13893 D115 3.13995 0.00000 0.00000 0.00000 0.00000 3.13995 D116 -0.00007 0.00000 0.00000 0.00000 0.00000 -0.00007 D117 -0.00111 -0.00000 0.00000 -0.00000 -0.00000 -0.00111 D118 -3.13965 -0.00000 0.00000 -0.00000 -0.00000 -3.13965 D119 3.13413 -0.00000 0.00000 -0.00000 -0.00000 3.13413 D120 -0.00441 -0.00000 0.00000 -0.00000 -0.00000 -0.00441 D121 0.00268 0.00000 0.00000 0.00000 0.00000 0.00268 D122 3.14122 0.00000 0.00000 0.00000 0.00000 3.14122 D123 -3.14048 -0.00000 0.00000 -0.00000 -0.00000 -3.14048 D124 -0.00194 0.00000 0.00000 0.00000 0.00000 -0.00194 Item Value Threshold Converged? Maximum Force 0.041057 0.000002 NO RMS Force 0.002547 0.000001 NO Maximum Displacement 0.044423 0.000006 NO RMS Displacement 0.003139 0.000004 NO Predicted change in Energy=-1.966374D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.754987 -1.551403 2.612822 2 9 0 -3.555088 -0.922671 1.741121 3 9 0 -6.938988 -0.985844 -1.489833 4 8 0 -0.783723 0.306547 -1.222756 5 7 0 -2.201543 2.003533 0.786150 6 7 0 1.568807 -1.038651 0.239003 7 7 0 -1.991989 2.743220 -0.322274 8 7 0 -3.826867 3.466147 0.769217 9 7 0 8.686298 0.778243 -1.728698 10 6 0 -1.506225 -0.180006 -0.117919 11 6 0 -0.867422 -1.539227 0.287834 12 6 0 -1.385977 0.832490 1.046451 13 6 0 -2.976200 -0.397423 -0.489845 14 6 0 -0.780398 -2.488670 -0.909729 15 6 0 0.497949 -1.351338 0.898326 16 6 0 -3.934460 -0.763251 0.453417 17 6 0 -3.420516 -0.238086 -1.803050 18 6 0 2.667804 -0.933002 1.067783 19 6 0 -5.269986 -0.967053 0.153696 20 6 0 -4.752372 -0.433624 -2.157536 21 6 0 -3.304549 2.437261 1.415100 22 6 0 2.413631 -1.173253 2.390645 23 6 0 -5.652344 -0.794813 -1.168098 24 6 0 3.972513 -0.574389 0.480473 25 6 0 -2.990434 3.609107 -0.287675 26 6 0 5.155808 -0.656610 1.226449 27 6 0 4.033106 -0.142163 -0.850548 28 6 0 6.372608 -0.307083 0.663049 29 6 0 5.245637 0.208345 -1.425065 30 6 0 6.418922 0.127716 -0.667111 31 6 0 7.679209 0.489326 -1.257332 32 1 0 -1.520343 -1.972715 1.052734 33 1 0 -0.341216 1.141763 1.130104 34 1 0 -1.716228 0.404784 1.992997 35 1 0 -0.119350 -2.067780 -1.667981 36 1 0 -1.769228 -2.646302 -1.346332 37 1 0 -0.381670 -3.454197 -0.591449 38 1 0 -1.021939 1.243094 -1.339012 39 1 0 -2.694676 0.037886 -2.558897 40 1 0 -5.980324 -1.246669 0.921406 41 1 0 -5.094542 -0.310939 -3.177913 42 1 0 -3.673459 1.982390 2.323916 43 1 0 3.092382 -1.142162 3.229957 44 1 0 -3.111585 4.367469 -1.047663 45 1 0 5.132650 -1.007301 2.252488 46 1 0 3.116422 -0.083111 -1.425310 47 1 0 7.286507 -0.373760 1.242392 48 1 0 5.290004 0.544994 -2.454726 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.442062 0.000000 3 F 8.737785 4.679085 0.000000 4 O 4.531144 4.239812 6.295149 0.000000 5 N 4.971456 3.362547 6.046475 2.987588 0.000000 6 N 2.561295 5.340797 8.681834 3.079073 4.875427 7 N 5.882555 4.487720 6.304119 2.864987 1.348945 8 N 7.040460 4.503352 5.882927 4.817858 2.186596 9 N 9.337116 12.836833 15.726367 9.495250 11.241481 10 C 3.801416 2.864510 5.660957 1.406914 2.463463 11 C 2.835124 3.117007 6.350611 2.386581 3.818292 12 C 3.566538 2.875448 6.369852 2.405956 1.450603 13 C 4.987983 2.363939 4.129153 2.416545 2.827162 14 C 3.955281 4.144667 6.365787 2.812692 5.007549 15 C 1.745162 4.161871 7.819522 2.981653 4.307552 16 C 5.222560 1.351858 3.585102 3.725744 3.281586 17 C 6.217680 3.612189 3.610664 2.754277 3.635204 18 C 2.535436 6.259223 9.941561 4.323897 5.693250 19 C 6.533687 2.337255 2.342458 4.862431 4.317375 20 C 7.371347 4.107576 2.352033 4.143893 4.594753 21 C 5.815825 3.384997 5.776282 4.225257 1.341760 22 C 1.715652 6.009184 10.127424 5.046736 5.828054 23 C 7.478080 3.588646 1.339947 4.991939 4.853643 24 C 3.981701 7.640374 11.095596 5.128237 6.697618 25 C 7.005136 4.997185 6.176556 4.080546 2.086460 26 C 4.699990 8.730142 12.400430 6.496483 7.835869 27 C 4.972621 8.056465 11.023036 4.851981 6.793647 28 C 6.075164 10.005016 13.501637 7.426027 8.880888 29 C 6.290245 9.421077 12.243176 6.033552 7.973247 30 C 6.757037 10.314251 13.429469 7.226258 8.941089 31 C 8.190696 11.712979 14.694280 8.464976 10.202838 32 H 2.790789 2.390953 6.066323 3.303861 4.042975 33 H 3.263933 3.868360 7.410897 2.535616 2.078887 34 H 3.212126 2.281882 6.429711 3.349670 2.061071 35 H 4.399589 4.973685 6.907227 2.505403 5.189786 36 H 4.821345 3.961383 5.431770 3.115414 5.133745 37 H 3.896148 4.681890 7.063871 3.834500 5.915787 38 H 5.155936 4.538127 6.324744 0.973336 2.546772 39 H 6.416595 4.489223 4.495009 2.347167 3.911047 40 H 6.951127 2.580441 2.607900 5.832201 4.986110 41 H 8.323963 5.190475 2.589805 4.773582 5.425866 42 H 5.672945 2.965307 5.832562 4.872157 2.128781 43 H 2.451886 6.815693 11.087346 6.078618 6.625197 44 H 7.961318 5.996632 6.595642 4.684089 3.127177 45 H 4.426038 8.703186 12.638428 6.986199 8.062608 46 H 4.902935 7.432375 10.096057 3.924792 6.125797 47 H 6.776849 10.866933 14.498428 8.465718 9.791975 48 H 7.116270 9.899234 12.362149 6.201997 8.291797 6 7 8 9 10 6 N 0.000000 7 N 5.224638 0.000000 8 N 7.048945 2.254053 0.000000 9 N 7.604711 10.948287 13.040081 0.000000 10 C 3.212552 2.970349 4.412121 10.363416 0.000000 11 C 2.487603 4.469479 5.834708 10.035469 1.555696 12 C 3.589413 2.427251 3.601521 10.447732 1.547696 13 C 4.647525 3.295510 4.151631 11.786892 1.531805 14 C 2.990134 5.402382 6.896353 10.047973 2.546315 15 C 1.295845 4.945206 6.475250 8.859200 2.534066 16 C 5.514324 4.082919 4.242536 12.900441 2.561821 17 C 5.450158 3.622371 4.528026 12.149625 2.550989 18 C 1.380518 6.095944 7.849993 6.853535 4.404022 19 C 6.839700 4.973725 4.702629 14.190396 3.854752 20 C 6.787250 4.591322 4.962928 13.500014 3.842112 21 C 6.100391 2.198839 1.322341 12.506647 3.526216 22 C 2.315471 6.489082 7.943354 7.753946 4.758646 23 C 7.361006 5.160552 5.024076 14.435562 4.321014 24 C 2.460010 6.872133 8.788608 5.378645 5.525413 25 C 6.531900 1.322063 1.355389 12.101091 4.072968 26 C 3.739997 8.065258 9.894171 4.822454 6.813014 27 C 2.839645 6.701215 8.799018 4.823950 5.587698 28 C 4.877655 8.957773 10.875561 3.500221 7.918464 29 C 4.224121 7.747578 9.886277 3.500732 6.888185 30 C 5.070017 8.814941 10.871262 2.586726 7.950111 31 C 6.473851 9.974289 12.056456 1.148864 9.280003 32 H 3.328285 4.934890 5.914528 10.930675 2.141130 33 H 3.032565 2.720132 4.205088 9.476334 2.159139 34 H 3.993927 3.302243 3.914636 11.054548 2.200466 35 H 2.746920 5.335112 7.092951 9.254349 2.808880 36 H 4.029926 5.490470 6.787595 11.008712 2.767812 37 H 3.213857 6.408866 7.849328 10.071491 3.494165 38 H 3.795847 2.055512 4.153819 9.727169 1.936702 39 H 5.211954 3.579816 4.910313 11.435206 2.723649 40 H 7.582764 5.776917 5.183741 15.041048 4.715456 41 H 7.523636 5.206572 5.608316 13.899572 4.717703 42 H 6.399602 3.226225 2.154566 13.062820 3.916046 43 H 3.358243 7.318837 8.669934 7.718039 5.768987 44 H 7.265515 2.101873 2.150596 12.350563 4.911326 45 H 4.093419 8.453182 10.123476 5.627293 7.097740 46 H 2.465382 5.941439 8.100768 5.644245 4.804948 47 H 5.843027 9.912327 11.767577 3.480503 8.899446 48 H 4.859158 7.899808 10.101697 3.480853 7.223228 11 12 13 14 15 11 C 0.000000 12 C 2.543509 0.000000 13 C 2.521002 2.530158 0.000000 14 C 1.530743 3.901726 3.061236 0.000000 15 C 1.507395 2.887944 3.860918 2.489329 0.000000 16 C 3.168010 3.064775 1.393498 3.844912 4.493334 17 C 3.547260 3.661302 1.395460 3.582370 4.887855 18 C 3.670646 4.421600 5.879441 4.268577 2.216300 19 C 4.441616 4.372744 2.449506 4.858250 5.828484 20 C 4.721762 4.816762 2.436655 4.642932 6.143807 21 C 4.798206 2.528263 3.431044 6.003413 5.392544 22 C 3.914212 4.501876 6.160310 4.777511 2.434865 23 C 5.056617 5.074863 2.789210 5.164472 6.511984 24 C 4.938926 5.568936 7.018365 5.309171 3.584807 25 C 5.598548 3.473295 4.011653 6.515681 6.179113 26 C 6.159489 6.711539 8.315191 6.569493 4.720800 27 C 5.221386 5.823659 7.023222 5.355317 4.125288 28 C 7.353706 7.851195 9.420061 7.641888 5.971385 29 C 6.584642 7.104663 8.296999 6.622126 5.511015 30 C 7.535345 8.021810 9.411456 7.663846 6.300485 31 C 8.918938 9.359634 10.719753 8.975201 7.720452 32 H 1.095121 2.808428 2.642086 2.159859 2.117417 33 H 2.859024 1.092783 3.454920 4.187344 2.640733 34 H 2.721623 1.089931 2.897512 4.204007 3.030652 35 H 2.159674 4.169418 3.512789 1.090449 2.735010 36 H 2.170108 4.239608 2.692175 1.092362 3.443184 37 H 2.162453 4.697556 4.010708 1.092029 2.723082 38 H 3.226735 2.447765 2.689148 3.764132 3.747909 39 H 3.732295 3.916966 2.133008 3.573192 4.906648 40 H 5.160307 5.044458 3.426019 5.651093 6.479160 41 H 5.602557 5.736387 3.423530 5.338447 6.998151 42 H 4.941788 2.861253 3.750591 6.230301 5.526907 43 H 4.949120 5.359351 7.156763 5.826535 3.494472 44 H 6.458242 4.456357 4.799342 7.242935 7.037071 45 H 6.335903 6.879814 8.581713 6.867183 4.840719 46 H 4.574511 5.217233 6.172028 4.608442 3.723450 47 H 8.291927 8.758162 10.407900 8.612748 6.867209 48 H 7.055459 7.543846 8.548628 6.959879 6.148400 16 17 18 19 20 16 C 0.000000 17 C 2.373094 0.000000 18 C 6.632959 6.766995 0.000000 19 C 1.383834 2.789406 7.990320 0.000000 20 C 2.755850 1.392026 8.106236 2.427811 0.000000 21 C 3.400721 4.186576 6.866462 4.128370 4.806444 22 C 6.649754 7.245611 1.368316 8.005275 8.519660 23 C 2.362505 2.386245 8.616444 1.386724 1.385422 24 C 7.909275 7.744963 1.475060 9.256606 9.116059 25 C 4.534084 4.157190 7.381305 5.131511 4.790040 26 C 9.123701 9.105292 2.508333 10.485435 10.472493 27 C 8.097419 7.514848 2.483842 9.393427 8.886945 28 C 10.319288 10.099093 3.779042 11.672403 11.477670 29 C 9.420556 8.685872 3.763268 10.698242 10.045339 30 C 10.451886 9.911544 4.266833 11.768722 11.284249 31 C 11.805631 11.136912 5.704678 13.107009 12.498256 32 H 2.765854 3.843838 4.315299 3.984902 4.808393 33 H 4.122911 4.470958 3.655507 5.449152 5.722650 34 H 2.941967 4.210446 4.676048 4.230149 5.210377 35 H 4.556006 3.776733 4.066983 5.573074 4.937107 36 H 3.387212 2.955476 5.333910 4.162363 3.801729 37 H 4.577691 4.587584 4.290544 5.535048 5.538910 38 H 3.964972 2.856991 4.913477 5.015858 4.171031 39 H 3.354537 1.083655 6.546115 3.873020 2.148843 40 H 2.153663 3.872017 8.655051 1.082655 3.413032 41 H 3.838871 2.167469 8.869436 3.400131 1.083191 42 H 3.332482 4.693223 7.091474 3.994743 5.204286 43 H 7.565002 8.280479 2.213371 8.911972 9.542917 44 H 5.408757 4.677306 8.122280 5.878698 5.193698 45 H 9.247092 9.497142 2.735784 10.612322 10.839330 46 H 7.328516 6.549676 2.671907 8.579420 7.910558 47 H 11.255412 11.132541 4.655713 12.617558 12.509905 48 H 9.760100 8.769895 4.633409 10.981965 10.094322 21 22 23 24 25 21 C 0.000000 22 C 6.832649 0.000000 23 C 4.757243 8.824275 0.000000 24 C 7.930901 2.537224 9.767510 0.000000 25 C 2.090773 7.697291 5.220673 8.159309 0.000000 26 C 9.010287 3.023542 11.071093 1.401223 9.319344 27 C 8.101097 3.767118 9.712607 1.400753 7.982416 28 C 10.086842 4.405489 12.173350 2.421826 10.193477 29 C 9.281179 4.948606 10.947070 2.421692 8.982856 30 C 10.208598 5.204300 12.116827 2.791920 10.039921 31 C 11.470801 6.618021 13.393553 4.229781 11.158608 32 H 4.771015 4.231465 4.836629 5.696864 5.925757 33 H 3.246673 3.812800 6.102471 4.687798 3.887961 34 H 2.643425 4.438926 5.188889 5.967268 4.134338 35 H 6.320307 4.867095 5.699504 4.856894 6.509640 36 H 5.985426 5.799240 4.305620 6.371627 6.460823 37 H 6.875954 4.680737 5.931682 5.329280 7.535794 38 H 3.771138 5.617136 5.061910 5.617679 3.252430 39 H 4.682051 7.215236 3.372760 7.352827 4.242587 40 H 4.579831 8.521885 2.162815 9.985256 5.829226 41 H 5.643797 9.387496 2.141176 9.780832 5.305422 42 H 1.081179 6.856764 4.880882 8.270205 3.151688 43 H 7.551602 1.079868 9.794578 2.942220 8.482272 44 H 3.134986 8.546905 5.754922 8.771636 1.080450 45 H 9.151642 2.727579 11.316433 2.161797 9.682362 46 H 7.459831 4.030364 8.801360 2.146219 7.226367 47 H 10.959112 5.069773 13.168205 3.406366 11.127437 48 H 9.613666 5.890969 11.098895 3.406493 9.091235 26 27 28 29 30 26 C 0.000000 27 C 2.416409 0.000000 28 C 1.385710 2.791316 0.000000 29 C 2.790473 1.386779 2.428157 0.000000 30 C 2.407528 2.408028 1.400186 1.399140 0.000000 31 C 3.721543 3.722676 2.455470 2.455475 1.437861 32 H 6.806857 6.149325 8.076191 7.528280 8.390566 33 H 5.784522 4.970527 6.884237 6.213942 7.068078 34 H 6.995644 6.437371 8.228292 7.758176 8.563504 35 H 6.180325 4.649634 7.118938 5.832910 6.969286 36 H 7.650764 6.339053 8.706265 7.573872 8.671927 37 H 6.464898 5.525120 7.556346 6.765775 7.686604 38 H 6.953777 5.264125 7.816049 6.353001 7.553934 39 H 8.743070 6.943625 9.628893 8.022668 9.308308 40 H 11.155924 10.228809 12.391307 11.560501 12.575914 41 H 11.161880 9.421203 12.093326 10.500544 11.792217 42 H 9.280340 8.601285 10.436649 9.836278 10.688415 43 H 2.916768 4.305286 4.248089 5.303735 5.278787 44 H 9.937944 8.451168 10.711111 9.342585 10.437954 45 H 1.084563 3.403864 2.134038 3.874913 3.386269 46 H 3.394086 1.083581 3.874811 2.149070 3.394970 47 H 2.149451 3.875391 1.084110 3.408712 2.156474 48 H 3.874650 2.150666 3.408605 1.084207 2.155028 31 32 33 34 35 31 C 0.000000 32 H 9.799480 0.000000 33 H 8.393612 3.331111 0.000000 34 H 9.942133 2.564169 1.782802 0.000000 35 H 8.217356 3.061717 4.263763 4.697484 0.000000 36 H 9.955553 2.504233 4.745670 4.523610 1.777707 37 H 8.998474 2.488917 4.907977 4.832406 1.774791 38 H 8.734117 4.038599 2.563238 3.505294 3.447430 39 H 10.464959 4.297145 4.512876 4.670301 3.443815 40 H 13.940710 4.520599 6.127618 4.696607 6.459888 41 H 12.942093 5.782281 6.577497 6.218005 5.488071 42 H 11.997402 4.679174 3.638089 2.535568 6.706028 43 H 6.620913 5.167915 4.627665 5.200561 5.929737 44 H 11.468443 6.865978 4.777321 5.186088 7.123952 45 H 4.587340 6.828890 5.986770 6.997746 6.639141 46 H 4.601622 5.586671 4.470539 5.939476 3.803685 47 H 2.673527 8.952834 7.777633 9.067457 8.135521 48 H 2.673042 8.063620 6.702072 8.299951 6.058603 36 37 38 39 40 36 H 0.000000 37 H 1.774221 0.000000 38 H 3.960542 4.799306 0.000000 39 H 3.087334 4.627687 2.395557 0.000000 40 H 4.983465 6.205387 5.991159 4.955610 0.000000 41 H 4.457165 6.227442 4.731033 2.502841 4.297048 42 H 6.206577 6.992261 4.581939 5.346118 4.208977 43 H 6.843983 5.658417 6.594889 8.270029 9.362388 44 H 7.147314 8.296929 3.770043 4.604664 6.604956 45 H 7.954480 6.669558 7.472758 9.247101 11.194965 46 H 5.517768 4.929117 4.346527 5.921868 9.466347 47 H 9.688771 8.464810 8.849189 10.688464 13.299391 48 H 7.825961 7.185626 6.447696 8.001445 11.900782 41 42 43 44 45 41 H 0.000000 42 H 6.127721 0.000000 43 H 10.429643 7.507353 0.000000 44 H 5.509772 4.167955 9.335056 0.000000 45 H 11.600415 9.300049 2.266347 10.380103 0.000000 46 H 8.399015 8.026549 4.774273 7.664095 4.294822 47 H 13.146612 11.262416 4.704418 11.655210 2.461863 48 H 10.444827 10.258909 6.323896 9.336907 4.959057 46 47 48 46 H 0.000000 47 H 4.958903 0.000000 48 H 2.485694 4.301025 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2894117 0.0617752 0.0598759 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3108.2562389278 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : TetraHydroFuran, Eps= 7.425700 Eps(inf)= 1.974025 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-44069.chk" B after Tr= -0.000429 -0.000142 0.000224 Rot= 1.000000 0.000005 0.000012 0.000010 Ang= 0.00 deg. ExpMin= 1.17D-01 ExpMax= 2.19D+04 ExpMxC= 3.30D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 1009 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 1009 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= 41359107. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 3478. Iteration 1 A*A^-1 deviation from orthogonality is 2.22D-15 for 2626 203. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 3478. Iteration 1 A^-1*A deviation from orthogonality is 1.89D-15 for 2430 727. Error on total polarization charges = 0.00945 SCF Done: E(RM062X) = -1794.87981430 A.U. after 10 cycles NFock= 10 Conv=0.79D-08 -V/T= 2.0070 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000019690 -0.000012604 -0.000005932 2 9 -0.000000073 -0.000003514 -0.000000728 3 9 -0.000001949 0.000001179 -0.000000135 4 8 0.000001858 0.000003783 0.000000725 5 7 0.000012428 0.000013088 0.000018577 6 7 -0.000001659 -0.000003509 0.000004267 7 7 -0.000003998 -0.000002037 0.000002433 8 7 -0.000001816 -0.000000730 0.000003268 9 7 0.020417346 0.005859907 -0.009558248 10 6 0.000003750 -0.000003772 -0.000003780 11 6 0.000003202 -0.000000937 -0.000001656 12 6 0.000000667 -0.000009682 -0.000004189 13 6 -0.000003106 0.000013347 0.000006451 14 6 0.000004453 0.000001471 -0.000001509 15 6 -0.000013795 -0.000012069 0.000018913 16 6 -0.000000196 0.000003834 0.000001011 17 6 0.000001328 -0.000007762 -0.000000846 18 6 -0.000005456 -0.000010841 0.000021790 19 6 -0.000000322 -0.000000831 -0.000000213 20 6 -0.000001000 0.000002084 0.000000682 21 6 -0.000005208 -0.000009508 -0.000004077 22 6 0.000003941 0.000014680 -0.000015449 23 6 0.000001417 0.000000627 0.000000375 24 6 0.000056338 0.000016656 -0.000028389 25 6 -0.000001531 -0.000000560 0.000004362 26 6 -0.000093514 -0.000023440 -0.000001670 27 6 -0.000059818 -0.000017465 0.000068018 28 6 0.000007014 0.000079230 -0.000239140 29 6 0.000211566 -0.000013186 0.000138593 30 6 -0.000510728 -0.000144678 0.000234052 31 6 -0.019979605 -0.005729357 0.009351738 32 1 -0.000010300 0.000000815 -0.000009401 33 1 -0.000000671 0.000000313 -0.000000739 34 1 0.000005039 -0.000003947 0.000001382 35 1 -0.000002650 0.000003355 -0.000003393 36 1 -0.000001121 -0.000001783 -0.000001611 37 1 0.000003116 0.000001660 -0.000004040 38 1 -0.000005512 -0.000001495 -0.000002171 39 1 -0.000000341 0.000003621 0.000001062 40 1 0.000000110 -0.000001075 -0.000000144 41 1 -0.000000608 0.000002738 0.000000553 42 1 0.000002702 -0.000000432 0.000005220 43 1 0.000000313 -0.000003039 -0.000004851 44 1 -0.000000464 0.000001135 0.000005849 45 1 -0.000010226 -0.000007746 0.000003322 46 1 -0.000007783 -0.000001332 0.000004943 47 1 0.000005943 -0.000001564 0.000000943 48 1 0.000000610 0.000005370 -0.000006217 ------------------------------------------------------------------- Cartesian Forces: Max 0.020417346 RMS 0.002716363 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.023292474 RMS 0.001445013 Search for a local minimum. Step number 186 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 63 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Use linear search instead of GDIIS. Skip linear search -- no minimum in search direction. Steepest descent instead of Quadratic search. Steepest descent step scaled to max of 0.05000. Iteration 1 RMS(Cart)= 0.00313718 RMS(Int)= 0.00000013 Iteration 2 RMS(Cart)= 0.00000037 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29788 -0.00001 0.00000 -0.00003 -0.00003 3.29785 R2 3.24211 0.00002 0.00000 0.00005 0.00005 3.24216 R3 2.55464 -0.00000 0.00000 -0.00000 -0.00000 2.55464 R4 2.53213 0.00000 0.00000 0.00000 0.00000 2.53214 R5 2.65868 0.00000 0.00000 0.00000 0.00000 2.65869 R6 1.83934 -0.00000 0.00000 -0.00000 -0.00000 1.83934 R7 2.54914 -0.00000 0.00000 -0.00000 -0.00000 2.54914 R8 2.74124 0.00000 0.00000 0.00001 0.00001 2.74125 R9 2.53556 -0.00000 0.00000 -0.00000 -0.00000 2.53556 R10 2.44879 0.00001 0.00000 0.00003 0.00003 2.44882 R11 2.60880 0.00001 0.00000 0.00002 0.00002 2.60882 R12 2.49834 0.00000 0.00000 0.00000 0.00000 2.49834 R13 2.49886 0.00000 0.00000 0.00000 0.00000 2.49887 R14 2.56131 -0.00000 0.00000 -0.00000 -0.00000 2.56131 R15 2.17104 0.02329 0.00000 0.05000 0.05000 2.22104 R16 2.93984 0.00000 0.00000 0.00000 0.00000 2.93984 R17 2.92472 -0.00000 0.00000 -0.00000 -0.00000 2.92472 R18 2.89469 0.00000 0.00000 0.00000 0.00000 2.89469 R19 2.89268 -0.00000 0.00000 -0.00000 -0.00000 2.89268 R20 2.84856 0.00000 0.00000 0.00001 0.00001 2.84857 R21 2.06948 0.00000 0.00000 0.00000 0.00000 2.06948 R22 2.06506 -0.00000 0.00000 -0.00000 -0.00000 2.06506 R23 2.05967 -0.00000 0.00000 -0.00000 -0.00000 2.05967 R24 2.63333 0.00000 0.00000 0.00000 0.00000 2.63333 R25 2.63704 -0.00000 0.00000 -0.00000 -0.00000 2.63704 R26 2.06065 -0.00000 0.00000 -0.00000 -0.00000 2.06065 R27 2.06427 0.00000 0.00000 0.00000 0.00000 2.06427 R28 2.06364 0.00000 0.00000 0.00000 0.00000 2.06364 R29 2.61507 0.00000 0.00000 0.00000 0.00000 2.61507 R30 2.63055 0.00000 0.00000 0.00000 0.00000 2.63055 R31 2.04781 0.00000 0.00000 0.00000 0.00000 2.04781 R32 2.58574 -0.00001 0.00000 -0.00002 -0.00002 2.58573 R33 2.78746 0.00004 0.00000 0.00010 0.00010 2.78755 R34 2.62053 -0.00000 0.00000 -0.00000 -0.00000 2.62053 R35 2.04592 0.00000 0.00000 0.00000 0.00000 2.04592 R36 2.61807 -0.00000 0.00000 -0.00000 -0.00000 2.61807 R37 2.04693 0.00000 0.00000 0.00000 0.00000 2.04693 R38 2.04313 -0.00000 0.00000 -0.00000 -0.00000 2.04313 R39 2.04065 -0.00000 0.00000 -0.00001 -0.00001 2.04065 R40 2.64793 -0.00007 0.00000 -0.00015 -0.00015 2.64777 R41 2.64704 -0.00007 0.00000 -0.00015 -0.00015 2.64689 R42 2.04175 0.00000 0.00000 0.00000 0.00000 2.04175 R43 2.61861 0.00009 0.00000 0.00019 0.00019 2.61880 R44 2.04953 0.00001 0.00000 0.00002 0.00002 2.04954 R45 2.62063 0.00009 0.00000 0.00019 0.00019 2.62082 R46 2.04767 0.00000 0.00000 0.00001 0.00001 2.04768 R47 2.64597 -0.00017 0.00000 -0.00037 -0.00037 2.64560 R48 2.04867 0.00001 0.00000 0.00001 0.00001 2.04869 R49 2.64399 -0.00018 0.00000 -0.00038 -0.00038 2.64361 R50 2.04885 0.00001 0.00000 0.00001 0.00001 2.04887 R51 2.71716 0.00050 0.00000 0.00107 0.00107 2.71824 A1 1.56070 -0.00000 0.00000 -0.00001 -0.00001 1.56069 A2 1.87640 -0.00000 0.00000 -0.00000 -0.00000 1.87640 A3 2.09760 0.00000 0.00000 0.00000 0.00000 2.09761 A4 1.91306 -0.00000 0.00000 -0.00000 -0.00000 1.91306 A5 2.26403 -0.00000 0.00000 -0.00000 -0.00000 2.26402 A6 1.95075 0.00001 0.00000 0.00003 0.00003 1.95077 A7 1.79293 0.00000 0.00000 0.00000 0.00000 1.79293 A8 1.79177 -0.00000 0.00000 -0.00000 -0.00000 1.79177 A9 1.87140 0.00000 0.00000 0.00000 0.00000 1.87141 A10 1.90144 0.00000 0.00000 0.00000 0.00000 1.90144 A11 1.92967 -0.00000 0.00000 -0.00000 -0.00000 1.92967 A12 1.92139 -0.00000 0.00000 -0.00000 -0.00000 1.92138 A13 1.91067 0.00000 0.00000 0.00000 0.00000 1.91067 A14 1.92845 0.00000 0.00000 0.00000 0.00000 1.92845 A15 1.94036 -0.00000 0.00000 -0.00000 -0.00000 1.94036 A16 1.94837 0.00000 0.00000 0.00000 0.00000 1.94837 A17 1.85792 -0.00000 0.00000 -0.00000 -0.00000 1.85792 A18 1.92055 0.00000 0.00000 0.00000 0.00000 1.92055 A19 1.91220 -0.00000 0.00000 -0.00000 -0.00000 1.91220 A20 1.88231 -0.00000 0.00000 -0.00000 -0.00000 1.88231 A21 1.92777 0.00000 0.00000 0.00000 0.00000 1.92777 A22 1.89947 0.00000 0.00000 0.00000 0.00000 1.89947 A23 1.87787 -0.00000 0.00000 -0.00000 -0.00000 1.87787 A24 1.89338 -0.00000 0.00000 -0.00000 -0.00000 1.89338 A25 1.95314 -0.00000 0.00000 -0.00000 -0.00000 1.95314 A26 1.91162 -0.00000 0.00000 -0.00000 -0.00000 1.91162 A27 2.13272 0.00000 0.00000 0.00000 0.00000 2.13273 A28 2.11511 -0.00000 0.00000 -0.00000 -0.00000 2.11511 A29 2.03535 -0.00000 0.00000 -0.00000 -0.00000 2.03535 A30 1.91672 -0.00000 0.00000 -0.00000 -0.00000 1.91672 A31 1.92915 0.00000 0.00000 0.00000 0.00000 1.92915 A32 1.91892 -0.00000 0.00000 -0.00000 -0.00000 1.91892 A33 1.90343 -0.00000 0.00000 -0.00000 -0.00000 1.90343 A34 1.89926 0.00000 0.00000 0.00000 0.00000 1.89926 A35 1.89592 -0.00000 0.00000 -0.00000 -0.00000 1.89592 A36 1.98866 -0.00000 0.00000 -0.00001 -0.00001 1.98865 A37 2.11414 0.00000 0.00000 0.00000 0.00000 2.11414 A38 2.18039 0.00000 0.00000 0.00001 0.00001 2.18040 A39 2.07460 0.00000 0.00000 0.00000 0.00000 2.07460 A40 2.04854 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2.10988 A59 2.25184 -0.00001 0.00000 -0.00002 -0.00002 2.25183 A60 2.06681 0.00000 0.00000 0.00000 0.00000 2.06681 A61 2.08225 0.00000 0.00000 0.00000 0.00000 2.08225 A62 2.13413 -0.00000 0.00000 -0.00000 -0.00000 2.13413 A63 2.11848 0.00002 0.00000 0.00004 0.00004 2.11852 A64 2.08474 0.00003 0.00000 0.00007 0.00007 2.08481 A65 2.07996 -0.00005 0.00000 -0.00011 -0.00011 2.07985 A66 2.00136 -0.00000 0.00000 -0.00000 -0.00000 2.00136 A67 2.12466 0.00000 0.00000 0.00000 0.00000 2.12466 A68 2.15715 -0.00000 0.00000 -0.00000 -0.00000 2.15715 A69 2.10631 -0.00001 0.00000 -0.00001 -0.00001 2.10630 A70 2.09970 -0.00001 0.00000 -0.00002 -0.00002 2.09969 A71 2.07710 0.00001 0.00000 0.00003 0.00003 2.07713 A72 2.10537 -0.00001 0.00000 -0.00001 -0.00001 2.10535 A73 2.07629 -0.00001 0.00000 -0.00001 -0.00001 2.07628 A74 2.10152 0.00001 0.00000 0.00003 0.00003 2.10155 A75 2.08704 0.00005 0.00000 0.00011 0.00011 2.08715 A76 2.10302 -0.00003 0.00000 -0.00005 -0.00005 2.10297 A77 2.09311 -0.00003 0.00000 -0.00006 -0.00006 2.09305 A78 2.08773 0.00005 0.00000 0.00011 0.00011 2.08784 A79 2.10331 -0.00003 0.00000 -0.00005 -0.00005 2.10325 A80 2.09215 -0.00003 0.00000 -0.00006 -0.00006 2.09209 A81 2.09994 -0.00004 0.00000 -0.00009 -0.00009 2.09985 A82 2.09098 0.00002 0.00000 0.00005 0.00005 2.09103 A83 2.09226 0.00002 0.00000 0.00004 0.00004 2.09230 A84 3.14138 0.00000 0.00000 0.00000 0.00000 3.14138 A85 3.14155 0.00000 0.00000 0.00000 0.00000 3.14155 D1 0.00634 0.00000 0.00000 0.00000 0.00000 0.00634 D2 -3.13704 0.00000 0.00000 0.00000 0.00000 -3.13704 D3 -0.00627 -0.00000 0.00000 -0.00000 -0.00000 -0.00627 D4 3.12703 -0.00000 0.00000 -0.00000 -0.00000 3.12703 D5 -2.89455 -0.00000 0.00000 -0.00001 -0.00001 -2.89456 D6 -0.81559 -0.00000 0.00000 -0.00001 -0.00001 -0.81560 D7 1.30684 -0.00000 0.00000 -0.00001 -0.00001 1.30683 D8 3.02931 -0.00000 0.00000 -0.00001 -0.00001 3.02930 D9 0.01427 0.00000 0.00000 0.00000 0.00000 0.01427 D10 -1.02117 0.00000 0.00000 0.00001 0.00001 -1.02116 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1.25947 D48 -3.04156 0.00000 0.00000 0.00001 0.00001 -3.04155 D49 0.10156 0.00001 0.00000 0.00001 0.00001 0.10157 D50 1.18371 0.00000 0.00000 0.00001 0.00001 1.18372 D51 -1.95635 0.00000 0.00000 0.00001 0.00001 -1.95634 D52 -0.93516 0.00000 0.00000 0.00001 0.00001 -0.93515 D53 2.20796 0.00001 0.00000 0.00001 0.00001 2.20797 D54 1.10737 -0.00000 0.00000 -0.00000 -0.00000 1.10737 D55 -0.99353 -0.00000 0.00000 -0.00000 -0.00000 -0.99354 D56 -3.08652 -0.00000 0.00000 -0.00000 -0.00000 -3.08652 D57 -1.06038 -0.00000 0.00000 -0.00000 -0.00000 -1.06038 D58 3.12191 -0.00000 0.00000 -0.00001 -0.00001 3.12190 D59 1.02892 -0.00000 0.00000 -0.00001 -0.00001 1.02892 D60 -3.12709 -0.00000 0.00000 -0.00001 -0.00001 -3.12709 D61 1.05520 -0.00000 0.00000 -0.00001 -0.00001 1.05519 D62 -1.03779 -0.00000 0.00000 -0.00001 -0.00001 -1.03779 D63 1.85915 0.00000 0.00000 0.00001 0.00001 1.85916 D64 -1.28444 0.00001 0.00000 0.00001 0.00001 -1.28443 D65 -2.26092 0.00000 0.00000 0.00001 0.00001 -2.26091 D66 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0.00000 0.00000 -0.00739 D85 0.00530 0.00000 0.00000 0.00000 0.00000 0.00530 D86 -3.12713 0.00000 0.00000 0.00000 0.00000 -3.12713 D87 3.13931 -0.00000 0.00000 -0.00000 -0.00000 3.13931 D88 0.00688 -0.00000 0.00000 -0.00000 -0.00000 0.00687 D89 -2.96435 0.00001 0.00000 0.00003 0.00003 -2.96433 D90 0.17732 0.00001 0.00000 0.00003 0.00003 0.17735 D91 0.18511 0.00001 0.00000 0.00003 0.00003 0.18514 D92 -2.95640 0.00001 0.00000 0.00003 0.00003 -2.95637 D93 3.14090 -0.00000 0.00000 -0.00000 -0.00000 3.14090 D94 -0.00130 0.00000 0.00000 0.00000 0.00000 -0.00130 D95 -0.00253 0.00000 0.00000 0.00000 0.00000 -0.00252 D96 3.13845 0.00000 0.00000 0.00000 0.00000 3.13846 D97 3.14016 -0.00000 0.00000 -0.00000 -0.00000 3.14016 D98 -0.00081 -0.00000 0.00000 -0.00000 -0.00000 -0.00081 D99 -0.00172 -0.00000 0.00000 -0.00000 -0.00000 -0.00172 D100 3.14049 -0.00000 0.00000 -0.00000 -0.00000 3.14049 D101 -3.13359 0.00000 0.00000 0.00000 0.00000 -3.13359 D102 0.02088 0.00000 0.00000 0.00000 0.00000 0.02088 D103 0.00792 0.00000 0.00000 0.00000 0.00000 0.00792 D104 -3.12080 0.00000 0.00000 0.00000 0.00000 -3.12079 D105 3.13519 -0.00000 0.00000 -0.00000 -0.00000 3.13519 D106 -0.00371 -0.00000 0.00000 -0.00000 -0.00000 -0.00372 D107 -0.00632 -0.00000 0.00000 -0.00000 -0.00000 -0.00632 D108 3.13796 -0.00000 0.00000 -0.00000 -0.00000 3.13796 D109 -0.00424 -0.00000 0.00000 -0.00000 -0.00000 -0.00424 D110 -3.13944 0.00000 0.00000 0.00000 0.00000 -3.13944 D111 3.12464 -0.00000 0.00000 -0.00000 -0.00000 3.12464 D112 -0.01056 -0.00000 0.00000 -0.00000 -0.00000 -0.01057 D113 0.00109 0.00000 0.00000 0.00000 0.00000 0.00109 D114 -3.13893 0.00000 0.00000 0.00000 0.00000 -3.13893 D115 3.13995 -0.00000 0.00000 -0.00000 -0.00000 3.13995 D116 -0.00007 -0.00000 0.00000 -0.00000 -0.00000 -0.00007 D117 -0.00111 -0.00000 0.00000 -0.00000 -0.00000 -0.00111 D118 -3.13965 0.00000 0.00000 0.00000 0.00000 -3.13965 D119 3.13413 -0.00000 0.00000 -0.00000 -0.00000 3.13413 D120 -0.00441 -0.00000 0.00000 -0.00000 -0.00000 -0.00441 D121 0.00268 0.00000 0.00000 0.00000 0.00000 0.00268 D122 3.14122 -0.00000 0.00000 -0.00000 -0.00000 3.14122 D123 -3.14048 0.00000 0.00000 0.00000 0.00000 -3.14048 D124 -0.00194 -0.00000 0.00000 -0.00000 -0.00000 -0.00194 Item Value Threshold Converged? Maximum Force 0.023292 0.000002 NO RMS Force 0.001445 0.000001 NO Maximum Displacement 0.044398 0.000006 NO RMS Displacement 0.003137 0.000004 NO Predicted change in Energy=-7.324389D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.754190 -1.551602 2.613111 2 9 0 -3.555792 -0.922616 1.741152 3 9 0 -6.939501 -0.985676 -1.490006 4 8 0 -0.784184 0.306396 -1.222593 5 7 0 -2.202023 2.003486 0.786225 6 7 0 1.568213 -1.038883 0.239362 7 7 0 -1.992387 2.743147 -0.322200 8 7 0 -3.827282 3.466173 0.769196 9 7 0 8.709792 0.784533 -1.738921 10 6 0 -1.506770 -0.180103 -0.117786 11 6 0 -0.868061 -1.539352 0.288025 12 6 0 -1.386527 0.832400 1.046577 13 6 0 -2.976737 -0.397447 -0.489791 14 6 0 -0.781007 -2.488811 -0.909523 15 6 0 0.497279 -1.351527 0.898611 16 6 0 -3.935075 -0.763202 0.453421 17 6 0 -3.420966 -0.238118 -1.803025 18 6 0 2.667183 -0.933277 1.068202 19 6 0 -5.270595 -0.966938 0.153624 20 6 0 -4.752812 -0.433592 -2.157588 21 6 0 -3.305039 2.437272 1.415117 22 6 0 2.412887 -1.173519 2.391034 23 6 0 -5.652864 -0.794708 -1.168197 24 6 0 3.971996 -0.574708 0.480971 25 6 0 -2.990794 3.609080 -0.287659 26 6 0 5.155199 -0.656989 1.226934 27 6 0 4.032793 -0.142463 -0.849954 28 6 0 6.372108 -0.307470 0.663519 29 6 0 5.245521 0.207997 -1.424323 30 6 0 6.418606 0.127312 -0.666435 31 6 0 7.679457 0.489008 -1.256781 32 1 0 -1.521058 -1.972799 1.052885 33 1 0 -0.341754 1.141619 1.130276 34 1 0 -1.716845 0.404722 1.993113 35 1 0 -0.119890 -2.067959 -1.667736 36 1 0 -1.769817 -2.646400 -1.346191 37 1 0 -0.382346 -3.454353 -0.591207 38 1 0 -1.022351 1.242951 -1.338878 39 1 0 -2.695065 0.037797 -2.558835 40 1 0 -5.980994 -1.246497 0.921297 41 1 0 -5.094913 -0.310911 -3.177989 42 1 0 -3.674010 1.982431 2.323923 43 1 0 3.091578 -1.142458 3.230392 44 1 0 -3.111876 4.367437 -1.047663 45 1 0 5.131979 -1.007707 2.252971 46 1 0 3.116178 -0.083328 -1.424825 47 1 0 7.285971 -0.374212 1.242923 48 1 0 5.290004 0.544676 -2.453977 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.442058 0.000000 3 F 8.737775 4.679086 0.000000 4 O 4.531157 4.239819 6.295148 0.000000 5 N 4.971454 3.362535 6.046488 2.987596 0.000000 6 N 2.561289 5.340817 8.681863 3.079101 4.875423 7 N 5.882568 4.487703 6.304112 2.864999 1.348945 8 N 7.040453 4.503318 5.882929 4.817869 2.186598 9 N 9.364258 12.863507 15.751062 9.520020 11.266318 10 C 3.801414 2.864518 5.660962 1.406916 2.463467 11 C 2.835114 3.117024 6.350616 2.386586 3.818292 12 C 3.566534 2.875452 6.369864 2.405957 1.450606 13 C 4.987975 2.363940 4.129157 2.416544 2.827167 14 C 3.955268 4.144693 6.365801 2.812686 5.007552 15 C 1.745149 4.161878 7.819529 2.981671 4.307548 16 C 5.222551 1.351857 3.585105 3.725746 3.281583 17 C 6.217671 3.612189 3.610666 2.754273 3.635220 18 C 2.535471 6.259264 9.941607 4.323941 5.693263 19 C 6.533677 2.337254 2.342460 4.862431 4.317376 20 C 7.371336 4.107575 2.352035 4.143889 4.594770 21 C 5.815810 3.384970 5.776299 4.225263 1.341760 22 C 1.715676 6.009196 10.127434 5.046752 5.828050 23 C 7.478069 3.588646 1.339949 4.991937 4.853654 24 C 3.981787 7.640464 11.095693 5.128325 6.697669 25 C 7.005142 4.997156 6.176545 4.080558 2.086462 26 C 4.700075 8.730197 12.400466 6.496503 7.835883 27 C 4.972699 8.056617 11.023244 4.852174 6.793755 28 C 6.075342 10.005143 13.501724 7.426086 8.880951 29 C 6.290399 9.421338 12.243525 6.033880 7.973469 30 C 6.757202 10.314428 13.429669 7.226448 8.941224 31 C 8.191428 11.713714 14.694999 8.465679 10.203488 32 H 2.790782 2.390970 6.066319 3.303864 4.042976 33 H 3.263945 3.868368 7.410906 2.535613 2.078890 34 H 3.212105 2.281893 6.429732 3.349670 2.061072 35 H 4.399579 4.973706 6.907244 2.505395 5.189785 36 H 4.821334 3.961417 5.431788 3.115406 5.133755 37 H 3.896131 4.681918 7.063886 3.834496 5.915788 38 H 5.155953 4.538126 6.324735 0.973335 2.546783 39 H 6.416586 4.489223 4.495011 2.347159 3.911067 40 H 6.951117 2.580439 2.607901 5.832202 4.986106 41 H 8.323951 5.190474 2.589806 4.773577 5.425887 42 H 5.672916 2.965281 5.832593 4.872162 2.128780 43 H 2.451901 6.815695 11.087348 6.078633 6.625188 44 H 7.961329 5.996600 6.595620 4.684101 3.127179 45 H 4.426123 8.703250 12.638473 6.986229 8.062643 46 H 4.903035 7.432563 10.096294 3.924997 6.125911 47 H 6.777008 10.867051 14.498512 8.465778 9.792040 48 H 7.116417 9.899503 12.362524 6.202326 8.292015 6 7 8 9 10 6 N 0.000000 7 N 5.224651 0.000000 8 N 7.048945 2.254052 0.000000 9 N 7.631553 10.971778 13.063693 0.000000 10 C 3.212566 2.970354 4.412124 10.389261 0.000000 11 C 2.487624 4.469484 5.834706 10.062019 1.555696 12 C 3.589400 2.427256 3.601525 10.473632 1.547696 13 C 4.647546 3.295507 4.151630 11.812382 1.531806 14 C 2.990161 5.402386 6.896356 10.073626 2.546313 15 C 1.295861 4.945217 6.475246 8.886208 2.534070 16 C 5.514345 4.082905 4.242516 12.926505 2.561825 17 C 5.450182 3.622379 4.528044 12.173957 2.550988 18 C 1.380530 6.095974 7.850009 6.880693 4.404058 19 C 6.839724 4.973710 4.702611 14.216209 3.854756 20 C 6.787276 4.591326 4.962946 13.524084 3.842114 21 C 6.100380 2.198837 1.322343 12.531387 3.526217 22 C 2.315447 6.489095 7.943350 7.780842 4.758652 23 C 7.361032 5.160545 5.024076 14.460485 4.321018 24 C 2.460083 6.872198 8.788660 5.405753 5.525496 25 C 6.531912 1.322063 1.355388 12.123859 4.072971 26 C 3.740001 8.065279 9.894188 4.848651 6.813041 27 C 2.839776 6.701348 8.799129 4.850145 5.587866 28 C 4.877733 8.957828 10.875620 3.525472 7.918547 29 C 4.224351 7.747836 9.886505 3.525981 6.888475 30 C 5.070186 8.815094 10.871396 2.613753 7.950290 31 C 6.474581 9.974926 12.057078 1.175323 9.280722 32 H 3.328305 4.934892 5.914522 10.957525 2.141129 33 H 3.032540 2.720141 4.205096 9.502121 2.159137 34 H 3.993902 3.302246 3.914639 11.080934 2.200465 35 H 2.746946 5.335116 7.092955 9.279282 2.808876 36 H 4.029954 5.490475 6.787604 11.033936 2.767814 37 H 3.213879 6.408870 7.849329 10.097147 3.494163 38 H 3.795871 2.055527 4.153833 9.751143 1.936701 39 H 5.211976 3.579834 4.910342 11.458650 2.723646 40 H 7.582788 5.776897 5.183712 15.067218 4.715461 41 H 7.523662 5.206581 5.608344 13.922673 4.717703 42 H 6.399581 3.226222 2.154567 13.088171 3.916047 43 H 3.358218 7.318848 8.669925 7.744139 5.768989 44 H 7.265533 2.101873 2.150596 12.372020 4.911330 45 H 4.093412 8.453224 10.123515 5.652262 7.097775 46 H 2.465522 5.941564 8.100884 5.669247 4.805140 47 H 5.843088 9.912389 11.767641 3.501621 8.899523 48 H 4.859369 7.900061 10.101926 3.501969 7.223520 11 12 13 14 15 11 C 0.000000 12 C 2.543505 0.000000 13 C 2.521004 2.530162 0.000000 14 C 1.530742 3.901721 3.061243 0.000000 15 C 1.507398 2.887933 3.860922 2.489333 0.000000 16 C 3.168018 3.064780 1.393498 3.844931 4.493338 17 C 3.547256 3.661309 1.395460 3.582366 4.887859 18 C 3.670689 4.421612 5.879481 4.268618 2.216343 19 C 4.441624 4.372752 2.449507 4.858269 5.828489 20 C 4.721761 4.816771 2.436657 4.642933 6.143812 21 C 4.798201 2.528264 3.431047 6.003414 5.392531 22 C 3.914218 4.501869 6.160316 4.777513 2.434865 23 C 5.056621 5.074872 2.789212 5.164483 6.511989 24 C 4.939021 5.568989 7.018454 5.309266 3.584903 25 C 5.598551 3.473300 4.011648 6.515685 6.179120 26 C 6.159527 6.711556 8.315220 6.569517 4.720846 27 C 5.221558 5.823763 7.023407 5.355517 4.125429 28 C 7.353814 7.851271 9.420145 7.641973 5.971510 29 C 6.584926 7.104878 8.297315 6.622448 5.511255 30 C 7.535534 8.021949 9.411644 7.664046 6.300669 31 C 8.919683 9.360313 10.720474 8.975937 7.721202 32 H 1.095121 2.808430 2.642080 2.159859 2.117419 33 H 2.859020 1.092782 3.454921 4.187332 2.640724 34 H 2.721614 1.089930 2.897519 4.204001 3.030626 35 H 2.159673 4.169407 3.512797 1.090448 2.735015 36 H 2.170111 4.239611 2.692187 1.092364 3.443190 37 H 2.162452 4.697550 4.010714 1.092029 2.723083 38 H 3.226737 2.447769 2.689141 3.764125 3.747926 39 H 3.732286 3.916971 2.133007 3.573177 4.906650 40 H 5.160318 5.044466 3.426020 5.651116 6.479165 41 H 5.602553 5.736397 3.423532 5.338443 6.998155 42 H 4.941779 2.861251 3.750599 6.230300 5.526884 43 H 4.949120 5.359341 7.156763 5.826532 3.494467 44 H 6.458245 4.456362 4.799334 7.242939 7.037083 45 H 6.335941 6.879848 8.581751 6.867201 4.840759 46 H 4.574716 5.217350 6.172242 4.608680 3.723615 47 H 8.292022 8.758236 10.407979 8.612821 6.867316 48 H 7.055744 7.544053 8.548956 6.960212 6.148629 16 17 18 19 20 16 C 0.000000 17 C 2.373094 0.000000 18 C 6.633000 6.767034 0.000000 19 C 1.383835 2.789406 7.990363 0.000000 20 C 2.755850 1.392027 8.106278 2.427809 0.000000 21 C 3.400711 4.186596 6.866467 4.128368 4.806467 22 C 6.649762 7.245616 1.368308 8.005284 8.519666 23 C 2.362506 2.386246 8.616488 1.386724 1.385422 24 C 7.909366 7.745051 1.475110 9.256700 9.116150 25 C 4.534062 4.157201 7.381333 5.131488 4.790046 26 C 9.123743 9.105312 2.508337 10.485477 10.472515 27 C 8.097594 7.515052 2.483868 9.393612 8.887155 28 C 10.319392 10.099155 3.779136 11.672507 11.477735 29 C 9.420854 8.686220 3.763378 10.698555 10.045694 30 C 10.452072 9.911738 4.266965 11.768912 11.284446 31 C 11.806362 11.137616 5.705378 13.107741 12.498959 32 H 2.765856 3.843825 4.315345 3.984903 4.808382 33 H 4.122915 4.470959 3.655509 5.449159 5.722654 34 H 2.941979 4.210455 4.676046 4.230166 5.210392 35 H 4.556022 3.776735 4.067018 5.573093 4.937113 36 H 3.387238 2.955472 5.333953 4.162389 3.801730 37 H 4.577710 4.587579 4.290582 5.535069 5.538910 38 H 3.964965 2.856983 4.913519 5.015850 4.171022 39 H 3.354536 1.083655 6.546151 3.873019 2.148844 40 H 2.153663 3.872016 8.655094 1.082655 3.413031 41 H 3.838871 2.167470 8.869477 3.400130 1.083191 42 H 3.332481 4.693247 7.091467 3.994754 5.204317 43 H 7.565002 8.280480 2.213353 8.911972 9.542918 44 H 5.408731 4.677312 8.122313 5.878666 5.193697 45 H 9.247142 9.497170 2.735770 10.612373 10.839361 46 H 7.328725 6.549904 2.671927 8.579640 7.910792 47 H 11.255510 11.132602 4.655780 12.617656 12.509969 48 H 9.760410 8.770263 4.633496 10.982296 10.094703 21 22 23 24 25 21 C 0.000000 22 C 6.832635 0.000000 23 C 4.757256 8.824283 0.000000 24 C 7.930945 2.537269 9.767604 0.000000 25 C 2.090773 7.697300 5.220662 8.159371 0.000000 26 C 9.010298 3.023607 11.071126 1.401142 9.319364 27 C 8.101194 3.767117 9.712808 1.400676 7.982545 28 C 10.086906 4.405653 12.173435 2.421833 10.193529 29 C 9.281387 4.948671 10.947411 2.421701 8.983110 30 C 10.208723 5.204426 12.117024 2.792001 10.040070 31 C 11.471439 6.618709 13.394273 4.230430 11.159225 32 H 4.771009 4.231479 4.836623 5.696963 5.925754 33 H 3.246676 3.812798 6.102477 4.687838 3.887971 34 H 2.643425 4.438905 5.188906 5.967309 4.134341 35 H 6.320305 4.867093 5.699518 4.856982 6.509646 36 H 5.985436 5.799245 4.305636 6.371722 6.460829 37 H 6.875952 4.680737 5.931694 5.329373 7.535797 38 H 3.771147 5.617155 5.061900 5.617761 3.252445 39 H 4.682076 7.215239 3.372760 7.352910 4.242612 40 H 4.579820 8.521895 2.162815 9.985350 5.829194 41 H 5.643827 9.387501 2.141176 9.780922 5.305437 42 H 1.081179 6.856737 4.880908 8.270238 3.151687 43 H 7.551582 1.079865 9.794579 2.942243 8.482279 44 H 3.134986 8.546920 5.754902 8.771703 1.080450 45 H 9.151675 2.727639 11.316475 2.161720 9.682406 46 H 7.459940 4.030374 8.801591 2.146145 7.226488 47 H 10.959178 5.069911 13.168286 3.406347 11.127498 48 H 9.613874 5.891021 11.099259 3.406477 9.091487 26 27 28 29 30 26 C 0.000000 27 C 2.416194 0.000000 28 C 1.385810 2.791097 0.000000 29 C 2.790255 1.386878 2.427753 0.000000 30 C 2.407524 2.408020 1.399990 1.398940 0.000000 31 C 3.722101 3.723228 2.455828 2.455827 1.438430 32 H 6.806912 6.149486 8.076323 7.528546 8.390756 33 H 5.784533 4.970598 6.884306 6.214119 7.068201 34 H 6.995659 6.437451 8.228378 7.758357 8.563627 35 H 6.180333 4.649847 7.118996 5.833254 6.969486 36 H 7.650789 6.339261 8.706346 7.574209 8.672128 37 H 6.464927 5.525307 7.556445 6.766075 7.686802 38 H 6.953796 5.264304 7.816100 6.353318 7.554116 39 H 8.743078 6.943835 9.628936 8.023029 9.308501 40 H 11.155972 10.228986 12.391422 11.560801 12.576101 41 H 11.161896 9.421420 12.093377 10.500914 11.792416 42 H 9.280347 8.601365 10.436717 9.836462 10.688526 43 H 2.916857 4.305240 4.248284 5.303731 5.278891 44 H 9.937966 8.451306 10.711155 9.342853 10.438107 45 H 1.084571 3.403675 2.134153 3.874702 3.386238 46 H 3.393894 1.083585 3.874596 2.149179 3.394931 47 H 2.149514 3.875179 1.084117 3.408314 2.156269 48 H 3.874439 2.150728 3.408208 1.084214 2.154818 31 32 33 34 35 31 C 0.000000 32 H 9.800231 0.000000 33 H 8.394271 3.331118 0.000000 34 H 9.942807 2.564170 1.782801 0.000000 35 H 8.218076 3.061716 4.263741 4.697471 0.000000 36 H 9.956282 2.504233 4.745666 4.523616 1.777708 37 H 8.999208 2.488917 4.907965 4.832397 1.774792 38 H 8.734794 4.038600 2.563241 3.505298 3.447421 39 H 10.465641 4.297128 4.512875 4.670308 3.443806 40 H 13.941446 4.520604 6.127626 4.696624 6.459910 41 H 12.942776 5.782267 6.577501 6.218020 5.488073 42 H 11.998040 4.679165 3.638088 2.535566 6.706025 43 H 6.621559 5.167921 4.627663 5.200535 5.929733 44 H 11.469037 6.865974 4.777332 5.186091 7.123960 45 H 4.587828 6.828947 5.986803 6.997777 6.639142 46 H 4.602100 5.586869 4.470608 5.939579 3.803932 47 H 2.673669 8.952952 7.777701 9.067537 8.135570 48 H 2.673174 8.063890 6.702232 8.300129 6.058960 36 37 38 39 40 36 H 0.000000 37 H 1.774222 0.000000 38 H 3.960532 4.799301 0.000000 39 H 3.087314 4.627672 2.395551 0.000000 40 H 4.983497 6.205414 5.991151 4.955609 0.000000 41 H 4.457159 6.227436 4.731024 2.502842 4.297047 42 H 6.206590 6.992257 4.581947 5.346144 4.208980 43 H 6.843983 5.658412 6.594908 8.270030 9.362388 44 H 7.147318 8.296933 3.770058 4.604688 6.604915 45 H 7.954500 6.669574 7.472792 9.247118 11.195024 46 H 5.518013 4.929341 4.346703 5.922094 9.466562 47 H 9.688841 8.464892 8.849245 10.688508 13.299500 48 H 7.826317 7.185938 6.448012 8.001829 11.901100 41 42 43 44 45 41 H 0.000000 42 H 6.127758 0.000000 43 H 10.429643 7.507316 0.000000 44 H 5.509780 4.167954 9.335070 0.000000 45 H 11.600439 9.300075 2.266439 10.380150 0.000000 46 H 8.399250 8.026650 4.774244 7.664217 4.294661 47 H 13.146664 11.262482 4.704590 11.655267 2.461949 48 H 10.445226 10.259094 6.323887 9.337174 4.958853 46 47 48 46 H 0.000000 47 H 4.958696 0.000000 48 H 2.485772 4.300617 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2892663 0.0617281 0.0598283 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3107.3805649571 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : TetraHydroFuran, Eps= 7.425700 Eps(inf)= 1.974025 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-44069.chk" B after Tr= 0.000428 0.000146 -0.000220 Rot= 1.000000 -0.000006 -0.000012 -0.000010 Ang= -0.00 deg. ExpMin= 1.17D-01 ExpMax= 2.19D+04 ExpMxC= 3.30D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 1009 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 1009 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= 41403675. Iteration 1 A*A^-1 deviation from unit magnitude is 4.22D-15 for 3002. Iteration 1 A*A^-1 deviation from orthogonality is 2.22D-15 for 3499 808. Iteration 1 A^-1*A deviation from unit magnitude is 4.00D-15 for 3002. Iteration 1 A^-1*A deviation from orthogonality is 2.38D-15 for 1622 869. Error on total polarization charges = 0.00946 SCF Done: E(RM062X) = -1794.87932459 A.U. after 10 cycles NFock= 10 Conv=0.84D-08 -V/T= 2.0070 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000038716 0.000000800 0.000002572 2 9 0.000002193 -0.000003677 -0.000000257 3 9 0.000002751 0.000001757 0.000001115 4 8 0.000005209 -0.000001970 0.000005630 5 7 0.000014647 0.000009928 0.000019414 6 7 0.000003158 0.000007291 -0.000011940 7 7 -0.000001878 -0.000002439 -0.000000441 8 7 0.000000425 -0.000004603 0.000005541 9 7 -0.035992424 -0.010320157 0.016843619 10 6 0.000002138 0.000003180 -0.000005849 11 6 -0.000000550 -0.000001672 -0.000004035 12 6 -0.000002610 -0.000005866 -0.000005280 13 6 -0.000003995 0.000009810 0.000008055 14 6 0.000009157 -0.000002050 -0.000002069 15 6 0.000018446 -0.000001982 -0.000015495 16 6 -0.000002231 0.000003905 0.000000386 17 6 0.000001617 -0.000007532 -0.000002325 18 6 0.000014151 -0.000000723 -0.000043897 19 6 0.000000886 -0.000000605 0.000000354 20 6 0.000000563 0.000002675 0.000000316 21 6 -0.000009131 -0.000007135 -0.000002354 22 6 -0.000012717 0.000000877 0.000027929 23 6 -0.000002613 0.000000038 -0.000000216 24 6 -0.000100390 -0.000023178 0.000046632 25 6 -0.000000096 -0.000001196 0.000003636 26 6 0.000168623 0.000017552 -0.000007784 27 6 0.000101703 0.000058366 -0.000114373 28 6 -0.000012525 -0.000136347 0.000418586 29 6 -0.000373763 0.000029009 -0.000246231 30 6 0.000899945 0.000257229 -0.000415172 31 6 0.035218891 0.010103704 -0.016483409 32 1 -0.000008812 0.000000998 -0.000008775 33 1 -0.000000071 0.000002709 -0.000000858 34 1 0.000003409 -0.000003676 0.000002189 35 1 -0.000003099 0.000003683 -0.000004048 36 1 0.000000344 0.000000079 0.000001105 37 1 0.000002587 0.000001500 -0.000004793 38 1 -0.000006310 0.000001469 -0.000002483 39 1 -0.000001005 0.000003484 0.000000514 40 1 0.000000285 -0.000001042 -0.000000080 41 1 -0.000000264 0.000002820 0.000000731 42 1 0.000002297 -0.000000319 0.000005406 43 1 0.000001961 -0.000004664 0.000003166 44 1 -0.000000330 0.000000991 0.000005818 45 1 0.000019655 0.000002135 -0.000013160 46 1 0.000013140 0.000005723 -0.000010972 47 1 -0.000009468 -0.000001294 -0.000006953 48 1 -0.000002616 0.000000415 0.000010536 ------------------------------------------------------------------- Cartesian Forces: Max 0.035992424 RMS 0.004788112 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.041057467 RMS 0.002547110 Search for a local minimum. Step number 187 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 63 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Use linear search instead of GDIIS. Skip linear search -- no minimum in search direction. Steepest descent instead of Quadratic search. Steepest descent step scaled to max of 0.05000. Iteration 1 RMS(Cart)= 0.00313880 RMS(Int)= 0.00000014 Iteration 2 RMS(Cart)= 0.00000028 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29785 0.00002 0.00000 0.00002 0.00002 3.29788 R2 3.24216 -0.00004 0.00000 -0.00005 -0.00005 3.24211 R3 2.55464 0.00000 0.00000 0.00000 0.00000 2.55464 R4 2.53214 -0.00000 0.00000 -0.00000 -0.00000 2.53213 R5 2.65869 -0.00000 0.00000 -0.00000 -0.00000 2.65868 R6 1.83934 0.00000 0.00000 0.00000 0.00000 1.83934 R7 2.54914 0.00000 0.00000 0.00000 0.00000 2.54914 R8 2.74125 -0.00000 0.00000 -0.00001 -0.00001 2.74124 R9 2.53556 0.00000 0.00000 0.00000 0.00000 2.53556 R10 2.44882 -0.00002 0.00000 -0.00003 -0.00003 2.44879 R11 2.60882 -0.00002 0.00000 -0.00002 -0.00002 2.60880 R12 2.49834 -0.00000 0.00000 -0.00000 -0.00000 2.49834 R13 2.49887 -0.00000 0.00000 -0.00000 -0.00000 2.49886 R14 2.56131 0.00000 0.00000 0.00000 0.00000 2.56131 R15 2.22104 -0.04106 0.00000 -0.05000 -0.05000 2.17104 R16 2.93984 -0.00000 0.00000 -0.00000 -0.00000 2.93984 R17 2.92472 0.00000 0.00000 0.00000 0.00000 2.92472 R18 2.89469 -0.00000 0.00000 -0.00000 -0.00000 2.89469 R19 2.89268 0.00000 0.00000 0.00000 0.00000 2.89268 R20 2.84857 -0.00000 0.00000 -0.00001 -0.00001 2.84856 R21 2.06948 -0.00000 0.00000 -0.00000 -0.00000 2.06948 R22 2.06506 0.00000 0.00000 0.00000 0.00000 2.06506 R23 2.05967 0.00000 0.00000 0.00000 0.00000 2.05967 R24 2.63333 -0.00000 0.00000 -0.00000 -0.00000 2.63333 R25 2.63704 0.00000 0.00000 0.00000 0.00000 2.63704 R26 2.06065 0.00000 0.00000 0.00000 0.00000 2.06065 R27 2.06427 -0.00000 0.00000 -0.00000 -0.00000 2.06427 R28 2.06364 -0.00000 0.00000 -0.00000 -0.00000 2.06364 R29 2.61507 -0.00000 0.00000 -0.00000 -0.00000 2.61507 R30 2.63055 -0.00000 0.00000 -0.00000 -0.00000 2.63055 R31 2.04781 -0.00000 0.00000 -0.00000 -0.00000 2.04781 R32 2.58573 0.00001 0.00000 0.00002 0.00002 2.58574 R33 2.78755 -0.00008 0.00000 -0.00010 -0.00010 2.78746 R34 2.62053 0.00000 0.00000 0.00000 0.00000 2.62053 R35 2.04592 -0.00000 0.00000 -0.00000 -0.00000 2.04592 R36 2.61807 0.00000 0.00000 0.00000 0.00000 2.61807 R37 2.04693 -0.00000 0.00000 -0.00000 -0.00000 2.04693 R38 2.04313 0.00000 0.00000 0.00000 0.00000 2.04313 R39 2.04065 0.00000 0.00000 0.00001 0.00001 2.04065 R40 2.64777 0.00013 0.00000 0.00015 0.00015 2.64793 R41 2.64689 0.00012 0.00000 0.00015 0.00015 2.64704 R42 2.04175 -0.00000 0.00000 -0.00000 -0.00000 2.04175 R43 2.61880 -0.00016 0.00000 -0.00019 -0.00019 2.61861 R44 2.04954 -0.00001 0.00000 -0.00002 -0.00002 2.04953 R45 2.62082 -0.00015 0.00000 -0.00019 -0.00019 2.62063 R46 2.04768 -0.00001 0.00000 -0.00001 -0.00001 2.04767 R47 2.64560 0.00030 0.00000 0.00037 0.00037 2.64597 R48 2.04869 -0.00001 0.00000 -0.00001 -0.00001 2.04867 R49 2.64361 0.00031 0.00000 0.00038 0.00038 2.64399 R50 2.04887 -0.00001 0.00000 -0.00001 -0.00001 2.04885 R51 2.71824 -0.00088 0.00000 -0.00107 -0.00107 2.71716 A1 1.56069 0.00000 0.00000 0.00001 0.00001 1.56070 A2 1.87640 -0.00000 0.00000 -0.00000 -0.00000 1.87640 A3 2.09761 -0.00000 0.00000 -0.00000 -0.00000 2.09760 A4 1.91306 0.00000 0.00000 0.00000 0.00000 1.91306 A5 2.26402 0.00000 0.00000 0.00000 0.00000 2.26403 A6 1.95077 -0.00002 0.00000 -0.00003 -0.00003 1.95075 A7 1.79293 -0.00000 0.00000 -0.00000 -0.00000 1.79293 A8 1.79177 0.00000 0.00000 0.00000 0.00000 1.79177 A9 1.87141 -0.00000 0.00000 -0.00000 -0.00000 1.87141 A10 1.90144 -0.00000 0.00000 -0.00000 -0.00000 1.90144 A11 1.92967 0.00000 0.00000 0.00000 0.00000 1.92967 A12 1.92138 0.00000 0.00000 0.00000 0.00000 1.92138 A13 1.91067 -0.00000 0.00000 -0.00000 -0.00000 1.91067 A14 1.92845 -0.00000 0.00000 -0.00000 -0.00000 1.92845 A15 1.94036 0.00000 0.00000 0.00000 0.00000 1.94036 A16 1.94837 -0.00000 0.00000 -0.00000 -0.00000 1.94837 A17 1.85792 0.00000 0.00000 0.00000 0.00000 1.85792 A18 1.92055 -0.00000 0.00000 -0.00000 -0.00000 1.92055 A19 1.91220 -0.00000 0.00000 -0.00000 -0.00000 1.91220 A20 1.88231 0.00000 0.00000 0.00000 0.00000 1.88231 A21 1.92777 -0.00000 0.00000 -0.00000 -0.00000 1.92777 A22 1.89947 -0.00000 0.00000 -0.00000 -0.00000 1.89947 A23 1.87787 0.00000 0.00000 0.00000 0.00000 1.87787 A24 1.89338 0.00000 0.00000 0.00000 0.00000 1.89338 A25 1.95314 0.00000 0.00000 0.00000 0.00000 1.95314 A26 1.91162 -0.00000 0.00000 -0.00000 -0.00000 1.91162 A27 2.13273 -0.00000 0.00000 -0.00000 -0.00000 2.13272 A28 2.11511 0.00000 0.00000 0.00000 0.00000 2.11511 A29 2.03535 0.00000 0.00000 0.00000 0.00000 2.03535 A30 1.91672 0.00000 0.00000 0.00000 0.00000 1.91672 A31 1.92915 -0.00000 0.00000 -0.00000 -0.00000 1.92915 A32 1.91892 0.00000 0.00000 0.00000 0.00000 1.91892 A33 1.90343 0.00000 0.00000 0.00000 0.00000 1.90343 A34 1.89926 0.00000 0.00000 0.00000 0.00000 1.89926 A35 1.89592 0.00000 0.00000 0.00000 0.00000 1.89592 A36 1.98865 0.00001 0.00000 0.00001 0.00001 1.98866 A37 2.11414 0.00000 0.00000 0.00000 0.00000 2.11414 A38 2.18040 -0.00001 0.00000 -0.00001 -0.00001 2.18039 A39 2.07460 -0.00000 0.00000 -0.00000 -0.00000 2.07460 A40 2.04854 0.00000 0.00000 0.00000 0.00000 2.04854 A41 2.16002 -0.00000 0.00000 -0.00000 -0.00000 2.16002 A42 2.12733 -0.00000 0.00000 -0.00000 -0.00000 2.12733 A43 2.06257 0.00000 0.00000 0.00000 0.00000 2.06258 A44 2.09325 0.00000 0.00000 0.00000 0.00000 2.09325 A45 2.00320 0.00003 0.00000 0.00004 0.00004 2.00323 A46 2.07571 -0.00002 0.00000 -0.00003 -0.00003 2.07569 A47 2.20425 -0.00001 0.00000 -0.00001 -0.00001 2.20424 A48 2.04233 -0.00000 0.00000 -0.00000 -0.00000 2.04233 A49 2.11491 0.00000 0.00000 0.00000 0.00000 2.11491 A50 2.12594 0.00000 0.00000 0.00000 0.00000 2.12594 A51 2.06721 -0.00000 0.00000 -0.00000 -0.00000 2.06721 A52 2.12494 -0.00000 0.00000 -0.00000 -0.00000 2.12494 A53 2.09104 0.00000 0.00000 0.00000 0.00000 2.09104 A54 1.92546 -0.00000 0.00000 -0.00000 -0.00000 1.92545 A55 2.13947 0.00000 0.00000 0.00000 0.00000 2.13947 A56 2.21823 0.00000 0.00000 0.00000 0.00000 2.21824 A57 1.92144 -0.00002 0.00000 -0.00002 -0.00002 1.92142 A58 2.10988 0.00001 0.00000 0.00001 0.00001 2.10989 A59 2.25183 0.00001 0.00000 0.00002 0.00002 2.25184 A60 2.06681 -0.00000 0.00000 -0.00000 -0.00000 2.06681 A61 2.08225 -0.00000 0.00000 -0.00000 -0.00000 2.08225 A62 2.13413 0.00000 0.00000 0.00000 0.00000 2.13413 A63 2.11852 -0.00004 0.00000 -0.00004 -0.00004 2.11848 A64 2.08481 -0.00006 0.00000 -0.00007 -0.00007 2.08474 A65 2.07985 0.00009 0.00000 0.00011 0.00011 2.07996 A66 2.00136 0.00000 0.00000 0.00000 0.00000 2.00136 A67 2.12466 -0.00000 0.00000 -0.00000 -0.00000 2.12466 A68 2.15715 0.00000 0.00000 0.00000 0.00000 2.15715 A69 2.10630 0.00001 0.00000 0.00001 0.00001 2.10631 A70 2.09969 0.00001 0.00000 0.00002 0.00002 2.09970 A71 2.07713 -0.00002 0.00000 -0.00003 -0.00003 2.07710 A72 2.10535 0.00001 0.00000 0.00001 0.00001 2.10536 A73 2.07628 0.00001 0.00000 0.00001 0.00001 2.07630 A74 2.10155 -0.00002 0.00000 -0.00003 -0.00003 2.10152 A75 2.08715 -0.00009 0.00000 -0.00011 -0.00011 2.08704 A76 2.10297 0.00004 0.00000 0.00005 0.00005 2.10302 A77 2.09305 0.00005 0.00000 0.00006 0.00006 2.09311 A78 2.08784 -0.00009 0.00000 -0.00011 -0.00011 2.08773 A79 2.10325 0.00005 0.00000 0.00005 0.00005 2.10331 A80 2.09209 0.00005 0.00000 0.00006 0.00006 2.09215 A81 2.09985 0.00007 0.00000 0.00009 0.00009 2.09994 A82 2.09103 -0.00004 0.00000 -0.00005 -0.00005 2.09098 A83 2.09230 -0.00003 0.00000 -0.00004 -0.00004 2.09226 A84 3.14138 -0.00000 0.00000 -0.00000 -0.00000 3.14138 A85 3.14155 -0.00000 0.00000 -0.00000 -0.00000 3.14155 D1 0.00634 -0.00000 0.00000 -0.00000 -0.00000 0.00634 D2 -3.13704 0.00000 0.00000 0.00000 0.00000 -3.13704 D3 -0.00627 0.00000 0.00000 0.00000 0.00000 -0.00627 D4 3.12703 -0.00000 0.00000 -0.00000 -0.00000 3.12703 D5 -2.89456 -0.00001 0.00000 -0.00001 -0.00001 -2.89456 D6 -0.81560 -0.00000 0.00000 -0.00000 -0.00000 -0.81560 D7 1.30683 -0.00000 0.00000 -0.00000 -0.00000 1.30682 D8 3.02930 -0.00000 0.00000 -0.00000 -0.00000 3.02930 D9 0.01427 0.00000 0.00000 0.00000 0.00000 0.01427 D10 -1.02116 0.00000 0.00000 0.00000 0.00000 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0.00000 0.00000 0.00000 -0.00738 D85 0.00530 -0.00000 0.00000 -0.00000 -0.00000 0.00530 D86 -3.12713 0.00000 0.00000 0.00000 0.00000 -3.12713 D87 3.13931 -0.00000 0.00000 -0.00000 -0.00000 3.13930 D88 0.00687 -0.00000 0.00000 -0.00000 -0.00000 0.00687 D89 -2.96433 0.00001 0.00000 0.00001 0.00001 -2.96432 D90 0.17735 0.00001 0.00000 0.00001 0.00001 0.17736 D91 0.18514 0.00001 0.00000 0.00001 0.00001 0.18515 D92 -2.95637 0.00001 0.00000 0.00001 0.00001 -2.95636 D93 3.14090 -0.00000 0.00000 -0.00000 -0.00000 3.14090 D94 -0.00130 0.00000 0.00000 0.00000 0.00000 -0.00130 D95 -0.00252 0.00000 0.00000 0.00000 0.00000 -0.00252 D96 3.13846 0.00000 0.00000 0.00000 0.00000 3.13846 D97 3.14016 -0.00000 0.00000 -0.00000 -0.00000 3.14016 D98 -0.00081 -0.00000 0.00000 -0.00000 -0.00000 -0.00081 D99 -0.00172 -0.00000 0.00000 -0.00000 -0.00000 -0.00172 D100 3.14049 -0.00000 0.00000 -0.00000 -0.00000 3.14049 D101 -3.13359 0.00000 0.00000 0.00000 0.00000 -3.13359 D102 0.02088 0.00000 0.00000 0.00000 0.00000 0.02089 D103 0.00792 0.00000 0.00000 0.00000 0.00000 0.00792 D104 -3.12079 0.00000 0.00000 0.00000 0.00000 -3.12079 D105 3.13519 -0.00000 0.00000 -0.00000 -0.00000 3.13519 D106 -0.00372 -0.00000 0.00000 -0.00000 -0.00000 -0.00372 D107 -0.00632 -0.00000 0.00000 -0.00000 -0.00000 -0.00632 D108 3.13796 -0.00000 0.00000 -0.00000 -0.00000 3.13796 D109 -0.00424 0.00000 0.00000 0.00000 0.00000 -0.00424 D110 -3.13944 0.00000 0.00000 0.00000 0.00000 -3.13944 D111 3.12464 -0.00000 0.00000 -0.00000 -0.00000 3.12464 D112 -0.01057 -0.00000 0.00000 -0.00000 -0.00000 -0.01057 D113 0.00109 0.00000 0.00000 0.00000 0.00000 0.00109 D114 -3.13893 0.00000 0.00000 0.00000 0.00000 -3.13893 D115 3.13995 0.00000 0.00000 0.00000 0.00000 3.13995 D116 -0.00007 0.00000 0.00000 0.00000 0.00000 -0.00007 D117 -0.00111 -0.00000 0.00000 -0.00000 -0.00000 -0.00111 D118 -3.13965 -0.00000 0.00000 -0.00000 -0.00000 -3.13965 D119 3.13413 -0.00000 0.00000 -0.00000 -0.00000 3.13413 D120 -0.00441 -0.00000 0.00000 -0.00000 -0.00000 -0.00441 D121 0.00268 0.00000 0.00000 0.00000 0.00000 0.00268 D122 3.14122 0.00000 0.00000 0.00000 0.00000 3.14122 D123 -3.14048 -0.00000 0.00000 -0.00000 -0.00000 -3.14048 D124 -0.00194 0.00000 0.00000 0.00000 0.00000 -0.00194 Item Value Threshold Converged? Maximum Force 0.041057 0.000002 NO RMS Force 0.002547 0.000001 NO Maximum Displacement 0.044422 0.000006 NO RMS Displacement 0.003139 0.000004 NO Predicted change in Energy=-1.966317D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.754976 -1.551449 2.612808 2 9 0 -3.555068 -0.922610 1.741142 3 9 0 -6.939010 -0.985825 -1.489767 4 8 0 -0.783730 0.306515 -1.222797 5 7 0 -2.201503 2.003537 0.786119 6 7 0 1.568800 -1.038662 0.238998 7 7 0 -1.991977 2.743201 -0.322325 8 7 0 -3.826830 3.466147 0.769195 9 7 0 8.686285 0.778322 -1.728646 10 6 0 -1.506220 -0.180017 -0.117943 11 6 0 -0.867427 -1.539242 0.287817 12 6 0 -1.385938 0.832490 1.046414 13 6 0 -2.976203 -0.397423 -0.489844 14 6 0 -0.780406 -2.488689 -0.909744 15 6 0 0.497942 -1.351362 0.898314 16 6 0 -3.934455 -0.763216 0.453440 17 6 0 -3.420532 -0.238118 -1.803047 18 6 0 2.667794 -0.933023 1.067781 19 6 0 -5.269987 -0.967010 0.153741 20 6 0 -4.752396 -0.433649 -2.157512 21 6 0 -3.304496 2.437274 1.415085 22 6 0 2.413620 -1.173293 2.390640 23 6 0 -5.652360 -0.794801 -1.168052 24 6 0 3.972503 -0.574393 0.480482 25 6 0 -2.990422 3.609088 -0.287719 26 6 0 5.155801 -0.656660 1.226447 27 6 0 4.033092 -0.142100 -0.850518 28 6 0 6.372601 -0.307113 0.663058 29 6 0 5.245622 0.208429 -1.425023 30 6 0 6.418910 0.127755 -0.667079 31 6 0 7.679196 0.489387 -1.257289 32 1 0 -1.520356 -1.972723 1.052715 33 1 0 -0.341173 1.141756 1.130039 34 1 0 -1.716170 0.404797 1.992973 35 1 0 -0.119358 -2.067803 -1.667997 36 1 0 -1.769238 -2.646319 -1.346345 37 1 0 -0.381681 -3.454216 -0.591461 38 1 0 -1.021947 1.243060 -1.339066 39 1 0 -2.694699 0.037826 -2.558910 40 1 0 -5.980319 -1.246597 0.921467 41 1 0 -5.094576 -0.310988 -3.177888 42 1 0 -3.673383 1.982422 2.323920 43 1 0 3.092368 -1.142210 3.229954 44 1 0 -3.111592 4.367435 -1.047719 45 1 0 5.132646 -1.007405 2.252467 46 1 0 3.116405 -0.083014 -1.425272 47 1 0 7.286503 -0.373826 1.242392 48 1 0 5.289986 0.545131 -2.454668 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.442040 0.000000 3 F 8.737761 4.679085 0.000000 4 O 4.531171 4.239811 6.295148 0.000000 5 N 4.971467 3.362520 6.046479 2.987592 0.000000 6 N 2.561295 5.340779 8.681834 3.079081 4.875397 7 N 5.882583 4.487686 6.304101 2.864987 1.348945 8 N 7.040463 4.503301 5.882909 4.817859 2.186596 9 N 9.337115 12.836795 15.726383 9.495244 11.241402 10 C 3.801425 2.864510 5.660957 1.406914 2.463463 11 C 2.835123 3.117018 6.350605 2.386583 3.818291 12 C 3.566549 2.875438 6.369858 2.405956 1.450603 13 C 4.987978 2.363938 4.129153 2.416545 2.827162 14 C 3.955273 4.144701 6.365801 2.812682 5.007550 15 C 1.745162 4.161860 7.819514 2.981669 4.307544 16 C 5.222543 1.351858 3.585102 3.725744 3.281573 17 C 6.217675 3.612189 3.610664 2.754277 3.635221 18 C 2.535435 6.259196 9.941556 4.323913 5.693222 19 C 6.533664 2.337255 2.342458 4.862430 4.317366 20 C 7.371334 4.107576 2.352033 4.143893 4.594768 21 C 5.815820 3.384955 5.776285 4.225260 1.341760 22 C 1.715652 6.009153 10.127408 5.046761 5.828043 23 C 7.478059 3.588646 1.339947 4.991939 4.853647 24 C 3.981700 7.640343 11.095597 5.128246 6.697573 25 C 7.005156 4.997138 6.176527 4.080545 2.086460 26 C 4.699991 8.730114 12.400429 6.496501 7.835845 27 C 4.972619 8.056430 11.023045 4.851970 6.793564 28 C 6.075164 10.004984 13.501640 7.426039 8.880850 29 C 6.290243 9.421040 12.243189 6.033539 7.973157 30 C 6.757036 10.314215 13.429479 7.226257 8.941021 31 C 8.190695 11.712942 14.694293 8.464972 10.202763 32 H 2.790788 2.390966 6.066299 3.303860 4.042978 33 H 3.263970 3.868356 7.410900 2.535611 2.078888 34 H 3.212111 2.281879 6.429725 3.349669 2.061071 35 H 4.399588 4.973710 6.907249 2.505389 5.189780 36 H 4.821337 3.961432 5.431791 3.115400 5.133753 37 H 3.896132 4.681928 7.063885 3.834491 5.915787 38 H 5.155972 4.538117 6.324734 0.973336 2.546779 39 H 6.416598 4.489223 4.495009 2.347168 3.911072 40 H 6.951098 2.580441 2.607900 5.832200 4.986094 41 H 8.323952 5.190475 2.589805 4.773583 5.425887 42 H 5.672924 2.965272 5.832582 4.872162 2.128781 43 H 2.451887 6.815658 11.087325 6.078645 6.625189 44 H 7.961344 5.996582 6.595599 4.684087 3.127177 45 H 4.426040 8.703161 12.638420 6.986226 8.062611 46 H 4.902932 7.432338 10.096068 3.924765 6.125691 47 H 6.776849 10.866903 14.498430 8.465735 9.791951 48 H 7.116268 9.899194 12.362168 6.201972 8.291685 6 7 8 9 10 6 N 0.000000 7 N 5.224625 0.000000 8 N 7.048917 2.254053 0.000000 9 N 7.604712 10.948231 13.040002 0.000000 10 C 3.212542 2.970343 4.412114 10.363394 0.000000 11 C 2.487603 4.469475 5.834699 10.035469 1.555696 12 C 3.589375 2.427251 3.601520 10.447659 1.547696 13 C 4.647521 3.295494 4.151616 11.786884 1.531805 14 C 2.990143 5.402374 6.896347 10.047995 2.546315 15 C 1.295845 4.945210 6.475238 8.859200 2.534067 16 C 5.514315 4.082891 4.242498 12.900423 2.561821 17 C 5.450161 3.622371 4.528033 12.149638 2.550989 18 C 1.380518 6.095941 7.849968 6.853534 4.404016 19 C 6.839694 4.973697 4.702591 14.190388 3.854752 20 C 6.787254 4.591318 4.962932 13.500035 3.842112 21 C 6.100355 2.198839 1.322341 12.506558 3.526214 22 C 2.315471 6.489098 7.943343 7.753944 4.758648 23 C 7.361006 5.160535 5.024058 14.435571 4.321014 24 C 2.460010 6.872114 8.788567 5.378645 5.525401 25 C 6.531885 1.322062 1.355389 12.101033 4.072959 26 C 3.739995 8.065264 9.894154 4.822454 6.813010 27 C 2.839649 6.701150 8.798937 4.823950 5.587672 28 C 4.877653 8.957765 10.875530 3.500221 7.918456 29 C 4.224124 7.747506 9.886188 3.500732 6.888158 30 C 5.070017 8.814898 10.871198 2.586726 7.950092 31 C 6.473851 9.974238 12.056383 1.148864 9.279983 32 H 3.328286 4.934886 5.914516 10.930679 2.141129 33 H 3.032520 2.720136 4.205093 9.476242 2.159138 34 H 3.993874 3.302243 3.914636 11.054458 2.200467 35 H 2.746932 5.335100 7.092944 9.254375 2.808877 36 H 4.029934 5.490461 6.787594 11.008736 2.767815 37 H 3.213866 6.408859 7.849322 10.071523 3.494165 38 H 3.795855 2.055515 4.153823 9.727154 1.936700 39 H 5.211961 3.579831 4.910335 11.435229 2.723648 40 H 7.582756 5.776883 5.183691 15.041032 4.715456 41 H 7.523643 5.206576 5.608332 13.899606 4.717703 42 H 6.399557 3.226225 2.154566 13.062716 3.916048 43 H 3.358243 7.318858 8.669925 7.718034 5.768990 44 H 7.265507 2.101873 2.150596 12.350518 4.911316 45 H 4.093414 8.453216 10.123487 5.627294 7.097743 46 H 2.465389 5.941342 8.100663 5.644245 4.804912 47 H 5.843025 9.912335 11.767561 3.480502 8.899441 48 H 4.859163 7.899707 10.101582 3.480853 7.223194 11 12 13 14 15 11 C 0.000000 12 C 2.543509 0.000000 13 C 2.521000 2.530161 0.000000 14 C 1.530743 3.901724 3.061247 0.000000 15 C 1.507395 2.887932 3.860915 2.489329 0.000000 16 C 3.168013 3.064773 1.393498 3.844939 4.493326 17 C 3.547250 3.661311 1.395460 3.582364 4.887853 18 C 3.670646 4.421566 5.879436 4.268582 2.216300 19 C 4.441617 4.372745 2.449506 4.858276 5.828475 20 C 4.721753 4.816771 2.436655 4.642932 6.143803 21 C 4.798200 2.528263 3.431040 6.003413 5.392527 22 C 3.914212 4.501861 6.160304 4.777510 2.434865 23 C 5.056612 5.074868 2.789210 5.164486 6.511977 24 C 4.938925 5.568887 7.018360 5.309181 3.584807 25 C 5.598540 3.473294 4.011631 6.515671 6.179111 26 C 6.159486 6.711508 8.315188 6.569490 4.720798 27 C 5.221389 5.823578 7.023211 5.355348 4.125289 28 C 7.353704 7.851152 9.420057 7.641891 5.971384 29 C 6.584645 7.104579 8.296989 6.622158 5.511017 30 C 7.535345 8.021744 9.411449 7.663865 6.300485 31 C 8.918938 9.359564 10.719745 8.975221 7.720453 32 H 1.095121 2.808438 2.642072 2.159859 2.117418 33 H 2.859027 1.092783 3.454921 4.187335 2.640729 34 H 2.721620 1.089931 2.897520 4.204008 3.030621 35 H 2.159674 4.169406 3.512802 1.090448 2.735014 36 H 2.170108 4.239614 2.692192 1.092362 3.443184 37 H 2.162453 4.697554 4.010718 1.092029 2.723079 38 H 3.226737 2.447768 2.689140 3.764121 3.747927 39 H 3.732281 3.916977 2.133008 3.573170 4.906649 40 H 5.160311 5.044457 3.426019 5.651125 6.479149 41 H 5.602545 5.736398 3.423530 5.338439 6.998147 42 H 4.941783 2.861253 3.750598 6.230307 5.526881 43 H 4.949120 5.359340 7.156756 5.826533 3.494472 44 H 6.458233 4.456356 4.799315 7.242921 7.037074 45 H 6.335897 6.879806 8.581712 6.867166 4.840715 46 H 4.574516 5.217133 6.172014 4.608490 3.723454 47 H 8.291923 8.758131 10.407898 8.612744 6.867207 48 H 7.055464 7.543746 8.548615 6.959922 6.148403 16 17 18 19 20 16 C 0.000000 17 C 2.373094 0.000000 18 C 6.632945 6.766999 0.000000 19 C 1.383834 2.789406 7.990307 0.000000 20 C 2.755849 1.392026 8.106239 2.427811 0.000000 21 C 3.400698 4.186593 6.866424 4.128353 4.806461 22 C 6.649734 7.245612 1.368316 8.005254 8.519656 23 C 2.362505 2.386245 8.616439 1.386724 1.385422 24 C 7.909259 7.744970 1.475060 9.256595 9.116067 25 C 4.534044 4.157187 7.381298 5.131469 4.790031 26 C 9.123687 9.105301 2.508332 10.485423 10.472501 27 C 8.097401 7.514855 2.483842 9.393418 8.886958 28 C 10.319273 10.099104 3.779042 11.672392 11.477682 29 C 9.420538 8.685881 3.763267 10.698233 10.045355 30 C 10.451869 9.911555 4.266833 11.768712 11.284265 31 C 11.805613 11.136925 5.704678 13.107000 12.498275 32 H 2.765847 3.843813 4.315300 3.984889 4.808365 33 H 4.122910 4.470962 3.655471 5.449153 5.722655 34 H 2.941974 4.210459 4.675991 4.230159 5.210392 35 H 4.556030 3.776737 4.066992 5.573101 4.937117 36 H 3.387251 2.955467 5.333915 4.162402 3.801727 37 H 4.577718 4.587575 4.290548 5.535075 5.538906 38 H 3.964962 2.856987 4.913496 5.015847 4.171025 39 H 3.354537 1.083655 6.546127 3.873020 2.148843 40 H 2.153663 3.872017 8.655033 1.082655 3.413032 41 H 3.838871 2.167469 8.869444 3.400131 1.083191 42 H 3.332474 4.693249 7.091420 3.994743 5.204315 43 H 7.564980 8.280481 2.213371 8.911945 9.542912 44 H 5.408712 4.677294 8.122284 5.878646 5.193678 45 H 9.247079 9.497150 2.735783 10.612307 10.839334 46 H 7.328497 6.549681 2.671907 8.579412 7.910572 47 H 11.255398 11.132553 4.655713 12.617547 12.509917 48 H 9.760081 8.769904 4.633408 10.981958 10.094342 21 22 23 24 25 21 C 0.000000 22 C 6.832624 0.000000 23 C 4.757244 8.824260 0.000000 24 C 7.930847 2.537223 9.767509 0.000000 25 C 2.090773 7.697301 5.220645 8.159287 0.000000 26 C 9.010252 3.023543 11.071091 1.401223 9.319349 27 C 8.101008 3.767115 9.712611 1.400753 7.982349 28 C 10.086794 4.405490 12.173352 2.421826 10.193469 29 C 9.281082 4.948603 10.947077 2.421692 8.982781 30 C 10.208522 5.204298 12.116833 2.791919 10.039877 31 C 11.470717 6.618019 13.393561 4.229781 11.158555 32 H 4.771010 4.231466 4.836606 5.696866 5.925746 33 H 3.246675 3.812801 6.102473 4.687739 3.887967 34 H 2.643425 4.438882 5.188902 5.967198 4.134338 35 H 6.320302 4.867099 5.699525 4.856909 6.509628 36 H 5.985436 5.799238 4.305641 6.371637 6.460812 37 H 6.875953 4.680731 5.931695 5.329293 7.535784 38 H 3.771143 5.617169 5.061901 5.617689 3.252431 39 H 4.682077 7.215246 3.372760 7.352843 4.242602 40 H 4.579803 8.521857 2.162815 9.985239 5.829175 41 H 5.643823 9.387496 2.141176 9.780848 5.305425 42 H 1.081179 6.856719 4.880900 8.270136 3.151688 43 H 7.551578 1.079868 9.794561 2.942219 8.482287 44 H 3.134986 8.546926 5.754882 8.771628 1.080450 45 H 9.151633 2.727584 11.316426 2.161796 9.682396 46 H 7.459722 4.030360 8.801366 2.146219 7.226270 47 H 10.959077 5.069775 13.168206 3.406366 11.127445 48 H 9.613548 5.890965 11.098906 3.406493 9.091130 26 27 28 29 30 26 C 0.000000 27 C 2.416409 0.000000 28 C 1.385710 2.791316 0.000000 29 C 2.790473 1.386779 2.428158 0.000000 30 C 2.407528 2.408028 1.400186 1.399140 0.000000 31 C 3.721543 3.722676 2.455470 2.455475 1.437861 32 H 6.806856 6.149330 8.076191 7.528285 8.390569 33 H 5.784490 4.970421 6.884189 6.213833 7.067995 34 H 6.995588 6.437278 8.228226 7.758080 8.563420 35 H 6.180326 4.649671 7.118945 5.832948 6.969308 36 H 7.650762 6.339084 8.706269 7.573904 8.671946 37 H 6.464891 5.525165 7.556349 6.765821 7.686630 38 H 6.953803 5.264102 7.816066 6.352974 7.553928 39 H 8.743089 6.943641 9.628915 8.022687 9.308329 40 H 11.155905 10.228794 12.391289 11.560487 12.575897 41 H 11.161895 9.421226 12.093347 10.500573 11.792244 42 H 9.280286 8.601186 10.436581 9.836172 10.688323 43 H 2.916771 4.305280 4.248090 5.303729 5.278784 44 H 9.937965 8.451112 10.711119 9.342521 10.437923 45 H 1.084563 3.403864 2.134039 3.874913 3.386269 46 H 3.394087 1.083581 3.874811 2.149070 3.394970 47 H 2.149451 3.875391 1.084110 3.408712 2.156474 48 H 3.874650 2.150666 3.408605 1.084207 2.155028 31 32 33 34 35 31 C 0.000000 32 H 9.799483 0.000000 33 H 8.393524 3.331131 0.000000 34 H 9.942045 2.564182 1.782802 0.000000 35 H 8.217381 3.061716 4.263740 4.697474 0.000000 36 H 9.955575 2.504229 4.745668 4.523624 1.777707 37 H 8.998504 2.488919 4.907969 4.832406 1.774792 38 H 8.734106 4.038599 2.563239 3.505298 3.447416 39 H 10.464981 4.297118 4.512881 4.670314 3.443803 40 H 13.940694 4.520591 6.127618 4.696615 6.459920 41 H 12.942124 5.782250 6.577503 6.218021 5.488075 42 H 11.997302 4.679172 3.638090 2.535568 6.706028 43 H 6.620909 5.167916 4.627672 5.200519 5.929741 44 H 11.468404 6.865963 4.777327 5.186088 7.123938 45 H 4.587340 6.828886 5.986772 6.997709 6.639129 46 H 4.601622 5.586678 4.470405 5.939372 3.803744 47 H 2.673527 8.952833 7.777600 9.067401 8.135521 48 H 2.673042 8.063627 6.701942 8.299845 6.058653 36 37 38 39 40 36 H 0.000000 37 H 1.774221 0.000000 38 H 3.960526 4.799297 0.000000 39 H 3.087301 4.627663 2.395560 0.000000 40 H 4.983513 6.205423 5.991147 4.955610 0.000000 41 H 4.457151 6.227429 4.731030 2.502842 4.297048 42 H 6.206598 6.992266 4.581946 5.346149 4.208965 43 H 6.843980 5.658410 6.594926 8.270041 9.362353 44 H 7.147296 8.296916 3.770042 4.604673 6.604895 45 H 7.954464 6.669529 7.472799 9.247118 11.194943 46 H 5.517814 4.929184 4.346477 5.921880 9.466335 47 H 9.688768 8.464802 8.849214 10.688487 13.299372 48 H 7.826006 7.185689 6.447649 8.001463 11.900770 41 42 43 44 45 41 H 0.000000 42 H 6.127758 0.000000 43 H 10.429642 7.507304 0.000000 44 H 5.509763 4.167955 9.335084 0.000000 45 H 11.600424 9.300017 2.266359 10.380154 0.000000 46 H 8.399039 8.026437 4.774265 7.664006 4.294822 47 H 13.146633 11.262358 4.704422 11.655237 2.461864 48 H 10.444861 10.258786 6.323888 9.336810 4.959057 46 47 48 46 H 0.000000 47 H 4.958904 0.000000 48 H 2.485694 4.301025 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2894128 0.0617756 0.0598759 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3108.2583740679 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : TetraHydroFuran, Eps= 7.425700 Eps(inf)= 1.974025 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-44069.chk" B after Tr= -0.000429 -0.000142 0.000224 Rot= 1.000000 0.000005 0.000012 0.000010 Ang= 0.00 deg. ExpMin= 1.17D-01 ExpMax= 2.19D+04 ExpMxC= 3.30D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 1009 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 1009 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= 41359107. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 3478. Iteration 1 A*A^-1 deviation from orthogonality is 2.22D-15 for 3682 241. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 3478. Iteration 1 A^-1*A deviation from orthogonality is 2.81D-15 for 820 242. Error on total polarization charges = 0.00945 SCF Done: E(RM062X) = -1794.87981430 A.U. after 10 cycles NFock= 10 Conv=0.79D-08 -V/T= 2.0070 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000019684 -0.000012636 -0.000005935 2 9 -0.000000080 -0.000003485 -0.000000723 3 9 -0.000001948 0.000001175 -0.000000137 4 8 0.000001833 0.000003777 0.000000713 5 7 0.000012020 0.000012701 0.000018145 6 7 -0.000001650 -0.000003549 0.000004264 7 7 -0.000003907 -0.000001966 0.000002501 8 7 -0.000001789 -0.000000701 0.000003291 9 7 0.020417319 0.005860274 -0.009558047 10 6 0.000003701 -0.000003766 -0.000003754 11 6 0.000003172 -0.000000984 -0.000001658 12 6 0.000000739 -0.000009504 -0.000003996 13 6 -0.000003044 0.000013139 0.000006322 14 6 0.000004339 0.000001432 -0.000001485 15 6 -0.000013764 -0.000011896 0.000018787 16 6 -0.000000177 0.000003746 0.000000994 17 6 0.000001299 -0.000007598 -0.000000814 18 6 -0.000005494 -0.000010687 0.000021799 19 6 -0.000000326 -0.000000809 -0.000000210 20 6 -0.000000995 0.000002064 0.000000677 21 6 -0.000005004 -0.000009299 -0.000003866 22 6 0.000003979 0.000014498 -0.000015474 23 6 0.000001414 0.000000644 0.000000376 24 6 0.000056346 0.000016657 -0.000028367 25 6 -0.000001517 -0.000000542 0.000004378 26 6 -0.000093516 -0.000023432 -0.000001667 27 6 -0.000059816 -0.000017477 0.000068015 28 6 0.000007017 0.000079210 -0.000239146 29 6 0.000211568 -0.000013209 0.000138588 30 6 -0.000510728 -0.000144674 0.000234052 31 6 -0.019979577 -0.005729734 0.009351539 32 1 -0.000010145 0.000000855 -0.000009248 33 1 -0.000000663 0.000000285 -0.000000741 34 1 0.000005004 -0.000003920 0.000001382 35 1 -0.000002600 0.000003327 -0.000003368 36 1 -0.000001111 -0.000001735 -0.000001651 37 1 0.000003064 0.000001642 -0.000004032 38 1 -0.000005435 -0.000001469 -0.000002116 39 1 -0.000000342 0.000003619 0.000001059 40 1 0.000000114 -0.000001096 -0.000000150 41 1 -0.000000611 0.000002757 0.000000555 42 1 0.000002618 -0.000000528 0.000005139 43 1 0.000000298 -0.000002977 -0.000004842 44 1 -0.000000466 0.000001132 0.000005848 45 1 -0.000010225 -0.000007757 0.000003319 46 1 -0.000007783 -0.000001326 0.000004945 47 1 0.000005939 -0.000001536 0.000000954 48 1 0.000000612 0.000005357 -0.000006220 ------------------------------------------------------------------- Cartesian Forces: Max 0.020417319 RMS 0.002716362 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.023292462 RMS 0.001445012 Search for a local minimum. Step number 188 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 63 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Use linear search instead of GDIIS. Skip linear search -- no minimum in search direction. Steepest descent instead of Quadratic search. Steepest descent step scaled to max of 0.05000. Iteration 1 RMS(Cart)= 0.00313720 RMS(Int)= 0.00000013 Iteration 2 RMS(Cart)= 0.00000036 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29788 -0.00001 0.00000 -0.00003 -0.00003 3.29785 R2 3.24211 0.00002 0.00000 0.00005 0.00005 3.24216 R3 2.55464 -0.00000 0.00000 -0.00000 -0.00000 2.55464 R4 2.53213 0.00000 0.00000 0.00000 0.00000 2.53214 R5 2.65868 0.00000 0.00000 0.00000 0.00000 2.65869 R6 1.83934 -0.00000 0.00000 -0.00000 -0.00000 1.83934 R7 2.54914 -0.00000 0.00000 -0.00000 -0.00000 2.54914 R8 2.74124 0.00000 0.00000 0.00001 0.00001 2.74125 R9 2.53556 -0.00000 0.00000 -0.00000 -0.00000 2.53556 R10 2.44879 0.00001 0.00000 0.00003 0.00003 2.44882 R11 2.60880 0.00001 0.00000 0.00002 0.00002 2.60882 R12 2.49834 0.00000 0.00000 0.00000 0.00000 2.49834 R13 2.49886 0.00000 0.00000 0.00000 0.00000 2.49887 R14 2.56131 -0.00000 0.00000 -0.00000 -0.00000 2.56131 R15 2.17104 0.02329 0.00000 0.05000 0.05000 2.22104 R16 2.93984 0.00000 0.00000 0.00000 0.00000 2.93984 R17 2.92472 -0.00000 0.00000 -0.00000 -0.00000 2.92472 R18 2.89469 0.00000 0.00000 0.00000 0.00000 2.89469 R19 2.89268 -0.00000 0.00000 -0.00000 -0.00000 2.89268 R20 2.84856 0.00000 0.00000 0.00001 0.00001 2.84857 R21 2.06948 0.00000 0.00000 0.00000 0.00000 2.06948 R22 2.06506 -0.00000 0.00000 -0.00000 -0.00000 2.06506 R23 2.05967 -0.00000 0.00000 -0.00000 -0.00000 2.05967 R24 2.63333 0.00000 0.00000 0.00000 0.00000 2.63333 R25 2.63704 -0.00000 0.00000 -0.00000 -0.00000 2.63704 R26 2.06065 -0.00000 0.00000 -0.00000 -0.00000 2.06065 R27 2.06427 0.00000 0.00000 0.00000 0.00000 2.06427 R28 2.06364 0.00000 0.00000 0.00000 0.00000 2.06364 R29 2.61507 0.00000 0.00000 0.00000 0.00000 2.61507 R30 2.63055 0.00000 0.00000 0.00000 0.00000 2.63055 R31 2.04781 0.00000 0.00000 0.00000 0.00000 2.04781 R32 2.58574 -0.00001 0.00000 -0.00002 -0.00002 2.58573 R33 2.78746 0.00004 0.00000 0.00010 0.00010 2.78755 R34 2.62053 -0.00000 0.00000 -0.00000 -0.00000 2.62053 R35 2.04592 0.00000 0.00000 0.00000 0.00000 2.04592 R36 2.61807 -0.00000 0.00000 -0.00000 -0.00000 2.61807 R37 2.04693 0.00000 0.00000 0.00000 0.00000 2.04693 R38 2.04313 -0.00000 0.00000 -0.00000 -0.00000 2.04313 R39 2.04065 -0.00000 0.00000 -0.00001 -0.00001 2.04065 R40 2.64793 -0.00007 0.00000 -0.00015 -0.00015 2.64777 R41 2.64704 -0.00007 0.00000 -0.00015 -0.00015 2.64689 R42 2.04175 0.00000 0.00000 0.00000 0.00000 2.04175 R43 2.61861 0.00009 0.00000 0.00019 0.00019 2.61880 R44 2.04953 0.00001 0.00000 0.00002 0.00002 2.04954 R45 2.62063 0.00009 0.00000 0.00019 0.00019 2.62082 R46 2.04767 0.00000 0.00000 0.00001 0.00001 2.04768 R47 2.64597 -0.00017 0.00000 -0.00037 -0.00037 2.64560 R48 2.04867 0.00001 0.00000 0.00001 0.00001 2.04869 R49 2.64399 -0.00018 0.00000 -0.00038 -0.00038 2.64361 R50 2.04885 0.00001 0.00000 0.00001 0.00001 2.04887 R51 2.71716 0.00050 0.00000 0.00107 0.00107 2.71824 A1 1.56070 -0.00000 0.00000 -0.00001 -0.00001 1.56069 A2 1.87640 -0.00000 0.00000 -0.00000 -0.00000 1.87640 A3 2.09760 0.00000 0.00000 0.00000 0.00000 2.09761 A4 1.91306 -0.00000 0.00000 -0.00000 -0.00000 1.91306 A5 2.26403 -0.00000 0.00000 -0.00000 -0.00000 2.26402 A6 1.95075 0.00001 0.00000 0.00003 0.00003 1.95077 A7 1.79293 0.00000 0.00000 0.00000 0.00000 1.79294 A8 1.79177 -0.00000 0.00000 -0.00000 -0.00000 1.79177 A9 1.87141 0.00000 0.00000 0.00000 0.00000 1.87141 A10 1.90144 0.00000 0.00000 0.00000 0.00000 1.90144 A11 1.92967 -0.00000 0.00000 -0.00000 -0.00000 1.92967 A12 1.92138 -0.00000 0.00000 -0.00000 -0.00000 1.92138 A13 1.91067 0.00000 0.00000 0.00000 0.00000 1.91067 A14 1.92845 0.00000 0.00000 0.00000 0.00000 1.92846 A15 1.94036 -0.00000 0.00000 -0.00000 -0.00000 1.94036 A16 1.94837 0.00000 0.00000 0.00000 0.00000 1.94837 A17 1.85792 -0.00000 0.00000 -0.00000 -0.00000 1.85792 A18 1.92055 0.00000 0.00000 0.00000 0.00000 1.92055 A19 1.91220 -0.00000 0.00000 -0.00000 -0.00000 1.91220 A20 1.88231 -0.00000 0.00000 -0.00000 -0.00000 1.88231 A21 1.92777 0.00000 0.00000 0.00000 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Maximum Force 0.023292 0.000002 NO RMS Force 0.001445 0.000001 NO Maximum Displacement 0.044398 0.000006 NO RMS Displacement 0.003137 0.000004 NO Predicted change in Energy=-7.324336D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.754178 -1.551648 2.613097 2 9 0 -3.555772 -0.922555 1.741173 3 9 0 -6.939522 -0.985657 -1.489941 4 8 0 -0.784190 0.306365 -1.222633 5 7 0 -2.201983 2.003489 0.786194 6 7 0 1.568207 -1.038895 0.239357 7 7 0 -1.992374 2.743129 -0.322250 8 7 0 -3.827246 3.466173 0.769174 9 7 0 8.709779 0.784612 -1.738868 10 6 0 -1.506765 -0.180114 -0.117809 11 6 0 -0.868067 -1.539367 0.288008 12 6 0 -1.386490 0.832401 1.046541 13 6 0 -2.976740 -0.397447 -0.489789 14 6 0 -0.781015 -2.488829 -0.909538 15 6 0 0.497272 -1.351550 0.898599 16 6 0 -3.935070 -0.763167 0.453444 17 6 0 -3.420982 -0.238149 -1.803023 18 6 0 2.667174 -0.933297 1.068201 19 6 0 -5.270596 -0.966895 0.153669 20 6 0 -4.752836 -0.433617 -2.157564 21 6 0 -3.304986 2.437285 1.415102 22 6 0 2.412876 -1.173558 2.391029 23 6 0 -5.652879 -0.794695 -1.168152 24 6 0 3.971987 -0.574711 0.480979 25 6 0 -2.990782 3.609061 -0.287703 26 6 0 5.155193 -0.657039 1.226932 27 6 0 4.032779 -0.142401 -0.849924 28 6 0 6.372101 -0.307499 0.663528 29 6 0 5.245506 0.208080 -1.424282 30 6 0 6.418594 0.127349 -0.666404 31 6 0 7.679445 0.489069 -1.256739 32 1 0 -1.521071 -1.972807 1.052866 33 1 0 -0.341712 1.141613 1.130212 34 1 0 -1.716788 0.404736 1.993089 35 1 0 -0.119897 -2.067982 -1.667752 36 1 0 -1.769826 -2.646418 -1.346204 37 1 0 -0.382357 -3.454372 -0.591218 38 1 0 -1.022359 1.242917 -1.338931 39 1 0 -2.695088 0.037738 -2.558848 40 1 0 -5.980989 -1.246426 0.921358 41 1 0 -5.094948 -0.310961 -3.177965 42 1 0 -3.673934 1.982462 2.323926 43 1 0 3.091565 -1.142505 3.230389 44 1 0 -3.111882 4.367404 -1.047719 45 1 0 5.131976 -1.007811 2.252951 46 1 0 3.116161 -0.083230 -1.424787 47 1 0 7.285967 -0.374278 1.242923 48 1 0 5.289986 0.544812 -2.453919 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.442036 0.000000 3 F 8.737751 4.679086 0.000000 4 O 4.531183 4.239818 6.295148 0.000000 5 N 4.971465 3.362508 6.046492 2.987600 0.000000 6 N 2.561289 5.340799 8.681863 3.079108 4.875393 7 N 5.882596 4.487668 6.304095 2.864999 1.348945 8 N 7.040457 4.503267 5.882912 4.817870 2.186599 9 N 9.364257 12.863469 15.751078 9.520015 11.266240 10 C 3.801424 2.864518 5.660962 1.406916 2.463468 11 C 2.835114 3.117034 6.350611 2.386587 3.818292 12 C 3.566546 2.875442 6.369870 2.405957 1.450606 13 C 4.987970 2.363939 4.129157 2.416544 2.827168 14 C 3.955260 4.144726 6.365816 2.812676 5.007552 15 C 1.745149 4.161866 7.819521 2.981686 4.307540 16 C 5.222534 1.351857 3.585105 3.725745 3.281570 17 C 6.217666 3.612188 3.610666 2.754273 3.635237 18 C 2.535471 6.259238 9.941602 4.323956 5.693235 19 C 6.533654 2.337254 2.342460 4.862431 4.317367 20 C 7.371324 4.107575 2.352035 4.143889 4.594785 21 C 5.815806 3.384928 5.776301 4.225266 1.341760 22 C 1.715676 6.009166 10.127418 5.046777 5.828040 23 C 7.478049 3.588646 1.339949 4.991937 4.853658 24 C 3.981786 7.640434 11.095694 5.128334 6.697625 25 C 7.005163 4.997109 6.176516 4.080557 2.086462 26 C 4.700075 8.730168 12.400464 6.496521 7.835859 27 C 4.972697 8.056583 11.023252 4.852164 6.793672 28 C 6.075342 10.005112 13.501727 7.426098 8.880914 29 C 6.290397 9.421301 12.243538 6.033868 7.973380 30 C 6.757201 10.314393 13.429679 7.226448 8.941157 31 C 8.191427 11.713678 14.695013 8.465676 10.203414 32 H 2.790781 2.390983 6.066296 3.303863 4.042979 33 H 3.263982 3.868364 7.410909 2.535607 2.078891 34 H 3.212090 2.281890 6.429746 3.349669 2.061073 35 H 4.399577 4.973731 6.907266 2.505382 5.189779 36 H 4.821326 3.961464 5.431809 3.115393 5.133762 37 H 3.896115 4.681956 7.063900 3.834488 5.915788 38 H 5.155988 4.538115 6.324726 0.973335 2.546790 39 H 6.416589 4.489223 4.495011 2.347160 3.911092 40 H 6.951088 2.580440 2.607901 5.832201 4.986091 41 H 8.323940 5.190474 2.589806 4.773577 5.425908 42 H 5.672895 2.965247 5.832613 4.872167 2.128780 43 H 2.451902 6.815660 11.087327 6.078660 6.625180 44 H 7.961356 5.996551 6.595577 4.684099 3.127179 45 H 4.426124 8.703226 12.638465 6.986255 8.062646 46 H 4.903032 7.432527 10.096305 3.924970 6.125805 47 H 6.777008 10.867022 14.498513 8.465795 9.792016 48 H 7.116414 9.899464 12.362543 6.202301 8.291904 6 7 8 9 10 6 N 0.000000 7 N 5.224638 0.000000 8 N 7.048918 2.254052 0.000000 9 N 7.631554 10.971722 13.063615 0.000000 10 C 3.212557 2.970347 4.412117 10.389240 0.000000 11 C 2.487623 4.469481 5.834697 10.062020 1.555696 12 C 3.589362 2.427255 3.601525 10.473559 1.547696 13 C 4.647542 3.295491 4.151615 11.812375 1.531806 14 C 2.990169 5.402378 6.896350 10.073648 2.546314 15 C 1.295861 4.945221 6.475234 8.886208 2.534071 16 C 5.514337 4.082877 4.242479 12.926487 2.561825 17 C 5.450185 3.622379 4.528051 12.173970 2.550988 18 C 1.380530 6.095971 7.849984 6.880693 4.404052 19 C 6.839718 4.973682 4.702573 14.216201 3.854756 20 C 6.787280 4.591322 4.962950 13.524104 3.842114 21 C 6.100345 2.198837 1.322342 12.531298 3.526215 22 C 2.315447 6.489111 7.943339 7.780840 4.758654 23 C 7.361032 5.160528 5.024059 14.460494 4.321017 24 C 2.460083 6.872179 8.788619 5.405753 5.525484 25 C 6.531896 1.322063 1.355388 12.123801 4.072962 26 C 3.739998 8.065285 9.894171 4.848651 6.813036 27 C 2.839780 6.701283 8.799049 4.850145 5.587840 28 C 4.877731 8.957820 10.875589 3.525472 7.918538 29 C 4.224354 7.747765 9.886417 3.525981 6.888449 30 C 5.070186 8.815052 10.871332 2.613753 7.950271 31 C 6.474581 9.974876 12.057006 1.175323 9.280701 32 H 3.328306 4.934888 5.914509 10.957529 2.141128 33 H 3.032495 2.720145 4.205101 9.502030 2.159136 34 H 3.993850 3.302246 3.914639 11.080845 2.200466 35 H 2.746958 5.335104 7.092948 9.279307 2.808873 36 H 4.029962 5.490467 6.787604 11.033960 2.767816 37 H 3.213889 6.408863 7.849323 10.097179 3.494163 38 H 3.795878 2.055530 4.153837 9.751129 1.936700 39 H 5.211983 3.579849 4.910365 11.458673 2.723645 40 H 7.582780 5.776864 5.183662 15.067203 4.715461 41 H 7.523669 5.206585 5.608360 13.922707 4.717703 42 H 6.399537 3.226222 2.154567 13.088068 3.916048 43 H 3.358218 7.318869 8.669916 7.744135 5.768992 44 H 7.265525 2.101873 2.150596 12.371975 4.911319 45 H 4.093407 8.453259 10.123526 5.652263 7.097779 46 H 2.465529 5.941467 8.100779 5.669247 4.805104 47 H 5.843086 9.912397 11.767625 3.501621 8.899519 48 H 4.859373 7.899961 10.101811 3.501969 7.223486 11 12 13 14 15 11 C 0.000000 12 C 2.543505 0.000000 13 C 2.521002 2.530164 0.000000 14 C 1.530742 3.901719 3.061254 0.000000 15 C 1.507398 2.887921 3.860919 2.489333 0.000000 16 C 3.168022 3.064778 1.393498 3.844957 4.493330 17 C 3.547246 3.661318 1.395460 3.582360 4.887857 18 C 3.670688 4.421577 5.879476 4.268622 2.216343 19 C 4.441625 4.372753 2.449507 4.858295 5.828480 20 C 4.721751 4.816780 2.436657 4.642933 6.143807 21 C 4.798195 2.528264 3.431044 6.003414 5.392514 22 C 3.914218 4.501855 6.160310 4.777512 2.434865 23 C 5.056616 5.074878 2.789212 5.164497 6.511982 24 C 4.939020 5.568940 7.018448 5.309276 3.584903 25 C 5.598543 3.473299 4.011626 6.515675 6.179118 26 C 6.159524 6.711526 8.315218 6.569514 4.720844 27 C 5.221561 5.823683 7.023396 5.355548 4.125431 28 C 7.353812 7.851229 9.420141 7.641976 5.971509 29 C 6.584928 7.104794 8.297304 6.622479 5.511256 30 C 7.535535 8.021883 9.411637 7.664064 6.300669 31 C 8.919683 9.360242 10.720466 8.975957 7.721202 32 H 1.095121 2.808441 2.642067 2.159859 2.117420 33 H 2.859022 1.092782 3.454921 4.187323 2.640719 34 H 2.721611 1.089930 2.897527 4.204002 3.030596 35 H 2.159673 4.169395 3.512810 1.090448 2.735019 36 H 2.170110 4.239617 2.692203 1.092364 3.443190 37 H 2.162452 4.697548 4.010724 1.092029 2.723080 38 H 3.226739 2.447772 2.689134 3.764115 3.747944 39 H 3.732272 3.916982 2.133007 3.573156 4.906651 40 H 5.160321 5.044464 3.426020 5.651148 6.479154 41 H 5.602541 5.736408 3.423532 5.338435 6.998151 42 H 4.941775 2.861251 3.750606 6.230306 5.526858 43 H 4.949120 5.359330 7.156756 5.826530 3.494467 44 H 6.458236 4.456361 4.799307 7.242925 7.037086 45 H 6.335935 6.879840 8.581750 6.867183 4.840754 46 H 4.574721 5.217251 6.172228 4.608727 3.723619 47 H 8.292019 8.758205 10.407977 8.612817 6.867314 48 H 7.055749 7.543955 8.548942 6.960255 6.148632 16 17 18 19 20 16 C 0.000000 17 C 2.373094 0.000000 18 C 6.632986 6.767038 0.000000 19 C 1.383835 2.789406 7.990350 0.000000 20 C 2.755850 1.392027 8.106281 2.427810 0.000000 21 C 3.400689 4.186613 6.866430 4.128350 4.806484 22 C 6.649743 7.245617 1.368308 8.005263 8.519662 23 C 2.362506 2.386246 8.616482 1.386724 1.385422 24 C 7.909350 7.745059 1.475110 9.256688 9.116158 25 C 4.534023 4.157198 7.381326 5.131446 4.790037 26 C 9.123729 9.105321 2.508336 10.485465 10.472524 27 C 8.097576 7.515060 2.483868 9.393603 8.887168 28 C 10.319377 10.099166 3.779136 11.672495 11.477747 29 C 9.420836 8.686229 3.763377 10.698546 10.045711 30 C 10.452055 9.911749 4.266964 11.768902 11.284462 31 C 11.806345 11.137628 5.705377 13.107732 12.498977 32 H 2.765850 3.843800 4.315346 3.984890 4.808354 33 H 4.122914 4.470963 3.655474 5.449159 5.722659 34 H 2.941986 4.210468 4.675989 4.230176 5.210407 35 H 4.556046 3.776738 4.067028 5.573119 4.937123 36 H 3.387278 2.955463 5.333957 4.162428 3.801729 37 H 4.577737 4.587571 4.290586 5.535095 5.538907 38 H 3.964955 2.856979 4.913538 5.015839 4.171017 39 H 3.354536 1.083655 6.546163 3.873019 2.148844 40 H 2.153663 3.872016 8.655076 1.082655 3.413031 41 H 3.838871 2.167470 8.869485 3.400130 1.083191 42 H 3.332473 4.693273 7.091414 3.994753 5.204346 43 H 7.564980 8.280481 2.213353 8.911946 9.542912 44 H 5.408686 4.677301 8.122318 5.878615 5.193677 45 H 9.247129 9.497178 2.735769 10.612359 10.839365 46 H 7.328706 6.549909 2.671927 8.579632 7.910805 47 H 11.255496 11.132614 4.655780 12.617645 12.509981 48 H 9.760391 8.770272 4.633496 10.982289 10.094722 21 22 23 24 25 21 C 0.000000 22 C 6.832610 0.000000 23 C 4.757257 8.824268 0.000000 24 C 7.930891 2.537269 9.767603 0.000000 25 C 2.090773 7.697310 5.220634 8.159350 0.000000 26 C 9.010264 3.023609 11.071124 1.401142 9.319369 27 C 8.101105 3.767114 9.712813 1.400676 7.982479 28 C 10.086858 4.405653 12.173437 2.421833 10.193521 29 C 9.281291 4.948667 10.947418 2.421700 8.983035 30 C 10.208647 5.204424 12.117029 2.792000 10.040025 31 C 11.471355 6.618707 13.394281 4.230430 11.159173 32 H 4.771003 4.231479 4.836601 5.696965 5.925743 33 H 3.246678 3.812798 6.102480 4.687779 3.887977 34 H 2.643425 4.438862 5.188920 5.967240 4.134341 35 H 6.320301 4.867097 5.699539 4.856997 6.509634 36 H 5.985445 5.799243 4.305657 6.371733 6.460819 37 H 6.875951 4.680731 5.931706 5.329387 7.535788 38 H 3.771153 5.617188 5.061892 5.617770 3.252446 39 H 4.682102 7.215249 3.372760 7.352927 4.242627 40 H 4.579792 8.521867 2.162815 9.985332 5.829144 41 H 5.643853 9.387501 2.141176 9.780937 5.305440 42 H 1.081179 6.856692 4.880926 8.270169 3.151687 43 H 7.551558 1.079865 9.794561 2.942241 8.482294 44 H 3.134986 8.546941 5.754862 8.771695 1.080450 45 H 9.151667 2.727644 11.316469 2.161720 9.682440 46 H 7.459832 4.030369 8.801597 2.146145 7.226392 47 H 10.959143 5.069912 13.168287 3.406347 11.127506 48 H 9.613757 5.891017 11.099269 3.406477 9.091383 26 27 28 29 30 26 C 0.000000 27 C 2.416195 0.000000 28 C 1.385810 2.791097 0.000000 29 C 2.790255 1.386878 2.427753 0.000000 30 C 2.407524 2.408020 1.399990 1.398940 0.000000 31 C 3.722101 3.723228 2.455828 2.455827 1.438430 32 H 6.806911 6.149491 8.076323 7.528551 8.390758 33 H 5.784502 4.970493 6.884258 6.214010 7.068119 34 H 6.995604 6.437360 8.228313 7.758262 8.563544 35 H 6.180334 4.649884 7.119003 5.833291 6.969509 36 H 7.650787 6.339291 8.706350 7.574241 8.672147 37 H 6.464920 5.525351 7.556447 6.766121 7.686828 38 H 6.953822 5.264281 7.816116 6.353291 7.554110 39 H 8.743097 6.943851 9.628957 8.023047 9.308522 40 H 11.155953 10.228972 12.391404 11.560787 12.576085 41 H 11.161911 9.421442 12.093398 10.500942 11.792442 42 H 9.280293 8.601267 10.436651 9.836356 10.688436 43 H 2.916860 4.305234 4.248285 5.303725 5.278887 44 H 9.937987 8.451251 10.711164 9.342789 10.438077 45 H 1.084571 3.403675 2.134154 3.874702 3.386238 46 H 3.393895 1.083585 3.874597 2.149179 3.394931 47 H 2.149514 3.875179 1.084117 3.408314 2.156269 48 H 3.874439 2.150728 3.408208 1.084214 2.154818 31 32 33 34 35 31 C 0.000000 32 H 9.800234 0.000000 33 H 8.394183 3.331137 0.000000 34 H 9.942720 2.564183 1.782801 0.000000 35 H 8.218101 3.061716 4.263719 4.697462 0.000000 36 H 9.956304 2.504230 4.745663 4.523630 1.777708 37 H 8.999238 2.488919 4.907958 4.832397 1.774792 38 H 8.734783 4.038600 2.563242 3.505301 3.447407 39 H 10.465664 4.297102 4.512880 4.670320 3.443794 40 H 13.941431 4.520597 6.127625 4.696632 6.459941 41 H 12.942807 5.782236 6.577507 6.218036 5.488077 42 H 11.997942 4.679163 3.638089 2.535566 6.706025 43 H 6.621555 5.167922 4.627670 5.200493 5.929737 44 H 11.468998 6.865960 4.777338 5.186091 7.123946 45 H 4.587828 6.828942 5.986804 6.997741 6.639130 46 H 4.602100 5.586876 4.470475 5.939477 3.803991 47 H 2.673668 8.952951 7.777668 9.067481 8.135570 48 H 2.673174 8.063897 6.702103 8.300023 6.059009 36 37 38 39 40 36 H 0.000000 37 H 1.774222 0.000000 38 H 3.960516 4.799292 0.000000 39 H 3.087282 4.627648 2.395553 0.000000 40 H 4.983544 6.205449 5.991139 4.955609 0.000000 41 H 4.457145 6.227423 4.731020 2.502843 4.297047 42 H 6.206611 6.992261 4.581954 5.346175 4.208968 43 H 6.843981 5.658404 6.594945 8.270042 9.362353 44 H 7.147300 8.296920 3.770056 4.604697 6.604856 45 H 7.954484 6.669544 7.472833 9.247135 11.195002 46 H 5.518059 4.929408 4.346653 5.922106 9.466550 47 H 9.688838 8.464883 8.849270 10.688531 13.299480 48 H 7.826361 7.186000 6.447965 8.001846 11.901089 41 42 43 44 45 41 H 0.000000 42 H 6.127795 0.000000 43 H 10.429643 7.507268 0.000000 44 H 5.509772 4.167954 9.335099 0.000000 45 H 11.600448 9.300045 2.266452 10.380200 0.000000 46 H 8.399274 8.026539 4.774236 7.664128 4.294661 47 H 13.146684 11.262426 4.704594 11.655294 2.461950 48 H 10.445259 10.258972 6.323879 9.337077 4.958853 46 47 48 46 H 0.000000 47 H 4.958697 0.000000 48 H 2.485773 4.300617 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2892674 0.0617284 0.0598283 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3107.3826713080 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : TetraHydroFuran, Eps= 7.425700 Eps(inf)= 1.974025 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-44069.chk" B after Tr= 0.000428 0.000146 -0.000220 Rot= 1.000000 -0.000006 -0.000012 -0.000010 Ang= -0.00 deg. ExpMin= 1.17D-01 ExpMax= 2.19D+04 ExpMxC= 3.30D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 1009 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 1009 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= 41403675. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 924. Iteration 1 A*A^-1 deviation from orthogonality is 3.11D-15 for 2309 1082. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 1275. Iteration 1 A^-1*A deviation from orthogonality is 1.84D-15 for 2245 2047. Error on total polarization charges = 0.00946 SCF Done: E(RM062X) = -1794.87932460 A.U. after 10 cycles NFock= 10 Conv=0.84D-08 -V/T= 2.0070 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000038721 0.000000770 0.000002570 2 9 0.000002186 -0.000003648 -0.000000252 3 9 0.000002752 0.000001753 0.000001113 4 8 0.000005183 -0.000001975 0.000005616 5 7 0.000014247 0.000009549 0.000018990 6 7 0.000003168 0.000007254 -0.000011942 7 7 -0.000001788 -0.000002370 -0.000000375 8 7 0.000000451 -0.000004575 0.000005564 9 7 -0.035992411 -0.010320807 0.016843288 10 6 0.000002090 0.000003187 -0.000005823 11 6 -0.000000579 -0.000001718 -0.000004036 12 6 -0.000002540 -0.000005692 -0.000005090 13 6 -0.000003934 0.000009605 0.000007928 14 6 0.000009044 -0.000002088 -0.000002046 15 6 0.000018477 -0.000001814 -0.000015619 16 6 -0.000002212 0.000003818 0.000000370 17 6 0.000001588 -0.000007370 -0.000002293 18 6 0.000014113 -0.000000575 -0.000043887 19 6 0.000000882 -0.000000583 0.000000356 20 6 0.000000567 0.000002655 0.000000311 21 6 -0.000008932 -0.000006931 -0.000002148 22 6 -0.000012680 0.000000698 0.000027903 23 6 -0.000002616 0.000000054 -0.000000214 24 6 -0.000100381 -0.000023178 0.000046651 25 6 -0.000000082 -0.000001177 0.000003653 26 6 0.000168621 0.000017559 -0.000007780 27 6 0.000101704 0.000058359 -0.000114373 28 6 -0.000012519 -0.000136400 0.000418569 29 6 -0.000373762 0.000029011 -0.000246231 30 6 0.000899943 0.000257256 -0.000415159 31 6 0.035218882 0.010104323 -0.016483088 32 1 -0.000008658 0.000001037 -0.000008624 33 1 -0.000000063 0.000002680 -0.000000859 34 1 0.000003374 -0.000003650 0.000002190 35 1 -0.000003049 0.000003655 -0.000004023 36 1 0.000000354 0.000000127 0.000001066 37 1 0.000002535 0.000001481 -0.000004785 38 1 -0.000006233 0.000001495 -0.000002427 39 1 -0.000001005 0.000003482 0.000000512 40 1 0.000000288 -0.000001063 -0.000000085 41 1 -0.000000266 0.000002839 0.000000733 42 1 0.000002215 -0.000000412 0.000005327 43 1 0.000001947 -0.000004604 0.000003175 44 1 -0.000000333 0.000000988 0.000005817 45 1 0.000019657 0.000002126 -0.000013163 46 1 0.000013140 0.000005730 -0.000010969 47 1 -0.000009471 -0.000001266 -0.000006942 48 1 -0.000002614 0.000000402 0.000010533 ------------------------------------------------------------------- Cartesian Forces: Max 0.035992411 RMS 0.004788114 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.041057484 RMS 0.002547111 Search for a local minimum. Step number 189 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 63 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Use linear search instead of GDIIS. Skip linear search -- no minimum in search direction. Steepest descent instead of Quadratic search. Steepest descent step scaled to max of 0.05000. Iteration 1 RMS(Cart)= 0.00313879 RMS(Int)= 0.00000014 Iteration 2 RMS(Cart)= 0.00000028 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29785 0.00002 0.00000 0.00002 0.00002 3.29788 R2 3.24216 -0.00004 0.00000 -0.00005 -0.00005 3.24211 R3 2.55464 0.00000 0.00000 0.00000 0.00000 2.55464 R4 2.53214 -0.00000 0.00000 -0.00000 -0.00000 2.53213 R5 2.65869 -0.00000 0.00000 -0.00000 -0.00000 2.65868 R6 1.83934 0.00000 0.00000 0.00000 0.00000 1.83934 R7 2.54914 0.00000 0.00000 0.00000 0.00000 2.54914 R8 2.74125 -0.00000 0.00000 -0.00001 -0.00001 2.74124 R9 2.53556 0.00000 0.00000 0.00000 0.00000 2.53556 R10 2.44882 -0.00002 0.00000 -0.00003 -0.00003 2.44879 R11 2.60882 -0.00002 0.00000 -0.00002 -0.00002 2.60880 R12 2.49834 -0.00000 0.00000 -0.00000 -0.00000 2.49834 R13 2.49887 -0.00000 0.00000 -0.00000 -0.00000 2.49886 R14 2.56131 0.00000 0.00000 0.00000 0.00000 2.56131 R15 2.22104 -0.04106 0.00000 -0.05000 -0.05000 2.17104 R16 2.93984 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2.62053 R35 2.04592 -0.00000 0.00000 -0.00000 -0.00000 2.04592 R36 2.61807 0.00000 0.00000 0.00000 0.00000 2.61807 R37 2.04693 -0.00000 0.00000 -0.00000 -0.00000 2.04693 R38 2.04313 0.00000 0.00000 0.00000 0.00000 2.04313 R39 2.04065 0.00000 0.00000 0.00001 0.00001 2.04065 R40 2.64777 0.00013 0.00000 0.00015 0.00015 2.64793 R41 2.64689 0.00012 0.00000 0.00015 0.00015 2.64704 R42 2.04175 -0.00000 0.00000 -0.00000 -0.00000 2.04175 R43 2.61880 -0.00016 0.00000 -0.00019 -0.00019 2.61861 R44 2.04954 -0.00001 0.00000 -0.00002 -0.00002 2.04953 R45 2.62082 -0.00015 0.00000 -0.00019 -0.00019 2.62063 R46 2.04768 -0.00001 0.00000 -0.00001 -0.00001 2.04767 R47 2.64560 0.00030 0.00000 0.00037 0.00037 2.64597 R48 2.04869 -0.00001 0.00000 -0.00001 -0.00001 2.04867 R49 2.64361 0.00031 0.00000 0.00038 0.00038 2.64399 R50 2.04887 -0.00001 0.00000 -0.00001 -0.00001 2.04885 R51 2.71824 -0.00088 0.00000 -0.00107 -0.00107 2.71716 A1 1.56069 0.00000 0.00000 0.00001 0.00001 1.56070 A2 1.87640 -0.00000 0.00000 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0.00001 2.10989 A59 2.25183 0.00001 0.00000 0.00002 0.00002 2.25184 A60 2.06681 -0.00000 0.00000 -0.00000 -0.00000 2.06681 A61 2.08225 -0.00000 0.00000 -0.00000 -0.00000 2.08225 A62 2.13413 0.00000 0.00000 0.00000 0.00000 2.13413 A63 2.11852 -0.00004 0.00000 -0.00004 -0.00004 2.11848 A64 2.08481 -0.00006 0.00000 -0.00007 -0.00007 2.08474 A65 2.07985 0.00009 0.00000 0.00011 0.00011 2.07996 A66 2.00136 0.00000 0.00000 0.00000 0.00000 2.00136 A67 2.12466 -0.00000 0.00000 -0.00000 -0.00000 2.12466 A68 2.15715 0.00000 0.00000 0.00000 0.00000 2.15715 A69 2.10630 0.00001 0.00000 0.00001 0.00001 2.10631 A70 2.09968 0.00001 0.00000 0.00002 0.00002 2.09970 A71 2.07713 -0.00002 0.00000 -0.00003 -0.00003 2.07710 A72 2.10535 0.00001 0.00000 0.00001 0.00001 2.10536 A73 2.07628 0.00001 0.00000 0.00001 0.00001 2.07630 A74 2.10155 -0.00002 0.00000 -0.00003 -0.00003 2.10152 A75 2.08715 -0.00009 0.00000 -0.00011 -0.00011 2.08704 A76 2.10297 0.00004 0.00000 0.00005 0.00005 2.10302 A77 2.09305 0.00005 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0.00000 0.02089 D103 0.00792 0.00000 0.00000 0.00000 0.00000 0.00792 D104 -3.12079 0.00000 0.00000 0.00000 0.00000 -3.12079 D105 3.13518 -0.00000 0.00000 -0.00000 -0.00000 3.13518 D106 -0.00372 -0.00000 0.00000 -0.00000 -0.00000 -0.00372 D107 -0.00632 -0.00000 0.00000 -0.00000 -0.00000 -0.00633 D108 3.13796 -0.00000 0.00000 -0.00000 -0.00000 3.13796 D109 -0.00424 0.00000 0.00000 0.00000 0.00000 -0.00424 D110 -3.13944 0.00000 0.00000 0.00000 0.00000 -3.13944 D111 3.12464 -0.00000 0.00000 -0.00000 -0.00000 3.12464 D112 -0.01057 -0.00000 0.00000 -0.00000 -0.00000 -0.01057 D113 0.00109 0.00000 0.00000 0.00000 0.00000 0.00109 D114 -3.13893 0.00000 0.00000 0.00000 0.00000 -3.13893 D115 3.13995 0.00000 0.00000 0.00000 0.00000 3.13995 D116 -0.00007 0.00000 0.00000 0.00000 0.00000 -0.00007 D117 -0.00111 -0.00000 0.00000 -0.00000 -0.00000 -0.00111 D118 -3.13965 -0.00000 0.00000 -0.00000 -0.00000 -3.13966 D119 3.13413 -0.00000 0.00000 -0.00000 -0.00000 3.13413 D120 -0.00442 -0.00000 0.00000 -0.00000 -0.00000 -0.00442 D121 0.00268 0.00000 0.00000 0.00000 0.00000 0.00268 D122 3.14122 0.00000 0.00000 0.00000 0.00000 3.14122 D123 -3.14048 -0.00000 0.00000 -0.00000 -0.00000 -3.14048 D124 -0.00194 0.00000 0.00000 0.00000 0.00000 -0.00194 Item Value Threshold Converged? Maximum Force 0.041057 0.000002 NO RMS Force 0.002547 0.000001 NO Maximum Displacement 0.044422 0.000006 NO RMS Displacement 0.003139 0.000004 NO Predicted change in Energy=-1.966261D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.754965 -1.551495 2.612794 2 9 0 -3.555048 -0.922549 1.741163 3 9 0 -6.939031 -0.985805 -1.489702 4 8 0 -0.783736 0.306483 -1.222837 5 7 0 -2.201463 2.003540 0.786088 6 7 0 1.568793 -1.038673 0.238993 7 7 0 -1.991965 2.743183 -0.322376 8 7 0 -3.826794 3.466147 0.769173 9 7 0 8.686272 0.778400 -1.728594 10 6 0 -1.506215 -0.180028 -0.117966 11 6 0 -0.867433 -1.539257 0.287800 12 6 0 -1.385901 0.832491 1.046377 13 6 0 -2.976206 -0.397423 -0.489842 14 6 0 -0.780414 -2.488708 -0.909757 15 6 0 0.497935 -1.351385 0.898303 16 6 0 -3.934450 -0.763181 0.453462 17 6 0 -3.420549 -0.238149 -1.803045 18 6 0 2.667785 -0.933043 1.067781 19 6 0 -5.269989 -0.966967 0.153786 20 6 0 -4.752419 -0.433674 -2.157488 21 6 0 -3.304443 2.437287 1.415071 22 6 0 2.413609 -1.173332 2.390635 23 6 0 -5.652375 -0.794788 -1.168008 24 6 0 3.972494 -0.574396 0.480490 25 6 0 -2.990410 3.609069 -0.287764 26 6 0 5.155795 -0.656711 1.226445 27 6 0 4.033078 -0.142038 -0.850488 28 6 0 6.372594 -0.307142 0.663067 29 6 0 5.245607 0.208512 -1.424982 30 6 0 6.418899 0.127792 -0.667049 31 6 0 7.679184 0.489446 -1.257246 32 1 0 -1.520370 -1.972730 1.052696 33 1 0 -0.341131 1.141750 1.129975 34 1 0 -1.716113 0.404811 1.992950 35 1 0 -0.119366 -2.067825 -1.668012 36 1 0 -1.769247 -2.646336 -1.346358 37 1 0 -0.381692 -3.454235 -0.591471 38 1 0 -1.021956 1.243026 -1.339118 39 1 0 -2.694721 0.037767 -2.558924 40 1 0 -5.980314 -1.246526 0.921528 41 1 0 -5.094610 -0.311037 -3.177864 42 1 0 -3.673308 1.982453 2.323923 43 1 0 3.092356 -1.142258 3.229951 44 1 0 -3.111598 4.367402 -1.047775 45 1 0 5.132643 -1.007510 2.252447 46 1 0 3.116388 -0.082917 -1.425235 47 1 0 7.286500 -0.373892 1.242392 48 1 0 5.289967 0.545266 -2.454610 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.442018 0.000000 3 F 8.737737 4.679085 0.000000 4 O 4.531197 4.239809 6.295148 0.000000 5 N 4.971478 3.362493 6.046484 2.987596 0.000000 6 N 2.561295 5.340762 8.681835 3.079089 4.875367 7 N 5.882611 4.487652 6.304084 2.864988 1.348946 8 N 7.040467 4.503250 5.882892 4.817860 2.186597 9 N 9.337114 12.836758 15.726398 9.495239 11.241324 10 C 3.801435 2.864509 5.660957 1.406914 2.463464 11 C 2.835123 3.117028 6.350600 2.386584 3.818290 12 C 3.566561 2.875429 6.369863 2.405955 1.450603 13 C 4.987973 2.363938 4.129153 2.416544 2.827163 14 C 3.955266 4.144734 6.365816 2.812672 5.007551 15 C 1.745162 4.161848 7.819506 2.981684 4.307536 16 C 5.222525 1.351858 3.585102 3.725743 3.281560 17 C 6.217671 3.612188 3.610664 2.754278 3.635237 18 C 2.535435 6.259170 9.941551 4.323928 5.693194 19 C 6.533641 2.337255 2.342458 4.862430 4.317357 20 C 7.371322 4.107575 2.352033 4.143893 4.594783 21 C 5.815817 3.384914 5.776287 4.225263 1.341761 22 C 1.715652 6.009123 10.127391 5.046785 5.828033 23 C 7.478039 3.588646 1.339947 4.991938 4.853651 24 C 3.981700 7.640313 11.095598 5.128255 6.697529 25 C 7.005176 4.997092 6.176499 4.080545 2.086460 26 C 4.699991 8.730085 12.400427 6.496519 7.835821 27 C 4.972617 8.056395 11.023054 4.851960 6.793481 28 C 6.075164 10.004953 13.501644 7.426051 8.880813 29 C 6.290241 9.421003 12.243202 6.033526 7.973068 30 C 6.757035 10.314180 13.429488 7.226257 8.940955 31 C 8.190694 11.712905 14.694306 8.464968 10.202690 32 H 2.790787 2.390979 6.066276 3.303860 4.042981 33 H 3.264008 3.868352 7.410903 2.535605 2.078888 34 H 3.212097 2.281877 6.429740 3.349668 2.061071 35 H 4.399586 4.973735 6.907272 2.505376 5.189774 36 H 4.821329 3.961479 5.431812 3.115386 5.133760 37 H 3.896117 4.681965 7.063898 3.834483 5.915788 38 H 5.156007 4.538106 6.324725 0.973336 2.546786 39 H 6.416600 4.489222 4.495009 2.347169 3.911096 40 H 6.951069 2.580441 2.607900 5.832199 4.986079 41 H 8.323940 5.190475 2.589805 4.773583 5.425909 42 H 5.672904 2.965238 5.832602 4.872167 2.128781 43 H 2.451888 6.815624 11.087304 6.078672 6.625181 44 H 7.961370 5.996533 6.595557 4.684085 3.127178 45 H 4.426041 8.703137 12.638412 6.986252 8.062614 46 H 4.902930 7.432302 10.096080 3.924738 6.125585 47 H 6.776850 10.866874 14.498431 8.465753 9.791927 48 H 7.116266 9.899156 12.362186 6.201948 8.291575 6 7 8 9 10 6 N 0.000000 7 N 5.224612 0.000000 8 N 7.048890 2.254053 0.000000 9 N 7.604713 10.948176 13.039925 0.000000 10 C 3.212533 2.970337 4.412107 10.363373 0.000000 11 C 2.487602 4.469472 5.834689 10.035470 1.555696 12 C 3.589337 2.427250 3.601520 10.447586 1.547697 13 C 4.647517 3.295479 4.151601 11.786876 1.531805 14 C 2.990151 5.402366 6.896342 10.048017 2.546316 15 C 1.295846 4.945214 6.475227 8.859201 2.534067 16 C 5.514307 4.082863 4.242461 12.900406 2.561821 17 C 5.450164 3.622371 4.528040 12.149651 2.550989 18 C 1.380518 6.095937 7.849943 6.853534 4.404010 19 C 6.839688 4.973669 4.702554 14.190379 3.854752 20 C 6.787258 4.591314 4.962936 13.500055 3.842112 21 C 6.100319 2.198839 1.322341 12.506470 3.526211 22 C 2.315472 6.489113 7.943332 7.753942 4.758650 23 C 7.361005 5.160518 5.024041 14.435580 4.321014 24 C 2.460010 6.872095 8.788528 5.378644 5.525389 25 C 6.531869 1.322062 1.355389 12.100975 4.072950 26 C 3.739992 8.065271 9.894138 4.822454 6.813006 27 C 2.839652 6.701085 8.798857 4.823950 5.587647 28 C 4.877651 8.957758 10.875500 3.500221 7.918447 29 C 4.224127 7.747434 9.886099 3.500732 6.888131 30 C 5.070018 8.814856 10.871134 2.586726 7.950074 31 C 6.473852 9.974188 12.056312 1.148864 9.279963 32 H 3.328288 4.934882 5.914504 10.930682 2.141128 33 H 3.032475 2.720140 4.205098 9.476151 2.159137 34 H 3.993823 3.302243 3.914636 11.054369 2.200468 35 H 2.746944 5.335089 7.092936 9.254400 2.808874 36 H 4.029942 5.490452 6.787593 11.008760 2.767817 37 H 3.213876 6.408852 7.849316 10.071555 3.494165 38 H 3.795862 2.055518 4.153826 9.727140 1.936699 39 H 5.211969 3.579845 4.910357 11.435252 2.723648 40 H 7.582748 5.776851 5.183642 15.041017 4.715456 41 H 7.523650 5.206581 5.608348 13.899639 4.717703 42 H 6.399513 3.226225 2.154566 13.062613 3.916049 43 H 3.358243 7.318879 8.669916 7.718030 5.768993 44 H 7.265499 2.101872 2.150596 12.350473 4.911305 45 H 4.093408 8.453250 10.123498 5.627294 7.097747 46 H 2.465396 5.941246 8.100559 5.644245 4.804877 47 H 5.843022 9.912344 11.767545 3.480502 8.899437 48 H 4.859167 7.899607 10.101468 3.480853 7.223161 11 12 13 14 15 11 C 0.000000 12 C 2.543509 0.000000 13 C 2.520999 2.530164 0.000000 14 C 1.530743 3.901722 3.061258 0.000000 15 C 1.507395 2.887919 3.860912 2.489330 0.000000 16 C 3.168017 3.064771 1.393498 3.844965 4.493318 17 C 3.547240 3.661321 1.395460 3.582358 4.887851 18 C 3.670645 4.421532 5.879432 4.268587 2.216300 19 C 4.441618 4.372746 2.449506 4.858302 5.828466 20 C 4.721743 4.816780 2.436655 4.642931 6.143799 21 C 4.798194 2.528263 3.431037 6.003414 5.392510 22 C 3.914211 4.501847 6.160299 4.777508 2.434864 23 C 5.056607 5.074874 2.789210 5.164500 6.511970 24 C 4.938925 5.568838 7.018354 5.309192 3.584807 25 C 5.598532 3.473293 4.011610 6.515661 6.179110 26 C 6.159483 6.711478 8.315186 6.569487 4.720796 27 C 5.221392 5.823499 7.023200 5.355379 4.125291 28 C 7.353702 7.851111 9.420054 7.641894 5.971382 29 C 6.584647 7.104496 8.296978 6.622189 5.511019 30 C 7.535345 8.021678 9.411442 7.663882 6.300485 31 C 8.918939 9.359494 10.719738 8.975241 7.720453 32 H 1.095121 2.808449 2.642059 2.159858 2.117418 33 H 2.859029 1.092783 3.454921 4.187326 2.640724 34 H 2.721616 1.089931 2.897528 4.204009 3.030591 35 H 2.159674 4.169395 3.512814 1.090448 2.735017 36 H 2.170107 4.239620 2.692208 1.092363 3.443184 37 H 2.162453 4.697553 4.010727 1.092029 2.723077 38 H 3.226738 2.447771 2.689133 3.764111 3.747945 39 H 3.732268 3.916988 2.133008 3.573149 4.906650 40 H 5.160315 5.044455 3.426019 5.651157 6.479138 41 H 5.602533 5.736410 3.423530 5.338431 6.998144 42 H 4.941778 2.861253 3.750605 6.230313 5.526856 43 H 4.949120 5.359329 7.156750 5.826531 3.494472 44 H 6.458224 4.456355 4.799289 7.242907 7.037078 45 H 6.335890 6.879798 8.581712 6.867149 4.840710 46 H 4.574522 5.217034 6.171999 4.608538 3.723458 47 H 8.291920 8.758100 10.407896 8.612740 6.867205 48 H 7.055468 7.543648 8.548602 6.959964 6.148405 16 17 18 19 20 16 C 0.000000 17 C 2.373094 0.000000 18 C 6.632930 6.767003 0.000000 19 C 1.383834 2.789406 7.990294 0.000000 20 C 2.755849 1.392026 8.106242 2.427811 0.000000 21 C 3.400676 4.186610 6.866386 4.128336 4.806478 22 C 6.649715 7.245613 1.368316 8.005232 8.519652 23 C 2.362505 2.386245 8.616434 1.386724 1.385422 24 C 7.909244 7.744978 1.475060 9.256583 9.116076 25 C 4.534005 4.157184 7.381291 5.131428 4.790023 26 C 9.123673 9.105311 2.508332 10.485410 10.472509 27 C 8.097383 7.514862 2.483842 9.393408 8.886971 28 C 10.319258 10.099115 3.779041 11.672381 11.477694 29 C 9.420520 8.685891 3.763267 10.698225 10.045372 30 C 10.451852 9.911566 4.266832 11.768702 11.284281 31 C 11.805596 11.136937 5.704677 13.106991 12.498293 32 H 2.765841 3.843788 4.315300 3.984877 4.808338 33 H 4.122909 4.470966 3.655436 5.449153 5.722660 34 H 2.941981 4.210472 4.675934 4.230169 5.210407 35 H 4.556053 3.776740 4.067002 5.573128 4.937127 36 H 3.387290 2.955458 5.333919 4.162440 3.801726 37 H 4.577745 4.587567 4.290552 5.535102 5.538903 38 H 3.964951 2.856984 4.913515 5.015837 4.171020 39 H 3.354537 1.083655 6.546139 3.873020 2.148843 40 H 2.153663 3.872017 8.655015 1.082655 3.413032 41 H 3.838871 2.167469 8.869452 3.400131 1.083191 42 H 3.332466 4.693274 7.091367 3.994742 5.204344 43 H 7.564958 8.280482 2.213371 8.911920 9.542907 44 H 5.408667 4.677283 8.122288 5.878596 5.193658 45 H 9.247066 9.497159 2.735782 10.612293 10.839338 46 H 7.328478 6.549686 2.671907 8.579403 7.910585 47 H 11.255384 11.132565 4.655713 12.617535 12.509929 48 H 9.760062 8.769913 4.633408 10.981951 10.094361 21 22 23 24 25 21 C 0.000000 22 C 6.832599 0.000000 23 C 4.757246 8.824246 0.000000 24 C 7.930794 2.537223 9.767508 0.000000 25 C 2.090773 7.697311 5.220617 8.159266 0.000000 26 C 9.010219 3.023545 11.071089 1.401223 9.319354 27 C 8.100919 3.767111 9.712615 1.400753 7.982283 28 C 10.086747 4.405490 12.173353 2.421826 10.193461 29 C 9.280986 4.948600 10.947085 2.421691 8.982707 30 C 10.208446 5.204297 12.116838 2.791919 10.039832 31 C 11.470634 6.618017 13.393569 4.229780 11.158503 32 H 4.771005 4.231466 4.836584 5.696868 5.925735 33 H 3.246678 3.812802 6.102476 4.687680 3.887972 34 H 2.643425 4.438839 5.188916 5.967129 4.134338 35 H 6.320297 4.867103 5.699546 4.856924 6.509617 36 H 5.985445 5.799236 4.305662 6.371648 6.460802 37 H 6.875952 4.680725 5.931707 5.329306 7.535775 38 H 3.771149 5.617201 5.061892 5.617698 3.252432 39 H 4.682103 7.215256 3.372760 7.352859 4.242617 40 H 4.579775 8.521829 2.162815 9.985221 5.829126 41 H 5.643849 9.387496 2.141177 9.780864 5.305428 42 H 1.081179 6.856674 4.880918 8.270067 3.151688 43 H 7.551554 1.079868 9.794544 2.942217 8.482302 44 H 3.134986 8.546947 5.754842 8.771620 1.080450 45 H 9.151626 2.727589 11.316420 2.161796 9.682430 46 H 7.459614 4.030356 8.801371 2.146219 7.226173 47 H 10.959043 5.069776 13.168206 3.406366 11.127454 48 H 9.613432 5.890961 11.098917 3.406493 9.091026 26 27 28 29 30 26 C 0.000000 27 C 2.416409 0.000000 28 C 1.385710 2.791316 0.000000 29 C 2.790473 1.386779 2.428158 0.000000 30 C 2.407528 2.408028 1.400186 1.399140 0.000000 31 C 3.721543 3.722676 2.455470 2.455475 1.437862 32 H 6.806855 6.149335 8.076192 7.528290 8.390572 33 H 5.784459 4.970317 6.884141 6.213725 7.067914 34 H 6.995533 6.437187 8.228162 7.757985 8.563337 35 H 6.180328 4.649709 7.118952 5.832985 6.969331 36 H 7.650760 6.339114 8.706273 7.573937 8.671965 37 H 6.464884 5.525209 7.556351 6.765867 7.686655 38 H 6.953828 5.264079 7.816082 6.352947 7.553922 39 H 8.743107 6.943656 9.628936 8.022705 9.308349 40 H 11.155885 10.228780 12.391270 11.560473 12.575881 41 H 11.161910 9.421249 12.093368 10.500601 11.792271 42 H 9.280232 8.601089 10.436515 9.836067 10.688233 43 H 2.916775 4.305274 4.248091 5.303722 5.278780 44 H 9.937986 8.451057 10.711127 9.342458 10.437893 45 H 1.084563 3.403864 2.134039 3.874914 3.386269 46 H 3.394087 1.083582 3.874811 2.149071 3.394970 47 H 2.149451 3.875391 1.084110 3.408713 2.156474 48 H 3.874650 2.150666 3.408605 1.084207 2.155028 31 32 33 34 35 31 C 0.000000 32 H 9.799486 0.000000 33 H 8.393436 3.331150 0.000000 34 H 9.941959 2.564195 1.782801 0.000000 35 H 8.217405 3.061716 4.263717 4.697465 0.000000 36 H 9.955597 2.504225 4.745665 4.523638 1.777707 37 H 8.998533 2.488921 4.907962 4.832406 1.774792 38 H 8.734095 4.038599 2.563240 3.505301 3.447402 39 H 10.465003 4.297092 4.512886 4.670326 3.443791 40 H 13.940679 4.520584 6.127617 4.696623 6.459950 41 H 12.942155 5.782219 6.577509 6.218038 5.488080 42 H 11.997205 4.679171 3.638090 2.535569 6.706028 43 H 6.620905 5.167916 4.627679 5.200477 5.929744 44 H 11.468365 6.865949 4.777333 5.186088 7.123924 45 H 4.587341 6.828882 5.986774 6.997674 6.639116 46 H 4.601622 5.586686 4.470273 5.939270 3.803802 47 H 2.673527 8.952833 7.777567 9.067345 8.135521 48 H 2.673042 8.063634 6.701814 8.299739 6.058702 36 37 38 39 40 36 H 0.000000 37 H 1.774221 0.000000 38 H 3.960510 4.799289 0.000000 39 H 3.087269 4.627640 2.395563 0.000000 40 H 4.983559 6.205458 5.991135 4.955610 0.000000 41 H 4.457138 6.227417 4.731027 2.502842 4.297048 42 H 6.206618 6.992270 4.581953 5.346179 4.208954 43 H 6.843978 5.658402 6.594962 8.270053 9.362319 44 H 7.147278 8.296903 3.770041 4.604682 6.604836 45 H 7.954447 6.669500 7.472840 9.247136 11.194922 46 H 5.517859 4.929251 4.346427 5.921892 9.466322 47 H 9.688765 8.464793 8.849240 10.688509 13.299352 48 H 7.826050 7.185751 6.447601 8.001481 11.900759 41 42 43 44 45 41 H 0.000000 42 H 6.127794 0.000000 43 H 10.429642 7.507257 0.000000 44 H 5.509755 4.167955 9.335112 0.000000 45 H 11.600433 9.299987 2.266372 10.380204 0.000000 46 H 8.399062 8.026326 4.774257 7.663917 4.294822 47 H 13.146653 11.262303 4.704426 11.655263 2.461865 48 H 10.444894 10.258664 6.323880 9.336713 4.959057 46 47 48 46 H 0.000000 47 H 4.958904 0.000000 48 H 2.485694 4.301025 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2894140 0.0617759 0.0598759 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3108.2604646301 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : TetraHydroFuran, Eps= 7.425700 Eps(inf)= 1.974025 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-44069.chk" B after Tr= -0.000429 -0.000142 0.000224 Rot= 1.000000 0.000005 0.000012 0.000010 Ang= 0.00 deg. ExpMin= 1.17D-01 ExpMax= 2.19D+04 ExpMxC= 3.30D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 1009 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 1009 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= 41359107. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 1310. Iteration 1 A*A^-1 deviation from orthogonality is 3.23D-15 for 1344 232. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 438. Iteration 1 A^-1*A deviation from orthogonality is 2.28D-15 for 3355 2811. Error on total polarization charges = 0.00945 SCF Done: E(RM062X) = -1794.87981431 A.U. after 10 cycles NFock= 10 Conv=0.79D-08 -V/T= 2.0070 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000019678 -0.000012666 -0.000005937 2 9 -0.000000088 -0.000003456 -0.000000718 3 9 -0.000001947 0.000001171 -0.000000140 4 8 0.000001807 0.000003772 0.000000699 5 7 0.000011625 0.000012326 0.000017726 6 7 -0.000001641 -0.000003587 0.000004261 7 7 -0.000003818 -0.000001897 0.000002567 8 7 -0.000001763 -0.000000673 0.000003314 9 7 0.020417294 0.005860632 -0.009557850 10 6 0.000003654 -0.000003758 -0.000003728 11 6 0.000003143 -0.000001029 -0.000001659 12 6 0.000000807 -0.000009331 -0.000003808 13 6 -0.000002983 0.000012936 0.000006196 14 6 0.000004228 0.000001395 -0.000001462 15 6 -0.000013733 -0.000011729 0.000018662 16 6 -0.000000158 0.000003661 0.000000979 17 6 0.000001269 -0.000007436 -0.000000782 18 6 -0.000005530 -0.000010542 0.000021808 19 6 -0.000000329 -0.000000788 -0.000000208 20 6 -0.000000991 0.000002045 0.000000672 21 6 -0.000004807 -0.000009098 -0.000003662 22 6 0.000004015 0.000014321 -0.000015498 23 6 0.000001410 0.000000660 0.000000377 24 6 0.000056353 0.000016658 -0.000028347 25 6 -0.000001503 -0.000000524 0.000004395 26 6 -0.000093517 -0.000023423 -0.000001664 27 6 -0.000059814 -0.000017491 0.000068011 28 6 0.000007019 0.000079191 -0.000239150 29 6 0.000211570 -0.000013230 0.000138583 30 6 -0.000510728 -0.000144672 0.000234052 31 6 -0.019979549 -0.005730103 0.009351344 32 1 -0.000009992 0.000000893 -0.000009098 33 1 -0.000000655 0.000000256 -0.000000742 34 1 0.000004968 -0.000003894 0.000001383 35 1 -0.000002551 0.000003299 -0.000003344 36 1 -0.000001101 -0.000001687 -0.000001690 37 1 0.000003012 0.000001624 -0.000004024 38 1 -0.000005358 -0.000001442 -0.000002060 39 1 -0.000000342 0.000003617 0.000001057 40 1 0.000000118 -0.000001117 -0.000000155 41 1 -0.000000613 0.000002774 0.000000557 42 1 0.000002538 -0.000000619 0.000005061 43 1 0.000000284 -0.000002918 -0.000004833 44 1 -0.000000469 0.000001130 0.000005847 45 1 -0.000010224 -0.000007767 0.000003316 46 1 -0.000007784 -0.000001319 0.000004948 47 1 0.000005934 -0.000001509 0.000000964 48 1 0.000000615 0.000005345 -0.000006223 ------------------------------------------------------------------- Cartesian Forces: Max 0.020417294 RMS 0.002716360 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.023292449 RMS 0.001445011 Search for a local minimum. Step number 190 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 63 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Use linear search instead of GDIIS. Skip linear search -- no minimum in search direction. Steepest descent instead of Quadratic search. Steepest descent step scaled to max of 0.05000. Iteration 1 RMS(Cart)= 0.00313721 RMS(Int)= 0.00000013 Iteration 2 RMS(Cart)= 0.00000037 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29788 -0.00001 0.00000 -0.00003 -0.00003 3.29785 R2 3.24211 0.00002 0.00000 0.00005 0.00005 3.24216 R3 2.55464 -0.00000 0.00000 -0.00000 -0.00000 2.55464 R4 2.53213 0.00000 0.00000 0.00000 0.00000 2.53214 R5 2.65868 0.00000 0.00000 0.00000 0.00000 2.65869 R6 1.83934 -0.00000 0.00000 -0.00000 -0.00000 1.83934 R7 2.54914 -0.00000 0.00000 -0.00000 -0.00000 2.54914 R8 2.74124 0.00000 0.00000 0.00001 0.00001 2.74125 R9 2.53556 -0.00000 0.00000 -0.00000 -0.00000 2.53556 R10 2.44879 0.00001 0.00000 0.00003 0.00003 2.44882 R11 2.60880 0.00001 0.00000 0.00002 0.00002 2.60882 R12 2.49834 0.00000 0.00000 0.00000 0.00000 2.49834 R13 2.49886 0.00000 0.00000 0.00000 0.00000 2.49887 R14 2.56131 -0.00000 0.00000 -0.00000 -0.00000 2.56131 R15 2.17104 0.02329 0.00000 0.05000 0.05000 2.22104 R16 2.93984 0.00000 0.00000 0.00000 0.00000 2.93984 R17 2.92472 -0.00000 0.00000 -0.00000 -0.00000 2.92472 R18 2.89469 0.00000 0.00000 0.00000 0.00000 2.89469 R19 2.89268 -0.00000 0.00000 -0.00000 -0.00000 2.89268 R20 2.84856 0.00000 0.00000 0.00001 0.00001 2.84857 R21 2.06948 0.00000 0.00000 0.00000 0.00000 2.06948 R22 2.06506 -0.00000 0.00000 -0.00000 -0.00000 2.06506 R23 2.05967 -0.00000 0.00000 -0.00000 -0.00000 2.05967 R24 2.63333 0.00000 0.00000 0.00000 0.00000 2.63333 R25 2.63704 -0.00000 0.00000 -0.00000 -0.00000 2.63704 R26 2.06065 -0.00000 0.00000 -0.00000 -0.00000 2.06065 R27 2.06427 0.00000 0.00000 0.00000 0.00000 2.06427 R28 2.06364 0.00000 0.00000 0.00000 0.00000 2.06364 R29 2.61507 0.00000 0.00000 0.00000 0.00000 2.61507 R30 2.63055 0.00000 0.00000 0.00000 0.00000 2.63055 R31 2.04781 0.00000 0.00000 0.00000 0.00000 2.04781 R32 2.58574 -0.00001 0.00000 -0.00002 -0.00002 2.58573 R33 2.78746 0.00004 0.00000 0.00010 0.00010 2.78755 R34 2.62053 -0.00000 0.00000 -0.00000 -0.00000 2.62053 R35 2.04592 0.00000 0.00000 0.00000 0.00000 2.04592 R36 2.61807 -0.00000 0.00000 -0.00000 -0.00000 2.61807 R37 2.04693 0.00000 0.00000 0.00000 0.00000 2.04693 R38 2.04313 -0.00000 0.00000 -0.00000 -0.00000 2.04313 R39 2.04065 -0.00000 0.00000 -0.00001 -0.00001 2.04065 R40 2.64793 -0.00007 0.00000 -0.00015 -0.00015 2.64777 R41 2.64704 -0.00007 0.00000 -0.00015 -0.00015 2.64689 R42 2.04175 0.00000 0.00000 0.00000 0.00000 2.04175 R43 2.61861 0.00009 0.00000 0.00019 0.00019 2.61880 R44 2.04953 0.00001 0.00000 0.00002 0.00002 2.04954 R45 2.62063 0.00009 0.00000 0.00019 0.00019 2.62082 R46 2.04767 0.00000 0.00000 0.00001 0.00001 2.04768 R47 2.64597 -0.00017 0.00000 -0.00037 -0.00037 2.64560 R48 2.04867 0.00001 0.00000 0.00001 0.00001 2.04869 R49 2.64399 -0.00018 0.00000 -0.00038 -0.00038 2.64361 R50 2.04885 0.00001 0.00000 0.00001 0.00001 2.04887 R51 2.71716 0.00050 0.00000 0.00107 0.00107 2.71824 A1 1.56070 -0.00000 0.00000 -0.00001 -0.00001 1.56069 A2 1.87640 -0.00000 0.00000 -0.00000 -0.00000 1.87640 A3 2.09760 0.00000 0.00000 0.00000 0.00000 2.09760 A4 1.91306 -0.00000 0.00000 -0.00000 -0.00000 1.91306 A5 2.26402 -0.00000 0.00000 -0.00000 -0.00000 2.26402 A6 1.95075 0.00001 0.00000 0.00003 0.00003 1.95077 A7 1.79293 0.00000 0.00000 0.00000 0.00000 1.79294 A8 1.79177 -0.00000 0.00000 -0.00000 -0.00000 1.79177 A9 1.87141 0.00000 0.00000 0.00000 0.00000 1.87141 A10 1.90144 0.00000 0.00000 0.00000 0.00000 1.90144 A11 1.92967 -0.00000 0.00000 -0.00000 -0.00000 1.92967 A12 1.92138 -0.00000 0.00000 -0.00000 -0.00000 1.92138 A13 1.91066 0.00000 0.00000 0.00000 0.00000 1.91066 A14 1.92846 0.00000 0.00000 0.00000 0.00000 1.92846 A15 1.94036 -0.00000 0.00000 -0.00000 -0.00000 1.94036 A16 1.94837 0.00000 0.00000 0.00000 0.00000 1.94837 A17 1.85792 -0.00000 0.00000 -0.00000 -0.00000 1.85792 A18 1.92055 0.00000 0.00000 0.00000 0.00000 1.92055 A19 1.91220 -0.00000 0.00000 -0.00000 -0.00000 1.91220 A20 1.88231 -0.00000 0.00000 -0.00000 -0.00000 1.88231 A21 1.92777 0.00000 0.00000 0.00000 0.00000 1.92777 A22 1.89947 0.00000 0.00000 0.00000 0.00000 1.89947 A23 1.87787 -0.00000 0.00000 -0.00000 -0.00000 1.87787 A24 1.89338 -0.00000 0.00000 -0.00000 -0.00000 1.89337 A25 1.95314 -0.00000 0.00000 -0.00000 -0.00000 1.95314 A26 1.91162 -0.00000 0.00000 -0.00000 -0.00000 1.91162 A27 2.13272 0.00000 0.00000 0.00000 0.00000 2.13273 A28 2.11511 -0.00000 0.00000 -0.00000 -0.00000 2.11511 A29 2.03535 -0.00000 0.00000 -0.00000 -0.00000 2.03535 A30 1.91672 -0.00000 0.00000 -0.00000 -0.00000 1.91672 A31 1.92915 0.00000 0.00000 0.00000 0.00000 1.92915 A32 1.91892 -0.00000 0.00000 -0.00000 -0.00000 1.91892 A33 1.90343 -0.00000 0.00000 -0.00000 -0.00000 1.90343 A34 1.89926 0.00000 0.00000 0.00000 0.00000 1.89926 A35 1.89592 -0.00000 0.00000 -0.00000 -0.00000 1.89592 A36 1.98866 -0.00000 0.00000 -0.00001 -0.00001 1.98865 A37 2.11414 0.00000 0.00000 0.00000 0.00000 2.11414 A38 2.18039 0.00000 0.00000 0.00001 0.00001 2.18039 A39 2.07460 0.00000 0.00000 0.00000 0.00000 2.07460 A40 2.04854 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2.10988 A59 2.25184 -0.00001 0.00000 -0.00002 -0.00002 2.25182 A60 2.06681 0.00000 0.00000 0.00000 0.00000 2.06681 A61 2.08225 0.00000 0.00000 0.00000 0.00000 2.08225 A62 2.13413 -0.00000 0.00000 -0.00000 -0.00000 2.13413 A63 2.11848 0.00002 0.00000 0.00004 0.00004 2.11852 A64 2.08474 0.00003 0.00000 0.00007 0.00007 2.08481 A65 2.07996 -0.00005 0.00000 -0.00011 -0.00011 2.07985 A66 2.00136 -0.00000 0.00000 -0.00000 -0.00000 2.00136 A67 2.12466 0.00000 0.00000 0.00000 0.00000 2.12466 A68 2.15715 -0.00000 0.00000 -0.00000 -0.00000 2.15715 A69 2.10631 -0.00001 0.00000 -0.00001 -0.00001 2.10630 A70 2.09970 -0.00001 0.00000 -0.00002 -0.00002 2.09968 A71 2.07710 0.00001 0.00000 0.00003 0.00003 2.07713 A72 2.10536 -0.00001 0.00000 -0.00001 -0.00001 2.10535 A73 2.07630 -0.00001 0.00000 -0.00001 -0.00001 2.07628 A74 2.10152 0.00001 0.00000 0.00003 0.00003 2.10155 A75 2.08704 0.00005 0.00000 0.00011 0.00011 2.08715 A76 2.10302 -0.00003 0.00000 -0.00005 -0.00005 2.10297 A77 2.09311 -0.00003 0.00000 -0.00006 -0.00006 2.09305 A78 2.08773 0.00005 0.00000 0.00011 0.00011 2.08784 A79 2.10331 -0.00003 0.00000 -0.00005 -0.00005 2.10325 A80 2.09215 -0.00003 0.00000 -0.00006 -0.00006 2.09209 A81 2.09994 -0.00004 0.00000 -0.00009 -0.00009 2.09985 A82 2.09098 0.00002 0.00000 0.00005 0.00005 2.09103 A83 2.09226 0.00002 0.00000 0.00004 0.00004 2.09230 A84 3.14138 0.00000 0.00000 0.00000 0.00000 3.14138 A85 3.14155 0.00000 0.00000 0.00000 0.00000 3.14155 D1 0.00634 0.00000 0.00000 0.00000 0.00000 0.00634 D2 -3.13704 0.00000 0.00000 0.00000 0.00000 -3.13704 D3 -0.00627 -0.00000 0.00000 -0.00000 -0.00000 -0.00627 D4 3.12703 -0.00000 0.00000 -0.00000 -0.00000 3.12703 D5 -2.89458 -0.00000 0.00000 -0.00001 -0.00001 -2.89458 D6 -0.81562 -0.00000 0.00000 -0.00001 -0.00001 -0.81563 D7 1.30681 -0.00000 0.00000 -0.00001 -0.00001 1.30680 D8 3.02929 -0.00000 0.00000 -0.00001 -0.00001 3.02928 D9 0.01427 0.00000 0.00000 0.00000 0.00000 0.01428 D10 -1.02115 0.00000 0.00000 0.00001 0.00001 -1.02114 D11 1.05563 0.00000 0.00000 0.00001 0.00001 1.05564 D12 3.12554 0.00000 0.00000 0.00001 0.00001 3.12555 D13 1.96522 -0.00000 0.00000 -0.00000 -0.00000 1.96521 D14 -2.24119 -0.00000 0.00000 -0.00001 -0.00001 -2.24119 D15 -0.17128 -0.00000 0.00000 -0.00001 -0.00001 -0.17128 D16 -0.02013 -0.00000 0.00000 -0.00000 -0.00000 -0.02013 D17 3.12803 0.00000 0.00000 0.00000 0.00000 3.12803 D18 -3.01937 0.00000 0.00000 0.00001 0.00001 -3.01936 D19 0.12879 0.00001 0.00000 0.00001 0.00001 0.12880 D20 -0.00446 -0.00000 0.00000 -0.00000 -0.00000 -0.00446 D21 3.13900 -0.00000 0.00000 -0.00000 -0.00000 3.13899 D22 -0.00058 -0.00000 0.00000 -0.00000 -0.00000 -0.00058 D23 -3.13518 0.00000 0.00000 0.00000 0.00000 -3.13517 D24 -0.00422 -0.00000 0.00000 -0.00000 -0.00000 -0.00422 D25 3.13207 -0.00000 0.00000 -0.00000 -0.00000 3.13206 D26 0.01618 0.00000 0.00000 0.00000 0.00000 0.01619 D27 -3.13234 -0.00000 0.00000 -0.00000 -0.00000 -3.13234 D28 -0.00733 -0.00000 0.00000 -0.00000 -0.00000 -0.00733 D29 3.13968 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1.25949 D48 -3.04154 0.00000 0.00000 0.00001 0.00001 -3.04153 D49 0.10159 0.00001 0.00000 0.00001 0.00001 0.10161 D50 1.18374 0.00000 0.00000 0.00001 0.00001 1.18374 D51 -1.95632 0.00000 0.00000 0.00001 0.00001 -1.95631 D52 -0.93514 0.00000 0.00000 0.00001 0.00001 -0.93513 D53 2.20800 0.00001 0.00000 0.00001 0.00001 2.20801 D54 1.10736 -0.00000 0.00000 -0.00000 -0.00000 1.10735 D55 -0.99354 -0.00000 0.00000 -0.00000 -0.00000 -0.99355 D56 -3.08653 -0.00000 0.00000 -0.00000 -0.00000 -3.08653 D57 -1.06039 -0.00000 0.00000 -0.00000 -0.00000 -1.06040 D58 3.12189 -0.00000 0.00000 -0.00001 -0.00001 3.12189 D59 1.02891 -0.00000 0.00000 -0.00001 -0.00001 1.02891 D60 -3.12710 -0.00000 0.00000 -0.00000 -0.00000 -3.12711 D61 1.05518 -0.00000 0.00000 -0.00001 -0.00001 1.05517 D62 -1.03780 -0.00000 0.00000 -0.00001 -0.00001 -1.03781 D63 1.85919 0.00000 0.00000 0.00001 0.00001 1.85920 D64 -1.28440 0.00001 0.00000 0.00001 0.00001 -1.28439 D65 -2.26089 0.00000 0.00000 0.00001 0.00001 -2.26088 D66 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0.00000 0.00000 -0.00738 D85 0.00530 0.00000 0.00000 0.00000 0.00000 0.00530 D86 -3.12713 0.00000 0.00000 0.00000 0.00000 -3.12713 D87 3.13930 -0.00000 0.00000 -0.00000 -0.00000 3.13930 D88 0.00687 -0.00000 0.00000 -0.00000 -0.00000 0.00687 D89 -2.96428 0.00001 0.00000 0.00003 0.00003 -2.96426 D90 0.17739 0.00001 0.00000 0.00003 0.00003 0.17742 D91 0.18519 0.00001 0.00000 0.00003 0.00003 0.18522 D92 -2.95632 0.00001 0.00000 0.00003 0.00003 -2.95629 D93 3.14090 -0.00000 0.00000 -0.00000 -0.00000 3.14090 D94 -0.00130 0.00000 0.00000 0.00000 0.00000 -0.00130 D95 -0.00252 0.00000 0.00000 0.00000 0.00000 -0.00252 D96 3.13846 0.00000 0.00000 0.00000 0.00000 3.13846 D97 3.14016 -0.00000 0.00000 -0.00000 -0.00000 3.14016 D98 -0.00081 -0.00000 0.00000 -0.00000 -0.00000 -0.00081 D99 -0.00172 -0.00000 0.00000 -0.00000 -0.00000 -0.00172 D100 3.14049 -0.00000 0.00000 -0.00000 -0.00000 3.14049 D101 -3.13358 0.00000 0.00000 0.00000 0.00000 -3.13358 D102 0.02089 0.00000 0.00000 0.00000 0.00000 0.02089 D103 0.00792 0.00000 0.00000 0.00000 0.00000 0.00792 D104 -3.12079 0.00000 0.00000 0.00000 0.00000 -3.12079 D105 3.13518 -0.00000 0.00000 -0.00000 -0.00000 3.13518 D106 -0.00372 -0.00000 0.00000 -0.00000 -0.00000 -0.00372 D107 -0.00633 -0.00000 0.00000 -0.00000 -0.00000 -0.00633 D108 3.13796 -0.00000 0.00000 -0.00000 -0.00000 3.13796 D109 -0.00424 -0.00000 0.00000 -0.00000 -0.00000 -0.00424 D110 -3.13944 0.00000 0.00000 0.00000 0.00000 -3.13944 D111 3.12464 -0.00000 0.00000 -0.00000 -0.00000 3.12463 D112 -0.01057 -0.00000 0.00000 -0.00000 -0.00000 -0.01057 D113 0.00109 0.00000 0.00000 0.00000 0.00000 0.00109 D114 -3.13893 0.00000 0.00000 0.00000 0.00000 -3.13893 D115 3.13995 -0.00000 0.00000 -0.00000 -0.00000 3.13995 D116 -0.00007 -0.00000 0.00000 -0.00000 -0.00000 -0.00007 D117 -0.00111 -0.00000 0.00000 -0.00000 -0.00000 -0.00111 D118 -3.13966 0.00000 0.00000 0.00000 0.00000 -3.13965 D119 3.13413 -0.00000 0.00000 -0.00000 -0.00000 3.13413 D120 -0.00442 -0.00000 0.00000 -0.00000 -0.00000 -0.00442 D121 0.00268 0.00000 0.00000 0.00000 0.00000 0.00268 D122 3.14122 -0.00000 0.00000 -0.00000 -0.00000 3.14122 D123 -3.14048 0.00000 0.00000 0.00000 0.00000 -3.14048 D124 -0.00194 -0.00000 0.00000 -0.00000 -0.00000 -0.00194 Item Value Threshold Converged? Maximum Force 0.023292 0.000002 NO RMS Force 0.001445 0.000001 NO Maximum Displacement 0.044398 0.000006 NO RMS Displacement 0.003137 0.000004 NO Predicted change in Energy=-7.324286D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.754168 -1.551694 2.613084 2 9 0 -3.555752 -0.922495 1.741194 3 9 0 -6.939544 -0.985638 -1.489876 4 8 0 -0.784197 0.306333 -1.222673 5 7 0 -2.201943 2.003493 0.786164 6 7 0 1.568200 -1.038905 0.239352 7 7 0 -1.992362 2.743111 -0.322301 8 7 0 -3.827210 3.466173 0.769152 9 7 0 8.709767 0.784689 -1.738817 10 6 0 -1.506760 -0.180125 -0.117832 11 6 0 -0.868073 -1.539382 0.287991 12 6 0 -1.386452 0.832402 1.046505 13 6 0 -2.976742 -0.397447 -0.489788 14 6 0 -0.781023 -2.488848 -0.909551 15 6 0 0.497265 -1.351573 0.898588 16 6 0 -3.935065 -0.763133 0.453466 17 6 0 -3.420999 -0.238180 -1.803021 18 6 0 2.667165 -0.933317 1.068200 19 6 0 -5.270597 -0.966853 0.153713 20 6 0 -4.752858 -0.433641 -2.157540 21 6 0 -3.304934 2.437298 1.415087 22 6 0 2.412865 -1.173596 2.391024 23 6 0 -5.652894 -0.794683 -1.168108 24 6 0 3.971977 -0.574715 0.480988 25 6 0 -2.990771 3.609043 -0.287747 26 6 0 5.155187 -0.657089 1.226930 27 6 0 4.032765 -0.142338 -0.849894 28 6 0 6.372094 -0.307529 0.663536 29 6 0 5.245491 0.208163 -1.424241 30 6 0 6.418583 0.127387 -0.666373 31 6 0 7.679433 0.489128 -1.256697 32 1 0 -1.521084 -1.972814 1.052847 33 1 0 -0.341670 1.141606 1.130148 34 1 0 -1.716731 0.404750 1.993065 35 1 0 -0.119905 -2.068004 -1.667767 36 1 0 -1.769835 -2.646435 -1.346217 37 1 0 -0.382368 -3.454391 -0.591229 38 1 0 -1.022368 1.242884 -1.338983 39 1 0 -2.695110 0.037679 -2.558862 40 1 0 -5.980984 -1.246355 0.921418 41 1 0 -5.094981 -0.311009 -3.177940 42 1 0 -3.673860 1.982493 2.323929 43 1 0 3.091552 -1.142552 3.230385 44 1 0 -3.111889 4.367371 -1.047774 45 1 0 5.131973 -1.007915 2.252930 46 1 0 3.116144 -0.083133 -1.424749 47 1 0 7.285964 -0.374344 1.242923 48 1 0 5.289968 0.544948 -2.453861 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.442014 0.000000 3 F 8.737728 4.679086 0.000000 4 O 4.531209 4.239816 6.295147 0.000000 5 N 4.971476 3.362482 6.046496 2.987604 0.000000 6 N 2.561290 5.340783 8.681864 3.079116 4.875363 7 N 5.882623 4.487635 6.304078 2.864999 1.348945 8 N 7.040461 4.503217 5.882894 4.817871 2.186599 9 N 9.364255 12.863432 15.751093 9.520009 11.266163 10 C 3.801433 2.864517 5.660962 1.406916 2.463468 11 C 2.835114 3.117044 6.350606 2.386589 3.818291 12 C 3.566558 2.875433 6.369876 2.405956 1.450606 13 C 4.987964 2.363939 4.129157 2.416543 2.827168 14 C 3.955253 4.144759 6.365830 2.812667 5.007553 15 C 1.745148 4.161855 7.819513 2.981702 4.307532 16 C 5.222517 1.351857 3.585105 3.725744 3.281557 17 C 6.217661 3.612188 3.610666 2.754273 3.635253 18 C 2.535471 6.259211 9.941597 4.323972 5.693208 19 C 6.533631 2.337255 2.342460 4.862430 4.317358 20 C 7.371311 4.107575 2.352035 4.143889 4.594800 21 C 5.815802 3.384888 5.776303 4.225269 1.341760 22 C 1.715676 6.009136 10.127401 5.046801 5.828030 23 C 7.478029 3.588646 1.339949 4.991936 4.853661 24 C 3.981786 7.640404 11.095695 5.128343 6.697581 25 C 7.005183 4.997064 6.176489 4.080557 2.086462 26 C 4.700075 8.730140 12.400463 6.496539 7.835836 27 C 4.972695 8.056548 11.023261 4.852153 6.793590 28 C 6.075342 10.005081 13.501730 7.426111 8.880877 29 C 6.290395 9.421265 12.243551 6.033855 7.973291 30 C 6.757200 10.314358 13.429688 7.226447 8.941091 31 C 8.191425 11.713641 14.695025 8.465672 10.203341 32 H 2.790780 2.390996 6.066273 3.303862 4.042982 33 H 3.264019 3.868360 7.410912 2.535602 2.078891 34 H 3.212076 2.281888 6.429761 3.349668 2.061073 35 H 4.399575 4.973756 6.907288 2.505369 5.189773 36 H 4.821318 3.961511 5.431830 3.115379 5.133770 37 H 3.896099 4.681993 7.063913 3.834479 5.915789 38 H 5.156023 4.538105 6.324717 0.973335 2.546797 39 H 6.416591 4.489222 4.495011 2.347161 3.911116 40 H 6.951060 2.580440 2.607901 5.832200 4.986076 41 H 8.323929 5.190474 2.589806 4.773577 5.425929 42 H 5.672876 2.965213 5.832632 4.872171 2.128780 43 H 2.451902 6.815627 11.087307 6.078687 6.625173 44 H 7.961382 5.996503 6.595536 4.684097 3.127179 45 H 4.426125 8.703202 12.638457 6.986282 8.062649 46 H 4.903030 7.432491 10.096317 3.924944 6.125700 47 H 6.777009 10.866993 14.498515 8.465812 9.791993 48 H 7.116412 9.899426 12.362561 6.202277 8.291794 6 7 8 9 10 6 N 0.000000 7 N 5.224625 0.000000 8 N 7.048891 2.254052 0.000000 9 N 7.631554 10.971668 13.063539 0.000000 10 C 3.212547 2.970342 4.412111 10.389219 0.000000 11 C 2.487623 4.469477 5.834688 10.062021 1.555697 12 C 3.589325 2.427255 3.601524 10.473487 1.547696 13 C 4.647539 3.295476 4.151600 11.812367 1.531806 14 C 2.990177 5.402370 6.896345 10.073669 2.546314 15 C 1.295861 4.945225 6.475223 8.886209 2.534071 16 C 5.514329 4.082849 4.242443 12.926470 2.561825 17 C 5.450188 3.622379 4.528058 12.173983 2.550988 18 C 1.380530 6.095967 7.849959 6.880692 4.404046 19 C 6.839713 4.973655 4.702537 14.216193 3.854756 20 C 6.787283 4.591318 4.962953 13.524124 3.842114 21 C 6.100309 2.198837 1.322342 12.531211 3.526212 22 C 2.315447 6.489126 7.943328 7.780838 4.758656 23 C 7.361032 5.160511 5.024042 14.460503 4.321017 24 C 2.460083 6.872161 8.788580 5.405752 5.525473 25 C 6.531881 1.322063 1.355388 12.123743 4.072954 26 C 3.739996 8.065292 9.894155 4.848651 6.813032 27 C 2.839783 6.701219 8.798970 4.850145 5.587815 28 C 4.877730 8.957813 10.875559 3.525472 7.918530 29 C 4.224357 7.747693 9.886329 3.525981 6.888422 30 C 5.070187 8.815010 10.871270 2.613753 7.950253 31 C 6.474582 9.974826 12.056935 1.175323 9.280681 32 H 3.328308 4.934885 5.914498 10.957532 2.141128 33 H 3.032450 2.720149 4.205106 9.501940 2.159134 34 H 3.993798 3.302246 3.914639 11.080756 2.200467 35 H 2.746970 5.335092 7.092940 9.279332 2.808870 36 H 4.029969 5.490458 6.787603 11.033983 2.767819 37 H 3.213899 6.408856 7.849317 10.097210 3.494163 38 H 3.795885 2.055533 4.153840 9.751115 1.936699 39 H 5.211990 3.579864 4.910386 11.458696 2.723645 40 H 7.582772 5.776832 5.183614 15.067188 4.715461 41 H 7.523676 5.206589 5.608376 13.922740 4.717703 42 H 6.399493 3.226222 2.154567 13.087966 3.916049 43 H 3.358218 7.318890 8.669907 7.744131 5.768995 44 H 7.265517 2.101873 2.150596 12.371931 4.911308 45 H 4.093402 8.453293 10.123538 5.652263 7.097783 46 H 2.465535 5.941371 8.100676 5.669247 4.805069 47 H 5.843083 9.912406 11.767611 3.501621 8.899515 48 H 4.859377 7.899861 10.101698 3.501969 7.223453 11 12 13 14 15 11 C 0.000000 12 C 2.543504 0.000000 13 C 2.521001 2.530167 0.000000 14 C 1.530742 3.901717 3.061265 0.000000 15 C 1.507398 2.887908 3.860916 2.489334 0.000000 16 C 3.168026 3.064776 1.393498 3.844983 4.493322 17 C 3.547237 3.661327 1.395460 3.582355 4.887855 18 C 3.670687 4.421543 5.879471 4.268627 2.216342 19 C 4.441626 4.372754 2.449507 4.858320 5.828472 20 C 4.721742 4.816789 2.436657 4.642933 6.143803 21 C 4.798189 2.528264 3.431040 6.003414 5.392497 22 C 3.914217 4.501841 6.160305 4.777510 2.434865 23 C 5.056611 5.074883 2.789212 5.164511 6.511975 24 C 4.939020 5.568892 7.018443 5.309286 3.584902 25 C 5.598535 3.473298 4.011605 6.515665 6.179117 26 C 6.159521 6.711496 8.315215 6.569511 4.720842 27 C 5.221563 5.823604 7.023386 5.355579 4.125433 28 C 7.353810 7.851188 9.420138 7.641979 5.971507 29 C 6.584931 7.104712 8.297294 6.622511 5.511258 30 C 7.535535 8.021819 9.411630 7.664082 6.300670 31 C 8.919684 9.360173 10.720459 8.975977 7.721202 32 H 1.095121 2.808452 2.642053 2.159858 2.117420 33 H 2.859025 1.092782 3.454921 4.187314 2.640715 34 H 2.721607 1.089930 2.897535 4.204003 3.030566 35 H 2.159673 4.169384 3.512822 1.090448 2.735023 36 H 2.170110 4.239623 2.692219 1.092364 3.443190 37 H 2.162452 4.697547 4.010733 1.092029 2.723077 38 H 3.226741 2.447776 2.689126 3.764105 3.747962 39 H 3.732259 3.916993 2.133007 3.573135 4.906652 40 H 5.160325 5.044462 3.426020 5.651180 6.479144 41 H 5.602529 5.736419 3.423532 5.338427 6.998148 42 H 4.941770 2.861252 3.750612 6.230312 5.526833 43 H 4.949120 5.359319 7.156750 5.826528 3.494467 44 H 6.458228 4.456360 4.799281 7.242912 7.037090 45 H 6.335928 6.879832 8.581750 6.867166 4.840750 46 H 4.574727 5.217152 6.172213 4.608775 3.723623 47 H 8.292015 8.758174 10.407976 8.612813 6.867312 48 H 7.055753 7.543857 8.548929 6.960298 6.148635 16 17 18 19 20 16 C 0.000000 17 C 2.373094 0.000000 18 C 6.632971 6.767042 0.000000 19 C 1.383835 2.789406 7.990337 0.000000 20 C 2.755849 1.392027 8.106283 2.427810 0.000000 21 C 3.400667 4.186630 6.866392 4.128333 4.806500 22 C 6.649724 7.245618 1.368307 8.005242 8.519658 23 C 2.362506 2.386246 8.616477 1.386724 1.385422 24 C 7.909335 7.745066 1.475110 9.256677 9.116167 25 C 4.533984 4.157195 7.381319 5.131405 4.790029 26 C 9.123715 9.105330 2.508336 10.485453 10.472532 27 C 8.097558 7.515067 2.483868 9.393593 8.887180 28 C 10.319363 10.099177 3.779136 11.672484 11.477759 29 C 9.420818 8.686239 3.763377 10.698538 10.045727 30 C 10.452038 9.911760 4.266964 11.768893 11.284478 31 C 11.806328 11.137640 5.705377 13.107723 12.498995 32 H 2.765844 3.843776 4.315347 3.984878 4.808327 33 H 4.122913 4.470967 3.655439 5.449160 5.722664 34 H 2.941992 4.210481 4.675933 4.230186 5.210422 35 H 4.556069 3.776741 4.067037 5.573146 4.937133 36 H 3.387316 2.955454 5.333962 4.162466 3.801728 37 H 4.577763 4.587563 4.290590 5.535122 5.538903 38 H 3.964945 2.856976 4.913557 5.015828 4.171011 39 H 3.354536 1.083655 6.546175 3.873019 2.148844 40 H 2.153663 3.872016 8.655058 1.082655 3.413031 41 H 3.838871 2.167470 8.869492 3.400130 1.083191 42 H 3.332465 4.693298 7.091362 3.994752 5.204374 43 H 7.564958 8.280482 2.213352 8.911921 9.542907 44 H 5.408642 4.677290 8.122321 5.878566 5.193658 45 H 9.247117 9.497187 2.735768 10.612345 10.839369 46 H 7.328687 6.549914 2.671927 8.579623 7.910818 47 H 11.255483 11.132626 4.655779 12.617633 12.509992 48 H 9.760372 8.770281 4.633496 10.982282 10.094741 21 22 23 24 25 21 C 0.000000 22 C 6.832586 0.000000 23 C 4.757259 8.824255 0.000000 24 C 7.930839 2.537268 9.767603 0.000000 25 C 2.090773 7.697320 5.220607 8.159329 0.000000 26 C 9.010231 3.023611 11.071122 1.401142 9.319375 27 C 8.101018 3.767111 9.712817 1.400676 7.982413 28 C 10.086812 4.405654 12.173438 2.421833 10.193513 29 C 9.281195 4.948664 10.947425 2.421700 8.982962 30 C 10.208573 5.204423 12.117034 2.792000 10.039981 31 C 11.471273 6.618705 13.394288 4.230429 11.159121 32 H 4.770998 4.231480 4.836578 5.696966 5.925732 33 H 3.246681 3.812799 6.102483 4.687721 3.887982 34 H 2.643425 4.438819 5.188934 5.967172 4.134341 35 H 6.320296 4.867101 5.699559 4.857012 6.509623 36 H 5.985455 5.799241 4.305678 6.371743 6.460809 37 H 6.875950 4.680724 5.931719 5.329400 7.535779 38 H 3.771159 5.617220 5.061883 5.617779 3.252448 39 H 4.682128 7.215259 3.372760 7.352943 4.242642 40 H 4.579765 8.521839 2.162815 9.985315 5.829095 41 H 5.643878 9.387501 2.141176 9.780953 5.305443 42 H 1.081179 6.856648 4.880943 8.270102 3.151687 43 H 7.551534 1.079865 9.794545 2.942240 8.482309 44 H 3.134986 8.546962 5.754823 8.771687 1.080450 45 H 9.151659 2.727649 11.316463 2.161719 9.682474 46 H 7.459725 4.030365 8.801603 2.146145 7.226296 47 H 10.959110 5.069914 13.168288 3.406347 11.127515 48 H 9.613641 5.891013 11.099280 3.406477 9.091279 26 27 28 29 30 26 C 0.000000 27 C 2.416195 0.000000 28 C 1.385810 2.791097 0.000000 29 C 2.790255 1.386878 2.427753 0.000000 30 C 2.407524 2.408020 1.399990 1.398940 0.000000 31 C 3.722101 3.723228 2.455828 2.455827 1.438430 32 H 6.806910 6.149496 8.076323 7.528556 8.390761 33 H 5.784471 4.970389 6.884211 6.213903 7.068038 34 H 6.995550 6.437269 8.228250 7.758168 8.563462 35 H 6.180335 4.649922 7.119010 5.833328 6.969531 36 H 7.650784 6.339322 8.706354 7.574273 8.672166 37 H 6.464913 5.525395 7.556449 6.766166 7.686853 38 H 6.953847 5.264258 7.816133 6.353264 7.554104 39 H 8.743116 6.943866 9.628978 8.023065 9.308542 40 H 11.155934 10.228957 12.391386 11.560773 12.576069 41 H 11.161926 9.421465 12.093419 10.500970 11.792469 42 H 9.280241 8.601171 10.436585 9.836252 10.688346 43 H 2.916864 4.305228 4.248286 5.303719 5.278883 44 H 9.938008 8.451196 10.711172 9.342726 10.438047 45 H 1.084571 3.403675 2.134154 3.874703 3.386238 46 H 3.393895 1.083585 3.874597 2.149179 3.394931 47 H 2.149514 3.875179 1.084117 3.408315 2.156269 48 H 3.874439 2.150728 3.408208 1.084214 2.154818 31 32 33 34 35 31 C 0.000000 32 H 9.800237 0.000000 33 H 8.394096 3.331156 0.000000 34 H 9.942634 2.564195 1.782800 0.000000 35 H 8.218125 3.061716 4.263696 4.697452 0.000000 36 H 9.956326 2.504226 4.745660 4.523644 1.777708 37 H 8.999267 2.488921 4.907951 4.832398 1.774792 38 H 8.734772 4.038599 2.563243 3.505304 3.447393 39 H 10.465686 4.297076 4.512884 4.670332 3.443782 40 H 13.941416 4.520589 6.127625 4.696640 6.459972 41 H 12.942838 5.782205 6.577513 6.218053 5.488082 42 H 11.997845 4.679161 3.638089 2.535567 6.706025 43 H 6.621551 5.167922 4.627677 5.200452 5.929740 44 H 11.468960 6.865946 4.777344 5.186091 7.123932 45 H 4.587828 6.828938 5.986807 6.997707 6.639117 46 H 4.602100 5.586883 4.470344 5.939375 3.804049 47 H 2.673668 8.952950 7.777636 9.067426 8.135569 48 H 2.673174 8.063904 6.701976 8.299919 6.059058 36 37 38 39 40 36 H 0.000000 37 H 1.774222 0.000000 38 H 3.960500 4.799284 0.000000 39 H 3.087250 4.627624 2.395556 0.000000 40 H 4.983590 6.205484 5.991127 4.955609 0.000000 41 H 4.457132 6.227411 4.731017 2.502843 4.297047 42 H 6.206630 6.992265 4.581961 5.346204 4.208957 43 H 6.843978 5.658397 6.594981 8.270054 9.362319 44 H 7.147283 8.296907 3.770055 4.604706 6.604797 45 H 7.954467 6.669515 7.472874 9.247153 11.194981 46 H 5.518104 4.929474 4.346603 5.922118 9.466537 47 H 9.688835 8.464875 8.849296 10.688553 13.299461 48 H 7.826405 7.186063 6.447918 8.001863 11.901077 41 42 43 44 45 41 H 0.000000 42 H 6.127830 0.000000 43 H 10.429642 7.507222 0.000000 44 H 5.509764 4.167954 9.335126 0.000000 45 H 11.600458 9.300015 2.266465 10.380251 0.000000 46 H 8.399297 8.026429 4.774228 7.664039 4.294661 47 H 13.146705 11.262371 4.704597 11.655321 2.461951 48 H 10.445292 10.258852 6.323871 9.336980 4.958854 46 47 48 46 H 0.000000 47 H 4.958697 0.000000 48 H 2.485773 4.300618 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2892685 0.0617288 0.0598283 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3107.3847340359 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : TetraHydroFuran, Eps= 7.425700 Eps(inf)= 1.974025 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-44069.chk" B after Tr= 0.000428 0.000146 -0.000220 Rot= 1.000000 -0.000006 -0.000012 -0.000010 Ang= -0.00 deg. ExpMin= 1.17D-01 ExpMax= 2.19D+04 ExpMxC= 3.30D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 1009 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 1009 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= 41403675. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 3480. Iteration 1 A*A^-1 deviation from orthogonality is 2.16D-15 for 2527 2090. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 3480. Iteration 1 A^-1*A deviation from orthogonality is 2.11D-15 for 2135 1083. Error on total polarization charges = 0.00946 SCF Done: E(RM062X) = -1794.87932460 A.U. after 10 cycles NFock= 10 Conv=0.84D-08 -V/T= 2.0070 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000038726 0.000000743 0.000002568 2 9 0.000002179 -0.000003620 -0.000000247 3 9 0.000002753 0.000001749 0.000001110 4 8 0.000005156 -0.000001981 0.000005602 5 7 0.000013859 0.000009181 0.000018578 6 7 0.000003177 0.000007219 -0.000011944 7 7 -0.000001701 -0.000002302 -0.000000310 8 7 0.000000476 -0.000004548 0.000005586 9 7 -0.035992399 -0.010321444 0.016842964 10 6 0.000002044 0.000003194 -0.000005797 11 6 -0.000000608 -0.000001760 -0.000004037 12 6 -0.000002474 -0.000005522 -0.000004907 13 6 -0.000003874 0.000009403 0.000007803 14 6 0.000008934 -0.000002124 -0.000002023 15 6 0.000018508 -0.000001651 -0.000015742 16 6 -0.000002193 0.000003734 0.000000354 17 6 0.000001559 -0.000007209 -0.000002261 18 6 0.000014077 -0.000000436 -0.000043877 19 6 0.000000879 -0.000000564 0.000000358 20 6 0.000000571 0.000002638 0.000000306 21 6 -0.000008739 -0.000006734 -0.000001948 22 6 -0.000012644 0.000000525 0.000027879 23 6 -0.000002619 0.000000070 -0.000000213 24 6 -0.000100373 -0.000023179 0.000046669 25 6 -0.000000069 -0.000001159 0.000003670 26 6 0.000168619 0.000017567 -0.000007776 27 6 0.000101706 0.000058351 -0.000114374 28 6 -0.000012513 -0.000136451 0.000418553 29 6 -0.000373761 0.000029015 -0.000246231 30 6 0.000899940 0.000257283 -0.000415146 31 6 0.035218874 0.010104929 -0.016482773 32 1 -0.000008507 0.000001074 -0.000008476 33 1 -0.000000055 0.000002652 -0.000000859 34 1 0.000003338 -0.000003624 0.000002190 35 1 -0.000003000 0.000003627 -0.000003999 36 1 0.000000364 0.000000174 0.000001027 37 1 0.000002484 0.000001464 -0.000004777 38 1 -0.000006156 0.000001521 -0.000002372 39 1 -0.000001006 0.000003478 0.000000509 40 1 0.000000292 -0.000001083 -0.000000090 41 1 -0.000000269 0.000002856 0.000000735 42 1 0.000002137 -0.000000501 0.000005252 43 1 0.000001933 -0.000004546 0.000003183 44 1 -0.000000335 0.000000986 0.000005816 45 1 0.000019658 0.000002118 -0.000013165 46 1 0.000013139 0.000005737 -0.000010966 47 1 -0.000009475 -0.000001240 -0.000006932 48 1 -0.000002611 0.000000390 0.000010530 ------------------------------------------------------------------- Cartesian Forces: Max 0.035992399 RMS 0.004788115 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.041057500 RMS 0.002547112 Search for a local minimum. Step number 191 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 63 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Use linear search instead of GDIIS. Skip linear search -- no minimum in search direction. Steepest descent instead of Quadratic search. Steepest descent step scaled to max of 0.05000. Iteration 1 RMS(Cart)= 0.00313878 RMS(Int)= 0.00000014 Iteration 2 RMS(Cart)= 0.00000028 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29785 0.00002 0.00000 0.00002 0.00002 3.29788 R2 3.24216 -0.00004 0.00000 -0.00005 -0.00005 3.24211 R3 2.55464 0.00000 0.00000 0.00000 0.00000 2.55464 R4 2.53214 -0.00000 0.00000 -0.00000 -0.00000 2.53213 R5 2.65869 -0.00000 0.00000 -0.00000 -0.00000 2.65868 R6 1.83934 0.00000 0.00000 0.00000 0.00000 1.83934 R7 2.54914 0.00000 0.00000 0.00000 0.00000 2.54914 R8 2.74125 -0.00000 0.00000 -0.00001 -0.00001 2.74124 R9 2.53556 0.00000 0.00000 0.00000 0.00000 2.53556 R10 2.44882 -0.00002 0.00000 -0.00003 -0.00003 2.44879 R11 2.60882 -0.00002 0.00000 -0.00002 -0.00002 2.60880 R12 2.49834 -0.00000 0.00000 -0.00000 -0.00000 2.49834 R13 2.49887 -0.00000 0.00000 -0.00000 -0.00000 2.49886 R14 2.56131 0.00000 0.00000 0.00000 0.00000 2.56131 R15 2.22104 -0.04106 0.00000 -0.05000 -0.05000 2.17104 R16 2.93984 -0.00000 0.00000 -0.00000 -0.00000 2.93984 R17 2.92472 0.00000 0.00000 0.00000 0.00000 2.92472 R18 2.89469 -0.00000 0.00000 -0.00000 -0.00000 2.89469 R19 2.89268 0.00000 0.00000 0.00000 0.00000 2.89268 R20 2.84857 -0.00000 0.00000 -0.00001 -0.00001 2.84856 R21 2.06948 -0.00000 0.00000 -0.00000 -0.00000 2.06948 R22 2.06506 0.00000 0.00000 0.00000 0.00000 2.06506 R23 2.05967 0.00000 0.00000 0.00000 0.00000 2.05967 R24 2.63333 -0.00000 0.00000 -0.00000 -0.00000 2.63333 R25 2.63704 0.00000 0.00000 0.00000 0.00000 2.63704 R26 2.06065 0.00000 0.00000 0.00000 0.00000 2.06065 R27 2.06427 -0.00000 0.00000 -0.00000 -0.00000 2.06427 R28 2.06364 -0.00000 0.00000 -0.00000 -0.00000 2.06364 R29 2.61507 -0.00000 0.00000 -0.00000 -0.00000 2.61507 R30 2.63055 -0.00000 0.00000 -0.00000 -0.00000 2.63055 R31 2.04781 -0.00000 0.00000 -0.00000 -0.00000 2.04781 R32 2.58573 0.00001 0.00000 0.00002 0.00002 2.58574 R33 2.78755 -0.00008 0.00000 -0.00010 -0.00010 2.78746 R34 2.62053 0.00000 0.00000 0.00000 0.00000 2.62053 R35 2.04592 -0.00000 0.00000 -0.00000 -0.00000 2.04592 R36 2.61807 0.00000 0.00000 0.00000 0.00000 2.61807 R37 2.04693 -0.00000 0.00000 -0.00000 -0.00000 2.04693 R38 2.04313 0.00000 0.00000 0.00000 0.00000 2.04313 R39 2.04065 0.00000 0.00000 0.00001 0.00001 2.04065 R40 2.64777 0.00013 0.00000 0.00015 0.00015 2.64793 R41 2.64689 0.00012 0.00000 0.00015 0.00015 2.64704 R42 2.04175 -0.00000 0.00000 -0.00000 -0.00000 2.04175 R43 2.61880 -0.00016 0.00000 -0.00019 -0.00019 2.61861 R44 2.04954 -0.00001 0.00000 -0.00002 -0.00002 2.04953 R45 2.62082 -0.00015 0.00000 -0.00019 -0.00019 2.62063 R46 2.04768 -0.00001 0.00000 -0.00001 -0.00001 2.04767 R47 2.64560 0.00030 0.00000 0.00037 0.00037 2.64597 R48 2.04869 -0.00001 0.00000 -0.00001 -0.00001 2.04867 R49 2.64361 0.00031 0.00000 0.00038 0.00038 2.64399 R50 2.04887 -0.00001 0.00000 -0.00001 -0.00001 2.04885 R51 2.71824 -0.00088 0.00000 -0.00107 -0.00107 2.71716 A1 1.56069 0.00000 0.00000 0.00001 0.00001 1.56070 A2 1.87640 -0.00000 0.00000 -0.00000 -0.00000 1.87640 A3 2.09760 -0.00000 0.00000 -0.00000 -0.00000 2.09760 A4 1.91306 0.00000 0.00000 0.00000 0.00000 1.91306 A5 2.26402 0.00000 0.00000 0.00000 0.00000 2.26402 A6 1.95077 -0.00002 0.00000 -0.00003 -0.00003 1.95074 A7 1.79294 -0.00000 0.00000 -0.00000 -0.00000 1.79293 A8 1.79177 0.00000 0.00000 0.00000 0.00000 1.79177 A9 1.87141 -0.00000 0.00000 -0.00000 -0.00000 1.87141 A10 1.90144 -0.00000 0.00000 -0.00000 -0.00000 1.90144 A11 1.92967 0.00000 0.00000 0.00000 0.00000 1.92967 A12 1.92138 0.00000 0.00000 0.00000 0.00000 1.92138 A13 1.91066 -0.00000 0.00000 -0.00000 -0.00000 1.91066 A14 1.92846 -0.00000 0.00000 -0.00000 -0.00000 1.92846 A15 1.94036 0.00000 0.00000 0.00000 0.00000 1.94036 A16 1.94837 -0.00000 0.00000 -0.00000 -0.00000 1.94837 A17 1.85792 0.00000 0.00000 0.00000 0.00000 1.85792 A18 1.92055 -0.00000 0.00000 -0.00000 -0.00000 1.92055 A19 1.91220 -0.00000 0.00000 -0.00000 -0.00000 1.91220 A20 1.88231 0.00000 0.00000 0.00000 0.00000 1.88231 A21 1.92777 -0.00000 0.00000 -0.00000 -0.00000 1.92777 A22 1.89947 -0.00000 0.00000 -0.00000 -0.00000 1.89947 A23 1.87787 0.00000 0.00000 0.00000 0.00000 1.87787 A24 1.89337 0.00000 0.00000 0.00000 0.00000 1.89338 A25 1.95314 0.00000 0.00000 0.00000 0.00000 1.95314 A26 1.91162 -0.00000 0.00000 -0.00000 -0.00000 1.91162 A27 2.13273 -0.00000 0.00000 -0.00000 -0.00000 2.13272 A28 2.11511 0.00000 0.00000 0.00000 0.00000 2.11511 A29 2.03535 0.00000 0.00000 0.00000 0.00000 2.03535 A30 1.91672 0.00000 0.00000 0.00000 0.00000 1.91672 A31 1.92915 -0.00000 0.00000 -0.00000 -0.00000 1.92915 A32 1.91892 0.00000 0.00000 0.00000 0.00000 1.91892 A33 1.90343 0.00000 0.00000 0.00000 0.00000 1.90343 A34 1.89926 0.00000 0.00000 0.00000 0.00000 1.89926 A35 1.89592 0.00000 0.00000 0.00000 0.00000 1.89592 A36 1.98865 0.00001 0.00000 0.00001 0.00001 1.98866 A37 2.11414 0.00000 0.00000 0.00000 0.00000 2.11414 A38 2.18039 -0.00001 0.00000 -0.00001 -0.00001 2.18039 A39 2.07460 -0.00000 0.00000 -0.00000 -0.00000 2.07460 A40 2.04854 0.00000 0.00000 0.00000 0.00000 2.04854 A41 2.16002 -0.00000 0.00000 -0.00000 -0.00000 2.16002 A42 2.12733 -0.00000 0.00000 -0.00000 -0.00000 2.12733 A43 2.06257 0.00000 0.00000 0.00000 0.00000 2.06258 A44 2.09325 0.00000 0.00000 0.00000 0.00000 2.09325 A45 2.00320 0.00003 0.00000 0.00004 0.00004 2.00323 A46 2.07572 -0.00002 0.00000 -0.00003 -0.00003 2.07569 A47 2.20425 -0.00001 0.00000 -0.00001 -0.00001 2.20424 A48 2.04233 -0.00000 0.00000 -0.00000 -0.00000 2.04233 A49 2.11491 0.00000 0.00000 0.00000 0.00000 2.11491 A50 2.12594 0.00000 0.00000 0.00000 0.00000 2.12594 A51 2.06721 -0.00000 0.00000 -0.00000 -0.00000 2.06721 A52 2.12494 -0.00000 0.00000 -0.00000 -0.00000 2.12494 A53 2.09104 0.00000 0.00000 0.00000 0.00000 2.09104 A54 1.92546 -0.00000 0.00000 -0.00000 -0.00000 1.92545 A55 2.13947 0.00000 0.00000 0.00000 0.00000 2.13947 A56 2.21823 0.00000 0.00000 0.00000 0.00000 2.21823 A57 1.92144 -0.00002 0.00000 -0.00002 -0.00002 1.92142 A58 2.10988 0.00001 0.00000 0.00001 0.00001 2.10989 A59 2.25182 0.00001 0.00000 0.00002 0.00002 2.25184 A60 2.06681 -0.00000 0.00000 -0.00000 -0.00000 2.06681 A61 2.08225 -0.00000 0.00000 -0.00000 -0.00000 2.08225 A62 2.13413 0.00000 0.00000 0.00000 0.00000 2.13413 A63 2.11852 -0.00004 0.00000 -0.00004 -0.00004 2.11848 A64 2.08481 -0.00006 0.00000 -0.00007 -0.00007 2.08474 A65 2.07985 0.00009 0.00000 0.00011 0.00011 2.07996 A66 2.00136 0.00000 0.00000 0.00000 0.00000 2.00136 A67 2.12466 -0.00000 0.00000 -0.00000 -0.00000 2.12466 A68 2.15715 0.00000 0.00000 0.00000 0.00000 2.15715 A69 2.10630 0.00001 0.00000 0.00001 0.00001 2.10631 A70 2.09968 0.00001 0.00000 0.00002 0.00002 2.09970 A71 2.07713 -0.00002 0.00000 -0.00003 -0.00003 2.07710 A72 2.10535 0.00001 0.00000 0.00001 0.00001 2.10536 A73 2.07628 0.00001 0.00000 0.00001 0.00001 2.07630 A74 2.10155 -0.00002 0.00000 -0.00003 -0.00003 2.10152 A75 2.08715 -0.00009 0.00000 -0.00011 -0.00011 2.08704 A76 2.10297 0.00004 0.00000 0.00005 0.00005 2.10302 A77 2.09305 0.00005 0.00000 0.00006 0.00006 2.09311 A78 2.08784 -0.00009 0.00000 -0.00011 -0.00011 2.08773 A79 2.10325 0.00005 0.00000 0.00005 0.00005 2.10331 A80 2.09209 0.00005 0.00000 0.00006 0.00006 2.09215 A81 2.09985 0.00007 0.00000 0.00009 0.00009 2.09994 A82 2.09103 -0.00004 0.00000 -0.00005 -0.00005 2.09098 A83 2.09230 -0.00003 0.00000 -0.00004 -0.00004 2.09226 A84 3.14138 -0.00000 0.00000 -0.00000 -0.00000 3.14138 A85 3.14155 -0.00000 0.00000 -0.00000 -0.00000 3.14154 D1 0.00634 -0.00000 0.00000 -0.00000 -0.00000 0.00634 D2 -3.13704 0.00000 0.00000 0.00000 0.00000 -3.13704 D3 -0.00627 0.00000 0.00000 0.00000 0.00000 -0.00627 D4 3.12703 -0.00000 0.00000 -0.00000 -0.00000 3.12703 D5 -2.89458 -0.00001 0.00000 -0.00001 -0.00001 -2.89459 D6 -0.81563 -0.00000 0.00000 -0.00000 -0.00000 -0.81563 D7 1.30680 -0.00000 0.00000 -0.00000 -0.00000 1.30680 D8 3.02928 -0.00000 0.00000 -0.00000 -0.00000 3.02927 D9 0.01428 0.00000 0.00000 0.00000 0.00000 0.01428 D10 -1.02114 0.00000 0.00000 0.00000 0.00000 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0.00000 0.02090 D103 0.00792 0.00000 0.00000 0.00000 0.00000 0.00792 D104 -3.12079 0.00000 0.00000 0.00000 0.00000 -3.12078 D105 3.13518 -0.00000 0.00000 -0.00000 -0.00000 3.13518 D106 -0.00372 -0.00000 0.00000 -0.00000 -0.00000 -0.00372 D107 -0.00633 -0.00000 0.00000 -0.00000 -0.00000 -0.00633 D108 3.13796 -0.00000 0.00000 -0.00000 -0.00000 3.13796 D109 -0.00424 0.00000 0.00000 0.00000 0.00000 -0.00424 D110 -3.13944 0.00000 0.00000 0.00000 0.00000 -3.13944 D111 3.12463 -0.00000 0.00000 -0.00000 -0.00000 3.12463 D112 -0.01057 -0.00000 0.00000 -0.00000 -0.00000 -0.01057 D113 0.00109 0.00000 0.00000 0.00000 0.00000 0.00109 D114 -3.13893 0.00000 0.00000 0.00000 0.00000 -3.13893 D115 3.13995 0.00000 0.00000 0.00000 0.00000 3.13995 D116 -0.00007 0.00000 0.00000 0.00000 0.00000 -0.00007 D117 -0.00111 -0.00000 0.00000 -0.00000 -0.00000 -0.00111 D118 -3.13965 -0.00000 0.00000 -0.00000 -0.00000 -3.13966 D119 3.13413 -0.00000 0.00000 -0.00000 -0.00000 3.13412 D120 -0.00442 -0.00000 0.00000 -0.00000 -0.00000 -0.00442 D121 0.00268 0.00000 0.00000 0.00000 0.00000 0.00268 D122 3.14122 0.00000 0.00000 0.00000 0.00000 3.14122 D123 -3.14048 -0.00000 0.00000 -0.00000 -0.00000 -3.14048 D124 -0.00194 0.00000 0.00000 0.00000 0.00000 -0.00194 Item Value Threshold Converged? Maximum Force 0.041057 0.000002 NO RMS Force 0.002547 0.000001 NO Maximum Displacement 0.044422 0.000006 NO RMS Displacement 0.003139 0.000004 NO Predicted change in Energy=-1.966207D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.754954 -1.551540 2.612781 2 9 0 -3.555028 -0.922490 1.741184 3 9 0 -6.939053 -0.985787 -1.489637 4 8 0 -0.783743 0.306452 -1.222876 5 7 0 -2.201424 2.003544 0.786058 6 7 0 1.568786 -1.038684 0.238988 7 7 0 -1.991952 2.743166 -0.322426 8 7 0 -3.826758 3.466147 0.769151 9 7 0 8.686259 0.778476 -1.728543 10 6 0 -1.506210 -0.180039 -0.117988 11 6 0 -0.867439 -1.539271 0.287783 12 6 0 -1.385864 0.832492 1.046341 13 6 0 -2.976208 -0.397423 -0.489841 14 6 0 -0.780423 -2.488726 -0.909771 15 6 0 0.497928 -1.351408 0.898292 16 6 0 -3.934446 -0.763147 0.453484 17 6 0 -3.420565 -0.238179 -1.803042 18 6 0 2.667777 -0.933063 1.067780 19 6 0 -5.269990 -0.966925 0.153830 20 6 0 -4.752442 -0.433699 -2.157464 21 6 0 -3.304392 2.437300 1.415056 22 6 0 2.413598 -1.173370 2.390630 23 6 0 -5.652390 -0.794776 -1.167964 24 6 0 3.972485 -0.574400 0.480499 25 6 0 -2.990398 3.609050 -0.287807 26 6 0 5.155790 -0.656760 1.226442 27 6 0 4.033064 -0.141976 -0.850459 28 6 0 6.372588 -0.307172 0.663076 29 6 0 5.245592 0.208595 -1.424942 30 6 0 6.418888 0.127830 -0.667018 31 6 0 7.679172 0.489505 -1.257204 32 1 0 -1.520382 -1.972738 1.052677 33 1 0 -0.341089 1.141743 1.129911 34 1 0 -1.716057 0.404825 1.992926 35 1 0 -0.119373 -2.067848 -1.668027 36 1 0 -1.769255 -2.646354 -1.346371 37 1 0 -0.381703 -3.454253 -0.591482 38 1 0 -1.021964 1.242993 -1.339170 39 1 0 -2.694743 0.037709 -2.558937 40 1 0 -5.980309 -1.246456 0.921587 41 1 0 -5.094644 -0.311085 -3.177839 42 1 0 -3.673235 1.982484 2.323926 43 1 0 3.092343 -1.142304 3.229948 44 1 0 -3.111604 4.367369 -1.047830 45 1 0 5.132640 -1.007613 2.252426 46 1 0 3.116371 -0.082819 -1.425197 47 1 0 7.286496 -0.373959 1.242391 48 1 0 5.289949 0.545401 -2.454552 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.441996 0.000000 3 F 8.737714 4.679085 0.000000 4 O 4.531223 4.239808 6.295147 0.000000 5 N 4.971490 3.362467 6.046488 2.987600 0.000000 6 N 2.561296 5.340746 8.681836 3.079096 4.875338 7 N 5.882638 4.487619 6.304068 2.864988 1.348946 8 N 7.040472 4.503201 5.882875 4.817861 2.186597 9 N 9.337113 12.836721 15.726413 9.495233 11.241248 10 C 3.801444 2.864509 5.660957 1.406914 2.463464 11 C 2.835123 3.117038 6.350595 2.386586 3.818289 12 C 3.566573 2.875420 6.369869 2.405954 1.450603 13 C 4.987967 2.363937 4.129152 2.416544 2.827163 14 C 3.955258 4.144767 6.365830 2.812662 5.007551 15 C 1.745161 4.161837 7.819499 2.981699 4.307528 16 C 5.222508 1.351858 3.585102 3.725742 3.281547 17 C 6.217666 3.612188 3.610664 2.754278 3.635253 18 C 2.535435 6.259144 9.941546 4.323944 5.693166 19 C 6.533618 2.337256 2.342458 4.862429 4.317348 20 C 7.371310 4.107575 2.352033 4.143893 4.594798 21 C 5.815813 3.384873 5.776290 4.225266 1.341761 22 C 1.715652 6.009094 10.127375 5.046810 5.828023 23 C 7.478020 3.588646 1.339947 4.991938 4.853655 24 C 3.981700 7.640284 11.095599 5.128263 6.697485 25 C 7.005196 4.997046 6.176471 4.080544 2.086461 26 C 4.699991 8.730058 12.400426 6.496536 7.835799 27 C 4.972615 8.056361 11.023063 4.851949 6.793400 28 C 6.075164 10.004923 13.501647 7.426064 8.880777 29 C 6.290239 9.420967 12.243215 6.033514 7.972980 30 C 6.757034 10.314145 13.429498 7.226256 8.940889 31 C 8.190693 11.712869 14.694319 8.464964 10.202618 32 H 2.790786 2.390992 6.066253 3.303859 4.042984 33 H 3.264045 3.868348 7.410907 2.535599 2.078889 34 H 3.212083 2.281875 6.429754 3.349667 2.061071 35 H 4.399584 4.973760 6.907294 2.505363 5.189769 36 H 4.821320 3.961526 5.431833 3.115373 5.133768 37 H 3.896101 4.682002 7.063912 3.834475 5.915788 38 H 5.156042 4.538096 6.324716 0.973336 2.546793 39 H 6.416603 4.489222 4.495009 2.347169 3.911120 40 H 6.951041 2.580442 2.607900 5.832199 4.986064 41 H 8.323930 5.190474 2.589805 4.773583 5.425929 42 H 5.672884 2.965204 5.832621 4.872171 2.128781 43 H 2.451888 6.815590 11.087284 6.078698 6.625174 44 H 7.961396 5.996485 6.595516 4.684082 3.127178 45 H 4.426042 8.703113 12.638405 6.986278 8.062617 46 H 4.902927 7.432266 10.096091 3.924711 6.125480 47 H 6.776851 10.866845 14.498433 8.465770 9.791904 48 H 7.116264 9.899118 12.362204 6.201924 8.291466 6 7 8 9 10 6 N 0.000000 7 N 5.224599 0.000000 8 N 7.048863 2.254053 0.000000 9 N 7.604714 10.948122 13.039849 0.000000 10 C 3.212523 2.970331 4.412101 10.363352 0.000000 11 C 2.487602 4.469469 5.834681 10.035471 1.555697 12 C 3.589300 2.427250 3.601519 10.447515 1.547697 13 C 4.647514 3.295464 4.151586 11.786869 1.531805 14 C 2.990159 5.402358 6.896336 10.048038 2.546316 15 C 1.295846 4.945219 6.475216 8.859201 2.534067 16 C 5.514299 4.082835 4.242425 12.900389 2.561821 17 C 5.450168 3.622372 4.528046 12.149664 2.550989 18 C 1.380518 6.095934 7.849918 6.853534 4.404004 19 C 6.839683 4.973643 4.702517 14.190371 3.854752 20 C 6.787261 4.591311 4.962939 13.500075 3.842112 21 C 6.100284 2.198839 1.322341 12.506384 3.526209 22 C 2.315472 6.489129 7.943321 7.753939 4.758651 23 C 7.361005 5.160501 5.024024 14.435589 4.321014 24 C 2.460011 6.872077 8.788488 5.378644 5.525378 25 C 6.531854 1.322062 1.355389 12.100918 4.072941 26 C 3.739990 8.065278 9.894122 4.822454 6.813002 27 C 2.839656 6.701021 8.798778 4.823950 5.587622 28 C 4.877650 8.957751 10.875470 3.500221 7.918439 29 C 4.224130 7.747364 9.886012 3.500732 6.888105 30 C 5.070018 8.814815 10.871072 2.586726 7.950056 31 C 6.473853 9.974139 12.056241 1.148864 9.279943 32 H 3.328289 4.934879 5.914492 10.930686 2.141127 33 H 3.032430 2.720144 4.205102 9.476062 2.159136 34 H 3.993771 3.302243 3.914637 11.054281 2.200469 35 H 2.746956 5.335077 7.092929 9.254425 2.808871 36 H 4.029949 5.490444 6.787593 11.008783 2.767820 37 H 3.213886 6.408845 7.849310 10.071586 3.494165 38 H 3.795869 2.055520 4.153830 9.727127 1.936698 39 H 5.211976 3.579860 4.910379 11.435275 2.723648 40 H 7.582740 5.776818 5.183593 15.041003 4.715456 41 H 7.523657 5.206585 5.608364 13.899673 4.717703 42 H 6.399469 3.226225 2.154566 13.062513 3.916050 43 H 3.358243 7.318900 8.669908 7.718026 5.768996 44 H 7.265492 2.101872 2.150596 12.350430 4.911295 45 H 4.093403 8.453285 10.123510 5.627295 7.097751 46 H 2.465403 5.941150 8.100455 5.644245 4.804842 47 H 5.843020 9.912352 11.767531 3.480502 8.899433 48 H 4.859171 7.899508 10.101355 3.480853 7.223128 11 12 13 14 15 11 C 0.000000 12 C 2.543508 0.000000 13 C 2.520997 2.530166 0.000000 14 C 1.530743 3.901721 3.061269 0.000000 15 C 1.507395 2.887907 3.860909 2.489330 0.000000 16 C 3.168021 3.064770 1.393497 3.844990 4.493310 17 C 3.547231 3.661330 1.395460 3.582352 4.887849 18 C 3.670644 4.421498 5.879427 4.268591 2.216300 19 C 4.441619 4.372747 2.449506 4.858327 5.828458 20 C 4.721734 4.816789 2.436655 4.642931 6.143794 21 C 4.798188 2.528262 3.431033 6.003414 5.392494 22 C 3.914211 4.501833 6.160293 4.777507 2.434864 23 C 5.056603 5.074879 2.789210 5.164513 6.511963 24 C 4.938924 5.568790 7.018348 5.309202 3.584807 25 C 5.598525 3.473293 4.011589 6.515651 6.179109 26 C 6.159479 6.711448 8.315183 6.569484 4.720794 27 C 5.221394 5.823420 7.023190 5.355409 4.125293 28 C 7.353700 7.851070 9.420051 7.641897 5.971381 29 C 6.584650 7.104414 8.296968 6.622220 5.511020 30 C 7.535345 8.021614 9.411435 7.663900 6.300485 31 C 8.918939 9.359425 10.719730 8.975261 7.720453 32 H 1.095121 2.808460 2.642046 2.159858 2.117418 33 H 2.859032 1.092783 3.454921 4.187317 2.640720 34 H 2.721612 1.089931 2.897536 4.204010 3.030562 35 H 2.159674 4.169384 3.512827 1.090448 2.735021 36 H 2.170107 4.239626 2.692224 1.092363 3.443184 37 H 2.162453 4.697551 4.010736 1.092029 2.723074 38 H 3.226740 2.447775 2.689125 3.764101 3.747963 39 H 3.732255 3.916999 2.133008 3.573128 4.906651 40 H 5.160318 5.044453 3.426019 5.651188 6.479128 41 H 5.602521 5.736421 3.423530 5.338423 6.998140 42 H 4.941774 2.861253 3.750611 6.230319 5.526831 43 H 4.949120 5.359318 7.156744 5.826529 3.494472 44 H 6.458215 4.456354 4.799263 7.242894 7.037082 45 H 6.335884 6.879790 8.581712 6.867132 4.840706 46 H 4.574527 5.216936 6.171985 4.608585 3.723462 47 H 8.291917 8.758070 10.407895 8.612736 6.867203 48 H 7.055473 7.543551 8.548589 6.960007 6.148408 16 17 18 19 20 16 C 0.000000 17 C 2.373094 0.000000 18 C 6.632916 6.767007 0.000000 19 C 1.383834 2.789407 7.990281 0.000000 20 C 2.755849 1.392026 8.106245 2.427811 0.000000 21 C 3.400654 4.186626 6.866349 4.128319 4.806494 22 C 6.649697 7.245614 1.368316 8.005211 8.519648 23 C 2.362505 2.386245 8.616429 1.386724 1.385422 24 C 7.909229 7.744985 1.475060 9.256572 9.116084 25 C 4.533966 4.157181 7.381284 5.131387 4.790014 26 C 9.123659 9.105320 2.508331 10.485398 10.472518 27 C 8.097366 7.514869 2.483841 9.393399 8.886983 28 C 10.319243 10.099126 3.779041 11.672370 11.477706 29 C 9.420502 8.685900 3.763267 10.698216 10.045388 30 C 10.451836 9.911576 4.266832 11.768693 11.284296 31 C 11.805580 11.136949 5.704677 13.106983 12.498312 32 H 2.765835 3.843764 4.315301 3.984864 4.808311 33 H 4.122908 4.470970 3.655401 5.449154 5.722664 34 H 2.941987 4.210485 4.675878 4.230179 5.210422 35 H 4.556077 3.776743 4.067011 5.573154 4.937136 36 H 3.387329 2.955449 5.333924 4.162478 3.801725 37 H 4.577771 4.587559 4.290556 5.535128 5.538899 38 H 3.964941 2.856980 4.913534 5.015826 4.171015 39 H 3.354536 1.083655 6.546151 3.873020 2.148843 40 H 2.153663 3.872017 8.654997 1.082655 3.413032 41 H 3.838871 2.167469 8.869459 3.400131 1.083191 42 H 3.332457 4.693299 7.091315 3.994741 5.204372 43 H 7.564937 8.280483 2.213370 8.911895 9.542902 44 H 5.408623 4.677272 8.122292 5.878546 5.193640 45 H 9.247053 9.497167 2.735781 10.612279 10.839343 46 H 7.328459 6.549690 2.671907 8.579395 7.910597 47 H 11.255371 11.132577 4.655712 12.617524 12.509940 48 H 9.760043 8.769922 4.633408 10.981944 10.094380 21 22 23 24 25 21 C 0.000000 22 C 6.832576 0.000000 23 C 4.757248 8.824233 0.000000 24 C 7.930742 2.537222 9.767508 0.000000 25 C 2.090773 7.697320 5.220591 8.159245 0.000000 26 C 9.010186 3.023547 11.071087 1.401223 9.319360 27 C 8.100832 3.767108 9.712620 1.400753 7.982218 28 C 10.086701 4.405491 12.173354 2.421826 10.193453 29 C 9.280891 4.948597 10.947091 2.421691 8.982634 30 C 10.208372 5.204295 12.116843 2.791919 10.039789 31 C 11.470552 6.618015 13.393577 4.229780 11.158451 32 H 4.771000 4.231466 4.836561 5.696870 5.925724 33 H 3.246681 3.812803 6.102479 4.687623 3.887977 34 H 2.643426 4.438796 5.188930 5.967061 4.134338 35 H 6.320293 4.867107 5.699566 4.856938 6.509606 36 H 5.985454 5.799234 4.305683 6.371658 6.460792 37 H 6.875951 4.680718 5.931719 5.329319 7.535766 38 H 3.771155 5.617233 5.061883 5.617707 3.252434 39 H 4.682129 7.215267 3.372760 7.352875 4.242632 40 H 4.579749 8.521801 2.162815 9.985205 5.829077 41 H 5.643874 9.387496 2.141177 9.780879 5.305431 42 H 1.081179 6.856631 4.880935 8.270000 3.151688 43 H 7.551531 1.079868 9.794527 2.942216 8.482317 44 H 3.134986 8.546967 5.754804 8.771612 1.080450 45 H 9.151619 2.727594 11.316415 2.161796 9.682465 46 H 7.459507 4.030351 8.801377 2.146220 7.226077 47 H 10.959010 5.069778 13.168207 3.406366 11.127463 48 H 9.613316 5.890957 11.098927 3.406493 9.090923 26 27 28 29 30 26 C 0.000000 27 C 2.416409 0.000000 28 C 1.385710 2.791317 0.000000 29 C 2.790473 1.386779 2.428158 0.000000 30 C 2.407528 2.408028 1.400186 1.399140 0.000000 31 C 3.721543 3.722676 2.455470 2.455475 1.437862 32 H 6.806854 6.149340 8.076192 7.528295 8.390575 33 H 5.784429 4.970213 6.884094 6.213618 7.067833 34 H 6.995479 6.437097 8.228099 7.757892 8.563256 35 H 6.180329 4.649746 7.118959 5.833021 6.969352 36 H 7.650758 6.339144 8.706277 7.573968 8.671984 37 H 6.464877 5.525253 7.556353 6.765912 7.686680 38 H 6.953853 5.264056 7.816099 6.352920 7.553916 39 H 8.743126 6.943672 9.628956 8.022723 9.308370 40 H 11.155867 10.228766 12.391252 11.560459 12.575866 41 H 11.161925 9.421271 12.093388 10.500629 11.792297 42 H 9.280180 8.600993 10.436451 9.835963 10.688144 43 H 2.916779 4.305268 4.248092 5.303716 5.278777 44 H 9.938007 8.451002 10.711136 9.342395 10.437863 45 H 1.084563 3.403864 2.134040 3.874914 3.386269 46 H 3.394087 1.083582 3.874811 2.149071 3.394970 47 H 2.149451 3.875391 1.084110 3.408713 2.156474 48 H 3.874650 2.150666 3.408606 1.084207 2.155028 31 32 33 34 35 31 C 0.000000 32 H 9.799489 0.000000 33 H 8.393350 3.331169 0.000000 34 H 9.941873 2.564207 1.782801 0.000000 35 H 8.217429 3.061716 4.263695 4.697456 0.000000 36 H 9.955619 2.504222 4.745662 4.523652 1.777707 37 H 8.998562 2.488923 4.907956 4.832406 1.774792 38 H 8.734085 4.038599 2.563241 3.505304 3.447388 39 H 10.465025 4.297066 4.512891 4.670338 3.443780 40 H 13.940664 4.520577 6.127617 4.696631 6.459981 41 H 12.942185 5.782188 6.577515 6.218054 5.488084 42 H 11.997109 4.679169 3.638091 2.535570 6.706028 43 H 6.620902 5.167917 4.627687 5.200436 5.929748 44 H 11.468327 6.865935 4.777339 5.186088 7.123911 45 H 4.587341 6.828878 5.986776 6.997640 6.639103 46 H 4.601622 5.586693 4.470142 5.939169 3.803860 47 H 2.673526 8.952832 7.777536 9.067291 8.135521 48 H 2.673042 8.063641 6.701686 8.299635 6.058751 36 37 38 39 40 36 H 0.000000 37 H 1.774221 0.000000 38 H 3.960494 4.799281 0.000000 39 H 3.087238 4.627617 2.395565 0.000000 40 H 4.983605 6.205492 5.991124 4.955610 0.000000 41 H 4.457125 6.227404 4.731024 2.502842 4.297048 42 H 6.206638 6.992274 4.581960 5.346209 4.208942 43 H 6.843975 5.658394 6.594998 8.270066 9.362285 44 H 7.147261 8.296890 3.770040 4.604691 6.604778 45 H 7.954431 6.669470 7.472881 9.247153 11.194901 46 H 5.517905 4.929318 4.346378 5.921904 9.466310 47 H 9.688762 8.464785 8.849266 10.688532 13.299334 48 H 7.826093 7.185813 6.447555 8.001498 11.900747 41 42 43 44 45 41 H 0.000000 42 H 6.127829 0.000000 43 H 10.429641 7.507211 0.000000 44 H 5.509748 4.167955 9.335140 0.000000 45 H 11.600443 9.299958 2.266385 10.380255 0.000000 46 H 8.399085 8.026217 4.774249 7.663828 4.294822 47 H 13.146673 11.262248 4.704429 11.655290 2.461866 48 H 10.444926 10.258544 6.323873 9.336617 4.959058 46 47 48 46 H 0.000000 47 H 4.958904 0.000000 48 H 2.485694 4.301025 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2894150 0.0617762 0.0598760 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3108.2625121297 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : TetraHydroFuran, Eps= 7.425700 Eps(inf)= 1.974025 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-44069.chk" B after Tr= -0.000429 -0.000142 0.000224 Rot= 1.000000 0.000005 0.000012 0.000010 Ang= 0.00 deg. ExpMin= 1.17D-01 ExpMax= 2.19D+04 ExpMxC= 3.30D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 1009 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 1009 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= 41359107. Iteration 1 A*A^-1 deviation from unit magnitude is 4.44D-15 for 3682. Iteration 1 A*A^-1 deviation from orthogonality is 2.55D-15 for 2334 1787. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 18. Iteration 1 A^-1*A deviation from orthogonality is 3.00D-15 for 3166 629. EnCoef did 1 forward-backward iterations Error on total polarization charges = 0.00945 SCF Done: E(RM062X) = -1794.87981432 A.U. after 10 cycles NFock= 10 Conv=0.79D-08 -V/T= 2.0070 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000019672 -0.000012693 -0.000005939 2 9 -0.000000095 -0.000003428 -0.000000713 3 9 -0.000001945 0.000001167 -0.000000142 4 8 0.000001779 0.000003767 0.000000684 5 7 0.000011242 0.000011962 0.000017318 6 7 -0.000001632 -0.000003623 0.000004259 7 7 -0.000003732 -0.000001830 0.000002631 8 7 -0.000001739 -0.000000646 0.000003336 9 7 0.020417268 0.005860983 -0.009557656 10 6 0.000003608 -0.000003750 -0.000003702 11 6 0.000003114 -0.000001070 -0.000001660 12 6 0.000000873 -0.000009164 -0.000003627 13 6 -0.000002923 0.000012735 0.000006073 14 6 0.000004118 0.000001358 -0.000001439 15 6 -0.000013702 -0.000011569 0.000018539 16 6 -0.000000140 0.000003577 0.000000963 17 6 0.000001241 -0.000007276 -0.000000750 18 6 -0.000005564 -0.000010406 0.000021816 19 6 -0.000000332 -0.000000769 -0.000000205 20 6 -0.000000987 0.000002028 0.000000667 21 6 -0.000004617 -0.000008904 -0.000003466 22 6 0.000004049 0.000014151 -0.000015521 23 6 0.000001407 0.000000675 0.000000378 24 6 0.000056360 0.000016657 -0.000028328 25 6 -0.000001489 -0.000000505 0.000004412 26 6 -0.000093519 -0.000023414 -0.000001661 27 6 -0.000059811 -0.000017507 0.000068007 28 6 0.000007022 0.000079173 -0.000239155 29 6 0.000211572 -0.000013249 0.000138578 30 6 -0.000510727 -0.000144669 0.000234051 31 6 -0.019979521 -0.005730463 0.009351153 32 1 -0.000009841 0.000000929 -0.000008951 33 1 -0.000000647 0.000000228 -0.000000741 34 1 0.000004932 -0.000003869 0.000001382 35 1 -0.000002502 0.000003272 -0.000003320 36 1 -0.000001091 -0.000001640 -0.000001729 37 1 0.000002962 0.000001606 -0.000004016 38 1 -0.000005281 -0.000001416 -0.000002005 39 1 -0.000000342 0.000003613 0.000001054 40 1 0.000000121 -0.000001136 -0.000000160 41 1 -0.000000616 0.000002791 0.000000559 42 1 0.000002461 -0.000000707 0.000004987 43 1 0.000000270 -0.000002860 -0.000004825 44 1 -0.000000471 0.000001128 0.000005846 45 1 -0.000010223 -0.000007774 0.000003314 46 1 -0.000007785 -0.000001312 0.000004951 47 1 0.000005930 -0.000001483 0.000000974 48 1 0.000000617 0.000005334 -0.000006225 ------------------------------------------------------------------- Cartesian Forces: Max 0.020417268 RMS 0.002716359 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.023292436 RMS 0.001445010 Search for a local minimum. Step number 192 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 63 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Use linear search instead of GDIIS. Skip linear search -- no minimum in search direction. Steepest descent instead of Quadratic search. Steepest descent step scaled to max of 0.05000. Iteration 1 RMS(Cart)= 0.00313722 RMS(Int)= 0.00000013 Iteration 2 RMS(Cart)= 0.00000036 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29788 -0.00001 0.00000 -0.00003 -0.00003 3.29785 R2 3.24211 0.00002 0.00000 0.00005 0.00005 3.24216 R3 2.55464 -0.00000 0.00000 -0.00000 -0.00000 2.55464 R4 2.53213 0.00000 0.00000 0.00000 0.00000 2.53214 R5 2.65868 0.00000 0.00000 0.00000 0.00000 2.65869 R6 1.83934 -0.00000 0.00000 -0.00000 -0.00000 1.83934 R7 2.54914 -0.00000 0.00000 -0.00000 -0.00000 2.54914 R8 2.74124 0.00000 0.00000 0.00001 0.00001 2.74125 R9 2.53556 -0.00000 0.00000 -0.00000 -0.00000 2.53556 R10 2.44879 0.00001 0.00000 0.00003 0.00003 2.44882 R11 2.60880 0.00001 0.00000 0.00002 0.00002 2.60882 R12 2.49834 0.00000 0.00000 0.00000 0.00000 2.49834 R13 2.49886 0.00000 0.00000 0.00000 0.00000 2.49886 R14 2.56131 -0.00000 0.00000 -0.00000 -0.00000 2.56131 R15 2.17104 0.02329 0.00000 0.05000 0.05000 2.22104 R16 2.93984 0.00000 0.00000 0.00000 0.00000 2.93984 R17 2.92472 -0.00000 0.00000 -0.00000 -0.00000 2.92472 R18 2.89469 0.00000 0.00000 0.00000 0.00000 2.89469 R19 2.89268 -0.00000 0.00000 -0.00000 -0.00000 2.89268 R20 2.84856 0.00000 0.00000 0.00001 0.00001 2.84857 R21 2.06948 0.00000 0.00000 0.00000 0.00000 2.06948 R22 2.06506 -0.00000 0.00000 -0.00000 -0.00000 2.06506 R23 2.05967 -0.00000 0.00000 -0.00000 -0.00000 2.05967 R24 2.63333 0.00000 0.00000 0.00000 0.00000 2.63333 R25 2.63704 -0.00000 0.00000 -0.00000 -0.00000 2.63704 R26 2.06065 -0.00000 0.00000 -0.00000 -0.00000 2.06065 R27 2.06427 0.00000 0.00000 0.00000 0.00000 2.06427 R28 2.06364 0.00000 0.00000 0.00000 0.00000 2.06364 R29 2.61507 0.00000 0.00000 0.00000 0.00000 2.61507 R30 2.63055 0.00000 0.00000 0.00000 0.00000 2.63055 R31 2.04781 0.00000 0.00000 0.00000 0.00000 2.04781 R32 2.58574 -0.00001 0.00000 -0.00002 -0.00002 2.58573 R33 2.78746 0.00004 0.00000 0.00010 0.00010 2.78755 R34 2.62053 -0.00000 0.00000 -0.00000 -0.00000 2.62053 R35 2.04592 0.00000 0.00000 0.00000 0.00000 2.04592 R36 2.61807 -0.00000 0.00000 -0.00000 -0.00000 2.61807 R37 2.04693 0.00000 0.00000 0.00000 0.00000 2.04693 R38 2.04313 -0.00000 0.00000 -0.00000 -0.00000 2.04313 R39 2.04065 -0.00000 0.00000 -0.00001 -0.00001 2.04065 R40 2.64793 -0.00007 0.00000 -0.00015 -0.00015 2.64777 R41 2.64704 -0.00007 0.00000 -0.00015 -0.00015 2.64689 R42 2.04175 0.00000 0.00000 0.00000 0.00000 2.04175 R43 2.61861 0.00009 0.00000 0.00019 0.00019 2.61880 R44 2.04953 0.00001 0.00000 0.00002 0.00002 2.04954 R45 2.62063 0.00009 0.00000 0.00019 0.00019 2.62082 R46 2.04767 0.00000 0.00000 0.00001 0.00001 2.04768 R47 2.64597 -0.00017 0.00000 -0.00037 -0.00037 2.64560 R48 2.04867 0.00001 0.00000 0.00001 0.00001 2.04869 R49 2.64399 -0.00018 0.00000 -0.00038 -0.00038 2.64361 R50 2.04885 0.00001 0.00000 0.00001 0.00001 2.04887 R51 2.71716 0.00050 0.00000 0.00107 0.00107 2.71824 A1 1.56070 -0.00000 0.00000 -0.00001 -0.00001 1.56069 A2 1.87640 -0.00000 0.00000 -0.00000 -0.00000 1.87639 A3 2.09760 0.00000 0.00000 0.00000 0.00000 2.09760 A4 1.91306 -0.00000 0.00000 -0.00000 -0.00000 1.91306 A5 2.26402 -0.00000 0.00000 -0.00000 -0.00000 2.26402 A6 1.95074 0.00001 0.00000 0.00003 0.00003 1.95077 A7 1.79293 0.00000 0.00000 0.00000 0.00000 1.79294 A8 1.79177 -0.00000 0.00000 -0.00000 -0.00000 1.79177 A9 1.87141 0.00000 0.00000 0.00000 0.00000 1.87141 A10 1.90144 0.00000 0.00000 0.00000 0.00000 1.90144 A11 1.92967 -0.00000 0.00000 -0.00000 -0.00000 1.92967 A12 1.92138 -0.00000 0.00000 -0.00000 -0.00000 1.92138 A13 1.91066 0.00000 0.00000 0.00000 0.00000 1.91066 A14 1.92846 0.00000 0.00000 0.00000 0.00000 1.92846 A15 1.94036 -0.00000 0.00000 -0.00000 -0.00000 1.94036 A16 1.94837 0.00000 0.00000 0.00000 0.00000 1.94837 A17 1.85792 -0.00000 0.00000 -0.00000 -0.00000 1.85792 A18 1.92055 0.00000 0.00000 0.00000 0.00000 1.92055 A19 1.91220 -0.00000 0.00000 -0.00000 -0.00000 1.91220 A20 1.88231 -0.00000 0.00000 -0.00000 -0.00000 1.88231 A21 1.92777 0.00000 0.00000 0.00000 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Maximum Force 0.023292 0.000002 NO RMS Force 0.001445 0.000001 NO Maximum Displacement 0.044398 0.000006 NO RMS Displacement 0.003137 0.000004 NO Predicted change in Energy=-7.324236D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.754157 -1.551738 2.613070 2 9 0 -3.555732 -0.922436 1.741215 3 9 0 -6.939565 -0.985619 -1.489812 4 8 0 -0.784204 0.306302 -1.222712 5 7 0 -2.201905 2.003496 0.786134 6 7 0 1.568193 -1.038916 0.239347 7 7 0 -1.992350 2.743094 -0.322350 8 7 0 -3.827174 3.466174 0.769130 9 7 0 8.709754 0.784765 -1.738766 10 6 0 -1.506755 -0.180136 -0.117854 11 6 0 -0.868078 -1.539396 0.287975 12 6 0 -1.386416 0.832402 1.046469 13 6 0 -2.976745 -0.397447 -0.489787 14 6 0 -0.781031 -2.488866 -0.909565 15 6 0 0.497258 -1.351596 0.898577 16 6 0 -3.935060 -0.763099 0.453488 17 6 0 -3.421015 -0.238210 -1.803018 18 6 0 2.667156 -0.933337 1.068200 19 6 0 -5.270598 -0.966811 0.153756 20 6 0 -4.752881 -0.433666 -2.157517 21 6 0 -3.304883 2.437310 1.415072 22 6 0 2.412854 -1.173634 2.391020 23 6 0 -5.652909 -0.794671 -1.168064 24 6 0 3.971968 -0.574718 0.480996 25 6 0 -2.990759 3.609025 -0.287790 26 6 0 5.155181 -0.657139 1.226928 27 6 0 4.032751 -0.142276 -0.849865 28 6 0 6.372088 -0.307559 0.663545 29 6 0 5.245476 0.208246 -1.424200 30 6 0 6.418572 0.127424 -0.666343 31 6 0 7.679421 0.489186 -1.256656 32 1 0 -1.521097 -1.972821 1.052829 33 1 0 -0.341630 1.141600 1.130085 34 1 0 -1.716676 0.404763 1.993042 35 1 0 -0.119912 -2.068027 -1.667782 36 1 0 -1.769843 -2.646452 -1.346229 37 1 0 -0.382378 -3.454409 -0.591239 38 1 0 -1.022376 1.242851 -1.339035 39 1 0 -2.695132 0.037621 -2.558875 40 1 0 -5.980979 -1.246286 0.921477 41 1 0 -5.095014 -0.311057 -3.177916 42 1 0 -3.673788 1.982523 2.323932 43 1 0 3.091540 -1.142599 3.230382 44 1 0 -3.111895 4.367339 -1.047829 45 1 0 5.131970 -1.008019 2.252909 46 1 0 3.116128 -0.083036 -1.424712 47 1 0 7.285960 -0.374411 1.242922 48 1 0 5.289950 0.545082 -2.453804 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.441992 0.000000 3 F 8.737705 4.679086 0.000000 4 O 4.531235 4.239815 6.295147 0.000000 5 N 4.971488 3.362456 6.046500 2.987608 0.000000 6 N 2.561290 5.340766 8.681865 3.079123 4.875334 7 N 5.882651 4.487602 6.304062 2.864999 1.348945 8 N 7.040466 4.503169 5.882878 4.817872 2.186599 9 N 9.364254 12.863396 15.751108 9.520004 11.266087 10 C 3.801443 2.864516 5.660962 1.406916 2.463469 11 C 2.835113 3.117054 6.350602 2.386590 3.818290 12 C 3.566570 2.875424 6.369881 2.405955 1.450606 13 C 4.987960 2.363939 4.129157 2.416543 2.827168 14 C 3.955246 4.144791 6.365844 2.812657 5.007554 15 C 1.745148 4.161843 7.819506 2.981717 4.307524 16 C 5.222500 1.351857 3.585105 3.725744 3.281544 17 C 6.217657 3.612188 3.610666 2.754274 3.635269 18 C 2.535471 6.259186 9.941592 4.323987 5.693181 19 C 6.533609 2.337255 2.342460 4.862429 4.317350 20 C 7.371300 4.107575 2.352035 4.143889 4.594814 21 C 5.815799 3.384848 5.776306 4.225272 1.341760 22 C 1.715676 6.009107 10.127386 5.046825 5.828020 23 C 7.478010 3.588646 1.339949 4.991936 4.853665 24 C 3.981786 7.640375 11.095696 5.128351 6.697537 25 C 7.005203 4.997019 6.176461 4.080556 2.086462 26 C 4.700076 8.730113 12.400461 6.496556 7.835814 27 C 4.972694 8.056514 11.023269 4.852143 6.793509 28 C 6.075342 10.005051 13.501733 7.426123 8.880842 29 C 6.290394 9.421229 12.243563 6.033842 7.973204 30 C 6.757199 10.314324 13.429698 7.226446 8.941027 31 C 8.191424 11.713606 14.695038 8.465668 10.203270 32 H 2.790778 2.391009 6.066250 3.303861 4.042985 33 H 3.264057 3.868356 7.410915 2.535596 2.078892 34 H 3.212063 2.281886 6.429775 3.349667 2.061073 35 H 4.399573 4.973780 6.907310 2.505356 5.189768 36 H 4.821310 3.961557 5.431851 3.115366 5.133777 37 H 3.896083 4.682029 7.063926 3.834471 5.915789 38 H 5.156058 4.538094 6.324708 0.973335 2.546804 39 H 6.416594 4.489222 4.495011 2.347162 3.911140 40 H 6.951032 2.580440 2.607901 5.832200 4.986061 41 H 8.323919 5.190474 2.589806 4.773578 5.425950 42 H 5.672856 2.965179 5.832651 4.872176 2.128780 43 H 2.451903 6.815594 11.087287 6.078713 6.625166 44 H 7.961408 5.996455 6.595495 4.684095 3.127179 45 H 4.426126 8.703179 12.638450 6.986308 8.062653 46 H 4.903027 7.432455 10.096328 3.924917 6.125596 47 H 6.777010 10.866965 14.498516 8.465830 9.791970 48 H 7.116410 9.899388 12.362579 6.202253 8.291686 6 7 8 9 10 6 N 0.000000 7 N 5.224612 0.000000 8 N 7.048864 2.254052 0.000000 9 N 7.631555 10.971615 13.063463 0.000000 10 C 3.212538 2.970336 4.412104 10.389198 0.000000 11 C 2.487622 4.469474 5.834679 10.062022 1.555697 12 C 3.589288 2.427254 3.601523 10.473416 1.547697 13 C 4.647535 3.295461 4.151586 11.812359 1.531806 14 C 2.990185 5.402362 6.896340 10.073691 2.546314 15 C 1.295861 4.945229 6.475212 8.886209 2.534071 16 C 5.514321 4.082822 4.242407 12.926453 2.561825 17 C 5.450191 3.622379 4.528065 12.173995 2.550988 18 C 1.380530 6.095964 7.849934 6.880692 4.404040 19 C 6.839707 4.973629 4.702500 14.216185 3.854756 20 C 6.787287 4.591315 4.962957 13.524144 3.842114 21 C 6.100275 2.198837 1.322342 12.531126 3.526210 22 C 2.315447 6.489142 7.943318 7.780836 4.758658 23 C 7.361031 5.160495 5.024025 14.460512 4.321017 24 C 2.460083 6.872142 8.788541 5.405752 5.525461 25 C 6.531866 1.322063 1.355388 12.123687 4.072946 26 C 3.739993 8.065299 9.894139 4.848651 6.813029 27 C 2.839787 6.701155 8.798891 4.850145 5.587790 28 C 4.877728 8.957807 10.875530 3.525472 7.918522 29 C 4.224360 7.747623 9.886242 3.525982 6.888397 30 C 5.070187 8.814969 10.871208 2.613753 7.950235 31 C 6.474583 9.974778 12.056865 1.175323 9.280662 32 H 3.328309 4.934881 5.914486 10.957536 2.141127 33 H 3.032406 2.720153 4.205110 9.501852 2.159133 34 H 3.993748 3.302246 3.914639 11.080669 2.200468 35 H 2.746982 5.335081 7.092933 9.279357 2.808868 36 H 4.029977 5.490450 6.787603 11.034006 2.767821 37 H 3.213909 6.408849 7.849311 10.097241 3.494164 38 H 3.795892 2.055536 4.153843 9.751102 1.936698 39 H 5.211997 3.579878 4.910408 11.458718 2.723644 40 H 7.582764 5.776800 5.183566 15.067173 4.715461 41 H 7.523683 5.206594 5.608392 13.922773 4.717703 42 H 6.399449 3.226222 2.154567 13.087867 3.916050 43 H 3.358218 7.318911 8.669899 7.744127 5.768998 44 H 7.265510 2.101873 2.150596 12.371888 4.911298 45 H 4.093396 8.453328 10.123550 5.652264 7.097787 46 H 2.465542 5.941276 8.100572 5.669247 4.805034 47 H 5.843081 9.912415 11.767597 3.501620 8.899511 48 H 4.859381 7.899763 10.101586 3.501969 7.223420 11 12 13 14 15 11 C 0.000000 12 C 2.543504 0.000000 13 C 2.520999 2.530170 0.000000 14 C 1.530742 3.901715 3.061275 0.000000 15 C 1.507397 2.887896 3.860913 2.489334 0.000000 16 C 3.168029 3.064774 1.393498 3.845008 4.493315 17 C 3.547227 3.661336 1.395460 3.582349 4.887853 18 C 3.670687 4.421510 5.879466 4.268632 2.216342 19 C 4.441627 4.372754 2.449507 4.858345 5.828463 20 C 4.721733 4.816798 2.436657 4.642933 6.143799 21 C 4.798183 2.528263 3.431036 6.003414 5.392481 22 C 3.914217 4.501828 6.160300 4.777509 2.434864 23 C 5.056607 5.074889 2.789212 5.164525 6.511968 24 C 4.939019 5.568844 7.018437 5.309296 3.584902 25 C 5.598528 3.473298 4.011585 6.515656 6.179117 26 C 6.159518 6.711466 8.315213 6.569508 4.720840 27 C 5.221566 5.823525 7.023376 5.355609 4.125435 28 C 7.353807 7.851148 9.420134 7.641982 5.971506 29 C 6.584933 7.104630 8.297284 6.622542 5.511259 30 C 7.535535 8.021755 9.411623 7.664099 6.300670 31 C 8.919684 9.360105 10.720451 8.975997 7.721203 32 H 1.095121 2.808462 2.642041 2.159858 2.117420 33 H 2.859027 1.092782 3.454922 4.187306 2.640710 34 H 2.721603 1.089930 2.897543 4.204004 3.030536 35 H 2.159673 4.169374 3.512834 1.090448 2.735026 36 H 2.170110 4.239629 2.692235 1.092364 3.443190 37 H 2.162452 4.697545 4.010742 1.092029 2.723075 38 H 3.226743 2.447779 2.689119 3.764094 3.747979 39 H 3.732246 3.917004 2.133007 3.573114 4.906654 40 H 5.160329 5.044461 3.426020 5.651210 6.479133 41 H 5.602518 5.736430 3.423532 5.338419 6.998144 42 H 4.941765 2.861252 3.750619 6.230318 5.526808 43 H 4.949120 5.359309 7.156744 5.826526 3.494466 44 H 6.458219 4.456359 4.799256 7.242899 7.037094 45 H 6.335922 6.879825 8.581750 6.867149 4.840746 46 H 4.574732 5.217055 6.172199 4.608822 3.723626 47 H 8.292012 8.758145 10.407975 8.612809 6.867310 48 H 7.055758 7.543760 8.548916 6.960340 6.148638 16 17 18 19 20 16 C 0.000000 17 C 2.373093 0.000000 18 C 6.632957 6.767047 0.000000 19 C 1.383835 2.789406 7.990324 0.000000 20 C 2.755849 1.392027 8.106286 2.427810 0.000000 21 C 3.400645 4.186646 6.866356 4.128317 4.806516 22 C 6.649706 7.245619 1.368307 8.005221 8.519654 23 C 2.362506 2.386246 8.616472 1.386724 1.385422 24 C 7.909320 7.745073 1.475110 9.256666 9.116175 25 C 4.533946 4.157193 7.381312 5.131365 4.790021 26 C 9.123701 9.105339 2.508335 10.485441 10.472540 27 C 8.097541 7.515074 2.483867 9.393584 8.887193 28 C 10.319348 10.099188 3.779135 11.672474 11.477771 29 C 9.420801 8.686247 3.763377 10.698529 10.045743 30 C 10.452022 9.911770 4.266963 11.768883 11.284493 31 C 11.806311 11.137652 5.705376 13.107715 12.499013 32 H 2.765838 3.843752 4.315348 3.984865 4.808300 33 H 4.122913 4.470971 3.655405 5.449160 5.722668 34 H 2.941999 4.210494 4.675877 4.230195 5.210436 35 H 4.556092 3.776744 4.067046 5.573172 4.937142 36 H 3.387354 2.955445 5.333966 4.162504 3.801727 37 H 4.577789 4.587555 4.290594 5.535147 5.538900 38 H 3.964935 2.856972 4.913575 5.015818 4.171006 39 H 3.354535 1.083655 6.546187 3.873020 2.148844 40 H 2.153664 3.872016 8.655040 1.082655 3.413031 41 H 3.838871 2.167470 8.869500 3.400130 1.083191 42 H 3.332457 4.693322 7.091310 3.994752 5.204402 43 H 7.564937 8.280484 2.213352 8.911896 9.542902 44 H 5.408599 4.677279 8.122325 5.878517 5.193639 45 H 9.247105 9.497195 2.735767 10.612331 10.839374 46 H 7.328668 6.549918 2.671927 8.579615 7.910831 47 H 11.255470 11.132638 4.655779 12.617622 12.510004 48 H 9.760354 8.770289 4.633495 10.982275 10.094760 21 22 23 24 25 21 C 0.000000 22 C 6.832563 0.000000 23 C 4.757261 8.824241 0.000000 24 C 7.930787 2.537268 9.767602 0.000000 25 C 2.090773 7.697330 5.220581 8.159308 0.000000 26 C 9.010199 3.023613 11.071121 1.401142 9.319380 27 C 8.100931 3.767107 9.712821 1.400676 7.982348 28 C 10.086767 4.405654 12.173439 2.421832 10.193506 29 C 9.281101 4.948661 10.947432 2.421700 8.982889 30 C 10.208499 5.204421 12.117040 2.792000 10.039938 31 C 11.471192 6.618703 13.394296 4.230429 11.159069 32 H 4.770993 4.231480 4.836556 5.696968 5.925721 33 H 3.246684 3.812800 6.102486 4.687664 3.887987 34 H 2.643426 4.438777 5.188947 5.967105 4.134341 35 H 6.320292 4.867105 5.699580 4.857026 6.509612 36 H 5.985464 5.799239 4.305698 6.371753 6.460799 37 H 6.875949 4.680718 5.931731 5.329413 7.535770 38 H 3.771164 5.617252 5.061874 5.617788 3.252449 39 H 4.682153 7.215270 3.372761 7.352958 4.242657 40 H 4.579739 8.521812 2.162815 9.985299 5.829047 41 H 5.643903 9.387501 2.141176 9.780968 5.305446 42 H 1.081179 6.856606 4.880960 8.270035 3.151687 43 H 7.551512 1.079865 9.794528 2.942238 8.482324 44 H 3.134986 8.546983 5.754786 8.771679 1.080450 45 H 9.151653 2.727654 11.316457 2.161719 9.682508 46 H 7.459618 4.030360 8.801608 2.146145 7.226200 47 H 10.959078 5.069916 13.168289 3.406347 11.127524 48 H 9.613526 5.891009 11.099290 3.406476 9.091177 26 27 28 29 30 26 C 0.000000 27 C 2.416195 0.000000 28 C 1.385810 2.791097 0.000000 29 C 2.790255 1.386878 2.427754 0.000000 30 C 2.407524 2.408020 1.399990 1.398940 0.000000 31 C 3.722101 3.723228 2.455828 2.455827 1.438430 32 H 6.806909 6.149501 8.076323 7.528561 8.390764 33 H 5.784441 4.970286 6.884165 6.213797 7.067958 34 H 6.995497 6.437180 8.228187 7.758075 8.563382 35 H 6.180336 4.649959 7.119016 5.833365 6.969552 36 H 7.650782 6.339351 8.706357 7.574305 8.672184 37 H 6.464906 5.525439 7.556451 6.766211 7.686878 38 H 6.953872 5.264235 7.816149 6.353238 7.554098 39 H 8.743134 6.943881 9.628998 8.023083 9.308563 40 H 11.155916 10.228943 12.391368 11.560760 12.576054 41 H 11.161941 9.421487 12.093439 10.500997 11.792495 42 H 9.280190 8.601076 10.436522 9.836149 10.688259 43 H 2.916868 4.305223 4.248287 5.303712 5.278880 44 H 9.938029 8.451141 10.711181 9.342663 10.438018 45 H 1.084571 3.403675 2.134155 3.874703 3.386239 46 H 3.393895 1.083585 3.874597 2.149179 3.394931 47 H 2.149514 3.875180 1.084117 3.408315 2.156269 48 H 3.874440 2.150728 3.408208 1.084214 2.154818 31 32 33 34 35 31 C 0.000000 32 H 9.800241 0.000000 33 H 8.394011 3.331175 0.000000 34 H 9.942550 2.564207 1.782800 0.000000 35 H 8.218148 3.061715 4.263674 4.697443 0.000000 36 H 9.956347 2.504223 4.745658 4.523657 1.777708 37 H 8.999296 2.488923 4.907944 4.832398 1.774792 38 H 8.734762 4.038599 2.563244 3.505308 3.447380 39 H 10.465707 4.297050 4.512889 4.670344 3.443771 40 H 13.941401 4.520582 6.127624 4.696648 6.460002 41 H 12.942868 5.782175 6.577519 6.218069 5.488086 42 H 11.997750 4.679159 3.638090 2.535567 6.706025 43 H 6.621547 5.167923 4.627685 5.200411 5.929743 44 H 11.468922 6.865932 4.777350 5.186091 7.123919 45 H 4.587829 6.828933 5.986809 6.997673 6.639104 46 H 4.602100 5.586890 4.470213 5.939274 3.804106 47 H 2.673668 8.952949 7.777606 9.067373 8.135569 48 H 2.673174 8.063911 6.701849 8.299815 6.059107 36 37 38 39 40 36 H 0.000000 37 H 1.774222 0.000000 38 H 3.960485 4.799276 0.000000 39 H 3.087219 4.627602 2.395558 0.000000 40 H 4.983635 6.205518 5.991116 4.955609 0.000000 41 H 4.457119 6.227399 4.731014 2.502843 4.297047 42 H 6.206650 6.992269 4.581968 5.346234 4.208945 43 H 6.843975 5.658389 6.595017 8.270066 9.362286 44 H 7.147266 8.296895 3.770055 4.604715 6.604740 45 H 7.954451 6.669486 7.472915 9.247170 11.194960 46 H 5.518149 4.929541 4.346554 5.922130 9.466526 47 H 9.688832 8.464866 8.849322 10.688575 13.299443 48 H 7.826448 7.186124 6.447872 8.001880 11.901066 41 42 43 44 45 41 H 0.000000 42 H 6.127865 0.000000 43 H 10.429642 7.507176 0.000000 44 H 5.509757 4.167954 9.335154 0.000000 45 H 11.600467 9.299987 2.266477 10.380301 0.000000 46 H 8.399320 8.026320 4.774220 7.663951 4.294661 47 H 13.146724 11.262318 4.704601 11.655347 2.461952 48 H 10.445324 10.258733 6.323863 9.336884 4.958854 46 47 48 46 H 0.000000 47 H 4.958697 0.000000 48 H 2.485773 4.300618 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2892696 0.0617291 0.0598284 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3107.3867546960 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : TetraHydroFuran, Eps= 7.425700 Eps(inf)= 1.974025 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-44069.chk" B after Tr= 0.000428 0.000146 -0.000220 Rot= 1.000000 -0.000006 -0.000012 -0.000010 Ang= -0.00 deg. ExpMin= 1.17D-01 ExpMax= 2.19D+04 ExpMxC= 3.30D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 1009 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 1009 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= 41403675. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 1266. Iteration 1 A*A^-1 deviation from orthogonality is 2.66D-15 for 2420 927. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 1266. Iteration 1 A^-1*A deviation from orthogonality is 1.69D-15 for 2293 2158. Error on total polarization charges = 0.00946 SCF Done: E(RM062X) = -1794.87932460 A.U. after 10 cycles NFock= 10 Conv=0.84D-08 -V/T= 2.0070 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000038730 0.000000718 0.000002567 2 9 0.000002172 -0.000003593 -0.000000243 3 9 0.000002754 0.000001745 0.000001108 4 8 0.000005127 -0.000001986 0.000005587 5 7 0.000013484 0.000008824 0.000018178 6 7 0.000003185 0.000007186 -0.000011946 7 7 -0.000001617 -0.000002236 -0.000000247 8 7 0.000000500 -0.000004521 0.000005608 9 7 -0.035992387 -0.010322067 0.016842647 10 6 0.000002000 0.000003202 -0.000005771 11 6 -0.000000636 -0.000001799 -0.000004038 12 6 -0.000002410 -0.000005357 -0.000004730 13 6 -0.000003815 0.000009205 0.000007682 14 6 0.000008826 -0.000002160 -0.000002002 15 6 0.000018540 -0.000001495 -0.000015863 16 6 -0.000002175 0.000003651 0.000000339 17 6 0.000001531 -0.000007051 -0.000002230 18 6 0.000014043 -0.000000305 -0.000043868 19 6 0.000000875 -0.000000546 0.000000360 20 6 0.000000575 0.000002621 0.000000302 21 6 -0.000008554 -0.000006545 -0.000001756 22 6 -0.000012610 0.000000358 0.000027855 23 6 -0.000002622 0.000000084 -0.000000212 24 6 -0.000100365 -0.000023181 0.000046685 25 6 -0.000000055 -0.000001142 0.000003687 26 6 0.000168616 0.000017576 -0.000007772 27 6 0.000101708 0.000058340 -0.000114376 28 6 -0.000012508 -0.000136502 0.000418538 29 6 -0.000373759 0.000029019 -0.000246230 30 6 0.000899938 0.000257308 -0.000415133 31 6 0.035218866 0.010105523 -0.016482464 32 1 -0.000008358 0.000001110 -0.000008331 33 1 -0.000000047 0.000002624 -0.000000857 34 1 0.000003302 -0.000003599 0.000002189 35 1 -0.000002952 0.000003600 -0.000003975 36 1 0.000000373 0.000000220 0.000000989 37 1 0.000002433 0.000001446 -0.000004769 38 1 -0.000006080 0.000001547 -0.000002316 39 1 -0.000001006 0.000003473 0.000000506 40 1 0.000000295 -0.000001102 -0.000000095 41 1 -0.000000271 0.000002872 0.000000737 42 1 0.000002063 -0.000000586 0.000005180 43 1 0.000001920 -0.000004490 0.000003192 44 1 -0.000000338 0.000000984 0.000005815 45 1 0.000019658 0.000002112 -0.000013166 46 1 0.000013138 0.000005745 -0.000010963 47 1 -0.000009478 -0.000001215 -0.000006923 48 1 -0.000002609 0.000000379 0.000010528 ------------------------------------------------------------------- Cartesian Forces: Max 0.035992387 RMS 0.004788117 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.041057516 RMS 0.002547113 Search for a local minimum. Step number 193 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 63 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Use linear search instead of GDIIS. Skip linear search -- no minimum in search direction. Steepest descent instead of Quadratic search. Steepest descent step scaled to max of 0.05000. Iteration 1 RMS(Cart)= 0.00313876 RMS(Int)= 0.00000014 Iteration 2 RMS(Cart)= 0.00000028 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29785 0.00002 0.00000 0.00002 0.00002 3.29788 R2 3.24216 -0.00004 0.00000 -0.00005 -0.00005 3.24211 R3 2.55464 0.00000 0.00000 0.00000 0.00000 2.55464 R4 2.53214 -0.00000 0.00000 -0.00000 -0.00000 2.53213 R5 2.65869 -0.00000 0.00000 -0.00000 -0.00000 2.65868 R6 1.83934 0.00000 0.00000 0.00000 0.00000 1.83934 R7 2.54914 0.00000 0.00000 0.00000 0.00000 2.54914 R8 2.74125 -0.00000 0.00000 -0.00001 -0.00001 2.74124 R9 2.53556 0.00000 0.00000 0.00000 0.00000 2.53556 R10 2.44882 -0.00002 0.00000 -0.00003 -0.00003 2.44879 R11 2.60882 -0.00002 0.00000 -0.00002 -0.00002 2.60880 R12 2.49834 -0.00000 0.00000 -0.00000 -0.00000 2.49834 R13 2.49886 -0.00000 0.00000 -0.00000 -0.00000 2.49886 R14 2.56131 0.00000 0.00000 0.00000 0.00000 2.56131 R15 2.22104 -0.04106 0.00000 -0.05000 -0.05000 2.17104 R16 2.93984 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2.62053 R35 2.04592 -0.00000 0.00000 -0.00000 -0.00000 2.04592 R36 2.61807 0.00000 0.00000 0.00000 0.00000 2.61807 R37 2.04693 -0.00000 0.00000 -0.00000 -0.00000 2.04693 R38 2.04313 0.00000 0.00000 0.00000 0.00000 2.04313 R39 2.04065 0.00000 0.00000 0.00001 0.00001 2.04065 R40 2.64777 0.00013 0.00000 0.00015 0.00015 2.64793 R41 2.64689 0.00012 0.00000 0.00015 0.00015 2.64704 R42 2.04175 -0.00000 0.00000 -0.00000 -0.00000 2.04175 R43 2.61880 -0.00016 0.00000 -0.00019 -0.00019 2.61861 R44 2.04954 -0.00001 0.00000 -0.00002 -0.00002 2.04953 R45 2.62082 -0.00015 0.00000 -0.00019 -0.00019 2.62063 R46 2.04768 -0.00001 0.00000 -0.00001 -0.00001 2.04767 R47 2.64560 0.00030 0.00000 0.00037 0.00037 2.64597 R48 2.04869 -0.00001 0.00000 -0.00001 -0.00001 2.04867 R49 2.64361 0.00031 0.00000 0.00038 0.00038 2.64399 R50 2.04887 -0.00001 0.00000 -0.00001 -0.00001 2.04885 R51 2.71824 -0.00088 0.00000 -0.00107 -0.00107 2.71716 A1 1.56069 0.00000 0.00000 0.00001 0.00001 1.56070 A2 1.87639 -0.00000 0.00000 -0.00000 -0.00000 1.87639 A3 2.09760 -0.00000 0.00000 -0.00000 -0.00000 2.09760 A4 1.91306 0.00000 0.00000 0.00000 0.00000 1.91306 A5 2.26402 0.00000 0.00000 0.00000 0.00000 2.26402 A6 1.95077 -0.00002 0.00000 -0.00003 -0.00003 1.95074 A7 1.79294 -0.00000 0.00000 -0.00000 -0.00000 1.79293 A8 1.79177 0.00000 0.00000 0.00000 0.00000 1.79177 A9 1.87141 -0.00000 0.00000 -0.00000 -0.00000 1.87141 A10 1.90144 -0.00000 0.00000 -0.00000 -0.00000 1.90144 A11 1.92967 0.00000 0.00000 0.00000 0.00000 1.92967 A12 1.92138 0.00000 0.00000 0.00000 0.00000 1.92138 A13 1.91066 -0.00000 0.00000 -0.00000 -0.00000 1.91066 A14 1.92846 -0.00000 0.00000 -0.00000 -0.00000 1.92846 A15 1.94036 0.00000 0.00000 0.00000 0.00000 1.94036 A16 1.94837 -0.00000 0.00000 -0.00000 -0.00000 1.94837 A17 1.85792 0.00000 0.00000 0.00000 0.00000 1.85792 A18 1.92055 -0.00000 0.00000 -0.00000 -0.00000 1.92055 A19 1.91220 -0.00000 0.00000 -0.00000 -0.00000 1.91220 A20 1.88231 0.00000 0.00000 0.00000 0.00000 1.88231 A21 1.92777 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0.00001 2.10989 A59 2.25182 0.00001 0.00000 0.00002 0.00002 2.25184 A60 2.06681 -0.00000 0.00000 -0.00000 -0.00000 2.06681 A61 2.08225 -0.00000 0.00000 -0.00000 -0.00000 2.08225 A62 2.13413 0.00000 0.00000 0.00000 0.00000 2.13413 A63 2.11852 -0.00004 0.00000 -0.00004 -0.00004 2.11848 A64 2.08481 -0.00006 0.00000 -0.00007 -0.00007 2.08474 A65 2.07985 0.00009 0.00000 0.00011 0.00011 2.07996 A66 2.00136 0.00000 0.00000 0.00000 0.00000 2.00136 A67 2.12466 -0.00000 0.00000 -0.00000 -0.00000 2.12466 A68 2.15715 0.00000 0.00000 0.00000 0.00000 2.15715 A69 2.10630 0.00001 0.00000 0.00001 0.00001 2.10631 A70 2.09968 0.00001 0.00000 0.00002 0.00002 2.09970 A71 2.07713 -0.00002 0.00000 -0.00003 -0.00003 2.07710 A72 2.10535 0.00001 0.00000 0.00001 0.00001 2.10536 A73 2.07628 0.00001 0.00000 0.00001 0.00001 2.07630 A74 2.10155 -0.00002 0.00000 -0.00003 -0.00003 2.10152 A75 2.08715 -0.00009 0.00000 -0.00011 -0.00011 2.08704 A76 2.10297 0.00004 0.00000 0.00005 0.00005 2.10302 A77 2.09305 0.00005 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0.00000 1.25950 D48 -3.04152 0.00000 0.00000 0.00000 0.00000 -3.04152 D49 0.10162 0.00000 0.00000 0.00001 0.00001 0.10163 D50 1.18375 0.00000 0.00000 0.00001 0.00001 1.18376 D51 -1.95629 0.00001 0.00000 0.00001 0.00001 -1.95628 D52 -0.93512 0.00000 0.00000 0.00000 0.00000 -0.93511 D53 2.20803 0.00000 0.00000 0.00001 0.00001 2.20803 D54 1.10735 -0.00000 0.00000 -0.00000 -0.00000 1.10734 D55 -0.99355 -0.00000 0.00000 -0.00000 -0.00000 -0.99356 D56 -3.08653 -0.00000 0.00000 -0.00000 -0.00000 -3.08654 D57 -1.06040 -0.00000 0.00000 -0.00000 -0.00000 -1.06041 D58 3.12188 -0.00000 0.00000 -0.00000 -0.00000 3.12188 D59 1.02890 -0.00000 0.00000 -0.00000 -0.00000 1.02890 D60 -3.12712 -0.00000 0.00000 -0.00000 -0.00000 -3.12712 D61 1.05517 -0.00000 0.00000 -0.00000 -0.00000 1.05517 D62 -1.03781 -0.00000 0.00000 -0.00000 -0.00000 -1.03782 D63 1.85921 0.00001 0.00000 0.00001 0.00001 1.85922 D64 -1.28437 0.00001 0.00000 0.00001 0.00001 -1.28436 D65 -2.26086 0.00001 0.00000 0.00001 0.00001 -2.26085 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0.00000 0.00000 0.00000 -0.00738 D85 0.00530 -0.00000 0.00000 -0.00000 -0.00000 0.00530 D86 -3.12712 0.00000 0.00000 0.00000 0.00000 -3.12712 D87 3.13929 -0.00000 0.00000 -0.00000 -0.00000 3.13929 D88 0.00686 -0.00000 0.00000 -0.00000 -0.00000 0.00686 D89 -2.96422 0.00001 0.00000 0.00001 0.00001 -2.96422 D90 0.17746 0.00001 0.00000 0.00001 0.00001 0.17747 D91 0.18526 0.00001 0.00000 0.00001 0.00001 0.18527 D92 -2.95624 0.00001 0.00000 0.00001 0.00001 -2.95623 D93 3.14090 -0.00000 0.00000 -0.00000 -0.00000 3.14090 D94 -0.00130 0.00000 0.00000 0.00000 0.00000 -0.00130 D95 -0.00252 0.00000 0.00000 0.00000 0.00000 -0.00252 D96 3.13846 0.00000 0.00000 0.00000 0.00000 3.13846 D97 3.14016 -0.00000 0.00000 -0.00000 -0.00000 3.14016 D98 -0.00081 -0.00000 0.00000 -0.00000 -0.00000 -0.00081 D99 -0.00172 -0.00000 0.00000 -0.00000 -0.00000 -0.00172 D100 3.14049 -0.00000 0.00000 -0.00000 -0.00000 3.14049 D101 -3.13358 0.00000 0.00000 0.00000 0.00000 -3.13358 D102 0.02090 0.00000 0.00000 0.00000 0.00000 0.02090 D103 0.00792 0.00000 0.00000 0.00000 0.00000 0.00793 D104 -3.12078 0.00000 0.00000 0.00000 0.00000 -3.12078 D105 3.13518 -0.00000 0.00000 -0.00000 -0.00000 3.13517 D106 -0.00372 -0.00000 0.00000 -0.00000 -0.00000 -0.00373 D107 -0.00633 -0.00000 0.00000 -0.00000 -0.00000 -0.00633 D108 3.13796 -0.00000 0.00000 -0.00000 -0.00000 3.13795 D109 -0.00424 0.00000 0.00000 0.00000 0.00000 -0.00424 D110 -3.13944 0.00000 0.00000 0.00000 0.00000 -3.13944 D111 3.12463 -0.00000 0.00000 -0.00000 -0.00000 3.12463 D112 -0.01057 -0.00000 0.00000 -0.00000 -0.00000 -0.01057 D113 0.00109 0.00000 0.00000 0.00000 0.00000 0.00109 D114 -3.13893 0.00000 0.00000 0.00000 0.00000 -3.13893 D115 3.13995 0.00000 0.00000 0.00000 0.00000 3.13995 D116 -0.00007 0.00000 0.00000 0.00000 0.00000 -0.00006 D117 -0.00111 -0.00000 0.00000 -0.00000 -0.00000 -0.00111 D118 -3.13966 -0.00000 0.00000 -0.00000 -0.00000 -3.13966 D119 3.13412 -0.00000 0.00000 -0.00000 -0.00000 3.13412 D120 -0.00442 -0.00000 0.00000 -0.00000 -0.00000 -0.00442 D121 0.00268 0.00000 0.00000 0.00000 0.00000 0.00268 D122 3.14122 0.00000 0.00000 0.00000 0.00000 3.14122 D123 -3.14048 -0.00000 0.00000 -0.00000 -0.00000 -3.14048 D124 -0.00194 0.00000 0.00000 0.00000 0.00000 -0.00194 Item Value Threshold Converged? Maximum Force 0.041058 0.000002 NO RMS Force 0.002547 0.000001 NO Maximum Displacement 0.044422 0.000006 NO RMS Displacement 0.003139 0.000004 NO Predicted change in Energy=-1.966159D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.754944 -1.551585 2.612767 2 9 0 -3.555008 -0.922431 1.741205 3 9 0 -6.939073 -0.985768 -1.489574 4 8 0 -0.783749 0.306421 -1.222915 5 7 0 -2.201385 2.003547 0.786028 6 7 0 1.568780 -1.038694 0.238984 7 7 0 -1.991941 2.743148 -0.322475 8 7 0 -3.826723 3.466147 0.769129 9 7 0 8.686247 0.778551 -1.728493 10 6 0 -1.506205 -0.180050 -0.118011 11 6 0 -0.867444 -1.539285 0.287767 12 6 0 -1.385827 0.832493 1.046306 13 6 0 -2.976211 -0.397423 -0.489839 14 6 0 -0.780431 -2.488745 -0.909784 15 6 0 0.497920 -1.351430 0.898281 16 6 0 -3.934441 -0.763114 0.453506 17 6 0 -3.420581 -0.238209 -1.803040 18 6 0 2.667768 -0.933083 1.067779 19 6 0 -5.269991 -0.966884 0.153873 20 6 0 -4.752464 -0.433724 -2.157441 21 6 0 -3.304341 2.437313 1.415041 22 6 0 2.413587 -1.173408 2.390626 23 6 0 -5.652405 -0.794765 -1.167921 24 6 0 3.972475 -0.574403 0.480507 25 6 0 -2.990386 3.609032 -0.287850 26 6 0 5.155784 -0.656810 1.226440 27 6 0 4.033050 -0.141914 -0.850429 28 6 0 6.372582 -0.307202 0.663084 29 6 0 5.245578 0.208678 -1.424901 30 6 0 6.418877 0.127866 -0.666988 31 6 0 7.679160 0.489563 -1.257163 32 1 0 -1.520395 -1.972745 1.052659 33 1 0 -0.341049 1.141737 1.129848 34 1 0 -1.716001 0.404838 1.992903 35 1 0 -0.119380 -2.067870 -1.668042 36 1 0 -1.769264 -2.646371 -1.346383 37 1 0 -0.381713 -3.454272 -0.591491 38 1 0 -1.021972 1.242960 -1.339222 39 1 0 -2.694765 0.037651 -2.558950 40 1 0 -5.980304 -1.246387 0.921646 41 1 0 -5.094677 -0.311133 -3.177816 42 1 0 -3.673162 1.982514 2.323929 43 1 0 3.092331 -1.142350 3.229945 44 1 0 -3.111610 4.367337 -1.047884 45 1 0 5.132637 -1.007717 2.252406 46 1 0 3.116355 -0.082722 -1.425160 47 1 0 7.286493 -0.374025 1.242390 48 1 0 5.289931 0.545535 -2.454496 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.441975 0.000000 3 F 8.737691 4.679085 0.000000 4 O 4.531249 4.239806 6.295147 0.000000 5 N 4.971501 3.362441 6.046492 2.987604 0.000000 6 N 2.561296 5.340729 8.681836 3.079103 4.875309 7 N 5.882666 4.487586 6.304051 2.864988 1.348946 8 N 7.040476 4.503153 5.882858 4.817862 2.186597 9 N 9.337111 12.836684 15.726428 9.495228 11.241173 10 C 3.801454 2.864508 5.660957 1.406915 2.463465 11 C 2.835123 3.117048 6.350591 2.386587 3.818288 12 C 3.566585 2.875411 6.369875 2.405954 1.450603 13 C 4.987963 2.363937 4.129152 2.416544 2.827163 14 C 3.955251 4.144799 6.365844 2.812652 5.007552 15 C 1.745161 4.161825 7.819491 2.981714 4.307520 16 C 5.222492 1.351858 3.585101 3.725741 3.281534 17 C 6.217662 3.612188 3.610664 2.754278 3.635269 18 C 2.535435 6.259118 9.941541 4.323959 5.693139 19 C 6.533596 2.337256 2.342458 4.862428 4.317340 20 C 7.371298 4.107575 2.352033 4.143893 4.594812 21 C 5.815810 3.384834 5.776292 4.225269 1.341761 22 C 1.715652 6.009065 10.127359 5.046834 5.828014 23 C 7.478001 3.588646 1.339947 4.991937 4.853659 24 C 3.981699 7.640254 11.095600 5.128272 6.697442 25 C 7.005216 4.997002 6.176444 4.080544 2.086461 26 C 4.699992 8.730031 12.400424 6.496554 7.835777 27 C 4.972614 8.056327 11.023071 4.851939 6.793319 28 C 6.075163 10.004893 13.501650 7.426076 8.880742 29 C 6.290238 9.420931 12.243227 6.033501 7.972893 30 C 6.757033 10.314111 13.429507 7.226255 8.940825 31 C 8.190691 11.712834 14.694331 8.464961 10.202547 32 H 2.790785 2.391005 6.066230 3.303858 4.042986 33 H 3.264082 3.868344 7.410910 2.535593 2.078889 34 H 3.212070 2.281873 6.429768 3.349666 2.061072 35 H 4.399582 4.973784 6.907316 2.505351 5.189763 36 H 4.821312 3.961571 5.431854 3.115359 5.133775 37 H 3.896085 4.682038 7.063925 3.834467 5.915788 38 H 5.156077 4.538085 6.324707 0.973336 2.546800 39 H 6.416605 4.489221 4.495009 2.347170 3.911144 40 H 6.951014 2.580442 2.607900 5.832198 4.986050 41 H 8.323919 5.190474 2.589805 4.773584 5.425950 42 H 5.672866 2.965170 5.832639 4.872176 2.128782 43 H 2.451889 6.815557 11.087265 6.078725 6.625167 44 H 7.961422 5.996438 6.595476 4.684080 3.127178 45 H 4.426043 8.703090 12.638397 6.986304 8.062621 46 H 4.902925 7.432231 10.096102 3.924684 6.125376 47 H 6.776851 10.866817 14.498434 8.465787 9.791882 48 H 7.116262 9.899080 12.362222 6.201900 8.291358 6 7 8 9 10 6 N 0.000000 7 N 5.224586 0.000000 8 N 7.048837 2.254053 0.000000 9 N 7.604714 10.948069 13.039774 0.000000 10 C 3.212514 2.970325 4.412094 10.363332 0.000000 11 C 2.487601 4.469466 5.834672 10.035471 1.555697 12 C 3.589264 2.427250 3.601519 10.447445 1.547697 13 C 4.647510 3.295449 4.151572 11.786861 1.531805 14 C 2.990168 5.402350 6.896331 10.048059 2.546316 15 C 1.295846 4.945223 6.475205 8.859201 2.534068 16 C 5.514291 4.082809 4.242390 12.900372 2.561821 17 C 5.450171 3.622372 4.528053 12.149677 2.550989 18 C 1.380518 6.095930 7.849894 6.853533 4.403999 19 C 6.839677 4.973616 4.702481 14.190364 3.854752 20 C 6.787265 4.591307 4.962943 13.500095 3.842112 21 C 6.100250 2.198839 1.322341 12.506299 3.526206 22 C 2.315472 6.489145 7.943311 7.753938 4.758653 23 C 7.361005 5.160485 5.024007 14.435598 4.321014 24 C 2.460011 6.872058 8.788449 5.378644 5.525366 25 C 6.531839 1.322062 1.355389 12.100861 4.072933 26 C 3.739987 8.065285 9.894106 4.822454 6.812998 27 C 2.839659 6.700958 8.798699 4.823950 5.587597 28 C 4.877648 8.957745 10.875441 3.500221 7.918431 29 C 4.224132 7.747293 9.885925 3.500732 6.888079 30 C 5.070019 8.814774 10.871010 2.586726 7.950038 31 C 6.473853 9.974091 12.056171 1.148864 9.279924 32 H 3.328291 4.934875 5.914481 10.930689 2.141127 33 H 3.032386 2.720148 4.205107 9.475974 2.159135 34 H 3.993721 3.302243 3.914637 11.054195 2.200470 35 H 2.746968 5.335066 7.092922 9.254450 2.808869 36 H 4.029956 5.490436 6.787592 11.008806 2.767822 37 H 3.213896 6.408839 7.849304 10.071617 3.494166 38 H 3.795876 2.055523 4.153833 9.727113 1.936697 39 H 5.211983 3.579874 4.910400 11.435297 2.723647 40 H 7.582732 5.776787 5.183546 15.040988 4.715456 41 H 7.523664 5.206589 5.608380 13.899705 4.717703 42 H 6.399426 3.226225 2.154565 13.062414 3.916051 43 H 3.358243 7.318921 8.669900 7.718022 5.769000 44 H 7.265484 2.101872 2.150596 12.350387 4.911285 45 H 4.093398 8.453319 10.123522 5.627295 7.097755 46 H 2.465409 5.941055 8.100352 5.644245 4.804807 47 H 5.843017 9.912361 11.767517 3.480502 8.899430 48 H 4.859175 7.899410 10.101243 3.480853 7.223095 11 12 13 14 15 11 C 0.000000 12 C 2.543508 0.000000 13 C 2.520995 2.530169 0.000000 14 C 1.530743 3.901719 3.061279 0.000000 15 C 1.507394 2.887895 3.860906 2.489330 0.000000 16 C 3.168024 3.064768 1.393497 3.845015 4.493303 17 C 3.547222 3.661338 1.395460 3.582347 4.887847 18 C 3.670644 4.421465 5.879422 4.268596 2.216299 19 C 4.441620 4.372747 2.449506 4.858351 5.828449 20 C 4.721725 4.816798 2.436655 4.642931 6.143790 21 C 4.798182 2.528262 3.431030 6.003414 5.392477 22 C 3.914211 4.501819 6.160288 4.777506 2.434864 23 C 5.056598 5.074884 2.789210 5.164527 6.511956 24 C 4.938924 5.568742 7.018343 5.309212 3.584807 25 C 5.598517 3.473292 4.011569 6.515642 6.179109 26 C 6.159476 6.711419 8.315181 6.569481 4.720792 27 C 5.221397 5.823341 7.023180 5.355440 4.125295 28 C 7.353698 7.851030 9.420047 7.641899 5.971379 29 C 6.584652 7.104333 8.296958 6.622251 5.511022 30 C 7.535345 8.021551 9.411428 7.663917 6.300485 31 C 8.918940 9.359357 10.719723 8.975281 7.720454 32 H 1.095121 2.808470 2.642033 2.159858 2.117419 33 H 2.859034 1.092783 3.454921 4.187309 2.640715 34 H 2.721609 1.089931 2.897544 4.204011 3.030532 35 H 2.159674 4.169374 3.512839 1.090448 2.735024 36 H 2.170107 4.239632 2.692240 1.092363 3.443184 37 H 2.162453 4.697549 4.010745 1.092029 2.723072 38 H 3.226742 2.447778 2.689118 3.764091 3.747980 39 H 3.732242 3.917010 2.133008 3.573108 4.906652 40 H 5.160322 5.044452 3.426019 5.651218 6.479118 41 H 5.602510 5.736432 3.423530 5.338415 6.998137 42 H 4.941769 2.861253 3.750618 6.230325 5.526806 43 H 4.949120 5.359308 7.156738 5.826526 3.494472 44 H 6.458207 4.456353 4.799238 7.242881 7.037085 45 H 6.335878 6.879784 8.581712 6.867114 4.840701 46 H 4.574533 5.216838 6.171970 4.608632 3.723465 47 H 8.291913 8.758040 10.407894 8.612732 6.867201 48 H 7.055477 7.543455 8.548576 6.960049 6.148411 16 17 18 19 20 16 C 0.000000 17 C 2.373094 0.000000 18 C 6.632901 6.767012 0.000000 19 C 1.383834 2.789407 7.990268 0.000000 20 C 2.755849 1.392026 8.106247 2.427811 0.000000 21 C 3.400633 4.186642 6.866312 4.128302 4.806510 22 C 6.649679 7.245616 1.368316 8.005191 8.519644 23 C 2.362505 2.386245 8.616424 1.386724 1.385422 24 C 7.909214 7.744992 1.475060 9.256561 9.116092 25 C 4.533929 4.157179 7.381277 5.131347 4.790007 26 C 9.123646 9.105329 2.508331 10.485386 10.472526 27 C 8.097348 7.514876 2.483841 9.393390 8.886996 28 C 10.319229 10.099137 3.779041 11.672359 11.477718 29 C 9.420485 8.685909 3.763267 10.698208 10.045404 30 C 10.451820 9.911587 4.266831 11.768684 11.284312 31 C 11.805563 11.136961 5.704676 13.106974 12.498330 32 H 2.765829 3.843740 4.315302 3.984851 4.808284 33 H 4.122907 4.470974 3.655367 5.449154 5.722668 34 H 2.941994 4.210497 4.675823 4.230189 5.210437 35 H 4.556099 3.776746 4.067020 5.573180 4.937146 36 H 3.387366 2.955440 5.333928 4.162515 3.801724 37 H 4.577797 4.587551 4.290560 5.535153 5.538896 38 H 3.964931 2.856977 4.913553 5.015815 4.171010 39 H 3.354536 1.083655 6.546163 3.873020 2.148844 40 H 2.153663 3.872017 8.654979 1.082655 3.413032 41 H 3.838871 2.167469 8.869467 3.400131 1.083191 42 H 3.332449 4.693323 7.091263 3.994741 5.204400 43 H 7.564916 8.280485 2.213370 8.911870 9.542897 44 H 5.408581 4.677262 8.122296 5.878498 5.193621 45 H 9.247041 9.497175 2.735780 10.612265 10.839347 46 H 7.328440 6.549695 2.671907 8.579387 7.910610 47 H 11.255358 11.132589 4.655712 12.617513 12.509952 48 H 9.760024 8.769930 4.633408 10.981938 10.094399 21 22 23 24 25 21 C 0.000000 22 C 6.832552 0.000000 23 C 4.757249 8.824219 0.000000 24 C 7.930690 2.537222 9.767507 0.000000 25 C 2.090773 7.697330 5.220565 8.159225 0.000000 26 C 9.010155 3.023549 11.071086 1.401223 9.319366 27 C 8.100746 3.767105 9.712624 1.400753 7.982152 28 C 10.086656 4.405491 12.173356 2.421826 10.193446 29 C 9.280797 4.948594 10.947098 2.421691 8.982561 30 C 10.208299 5.204293 12.116849 2.791918 10.039746 31 C 11.470471 6.618014 13.393584 4.229780 11.158400 32 H 4.770995 4.231466 4.836540 5.696871 5.925713 33 H 3.246683 3.812804 6.102482 4.687566 3.887982 34 H 2.643426 4.438755 5.188943 5.966994 4.134338 35 H 6.320289 4.867111 5.699586 4.856953 6.509595 36 H 5.985463 5.799232 4.305703 6.371668 6.460782 37 H 6.875950 4.680712 5.931731 5.329332 7.535757 38 H 3.771160 5.617265 5.061875 5.617716 3.252435 39 H 4.682154 7.215277 3.372760 7.352891 4.242647 40 H 4.579722 8.521774 2.162815 9.985188 5.829029 41 H 5.643898 9.387496 2.141177 9.780894 5.305434 42 H 1.081179 6.856588 4.880952 8.269934 3.151688 43 H 7.551508 1.079868 9.794511 2.942214 8.482333 44 H 3.134986 8.546988 5.754767 8.771604 1.080450 45 H 9.151613 2.727598 11.316409 2.161796 9.682499 46 H 7.459400 4.030347 8.801382 2.146220 7.225982 47 H 10.958978 5.069780 13.168208 3.406366 11.127472 48 H 9.613202 5.890953 11.098937 3.406493 9.090821 26 27 28 29 30 26 C 0.000000 27 C 2.416410 0.000000 28 C 1.385710 2.791317 0.000000 29 C 2.790474 1.386779 2.428158 0.000000 30 C 2.407528 2.408028 1.400185 1.399140 0.000000 31 C 3.721543 3.722676 2.455470 2.455475 1.437862 32 H 6.806853 6.149345 8.076192 7.528300 8.390577 33 H 5.784399 4.970111 6.884049 6.213513 7.067754 34 H 6.995427 6.437008 8.228037 7.757799 8.563176 35 H 6.180330 4.649783 7.118965 5.833058 6.969374 36 H 7.650756 6.339174 8.706280 7.574000 8.672002 37 H 6.464870 5.525296 7.556355 6.765957 7.686705 38 H 6.953878 5.264033 7.816115 6.352894 7.553911 39 H 8.743144 6.943687 9.628977 8.022740 9.308390 40 H 11.155848 10.228752 12.391235 11.560446 12.575850 41 H 11.161940 9.421293 12.093409 10.500656 11.792323 42 H 9.280130 8.600899 10.436387 9.835860 10.688057 43 H 2.916782 4.305262 4.248093 5.303710 5.278773 44 H 9.938028 8.450947 10.711145 9.342333 10.437834 45 H 1.084563 3.403864 2.134040 3.874914 3.386270 46 H 3.394087 1.083582 3.874812 2.149071 3.394970 47 H 2.149452 3.875392 1.084110 3.408713 2.156474 48 H 3.874650 2.150666 3.408606 1.084207 2.155028 31 32 33 34 35 31 C 0.000000 32 H 9.799493 0.000000 33 H 8.393266 3.331188 0.000000 34 H 9.941789 2.564220 1.782800 0.000000 35 H 8.217452 3.061716 4.263673 4.697446 0.000000 36 H 9.955640 2.504218 4.745660 4.523665 1.777707 37 H 8.998591 2.488925 4.907949 4.832406 1.774792 38 H 8.734074 4.038598 2.563242 3.505307 3.447375 39 H 10.465047 4.297040 4.512895 4.670350 3.443769 40 H 13.940649 4.520569 6.127616 4.696638 6.460011 41 H 12.942215 5.782158 6.577521 6.218070 5.488088 42 H 11.997014 4.679167 3.638092 2.535570 6.706028 43 H 6.620898 5.167917 4.627694 5.200396 5.929751 44 H 11.468289 6.865922 4.777345 5.186088 7.123898 45 H 4.587342 6.828873 5.986779 6.997607 6.639090 46 H 4.601622 5.586700 4.470012 5.939068 3.803917 47 H 2.673526 8.952831 7.777506 9.067238 8.135520 48 H 2.673042 8.063647 6.701561 8.299533 6.058800 36 37 38 39 40 36 H 0.000000 37 H 1.774221 0.000000 38 H 3.960479 4.799273 0.000000 39 H 3.087207 4.627594 2.395568 0.000000 40 H 4.983650 6.205526 5.991112 4.955610 0.000000 41 H 4.457112 6.227392 4.731021 2.502843 4.297048 42 H 6.206657 6.992278 4.581967 5.346238 4.208931 43 H 6.843972 5.658386 6.595034 8.270078 9.362252 44 H 7.147244 8.296878 3.770039 4.604700 6.604721 45 H 7.954414 6.669441 7.472921 9.247171 11.194880 46 H 5.517950 4.929384 4.346328 5.921915 9.466299 47 H 9.688758 8.464776 8.849291 10.688553 13.299315 48 H 7.826137 7.185875 6.447508 8.001514 11.900736 41 42 43 44 45 41 H 0.000000 42 H 6.127864 0.000000 43 H 10.429641 7.507166 0.000000 44 H 5.509741 4.167955 9.335168 0.000000 45 H 11.600452 9.299930 2.266398 10.380305 0.000000 46 H 8.399108 8.026108 4.774242 7.663740 4.294822 47 H 13.146693 11.262195 4.704433 11.655317 2.461867 48 H 10.444958 10.258426 6.323865 9.336521 4.959058 46 47 48 46 H 0.000000 47 H 4.958904 0.000000 48 H 2.485694 4.301025 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2894161 0.0617765 0.0598760 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3108.2645173339 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : TetraHydroFuran, Eps= 7.425700 Eps(inf)= 1.974025 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-44069.chk" B after Tr= -0.000429 -0.000142 0.000224 Rot= 1.000000 0.000005 0.000012 0.000010 Ang= 0.00 deg. ExpMin= 1.17D-01 ExpMax= 2.19D+04 ExpMxC= 3.30D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 1009 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 1009 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= 41359107. Iteration 1 A*A^-1 deviation from unit magnitude is 4.88D-15 for 241. Iteration 1 A*A^-1 deviation from orthogonality is 2.89D-15 for 1344 232. Iteration 1 A^-1*A deviation from unit magnitude is 5.33D-15 for 241. Iteration 1 A^-1*A deviation from orthogonality is 3.43D-15 for 3355 2811. Error on total polarization charges = 0.00945 SCF Done: E(RM062X) = -1794.87981432 A.U. after 10 cycles NFock= 10 Conv=0.79D-08 -V/T= 2.0070 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000019668 -0.000012717 -0.000005941 2 9 -0.000000102 -0.000003401 -0.000000708 3 9 -0.000001944 0.000001163 -0.000000144 4 8 0.000001750 0.000003761 0.000000669 5 7 0.000010871 0.000011608 0.000016922 6 7 -0.000001625 -0.000003657 0.000004257 7 7 -0.000003648 -0.000001765 0.000002693 8 7 -0.000001715 -0.000000620 0.000003357 9 7 0.020417244 0.005861326 -0.009557467 10 6 0.000003564 -0.000003742 -0.000003675 11 6 0.000003087 -0.000001108 -0.000001660 12 6 0.000000935 -0.000009000 -0.000003452 13 6 -0.000002865 0.000012539 0.000005952 14 6 0.000004011 0.000001323 -0.000001418 15 6 -0.000013670 -0.000011415 0.000018418 16 6 -0.000000122 0.000003495 0.000000948 17 6 0.000001212 -0.000007119 -0.000000719 18 6 -0.000005596 -0.000010277 0.000021824 19 6 -0.000000335 -0.000000751 -0.000000204 20 6 -0.000000983 0.000002012 0.000000663 21 6 -0.000004434 -0.000008717 -0.000003276 22 6 0.000004083 0.000013987 -0.000015544 23 6 0.000001405 0.000000689 0.000000379 24 6 0.000056367 0.000016656 -0.000028310 25 6 -0.000001476 -0.000000487 0.000004429 26 6 -0.000093521 -0.000023403 -0.000001657 27 6 -0.000059808 -0.000017525 0.000068002 28 6 0.000007025 0.000079156 -0.000239159 29 6 0.000211573 -0.000013268 0.000138574 30 6 -0.000510727 -0.000144667 0.000234051 31 6 -0.019979495 -0.005730815 0.009350966 32 1 -0.000009693 0.000000964 -0.000008807 33 1 -0.000000639 0.000000200 -0.000000739 34 1 0.000004895 -0.000003844 0.000001381 35 1 -0.000002455 0.000003245 -0.000003296 36 1 -0.000001081 -0.000001594 -0.000001766 37 1 0.000002912 0.000001589 -0.000004008 38 1 -0.000005205 -0.000001390 -0.000001950 39 1 -0.000000342 0.000003608 0.000001051 40 1 0.000000124 -0.000001155 -0.000000165 41 1 -0.000000618 0.000002807 0.000000561 42 1 0.000002388 -0.000000791 0.000004917 43 1 0.000000257 -0.000002804 -0.000004817 44 1 -0.000000474 0.000001125 0.000005845 45 1 -0.000010222 -0.000007781 0.000003312 46 1 -0.000007785 -0.000001305 0.000004954 47 1 0.000005927 -0.000001459 0.000000984 48 1 0.000000619 0.000005323 -0.000006227 ------------------------------------------------------------------- Cartesian Forces: Max 0.020417244 RMS 0.002716357 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.023292423 RMS 0.001445009 Search for a local minimum. Step number 194 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 63 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Use linear search instead of GDIIS. Skip linear search -- no minimum in search direction. Steepest descent instead of Quadratic search. Steepest descent step scaled to max of 0.05000. Iteration 1 RMS(Cart)= 0.00313724 RMS(Int)= 0.00000013 Iteration 2 RMS(Cart)= 0.00000037 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29788 -0.00001 0.00000 -0.00003 -0.00003 3.29785 R2 3.24211 0.00002 0.00000 0.00005 0.00005 3.24216 R3 2.55464 -0.00000 0.00000 -0.00000 -0.00000 2.55464 R4 2.53213 0.00000 0.00000 0.00000 0.00000 2.53214 R5 2.65868 0.00000 0.00000 0.00000 0.00000 2.65869 R6 1.83934 -0.00000 0.00000 -0.00000 -0.00000 1.83934 R7 2.54914 -0.00000 0.00000 -0.00000 -0.00000 2.54914 R8 2.74124 0.00000 0.00000 0.00001 0.00001 2.74125 R9 2.53556 -0.00000 0.00000 -0.00000 -0.00000 2.53556 R10 2.44879 0.00001 0.00000 0.00003 0.00003 2.44882 R11 2.60880 0.00001 0.00000 0.00002 0.00002 2.60882 R12 2.49834 0.00000 0.00000 0.00000 0.00000 2.49834 R13 2.49886 0.00000 0.00000 0.00000 0.00000 2.49886 R14 2.56131 -0.00000 0.00000 -0.00000 -0.00000 2.56131 R15 2.17104 0.02329 0.00000 0.05000 0.05000 2.22104 R16 2.93984 0.00000 0.00000 0.00000 0.00000 2.93984 R17 2.92472 -0.00000 0.00000 -0.00000 -0.00000 2.92472 R18 2.89469 0.00000 0.00000 0.00000 0.00000 2.89469 R19 2.89268 -0.00000 0.00000 -0.00000 -0.00000 2.89268 R20 2.84856 0.00000 0.00000 0.00001 0.00001 2.84857 R21 2.06948 0.00000 0.00000 0.00000 0.00000 2.06948 R22 2.06506 -0.00000 0.00000 -0.00000 -0.00000 2.06506 R23 2.05967 -0.00000 0.00000 -0.00000 -0.00000 2.05967 R24 2.63333 0.00000 0.00000 0.00000 0.00000 2.63333 R25 2.63704 -0.00000 0.00000 -0.00000 -0.00000 2.63704 R26 2.06065 -0.00000 0.00000 -0.00000 -0.00000 2.06065 R27 2.06427 0.00000 0.00000 0.00000 0.00000 2.06427 R28 2.06364 0.00000 0.00000 0.00000 0.00000 2.06364 R29 2.61507 0.00000 0.00000 0.00000 0.00000 2.61507 R30 2.63055 0.00000 0.00000 0.00000 0.00000 2.63055 R31 2.04781 0.00000 0.00000 0.00000 0.00000 2.04781 R32 2.58574 -0.00001 0.00000 -0.00002 -0.00002 2.58573 R33 2.78746 0.00004 0.00000 0.00010 0.00010 2.78755 R34 2.62053 -0.00000 0.00000 -0.00000 -0.00000 2.62053 R35 2.04592 0.00000 0.00000 0.00000 0.00000 2.04592 R36 2.61807 -0.00000 0.00000 -0.00000 -0.00000 2.61807 R37 2.04693 0.00000 0.00000 0.00000 0.00000 2.04693 R38 2.04313 -0.00000 0.00000 -0.00000 -0.00000 2.04313 R39 2.04065 -0.00000 0.00000 -0.00001 -0.00001 2.04065 R40 2.64793 -0.00007 0.00000 -0.00015 -0.00015 2.64777 R41 2.64704 -0.00007 0.00000 -0.00015 -0.00015 2.64689 R42 2.04175 0.00000 0.00000 0.00000 0.00000 2.04175 R43 2.61861 0.00009 0.00000 0.00019 0.00019 2.61880 R44 2.04953 0.00001 0.00000 0.00002 0.00002 2.04954 R45 2.62063 0.00009 0.00000 0.00019 0.00019 2.62082 R46 2.04767 0.00000 0.00000 0.00001 0.00001 2.04768 R47 2.64597 -0.00017 0.00000 -0.00037 -0.00037 2.64560 R48 2.04867 0.00001 0.00000 0.00001 0.00001 2.04869 R49 2.64399 -0.00018 0.00000 -0.00038 -0.00038 2.64361 R50 2.04885 0.00001 0.00000 0.00001 0.00001 2.04887 R51 2.71716 0.00050 0.00000 0.00107 0.00107 2.71824 A1 1.56070 -0.00000 0.00000 -0.00001 -0.00001 1.56069 A2 1.87639 -0.00000 0.00000 -0.00000 -0.00000 1.87639 A3 2.09760 0.00000 0.00000 0.00000 0.00000 2.09760 A4 1.91306 -0.00000 0.00000 -0.00000 -0.00000 1.91306 A5 2.26402 -0.00000 0.00000 -0.00000 -0.00000 2.26402 A6 1.95074 0.00001 0.00000 0.00003 0.00003 1.95077 A7 1.79293 0.00000 0.00000 0.00000 0.00000 1.79294 A8 1.79177 -0.00000 0.00000 -0.00000 -0.00000 1.79177 A9 1.87141 0.00000 0.00000 0.00000 0.00000 1.87141 A10 1.90144 0.00000 0.00000 0.00000 0.00000 1.90144 A11 1.92967 -0.00000 0.00000 -0.00000 -0.00000 1.92967 A12 1.92138 -0.00000 0.00000 -0.00000 -0.00000 1.92138 A13 1.91066 0.00000 0.00000 0.00000 0.00000 1.91066 A14 1.92846 0.00000 0.00000 0.00000 0.00000 1.92847 A15 1.94036 -0.00000 0.00000 -0.00000 -0.00000 1.94036 A16 1.94837 0.00000 0.00000 0.00000 0.00000 1.94837 A17 1.85792 -0.00000 0.00000 -0.00000 -0.00000 1.85792 A18 1.92055 0.00000 0.00000 0.00000 0.00000 1.92055 A19 1.91220 -0.00000 0.00000 -0.00000 -0.00000 1.91220 A20 1.88231 -0.00000 0.00000 -0.00000 -0.00000 1.88231 A21 1.92777 0.00000 0.00000 0.00000 0.00000 1.92777 A22 1.89947 0.00000 0.00000 0.00000 0.00000 1.89947 A23 1.87787 -0.00000 0.00000 -0.00000 -0.00000 1.87787 A24 1.89337 -0.00000 0.00000 -0.00000 -0.00000 1.89337 A25 1.95314 -0.00000 0.00000 -0.00000 -0.00000 1.95314 A26 1.91162 -0.00000 0.00000 -0.00000 -0.00000 1.91162 A27 2.13272 0.00000 0.00000 0.00000 0.00000 2.13273 A28 2.11511 -0.00000 0.00000 -0.00000 -0.00000 2.11511 A29 2.03535 -0.00000 0.00000 -0.00000 -0.00000 2.03535 A30 1.91672 -0.00000 0.00000 -0.00000 -0.00000 1.91672 A31 1.92915 0.00000 0.00000 0.00000 0.00000 1.92915 A32 1.91892 -0.00000 0.00000 -0.00000 -0.00000 1.91892 A33 1.90343 -0.00000 0.00000 -0.00000 -0.00000 1.90343 A34 1.89926 0.00000 0.00000 0.00000 0.00000 1.89926 A35 1.89592 -0.00000 0.00000 -0.00000 -0.00000 1.89592 A36 1.98866 -0.00000 0.00000 -0.00001 -0.00001 1.98865 A37 2.11414 0.00000 0.00000 0.00000 0.00000 2.11414 A38 2.18039 0.00000 0.00000 0.00001 0.00001 2.18039 A39 2.07460 0.00000 0.00000 0.00000 0.00000 2.07460 A40 2.04854 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2.10988 A59 2.25184 -0.00001 0.00000 -0.00002 -0.00002 2.25182 A60 2.06681 0.00000 0.00000 0.00000 0.00000 2.06681 A61 2.08225 0.00000 0.00000 0.00000 0.00000 2.08225 A62 2.13413 -0.00000 0.00000 -0.00000 -0.00000 2.13413 A63 2.11848 0.00002 0.00000 0.00004 0.00004 2.11852 A64 2.08474 0.00003 0.00000 0.00007 0.00007 2.08481 A65 2.07996 -0.00005 0.00000 -0.00011 -0.00011 2.07985 A66 2.00136 -0.00000 0.00000 -0.00000 -0.00000 2.00136 A67 2.12466 0.00000 0.00000 0.00000 0.00000 2.12466 A68 2.15715 -0.00000 0.00000 -0.00000 -0.00000 2.15715 A69 2.10631 -0.00001 0.00000 -0.00001 -0.00001 2.10630 A70 2.09970 -0.00001 0.00000 -0.00002 -0.00002 2.09968 A71 2.07710 0.00001 0.00000 0.00003 0.00003 2.07714 A72 2.10536 -0.00001 0.00000 -0.00001 -0.00001 2.10535 A73 2.07630 -0.00001 0.00000 -0.00001 -0.00001 2.07628 A74 2.10152 0.00001 0.00000 0.00003 0.00003 2.10155 A75 2.08704 0.00005 0.00000 0.00011 0.00011 2.08715 A76 2.10302 -0.00003 0.00000 -0.00005 -0.00005 2.10297 A77 2.09311 -0.00003 0.00000 -0.00006 -0.00006 2.09305 A78 2.08773 0.00005 0.00000 0.00011 0.00011 2.08784 A79 2.10331 -0.00003 0.00000 -0.00005 -0.00005 2.10325 A80 2.09215 -0.00003 0.00000 -0.00006 -0.00006 2.09209 A81 2.09994 -0.00004 0.00000 -0.00009 -0.00009 2.09985 A82 2.09098 0.00002 0.00000 0.00005 0.00005 2.09103 A83 2.09226 0.00002 0.00000 0.00004 0.00004 2.09230 A84 3.14138 0.00000 0.00000 0.00000 0.00000 3.14138 A85 3.14154 0.00000 0.00000 0.00000 0.00000 3.14155 D1 0.00634 0.00000 0.00000 0.00000 0.00000 0.00634 D2 -3.13703 0.00000 0.00000 0.00000 0.00000 -3.13703 D3 -0.00627 -0.00000 0.00000 -0.00000 -0.00000 -0.00627 D4 3.12703 -0.00000 0.00000 -0.00000 -0.00000 3.12703 D5 -2.89460 -0.00000 0.00000 -0.00001 -0.00001 -2.89461 D6 -0.81564 -0.00000 0.00000 -0.00001 -0.00001 -0.81565 D7 1.30679 -0.00000 0.00000 -0.00001 -0.00001 1.30678 D8 3.02926 -0.00000 0.00000 -0.00001 -0.00001 3.02925 D9 0.01428 0.00000 0.00000 0.00000 0.00000 0.01428 D10 -1.02113 0.00000 0.00000 0.00001 0.00001 -1.02112 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1.25951 D48 -3.04152 0.00000 0.00000 0.00001 0.00001 -3.04151 D49 0.10163 0.00001 0.00000 0.00001 0.00001 0.10164 D50 1.18376 0.00000 0.00000 0.00001 0.00001 1.18376 D51 -1.95628 0.00000 0.00000 0.00001 0.00001 -1.95627 D52 -0.93511 0.00000 0.00000 0.00001 0.00001 -0.93510 D53 2.20803 0.00001 0.00000 0.00001 0.00001 2.20804 D54 1.10734 -0.00000 0.00000 -0.00000 -0.00000 1.10734 D55 -0.99356 -0.00000 0.00000 -0.00000 -0.00000 -0.99356 D56 -3.08654 -0.00000 0.00000 -0.00000 -0.00000 -3.08654 D57 -1.06041 -0.00000 0.00000 -0.00000 -0.00000 -1.06041 D58 3.12188 -0.00000 0.00000 -0.00000 -0.00000 3.12187 D59 1.02890 -0.00000 0.00000 -0.00001 -0.00001 1.02889 D60 -3.12712 -0.00000 0.00000 -0.00000 -0.00000 -3.12712 D61 1.05517 -0.00000 0.00000 -0.00001 -0.00001 1.05516 D62 -1.03782 -0.00000 0.00000 -0.00001 -0.00001 -1.03782 D63 1.85922 0.00000 0.00000 0.00001 0.00001 1.85923 D64 -1.28436 0.00001 0.00000 0.00001 0.00001 -1.28435 D65 -2.26085 0.00000 0.00000 0.00001 0.00001 -2.26084 D66 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0.00000 0.00000 -0.00738 D85 0.00530 0.00000 0.00000 0.00000 0.00000 0.00531 D86 -3.12712 0.00000 0.00000 0.00000 0.00000 -3.12712 D87 3.13929 -0.00000 0.00000 -0.00000 -0.00000 3.13929 D88 0.00686 -0.00000 0.00000 -0.00000 -0.00000 0.00686 D89 -2.96422 0.00001 0.00000 0.00003 0.00003 -2.96419 D90 0.17747 0.00001 0.00000 0.00003 0.00003 0.17749 D91 0.18527 0.00001 0.00000 0.00003 0.00003 0.18530 D92 -2.95623 0.00001 0.00000 0.00003 0.00003 -2.95620 D93 3.14090 -0.00000 0.00000 -0.00000 -0.00000 3.14090 D94 -0.00130 0.00000 0.00000 0.00000 0.00000 -0.00130 D95 -0.00252 0.00000 0.00000 0.00000 0.00000 -0.00252 D96 3.13846 0.00000 0.00000 0.00000 0.00000 3.13846 D97 3.14016 -0.00000 0.00000 -0.00000 -0.00000 3.14016 D98 -0.00081 -0.00000 0.00000 -0.00000 -0.00000 -0.00081 D99 -0.00172 -0.00000 0.00000 -0.00000 -0.00000 -0.00172 D100 3.14049 -0.00000 0.00000 -0.00000 -0.00000 3.14048 D101 -3.13358 0.00000 0.00000 0.00000 0.00000 -3.13358 D102 0.02090 0.00000 0.00000 0.00000 0.00000 0.02090 D103 0.00793 0.00000 0.00000 0.00000 0.00000 0.00793 D104 -3.12078 0.00000 0.00000 0.00000 0.00000 -3.12078 D105 3.13517 -0.00000 0.00000 -0.00000 -0.00000 3.13517 D106 -0.00373 -0.00000 0.00000 -0.00000 -0.00000 -0.00373 D107 -0.00633 -0.00000 0.00000 -0.00000 -0.00000 -0.00633 D108 3.13795 -0.00000 0.00000 -0.00000 -0.00000 3.13795 D109 -0.00424 -0.00000 0.00000 -0.00000 -0.00000 -0.00424 D110 -3.13944 0.00000 0.00000 0.00000 0.00000 -3.13944 D111 3.12463 -0.00000 0.00000 -0.00000 -0.00000 3.12463 D112 -0.01057 -0.00000 0.00000 -0.00000 -0.00000 -0.01057 D113 0.00109 0.00000 0.00000 0.00000 0.00000 0.00109 D114 -3.13893 0.00000 0.00000 0.00000 0.00000 -3.13893 D115 3.13995 -0.00000 0.00000 -0.00000 -0.00000 3.13995 D116 -0.00006 -0.00000 0.00000 -0.00000 -0.00000 -0.00007 D117 -0.00111 -0.00000 0.00000 -0.00000 -0.00000 -0.00111 D118 -3.13966 0.00000 0.00000 0.00000 0.00000 -3.13966 D119 3.13412 -0.00000 0.00000 -0.00000 -0.00000 3.13412 D120 -0.00442 -0.00000 0.00000 -0.00000 -0.00000 -0.00442 D121 0.00268 0.00000 0.00000 0.00000 0.00000 0.00268 D122 3.14122 -0.00000 0.00000 -0.00000 -0.00000 3.14122 D123 -3.14048 0.00000 0.00000 0.00000 0.00000 -3.14048 D124 -0.00194 -0.00000 0.00000 -0.00000 -0.00000 -0.00194 Item Value Threshold Converged? Maximum Force 0.023292 0.000002 NO RMS Force 0.001445 0.000001 NO Maximum Displacement 0.044399 0.000006 NO RMS Displacement 0.003137 0.000004 NO Predicted change in Energy=-7.324188D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.754147 -1.551783 2.613057 2 9 0 -3.555712 -0.922378 1.741235 3 9 0 -6.939585 -0.985601 -1.489749 4 8 0 -0.784210 0.306272 -1.222750 5 7 0 -2.201867 2.003500 0.786104 6 7 0 1.568187 -1.038926 0.239342 7 7 0 -1.992339 2.743077 -0.322399 8 7 0 -3.827139 3.466174 0.769108 9 7 0 8.709742 0.784839 -1.738717 10 6 0 -1.506750 -0.180147 -0.117877 11 6 0 -0.868084 -1.539410 0.287959 12 6 0 -1.386380 0.832403 1.046434 13 6 0 -2.976748 -0.397447 -0.489785 14 6 0 -0.781039 -2.488884 -0.909577 15 6 0 0.497251 -1.351618 0.898566 16 6 0 -3.935056 -0.763066 0.453510 17 6 0 -3.421031 -0.238240 -1.803016 18 6 0 2.667148 -0.933356 1.068199 19 6 0 -5.270599 -0.966770 0.153799 20 6 0 -4.752903 -0.433690 -2.157494 21 6 0 -3.304833 2.437323 1.415058 22 6 0 2.412844 -1.173672 2.391015 23 6 0 -5.652924 -0.794660 -1.168021 24 6 0 3.971959 -0.574721 0.481005 25 6 0 -2.990747 3.609007 -0.287833 26 6 0 5.155175 -0.657188 1.226925 27 6 0 4.032737 -0.142214 -0.849836 28 6 0 6.372082 -0.307589 0.663553 29 6 0 5.245462 0.208328 -1.424161 30 6 0 6.418561 0.127460 -0.666314 31 6 0 7.679409 0.489243 -1.256615 32 1 0 -1.521109 -1.972828 1.052811 33 1 0 -0.341589 1.141594 1.130023 34 1 0 -1.716621 0.404777 1.993019 35 1 0 -0.119920 -2.068049 -1.667796 36 1 0 -1.769852 -2.646469 -1.346241 37 1 0 -0.382389 -3.454427 -0.591248 38 1 0 -1.022384 1.242819 -1.339086 39 1 0 -2.695153 0.037564 -2.558888 40 1 0 -5.980974 -1.246218 0.921535 41 1 0 -5.095047 -0.311104 -3.177893 42 1 0 -3.673716 1.982553 2.323935 43 1 0 3.091528 -1.142644 3.230379 44 1 0 -3.111901 4.367307 -1.047883 45 1 0 5.131967 -1.008122 2.252889 46 1 0 3.116111 -0.082939 -1.424675 47 1 0 7.285957 -0.374478 1.242921 48 1 0 5.289932 0.545215 -2.453748 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.441971 0.000000 3 F 8.737682 4.679087 0.000000 4 O 4.531261 4.239813 6.295146 0.000000 5 N 4.971499 3.362430 6.046504 2.987612 0.000000 6 N 2.561290 5.340750 8.681865 3.079130 4.875305 7 N 5.882678 4.487570 6.304046 2.865000 1.348946 8 N 7.040470 4.503121 5.882861 4.817873 2.186599 9 N 9.364253 12.863360 15.751123 9.519998 11.266013 10 C 3.801452 2.864516 5.660962 1.406916 2.463469 11 C 2.835113 3.117064 6.350597 2.386591 3.818289 12 C 3.566582 2.875415 6.369887 2.405955 1.450606 13 C 4.987955 2.363938 4.129157 2.416543 2.827168 14 C 3.955238 4.144823 6.365858 2.812647 5.007554 15 C 1.745148 4.161832 7.819498 2.981732 4.307516 16 C 5.222484 1.351857 3.585105 3.725743 3.281531 17 C 6.217652 3.612187 3.610666 2.754274 3.635285 18 C 2.535471 6.259160 9.941587 4.324002 5.693154 19 C 6.533587 2.337255 2.342460 4.862429 4.317341 20 C 7.371288 4.107575 2.352035 4.143889 4.594829 21 C 5.815796 3.384808 5.776308 4.225275 1.341760 22 C 1.715676 6.009078 10.127370 5.046849 5.828011 23 C 7.477991 3.588646 1.339949 4.991936 4.853669 24 C 3.981785 7.640346 11.095697 5.128360 6.697494 25 C 7.005223 4.996975 6.176435 4.080556 2.086463 26 C 4.700076 8.730086 12.400460 6.496573 7.835793 27 C 4.972692 8.056480 11.023278 4.852132 6.793429 28 C 6.075342 10.005022 13.501736 7.426135 8.880807 29 C 6.290392 9.421194 12.243575 6.033830 7.973118 30 C 6.757198 10.314290 13.429707 7.226445 8.940963 31 C 8.191423 11.713571 14.695051 8.465665 10.203200 32 H 2.790777 2.391021 6.066227 3.303860 4.042987 33 H 3.264093 3.868352 7.410919 2.535590 2.078892 34 H 3.212050 2.281884 6.429789 3.349667 2.061073 35 H 4.399571 4.973804 6.907332 2.505344 5.189763 36 H 4.821302 3.961603 5.431871 3.115352 5.133784 37 H 3.896067 4.682065 7.063939 3.834464 5.915789 38 H 5.156093 4.538084 6.324700 0.973335 2.546811 39 H 6.416596 4.489221 4.495011 2.347162 3.911164 40 H 6.951005 2.580441 2.607901 5.832199 4.986047 41 H 8.323908 5.190474 2.589806 4.773578 5.425970 42 H 5.672838 2.965146 5.832669 4.872180 2.128780 43 H 2.451904 6.815561 11.087268 6.078739 6.625159 44 H 7.961434 5.996409 6.595456 4.684093 3.127180 45 H 4.426127 8.703156 12.638442 6.986333 8.062657 46 H 4.903025 7.432420 10.096339 3.924890 6.125492 47 H 6.777010 10.866937 14.498518 8.465847 9.791949 48 H 7.116408 9.899350 12.362596 6.202230 8.291579 6 7 8 9 10 6 N 0.000000 7 N 5.224599 0.000000 8 N 7.048838 2.254052 0.000000 9 N 7.631556 10.971562 13.063389 0.000000 10 C 3.212529 2.970330 4.412098 10.389178 0.000000 11 C 2.487622 4.469471 5.834671 10.062022 1.555697 12 C 3.589252 2.427254 3.601523 10.473347 1.547697 13 C 4.647531 3.295446 4.151572 11.812352 1.531806 14 C 2.990194 5.402355 6.896335 10.073711 2.546314 15 C 1.295861 4.945233 6.475201 8.886209 2.534072 16 C 5.514313 4.082796 4.242372 12.926437 2.561825 17 C 5.450194 3.622380 4.528071 12.174008 2.550988 18 C 1.380530 6.095960 7.849910 6.880691 4.404035 19 C 6.839702 4.973603 4.702465 14.216177 3.854756 20 C 6.787290 4.591311 4.962961 13.524163 3.842113 21 C 6.100240 2.198837 1.322342 12.531041 3.526207 22 C 2.315448 6.489157 7.943308 7.780834 4.758660 23 C 7.361031 5.160479 5.024009 14.460521 4.321017 24 C 2.460083 6.872124 8.788502 5.405752 5.525450 25 C 6.531850 1.322063 1.355388 12.123631 4.072937 26 C 3.739991 8.065306 9.894124 4.848651 6.813025 27 C 2.839790 6.701092 8.798813 4.850145 5.587765 28 C 4.877726 8.957800 10.875502 3.525472 7.918514 29 C 4.224362 7.747553 9.886156 3.525982 6.888371 30 C 5.070188 8.814928 10.871147 2.613753 7.950218 31 C 6.474583 9.974730 12.056796 1.175323 9.280643 32 H 3.328311 4.934877 5.914475 10.957539 2.141126 33 H 3.032362 2.720156 4.205115 9.501765 2.159132 34 H 3.993698 3.302246 3.914639 11.080584 2.200469 35 H 2.746994 5.335070 7.092926 9.279381 2.808865 36 H 4.029984 5.490442 6.787602 11.034029 2.767824 37 H 3.213918 6.408843 7.849306 10.097272 3.494164 38 H 3.795899 2.055538 4.153847 9.751088 1.936697 39 H 5.212004 3.579892 4.910429 11.458740 2.723644 40 H 7.582756 5.776769 5.183520 15.067159 4.715461 41 H 7.523689 5.206598 5.608408 13.922805 4.717703 42 H 6.399407 3.226222 2.154566 13.087769 3.916051 43 H 3.358218 7.318931 8.669892 7.744123 5.769001 44 H 7.265502 2.101873 2.150596 12.371845 4.911289 45 H 4.093391 8.453362 10.123563 5.652265 7.097791 46 H 2.465549 5.941181 8.100470 5.669247 4.804999 47 H 5.843078 9.912424 11.767584 3.501620 8.899508 48 H 4.859385 7.899665 10.101475 3.501969 7.223388 11 12 13 14 15 11 C 0.000000 12 C 2.543504 0.000000 13 C 2.520997 2.530172 0.000000 14 C 1.530742 3.901714 3.061286 0.000000 15 C 1.507397 2.887884 3.860910 2.489334 0.000000 16 C 3.168033 3.064773 1.393498 3.845033 4.493307 17 C 3.547218 3.661345 1.395460 3.582344 4.887851 18 C 3.670686 4.421477 5.879461 4.268637 2.216342 19 C 4.441628 4.372755 2.449507 4.858369 5.828455 20 C 4.721724 4.816807 2.436657 4.642933 6.143795 21 C 4.798177 2.528263 3.431033 6.003414 5.392465 22 C 3.914217 4.501814 6.160294 4.777508 2.434864 23 C 5.056602 5.074894 2.789212 5.164538 6.511961 24 C 4.939019 5.568797 7.018432 5.309306 3.584902 25 C 5.598520 3.473297 4.011565 6.515647 6.179116 26 C 6.159515 6.711438 8.315211 6.569505 4.720838 27 C 5.221569 5.823448 7.023365 5.355639 4.125437 28 C 7.353805 7.851108 9.420131 7.641984 5.971504 29 C 6.584936 7.104550 8.297274 6.622572 5.511261 30 C 7.535535 8.021693 9.411616 7.664116 6.300670 31 C 8.919685 9.360038 10.720444 8.976016 7.721203 32 H 1.095122 2.808472 2.642028 2.159857 2.117421 33 H 2.859029 1.092782 3.454922 4.187297 2.640706 34 H 2.721600 1.089930 2.897551 4.204005 3.030508 35 H 2.159673 4.169363 3.512846 1.090448 2.735030 36 H 2.170110 4.239634 2.692251 1.092364 3.443190 37 H 2.162452 4.697544 4.010751 1.092029 2.723072 38 H 3.226744 2.447782 2.689111 3.764085 3.747997 39 H 3.732233 3.917014 2.133006 3.573094 4.906655 40 H 5.160332 5.044459 3.426020 5.651241 6.479123 41 H 5.602506 5.736441 3.423532 5.338412 6.998141 42 H 4.941760 2.861252 3.750625 6.230324 5.526783 43 H 4.949120 5.359299 7.156739 5.826524 3.494466 44 H 6.458211 4.456358 4.799231 7.242886 7.037097 45 H 6.335916 6.879819 8.581750 6.867131 4.840741 46 H 4.574738 5.216958 6.172184 4.608869 3.723630 47 H 8.292009 8.758116 10.407973 8.612804 6.867308 48 H 7.055762 7.543665 8.548904 6.960382 6.148640 16 17 18 19 20 16 C 0.000000 17 C 2.373093 0.000000 18 C 6.632943 6.767051 0.000000 19 C 1.383835 2.789406 7.990311 0.000000 20 C 2.755849 1.392027 8.106289 2.427810 0.000000 21 C 3.400624 4.186662 6.866319 4.128300 4.806532 22 C 6.649688 7.245621 1.368307 8.005201 8.519650 23 C 2.362506 2.386246 8.616467 1.386724 1.385422 24 C 7.909305 7.745080 1.475110 9.256655 9.116183 25 C 4.533909 4.157190 7.381305 5.131326 4.790013 26 C 9.123688 9.105348 2.508335 10.485429 10.472548 27 C 8.097524 7.515080 2.483867 9.393575 8.887205 28 C 10.319334 10.099199 3.779135 11.672463 11.477783 29 C 9.420783 8.686256 3.763376 10.698521 10.045759 30 C 10.452006 9.911781 4.266962 11.768874 11.284508 31 C 11.806295 11.137664 5.705376 13.107706 12.499031 32 H 2.765832 3.843728 4.315349 3.984853 4.808274 33 H 4.122912 4.470975 3.655371 5.449161 5.722672 34 H 2.942006 4.210507 4.675823 4.230205 5.210451 35 H 4.556115 3.776747 4.067055 5.573197 4.937152 36 H 3.387391 2.955436 5.333971 4.162540 3.801726 37 H 4.577815 4.587547 4.290598 5.535173 5.538897 38 H 3.964925 2.856969 4.913594 5.015807 4.171001 39 H 3.354535 1.083655 6.546199 3.873020 2.148844 40 H 2.153664 3.872016 8.655022 1.082655 3.413031 41 H 3.838871 2.167470 8.869507 3.400130 1.083191 42 H 3.332449 4.693346 7.091259 3.994751 5.204429 43 H 7.564917 8.280485 2.213352 8.911871 9.542898 44 H 5.408557 4.677269 8.122329 5.878469 5.193621 45 H 9.247093 9.497203 2.735766 10.612317 10.839378 46 H 7.328649 6.549922 2.671927 8.579606 7.910843 47 H 11.255457 11.132650 4.655779 12.617611 12.510016 48 H 9.760335 8.770298 4.633495 10.982269 10.094779 21 22 23 24 25 21 C 0.000000 22 C 6.832540 0.000000 23 C 4.757262 8.824228 0.000000 24 C 7.930736 2.537267 9.767601 0.000000 25 C 2.090772 7.697340 5.220555 8.159287 0.000000 26 C 9.010168 3.023615 11.071119 1.401142 9.319386 27 C 8.100845 3.767104 9.712825 1.400675 7.982283 28 C 10.086723 4.405655 12.173441 2.421832 10.193499 29 C 9.281008 4.948658 10.947438 2.421700 8.982817 30 C 10.208426 5.204419 12.117045 2.791999 10.039896 31 C 11.471113 6.618701 13.394303 4.230429 11.159019 32 H 4.770988 4.231480 4.836535 5.696970 5.925710 33 H 3.246686 3.812802 6.102488 4.687607 3.887992 34 H 2.643426 4.438736 5.188960 5.967038 4.134341 35 H 6.320288 4.867109 5.699599 4.857041 6.509602 36 H 5.985473 5.799238 4.305718 6.371763 6.460789 37 H 6.875948 4.680712 5.931743 5.329426 7.535761 38 H 3.771170 5.617283 5.061866 5.617797 3.252450 39 H 4.682178 7.215280 3.372761 7.352974 4.242672 40 H 4.579713 8.521785 2.162815 9.985282 5.829000 41 H 5.643927 9.387501 2.141176 9.780983 5.305449 42 H 1.081179 6.856564 4.880977 8.269969 3.151687 43 H 7.551489 1.079865 9.794512 2.942237 8.482339 44 H 3.134986 8.547003 5.754749 8.771671 1.080450 45 H 9.151647 2.727658 11.316451 2.161719 9.682543 46 H 7.459512 4.030356 8.801613 2.146145 7.226105 47 H 10.959046 5.069918 13.168289 3.406347 11.127534 48 H 9.613413 5.891005 11.099300 3.406476 9.091075 26 27 28 29 30 26 C 0.000000 27 C 2.416195 0.000000 28 C 1.385810 2.791097 0.000000 29 C 2.790255 1.386878 2.427754 0.000000 30 C 2.407524 2.408020 1.399990 1.398940 0.000000 31 C 3.722101 3.723228 2.455828 2.455827 1.438430 32 H 6.806908 6.149506 8.076324 7.528566 8.390767 33 H 5.784412 4.970185 6.884120 6.213693 7.067880 34 H 6.995445 6.437091 8.228126 7.757983 8.563302 35 H 6.180337 4.649995 7.119023 5.833401 6.969574 36 H 7.650779 6.339381 8.706361 7.574336 8.672202 37 H 6.464899 5.525483 7.556453 6.766256 7.686902 38 H 6.953897 5.264213 7.816166 6.353212 7.554093 39 H 8.743153 6.943896 9.629019 8.023100 9.308583 40 H 11.155897 10.228930 12.391351 11.560747 12.576038 41 H 11.161955 9.421508 12.093459 10.501024 11.792521 42 H 9.280139 8.600981 10.436459 9.836047 10.688172 43 H 2.916871 4.305217 4.248288 5.303706 5.278876 44 H 9.938050 8.451086 10.711190 9.342601 10.437988 45 H 1.084571 3.403675 2.134156 3.874703 3.386239 46 H 3.393895 1.083585 3.874598 2.149179 3.394931 47 H 2.149515 3.875180 1.084118 3.408315 2.156269 48 H 3.874440 2.150728 3.408208 1.084214 2.154819 31 32 33 34 35 31 C 0.000000 32 H 9.800244 0.000000 33 H 8.393928 3.331194 0.000000 34 H 9.942466 2.564220 1.782799 0.000000 35 H 8.218171 3.061715 4.263653 4.697434 0.000000 36 H 9.956368 2.504219 4.745655 4.523670 1.777708 37 H 8.999324 2.488925 4.907937 4.832398 1.774793 38 H 8.734752 4.038599 2.563245 3.505311 3.447367 39 H 10.465729 4.297025 4.512894 4.670356 3.443760 40 H 13.941386 4.520575 6.127624 4.696655 6.460031 41 H 12.942897 5.782146 6.577524 6.218085 5.488091 42 H 11.997657 4.679158 3.638091 2.535568 6.706024 43 H 6.621543 5.167923 4.627692 5.200372 5.929746 44 H 11.468885 6.865919 4.777355 5.186090 7.123907 45 H 4.587829 6.828929 5.986813 6.997641 6.639091 46 H 4.602100 5.586897 4.470084 5.939175 3.804164 47 H 2.673668 8.952948 7.777576 9.067320 8.135568 48 H 2.673174 8.063918 6.701725 8.299713 6.059155 36 37 38 39 40 36 H 0.000000 37 H 1.774222 0.000000 38 H 3.960470 4.799268 0.000000 39 H 3.087188 4.627579 2.395561 0.000000 40 H 4.983680 6.205551 5.991104 4.955609 0.000000 41 H 4.457107 6.227387 4.731011 2.502844 4.297047 42 H 6.206669 6.992273 4.581975 5.346263 4.208934 43 H 6.843972 5.658381 6.595053 8.270078 9.362253 44 H 7.147249 8.296883 3.770054 4.604724 6.604684 45 H 7.954434 6.669456 7.472955 9.247187 11.194939 46 H 5.518195 4.929607 4.346504 5.922141 9.466514 47 H 9.688828 8.464856 8.849347 10.688597 13.299425 48 H 7.826492 7.186186 6.447826 8.001897 11.901055 41 42 43 44 45 41 H 0.000000 42 H 6.127899 0.000000 43 H 10.429641 7.507132 0.000000 44 H 5.509750 4.167954 9.335181 0.000000 45 H 11.600476 9.299959 2.266490 10.380351 0.000000 46 H 8.399342 8.026212 4.774213 7.663863 4.294661 47 H 13.146744 11.262266 4.704605 11.655374 2.461953 48 H 10.445356 10.258615 6.323856 9.336789 4.958854 46 47 48 46 H 0.000000 47 H 4.958698 0.000000 48 H 2.485773 4.300618 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2892706 0.0617294 0.0598284 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3107.3887343872 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : TetraHydroFuran, Eps= 7.425700 Eps(inf)= 1.974025 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-44069.chk" B after Tr= 0.000428 0.000145 -0.000220 Rot= 1.000000 -0.000006 -0.000012 -0.000010 Ang= -0.00 deg. ExpMin= 1.17D-01 ExpMax= 2.19D+04 ExpMxC= 3.30D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 1009 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 1009 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= 41403675. Iteration 1 A*A^-1 deviation from unit magnitude is 5.55D-15 for 241. Iteration 1 A*A^-1 deviation from orthogonality is 2.33D-15 for 3356 1640. Iteration 1 A^-1*A deviation from unit magnitude is 4.44D-15 for 241. Iteration 1 A^-1*A deviation from orthogonality is 2.17D-15 for 1446 731. Error on total polarization charges = 0.00946 SCF Done: E(RM062X) = -1794.87932461 A.U. after 10 cycles NFock= 10 Conv=0.84D-08 -V/T= 2.0070 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000038733 0.000000696 0.000002566 2 9 0.000002165 -0.000003566 -0.000000238 3 9 0.000002755 0.000001742 0.000001105 4 8 0.000005097 -0.000001991 0.000005570 5 7 0.000013120 0.000008477 0.000017788 6 7 0.000003193 0.000007154 -0.000011947 7 7 -0.000001535 -0.000002172 -0.000000187 8 7 0.000000524 -0.000004496 0.000005629 9 7 -0.035992376 -0.010322677 0.016842336 10 6 0.000001957 0.000003211 -0.000005744 11 6 -0.000000663 -0.000001835 -0.000004038 12 6 -0.000002350 -0.000005197 -0.000004558 13 6 -0.000003757 0.000009011 0.000007563 14 6 0.000008720 -0.000002194 -0.000001981 15 6 0.000018571 -0.000001344 -0.000015982 16 6 -0.000002158 0.000003571 0.000000324 17 6 0.000001502 -0.000006895 -0.000002199 18 6 0.000014012 -0.000000181 -0.000043859 19 6 0.000000872 -0.000000529 0.000000362 20 6 0.000000578 0.000002606 0.000000298 21 6 -0.000008375 -0.000006362 -0.000001571 22 6 -0.000012577 0.000000196 0.000027832 23 6 -0.000002625 0.000000097 -0.000000211 24 6 -0.000100358 -0.000023183 0.000046701 25 6 -0.000000041 -0.000001123 0.000003703 26 6 0.000168614 0.000017586 -0.000007768 27 6 0.000101710 0.000058329 -0.000114379 28 6 -0.000012502 -0.000136551 0.000418522 29 6 -0.000373758 0.000029025 -0.000246229 30 6 0.000899936 0.000257333 -0.000415121 31 6 0.035218858 0.010106106 -0.016482161 32 1 -0.000008211 0.000001144 -0.000008190 33 1 -0.000000040 0.000002596 -0.000000854 34 1 0.000003265 -0.000003575 0.000002188 35 1 -0.000002905 0.000003574 -0.000003952 36 1 0.000000383 0.000000266 0.000000952 37 1 0.000002384 0.000001429 -0.000004762 38 1 -0.000006004 0.000001573 -0.000002261 39 1 -0.000001005 0.000003468 0.000000503 40 1 0.000000299 -0.000001120 -0.000000100 41 1 -0.000000273 0.000002888 0.000000738 42 1 0.000001992 -0.000000668 0.000005112 43 1 0.000001907 -0.000004436 0.000003199 44 1 -0.000000340 0.000000982 0.000005814 45 1 0.000019659 0.000002107 -0.000013167 46 1 0.000013138 0.000005753 -0.000010960 47 1 -0.000009482 -0.000001191 -0.000006914 48 1 -0.000002607 0.000000368 0.000010526 ------------------------------------------------------------------- Cartesian Forces: Max 0.035992376 RMS 0.004788119 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.041057532 RMS 0.002547114 Search for a local minimum. Step number 195 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 63 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Use linear search instead of GDIIS. Skip linear search -- no minimum in search direction. Steepest descent instead of Quadratic search. Steepest descent step scaled to max of 0.05000. Iteration 1 RMS(Cart)= 0.00313875 RMS(Int)= 0.00000014 Iteration 2 RMS(Cart)= 0.00000028 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29785 0.00002 0.00000 0.00002 0.00002 3.29788 R2 3.24216 -0.00004 0.00000 -0.00005 -0.00005 3.24211 R3 2.55464 0.00000 0.00000 0.00000 0.00000 2.55464 R4 2.53214 -0.00000 0.00000 -0.00000 -0.00000 2.53213 R5 2.65869 -0.00000 0.00000 -0.00000 -0.00000 2.65868 R6 1.83934 0.00000 0.00000 0.00000 0.00000 1.83934 R7 2.54914 0.00000 0.00000 0.00000 0.00000 2.54914 R8 2.74125 -0.00000 0.00000 -0.00001 -0.00001 2.74124 R9 2.53556 0.00000 0.00000 0.00000 0.00000 2.53556 R10 2.44882 -0.00002 0.00000 -0.00003 -0.00003 2.44879 R11 2.60882 -0.00002 0.00000 -0.00002 -0.00002 2.60880 R12 2.49834 -0.00000 0.00000 -0.00000 -0.00000 2.49834 R13 2.49886 -0.00000 0.00000 -0.00000 -0.00000 2.49886 R14 2.56131 0.00000 0.00000 0.00000 0.00000 2.56131 R15 2.22104 -0.04106 0.00000 -0.05000 -0.05000 2.17104 R16 2.93984 -0.00000 0.00000 -0.00000 -0.00000 2.93984 R17 2.92472 0.00000 0.00000 0.00000 0.00000 2.92472 R18 2.89469 -0.00000 0.00000 -0.00000 -0.00000 2.89469 R19 2.89268 0.00000 0.00000 0.00000 0.00000 2.89268 R20 2.84857 -0.00000 0.00000 -0.00001 -0.00001 2.84856 R21 2.06948 -0.00000 0.00000 -0.00000 -0.00000 2.06948 R22 2.06506 0.00000 0.00000 0.00000 0.00000 2.06506 R23 2.05967 0.00000 0.00000 0.00000 0.00000 2.05967 R24 2.63333 -0.00000 0.00000 -0.00000 -0.00000 2.63333 R25 2.63704 0.00000 0.00000 0.00000 0.00000 2.63704 R26 2.06065 0.00000 0.00000 0.00000 0.00000 2.06065 R27 2.06427 -0.00000 0.00000 -0.00000 -0.00000 2.06427 R28 2.06364 -0.00000 0.00000 -0.00000 -0.00000 2.06364 R29 2.61507 -0.00000 0.00000 -0.00000 -0.00000 2.61507 R30 2.63055 -0.00000 0.00000 -0.00000 -0.00000 2.63055 R31 2.04781 -0.00000 0.00000 -0.00000 -0.00000 2.04781 R32 2.58573 0.00001 0.00000 0.00002 0.00002 2.58574 R33 2.78755 -0.00008 0.00000 -0.00010 -0.00010 2.78746 R34 2.62053 0.00000 0.00000 0.00000 0.00000 2.62053 R35 2.04592 -0.00000 0.00000 -0.00000 -0.00000 2.04592 R36 2.61807 0.00000 0.00000 0.00000 0.00000 2.61807 R37 2.04693 -0.00000 0.00000 -0.00000 -0.00000 2.04693 R38 2.04313 0.00000 0.00000 0.00000 0.00000 2.04313 R39 2.04065 0.00000 0.00000 0.00001 0.00001 2.04065 R40 2.64777 0.00013 0.00000 0.00015 0.00015 2.64793 R41 2.64689 0.00012 0.00000 0.00015 0.00015 2.64704 R42 2.04175 -0.00000 0.00000 -0.00000 -0.00000 2.04175 R43 2.61880 -0.00016 0.00000 -0.00019 -0.00019 2.61861 R44 2.04954 -0.00001 0.00000 -0.00002 -0.00002 2.04953 R45 2.62082 -0.00015 0.00000 -0.00019 -0.00019 2.62063 R46 2.04768 -0.00001 0.00000 -0.00001 -0.00001 2.04767 R47 2.64560 0.00030 0.00000 0.00037 0.00037 2.64597 R48 2.04869 -0.00001 0.00000 -0.00001 -0.00001 2.04867 R49 2.64361 0.00031 0.00000 0.00038 0.00038 2.64399 R50 2.04887 -0.00001 0.00000 -0.00001 -0.00001 2.04885 R51 2.71824 -0.00088 0.00000 -0.00107 -0.00107 2.71716 A1 1.56069 0.00000 0.00000 0.00001 0.00001 1.56070 A2 1.87639 -0.00000 0.00000 -0.00000 -0.00000 1.87639 A3 2.09760 -0.00000 0.00000 -0.00000 -0.00000 2.09760 A4 1.91306 0.00000 0.00000 0.00000 0.00000 1.91306 A5 2.26402 0.00000 0.00000 0.00000 0.00000 2.26402 A6 1.95077 -0.00002 0.00000 -0.00003 -0.00003 1.95074 A7 1.79294 -0.00000 0.00000 -0.00000 -0.00000 1.79293 A8 1.79177 0.00000 0.00000 0.00000 0.00000 1.79177 A9 1.87141 -0.00000 0.00000 -0.00000 -0.00000 1.87141 A10 1.90144 -0.00000 0.00000 -0.00000 -0.00000 1.90144 A11 1.92967 0.00000 0.00000 0.00000 0.00000 1.92967 A12 1.92138 0.00000 0.00000 0.00000 0.00000 1.92138 A13 1.91066 -0.00000 0.00000 -0.00000 -0.00000 1.91066 A14 1.92847 -0.00000 0.00000 -0.00000 -0.00000 1.92847 A15 1.94036 0.00000 0.00000 0.00000 0.00000 1.94036 A16 1.94837 -0.00000 0.00000 -0.00000 -0.00000 1.94837 A17 1.85792 0.00000 0.00000 0.00000 0.00000 1.85792 A18 1.92055 -0.00000 0.00000 -0.00000 -0.00000 1.92055 A19 1.91220 -0.00000 0.00000 -0.00000 -0.00000 1.91220 A20 1.88231 0.00000 0.00000 0.00000 0.00000 1.88231 A21 1.92777 -0.00000 0.00000 -0.00000 -0.00000 1.92777 A22 1.89947 -0.00000 0.00000 -0.00000 -0.00000 1.89947 A23 1.87787 0.00000 0.00000 0.00000 0.00000 1.87787 A24 1.89337 0.00000 0.00000 0.00000 0.00000 1.89337 A25 1.95314 0.00000 0.00000 0.00000 0.00000 1.95315 A26 1.91162 -0.00000 0.00000 -0.00000 -0.00000 1.91162 A27 2.13273 -0.00000 0.00000 -0.00000 -0.00000 2.13272 A28 2.11511 0.00000 0.00000 0.00000 0.00000 2.11511 A29 2.03535 0.00000 0.00000 0.00000 0.00000 2.03535 A30 1.91672 0.00000 0.00000 0.00000 0.00000 1.91672 A31 1.92915 -0.00000 0.00000 -0.00000 -0.00000 1.92915 A32 1.91892 0.00000 0.00000 0.00000 0.00000 1.91892 A33 1.90343 0.00000 0.00000 0.00000 0.00000 1.90343 A34 1.89926 -0.00000 0.00000 -0.00000 -0.00000 1.89926 A35 1.89592 0.00000 0.00000 0.00000 0.00000 1.89592 A36 1.98865 0.00001 0.00000 0.00001 0.00001 1.98866 A37 2.11414 0.00000 0.00000 0.00000 0.00000 2.11414 A38 2.18039 -0.00001 0.00000 -0.00001 -0.00001 2.18038 A39 2.07460 -0.00000 0.00000 -0.00000 -0.00000 2.07460 A40 2.04854 0.00000 0.00000 0.00000 0.00000 2.04854 A41 2.16002 -0.00000 0.00000 -0.00000 -0.00000 2.16002 A42 2.12733 -0.00000 0.00000 -0.00000 -0.00000 2.12733 A43 2.06257 0.00000 0.00000 0.00000 0.00000 2.06257 A44 2.09325 0.00000 0.00000 0.00000 0.00000 2.09325 A45 2.00320 0.00003 0.00000 0.00004 0.00004 2.00323 A46 2.07572 -0.00002 0.00000 -0.00003 -0.00003 2.07569 A47 2.20425 -0.00001 0.00000 -0.00001 -0.00001 2.20424 A48 2.04233 -0.00000 0.00000 -0.00000 -0.00000 2.04233 A49 2.11491 0.00000 0.00000 0.00000 0.00000 2.11491 A50 2.12594 0.00000 0.00000 0.00000 0.00000 2.12594 A51 2.06721 -0.00000 0.00000 -0.00000 -0.00000 2.06721 A52 2.12494 -0.00000 0.00000 -0.00000 -0.00000 2.12494 A53 2.09104 0.00000 0.00000 0.00000 0.00000 2.09104 A54 1.92546 -0.00000 0.00000 -0.00000 -0.00000 1.92546 A55 2.13947 0.00000 0.00000 0.00000 0.00000 2.13947 A56 2.21823 0.00000 0.00000 0.00000 0.00000 2.21823 A57 1.92144 -0.00002 0.00000 -0.00002 -0.00002 1.92142 A58 2.10988 0.00001 0.00000 0.00001 0.00001 2.10989 A59 2.25182 0.00001 0.00000 0.00002 0.00002 2.25184 A60 2.06681 -0.00000 0.00000 -0.00000 -0.00000 2.06681 A61 2.08225 -0.00000 0.00000 -0.00000 -0.00000 2.08225 A62 2.13413 0.00000 0.00000 0.00000 0.00000 2.13413 A63 2.11852 -0.00004 0.00000 -0.00004 -0.00004 2.11848 A64 2.08481 -0.00006 0.00000 -0.00007 -0.00007 2.08474 A65 2.07985 0.00009 0.00000 0.00011 0.00011 2.07996 A66 2.00136 0.00000 0.00000 0.00000 0.00000 2.00136 A67 2.12466 -0.00000 0.00000 -0.00000 -0.00000 2.12466 A68 2.15715 0.00000 0.00000 0.00000 0.00000 2.15715 A69 2.10630 0.00001 0.00000 0.00001 0.00001 2.10631 A70 2.09968 0.00001 0.00000 0.00002 0.00002 2.09970 A71 2.07714 -0.00002 0.00000 -0.00003 -0.00003 2.07710 A72 2.10535 0.00001 0.00000 0.00001 0.00001 2.10536 A73 2.07628 0.00001 0.00000 0.00001 0.00001 2.07630 A74 2.10155 -0.00002 0.00000 -0.00003 -0.00003 2.10152 A75 2.08715 -0.00009 0.00000 -0.00011 -0.00011 2.08704 A76 2.10297 0.00004 0.00000 0.00005 0.00005 2.10302 A77 2.09305 0.00005 0.00000 0.00006 0.00006 2.09311 A78 2.08784 -0.00009 0.00000 -0.00011 -0.00011 2.08773 A79 2.10325 0.00005 0.00000 0.00005 0.00005 2.10331 A80 2.09209 0.00005 0.00000 0.00006 0.00006 2.09215 A81 2.09985 0.00007 0.00000 0.00009 0.00009 2.09994 A82 2.09103 -0.00004 0.00000 -0.00005 -0.00005 2.09098 A83 2.09230 -0.00003 0.00000 -0.00004 -0.00004 2.09226 A84 3.14138 -0.00000 0.00000 -0.00000 -0.00000 3.14138 A85 3.14155 -0.00000 0.00000 -0.00000 -0.00000 3.14154 D1 0.00634 -0.00000 0.00000 -0.00000 -0.00000 0.00634 D2 -3.13703 -0.00000 0.00000 -0.00000 -0.00000 -3.13703 D3 -0.00627 0.00000 0.00000 0.00000 0.00000 -0.00627 D4 3.12703 -0.00000 0.00000 -0.00000 -0.00000 3.12703 D5 -2.89461 -0.00001 0.00000 -0.00001 -0.00001 -2.89462 D6 -0.81565 -0.00000 0.00000 -0.00000 -0.00000 -0.81566 D7 1.30678 -0.00000 0.00000 -0.00000 -0.00000 1.30678 D8 3.02925 -0.00000 0.00000 -0.00000 -0.00000 3.02925 D9 0.01428 0.00000 0.00000 0.00000 0.00000 0.01428 D10 -1.02112 0.00000 0.00000 0.00000 0.00000 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0.00000 0.02091 D103 0.00793 0.00000 0.00000 0.00000 0.00000 0.00793 D104 -3.12078 0.00000 0.00000 0.00000 0.00000 -3.12078 D105 3.13517 -0.00000 0.00000 -0.00000 -0.00000 3.13517 D106 -0.00373 -0.00000 0.00000 -0.00000 -0.00000 -0.00373 D107 -0.00633 -0.00000 0.00000 -0.00000 -0.00000 -0.00633 D108 3.13795 -0.00000 0.00000 -0.00000 -0.00000 3.13795 D109 -0.00424 0.00000 0.00000 0.00000 0.00000 -0.00424 D110 -3.13944 0.00000 0.00000 0.00000 0.00000 -3.13944 D111 3.12463 -0.00000 0.00000 -0.00000 -0.00000 3.12463 D112 -0.01057 -0.00000 0.00000 -0.00000 -0.00000 -0.01057 D113 0.00109 0.00000 0.00000 0.00000 0.00000 0.00109 D114 -3.13893 0.00000 0.00000 0.00000 0.00000 -3.13893 D115 3.13995 0.00000 0.00000 0.00000 0.00000 3.13995 D116 -0.00007 0.00000 0.00000 0.00000 0.00000 -0.00006 D117 -0.00111 -0.00000 0.00000 -0.00000 -0.00000 -0.00111 D118 -3.13966 -0.00000 0.00000 -0.00000 -0.00000 -3.13966 D119 3.13412 -0.00000 0.00000 -0.00000 -0.00000 3.13412 D120 -0.00442 -0.00000 0.00000 -0.00000 -0.00000 -0.00442 D121 0.00268 0.00000 0.00000 0.00000 0.00000 0.00268 D122 3.14122 0.00000 0.00000 0.00000 0.00000 3.14122 D123 -3.14048 -0.00000 0.00000 -0.00000 -0.00000 -3.14048 D124 -0.00194 0.00000 0.00000 0.00000 0.00000 -0.00194 Item Value Threshold Converged? Maximum Force 0.041058 0.000002 NO RMS Force 0.002547 0.000001 NO Maximum Displacement 0.044422 0.000006 NO RMS Displacement 0.003139 0.000004 NO Predicted change in Energy=-1.966107D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.754933 -1.551629 2.612754 2 9 0 -3.554989 -0.922374 1.741225 3 9 0 -6.939094 -0.985750 -1.489512 4 8 0 -0.783756 0.306391 -1.222953 5 7 0 -2.201347 2.003551 0.785998 6 7 0 1.568773 -1.038704 0.238979 7 7 0 -1.991929 2.743131 -0.322524 8 7 0 -3.826688 3.466148 0.769107 9 7 0 8.686235 0.778624 -1.728444 10 6 0 -1.506200 -0.180060 -0.118033 11 6 0 -0.867450 -1.539299 0.287751 12 6 0 -1.385791 0.832493 1.046271 13 6 0 -2.976213 -0.397423 -0.489838 14 6 0 -0.780438 -2.488763 -0.909797 15 6 0 0.497914 -1.351452 0.898270 16 6 0 -3.934436 -0.763081 0.453528 17 6 0 -3.420597 -0.238239 -1.803038 18 6 0 2.667759 -0.933102 1.067778 19 6 0 -5.269992 -0.966843 0.153915 20 6 0 -4.752486 -0.433748 -2.157418 21 6 0 -3.304291 2.437326 1.415026 22 6 0 2.413576 -1.173445 2.390621 23 6 0 -5.652420 -0.794753 -1.167878 24 6 0 3.972466 -0.574406 0.480516 25 6 0 -2.990375 3.609015 -0.287893 26 6 0 5.155778 -0.656860 1.226437 27 6 0 4.033037 -0.141852 -0.850400 28 6 0 6.372575 -0.307232 0.663092 29 6 0 5.245563 0.208760 -1.424862 30 6 0 6.418866 0.127902 -0.666959 31 6 0 7.679149 0.489620 -1.257123 32 1 0 -1.520407 -1.972752 1.052641 33 1 0 -0.341009 1.141731 1.129787 34 1 0 -1.715947 0.404852 1.992880 35 1 0 -0.119388 -2.067892 -1.668056 36 1 0 -1.769273 -2.646388 -1.346395 37 1 0 -0.381724 -3.454290 -0.591501 38 1 0 -1.021980 1.242928 -1.339272 39 1 0 -2.694786 0.037594 -2.558963 40 1 0 -5.980299 -1.246319 0.921704 41 1 0 -5.094709 -0.311180 -3.177792 42 1 0 -3.673091 1.982544 2.323931 43 1 0 3.092319 -1.142396 3.229942 44 1 0 -3.111616 4.367306 -1.047938 45 1 0 5.132634 -1.007820 2.252385 46 1 0 3.116338 -0.082625 -1.425122 47 1 0 7.286490 -0.374092 1.242389 48 1 0 5.289913 0.545669 -2.454439 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.441954 0.000000 3 F 8.737669 4.679086 0.000000 4 O 4.531275 4.239805 6.295146 0.000000 5 N 4.971513 3.362416 6.046495 2.987608 0.000000 6 N 2.561296 5.340713 8.681837 3.079110 4.875280 7 N 5.882693 4.487554 6.304035 2.864989 1.348946 8 N 7.040481 4.503105 5.882842 4.817864 2.186597 9 N 9.337110 12.836649 15.726443 9.495222 11.241099 10 C 3.801463 2.864508 5.660957 1.406915 2.463465 11 C 2.835122 3.117058 6.350586 2.386588 3.818288 12 C 3.566597 2.875402 6.369880 2.405953 1.450603 13 C 4.987958 2.363936 4.129152 2.416543 2.827163 14 C 3.955243 4.144830 6.365858 2.812643 5.007553 15 C 1.745160 4.161814 7.819483 2.981729 4.307512 16 C 5.222476 1.351858 3.585101 3.725740 3.281521 17 C 6.217657 3.612187 3.610664 2.754279 3.635285 18 C 2.535435 6.259093 9.941536 4.323974 5.693113 19 C 6.533574 2.337256 2.342458 4.862428 4.317331 20 C 7.371287 4.107575 2.352033 4.143893 4.594827 21 C 5.815807 3.384794 5.776294 4.225271 1.341761 22 C 1.715652 6.009036 10.127344 5.046857 5.828005 23 C 7.477982 3.588647 1.339947 4.991937 4.853662 24 C 3.981699 7.640226 11.095601 5.128280 6.697399 25 C 7.005236 4.996958 6.176418 4.080543 2.086461 26 C 4.699992 8.730004 12.400423 6.496571 7.835756 27 C 4.972612 8.056293 11.023079 4.851928 6.793239 28 C 6.075163 10.004864 13.501653 7.426088 8.880708 29 C 6.290236 9.420896 12.243239 6.033489 7.972807 30 C 6.757032 10.314078 13.429516 7.226254 8.940762 31 C 8.190690 11.712799 14.694344 8.464957 10.202477 32 H 2.790783 2.391017 6.066208 3.303857 4.042989 33 H 3.264119 3.868340 7.410913 2.535588 2.078890 34 H 3.212057 2.281871 6.429782 3.349666 2.061072 35 H 4.399580 4.973808 6.907337 2.505338 5.189758 36 H 4.821304 3.961616 5.431874 3.115346 5.133782 37 H 3.896069 4.682074 7.063938 3.834459 5.915789 38 H 5.156111 4.538075 6.324699 0.973336 2.546807 39 H 6.416608 4.489221 4.495009 2.347171 3.911167 40 H 6.950987 2.580443 2.607900 5.832197 4.986035 41 H 8.323909 5.190474 2.589805 4.773584 5.425970 42 H 5.672847 2.965137 5.832657 4.872180 2.128782 43 H 2.451890 6.815525 11.087246 6.078751 6.625160 44 H 7.961448 5.996392 6.595437 4.684079 3.127178 45 H 4.426044 8.703067 12.638390 6.986330 8.062626 46 H 4.902923 7.432196 10.096113 3.924658 6.125273 47 H 6.776852 10.866789 14.498436 8.465804 9.791861 48 H 7.116260 9.899042 12.362239 6.201876 8.291251 6 7 8 9 10 6 N 0.000000 7 N 5.224573 0.000000 8 N 7.048811 2.254053 0.000000 9 N 7.604715 10.948017 13.039700 0.000000 10 C 3.212505 2.970320 4.412088 10.363311 0.000000 11 C 2.487601 4.469463 5.834663 10.035472 1.555697 12 C 3.589227 2.427249 3.601518 10.447375 1.547697 13 C 4.647507 3.295435 4.151558 11.786854 1.531805 14 C 2.990176 5.402343 6.896326 10.048080 2.546316 15 C 1.295846 4.945227 6.475194 8.859202 2.534068 16 C 5.514283 4.082782 4.242355 12.900356 2.561821 17 C 5.450174 3.622372 4.528060 12.149689 2.550989 18 C 1.380518 6.095927 7.849869 6.853533 4.403993 19 C 6.839672 4.973590 4.702446 14.190356 3.854752 20 C 6.787268 4.591304 4.962947 13.500114 3.842112 21 C 6.100215 2.198839 1.322341 12.506215 3.526204 22 C 2.315472 6.489160 7.943301 7.753936 4.758656 23 C 7.361004 5.160469 5.023991 14.435607 4.321014 24 C 2.460011 6.872040 8.788411 5.378643 5.525355 25 C 6.531823 1.322062 1.355389 12.100806 4.072925 26 C 3.739985 8.065292 9.894091 4.822453 6.812994 27 C 2.839663 6.700895 8.798621 4.823950 5.587572 28 C 4.877647 8.957739 10.875413 3.500221 7.918423 29 C 4.224135 7.747224 9.885839 3.500733 6.888054 30 C 5.070019 8.814733 10.870950 2.586726 7.950021 31 C 6.473854 9.974043 12.056103 1.148864 9.279904 32 H 3.328292 4.934872 5.914470 10.930693 2.141126 33 H 3.032343 2.720151 4.205111 9.475888 2.159133 34 H 3.993671 3.302243 3.914637 11.054110 2.200470 35 H 2.746980 5.335055 7.092915 9.254474 2.808866 36 H 4.029964 5.490428 6.787592 11.008829 2.767825 37 H 3.213906 6.408832 7.849299 10.071647 3.494166 38 H 3.795883 2.055526 4.153837 9.727100 1.936696 39 H 5.211990 3.579888 4.910421 11.435319 2.723647 40 H 7.582724 5.776756 5.183500 15.040974 4.715456 41 H 7.523670 5.206594 5.608396 13.899737 4.717703 42 H 6.399383 3.226225 2.154565 13.062316 3.916052 43 H 3.358243 7.318941 8.669892 7.718018 5.769003 44 H 7.265476 2.101872 2.150597 12.350344 4.911275 45 H 4.093393 8.453354 10.123535 5.627296 7.097759 46 H 2.465416 5.940961 8.100250 5.644245 4.804772 47 H 5.843015 9.912370 11.767504 3.480501 8.899426 48 H 4.859179 7.899312 10.101132 3.480853 7.223063 11 12 13 14 15 11 C 0.000000 12 C 2.543508 0.000000 13 C 2.520994 2.530171 0.000000 14 C 1.530743 3.901717 3.061290 0.000000 15 C 1.507394 2.887883 3.860903 2.489330 0.000000 16 C 3.168028 3.064766 1.393497 3.845040 4.493295 17 C 3.547212 3.661347 1.395460 3.582342 4.887845 18 C 3.670643 4.421432 5.879417 4.268601 2.216299 19 C 4.441621 4.372748 2.449506 4.858375 5.828441 20 C 4.721716 4.816807 2.436655 4.642931 6.143786 21 C 4.798176 2.528262 3.431026 6.003414 5.392461 22 C 3.914210 4.501806 6.160283 4.777504 2.434864 23 C 5.056594 5.074890 2.789209 5.164540 6.511949 24 C 4.938924 5.568696 7.018337 5.309222 3.584806 25 C 5.598510 3.473291 4.011549 6.515633 6.179108 26 C 6.159473 6.711391 8.315179 6.569478 4.720790 27 C 5.221400 5.823264 7.023169 5.355470 4.125297 28 C 7.353695 7.850991 9.420044 7.641902 5.971378 29 C 6.584655 7.104253 8.296947 6.622282 5.511024 30 C 7.535345 8.021489 9.411421 7.663934 6.300485 31 C 8.918940 9.359291 10.719716 8.975300 7.720454 32 H 1.095121 2.808480 2.642020 2.159857 2.117419 33 H 2.859036 1.092783 3.454922 4.187301 2.640711 34 H 2.721605 1.089931 2.897552 4.204012 3.030504 35 H 2.159674 4.169363 3.512851 1.090448 2.735028 36 H 2.170107 4.239637 2.692256 1.092363 3.443184 37 H 2.162453 4.697548 4.010754 1.092029 2.723069 38 H 3.226744 2.447781 2.689111 3.764081 3.747997 39 H 3.732229 3.917020 2.133007 3.573088 4.906653 40 H 5.160325 5.044450 3.426019 5.651248 6.479108 41 H 5.602498 5.736442 3.423530 5.338408 6.998134 42 H 4.941764 2.861254 3.750624 6.230331 5.526782 43 H 4.949119 5.359298 7.156733 5.826524 3.494472 44 H 6.458198 4.456352 4.799213 7.242868 7.037089 45 H 6.335872 6.879778 8.581712 6.867097 4.840697 46 H 4.574538 5.216742 6.171956 4.608679 3.723469 47 H 8.291910 8.758012 10.407893 8.612727 6.867199 48 H 7.055482 7.543360 8.548563 6.960091 6.148414 16 17 18 19 20 16 C 0.000000 17 C 2.373094 0.000000 18 C 6.632887 6.767016 0.000000 19 C 1.383834 2.789407 7.990255 0.000000 20 C 2.755849 1.392026 8.106250 2.427811 0.000000 21 C 3.400612 4.186658 6.866276 4.128286 4.806526 22 C 6.649661 7.245617 1.368316 8.005171 8.519640 23 C 2.362504 2.386245 8.616419 1.386724 1.385422 24 C 7.909199 7.744999 1.475059 9.256550 9.116100 25 C 4.533892 4.157177 7.381270 5.131308 4.789999 26 C 9.123633 9.105338 2.508330 10.485375 10.472534 27 C 8.097331 7.514883 2.483841 9.393381 8.887008 28 C 10.319215 10.099147 3.779040 11.672349 11.477730 29 C 9.420467 8.685917 3.763266 10.698200 10.045419 30 C 10.451804 9.911598 4.266831 11.768675 11.284327 31 C 11.805547 11.136973 5.704676 13.106966 12.498347 32 H 2.765823 3.843716 4.315303 3.984839 4.808258 33 H 4.122906 4.470978 3.655334 5.449155 5.722673 34 H 2.942001 4.210510 4.675769 4.230198 5.210451 35 H 4.556122 3.776749 4.067029 5.573205 4.937156 36 H 3.387403 2.955432 5.333932 4.162552 3.801723 37 H 4.577822 4.587543 4.290564 5.535178 5.538893 38 H 3.964921 2.856973 4.913571 5.015805 4.171004 39 H 3.354536 1.083655 6.546174 3.873020 2.148844 40 H 2.153663 3.872017 8.654961 1.082655 3.413032 41 H 3.838871 2.167469 8.869474 3.400131 1.083191 42 H 3.332441 4.693347 7.091213 3.994740 5.204426 43 H 7.564895 8.280486 2.213370 8.911846 9.542892 44 H 5.408539 4.677252 8.122300 5.878450 5.193603 45 H 9.247029 9.497183 2.735779 10.612252 10.839351 46 H 7.328421 6.549699 2.671907 8.579378 7.910622 47 H 11.255345 11.132600 4.655712 12.617502 12.509964 48 H 9.760006 8.769939 4.633408 10.981931 10.094418 21 22 23 24 25 21 C 0.000000 22 C 6.832530 0.000000 23 C 4.757251 8.824206 0.000000 24 C 7.930639 2.537221 9.767507 0.000000 25 C 2.090773 7.697340 5.220539 8.159204 0.000000 26 C 9.010124 3.023551 11.071084 1.401223 9.319372 27 C 8.100660 3.767102 9.712627 1.400753 7.982088 28 C 10.086613 4.405492 12.173357 2.421826 10.193439 29 C 9.280705 4.948591 10.947105 2.421691 8.982489 30 C 10.208226 5.204291 12.116854 2.791918 10.039704 31 C 11.470392 6.618012 13.393591 4.229779 11.158350 32 H 4.770990 4.231467 4.836518 5.696873 5.925703 33 H 3.246686 3.812805 6.102485 4.687510 3.887987 34 H 2.643426 4.438714 5.188956 5.966929 4.134338 35 H 6.320285 4.867114 5.699606 4.856967 6.509585 36 H 5.985472 5.799230 4.305723 6.371678 6.460773 37 H 6.875949 4.680705 5.931743 5.329345 7.535749 38 H 3.771166 5.617296 5.061866 5.617724 3.252436 39 H 4.682179 7.215287 3.372760 7.352906 4.242662 40 H 4.579697 8.521747 2.162815 9.985172 5.828982 41 H 5.643922 9.387496 2.141177 9.780909 5.305438 42 H 1.081179 6.856547 4.880969 8.269868 3.151688 43 H 7.551486 1.079868 9.794494 2.942213 8.482348 44 H 3.134986 8.547008 5.754730 8.771596 1.080450 45 H 9.151607 2.727603 11.316403 2.161795 9.682533 46 H 7.459295 4.030343 8.801387 2.146220 7.225887 47 H 10.958947 5.069782 13.168209 3.406366 11.127482 48 H 9.613089 5.890949 11.098947 3.406493 9.090720 26 27 28 29 30 26 C 0.000000 27 C 2.416410 0.000000 28 C 1.385710 2.791317 0.000000 29 C 2.790474 1.386779 2.428158 0.000000 30 C 2.407528 2.408028 1.400185 1.399140 0.000000 31 C 3.721543 3.722676 2.455470 2.455475 1.437862 32 H 6.806852 6.149350 8.076192 7.528305 8.390580 33 H 5.784370 4.970010 6.884004 6.213409 7.067676 34 H 6.995375 6.436920 8.227976 7.757708 8.563097 35 H 6.180330 4.649819 7.118972 5.833094 6.969395 36 H 7.650753 6.339204 8.706284 7.574031 8.672020 37 H 6.464862 5.525340 7.556357 6.766002 7.686730 38 H 6.953903 5.264011 7.816132 6.352868 7.553905 39 H 8.743162 6.943701 9.628997 8.022757 9.308410 40 H 11.155830 10.228738 12.391217 11.560433 12.575835 41 H 11.161954 9.421314 12.093429 10.500683 11.792349 42 H 9.280080 8.600805 10.436325 9.835759 10.687971 43 H 2.916786 4.305256 4.248094 5.303704 5.278769 44 H 9.938049 8.450892 10.711153 9.342270 10.437805 45 H 1.084563 3.403864 2.134041 3.874914 3.386270 46 H 3.394088 1.083582 3.874812 2.149071 3.394970 47 H 2.149452 3.875392 1.084110 3.408713 2.156474 48 H 3.874651 2.150666 3.408606 1.084207 2.155028 31 32 33 34 35 31 C 0.000000 32 H 9.799496 0.000000 33 H 8.393183 3.331206 0.000000 34 H 9.941706 2.564232 1.782800 0.000000 35 H 8.217476 3.061715 4.263652 4.697438 0.000000 36 H 9.955661 2.504215 4.745657 4.523679 1.777707 37 H 8.998619 2.488927 4.907942 4.832406 1.774793 38 H 8.734064 4.038598 2.563243 3.505311 3.447362 39 H 10.465068 4.297015 4.512900 4.670362 3.443758 40 H 13.940634 4.520562 6.127616 4.696646 6.460040 41 H 12.942245 5.782129 6.577526 6.218086 5.488093 42 H 11.996922 4.679165 3.638093 2.535571 6.706028 43 H 6.620894 5.167917 4.627702 5.200357 5.929754 44 H 11.468252 6.865908 4.777350 5.186087 7.123886 45 H 4.587342 6.828868 5.986783 6.997574 6.639077 46 H 4.601623 5.586707 4.469883 5.938969 3.803975 47 H 2.673526 8.952829 7.777476 9.067186 8.135519 48 H 2.673042 8.063654 6.701436 8.299431 6.058848 36 37 38 39 40 36 H 0.000000 37 H 1.774222 0.000000 38 H 3.960464 4.799265 0.000000 39 H 3.087177 4.627572 2.395570 0.000000 40 H 4.983694 6.205559 5.991101 4.955610 0.000000 41 H 4.457100 6.227381 4.731017 2.502843 4.297048 42 H 6.206676 6.992281 4.581974 5.346267 4.208920 43 H 6.843969 5.658378 6.595070 8.270089 9.362219 44 H 7.147228 8.296867 3.770038 4.604709 6.604666 45 H 7.954398 6.669411 7.472961 9.247188 11.194860 46 H 5.517995 4.929450 4.346279 5.921927 9.466287 47 H 9.688755 8.464766 8.849317 10.688575 13.299297 48 H 7.826180 7.185936 6.447462 8.001531 11.900725 41 42 43 44 45 41 H 0.000000 42 H 6.127898 0.000000 43 H 10.429640 7.507121 0.000000 44 H 5.509734 4.167954 9.335195 0.000000 45 H 11.600461 9.299903 2.266410 10.380355 0.000000 46 H 8.399130 8.026000 4.774234 7.663652 4.294822 47 H 13.146712 11.262144 4.704437 11.655344 2.461868 48 H 10.444990 10.258308 6.323857 9.336426 4.959058 46 47 48 46 H 0.000000 47 H 4.958905 0.000000 48 H 2.485694 4.301025 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2894172 0.0617768 0.0598761 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3108.2664828405 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : TetraHydroFuran, Eps= 7.425700 Eps(inf)= 1.974025 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-44069.chk" B after Tr= -0.000429 -0.000143 0.000224 Rot= 1.000000 0.000005 0.000012 0.000010 Ang= 0.00 deg. ExpMin= 1.17D-01 ExpMax= 2.19D+04 ExpMxC= 3.30D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 1009 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 1009 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= 41359107. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 3478. Iteration 1 A*A^-1 deviation from orthogonality is 1.78D-15 for 2500 967. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 3478. Iteration 1 A^-1*A deviation from orthogonality is 2.44D-15 for 1622 869. Error on total polarization charges = 0.00945 SCF Done: E(RM062X) = -1794.87981433 A.U. after 10 cycles NFock= 10 Conv=0.79D-08 -V/T= 2.0070 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000019663 -0.000012738 -0.000005942 2 9 -0.000000109 -0.000003375 -0.000000703 3 9 -0.000001943 0.000001160 -0.000000147 4 8 0.000001720 0.000003756 0.000000652 5 7 0.000010511 0.000011266 0.000016537 6 7 -0.000001617 -0.000003691 0.000004255 7 7 -0.000003567 -0.000001702 0.000002753 8 7 -0.000001691 -0.000000594 0.000003378 9 7 0.020417219 0.005861663 -0.009557280 10 6 0.000003522 -0.000003734 -0.000003649 11 6 0.000003059 -0.000001143 -0.000001661 12 6 0.000000995 -0.000008842 -0.000003282 13 6 -0.000002807 0.000012346 0.000005835 14 6 0.000003906 0.000001290 -0.000001397 15 6 -0.000013639 -0.000011266 0.000018299 16 6 -0.000000105 0.000003416 0.000000933 17 6 0.000001184 -0.000006964 -0.000000689 18 6 -0.000005627 -0.000010156 0.000021831 19 6 -0.000000338 -0.000000735 -0.000000202 20 6 -0.000000979 0.000001997 0.000000659 21 6 -0.000004258 -0.000008537 -0.000003093 22 6 0.000004115 0.000013829 -0.000015565 23 6 0.000001402 0.000000702 0.000000380 24 6 0.000056373 0.000016654 -0.000028293 25 6 -0.000001462 -0.000000469 0.000004445 26 6 -0.000093522 -0.000023392 -0.000001654 27 6 -0.000059805 -0.000017544 0.000067996 28 6 0.000007027 0.000079140 -0.000239163 29 6 0.000211575 -0.000013286 0.000138570 30 6 -0.000510727 -0.000144665 0.000234050 31 6 -0.019979468 -0.005731159 0.009350783 32 1 -0.000009548 0.000000997 -0.000008666 33 1 -0.000000631 0.000000172 -0.000000735 34 1 0.000004858 -0.000003820 0.000001380 35 1 -0.000002408 0.000003219 -0.000003273 36 1 -0.000001071 -0.000001549 -0.000001803 37 1 0.000002863 0.000001572 -0.000004001 38 1 -0.000005129 -0.000001364 -0.000001895 39 1 -0.000000342 0.000003602 0.000001049 40 1 0.000000128 -0.000001173 -0.000000169 41 1 -0.000000620 0.000002823 0.000000563 42 1 0.000002318 -0.000000871 0.000004849 43 1 0.000000244 -0.000002751 -0.000004809 44 1 -0.000000476 0.000001123 0.000005844 45 1 -0.000010222 -0.000007786 0.000003311 46 1 -0.000007786 -0.000001298 0.000004957 47 1 0.000005923 -0.000001436 0.000000993 48 1 0.000000621 0.000005314 -0.000006229 ------------------------------------------------------------------- Cartesian Forces: Max 0.020417219 RMS 0.002716355 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.023292410 RMS 0.001445009 Search for a local minimum. Step number 196 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 63 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Use linear search instead of GDIIS. Skip linear search -- no minimum in search direction. Steepest descent instead of Quadratic search. Steepest descent step scaled to max of 0.05000. Iteration 1 RMS(Cart)= 0.00313725 RMS(Int)= 0.00000013 Iteration 2 RMS(Cart)= 0.00000036 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29788 -0.00001 0.00000 -0.00003 -0.00003 3.29785 R2 3.24211 0.00002 0.00000 0.00005 0.00005 3.24216 R3 2.55464 -0.00000 0.00000 -0.00000 -0.00000 2.55464 R4 2.53213 0.00000 0.00000 0.00000 0.00000 2.53214 R5 2.65868 0.00000 0.00000 0.00000 0.00000 2.65869 R6 1.83934 -0.00000 0.00000 -0.00000 -0.00000 1.83934 R7 2.54914 -0.00000 0.00000 -0.00000 -0.00000 2.54914 R8 2.74124 0.00000 0.00000 0.00001 0.00001 2.74125 R9 2.53556 -0.00000 0.00000 -0.00000 -0.00000 2.53556 R10 2.44879 0.00001 0.00000 0.00003 0.00003 2.44882 R11 2.60880 0.00001 0.00000 0.00002 0.00002 2.60882 R12 2.49834 0.00000 0.00000 0.00000 0.00000 2.49834 R13 2.49886 0.00000 0.00000 0.00000 0.00000 2.49886 R14 2.56131 -0.00000 0.00000 -0.00000 -0.00000 2.56131 R15 2.17104 0.02329 0.00000 0.05000 0.05000 2.22104 R16 2.93984 0.00000 0.00000 0.00000 0.00000 2.93984 R17 2.92472 -0.00000 0.00000 -0.00000 -0.00000 2.92472 R18 2.89469 0.00000 0.00000 0.00000 0.00000 2.89469 R19 2.89268 -0.00000 0.00000 -0.00000 -0.00000 2.89268 R20 2.84856 0.00000 0.00000 0.00001 0.00001 2.84857 R21 2.06948 0.00000 0.00000 0.00000 0.00000 2.06948 R22 2.06506 -0.00000 0.00000 -0.00000 -0.00000 2.06506 R23 2.05967 -0.00000 0.00000 -0.00000 -0.00000 2.05967 R24 2.63333 0.00000 0.00000 0.00000 0.00000 2.63333 R25 2.63704 -0.00000 0.00000 -0.00000 -0.00000 2.63704 R26 2.06065 -0.00000 0.00000 -0.00000 -0.00000 2.06065 R27 2.06427 0.00000 0.00000 0.00000 0.00000 2.06427 R28 2.06364 0.00000 0.00000 0.00000 0.00000 2.06364 R29 2.61507 0.00000 0.00000 0.00000 0.00000 2.61507 R30 2.63055 0.00000 0.00000 0.00000 0.00000 2.63055 R31 2.04781 0.00000 0.00000 0.00000 0.00000 2.04781 R32 2.58574 -0.00001 0.00000 -0.00002 -0.00002 2.58573 R33 2.78746 0.00004 0.00000 0.00009 0.00009 2.78755 R34 2.62053 -0.00000 0.00000 -0.00000 -0.00000 2.62053 R35 2.04592 0.00000 0.00000 0.00000 0.00000 2.04592 R36 2.61807 -0.00000 0.00000 -0.00000 -0.00000 2.61807 R37 2.04693 0.00000 0.00000 0.00000 0.00000 2.04693 R38 2.04313 -0.00000 0.00000 -0.00000 -0.00000 2.04313 R39 2.04065 -0.00000 0.00000 -0.00001 -0.00001 2.04065 R40 2.64793 -0.00007 0.00000 -0.00015 -0.00015 2.64777 R41 2.64704 -0.00007 0.00000 -0.00015 -0.00015 2.64689 R42 2.04175 0.00000 0.00000 0.00000 0.00000 2.04175 R43 2.61861 0.00009 0.00000 0.00019 0.00019 2.61880 R44 2.04953 0.00001 0.00000 0.00002 0.00002 2.04954 R45 2.62063 0.00009 0.00000 0.00019 0.00019 2.62082 R46 2.04767 0.00000 0.00000 0.00001 0.00001 2.04768 R47 2.64597 -0.00017 0.00000 -0.00037 -0.00037 2.64560 R48 2.04867 0.00001 0.00000 0.00001 0.00001 2.04869 R49 2.64399 -0.00018 0.00000 -0.00038 -0.00038 2.64361 R50 2.04885 0.00001 0.00000 0.00001 0.00001 2.04887 R51 2.71716 0.00050 0.00000 0.00107 0.00107 2.71824 A1 1.56070 -0.00000 0.00000 -0.00001 -0.00001 1.56069 A2 1.87639 -0.00000 0.00000 -0.00000 -0.00000 1.87639 A3 2.09760 0.00000 0.00000 0.00000 0.00000 2.09760 A4 1.91306 -0.00000 0.00000 -0.00000 -0.00000 1.91306 A5 2.26402 -0.00000 0.00000 -0.00000 -0.00000 2.26402 A6 1.95074 0.00001 0.00000 0.00003 0.00003 1.95077 A7 1.79293 0.00000 0.00000 0.00000 0.00000 1.79294 A8 1.79177 -0.00000 0.00000 -0.00000 -0.00000 1.79177 A9 1.87141 0.00000 0.00000 0.00000 0.00000 1.87142 A10 1.90144 0.00000 0.00000 0.00000 0.00000 1.90144 A11 1.92967 -0.00000 0.00000 -0.00000 -0.00000 1.92967 A12 1.92138 -0.00000 0.00000 -0.00000 -0.00000 1.92138 A13 1.91066 0.00000 0.00000 0.00000 0.00000 1.91066 A14 1.92847 0.00000 0.00000 0.00000 0.00000 1.92847 A15 1.94036 -0.00000 0.00000 -0.00000 -0.00000 1.94036 A16 1.94837 0.00000 0.00000 0.00000 0.00000 1.94837 A17 1.85792 -0.00000 0.00000 -0.00000 -0.00000 1.85792 A18 1.92055 0.00000 0.00000 0.00000 0.00000 1.92055 A19 1.91220 -0.00000 0.00000 -0.00000 -0.00000 1.91220 A20 1.88231 -0.00000 0.00000 -0.00000 -0.00000 1.88231 A21 1.92777 0.00000 0.00000 0.00000 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Maximum Force 0.023292 0.000002 NO RMS Force 0.001445 0.000001 NO Maximum Displacement 0.044399 0.000006 NO RMS Displacement 0.003137 0.000004 NO Predicted change in Energy=-7.324143D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.754136 -1.551826 2.613044 2 9 0 -3.555693 -0.922321 1.741255 3 9 0 -6.939606 -0.985583 -1.489687 4 8 0 -0.784217 0.306242 -1.222788 5 7 0 -2.201829 2.003503 0.786074 6 7 0 1.568180 -1.038935 0.239338 7 7 0 -1.992327 2.743060 -0.322447 8 7 0 -3.827105 3.466175 0.769086 9 7 0 8.709730 0.784912 -1.738668 10 6 0 -1.506745 -0.180157 -0.117898 11 6 0 -0.868089 -1.539423 0.287943 12 6 0 -1.386344 0.832404 1.046399 13 6 0 -2.976750 -0.397447 -0.489784 14 6 0 -0.781047 -2.488902 -0.909590 15 6 0 0.497244 -1.351639 0.898556 16 6 0 -3.935051 -0.763033 0.453531 17 6 0 -3.421046 -0.238270 -1.803014 18 6 0 2.667139 -0.933375 1.068198 19 6 0 -5.270601 -0.966730 0.153841 20 6 0 -4.752925 -0.433714 -2.157472 21 6 0 -3.304784 2.437336 1.415043 22 6 0 2.412833 -1.173709 2.391011 23 6 0 -5.652938 -0.794649 -1.167979 24 6 0 3.971950 -0.574724 0.481013 25 6 0 -2.990735 3.608990 -0.287875 26 6 0 5.155170 -0.657237 1.226922 27 6 0 4.032724 -0.142152 -0.849807 28 6 0 6.372076 -0.307619 0.663560 29 6 0 5.245447 0.208410 -1.424121 30 6 0 6.418551 0.127496 -0.666285 31 6 0 7.679398 0.489299 -1.256575 32 1 0 -1.521121 -1.972835 1.052793 33 1 0 -0.341550 1.141588 1.129962 34 1 0 -1.716567 0.404790 1.992996 35 1 0 -0.119927 -2.068071 -1.667810 36 1 0 -1.769860 -2.646486 -1.346252 37 1 0 -0.382399 -3.454445 -0.591257 38 1 0 -1.022392 1.242787 -1.339136 39 1 0 -2.695174 0.037508 -2.558901 40 1 0 -5.980970 -1.246151 0.921592 41 1 0 -5.095079 -0.311151 -3.177869 42 1 0 -3.673646 1.982583 2.323937 43 1 0 3.091516 -1.142689 3.230377 44 1 0 -3.111906 4.367276 -1.047936 45 1 0 5.131965 -1.008224 2.252868 46 1 0 3.116094 -0.082843 -1.424637 47 1 0 7.285954 -0.374545 1.242920 48 1 0 5.289914 0.545348 -2.453691 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.441951 0.000000 3 F 8.737660 4.679087 0.000000 4 O 4.531287 4.239812 6.295146 0.000000 5 N 4.971511 3.362405 6.046507 2.987616 0.000000 6 N 2.561290 5.340733 8.681866 3.079137 4.875277 7 N 5.882705 4.487538 6.304030 2.865000 1.348946 8 N 7.040475 4.503074 5.882846 4.817874 2.186600 9 N 9.364252 12.863324 15.751138 9.519993 11.265940 10 C 3.801461 2.864515 5.660962 1.406916 2.463469 11 C 2.835113 3.117073 6.350592 2.386593 3.818288 12 C 3.566594 2.875407 6.369892 2.405954 1.450606 13 C 4.987950 2.363938 4.129157 2.416542 2.827168 14 C 3.955231 4.144854 6.365872 2.812638 5.007555 15 C 1.745147 4.161821 7.819491 2.981746 4.307508 16 C 5.222468 1.351857 3.585105 3.725742 3.281519 17 C 6.217648 3.612187 3.610666 2.754274 3.635301 18 C 2.535471 6.259135 9.941582 4.324017 5.693127 19 C 6.533565 2.337255 2.342460 4.862428 4.317333 20 C 7.371277 4.107575 2.352035 4.143889 4.594843 21 C 5.815794 3.384770 5.776311 4.225278 1.341760 22 C 1.715677 6.009050 10.127355 5.046873 5.828002 23 C 7.477972 3.588646 1.339949 4.991935 4.853672 24 C 3.981785 7.640317 11.095698 5.128368 6.697452 25 C 7.005243 4.996932 6.176409 4.080555 2.086463 26 C 4.700076 8.730060 12.400459 6.496590 7.835772 27 C 4.972690 8.056447 11.023286 4.852122 6.793349 28 C 6.075342 10.004993 13.501739 7.426147 8.880774 29 C 6.290390 9.421159 12.243587 6.033817 7.973033 30 C 6.757197 10.314257 13.429716 7.226445 8.940900 31 C 8.191422 11.713536 14.695063 8.465661 10.203131 32 H 2.790776 2.391034 6.066205 3.303860 4.042990 33 H 3.264130 3.868349 7.410922 2.535585 2.078893 34 H 3.212037 2.281882 6.429802 3.349666 2.061074 35 H 4.399569 4.973827 6.907353 2.505331 5.189757 36 H 4.821293 3.961647 5.431891 3.115339 5.133792 37 H 3.896051 4.682100 7.063952 3.834456 5.915790 38 H 5.156127 4.538074 6.324691 0.973335 2.546818 39 H 6.416599 4.489221 4.495012 2.347163 3.911187 40 H 6.950978 2.580441 2.607901 5.832198 4.986032 41 H 8.323898 5.190474 2.589806 4.773578 5.425990 42 H 5.672820 2.965114 5.832687 4.872185 2.128780 43 H 2.451905 6.815529 11.087249 6.078765 6.625153 44 H 7.961459 5.996363 6.595417 4.684091 3.127180 45 H 4.426128 8.703133 12.638435 6.986359 8.062662 46 H 4.903023 7.432385 10.096350 3.924864 6.125389 47 H 6.777011 10.866910 14.498519 8.465863 9.791928 48 H 7.116406 9.899313 12.362613 6.202206 8.291472 6 7 8 9 10 6 N 0.000000 7 N 5.224586 0.000000 8 N 7.048812 2.254052 0.000000 9 N 7.631557 10.971510 13.063316 0.000000 10 C 3.212520 2.970325 4.412091 10.389158 0.000000 11 C 2.487621 4.469468 5.834662 10.062023 1.555697 12 C 3.589216 2.427253 3.601522 10.473278 1.547697 13 C 4.647528 3.295432 4.151558 11.812345 1.531806 14 C 2.990202 5.402348 6.896330 10.073732 2.546314 15 C 1.295861 4.945237 6.475190 8.886210 2.534072 16 C 5.514304 4.082770 4.242338 12.926421 2.561825 17 C 5.450197 3.622380 4.528078 12.174020 2.550988 18 C 1.380530 6.095957 7.849886 6.880691 4.404029 19 C 6.839696 4.973577 4.702430 14.216169 3.854756 20 C 6.787294 4.591308 4.962965 13.524183 3.842113 21 C 6.100206 2.198837 1.322342 12.530958 3.526205 22 C 2.315448 6.489173 7.943298 7.780832 4.758662 23 C 7.361031 5.160463 5.023993 14.460530 4.321017 24 C 2.460083 6.872106 8.788464 5.405751 5.525439 25 C 6.531835 1.322063 1.355388 12.123576 4.072930 26 C 3.739988 8.065313 9.894109 4.848651 6.813021 27 C 2.839794 6.701029 8.798735 4.850145 5.587741 28 C 4.877725 8.957794 10.875474 3.525472 7.918506 29 C 4.224365 7.747484 9.886071 3.525982 6.888346 30 C 5.070188 8.814888 10.871087 2.613753 7.950201 31 C 6.474584 9.974682 12.056728 1.175323 9.280624 32 H 3.328312 4.934874 5.914463 10.957542 2.141125 33 H 3.032319 2.720160 4.205119 9.501679 2.159131 34 H 3.993648 3.302246 3.914639 11.080500 2.200470 35 H 2.747005 5.335060 7.092920 9.279405 2.808862 36 H 4.029992 5.490435 6.787602 11.034052 2.767826 37 H 3.213928 6.408837 7.849300 10.097302 3.494164 38 H 3.795906 2.055541 4.153850 9.751075 1.936695 39 H 5.212011 3.579906 4.910450 11.458762 2.723644 40 H 7.582748 5.776738 5.183474 15.067145 4.715461 41 H 7.523696 5.206602 5.608423 13.922837 4.717703 42 H 6.399364 3.226222 2.154566 13.087672 3.916052 43 H 3.358218 7.318952 8.669884 7.744119 5.769005 44 H 7.265494 2.101873 2.150596 12.371803 4.911279 45 H 4.093386 8.453396 10.123576 5.652265 7.097795 46 H 2.465556 5.941087 8.100368 5.669248 4.804964 47 H 5.843076 9.912433 11.767571 3.501620 8.899504 48 H 4.859389 7.899568 10.101364 3.501969 7.223355 11 12 13 14 15 11 C 0.000000 12 C 2.543503 0.000000 13 C 2.520996 2.530175 0.000000 14 C 1.530742 3.901712 3.061296 0.000000 15 C 1.507397 2.887872 3.860907 2.489334 0.000000 16 C 3.168036 3.064771 1.393498 3.845057 4.493300 17 C 3.547209 3.661353 1.395460 3.582339 4.887849 18 C 3.670686 4.421445 5.879457 4.268641 2.216341 19 C 4.441629 4.372756 2.449507 4.858393 5.828446 20 C 4.721715 4.816816 2.436657 4.642933 6.143791 21 C 4.798171 2.528263 3.431030 6.003414 5.392449 22 C 3.914217 4.501802 6.160289 4.777506 2.434864 23 C 5.056598 5.074899 2.789212 5.164551 6.511954 24 C 4.939018 5.568751 7.018426 5.309316 3.584902 25 C 5.598513 3.473296 4.011546 6.515638 6.179115 26 C 6.159512 6.711410 8.315209 6.569502 4.720836 27 C 5.221572 5.823371 7.023355 5.355670 4.125439 28 C 7.353803 7.851070 9.420128 7.641987 5.971503 29 C 6.584939 7.104470 8.297263 6.622603 5.511263 30 C 7.535535 8.021631 9.411609 7.664133 6.300670 31 C 8.919685 9.359972 10.720437 8.976035 7.721203 32 H 1.095122 2.808482 2.642015 2.159857 2.117421 33 H 2.859032 1.092782 3.454922 4.187289 2.640702 34 H 2.721596 1.089930 2.897558 4.204005 3.030479 35 H 2.159673 4.169352 3.512858 1.090448 2.735033 36 H 2.170110 4.239640 2.692266 1.092364 3.443190 37 H 2.162451 4.697542 4.010759 1.092029 2.723069 38 H 3.226746 2.447785 2.689104 3.764075 3.748014 39 H 3.732221 3.917025 2.133006 3.573074 4.906656 40 H 5.160336 5.044458 3.426020 5.651270 6.479113 41 H 5.602495 5.736452 3.423532 5.338405 6.998138 42 H 4.941755 2.861252 3.750631 6.230329 5.526759 43 H 4.949120 5.359289 7.156733 5.826522 3.494466 44 H 6.458203 4.456357 4.799207 7.242874 7.037100 45 H 6.335910 6.879813 8.581751 6.867114 4.840737 46 H 4.574744 5.216862 6.172170 4.608916 3.723634 47 H 8.292005 8.758088 10.407972 8.612800 6.867306 48 H 7.055767 7.543571 8.548891 6.960424 6.148643 16 17 18 19 20 16 C 0.000000 17 C 2.373093 0.000000 18 C 6.632929 6.767055 0.000000 19 C 1.383835 2.789406 7.990299 0.000000 20 C 2.755849 1.392027 8.106291 2.427810 0.000000 21 C 3.400604 4.186677 6.866284 4.128284 4.806548 22 C 6.649670 7.245622 1.368307 8.005181 8.519646 23 C 2.362506 2.386246 8.616463 1.386724 1.385422 24 C 7.909291 7.745087 1.475110 9.256644 9.116191 25 C 4.533873 4.157188 7.381298 5.131287 4.790006 26 C 9.123675 9.105357 2.508335 10.485417 10.472556 27 C 8.097507 7.515087 2.483867 9.393566 8.887217 28 C 10.319321 10.099210 3.779134 11.672453 11.477794 29 C 9.420766 8.686265 3.763376 10.698513 10.045774 30 C 10.451990 9.911791 4.266962 11.768865 11.284523 31 C 11.806279 11.137675 5.705375 13.107698 12.499049 32 H 2.765826 3.843705 4.315349 3.984841 4.808248 33 H 4.122911 4.470979 3.655338 5.449161 5.722677 34 H 2.942012 4.210519 4.675769 4.230215 5.210465 35 H 4.556137 3.776751 4.067064 5.573222 4.937162 36 H 3.387428 2.955428 5.333975 4.162577 3.801725 37 H 4.577840 4.587539 4.290602 5.535198 5.538893 38 H 3.964915 2.856966 4.913612 5.015797 4.170996 39 H 3.354535 1.083655 6.546210 3.873020 2.148845 40 H 2.153664 3.872016 8.655005 1.082655 3.413031 41 H 3.838871 2.167470 8.869514 3.400130 1.083191 42 H 3.332441 4.693369 7.091209 3.994750 5.204456 43 H 7.564896 8.280487 2.213351 8.911847 9.542893 44 H 5.408516 4.677260 8.122332 5.878422 5.193604 45 H 9.247081 9.497210 2.735765 10.612304 10.839382 46 H 7.328631 6.549926 2.671927 8.579598 7.910855 47 H 11.255444 11.132661 4.655778 12.617601 12.510027 48 H 9.760317 8.770306 4.633495 10.982262 10.094797 21 22 23 24 25 21 C 0.000000 22 C 6.832518 0.000000 23 C 4.757264 8.824215 0.000000 24 C 7.930685 2.537266 9.767601 0.000000 25 C 2.090772 7.697349 5.220530 8.159267 0.000000 26 C 9.010138 3.023616 11.071117 1.401142 9.319393 27 C 8.100760 3.767101 9.712828 1.400675 7.982218 28 C 10.086680 4.405655 12.173442 2.421832 10.193492 29 C 9.280916 4.948655 10.947445 2.421699 8.982745 30 C 10.208355 5.204417 12.117050 2.791999 10.039854 31 C 11.471034 6.618699 13.394311 4.230428 11.158969 32 H 4.770983 4.231480 4.836514 5.696971 5.925700 33 H 3.246689 3.812803 6.102491 4.687552 3.887997 34 H 2.643426 4.438696 5.188973 5.966973 4.134341 35 H 6.320284 4.867112 5.699619 4.857055 6.509591 36 H 5.985481 5.799236 4.305738 6.371773 6.460780 37 H 6.875947 4.680705 5.931755 5.329438 7.535753 38 H 3.771175 5.617314 5.061857 5.617806 3.252452 39 H 4.682203 7.215290 3.372761 7.352989 4.242687 40 H 4.579687 8.521758 2.162815 9.985266 5.828954 41 H 5.643951 9.387501 2.141176 9.780997 5.305453 42 H 1.081179 6.856523 4.880993 8.269905 3.151687 43 H 7.551468 1.079865 9.794496 2.942235 8.482354 44 H 3.134986 8.547023 5.754713 8.771662 1.080450 45 H 9.151642 2.727663 11.316446 2.161719 9.682577 46 H 7.459407 4.030352 8.801618 2.146145 7.226010 47 H 10.959016 5.069920 13.168290 3.406347 11.127544 48 H 9.613301 5.891001 11.099310 3.406476 9.090975 26 27 28 29 30 26 C 0.000000 27 C 2.416196 0.000000 28 C 1.385810 2.791098 0.000000 29 C 2.790255 1.386878 2.427754 0.000000 30 C 2.407524 2.408020 1.399990 1.398940 0.000000 31 C 3.722101 3.723228 2.455828 2.455827 1.438430 32 H 6.806907 6.149510 8.076324 7.528571 8.390769 33 H 5.784384 4.970084 6.884076 6.213590 7.067803 34 H 6.995394 6.437004 8.228066 7.757893 8.563224 35 H 6.180337 4.650032 7.119029 5.833437 6.969595 36 H 7.650777 6.339411 8.706364 7.574367 8.672220 37 H 6.464891 5.525526 7.556455 6.766300 7.686927 38 H 6.953921 5.264190 7.816182 6.353186 7.554087 39 H 8.743171 6.943910 9.629039 8.023117 9.308602 40 H 11.155880 10.228916 12.391334 11.560733 12.576023 41 H 11.161970 9.421530 12.093479 10.501051 11.792546 42 H 9.280090 8.600888 10.436398 9.835947 10.688087 43 H 2.916875 4.305211 4.248289 5.303700 5.278873 44 H 9.938071 8.451031 10.711198 9.342539 10.437959 45 H 1.084571 3.403675 2.134156 3.874703 3.386239 46 H 3.393896 1.083585 3.874598 2.149179 3.394931 47 H 2.149515 3.875180 1.084118 3.408315 2.156269 48 H 3.874440 2.150728 3.408208 1.084214 2.154819 31 32 33 34 35 31 C 0.000000 32 H 9.800247 0.000000 33 H 8.393845 3.331212 0.000000 34 H 9.942385 2.564231 1.782799 0.000000 35 H 8.218194 3.061715 4.263632 4.697425 0.000000 36 H 9.956389 2.504216 4.745652 4.523684 1.777708 37 H 8.999352 2.488927 4.907931 4.832398 1.774793 38 H 8.734741 4.038599 2.563246 3.505314 3.447354 39 H 10.465750 4.297000 4.512898 4.670368 3.443749 40 H 13.941371 4.520568 6.127624 4.696663 6.460061 41 H 12.942927 5.782117 6.577530 6.218100 5.488095 42 H 11.997565 4.679156 3.638092 2.535569 6.706024 43 H 6.621539 5.167924 4.627700 5.200333 5.929749 44 H 11.468848 6.865906 4.777361 5.186090 7.123895 45 H 4.587830 6.828924 5.986817 6.997609 6.639078 46 H 4.602101 5.586905 4.469956 5.939076 3.804221 47 H 2.673668 8.952947 7.777547 9.067269 8.135567 48 H 2.673174 8.063925 6.701601 8.299613 6.059204 36 37 38 39 40 36 H 0.000000 37 H 1.774222 0.000000 38 H 3.960455 4.799260 0.000000 39 H 3.087159 4.627557 2.395563 0.000000 40 H 4.983724 6.205584 5.991093 4.955609 0.000000 41 H 4.457094 6.227376 4.731008 2.502844 4.297047 42 H 6.206688 6.992277 4.581981 5.346291 4.208923 43 H 6.843970 5.658373 6.595088 8.270090 9.362221 44 H 7.147233 8.296872 3.770053 4.604733 6.604629 45 H 7.954418 6.669426 7.472995 9.247204 11.194919 46 H 5.518240 4.929673 4.346455 5.922152 9.466502 47 H 9.688824 8.464847 8.849373 10.688618 13.299407 48 H 7.826535 7.186247 6.447780 8.001913 11.901043 41 42 43 44 45 41 H 0.000000 42 H 6.127933 0.000000 43 H 10.429641 7.507088 0.000000 44 H 5.509743 4.167954 9.335208 0.000000 45 H 11.600485 9.299933 2.266503 10.380401 0.000000 46 H 8.399364 8.026105 4.774205 7.663775 4.294661 47 H 13.146763 11.262215 4.704609 11.655401 2.461954 48 H 10.445387 10.258498 6.323848 9.336694 4.958854 46 47 48 46 H 0.000000 47 H 4.958698 0.000000 48 H 2.485773 4.300618 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2892717 0.0617297 0.0598285 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3107.3906748698 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : TetraHydroFuran, Eps= 7.425700 Eps(inf)= 1.974025 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-44069.chk" B after Tr= 0.000428 0.000145 -0.000220 Rot= 1.000000 -0.000006 -0.000012 -0.000010 Ang= -0.00 deg. ExpMin= 1.17D-01 ExpMax= 2.19D+04 ExpMxC= 3.30D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 1009 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 1009 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= 41403675. Iteration 1 A*A^-1 deviation from unit magnitude is 3.66D-15 for 2261. Iteration 1 A*A^-1 deviation from orthogonality is 2.60D-15 for 820 242. Iteration 1 A^-1*A deviation from unit magnitude is 3.44D-15 for 2261. Iteration 1 A^-1*A deviation from orthogonality is 2.55D-15 for 3073 374. Error on total polarization charges = 0.00946 SCF Done: E(RM062X) = -1794.87932461 A.U. after 10 cycles NFock= 10 Conv=0.84D-08 -V/T= 2.0070 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000038736 0.000000677 0.000002565 2 9 0.000002158 -0.000003540 -0.000000233 3 9 0.000002756 0.000001738 0.000001103 4 8 0.000005066 -0.000001997 0.000005553 5 7 0.000012767 0.000008141 0.000017410 6 7 0.000003201 0.000007123 -0.000011949 7 7 -0.000001456 -0.000002110 -0.000000128 8 7 0.000000547 -0.000004471 0.000005649 9 7 -0.035992366 -0.010323275 0.016842032 10 6 0.000001915 0.000003220 -0.000005718 11 6 -0.000000690 -0.000001869 -0.000004038 12 6 -0.000002292 -0.000005041 -0.000004392 13 6 -0.000003701 0.000008820 0.000007447 14 6 0.000008617 -0.000002227 -0.000001961 15 6 0.000018602 -0.000001199 -0.000016100 16 6 -0.000002141 0.000003493 0.000000310 17 6 0.000001475 -0.000006742 -0.000002169 18 6 0.000013981 -0.000000064 -0.000043850 19 6 0.000000870 -0.000000513 0.000000363 20 6 0.000000582 0.000002592 0.000000294 21 6 -0.000008202 -0.000006186 -0.000001391 22 6 -0.000012545 0.000000041 0.000027809 23 6 -0.000002627 0.000000110 -0.000000211 24 6 -0.000100351 -0.000023187 0.000046715 25 6 -0.000000027 -0.000001106 0.000003720 26 6 0.000168612 0.000017596 -0.000007763 27 6 0.000101712 0.000058315 -0.000114381 28 6 -0.000012497 -0.000136599 0.000418508 29 6 -0.000373758 0.000029031 -0.000246227 30 6 0.000899933 0.000257357 -0.000415109 31 6 0.035218851 0.010106677 -0.016481864 32 1 -0.000008068 0.000001176 -0.000008051 33 1 -0.000000032 0.000002568 -0.000000850 34 1 0.000003228 -0.000003552 0.000002187 35 1 -0.000002859 0.000003548 -0.000003929 36 1 0.000000393 0.000000311 0.000000915 37 1 0.000002335 0.000001412 -0.000004754 38 1 -0.000005929 0.000001599 -0.000002206 39 1 -0.000001005 0.000003462 0.000000501 40 1 0.000000302 -0.000001137 -0.000000104 41 1 -0.000000275 0.000002903 0.000000740 42 1 0.000001924 -0.000000746 0.000005046 43 1 0.000001894 -0.000004384 0.000003207 44 1 -0.000000342 0.000000979 0.000005813 45 1 0.000019660 0.000002103 -0.000013168 46 1 0.000013137 0.000005761 -0.000010956 47 1 -0.000009485 -0.000001169 -0.000006905 48 1 -0.000002605 0.000000358 0.000010524 ------------------------------------------------------------------- Cartesian Forces: Max 0.035992366 RMS 0.004788121 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.041057548 RMS 0.002547115 Search for a local minimum. Step number 197 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 63 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Use linear search instead of GDIIS. Skip linear search -- no minimum in search direction. Steepest descent instead of Quadratic search. Steepest descent step scaled to max of 0.05000. Iteration 1 RMS(Cart)= 0.00313873 RMS(Int)= 0.00000014 Iteration 2 RMS(Cart)= 0.00000037 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29785 0.00002 0.00000 0.00002 0.00002 3.29787 R2 3.24216 -0.00004 0.00000 -0.00005 -0.00005 3.24211 R3 2.55464 0.00000 0.00000 0.00000 0.00000 2.55464 R4 2.53214 -0.00000 0.00000 -0.00000 -0.00000 2.53213 R5 2.65869 -0.00000 0.00000 -0.00000 -0.00000 2.65868 R6 1.83934 0.00000 0.00000 0.00000 0.00000 1.83934 R7 2.54914 0.00000 0.00000 0.00000 0.00000 2.54914 R8 2.74125 -0.00000 0.00000 -0.00001 -0.00001 2.74124 R9 2.53556 0.00000 0.00000 0.00000 0.00000 2.53556 R10 2.44882 -0.00002 0.00000 -0.00003 -0.00003 2.44879 R11 2.60882 -0.00002 0.00000 -0.00002 -0.00002 2.60880 R12 2.49834 -0.00000 0.00000 -0.00000 -0.00000 2.49834 R13 2.49886 -0.00000 0.00000 -0.00000 -0.00000 2.49886 R14 2.56131 0.00000 0.00000 0.00000 0.00000 2.56131 R15 2.22104 -0.04106 0.00000 -0.05000 -0.05000 2.17104 R16 2.93984 -0.00000 0.00000 -0.00000 -0.00000 2.93984 R17 2.92472 0.00000 0.00000 0.00000 0.00000 2.92472 R18 2.89469 -0.00000 0.00000 -0.00000 -0.00000 2.89469 R19 2.89268 0.00000 0.00000 0.00000 0.00000 2.89268 R20 2.84857 -0.00000 0.00000 -0.00001 -0.00001 2.84856 R21 2.06948 -0.00000 0.00000 -0.00000 -0.00000 2.06948 R22 2.06506 0.00000 0.00000 0.00000 0.00000 2.06506 R23 2.05967 0.00000 0.00000 0.00000 0.00000 2.05967 R24 2.63333 -0.00000 0.00000 -0.00000 -0.00000 2.63333 R25 2.63704 0.00000 0.00000 0.00000 0.00000 2.63704 R26 2.06065 0.00000 0.00000 0.00000 0.00000 2.06065 R27 2.06427 -0.00000 0.00000 -0.00000 -0.00000 2.06427 R28 2.06364 -0.00000 0.00000 -0.00000 -0.00000 2.06364 R29 2.61507 -0.00000 0.00000 -0.00000 -0.00000 2.61507 R30 2.63055 -0.00000 0.00000 -0.00000 -0.00000 2.63055 R31 2.04781 -0.00000 0.00000 -0.00000 -0.00000 2.04781 R32 2.58573 0.00001 0.00000 0.00002 0.00002 2.58574 R33 2.78755 -0.00008 0.00000 -0.00010 -0.00010 2.78746 R34 2.62053 0.00000 0.00000 0.00000 0.00000 2.62053 R35 2.04592 -0.00000 0.00000 -0.00000 -0.00000 2.04592 R36 2.61807 0.00000 0.00000 0.00000 0.00000 2.61807 R37 2.04693 -0.00000 0.00000 -0.00000 -0.00000 2.04693 R38 2.04313 0.00000 0.00000 0.00000 0.00000 2.04313 R39 2.04065 0.00000 0.00000 0.00001 0.00001 2.04065 R40 2.64777 0.00013 0.00000 0.00015 0.00015 2.64793 R41 2.64689 0.00012 0.00000 0.00015 0.00015 2.64704 R42 2.04175 -0.00000 0.00000 -0.00000 -0.00000 2.04175 R43 2.61880 -0.00016 0.00000 -0.00019 -0.00019 2.61861 R44 2.04954 -0.00001 0.00000 -0.00002 -0.00002 2.04953 R45 2.62082 -0.00015 0.00000 -0.00019 -0.00019 2.62063 R46 2.04768 -0.00001 0.00000 -0.00001 -0.00001 2.04767 R47 2.64560 0.00030 0.00000 0.00037 0.00037 2.64597 R48 2.04869 -0.00001 0.00000 -0.00001 -0.00001 2.04867 R49 2.64361 0.00031 0.00000 0.00038 0.00038 2.64399 R50 2.04887 -0.00001 0.00000 -0.00001 -0.00001 2.04885 R51 2.71824 -0.00088 0.00000 -0.00107 -0.00107 2.71716 A1 1.56069 0.00000 0.00000 0.00001 0.00001 1.56070 A2 1.87639 -0.00000 0.00000 -0.00000 -0.00000 1.87639 A3 2.09760 -0.00000 0.00000 -0.00000 -0.00000 2.09760 A4 1.91306 0.00000 0.00000 0.00000 0.00000 1.91306 A5 2.26402 0.00000 0.00000 0.00000 0.00000 2.26402 A6 1.95077 -0.00002 0.00000 -0.00003 -0.00003 1.95074 A7 1.79294 -0.00000 0.00000 -0.00000 -0.00000 1.79293 A8 1.79177 0.00000 0.00000 0.00000 0.00000 1.79177 A9 1.87142 -0.00000 0.00000 -0.00000 -0.00000 1.87141 A10 1.90144 -0.00000 0.00000 -0.00000 -0.00000 1.90144 A11 1.92967 0.00000 0.00000 0.00000 0.00000 1.92967 A12 1.92138 0.00000 0.00000 0.00000 0.00000 1.92138 A13 1.91066 -0.00000 0.00000 -0.00000 -0.00000 1.91066 A14 1.92847 -0.00000 0.00000 -0.00000 -0.00000 1.92847 A15 1.94036 0.00000 0.00000 0.00000 0.00000 1.94036 A16 1.94837 -0.00000 0.00000 -0.00000 -0.00000 1.94837 A17 1.85792 0.00000 0.00000 0.00000 0.00000 1.85792 A18 1.92055 -0.00000 0.00000 -0.00000 -0.00000 1.92055 A19 1.91220 -0.00000 0.00000 -0.00000 -0.00000 1.91220 A20 1.88231 0.00000 0.00000 0.00000 0.00000 1.88231 A21 1.92777 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A40 2.04854 0.00000 0.00000 0.00000 0.00000 2.04854 A41 2.16002 -0.00000 0.00000 -0.00000 -0.00000 2.16002 A42 2.12733 -0.00000 0.00000 -0.00000 -0.00000 2.12733 A43 2.06257 0.00000 0.00000 0.00000 0.00000 2.06257 A44 2.09325 0.00000 0.00000 0.00000 0.00000 2.09325 A45 2.00320 0.00003 0.00000 0.00004 0.00004 2.00323 A46 2.07572 -0.00002 0.00000 -0.00003 -0.00003 2.07569 A47 2.20425 -0.00001 0.00000 -0.00001 -0.00001 2.20424 A48 2.04233 -0.00000 0.00000 -0.00000 -0.00000 2.04233 A49 2.11491 0.00000 0.00000 0.00000 0.00000 2.11491 A50 2.12594 0.00000 0.00000 0.00000 0.00000 2.12594 A51 2.06721 -0.00000 0.00000 -0.00000 -0.00000 2.06721 A52 2.12494 -0.00000 0.00000 -0.00000 -0.00000 2.12494 A53 2.09104 0.00000 0.00000 0.00000 0.00000 2.09104 A54 1.92546 -0.00000 0.00000 -0.00000 -0.00000 1.92546 A55 2.13947 0.00000 0.00000 0.00000 0.00000 2.13947 A56 2.21823 0.00000 0.00000 0.00000 0.00000 2.21823 A57 1.92144 -0.00002 0.00000 -0.00002 -0.00002 1.92142 A58 2.10989 0.00001 0.00000 0.00001 0.00001 2.10989 A59 2.25182 0.00001 0.00000 0.00002 0.00002 2.25184 A60 2.06681 -0.00000 0.00000 -0.00000 -0.00000 2.06681 A61 2.08225 -0.00000 0.00000 -0.00000 -0.00000 2.08225 A62 2.13413 0.00000 0.00000 0.00000 0.00000 2.13413 A63 2.11852 -0.00004 0.00000 -0.00004 -0.00004 2.11848 A64 2.08481 -0.00006 0.00000 -0.00007 -0.00007 2.08474 A65 2.07985 0.00009 0.00000 0.00011 0.00011 2.07996 A66 2.00136 0.00000 0.00000 0.00000 0.00000 2.00136 A67 2.12466 -0.00000 0.00000 -0.00000 -0.00000 2.12466 A68 2.15715 0.00000 0.00000 0.00000 0.00000 2.15715 A69 2.10630 0.00001 0.00000 0.00001 0.00001 2.10631 A70 2.09968 0.00001 0.00000 0.00002 0.00002 2.09970 A71 2.07714 -0.00002 0.00000 -0.00003 -0.00003 2.07711 A72 2.10535 0.00001 0.00000 0.00001 0.00001 2.10536 A73 2.07628 0.00001 0.00000 0.00001 0.00001 2.07630 A74 2.10155 -0.00002 0.00000 -0.00003 -0.00003 2.10152 A75 2.08715 -0.00009 0.00000 -0.00011 -0.00011 2.08704 A76 2.10297 0.00004 0.00000 0.00005 0.00005 2.10302 A77 2.09305 0.00005 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3.13968 -0.00000 0.00000 -0.00000 -0.00000 3.13968 D30 -0.92491 0.00001 0.00000 0.00001 0.00001 -0.92490 D31 1.22700 0.00000 0.00000 0.00001 0.00001 1.22700 D32 -3.00637 0.00001 0.00000 0.00001 0.00001 -3.00636 D33 -2.99098 0.00001 0.00000 0.00001 0.00001 -2.99097 D34 -0.83907 0.00001 0.00000 0.00001 0.00001 -0.83907 D35 1.21074 0.00001 0.00000 0.00001 0.00001 1.21075 D36 1.16906 0.00001 0.00000 0.00001 0.00001 1.16907 D37 -2.96222 0.00001 0.00000 0.00001 0.00001 -2.96221 D38 -0.91240 0.00001 0.00000 0.00001 0.00001 -0.91239 D39 1.29095 0.00000 0.00000 0.00000 0.00000 1.29095 D40 -0.78953 0.00000 0.00000 0.00000 0.00000 -0.78953 D41 -2.90050 0.00000 0.00000 0.00000 0.00000 -2.90050 D42 -2.94473 0.00000 0.00000 0.00000 0.00000 -2.94473 D43 1.25798 0.00000 0.00000 0.00000 0.00000 1.25798 D44 -0.85299 0.00000 0.00000 0.00000 0.00000 -0.85299 D45 -0.83222 0.00000 0.00000 0.00000 0.00000 -0.83222 D46 -2.91270 0.00000 0.00000 0.00000 0.00000 -2.91270 D47 1.25952 0.00000 0.00000 0.00000 0.00000 1.25952 D48 -3.04150 0.00000 0.00000 0.00000 0.00000 -3.04149 D49 0.10166 0.00000 0.00000 0.00000 0.00000 0.10166 D50 1.18378 0.00000 0.00000 0.00001 0.00001 1.18378 D51 -1.95626 0.00001 0.00000 0.00001 0.00001 -1.95625 D52 -0.93509 0.00000 0.00000 0.00000 0.00000 -0.93509 D53 2.20806 0.00000 0.00000 0.00000 0.00000 2.20807 D54 1.10734 -0.00000 0.00000 -0.00000 -0.00000 1.10733 D55 -0.99356 -0.00000 0.00000 -0.00000 -0.00000 -0.99357 D56 -3.08655 -0.00000 0.00000 -0.00000 -0.00000 -3.08655 D57 -1.06042 -0.00000 0.00000 -0.00000 -0.00000 -1.06042 D58 3.12187 -0.00000 0.00000 -0.00000 -0.00000 3.12187 D59 1.02889 -0.00000 0.00000 -0.00000 -0.00000 1.02888 D60 -3.12713 -0.00000 0.00000 -0.00000 -0.00000 -3.12713 D61 1.05515 -0.00000 0.00000 -0.00000 -0.00000 1.05515 D62 -1.03783 -0.00000 0.00000 -0.00000 -0.00000 -1.03783 D63 1.85925 0.00001 0.00000 0.00001 0.00001 1.85925 D64 -1.28433 0.00001 0.00000 0.00001 0.00001 -1.28432 D65 -2.26082 0.00001 0.00000 0.00001 0.00001 -2.26082 D66 0.87879 0.00001 0.00000 0.00001 0.00001 0.87880 D67 -0.17581 0.00001 0.00000 0.00001 0.00001 -0.17580 D68 2.96380 0.00001 0.00000 0.00001 0.00001 2.96381 D69 0.00791 -0.00000 0.00000 -0.00000 -0.00000 0.00791 D70 3.14081 0.00000 0.00000 0.00000 0.00000 3.14081 D71 -3.13518 -0.00000 0.00000 -0.00000 -0.00000 -3.13518 D72 -0.00227 -0.00000 0.00000 -0.00000 -0.00000 -0.00227 D73 3.14008 -0.00000 0.00000 -0.00000 -0.00000 3.14008 D74 0.00752 -0.00000 0.00000 -0.00000 -0.00000 0.00752 D75 -0.00004 0.00000 0.00000 0.00000 0.00000 -0.00003 D76 -3.13260 0.00000 0.00000 0.00000 0.00000 -3.13260 D77 3.13595 0.00000 0.00000 0.00000 0.00000 3.13595 D78 -0.00382 0.00000 0.00000 0.00000 0.00000 -0.00382 D79 0.00293 0.00000 0.00000 0.00000 0.00000 0.00293 D80 -3.13685 0.00000 0.00000 0.00000 0.00000 -3.13685 D81 0.00151 -0.00000 0.00000 -0.00000 -0.00000 0.00151 D82 -3.13979 -0.00000 0.00000 -0.00000 -0.00000 -3.13979 D83 3.13391 0.00000 0.00000 0.00000 0.00000 3.13391 D84 -0.00738 0.00000 0.00000 0.00000 0.00000 -0.00738 D85 0.00531 -0.00000 0.00000 -0.00000 -0.00000 0.00531 D86 -3.12712 0.00000 0.00000 0.00000 0.00000 -3.12712 D87 3.13928 -0.00000 0.00000 -0.00000 -0.00000 3.13928 D88 0.00686 -0.00000 0.00000 -0.00000 -0.00000 0.00686 D89 -2.96416 0.00001 0.00000 0.00001 0.00001 -2.96415 D90 0.17753 0.00001 0.00000 0.00001 0.00001 0.17754 D91 0.18534 0.00001 0.00000 0.00001 0.00001 0.18535 D92 -2.95616 0.00001 0.00000 0.00001 0.00001 -2.95615 D93 3.14090 -0.00000 0.00000 -0.00000 -0.00000 3.14090 D94 -0.00130 0.00000 0.00000 0.00000 0.00000 -0.00130 D95 -0.00252 0.00000 0.00000 0.00000 0.00000 -0.00252 D96 3.13846 0.00000 0.00000 0.00000 0.00000 3.13846 D97 3.14016 -0.00000 0.00000 -0.00000 -0.00000 3.14016 D98 -0.00082 -0.00000 0.00000 -0.00000 -0.00000 -0.00082 D99 -0.00173 -0.00000 0.00000 -0.00000 -0.00000 -0.00173 D100 3.14048 -0.00000 0.00000 -0.00000 -0.00000 3.14048 D101 -3.13357 0.00000 0.00000 0.00000 0.00000 -3.13357 D102 0.02091 0.00000 0.00000 0.00000 0.00000 0.02091 D103 0.00793 0.00000 0.00000 0.00000 0.00000 0.00793 D104 -3.12078 0.00000 0.00000 0.00000 0.00000 -3.12077 D105 3.13517 -0.00000 0.00000 -0.00000 -0.00000 3.13517 D106 -0.00373 -0.00000 0.00000 -0.00000 -0.00000 -0.00373 D107 -0.00633 -0.00000 0.00000 -0.00000 -0.00000 -0.00633 D108 3.13795 -0.00000 0.00000 -0.00000 -0.00000 3.13795 D109 -0.00424 0.00000 0.00000 0.00000 0.00000 -0.00424 D110 -3.13944 0.00000 0.00000 0.00000 0.00000 -3.13944 D111 3.12463 -0.00000 0.00000 -0.00000 -0.00000 3.12463 D112 -0.01057 -0.00000 0.00000 -0.00000 -0.00000 -0.01057 D113 0.00109 0.00000 0.00000 0.00000 0.00000 0.00109 D114 -3.13893 0.00000 0.00000 0.00000 0.00000 -3.13892 D115 3.13995 0.00000 0.00000 0.00000 0.00000 3.13995 D116 -0.00006 0.00000 0.00000 0.00000 0.00000 -0.00006 D117 -0.00111 -0.00000 0.00000 -0.00000 -0.00000 -0.00111 D118 -3.13966 -0.00000 0.00000 -0.00000 -0.00000 -3.13966 D119 3.13412 -0.00000 0.00000 -0.00000 -0.00000 3.13412 D120 -0.00442 -0.00000 0.00000 -0.00000 -0.00000 -0.00442 D121 0.00268 0.00000 0.00000 0.00000 0.00000 0.00268 D122 3.14122 0.00000 0.00000 0.00000 0.00000 3.14122 D123 -3.14048 -0.00000 0.00000 -0.00000 -0.00000 -3.14048 D124 -0.00194 0.00000 0.00000 0.00000 0.00000 -0.00194 Item Value Threshold Converged? Maximum Force 0.041058 0.000002 NO RMS Force 0.002547 0.000001 NO Maximum Displacement 0.044422 0.000006 NO RMS Displacement 0.003139 0.000004 NO Predicted change in Energy=-1.966057D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.754923 -1.551673 2.612741 2 9 0 -3.554970 -0.922317 1.741245 3 9 0 -6.939114 -0.985733 -1.489450 4 8 0 -0.783762 0.306360 -1.222991 5 7 0 -2.201310 2.003554 0.785968 6 7 0 1.568767 -1.038714 0.238975 7 7 0 -1.991917 2.743114 -0.322572 8 7 0 -3.826654 3.466149 0.769086 9 7 0 8.686223 0.778697 -1.728395 10 6 0 -1.506195 -0.180071 -0.118055 11 6 0 -0.867455 -1.539313 0.287736 12 6 0 -1.385756 0.832494 1.046236 13 6 0 -2.976216 -0.397423 -0.489837 14 6 0 -0.780446 -2.488781 -0.909809 15 6 0 0.497907 -1.351474 0.898260 16 6 0 -3.934431 -0.763048 0.453549 17 6 0 -3.420613 -0.238269 -1.803035 18 6 0 2.667751 -0.933120 1.067777 19 6 0 -5.269993 -0.966803 0.153957 20 6 0 -4.752508 -0.433772 -2.157396 21 6 0 -3.304242 2.437338 1.415011 22 6 0 2.413566 -1.173482 2.390617 23 6 0 -5.652434 -0.794742 -1.167836 24 6 0 3.972457 -0.574408 0.480524 25 6 0 -2.990363 3.608998 -0.287935 26 6 0 5.155773 -0.656909 1.226435 27 6 0 4.033023 -0.141790 -0.850371 28 6 0 6.372569 -0.307262 0.663099 29 6 0 5.245549 0.208841 -1.424822 30 6 0 6.418855 0.127938 -0.666930 31 6 0 7.679137 0.489676 -1.257083 32 1 0 -1.520420 -1.972758 1.052624 33 1 0 -0.340969 1.141726 1.129726 34 1 0 -1.715893 0.404865 1.992858 35 1 0 -0.119395 -2.067914 -1.668070 36 1 0 -1.769281 -2.646405 -1.346406 37 1 0 -0.381734 -3.454307 -0.591509 38 1 0 -1.021988 1.242896 -1.339323 39 1 0 -2.694807 0.037538 -2.558976 40 1 0 -5.980294 -1.246252 0.921761 41 1 0 -5.094741 -0.311227 -3.177769 42 1 0 -3.673021 1.982573 2.323934 43 1 0 3.092307 -1.142440 3.229939 44 1 0 -3.111621 4.367275 -1.047991 45 1 0 5.132632 -1.007922 2.252364 46 1 0 3.116322 -0.082529 -1.425085 47 1 0 7.286487 -0.374159 1.242388 48 1 0 5.289896 0.545801 -2.454383 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.441933 0.000000 3 F 8.737647 4.679086 0.000000 4 O 4.531300 4.239803 6.295146 0.000000 5 N 4.971524 3.362390 6.046499 2.987612 0.000000 6 N 2.561296 5.340697 8.681837 3.079117 4.875252 7 N 5.882720 4.487522 6.304020 2.864989 1.348946 8 N 7.040486 4.503058 5.882826 4.817865 2.186597 9 N 9.337109 12.836613 15.726457 9.495217 11.241026 10 C 3.801472 2.864507 5.660956 1.406915 2.463466 11 C 2.835122 3.117067 6.350581 2.386590 3.818287 12 C 3.566609 2.875393 6.369886 2.405952 1.450603 13 C 4.987953 2.363936 4.129152 2.416543 2.827163 14 C 3.955236 4.144861 6.365872 2.812634 5.007553 15 C 1.745160 4.161803 7.819476 2.981744 4.307504 16 C 5.222460 1.351858 3.585101 3.725740 3.281509 17 C 6.217653 3.612187 3.610664 2.754279 3.635300 18 C 2.535435 6.259068 9.941531 4.323989 5.693086 19 C 6.533553 2.337256 2.342458 4.862427 4.317323 20 C 7.371276 4.107575 2.352033 4.143893 4.594841 21 C 5.815805 3.384756 5.776297 4.225274 1.341761 22 C 1.715652 6.009009 10.127329 5.046881 5.827996 23 C 7.477963 3.588647 1.339947 4.991937 4.853666 24 C 3.981699 7.640197 11.095602 5.128289 6.697357 25 C 7.005256 4.996915 6.176392 4.080543 2.086461 26 C 4.699992 8.729978 12.400421 6.496588 7.835735 27 C 4.972610 8.056260 11.023087 4.851918 6.793160 28 C 6.075163 10.004835 13.501656 7.426099 8.880675 29 C 6.290234 9.420861 12.243251 6.033477 7.972722 30 C 6.757031 10.314045 13.429525 7.226253 8.940699 31 C 8.190689 11.712765 14.694356 8.464954 10.202408 32 H 2.790782 2.391029 6.066186 3.303857 4.042991 33 H 3.264155 3.868336 7.410916 2.535582 2.078891 34 H 3.212045 2.281869 6.429795 3.349665 2.061072 35 H 4.399577 4.973831 6.907358 2.505326 5.189753 36 H 4.821296 3.961660 5.431894 3.115333 5.133789 37 H 3.896053 4.682109 7.063950 3.834452 5.915789 38 H 5.156146 4.538065 6.324690 0.973336 2.546814 39 H 6.416611 4.489220 4.495009 2.347172 3.911190 40 H 6.950960 2.580443 2.607900 5.832196 4.986021 41 H 8.323899 5.190474 2.589805 4.773584 5.425990 42 H 5.672830 2.965105 5.832675 4.872185 2.128782 43 H 2.451890 6.815493 11.087227 6.078776 6.625154 44 H 7.961474 5.996346 6.595398 4.684077 3.127178 45 H 4.426045 8.703045 12.638383 6.986355 8.062631 46 H 4.902920 7.432161 10.096123 3.924631 6.125170 47 H 6.776853 10.866762 14.498437 8.465821 9.791840 48 H 7.116257 9.899005 12.362256 6.201853 8.291145 6 7 8 9 10 6 N 0.000000 7 N 5.224560 0.000000 8 N 7.048785 2.254053 0.000000 9 N 7.604716 10.947965 13.039627 0.000000 10 C 3.212495 2.970314 4.412082 10.363292 0.000000 11 C 2.487600 4.469460 5.834655 10.035473 1.555697 12 C 3.589192 2.427249 3.601518 10.447307 1.547698 13 C 4.647503 3.295421 4.151544 11.786847 1.531805 14 C 2.990184 5.402336 6.896322 10.048100 2.546316 15 C 1.295846 4.945230 6.475183 8.859202 2.534068 16 C 5.514275 4.082757 4.242321 12.900340 2.561821 17 C 5.450177 3.622373 4.528066 12.149702 2.550989 18 C 1.380518 6.095923 7.849846 6.853532 4.403987 19 C 6.839666 4.973565 4.702412 14.190348 3.854752 20 C 6.787272 4.591301 4.962951 13.500133 3.842112 21 C 6.100182 2.198839 1.322341 12.506132 3.526201 22 C 2.315472 6.489176 7.943291 7.753934 4.758658 23 C 7.361004 5.160454 5.023976 14.435616 4.321014 24 C 2.460011 6.872022 8.788373 5.378643 5.525344 25 C 6.531808 1.322062 1.355389 12.100752 4.072917 26 C 3.739982 8.065299 9.894077 4.822453 6.812991 27 C 2.839666 6.700832 8.798544 4.823950 5.587548 28 C 4.877645 8.957733 10.875386 3.500221 7.918416 29 C 4.224138 7.747155 9.885754 3.500733 6.888029 30 C 5.070019 8.814694 10.870890 2.586726 7.950003 31 C 6.473854 9.973996 12.056035 1.148864 9.279886 32 H 3.328293 4.934868 5.914458 10.930696 2.141125 33 H 3.032300 2.720155 4.205116 9.475803 2.159132 34 H 3.993622 3.302243 3.914637 11.054026 2.200471 35 H 2.746992 5.335045 7.092909 9.254498 2.808864 36 H 4.029971 5.490421 6.787592 11.008851 2.767827 37 H 3.213915 6.408826 7.849293 10.071677 3.494166 38 H 3.795889 2.055529 4.153840 9.727087 1.936695 39 H 5.211997 3.579902 4.910442 11.435341 2.723647 40 H 7.582717 5.776726 5.183455 15.040960 4.715456 41 H 7.523677 5.206598 5.608411 13.899769 4.717703 42 H 6.399341 3.226225 2.154565 13.062220 3.916053 43 H 3.358243 7.318962 8.669885 7.718014 5.769006 44 H 7.265468 2.101872 2.150597 12.350302 4.911265 45 H 4.093387 8.453388 10.123548 5.627296 7.097763 46 H 2.465423 5.940867 8.100148 5.644245 4.804737 47 H 5.843012 9.912380 11.767492 3.480501 8.899423 48 H 4.859183 7.899215 10.101022 3.480853 7.223030 11 12 13 14 15 11 C 0.000000 12 C 2.543507 0.000000 13 C 2.520992 2.530174 0.000000 14 C 1.530743 3.901715 3.061300 0.000000 15 C 1.507394 2.887871 3.860900 2.489331 0.000000 16 C 3.168031 3.064764 1.393497 3.845064 4.493288 17 C 3.547203 3.661356 1.395461 3.582337 4.887844 18 C 3.670643 4.421400 5.879413 4.268605 2.216299 19 C 4.441622 4.372749 2.449506 4.858399 5.828433 20 C 4.721708 4.816815 2.436655 4.642931 6.143782 21 C 4.798170 2.528262 3.431023 6.003414 5.392445 22 C 3.914210 4.501794 6.160278 4.777503 2.434863 23 C 5.056589 5.074895 2.789209 5.164553 6.511942 24 C 4.938923 5.568650 7.018332 5.309232 3.584806 25 C 5.598503 3.473290 4.011530 6.515624 6.179107 26 C 6.159470 6.711363 8.315177 6.569474 4.720788 27 C 5.221402 5.823188 7.023159 5.355500 4.125299 28 C 7.353693 7.850952 9.420041 7.641904 5.971377 29 C 6.584658 7.104173 8.296937 6.622312 5.511025 30 C 7.535346 8.021427 9.411415 7.663951 6.300485 31 C 8.918941 9.359225 10.719709 8.975319 7.720454 32 H 1.095121 2.808490 2.642008 2.159857 2.117419 33 H 2.859039 1.092783 3.454922 4.187292 2.640707 34 H 2.721602 1.089931 2.897559 4.204013 3.030475 35 H 2.159673 4.169353 3.512862 1.090448 2.735031 36 H 2.170107 4.239643 2.692271 1.092363 3.443184 37 H 2.162453 4.697546 4.010762 1.092029 2.723066 38 H 3.226745 2.447784 2.689104 3.764072 3.748014 39 H 3.732217 3.917030 2.133007 3.573068 4.906654 40 H 5.160329 5.044449 3.426019 5.651278 6.479098 41 H 5.602487 5.736453 3.423530 5.338401 6.998131 42 H 4.941759 2.861254 3.750630 6.230336 5.526758 43 H 4.949119 5.359288 7.156727 5.826522 3.494472 44 H 6.458190 4.456351 4.799189 7.242856 7.037092 45 H 6.335865 6.879772 8.581712 6.867079 4.840693 46 H 4.574544 5.216647 6.171941 4.608726 3.723473 47 H 8.291907 8.757984 10.407892 8.612722 6.867197 48 H 7.055486 7.543266 8.548550 6.960133 6.148416 16 17 18 19 20 16 C 0.000000 17 C 2.373094 0.000000 18 C 6.632874 6.767020 0.000000 19 C 1.383834 2.789407 7.990243 0.000000 20 C 2.755849 1.392026 8.106253 2.427811 0.000000 21 C 3.400591 4.186674 6.866241 4.128270 4.806542 22 C 6.649643 7.245618 1.368316 8.005151 8.519636 23 C 2.362504 2.386245 8.616414 1.386724 1.385422 24 C 7.909185 7.745006 1.475059 9.256539 9.116108 25 C 4.533856 4.157175 7.381263 5.131270 4.789992 26 C 9.123620 9.105347 2.508330 10.485363 10.472542 27 C 8.097314 7.514889 2.483841 9.393372 8.887020 28 C 10.319201 10.099158 3.779040 11.672338 11.477741 29 C 9.420450 8.685926 3.763266 10.698192 10.045434 30 C 10.451788 9.911608 4.266830 11.768666 11.284341 31 C 11.805531 11.136984 5.704675 13.106958 12.498365 32 H 2.765817 3.843693 4.315304 3.984827 4.808232 33 H 4.122905 4.470981 3.655301 5.449155 5.722677 34 H 2.942007 4.210522 4.675715 4.230208 5.210465 35 H 4.556144 3.776752 4.067038 5.573230 4.937165 36 H 3.387440 2.955423 5.333937 4.162588 3.801722 37 H 4.577847 4.587536 4.290568 5.535203 5.538890 38 H 3.964912 2.856970 4.913589 5.015795 4.170999 39 H 3.354536 1.083655 6.546186 3.873020 2.148844 40 H 2.153663 3.872017 8.654944 1.082655 3.413032 41 H 3.838871 2.167469 8.869481 3.400131 1.083191 42 H 3.332433 4.693370 7.091163 3.994739 5.204453 43 H 7.564875 8.280488 2.213369 8.911822 9.542888 44 H 5.408498 4.677243 8.122303 5.878404 5.193586 45 H 9.247018 9.497190 2.735778 10.612239 10.839355 46 H 7.328403 6.549703 2.671907 8.579370 7.910634 47 H 11.255333 11.132612 4.655711 12.617492 12.509975 48 H 9.759988 8.769947 4.633408 10.981924 10.094436 21 22 23 24 25 21 C 0.000000 22 C 6.832507 0.000000 23 C 4.757252 8.824193 0.000000 24 C 7.930589 2.537220 9.767506 0.000000 25 C 2.090773 7.697350 5.220514 8.159184 0.000000 26 C 9.010094 3.023552 11.071083 1.401223 9.319378 27 C 8.100575 3.767099 9.712631 1.400753 7.982023 28 C 10.086570 4.405492 12.173359 2.421825 10.193432 29 C 9.280613 4.948588 10.947111 2.421691 8.982417 30 C 10.208155 5.204290 12.116859 2.791917 10.039662 31 C 11.470314 6.618010 13.393599 4.229779 11.158300 32 H 4.770985 4.231467 4.836497 5.696874 5.925692 33 H 3.246688 3.812807 6.102487 4.687455 3.887992 34 H 2.643427 4.438674 5.188969 5.966864 4.134338 35 H 6.320280 4.867118 5.699625 4.856981 6.509575 36 H 5.985481 5.799229 4.305743 6.371688 6.460764 37 H 6.875949 4.680699 5.931755 5.329358 7.535740 38 H 3.771171 5.617327 5.061858 5.617733 3.252438 39 H 4.682203 7.215297 3.372761 7.352922 4.242676 40 H 4.579671 8.521720 2.162815 9.985155 5.828937 41 H 5.643946 9.387496 2.141177 9.780923 5.305441 42 H 1.081179 6.856506 4.880985 8.269804 3.151688 43 H 7.551465 1.079868 9.794479 2.942211 8.482363 44 H 3.134986 8.547029 5.754695 8.771588 1.080450 45 H 9.151602 2.727608 11.316398 2.161795 9.682568 46 H 7.459190 4.030338 8.801392 2.146220 7.225792 47 H 10.958917 5.069784 13.168210 3.406366 11.127492 48 H 9.612977 5.890945 11.098956 3.406493 9.090619 26 27 28 29 30 26 C 0.000000 27 C 2.416410 0.000000 28 C 1.385710 2.791317 0.000000 29 C 2.790474 1.386779 2.428158 0.000000 30 C 2.407528 2.408028 1.400185 1.399140 0.000000 31 C 3.721543 3.722676 2.455470 2.455475 1.437862 32 H 6.806851 6.149354 8.076192 7.528310 8.390583 33 H 5.784342 4.969910 6.883960 6.213306 7.067600 34 H 6.995324 6.436833 8.227916 7.757618 8.563019 35 H 6.180331 4.649856 7.118978 5.833130 6.969416 36 H 7.650750 6.339233 8.706287 7.574062 8.672038 37 H 6.464855 5.525383 7.556358 6.766046 7.686754 38 H 6.953927 5.263988 7.816148 6.352842 7.553899 39 H 8.743180 6.943716 9.629017 8.022774 9.308429 40 H 11.155812 10.228725 12.391200 11.560420 12.575820 41 H 11.161969 9.421336 12.093448 10.500709 11.792374 42 H 9.280031 8.600712 10.436264 9.835659 10.687886 43 H 2.916790 4.305250 4.248095 5.303698 5.278766 44 H 9.938070 8.450838 10.711162 9.342209 10.437776 45 H 1.084563 3.403864 2.134041 3.874915 3.386270 46 H 3.394088 1.083582 3.874812 2.149071 3.394971 47 H 2.149452 3.875392 1.084110 3.408713 2.156474 48 H 3.874651 2.150666 3.408606 1.084207 2.155029 31 32 33 34 35 31 C 0.000000 32 H 9.799499 0.000000 33 H 8.393101 3.331225 0.000000 34 H 9.941625 2.564243 1.782800 0.000000 35 H 8.217498 3.061715 4.263630 4.697429 0.000000 36 H 9.955681 2.504212 4.745655 4.523692 1.777707 37 H 8.998647 2.488929 4.907936 4.832406 1.774793 38 H 8.734054 4.038598 2.563244 3.505314 3.447349 39 H 10.465089 4.296991 4.512904 4.670374 3.443747 40 H 13.940620 4.520555 6.127616 4.696654 6.460069 41 H 12.942274 5.782100 6.577532 6.218101 5.488098 42 H 11.996830 4.679163 3.638094 2.535572 6.706027 43 H 6.620890 5.167918 4.627710 5.200319 5.929757 44 H 11.468215 6.865895 4.777356 5.186087 7.123874 45 H 4.587343 6.828864 5.986787 6.997543 6.639064 46 H 4.601623 5.586714 4.469756 5.938871 3.804032 47 H 2.673526 8.952828 7.777448 9.067135 8.135518 48 H 2.673042 8.063661 6.701314 8.299331 6.058896 36 37 38 39 40 36 H 0.000000 37 H 1.774222 0.000000 38 H 3.960449 4.799257 0.000000 39 H 3.087147 4.627550 2.395572 0.000000 40 H 4.983738 6.205592 5.991090 4.955610 0.000000 41 H 4.457088 6.227369 4.731014 2.502843 4.297048 42 H 6.206695 6.992285 4.581980 5.346295 4.208908 43 H 6.843967 5.658370 6.595105 8.270101 9.362187 44 H 7.147212 8.296855 3.770038 4.604718 6.604611 45 H 7.954381 6.669382 7.473001 9.247204 11.194840 46 H 5.518040 4.929516 4.346230 5.921937 9.466275 47 H 9.688751 8.464757 8.849342 10.688597 13.299279 48 H 7.826223 7.185997 6.447417 8.001547 11.900714 41 42 43 44 45 41 H 0.000000 42 H 6.127931 0.000000 43 H 10.429640 7.507078 0.000000 44 H 5.509728 4.167954 9.335222 0.000000 45 H 11.600469 9.299877 2.266423 10.380404 0.000000 46 H 8.399152 8.025893 4.774226 7.663565 4.294822 47 H 13.146732 11.262094 4.704441 11.655371 2.461869 48 H 10.445021 10.258192 6.323849 9.336332 4.959058 46 47 48 46 H 0.000000 47 H 4.958905 0.000000 48 H 2.485694 4.301025 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2894182 0.0617772 0.0598761 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3108.2684095993 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : TetraHydroFuran, Eps= 7.425700 Eps(inf)= 1.974025 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-44069.chk" B after Tr= -0.000429 -0.000143 0.000224 Rot= 1.000000 0.000005 0.000012 0.000010 Ang= 0.00 deg. ExpMin= 1.17D-01 ExpMax= 2.19D+04 ExpMxC= 3.30D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 1009 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 1009 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= 41359107. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 3478. Iteration 1 A*A^-1 deviation from orthogonality is 4.56D-15 for 1344 232. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 3478. Iteration 1 A^-1*A deviation from orthogonality is 2.83D-15 for 3045 1898. Error on total polarization charges = 0.00945 SCF Done: E(RM062X) = -1794.87981433 A.U. after 10 cycles NFock= 10 Conv=0.79D-08 -V/T= 2.0070 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000019659 -0.000012757 -0.000005942 2 9 -0.000000115 -0.000003349 -0.000000699 3 9 -0.000001942 0.000001156 -0.000000149 4 8 0.000001688 0.000003750 0.000000635 5 7 0.000010162 0.000010933 0.000016162 6 7 -0.000001610 -0.000003723 0.000004253 7 7 -0.000003488 -0.000001641 0.000002811 8 7 -0.000001669 -0.000000570 0.000003398 9 7 0.020417195 0.005861993 -0.009557098 10 6 0.000003481 -0.000003725 -0.000003622 11 6 0.000003033 -0.000001176 -0.000001661 12 6 0.000001051 -0.000008688 -0.000003118 13 6 -0.000002751 0.000012156 0.000005719 14 6 0.000003803 0.000001257 -0.000001378 15 6 -0.000013608 -0.000011123 0.000018182 16 6 -0.000000088 0.000003338 0.000000919 17 6 0.000001156 -0.000006811 -0.000000659 18 6 -0.000005655 -0.000010041 0.000021838 19 6 -0.000000341 -0.000000719 -0.000000200 20 6 -0.000000976 0.000001984 0.000000655 21 6 -0.000004087 -0.000008363 -0.000002916 22 6 0.000004146 0.000013677 -0.000015586 23 6 0.000001399 0.000000715 0.000000380 24 6 0.000056379 0.000016651 -0.000028278 25 6 -0.000001448 -0.000000451 0.000004461 26 6 -0.000093524 -0.000023380 -0.000001650 27 6 -0.000059801 -0.000017565 0.000067990 28 6 0.000007030 0.000079125 -0.000239166 29 6 0.000211576 -0.000013303 0.000138567 30 6 -0.000510726 -0.000144663 0.000234050 31 6 -0.019979443 -0.005731496 0.009350603 32 1 -0.000009405 0.000001029 -0.000008529 33 1 -0.000000624 0.000000144 -0.000000730 34 1 0.000004821 -0.000003797 0.000001378 35 1 -0.000002362 0.000003193 -0.000003251 36 1 -0.000001062 -0.000001504 -0.000001840 37 1 0.000002814 0.000001555 -0.000003993 38 1 -0.000005054 -0.000001338 -0.000001840 39 1 -0.000000341 0.000003596 0.000001046 40 1 0.000000130 -0.000001189 -0.000000174 41 1 -0.000000622 0.000002838 0.000000564 42 1 0.000002251 -0.000000948 0.000004784 43 1 0.000000232 -0.000002700 -0.000004801 44 1 -0.000000478 0.000001121 0.000005843 45 1 -0.000010221 -0.000007790 0.000003310 46 1 -0.000007787 -0.000001290 0.000004959 47 1 0.000005920 -0.000001415 0.000001001 48 1 0.000000623 0.000005305 -0.000006231 ------------------------------------------------------------------- Cartesian Forces: Max 0.020417195 RMS 0.002716354 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.023292397 RMS 0.001445008 Search for a local minimum. Step number 198 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 63 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Use linear search instead of GDIIS. Skip linear search -- no minimum in search direction. Steepest descent instead of Quadratic search. Steepest descent step scaled to max of 0.05000. Iteration 1 RMS(Cart)= 0.00313726 RMS(Int)= 0.00000013 Iteration 2 RMS(Cart)= 0.00000037 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29787 -0.00001 0.00000 -0.00003 -0.00003 3.29785 R2 3.24211 0.00002 0.00000 0.00005 0.00005 3.24216 R3 2.55464 -0.00000 0.00000 -0.00000 -0.00000 2.55464 R4 2.53213 0.00000 0.00000 0.00000 0.00000 2.53214 R5 2.65868 0.00000 0.00000 0.00000 0.00000 2.65869 R6 1.83934 -0.00000 0.00000 -0.00000 -0.00000 1.83934 R7 2.54914 -0.00000 0.00000 -0.00000 -0.00000 2.54914 R8 2.74124 0.00000 0.00000 0.00001 0.00001 2.74125 R9 2.53556 -0.00000 0.00000 -0.00000 -0.00000 2.53556 R10 2.44879 0.00001 0.00000 0.00003 0.00003 2.44882 R11 2.60880 0.00001 0.00000 0.00002 0.00002 2.60882 R12 2.49834 0.00000 0.00000 0.00000 0.00000 2.49834 R13 2.49886 0.00000 0.00000 0.00000 0.00000 2.49886 R14 2.56131 -0.00000 0.00000 -0.00000 -0.00000 2.56131 R15 2.17104 0.02329 0.00000 0.05000 0.05000 2.22104 R16 2.93984 0.00000 0.00000 0.00000 0.00000 2.93984 R17 2.92472 -0.00000 0.00000 -0.00000 -0.00000 2.92472 R18 2.89469 0.00000 0.00000 0.00000 0.00000 2.89469 R19 2.89268 -0.00000 0.00000 -0.00000 -0.00000 2.89268 R20 2.84856 0.00000 0.00000 0.00001 0.00001 2.84857 R21 2.06948 0.00000 0.00000 0.00000 0.00000 2.06948 R22 2.06506 -0.00000 0.00000 -0.00000 -0.00000 2.06506 R23 2.05967 -0.00000 0.00000 -0.00000 -0.00000 2.05967 R24 2.63333 0.00000 0.00000 0.00000 0.00000 2.63333 R25 2.63704 -0.00000 0.00000 -0.00000 -0.00000 2.63704 R26 2.06065 -0.00000 0.00000 -0.00000 -0.00000 2.06065 R27 2.06427 0.00000 0.00000 0.00000 0.00000 2.06427 R28 2.06364 0.00000 0.00000 0.00000 0.00000 2.06364 R29 2.61507 0.00000 0.00000 0.00000 0.00000 2.61507 R30 2.63055 0.00000 0.00000 0.00000 0.00000 2.63055 R31 2.04781 0.00000 0.00000 0.00000 0.00000 2.04781 R32 2.58574 -0.00001 0.00000 -0.00002 -0.00002 2.58573 R33 2.78746 0.00004 0.00000 0.00009 0.00009 2.78755 R34 2.62053 -0.00000 0.00000 -0.00000 -0.00000 2.62053 R35 2.04592 0.00000 0.00000 0.00000 0.00000 2.04592 R36 2.61807 -0.00000 0.00000 -0.00000 -0.00000 2.61807 R37 2.04693 0.00000 0.00000 0.00000 0.00000 2.04693 R38 2.04313 -0.00000 0.00000 -0.00000 -0.00000 2.04313 R39 2.04065 -0.00000 0.00000 -0.00001 -0.00001 2.04065 R40 2.64793 -0.00007 0.00000 -0.00015 -0.00015 2.64777 R41 2.64704 -0.00007 0.00000 -0.00015 -0.00015 2.64689 R42 2.04175 0.00000 0.00000 0.00000 0.00000 2.04175 R43 2.61861 0.00009 0.00000 0.00019 0.00019 2.61880 R44 2.04953 0.00001 0.00000 0.00002 0.00002 2.04954 R45 2.62063 0.00009 0.00000 0.00019 0.00019 2.62082 R46 2.04767 0.00000 0.00000 0.00001 0.00001 2.04768 R47 2.64597 -0.00017 0.00000 -0.00037 -0.00037 2.64560 R48 2.04867 0.00001 0.00000 0.00001 0.00001 2.04869 R49 2.64399 -0.00018 0.00000 -0.00038 -0.00038 2.64361 R50 2.04885 0.00001 0.00000 0.00001 0.00001 2.04887 R51 2.71716 0.00050 0.00000 0.00107 0.00107 2.71824 A1 1.56070 -0.00000 0.00000 -0.00001 -0.00001 1.56069 A2 1.87639 -0.00000 0.00000 -0.00000 -0.00000 1.87639 A3 2.09760 0.00000 0.00000 0.00000 0.00000 2.09760 A4 1.91306 -0.00000 0.00000 -0.00000 -0.00000 1.91306 A5 2.26402 -0.00000 0.00000 -0.00000 -0.00000 2.26402 A6 1.95074 0.00001 0.00000 0.00003 0.00003 1.95077 A7 1.79293 0.00000 0.00000 0.00000 0.00000 1.79294 A8 1.79177 -0.00000 0.00000 -0.00000 -0.00000 1.79177 A9 1.87141 0.00000 0.00000 0.00000 0.00000 1.87142 A10 1.90144 0.00000 0.00000 0.00000 0.00000 1.90144 A11 1.92967 -0.00000 0.00000 -0.00000 -0.00000 1.92967 A12 1.92138 -0.00000 0.00000 -0.00000 -0.00000 1.92138 A13 1.91066 0.00000 0.00000 0.00000 0.00000 1.91066 A14 1.92847 0.00000 0.00000 0.00000 0.00000 1.92847 A15 1.94036 -0.00000 0.00000 -0.00000 -0.00000 1.94036 A16 1.94837 0.00000 0.00000 0.00000 0.00000 1.94837 A17 1.85792 -0.00000 0.00000 -0.00000 -0.00000 1.85792 A18 1.92055 0.00000 0.00000 0.00000 0.00000 1.92055 A19 1.91220 -0.00000 0.00000 -0.00000 -0.00000 1.91220 A20 1.88231 -0.00000 0.00000 -0.00000 -0.00000 1.88231 A21 1.92777 0.00000 0.00000 0.00000 0.00000 1.92777 A22 1.89947 0.00000 0.00000 0.00000 0.00000 1.89947 A23 1.87787 -0.00000 0.00000 -0.00000 -0.00000 1.87787 A24 1.89337 -0.00000 0.00000 -0.00000 -0.00000 1.89337 A25 1.95315 -0.00000 0.00000 -0.00000 -0.00000 1.95315 A26 1.91162 -0.00000 0.00000 -0.00000 -0.00000 1.91162 A27 2.13272 0.00000 0.00000 0.00000 0.00000 2.13273 A28 2.11511 -0.00000 0.00000 -0.00000 -0.00000 2.11511 A29 2.03535 -0.00000 0.00000 -0.00000 -0.00000 2.03535 A30 1.91672 -0.00000 0.00000 -0.00000 -0.00000 1.91672 A31 1.92915 0.00000 0.00000 0.00000 0.00000 1.92915 A32 1.91892 -0.00000 0.00000 -0.00000 -0.00000 1.91892 A33 1.90343 -0.00000 0.00000 -0.00000 -0.00000 1.90343 A34 1.89926 0.00000 0.00000 0.00000 0.00000 1.89926 A35 1.89592 -0.00000 0.00000 -0.00000 -0.00000 1.89592 A36 1.98866 -0.00000 0.00000 -0.00001 -0.00001 1.98865 A37 2.11414 0.00000 0.00000 0.00000 0.00000 2.11414 A38 2.18038 0.00000 0.00000 0.00001 0.00001 2.18039 A39 2.07459 0.00000 0.00000 0.00000 0.00000 2.07460 A40 2.04854 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2.10989 A59 2.25184 -0.00001 0.00000 -0.00002 -0.00002 2.25182 A60 2.06681 0.00000 0.00000 0.00000 0.00000 2.06681 A61 2.08225 0.00000 0.00000 0.00000 0.00000 2.08225 A62 2.13413 -0.00000 0.00000 -0.00000 -0.00000 2.13413 A63 2.11848 0.00002 0.00000 0.00004 0.00004 2.11852 A64 2.08474 0.00003 0.00000 0.00007 0.00007 2.08481 A65 2.07996 -0.00005 0.00000 -0.00011 -0.00011 2.07985 A66 2.00136 -0.00000 0.00000 -0.00000 -0.00000 2.00136 A67 2.12466 0.00000 0.00000 0.00000 0.00000 2.12466 A68 2.15715 -0.00000 0.00000 -0.00000 -0.00000 2.15715 A69 2.10631 -0.00001 0.00000 -0.00001 -0.00001 2.10630 A70 2.09970 -0.00001 0.00000 -0.00002 -0.00002 2.09968 A71 2.07711 0.00001 0.00000 0.00003 0.00003 2.07714 A72 2.10536 -0.00001 0.00000 -0.00001 -0.00001 2.10535 A73 2.07630 -0.00001 0.00000 -0.00001 -0.00001 2.07628 A74 2.10152 0.00001 0.00000 0.00003 0.00003 2.10155 A75 2.08704 0.00005 0.00000 0.00011 0.00011 2.08715 A76 2.10302 -0.00003 0.00000 -0.00005 -0.00005 2.10297 A77 2.09311 -0.00003 0.00000 -0.00006 -0.00006 2.09305 A78 2.08773 0.00005 0.00000 0.00011 0.00011 2.08784 A79 2.10331 -0.00003 0.00000 -0.00005 -0.00005 2.10325 A80 2.09215 -0.00003 0.00000 -0.00006 -0.00006 2.09209 A81 2.09994 -0.00004 0.00000 -0.00009 -0.00009 2.09985 A82 2.09098 0.00002 0.00000 0.00005 0.00005 2.09103 A83 2.09226 0.00002 0.00000 0.00004 0.00004 2.09230 A84 3.14138 0.00000 0.00000 0.00000 0.00000 3.14138 A85 3.14154 0.00000 0.00000 0.00000 0.00000 3.14155 D1 0.00634 0.00000 0.00000 0.00000 0.00000 0.00634 D2 -3.13703 0.00000 0.00000 0.00000 0.00000 -3.13703 D3 -0.00627 -0.00000 0.00000 -0.00000 -0.00000 -0.00627 D4 3.12702 -0.00000 0.00000 -0.00000 -0.00000 3.12702 D5 -2.89463 -0.00000 0.00000 -0.00001 -0.00001 -2.89464 D6 -0.81567 -0.00000 0.00000 -0.00001 -0.00001 -0.81568 D7 1.30676 -0.00000 0.00000 -0.00001 -0.00001 1.30676 D8 3.02924 -0.00000 0.00000 -0.00001 -0.00001 3.02923 D9 0.01428 0.00000 0.00000 0.00000 0.00000 0.01428 D10 -1.02110 0.00000 0.00000 0.00001 0.00001 -1.02110 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0.00000 0.00000 -0.00738 D85 0.00531 0.00000 0.00000 0.00000 0.00000 0.00531 D86 -3.12712 0.00000 0.00000 0.00000 0.00000 -3.12712 D87 3.13928 -0.00000 0.00000 -0.00000 -0.00000 3.13928 D88 0.00686 -0.00000 0.00000 -0.00000 -0.00000 0.00685 D89 -2.96415 0.00001 0.00000 0.00003 0.00003 -2.96412 D90 0.17754 0.00001 0.00000 0.00003 0.00003 0.17757 D91 0.18535 0.00001 0.00000 0.00003 0.00003 0.18538 D92 -2.95615 0.00001 0.00000 0.00003 0.00003 -2.95612 D93 3.14090 -0.00000 0.00000 -0.00000 -0.00000 3.14090 D94 -0.00130 0.00000 0.00000 0.00000 0.00000 -0.00130 D95 -0.00252 0.00000 0.00000 0.00000 0.00000 -0.00252 D96 3.13846 0.00000 0.00000 0.00000 0.00000 3.13846 D97 3.14016 -0.00000 0.00000 -0.00000 -0.00000 3.14016 D98 -0.00082 -0.00000 0.00000 -0.00000 -0.00000 -0.00082 D99 -0.00173 -0.00000 0.00000 -0.00000 -0.00000 -0.00173 D100 3.14048 -0.00000 0.00000 -0.00000 -0.00000 3.14048 D101 -3.13357 0.00000 0.00000 0.00000 0.00000 -3.13357 D102 0.02091 0.00000 0.00000 0.00000 0.00000 0.02091 D103 0.00793 0.00000 0.00000 0.00000 0.00000 0.00793 D104 -3.12077 0.00000 0.00000 0.00000 0.00000 -3.12077 D105 3.13517 -0.00000 0.00000 -0.00000 -0.00000 3.13517 D106 -0.00373 -0.00000 0.00000 -0.00000 -0.00000 -0.00373 D107 -0.00633 -0.00000 0.00000 -0.00000 -0.00000 -0.00633 D108 3.13795 -0.00000 0.00000 -0.00000 -0.00000 3.13795 D109 -0.00424 -0.00000 0.00000 -0.00000 -0.00000 -0.00424 D110 -3.13944 0.00000 0.00000 0.00000 0.00000 -3.13944 D111 3.12463 -0.00000 0.00000 -0.00000 -0.00000 3.12462 D112 -0.01057 -0.00000 0.00000 -0.00000 -0.00000 -0.01057 D113 0.00109 0.00000 0.00000 0.00000 0.00000 0.00109 D114 -3.13892 -0.00000 0.00000 -0.00000 -0.00000 -3.13892 D115 3.13995 -0.00000 0.00000 -0.00000 -0.00000 3.13995 D116 -0.00006 -0.00000 0.00000 -0.00000 -0.00000 -0.00006 D117 -0.00111 0.00000 0.00000 0.00000 0.00000 -0.00111 D118 -3.13966 0.00000 0.00000 0.00000 0.00000 -3.13966 D119 3.13412 -0.00000 0.00000 -0.00000 -0.00000 3.13412 D120 -0.00442 -0.00000 0.00000 -0.00000 -0.00000 -0.00442 D121 0.00268 0.00000 0.00000 0.00000 0.00000 0.00268 D122 3.14122 -0.00000 0.00000 -0.00000 -0.00000 3.14122 D123 -3.14048 0.00000 0.00000 0.00000 0.00000 -3.14048 D124 -0.00194 -0.00000 0.00000 -0.00000 -0.00000 -0.00194 Item Value Threshold Converged? Maximum Force 0.023292 0.000002 NO RMS Force 0.001445 0.000001 NO Maximum Displacement 0.044399 0.000006 NO RMS Displacement 0.003137 0.000004 NO Predicted change in Energy=-7.324099D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.754127 -1.551870 2.613032 2 9 0 -3.555674 -0.922265 1.741275 3 9 0 -6.939626 -0.985566 -1.489626 4 8 0 -0.784223 0.306212 -1.222826 5 7 0 -2.201792 2.003507 0.786044 6 7 0 1.568174 -1.038944 0.239334 7 7 0 -1.992315 2.743043 -0.322495 8 7 0 -3.827071 3.466176 0.769065 9 7 0 8.709718 0.784984 -1.738620 10 6 0 -1.506740 -0.180168 -0.117920 11 6 0 -0.868095 -1.539437 0.287928 12 6 0 -1.386309 0.832405 1.046365 13 6 0 -2.976752 -0.397448 -0.489782 14 6 0 -0.781055 -2.488920 -0.909602 15 6 0 0.497237 -1.351660 0.898546 16 6 0 -3.935046 -0.763001 0.453552 17 6 0 -3.421062 -0.238299 -1.803011 18 6 0 2.667131 -0.933393 1.068198 19 6 0 -5.270602 -0.966690 0.153882 20 6 0 -4.752946 -0.433738 -2.157450 21 6 0 -3.304735 2.437348 1.415028 22 6 0 2.412823 -1.173745 2.391006 23 6 0 -5.652953 -0.794638 -1.167938 24 6 0 3.971941 -0.574726 0.481021 25 6 0 -2.990724 3.608973 -0.287917 26 6 0 5.155165 -0.657287 1.226920 27 6 0 4.032710 -0.142091 -0.849778 28 6 0 6.372070 -0.307649 0.663568 29 6 0 5.245433 0.208491 -1.424082 30 6 0 6.418540 0.127531 -0.666256 31 6 0 7.679386 0.489355 -1.256536 32 1 0 -1.521133 -1.972841 1.052776 33 1 0 -0.341511 1.141582 1.129901 34 1 0 -1.716514 0.404804 1.992974 35 1 0 -0.119934 -2.068093 -1.667823 36 1 0 -1.769869 -2.646503 -1.346264 37 1 0 -0.382409 -3.454463 -0.591266 38 1 0 -1.022400 1.242755 -1.339186 39 1 0 -2.695195 0.037452 -2.558913 40 1 0 -5.980965 -1.246085 0.921649 41 1 0 -5.095111 -0.311198 -3.177846 42 1 0 -3.673577 1.982612 2.323939 43 1 0 3.091504 -1.142734 3.230374 44 1 0 -3.111911 4.367245 -1.047989 45 1 0 5.131962 -1.008327 2.252847 46 1 0 3.116078 -0.082746 -1.424600 47 1 0 7.285952 -0.374612 1.242918 48 1 0 5.289896 0.545480 -2.453636 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.441931 0.000000 3 F 8.737638 4.679087 0.000000 4 O 4.531312 4.239810 6.295145 0.000000 5 N 4.971523 3.362380 6.046511 2.987620 0.000000 6 N 2.561290 5.340717 8.681866 3.079143 4.875248 7 N 5.882732 4.487507 6.304015 2.865001 1.348946 8 N 7.040480 4.503028 5.882830 4.817875 2.186600 9 N 9.364250 12.863289 15.751152 9.519988 11.265868 10 C 3.801471 2.864515 5.660962 1.406916 2.463470 11 C 2.835112 3.117083 6.350587 2.386594 3.818287 12 C 3.566606 2.875398 6.369898 2.405954 1.450606 13 C 4.987946 2.363937 4.129157 2.416542 2.827168 14 C 3.955223 4.144885 6.365886 2.812629 5.007555 15 C 1.745147 4.161810 7.819483 2.981761 4.307501 16 C 5.222452 1.351857 3.585104 3.725741 3.281507 17 C 6.217644 3.612187 3.610666 2.754274 3.635316 18 C 2.535470 6.259110 9.941577 4.324032 5.693101 19 C 6.533544 2.337255 2.342460 4.862427 4.317324 20 C 7.371266 4.107575 2.352035 4.143889 4.594857 21 C 5.815791 3.384732 5.776313 4.225281 1.341760 22 C 1.715677 6.009023 10.127340 5.046896 5.827993 23 C 7.477954 3.588646 1.339949 4.991935 4.853675 24 C 3.981785 7.640289 11.095699 5.128376 6.697411 25 C 7.005262 4.996889 6.176384 4.080555 2.086463 26 C 4.700077 8.730034 12.400457 6.496607 7.835752 27 C 4.972689 8.056414 11.023294 4.852111 6.793270 28 C 6.075342 10.004964 13.501743 7.426158 8.880741 29 C 6.290388 9.421124 12.243599 6.033805 7.972948 30 C 6.757196 10.314225 13.429725 7.226444 8.940838 31 C 8.191421 11.713502 14.695075 8.465658 10.203063 32 H 2.790774 2.391046 6.066183 3.303859 4.042992 33 H 3.264166 3.868345 7.410925 2.535579 2.078894 34 H 3.212025 2.281880 6.429816 3.349665 2.061074 35 H 4.399567 4.973850 6.907374 2.505319 5.189752 36 H 4.821285 3.961691 5.431911 3.115327 5.133799 37 H 3.896036 4.682135 7.063964 3.834448 5.915790 38 H 5.156161 4.538064 6.324682 0.973335 2.546824 39 H 6.416602 4.489220 4.495012 2.347164 3.911209 40 H 6.950952 2.580442 2.607901 5.832197 4.986018 41 H 8.323888 5.190474 2.589806 4.773579 5.426009 42 H 5.672803 2.965082 5.832704 4.872189 2.128780 43 H 2.451905 6.815498 11.087230 6.078790 6.625146 44 H 7.961485 5.996318 6.595380 4.684090 3.127180 45 H 4.426129 8.703111 12.638428 6.986384 8.062668 46 H 4.903020 7.432351 10.096360 3.924837 6.125287 47 H 6.777012 10.866883 14.498521 8.465880 9.791908 48 H 7.116404 9.899276 12.362630 6.202182 8.291367 6 7 8 9 10 6 N 0.000000 7 N 5.224573 0.000000 8 N 7.048786 2.254052 0.000000 9 N 7.631557 10.971459 13.063243 0.000000 10 C 3.212510 2.970319 4.412085 10.389138 0.000000 11 C 2.487621 4.469466 5.834654 10.062024 1.555697 12 C 3.589181 2.427253 3.601522 10.473211 1.547697 13 C 4.647524 3.295418 4.151545 11.812338 1.531806 14 C 2.990210 5.402341 6.896325 10.073752 2.546314 15 C 1.295862 4.945241 6.475179 8.886210 2.534072 16 C 5.514297 4.082744 4.242304 12.926405 2.561825 17 C 5.450200 3.622381 4.528085 12.174032 2.550988 18 C 1.380530 6.095953 7.849862 6.880690 4.404023 19 C 6.839691 4.973552 4.702397 14.216162 3.854756 20 C 6.787297 4.591305 4.962969 13.524202 3.842113 21 C 6.100173 2.198836 1.322342 12.530877 3.526203 22 C 2.315448 6.489188 7.943289 7.780830 4.758664 23 C 7.361030 5.160448 5.023978 14.460539 4.321017 24 C 2.460083 6.872088 8.788427 5.405751 5.525428 25 C 6.531820 1.322063 1.355389 12.123522 4.072922 26 C 3.739986 8.065321 9.894095 4.848651 6.813018 27 C 2.839797 6.700967 8.798659 4.850145 5.587716 28 C 4.877723 8.957789 10.875447 3.525472 7.918499 29 C 4.224368 7.747415 9.885986 3.525982 6.888320 30 C 5.070188 8.814849 10.871027 2.613753 7.950183 31 C 6.474584 9.974636 12.056661 1.175323 9.280605 32 H 3.328314 4.934871 5.914452 10.957546 2.141125 33 H 3.032277 2.720163 4.205124 9.501595 2.159130 34 H 3.993599 3.302246 3.914640 11.080417 2.200470 35 H 2.747017 5.335049 7.092913 9.279429 2.808860 36 H 4.029999 5.490427 6.787602 11.034074 2.767829 37 H 3.213938 6.408831 7.849295 10.097331 3.494164 38 H 3.795912 2.055544 4.153854 9.751062 1.936694 39 H 5.212018 3.579920 4.910471 11.458784 2.723643 40 H 7.582741 5.776708 5.183429 15.067131 4.715461 41 H 7.523702 5.206607 5.608439 13.922869 4.717703 42 H 6.399323 3.226222 2.154566 13.087577 3.916053 43 H 3.358218 7.318973 8.669877 7.744115 5.769008 44 H 7.265486 2.101873 2.150596 12.371761 4.911270 45 H 4.093381 8.453431 10.123589 5.652266 7.097799 46 H 2.465563 5.940993 8.100267 5.669248 4.804930 47 H 5.843073 9.912443 11.767559 3.501619 8.899501 48 H 4.859393 7.899471 10.101255 3.501969 7.223324 11 12 13 14 15 11 C 0.000000 12 C 2.543503 0.000000 13 C 2.520994 2.530177 0.000000 14 C 1.530742 3.901710 3.061306 0.000000 15 C 1.507397 2.887861 3.860904 2.489335 0.000000 16 C 3.168040 3.064769 1.393498 3.845081 4.493292 17 C 3.547200 3.661362 1.395460 3.582334 4.887847 18 C 3.670685 4.421413 5.879452 4.268646 2.216341 19 C 4.441630 4.372756 2.449507 4.858417 5.828438 20 C 4.721707 4.816824 2.436657 4.642933 6.143787 21 C 4.798165 2.528263 3.431026 6.003415 5.392433 22 C 3.914216 4.501789 6.160285 4.777505 2.434864 23 C 5.056593 5.074904 2.789212 5.164564 6.511948 24 C 4.939018 5.568705 7.018421 5.309326 3.584902 25 C 5.598506 3.473295 4.011527 6.515629 6.179114 26 C 6.159509 6.711383 8.315206 6.569498 4.720834 27 C 5.221574 5.823295 7.023345 5.355700 4.125441 28 C 7.353801 7.851032 9.420125 7.641989 5.971502 29 C 6.584941 7.104391 8.297253 6.622633 5.511264 30 C 7.535535 8.021570 9.411603 7.664150 6.300670 31 C 8.919686 9.359908 10.720430 8.976054 7.721203 32 H 1.095122 2.808492 2.642003 2.159857 2.117421 33 H 2.859034 1.092782 3.454922 4.187281 2.640698 34 H 2.721593 1.089930 2.897566 4.204006 3.030451 35 H 2.159673 4.169342 3.512869 1.090448 2.735037 36 H 2.170109 4.239645 2.692282 1.092364 3.443190 37 H 2.162451 4.697540 4.010768 1.092029 2.723067 38 H 3.226748 2.447789 2.689097 3.764065 3.748030 39 H 3.732209 3.917035 2.133006 3.573055 4.906657 40 H 5.160339 5.044456 3.426020 5.651300 6.479104 41 H 5.602484 5.736462 3.423532 5.338398 6.998135 42 H 4.941751 2.861252 3.750637 6.230335 5.526736 43 H 4.949120 5.359280 7.156728 5.826519 3.494466 44 H 6.458195 4.456356 4.799183 7.242862 7.037104 45 H 6.335903 6.879808 8.581751 6.867096 4.840732 46 H 4.574749 5.216767 6.172155 4.608963 3.723638 47 H 8.292002 8.758061 10.407971 8.612795 6.867304 48 H 7.055771 7.543477 8.548878 6.960465 6.148646 16 17 18 19 20 16 C 0.000000 17 C 2.373093 0.000000 18 C 6.632915 6.767059 0.000000 19 C 1.383835 2.789406 7.990286 0.000000 20 C 2.755849 1.392027 8.106294 2.427810 0.000000 21 C 3.400583 4.186693 6.866249 4.128268 4.806563 22 C 6.649653 7.245623 1.368307 8.005161 8.519643 23 C 2.362506 2.386246 8.616458 1.386724 1.385422 24 C 7.909277 7.745094 1.475110 9.256633 9.116198 25 C 4.533837 4.157186 7.381291 5.131250 4.789999 26 C 9.123662 9.105366 2.508334 10.485406 10.472564 27 C 8.097490 7.515093 2.483867 9.393557 8.887228 28 C 10.319307 10.099220 3.779134 11.672442 11.477806 29 C 9.420749 8.686273 3.763376 10.698505 10.045789 30 C 10.451974 9.911801 4.266961 11.768856 11.284538 31 C 11.806263 11.137687 5.705375 13.107690 12.499066 32 H 2.765820 3.843682 4.315350 3.984829 4.808223 33 H 4.122910 4.470982 3.655305 5.449162 5.722681 34 H 2.942019 4.210531 4.675716 4.230224 5.210479 35 H 4.556159 3.776754 4.067073 5.573247 4.937171 36 H 3.387464 2.955420 5.333979 4.162612 3.801724 37 H 4.577864 4.587532 4.290606 5.535222 5.538890 38 H 3.964906 2.856962 4.913629 5.015787 4.170991 39 H 3.354535 1.083655 6.546221 3.873020 2.148845 40 H 2.153664 3.872016 8.654988 1.082655 3.413031 41 H 3.838871 2.167470 8.869521 3.400130 1.083191 42 H 3.332433 4.693392 7.091160 3.994749 5.204482 43 H 7.564876 8.280488 2.213351 8.911824 9.542889 44 H 5.408475 4.677250 8.122336 5.878376 5.193587 45 H 9.247070 9.497218 2.735764 10.612291 10.839386 46 H 7.328612 6.549930 2.671927 8.579590 7.910866 47 H 11.255432 11.132673 4.655778 12.617590 12.510039 48 H 9.760299 8.770314 4.633495 10.982255 10.094815 21 22 23 24 25 21 C 0.000000 22 C 6.832496 0.000000 23 C 4.757265 8.824202 0.000000 24 C 7.930635 2.537266 9.767600 0.000000 25 C 2.090772 7.697359 5.220506 8.159247 0.000000 26 C 9.010108 3.023618 11.071116 1.401142 9.319399 27 C 8.100676 3.767098 9.712832 1.400675 7.982154 28 C 10.086637 4.405656 12.173444 2.421832 10.193486 29 C 9.280825 4.948652 10.947451 2.421699 8.982674 30 C 10.208285 5.204416 12.117055 2.791998 10.039812 31 C 11.470957 6.618698 13.394318 4.230428 11.158920 32 H 4.770978 4.231480 4.836493 5.696973 5.925690 33 H 3.246691 3.812805 6.102494 4.687497 3.888001 34 H 2.643427 4.438656 5.188986 5.966909 4.134341 35 H 6.320280 4.867115 5.699638 4.857069 6.509581 36 H 5.985490 5.799234 4.305758 6.371782 6.460771 37 H 6.875947 4.680699 5.931766 5.329451 7.535745 38 H 3.771180 5.617345 5.061849 5.617814 3.252453 39 H 4.682227 7.215300 3.372761 7.353004 4.242702 40 H 4.579662 8.521732 2.162815 9.985250 5.828908 41 H 5.643974 9.387501 2.141176 9.781012 5.305457 42 H 1.081179 6.856482 4.881009 8.269841 3.151687 43 H 7.551446 1.079865 9.794480 2.942234 8.482369 44 H 3.134986 8.547043 5.754678 8.771654 1.080450 45 H 9.151638 2.727668 11.316441 2.161718 9.682612 46 H 7.459303 4.030348 8.801623 2.146145 7.225916 47 H 10.958986 5.069922 13.168291 3.406347 11.127554 48 H 9.613190 5.890997 11.099319 3.406476 9.090874 26 27 28 29 30 26 C 0.000000 27 C 2.416196 0.000000 28 C 1.385810 2.791098 0.000000 29 C 2.790256 1.386878 2.427754 0.000000 30 C 2.407524 2.408020 1.399990 1.398940 0.000000 31 C 3.722101 3.723228 2.455828 2.455827 1.438430 32 H 6.806906 6.149515 8.076324 7.528576 8.390772 33 H 5.784357 4.969985 6.884033 6.213488 7.067727 34 H 6.995344 6.436917 8.228007 7.757803 8.563147 35 H 6.180338 4.650068 7.119035 5.833473 6.969615 36 H 7.650774 6.339440 8.706367 7.574398 8.672238 37 H 6.464883 5.525569 7.556456 6.766345 7.686951 38 H 6.953946 5.264167 7.816198 6.353160 7.554082 39 H 8.743188 6.943925 9.629059 8.023134 9.308622 40 H 11.155862 10.228902 12.391317 11.560720 12.576008 41 H 11.161984 9.421551 12.093498 10.501077 11.792571 42 H 9.280043 8.600796 10.436338 9.835848 10.688003 43 H 2.916879 4.305205 4.248290 5.303694 5.278869 44 H 9.938092 8.450977 10.711207 9.342478 10.437931 45 H 1.084571 3.403675 2.134157 3.874703 3.386239 46 H 3.393896 1.083586 3.874598 2.149180 3.394931 47 H 2.149515 3.875180 1.084118 3.408315 2.156269 48 H 3.874440 2.150728 3.408208 1.084214 2.154819 31 32 33 34 35 31 C 0.000000 32 H 9.800250 0.000000 33 H 8.393764 3.331230 0.000000 34 H 9.942304 2.564243 1.782799 0.000000 35 H 8.218217 3.061714 4.263611 4.697417 0.000000 36 H 9.956409 2.504213 4.745650 4.523696 1.777708 37 H 8.999379 2.488929 4.907924 4.832398 1.774793 38 H 8.734731 4.038598 2.563247 3.505317 3.447341 39 H 10.465770 4.296976 4.512902 4.670379 3.443738 40 H 13.941357 4.520561 6.127623 4.696670 6.460089 41 H 12.942955 5.782088 6.577535 6.218115 5.488100 42 H 11.997474 4.679154 3.638093 2.535569 6.706024 43 H 6.621535 5.167924 4.627708 5.200295 5.929752 44 H 11.468811 6.865893 4.777366 5.186090 7.123883 45 H 4.587830 6.828920 5.986821 6.997578 6.639064 46 H 4.602101 5.586912 4.469830 5.938978 3.804278 47 H 2.673667 8.952946 7.777519 9.067219 8.135566 48 H 2.673174 8.063932 6.701479 8.299513 6.059251 36 37 38 39 40 36 H 0.000000 37 H 1.774222 0.000000 38 H 3.960440 4.799253 0.000000 39 H 3.087129 4.627536 2.395565 0.000000 40 H 4.983767 6.205616 5.991082 4.955609 0.000000 41 H 4.457082 6.227365 4.731005 2.502844 4.297047 42 H 6.206706 6.992280 4.581988 5.346319 4.208912 43 H 6.843967 5.658365 6.595122 8.270101 9.362190 44 H 7.147218 8.296861 3.770052 4.604743 6.604575 45 H 7.954401 6.669397 7.473035 9.247221 11.194899 46 H 5.518284 4.929739 4.346406 5.922163 9.466490 47 H 9.688820 8.464837 8.849398 10.688639 13.299389 48 H 7.826577 7.186307 6.447734 8.001929 11.901032 41 42 43 44 45 41 H 0.000000 42 H 6.127966 0.000000 43 H 10.429641 7.507045 0.000000 44 H 5.509737 4.167954 9.335235 0.000000 45 H 11.600493 9.299908 2.266515 10.380450 0.000000 46 H 8.399386 8.025999 4.774197 7.663688 4.294661 47 H 13.146782 11.262166 4.704613 11.655428 2.461955 48 H 10.445418 10.258383 6.323840 9.336600 4.958855 46 47 48 46 H 0.000000 47 H 4.958698 0.000000 48 H 2.485773 4.300618 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2892727 0.0617300 0.0598285 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3107.3925773908 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : TetraHydroFuran, Eps= 7.425700 Eps(inf)= 1.974025 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-44069.chk" B after Tr= 0.000428 0.000145 -0.000220 Rot= 1.000000 -0.000005 -0.000012 -0.000010 Ang= -0.00 deg. ExpMin= 1.17D-01 ExpMax= 2.19D+04 ExpMxC= 3.30D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 1009 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 1009 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= 41425968. Iteration 1 A*A^-1 deviation from unit magnitude is 3.66D-15 for 803. Iteration 1 A*A^-1 deviation from orthogonality is 2.43D-15 for 1345 233. Iteration 1 A^-1*A deviation from unit magnitude is 3.66D-15 for 803. Iteration 1 A^-1*A deviation from orthogonality is 2.66D-15 for 2278 86. Error on total polarization charges = 0.00946 SCF Done: E(RM062X) = -1794.87932462 A.U. after 10 cycles NFock= 10 Conv=0.84D-08 -V/T= 2.0070 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000038739 0.000000661 0.000002565 2 9 0.000002151 -0.000003515 -0.000000229 3 9 0.000002757 0.000001735 0.000001101 4 8 0.000005034 -0.000002002 0.000005535 5 7 0.000012425 0.000007815 0.000017042 6 7 0.000003209 0.000007094 -0.000011950 7 7 -0.000001379 -0.000002050 -0.000000070 8 7 0.000000569 -0.000004447 0.000005668 9 7 -0.035992356 -0.010323862 0.016841733 10 6 0.000001875 0.000003229 -0.000005692 11 6 -0.000000716 -0.000001900 -0.000004038 12 6 -0.000002237 -0.000004890 -0.000004230 13 6 -0.000003645 0.000008633 0.000007333 14 6 0.000008515 -0.000002258 -0.000001942 15 6 0.000018633 -0.000001060 -0.000016215 16 6 -0.000002124 0.000003416 0.000000295 17 6 0.000001447 -0.000006591 -0.000002140 18 6 0.000013953 0.000000047 -0.000043842 19 6 0.000000867 -0.000000498 0.000000364 20 6 0.000000585 0.000002579 0.000000290 21 6 -0.000008035 -0.000006017 -0.000001218 22 6 -0.000012514 -0.000000109 0.000027788 23 6 -0.000002629 0.000000122 -0.000000210 24 6 -0.000100344 -0.000023191 0.000046728 25 6 -0.000000014 -0.000001088 0.000003736 26 6 0.000168609 0.000017607 -0.000007759 27 6 0.000101714 0.000058301 -0.000114385 28 6 -0.000012492 -0.000136645 0.000418493 29 6 -0.000373757 0.000029038 -0.000246226 30 6 0.000899931 0.000257380 -0.000415097 31 6 0.035218845 0.010107238 -0.016481573 32 1 -0.000007927 0.000001207 -0.000007915 33 1 -0.000000025 0.000002540 -0.000000844 34 1 0.000003191 -0.000003529 0.000002185 35 1 -0.000002814 0.000003522 -0.000003907 36 1 0.000000402 0.000000355 0.000000879 37 1 0.000002288 0.000001396 -0.000004747 38 1 -0.000005854 0.000001625 -0.000002152 39 1 -0.000001005 0.000003455 0.000000498 40 1 0.000000304 -0.000001153 -0.000000109 41 1 -0.000000277 0.000002917 0.000000741 42 1 0.000001858 -0.000000820 0.000004983 43 1 0.000001882 -0.000004335 0.000003214 44 1 -0.000000345 0.000000977 0.000005812 45 1 0.000019660 0.000002100 -0.000013168 46 1 0.000013136 0.000005769 -0.000010953 47 1 -0.000009488 -0.000001148 -0.000006897 48 1 -0.000002604 0.000000349 0.000010522 ------------------------------------------------------------------- Cartesian Forces: Max 0.035992356 RMS 0.004788123 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.041057564 RMS 0.002547116 Search for a local minimum. Step number 199 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 63 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Use linear search instead of GDIIS. Skip linear search -- no minimum in search direction. Steepest descent instead of Quadratic search. Steepest descent step scaled to max of 0.05000. Iteration 1 RMS(Cart)= 0.00313874 RMS(Int)= 0.00000014 Iteration 2 RMS(Cart)= 0.00000028 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29785 0.00002 0.00000 0.00002 0.00002 3.29787 R2 3.24216 -0.00004 0.00000 -0.00005 -0.00005 3.24211 R3 2.55464 0.00000 0.00000 0.00000 0.00000 2.55464 R4 2.53214 -0.00000 0.00000 -0.00000 -0.00000 2.53213 R5 2.65869 -0.00000 0.00000 -0.00000 -0.00000 2.65868 R6 1.83934 0.00000 0.00000 0.00000 0.00000 1.83934 R7 2.54914 0.00000 0.00000 0.00000 0.00000 2.54914 R8 2.74125 -0.00000 0.00000 -0.00001 -0.00001 2.74124 R9 2.53556 0.00000 0.00000 0.00000 0.00000 2.53556 R10 2.44882 -0.00002 0.00000 -0.00003 -0.00003 2.44879 R11 2.60882 -0.00002 0.00000 -0.00002 -0.00002 2.60880 R12 2.49834 -0.00000 0.00000 -0.00000 -0.00000 2.49834 R13 2.49886 -0.00000 0.00000 -0.00000 -0.00000 2.49886 R14 2.56131 0.00000 0.00000 0.00000 0.00000 2.56131 R15 2.22104 -0.04106 0.00000 -0.05000 -0.05000 2.17104 R16 2.93984 -0.00000 0.00000 -0.00000 -0.00000 2.93984 R17 2.92472 0.00000 0.00000 0.00000 0.00000 2.92472 R18 2.89469 -0.00000 0.00000 -0.00000 -0.00000 2.89469 R19 2.89268 0.00000 0.00000 0.00000 0.00000 2.89268 R20 2.84857 -0.00000 0.00000 -0.00001 -0.00001 2.84856 R21 2.06948 -0.00000 0.00000 -0.00000 -0.00000 2.06948 R22 2.06506 0.00000 0.00000 0.00000 0.00000 2.06506 R23 2.05967 0.00000 0.00000 0.00000 0.00000 2.05967 R24 2.63333 -0.00000 0.00000 -0.00000 -0.00000 2.63333 R25 2.63704 0.00000 0.00000 0.00000 0.00000 2.63704 R26 2.06065 0.00000 0.00000 0.00000 0.00000 2.06065 R27 2.06427 -0.00000 0.00000 -0.00000 -0.00000 2.06427 R28 2.06364 -0.00000 0.00000 -0.00000 -0.00000 2.06364 R29 2.61507 -0.00000 0.00000 -0.00000 -0.00000 2.61507 R30 2.63055 -0.00000 0.00000 -0.00000 -0.00000 2.63055 R31 2.04781 -0.00000 0.00000 -0.00000 -0.00000 2.04781 R32 2.58573 0.00001 0.00000 0.00002 0.00002 2.58574 R33 2.78755 -0.00008 0.00000 -0.00010 -0.00010 2.78746 R34 2.62053 0.00000 0.00000 0.00000 0.00000 2.62053 R35 2.04592 -0.00000 0.00000 -0.00000 -0.00000 2.04592 R36 2.61807 0.00000 0.00000 0.00000 0.00000 2.61807 R37 2.04693 -0.00000 0.00000 -0.00000 -0.00000 2.04693 R38 2.04313 0.00000 0.00000 0.00000 0.00000 2.04313 R39 2.04065 0.00000 0.00000 0.00001 0.00001 2.04065 R40 2.64777 0.00013 0.00000 0.00015 0.00015 2.64793 R41 2.64689 0.00012 0.00000 0.00015 0.00015 2.64704 R42 2.04175 -0.00000 0.00000 -0.00000 -0.00000 2.04175 R43 2.61880 -0.00016 0.00000 -0.00019 -0.00019 2.61861 R44 2.04954 -0.00001 0.00000 -0.00002 -0.00002 2.04953 R45 2.62082 -0.00015 0.00000 -0.00019 -0.00019 2.62063 R46 2.04768 -0.00001 0.00000 -0.00001 -0.00001 2.04767 R47 2.64560 0.00030 0.00000 0.00037 0.00037 2.64597 R48 2.04869 -0.00001 0.00000 -0.00001 -0.00001 2.04867 R49 2.64361 0.00031 0.00000 0.00038 0.00038 2.64399 R50 2.04887 -0.00001 0.00000 -0.00001 -0.00001 2.04885 R51 2.71824 -0.00088 0.00000 -0.00107 -0.00107 2.71716 A1 1.56069 0.00000 0.00000 0.00001 0.00001 1.56070 A2 1.87639 -0.00000 0.00000 -0.00000 -0.00000 1.87639 A3 2.09760 -0.00000 0.00000 -0.00000 -0.00000 2.09760 A4 1.91306 0.00000 0.00000 0.00000 0.00000 1.91306 A5 2.26402 0.00000 0.00000 0.00000 0.00000 2.26402 A6 1.95077 -0.00002 0.00000 -0.00003 -0.00003 1.95074 A7 1.79294 -0.00000 0.00000 -0.00000 -0.00000 1.79293 A8 1.79177 0.00000 0.00000 0.00000 0.00000 1.79177 A9 1.87142 -0.00000 0.00000 -0.00000 -0.00000 1.87141 A10 1.90144 -0.00000 0.00000 -0.00000 -0.00000 1.90144 A11 1.92967 0.00000 0.00000 0.00000 0.00000 1.92967 A12 1.92138 0.00000 0.00000 0.00000 0.00000 1.92138 A13 1.91066 -0.00000 0.00000 -0.00000 -0.00000 1.91065 A14 1.92847 -0.00000 0.00000 -0.00000 -0.00000 1.92847 A15 1.94036 0.00000 0.00000 0.00000 0.00000 1.94036 A16 1.94837 -0.00000 0.00000 -0.00000 -0.00000 1.94837 A17 1.85792 0.00000 0.00000 0.00000 0.00000 1.85792 A18 1.92055 -0.00000 0.00000 -0.00000 -0.00000 1.92055 A19 1.91220 -0.00000 0.00000 -0.00000 -0.00000 1.91220 A20 1.88231 0.00000 0.00000 0.00000 0.00000 1.88231 A21 1.92777 -0.00000 0.00000 -0.00000 -0.00000 1.92777 A22 1.89947 -0.00000 0.00000 -0.00000 -0.00000 1.89947 A23 1.87787 0.00000 0.00000 0.00000 0.00000 1.87787 A24 1.89337 0.00000 0.00000 0.00000 0.00000 1.89337 A25 1.95315 0.00000 0.00000 0.00000 0.00000 1.95315 A26 1.91162 -0.00000 0.00000 -0.00000 -0.00000 1.91162 A27 2.13273 -0.00000 0.00000 -0.00000 -0.00000 2.13272 A28 2.11511 0.00000 0.00000 0.00000 0.00000 2.11511 A29 2.03535 0.00000 0.00000 0.00000 0.00000 2.03535 A30 1.91672 0.00000 0.00000 0.00000 0.00000 1.91672 A31 1.92915 -0.00000 0.00000 -0.00000 -0.00000 1.92915 A32 1.91892 0.00000 0.00000 0.00000 0.00000 1.91892 A33 1.90343 0.00000 0.00000 0.00000 0.00000 1.90343 A34 1.89926 -0.00000 0.00000 -0.00000 -0.00000 1.89926 A35 1.89592 0.00000 0.00000 0.00000 0.00000 1.89592 A36 1.98865 0.00001 0.00000 0.00001 0.00001 1.98866 A37 2.11414 0.00000 0.00000 0.00000 0.00000 2.11414 A38 2.18039 -0.00001 0.00000 -0.00001 -0.00001 2.18038 A39 2.07460 -0.00000 0.00000 -0.00000 -0.00000 2.07459 A40 2.04854 0.00000 0.00000 0.00000 0.00000 2.04854 A41 2.16002 -0.00000 0.00000 -0.00000 -0.00000 2.16002 A42 2.12733 -0.00000 0.00000 -0.00000 -0.00000 2.12733 A43 2.06257 0.00000 0.00000 0.00000 0.00000 2.06257 A44 2.09325 0.00000 0.00000 0.00000 0.00000 2.09325 A45 2.00320 0.00003 0.00000 0.00004 0.00004 2.00324 A46 2.07572 -0.00002 0.00000 -0.00003 -0.00003 2.07569 A47 2.20425 -0.00001 0.00000 -0.00001 -0.00001 2.20423 A48 2.04233 -0.00000 0.00000 -0.00000 -0.00000 2.04233 A49 2.11491 0.00000 0.00000 0.00000 0.00000 2.11491 A50 2.12594 0.00000 0.00000 0.00000 0.00000 2.12594 A51 2.06721 -0.00000 0.00000 -0.00000 -0.00000 2.06721 A52 2.12494 -0.00000 0.00000 -0.00000 -0.00000 2.12494 A53 2.09104 0.00000 0.00000 0.00000 0.00000 2.09104 A54 1.92546 -0.00000 0.00000 -0.00000 -0.00000 1.92546 A55 2.13947 0.00000 0.00000 0.00000 0.00000 2.13947 A56 2.21823 0.00000 0.00000 0.00000 0.00000 2.21823 A57 1.92144 -0.00002 0.00000 -0.00002 -0.00002 1.92142 A58 2.10989 0.00001 0.00000 0.00001 0.00001 2.10990 A59 2.25182 0.00001 0.00000 0.00002 0.00002 2.25184 A60 2.06681 -0.00000 0.00000 -0.00000 -0.00000 2.06681 A61 2.08225 -0.00000 0.00000 -0.00000 -0.00000 2.08225 A62 2.13413 0.00000 0.00000 0.00000 0.00000 2.13413 A63 2.11852 -0.00004 0.00000 -0.00004 -0.00004 2.11848 A64 2.08481 -0.00006 0.00000 -0.00007 -0.00007 2.08474 A65 2.07985 0.00009 0.00000 0.00011 0.00011 2.07996 A66 2.00136 0.00000 0.00000 0.00000 0.00000 2.00136 A67 2.12466 -0.00000 0.00000 -0.00000 -0.00000 2.12466 A68 2.15715 0.00000 0.00000 0.00000 0.00000 2.15715 A69 2.10630 0.00001 0.00000 0.00001 0.00001 2.10631 A70 2.09968 0.00001 0.00000 0.00002 0.00002 2.09970 A71 2.07714 -0.00002 0.00000 -0.00003 -0.00003 2.07711 A72 2.10535 0.00001 0.00000 0.00001 0.00001 2.10536 A73 2.07628 0.00001 0.00000 0.00001 0.00001 2.07630 A74 2.10155 -0.00002 0.00000 -0.00003 -0.00003 2.10152 A75 2.08715 -0.00009 0.00000 -0.00011 -0.00011 2.08704 A76 2.10297 0.00004 0.00000 0.00005 0.00005 2.10302 A77 2.09305 0.00005 0.00000 0.00006 0.00006 2.09311 A78 2.08784 -0.00009 0.00000 -0.00011 -0.00011 2.08773 A79 2.10325 0.00005 0.00000 0.00005 0.00005 2.10331 A80 2.09209 0.00005 0.00000 0.00006 0.00006 2.09215 A81 2.09985 0.00007 0.00000 0.00009 0.00009 2.09994 A82 2.09103 -0.00004 0.00000 -0.00005 -0.00005 2.09098 A83 2.09230 -0.00003 0.00000 -0.00004 -0.00004 2.09226 A84 3.14138 -0.00000 0.00000 -0.00000 -0.00000 3.14138 A85 3.14155 -0.00000 0.00000 -0.00000 -0.00000 3.14154 D1 0.00634 -0.00000 0.00000 -0.00000 -0.00000 0.00634 D2 -3.13703 -0.00000 0.00000 -0.00000 -0.00000 -3.13703 D3 -0.00627 0.00000 0.00000 0.00000 0.00000 -0.00627 D4 3.12702 -0.00000 0.00000 -0.00000 -0.00000 3.12702 D5 -2.89464 -0.00001 0.00000 -0.00001 -0.00001 -2.89464 D6 -0.81568 -0.00000 0.00000 -0.00000 -0.00000 -0.81569 D7 1.30676 -0.00000 0.00000 -0.00000 -0.00000 1.30675 D8 3.02923 -0.00000 0.00000 -0.00000 -0.00000 3.02922 D9 0.01428 0.00000 0.00000 0.00000 0.00000 0.01429 D10 -1.02110 0.00000 0.00000 0.00000 0.00000 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0.00000 0.02092 D103 0.00793 0.00000 0.00000 0.00000 0.00000 0.00793 D104 -3.12077 0.00000 0.00000 0.00000 0.00000 -3.12077 D105 3.13517 -0.00000 0.00000 -0.00000 -0.00000 3.13517 D106 -0.00373 -0.00000 0.00000 -0.00000 -0.00000 -0.00373 D107 -0.00633 -0.00000 0.00000 -0.00000 -0.00000 -0.00633 D108 3.13795 -0.00000 0.00000 -0.00000 -0.00000 3.13795 D109 -0.00424 0.00000 0.00000 0.00000 0.00000 -0.00424 D110 -3.13944 0.00000 0.00000 0.00000 0.00000 -3.13944 D111 3.12462 -0.00000 0.00000 -0.00000 -0.00000 3.12462 D112 -0.01057 -0.00000 0.00000 -0.00000 -0.00000 -0.01057 D113 0.00109 0.00000 0.00000 0.00000 0.00000 0.00109 D114 -3.13892 0.00000 0.00000 0.00000 0.00000 -3.13892 D115 3.13995 0.00000 0.00000 0.00000 0.00000 3.13995 D116 -0.00006 0.00000 0.00000 0.00000 0.00000 -0.00006 D117 -0.00111 -0.00000 0.00000 -0.00000 -0.00000 -0.00111 D118 -3.13966 -0.00000 0.00000 -0.00000 -0.00000 -3.13966 D119 3.13412 -0.00000 0.00000 -0.00000 -0.00000 3.13412 D120 -0.00442 -0.00000 0.00000 -0.00000 -0.00000 -0.00442 D121 0.00268 0.00000 0.00000 0.00000 0.00000 0.00268 D122 3.14122 0.00000 0.00000 0.00000 0.00000 3.14122 D123 -3.14048 -0.00000 0.00000 -0.00000 -0.00000 -3.14048 D124 -0.00194 0.00000 0.00000 0.00000 0.00000 -0.00194 Item Value Threshold Converged? Maximum Force 0.041058 0.000002 NO RMS Force 0.002547 0.000001 NO Maximum Displacement 0.044421 0.000006 NO RMS Displacement 0.003139 0.000004 NO Predicted change in Energy=-1.966008D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.754913 -1.551716 2.612729 2 9 0 -3.554951 -0.922261 1.741265 3 9 0 -6.939134 -0.985716 -1.489389 4 8 0 -0.783769 0.306331 -1.223028 5 7 0 -2.201274 2.003558 0.785939 6 7 0 1.568761 -1.038723 0.238970 7 7 0 -1.991906 2.743098 -0.322620 8 7 0 -3.826620 3.466150 0.769064 9 7 0 8.686211 0.778768 -1.728348 10 6 0 -1.506190 -0.180082 -0.118076 11 6 0 -0.867461 -1.539326 0.287720 12 6 0 -1.385721 0.832495 1.046202 13 6 0 -2.976218 -0.397424 -0.489835 14 6 0 -0.780454 -2.488799 -0.909821 15 6 0 0.497900 -1.351495 0.898250 16 6 0 -3.934427 -0.763016 0.453570 17 6 0 -3.420628 -0.238298 -1.803033 18 6 0 2.667743 -0.933139 1.067777 19 6 0 -5.269994 -0.966764 0.153998 20 6 0 -4.752529 -0.433796 -2.157374 21 6 0 -3.304194 2.437351 1.414997 22 6 0 2.413556 -1.173518 2.390613 23 6 0 -5.652448 -0.794731 -1.167795 24 6 0 3.972449 -0.574411 0.480532 25 6 0 -2.990352 3.608981 -0.287977 26 6 0 5.155768 -0.656958 1.226432 27 6 0 4.033009 -0.141728 -0.850342 28 6 0 6.372564 -0.307293 0.663106 29 6 0 5.245535 0.208922 -1.424783 30 6 0 6.418845 0.127973 -0.666901 31 6 0 7.679126 0.489731 -1.257044 32 1 0 -1.520432 -1.972765 1.052607 33 1 0 -0.340931 1.141720 1.129665 34 1 0 -1.715840 0.404879 1.992835 35 1 0 -0.119402 -2.067936 -1.668083 36 1 0 -1.769289 -2.646422 -1.346417 37 1 0 -0.381744 -3.454325 -0.591518 38 1 0 -1.021996 1.242864 -1.339372 39 1 0 -2.694828 0.037483 -2.558989 40 1 0 -5.980290 -1.246187 0.921817 41 1 0 -5.094773 -0.311273 -3.177746 42 1 0 -3.672953 1.982602 2.323935 43 1 0 3.092295 -1.142485 3.229936 44 1 0 -3.111626 4.367244 -1.048043 45 1 0 5.132630 -1.008024 2.252343 46 1 0 3.116305 -0.082432 -1.425048 47 1 0 7.286484 -0.374226 1.242386 48 1 0 5.289878 0.545933 -2.454328 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.441913 0.000000 3 F 8.737625 4.679086 0.000000 4 O 4.531325 4.239802 6.295146 0.000000 5 N 4.971536 3.362366 6.046503 2.987616 0.000000 6 N 2.561296 5.340681 8.681838 3.079124 4.875223 7 N 5.882747 4.487492 6.304004 2.864989 1.348946 8 N 7.040491 4.503013 5.882811 4.817866 2.186598 9 N 9.337108 12.836578 15.726472 9.495212 11.240955 10 C 3.801482 2.864506 5.660956 1.406915 2.463466 11 C 2.835122 3.117076 6.350577 2.386591 3.818286 12 C 3.566621 2.875385 6.369891 2.405952 1.450603 13 C 4.987949 2.363936 4.129152 2.416543 2.827163 14 C 3.955228 4.144892 6.365886 2.812625 5.007554 15 C 1.745160 4.161792 7.819469 2.981758 4.307497 16 C 5.222444 1.351858 3.585101 3.725739 3.281497 17 C 6.217649 3.612187 3.610664 2.754279 3.635315 18 C 2.535435 6.259043 9.941526 4.324003 5.693061 19 C 6.533532 2.337257 2.342458 4.862427 4.317315 20 C 7.371265 4.107575 2.352033 4.143893 4.594854 21 C 5.815803 3.384718 5.776299 4.225277 1.341761 22 C 1.715652 6.008981 10.127314 5.046904 5.827988 23 C 7.477945 3.588647 1.339947 4.991936 4.853669 24 C 3.981698 7.640169 11.095603 5.128297 6.697316 25 C 7.005276 4.996873 6.176367 4.080543 2.086461 26 C 4.699993 8.729952 12.400420 6.496605 7.835716 27 C 4.972609 8.056227 11.023095 4.851907 6.793081 28 C 6.075163 10.004807 13.501659 7.426111 8.880642 29 C 6.290233 9.420827 12.243263 6.033464 7.972638 30 C 6.757029 10.314013 13.429534 7.226253 8.940638 31 C 8.190688 11.712731 14.694368 8.464950 10.202340 32 H 2.790781 2.391041 6.066164 3.303856 4.042994 33 H 3.264192 3.868332 7.410919 2.535577 2.078891 34 H 3.212033 2.281867 6.429809 3.349664 2.061073 35 H 4.399575 4.973854 6.907379 2.505314 5.189748 36 H 4.821288 3.961704 5.431913 3.115321 5.133796 37 H 3.896037 4.682143 7.063963 3.834444 5.915789 38 H 5.156179 4.538055 6.324681 0.973336 2.546821 39 H 6.416613 4.489220 4.495010 2.347172 3.911213 40 H 6.950934 2.580444 2.607900 5.832195 4.986007 41 H 8.323889 5.190474 2.589805 4.773585 5.426009 42 H 5.672813 2.965073 5.832692 4.872189 2.128782 43 H 2.451891 6.815462 11.087208 6.078802 6.625148 44 H 7.961499 5.996302 6.595361 4.684075 3.127178 45 H 4.426045 8.703023 12.638376 6.986380 8.062637 46 H 4.902918 7.432126 10.096134 3.924605 6.125068 47 H 6.776853 10.866735 14.498439 8.465838 9.791821 48 H 7.116255 9.898969 12.362273 6.201829 8.291040 6 7 8 9 10 6 N 0.000000 7 N 5.224547 0.000000 8 N 7.048759 2.254053 0.000000 9 N 7.604716 10.947915 13.039556 0.000000 10 C 3.212486 2.970309 4.412076 10.363272 0.000000 11 C 2.487600 4.469457 5.834647 10.035474 1.555697 12 C 3.589156 2.427248 3.601517 10.447240 1.547698 13 C 4.647500 3.295407 4.151531 11.786840 1.531805 14 C 2.990192 5.402329 6.896317 10.048120 2.546316 15 C 1.295846 4.945234 6.475172 8.859202 2.534069 16 C 5.514267 4.082731 4.242288 12.900324 2.561821 17 C 5.450179 3.622374 4.528073 12.149714 2.550988 18 C 1.380518 6.095920 7.849822 6.853532 4.403982 19 C 6.839661 4.973540 4.702378 14.190341 3.854752 20 C 6.787275 4.591298 4.962955 13.500152 3.842112 21 C 6.100148 2.198839 1.322341 12.506051 3.526199 22 C 2.315473 6.489191 7.943282 7.753932 4.758660 23 C 7.361004 5.160439 5.023961 14.435625 4.321014 24 C 2.460011 6.872004 8.788336 5.378643 5.525333 25 C 6.531793 1.322062 1.355389 12.100698 4.072910 26 C 3.739979 8.065307 9.894063 4.822453 6.812987 27 C 2.839670 6.700770 8.798468 4.823950 5.587523 28 C 4.877643 8.957728 10.875359 3.500221 7.918408 29 C 4.224140 7.747086 9.885670 3.500733 6.888004 30 C 5.070020 8.814654 10.870831 2.586726 7.949987 31 C 6.473855 9.973949 12.055968 1.148864 9.279867 32 H 3.328295 4.934865 5.914448 10.930699 2.141124 33 H 3.032258 2.720158 4.205120 9.475719 2.159131 34 H 3.993573 3.302243 3.914637 11.053943 2.200472 35 H 2.747003 5.335034 7.092902 9.254522 2.808861 36 H 4.029979 5.490414 6.787592 11.008873 2.767829 37 H 3.213925 6.408820 7.849288 10.071706 3.494166 38 H 3.795896 2.055532 4.153843 9.727074 1.936694 39 H 5.212004 3.579916 4.910463 11.435363 2.723646 40 H 7.582709 5.776696 5.183410 15.040946 4.715456 41 H 7.523683 5.206603 5.608427 13.899800 4.717703 42 H 6.399300 3.226225 2.154565 13.062126 3.916054 43 H 3.358244 7.318982 8.669878 7.718010 5.769010 44 H 7.265460 2.101872 2.150597 12.350261 4.911256 45 H 4.093382 8.453423 10.123562 5.627297 7.097768 46 H 2.465430 5.940773 8.100047 5.644245 4.804703 47 H 5.843010 9.912390 11.767481 3.480501 8.899420 48 H 4.859187 7.899119 10.100913 3.480853 7.222999 11 12 13 14 15 11 C 0.000000 12 C 2.543507 0.000000 13 C 2.520991 2.530176 0.000000 14 C 1.530743 3.901714 3.061310 0.000000 15 C 1.507394 2.887859 3.860898 2.489331 0.000000 16 C 3.168035 3.064763 1.393497 3.845088 4.493280 17 C 3.547195 3.661364 1.395461 3.582332 4.887842 18 C 3.670642 4.421369 5.879408 4.268610 2.216298 19 C 4.441623 4.372749 2.449506 4.858423 5.828424 20 C 4.721699 4.816824 2.436655 4.642931 6.143779 21 C 4.798164 2.528262 3.431020 6.003415 5.392429 22 C 3.914210 4.501781 6.160273 4.777501 2.434863 23 C 5.056585 5.074900 2.789209 5.164566 6.511936 24 C 4.938923 5.568604 7.018327 5.309241 3.584806 25 C 5.598496 3.473290 4.011511 6.515616 6.179106 26 C 6.159467 6.711336 8.315175 6.569471 4.720786 27 C 5.221405 5.823112 7.023149 5.355530 4.125301 28 C 7.353691 7.850915 9.420038 7.641906 5.971375 29 C 6.584660 7.104095 8.296927 6.622343 5.511027 30 C 7.535346 8.021367 9.411408 7.663968 6.300485 31 C 8.918941 9.359161 10.719702 8.975338 7.720454 32 H 1.095122 2.808500 2.641996 2.159856 2.117419 33 H 2.859041 1.092783 3.454922 4.187284 2.640702 34 H 2.721599 1.089931 2.897567 4.204013 3.030447 35 H 2.159673 4.169342 3.512874 1.090448 2.735035 36 H 2.170106 4.239648 2.692286 1.092363 3.443184 37 H 2.162453 4.697545 4.010771 1.092029 2.723064 38 H 3.226747 2.447787 2.689097 3.764062 3.748031 39 H 3.732205 3.917041 2.133007 3.573049 4.906656 40 H 5.160332 5.044447 3.426019 5.651307 6.479088 41 H 5.602476 5.736463 3.423530 5.338394 6.998128 42 H 4.941755 2.861254 3.750635 6.230341 5.526734 43 H 4.949119 5.359279 7.156722 5.826520 3.494472 44 H 6.458183 4.456351 4.799166 7.242844 7.037095 45 H 6.335859 6.879767 8.581713 6.867061 4.840688 46 H 4.574550 5.216552 6.171927 4.608773 3.723477 47 H 8.291903 8.757957 10.407891 8.612717 6.867195 48 H 7.055491 7.543173 8.548538 6.960174 6.148419 16 17 18 19 20 16 C 0.000000 17 C 2.373094 0.000000 18 C 6.632860 6.767024 0.000000 19 C 1.383834 2.789407 7.990231 0.000000 20 C 2.755849 1.392026 8.106255 2.427811 0.000000 21 C 3.400571 4.186689 6.866206 4.128254 4.806557 22 C 6.649626 7.245619 1.368316 8.005131 8.519633 23 C 2.362504 2.386245 8.616409 1.386724 1.385422 24 C 7.909170 7.745013 1.475059 9.256528 9.116115 25 C 4.533820 4.157173 7.381256 5.131233 4.789985 26 C 9.123607 9.105356 2.508330 10.485352 10.472550 27 C 8.097297 7.514896 2.483841 9.393362 8.887031 28 C 10.319188 10.099169 3.779040 11.672328 11.477752 29 C 9.420433 8.685934 3.763266 10.698184 10.045449 30 C 10.451773 9.911618 4.266829 11.768657 11.284356 31 C 11.805515 11.136996 5.704675 13.106950 12.498382 32 H 2.765811 3.843670 4.315305 3.984815 4.808207 33 H 4.122904 4.470985 3.655268 5.449156 5.722681 34 H 2.942014 4.210534 4.675663 4.230217 5.210479 35 H 4.556165 3.776756 4.067047 5.573254 4.937174 36 H 3.387475 2.955415 5.333941 4.162623 3.801721 37 H 4.577871 4.587528 4.290572 5.535228 5.538887 38 H 3.964902 2.856966 4.913606 5.015785 4.170994 39 H 3.354536 1.083655 6.546197 3.873021 2.148844 40 H 2.153663 3.872017 8.654927 1.082655 3.413033 41 H 3.838871 2.167469 8.869488 3.400131 1.083191 42 H 3.332425 4.693393 7.091114 3.994738 5.204479 43 H 7.564855 8.280489 2.213369 8.911799 9.542883 44 H 5.408458 4.677233 8.122306 5.878359 5.193570 45 H 9.247007 9.497198 2.735777 10.612226 10.839359 46 H 7.328384 6.549707 2.671907 8.579361 7.910645 47 H 11.255320 11.132623 4.655711 12.617482 12.509986 48 H 9.759970 8.769955 4.633408 10.981917 10.094453 21 22 23 24 25 21 C 0.000000 22 C 6.832486 0.000000 23 C 4.757254 8.824181 0.000000 24 C 7.930540 2.537220 9.767505 0.000000 25 C 2.090773 7.697360 5.220490 8.159164 0.000000 26 C 9.010064 3.023554 11.071081 1.401223 9.319384 27 C 8.100491 3.767096 9.712635 1.400753 7.981959 28 C 10.086528 4.405493 12.173360 2.421825 10.193426 29 C 9.280523 4.948585 10.947118 2.421690 8.982346 30 C 10.208085 5.204288 12.116864 2.791917 10.039620 31 C 11.470237 6.618008 13.393606 4.229779 11.158251 32 H 4.770980 4.231467 4.836477 5.696876 5.925682 33 H 3.246691 3.812809 6.102490 4.687400 3.887996 34 H 2.643427 4.438634 5.188982 5.966800 4.134338 35 H 6.320276 4.867121 5.699644 4.856995 6.509565 36 H 5.985489 5.799227 4.305762 6.371697 6.460755 37 H 6.875948 4.680693 5.931767 5.329371 7.535732 38 H 3.771176 5.617358 5.061849 5.617741 3.252439 39 H 4.682227 7.215307 3.372761 7.352937 4.242691 40 H 4.579646 8.521695 2.162815 9.985140 5.828892 41 H 5.643969 9.387496 2.141177 9.780938 5.305445 42 H 1.081179 6.856466 4.881000 8.269741 3.151688 43 H 7.551444 1.079868 9.794463 2.942210 8.482377 44 H 3.134986 8.547049 5.754660 8.771580 1.080450 45 H 9.151598 2.727613 11.316393 2.161795 9.682602 46 H 7.459086 4.030334 8.801396 2.146220 7.225698 47 H 10.958888 5.069786 13.168210 3.406366 11.127502 48 H 9.612867 5.890941 11.098966 3.406492 9.090519 26 27 28 29 30 26 C 0.000000 27 C 2.416410 0.000000 28 C 1.385710 2.791317 0.000000 29 C 2.790474 1.386779 2.428159 0.000000 30 C 2.407528 2.408028 1.400185 1.399141 0.000000 31 C 3.721543 3.722676 2.455470 2.455475 1.437862 32 H 6.806850 6.149359 8.076192 7.528314 8.390585 33 H 5.784315 4.969811 6.883918 6.213205 7.067524 34 H 6.995275 6.436747 8.227858 7.757529 8.562942 35 H 6.180331 4.649892 7.118983 5.833166 6.969437 36 H 7.650747 6.339263 8.706290 7.574093 8.672056 37 H 6.464847 5.525426 7.556359 6.766090 7.686778 38 H 6.953952 5.263965 7.816164 6.352816 7.553894 39 H 8.743198 6.943730 9.629037 8.022791 9.308449 40 H 11.155795 10.228711 12.391184 11.560407 12.575805 41 H 11.161983 9.421357 12.093468 10.500735 11.792399 42 H 9.279984 8.600620 10.436205 9.835560 10.687803 43 H 2.916793 4.305244 4.248096 5.303692 5.278763 44 H 9.938091 8.450783 10.711171 9.342147 10.437747 45 H 1.084563 3.403864 2.134042 3.874915 3.386271 46 H 3.394088 1.083582 3.874812 2.149071 3.394971 47 H 2.149452 3.875392 1.084110 3.408713 2.156474 48 H 3.874651 2.150666 3.408606 1.084207 2.155029 31 32 33 34 35 31 C 0.000000 32 H 9.799502 0.000000 33 H 8.393020 3.331242 0.000000 34 H 9.941545 2.564255 1.782799 0.000000 35 H 8.217521 3.061715 4.263610 4.697420 0.000000 36 H 9.955702 2.504208 4.745652 4.523704 1.777707 37 H 8.998674 2.488931 4.907929 4.832406 1.774793 38 H 8.734044 4.038598 2.563245 3.505317 3.447336 39 H 10.465109 4.296967 4.512908 4.670385 3.443737 40 H 13.940606 4.520548 6.127615 4.696661 6.460098 41 H 12.942302 5.782072 6.577537 6.218116 5.488102 42 H 11.996740 4.679161 3.638095 2.535572 6.706027 43 H 6.620886 5.167918 4.627718 5.200281 5.929760 44 H 11.468179 6.865883 4.777361 5.186087 7.123862 45 H 4.587343 6.828859 5.986791 6.997512 6.639051 46 H 4.601623 5.586722 4.469630 5.938773 3.804089 47 H 2.673526 8.952827 7.777420 9.067085 8.135517 48 H 2.673042 8.063668 6.701192 8.299231 6.058943 36 37 38 39 40 36 H 0.000000 37 H 1.774222 0.000000 38 H 3.960435 4.799250 0.000000 39 H 3.087118 4.627529 2.395574 0.000000 40 H 4.983781 6.205624 5.991079 4.955610 0.000000 41 H 4.457076 6.227358 4.731012 2.502843 4.297048 42 H 6.206713 6.992289 4.581987 5.346323 4.208897 43 H 6.843964 5.658362 6.595139 8.270113 9.362156 44 H 7.147196 8.296844 3.770037 4.604727 6.604558 45 H 7.954364 6.669352 7.473041 9.247221 11.194820 46 H 5.518085 4.929582 4.346181 5.921948 9.466263 47 H 9.688747 8.464747 8.849367 10.688618 13.299262 48 H 7.826266 7.186057 6.447371 8.001563 11.900702 41 42 43 44 45 41 H 0.000000 42 H 6.127964 0.000000 43 H 10.429640 7.507036 0.000000 44 H 5.509722 4.167954 9.335248 0.000000 45 H 11.600478 9.299852 2.266436 10.380454 0.000000 46 H 8.399173 8.025787 4.774219 7.663477 4.294822 47 H 13.146751 11.262045 4.704444 11.655398 2.461870 48 H 10.445052 10.258077 6.323842 9.336238 4.959058 46 47 48 46 H 0.000000 47 H 4.958905 0.000000 48 H 2.485695 4.301025 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2894192 0.0617775 0.0598761 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3108.2702988252 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : TetraHydroFuran, Eps= 7.425700 Eps(inf)= 1.974025 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-44069.chk" B after Tr= -0.000429 -0.000143 0.000224 Rot= 1.000000 0.000005 0.000012 0.000010 Ang= 0.00 deg. ExpMin= 1.17D-01 ExpMax= 2.19D+04 ExpMxC= 3.30D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 1009 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 1009 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= 41381388. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 2413. Iteration 1 A*A^-1 deviation from orthogonality is 1.89D-15 for 2783 2533. Iteration 1 A^-1*A deviation from unit magnitude is 3.44D-15 for 2413. Iteration 1 A^-1*A deviation from orthogonality is 3.49D-15 for 1473 493. Error on total polarization charges = 0.00945 SCF Done: E(RM062X) = -1794.87981434 A.U. after 10 cycles NFock= 10 Conv=0.79D-08 -V/T= 2.0070 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000019656 -0.000012773 -0.000005943 2 9 -0.000000122 -0.000003324 -0.000000695 3 9 -0.000001941 0.000001153 -0.000000151 4 8 0.000001656 0.000003745 0.000000617 5 7 0.000009823 0.000010611 0.000015798 6 7 -0.000001603 -0.000003754 0.000004252 7 7 -0.000003412 -0.000001581 0.000002868 8 7 -0.000001647 -0.000000546 0.000003417 9 7 0.020417171 0.005862316 -0.009556918 10 6 0.000003441 -0.000003715 -0.000003596 11 6 0.000003007 -0.000001206 -0.000001661 12 6 0.000001106 -0.000008538 -0.000002958 13 6 -0.000002697 0.000011971 0.000005607 14 6 0.000003702 0.000001226 -0.000001359 15 6 -0.000013577 -0.000010985 0.000018066 16 6 -0.000000071 0.000003262 0.000000904 17 6 0.000001129 -0.000006661 -0.000000630 18 6 -0.000005682 -0.000009933 0.000021845 19 6 -0.000000343 -0.000000705 -0.000000199 20 6 -0.000000973 0.000001971 0.000000652 21 6 -0.000003922 -0.000008196 -0.000002744 22 6 0.000004176 0.000013529 -0.000015607 23 6 0.000001397 0.000000726 0.000000381 24 6 0.000056385 0.000016648 -0.000028264 25 6 -0.000001435 -0.000000434 0.000004478 26 6 -0.000093526 -0.000023368 -0.000001646 27 6 -0.000059798 -0.000017587 0.000067984 28 6 0.000007032 0.000079111 -0.000239169 29 6 0.000211578 -0.000013318 0.000138563 30 6 -0.000510726 -0.000144662 0.000234049 31 6 -0.019979417 -0.005731826 0.009350427 32 1 -0.000009265 0.000001060 -0.000008394 33 1 -0.000000616 0.000000117 -0.000000724 34 1 0.000004783 -0.000003775 0.000001376 35 1 -0.000002317 0.000003168 -0.000003228 36 1 -0.000001053 -0.000001461 -0.000001876 37 1 0.000002767 0.000001539 -0.000003986 38 1 -0.000004979 -0.000001313 -0.000001785 39 1 -0.000000341 0.000003589 0.000001043 40 1 0.000000133 -0.000001205 -0.000000178 41 1 -0.000000624 0.000002852 0.000000565 42 1 0.000002186 -0.000001022 0.000004722 43 1 0.000000220 -0.000002651 -0.000004794 44 1 -0.000000481 0.000001119 0.000005842 45 1 -0.000010221 -0.000007793 0.000003310 46 1 -0.000007788 -0.000001283 0.000004963 47 1 0.000005916 -0.000001394 0.000001009 48 1 0.000000624 0.000005297 -0.000006233 ------------------------------------------------------------------- Cartesian Forces: Max 0.020417171 RMS 0.002716352 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.023292385 RMS 0.001445007 Search for a local minimum. Step number 200 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 63 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Use linear search instead of GDIIS. Skip linear search -- no minimum in search direction. Steepest descent instead of Quadratic search. Steepest descent step scaled to max of 0.05000. Iteration 1 RMS(Cart)= 0.00313727 RMS(Int)= 0.00000013 Iteration 2 RMS(Cart)= 0.00000039 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29787 -0.00001 0.00000 -0.00003 -0.00003 3.29785 R2 3.24211 0.00002 0.00000 0.00005 0.00005 3.24216 R3 2.55464 -0.00000 0.00000 -0.00000 -0.00000 2.55464 R4 2.53213 0.00000 0.00000 0.00000 0.00000 2.53214 R5 2.65868 0.00000 0.00000 0.00000 0.00000 2.65869 R6 1.83934 -0.00000 0.00000 -0.00000 -0.00000 1.83934 R7 2.54914 -0.00000 0.00000 -0.00000 -0.00000 2.54914 R8 2.74124 0.00000 0.00000 0.00001 0.00001 2.74125 R9 2.53556 -0.00000 0.00000 -0.00000 -0.00000 2.53556 R10 2.44879 0.00001 0.00000 0.00003 0.00003 2.44882 R11 2.60880 0.00001 0.00000 0.00002 0.00002 2.60882 R12 2.49834 0.00000 0.00000 0.00000 0.00000 2.49834 R13 2.49886 0.00000 0.00000 0.00000 0.00000 2.49886 R14 2.56131 -0.00000 0.00000 -0.00000 -0.00000 2.56131 R15 2.17104 0.02329 0.00000 0.05000 0.05000 2.22104 R16 2.93984 0.00000 0.00000 0.00000 0.00000 2.93984 R17 2.92472 -0.00000 0.00000 -0.00000 -0.00000 2.92472 R18 2.89469 0.00000 0.00000 0.00000 0.00000 2.89469 R19 2.89268 -0.00000 0.00000 -0.00000 -0.00000 2.89268 R20 2.84856 0.00000 0.00000 0.00001 0.00001 2.84857 R21 2.06948 0.00000 0.00000 0.00000 0.00000 2.06948 R22 2.06506 -0.00000 0.00000 -0.00000 -0.00000 2.06506 R23 2.05967 -0.00000 0.00000 -0.00000 -0.00000 2.05967 R24 2.63333 0.00000 0.00000 0.00000 0.00000 2.63333 R25 2.63704 -0.00000 0.00000 -0.00000 -0.00000 2.63704 R26 2.06065 -0.00000 0.00000 -0.00000 -0.00000 2.06065 R27 2.06427 0.00000 0.00000 0.00000 0.00000 2.06427 R28 2.06364 0.00000 0.00000 0.00000 0.00000 2.06364 R29 2.61507 0.00000 0.00000 0.00000 0.00000 2.61507 R30 2.63055 0.00000 0.00000 0.00000 0.00000 2.63055 R31 2.04781 0.00000 0.00000 0.00000 0.00000 2.04781 R32 2.58574 -0.00001 0.00000 -0.00002 -0.00002 2.58573 R33 2.78746 0.00004 0.00000 0.00009 0.00009 2.78755 R34 2.62053 -0.00000 0.00000 -0.00000 -0.00000 2.62053 R35 2.04592 0.00000 0.00000 0.00000 0.00000 2.04592 R36 2.61807 -0.00000 0.00000 -0.00000 -0.00000 2.61807 R37 2.04693 0.00000 0.00000 0.00000 0.00000 2.04693 R38 2.04313 -0.00000 0.00000 -0.00000 -0.00000 2.04313 R39 2.04065 -0.00000 0.00000 -0.00001 -0.00001 2.04065 R40 2.64793 -0.00007 0.00000 -0.00015 -0.00015 2.64777 R41 2.64704 -0.00007 0.00000 -0.00015 -0.00015 2.64689 R42 2.04175 0.00000 0.00000 0.00000 0.00000 2.04175 R43 2.61861 0.00009 0.00000 0.00019 0.00019 2.61880 R44 2.04953 0.00001 0.00000 0.00002 0.00002 2.04954 R45 2.62063 0.00009 0.00000 0.00019 0.00019 2.62082 R46 2.04767 0.00000 0.00000 0.00001 0.00001 2.04768 R47 2.64597 -0.00017 0.00000 -0.00037 -0.00037 2.64560 R48 2.04867 0.00001 0.00000 0.00001 0.00001 2.04869 R49 2.64399 -0.00018 0.00000 -0.00038 -0.00038 2.64361 R50 2.04885 0.00001 0.00000 0.00001 0.00001 2.04887 R51 2.71716 0.00050 0.00000 0.00107 0.00107 2.71824 A1 1.56070 -0.00000 0.00000 -0.00001 -0.00001 1.56069 A2 1.87639 -0.00000 0.00000 -0.00000 -0.00000 1.87639 A3 2.09760 0.00000 0.00000 0.00000 0.00000 2.09760 A4 1.91306 -0.00000 0.00000 -0.00000 -0.00000 1.91306 A5 2.26402 -0.00000 0.00000 -0.00000 -0.00000 2.26402 A6 1.95074 0.00001 0.00000 0.00003 0.00003 1.95077 A7 1.79293 0.00000 0.00000 0.00000 0.00000 1.79294 A8 1.79177 -0.00000 0.00000 -0.00000 -0.00000 1.79177 A9 1.87141 0.00000 0.00000 0.00000 0.00000 1.87142 A10 1.90144 0.00000 0.00000 0.00000 0.00000 1.90144 A11 1.92967 -0.00000 0.00000 -0.00000 -0.00000 1.92967 A12 1.92138 -0.00000 0.00000 -0.00000 -0.00000 1.92138 A13 1.91065 0.00000 0.00000 0.00000 0.00000 1.91066 A14 1.92847 0.00000 0.00000 0.00000 0.00000 1.92847 A15 1.94036 -0.00000 0.00000 -0.00000 -0.00000 1.94036 A16 1.94837 0.00000 0.00000 0.00000 0.00000 1.94837 A17 1.85792 -0.00000 0.00000 -0.00000 -0.00000 1.85791 A18 1.92055 0.00000 0.00000 0.00000 0.00000 1.92055 A19 1.91220 -0.00000 0.00000 -0.00000 -0.00000 1.91220 A20 1.88231 -0.00000 0.00000 -0.00000 -0.00000 1.88231 A21 1.92777 0.00000 0.00000 0.00000 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Maximum Force 0.023292 0.000002 NO RMS Force 0.001445 0.000001 NO Maximum Displacement 0.044399 0.000006 NO RMS Displacement 0.003137 0.000004 NO Predicted change in Energy=-7.324057D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.754117 -1.551912 2.613019 2 9 0 -3.555656 -0.922209 1.741294 3 9 0 -6.939645 -0.985549 -1.489566 4 8 0 -0.784229 0.306182 -1.222863 5 7 0 -2.201756 2.003510 0.786015 6 7 0 1.568167 -1.038953 0.239330 7 7 0 -1.992304 2.743027 -0.322543 8 7 0 -3.827037 3.466177 0.769043 9 7 0 8.709706 0.785055 -1.738572 10 6 0 -1.506735 -0.180178 -0.117941 11 6 0 -0.868100 -1.539450 0.287913 12 6 0 -1.386275 0.832406 1.046331 13 6 0 -2.976755 -0.397448 -0.489781 14 6 0 -0.781062 -2.488938 -0.909613 15 6 0 0.497231 -1.351681 0.898536 16 6 0 -3.935042 -0.762970 0.453573 17 6 0 -3.421077 -0.238328 -1.803009 18 6 0 2.667123 -0.933411 1.068197 19 6 0 -5.270603 -0.966652 0.153923 20 6 0 -4.752968 -0.433762 -2.157428 21 6 0 -3.304687 2.437361 1.415013 22 6 0 2.412813 -1.173781 2.391002 23 6 0 -5.652967 -0.794627 -1.167897 24 6 0 3.971933 -0.574729 0.481029 25 6 0 -2.990712 3.608956 -0.287959 26 6 0 5.155160 -0.657335 1.226917 27 6 0 4.032697 -0.142029 -0.849749 28 6 0 6.372064 -0.307680 0.663575 29 6 0 5.245419 0.208572 -1.424043 30 6 0 6.418530 0.127566 -0.666228 31 6 0 7.679375 0.489409 -1.256497 32 1 0 -1.521145 -1.972848 1.052760 33 1 0 -0.341472 1.141577 1.129841 34 1 0 -1.716461 0.404817 1.992952 35 1 0 -0.119941 -2.068115 -1.667837 36 1 0 -1.769877 -2.646520 -1.346274 37 1 0 -0.382419 -3.454480 -0.591274 38 1 0 -1.022408 1.242723 -1.339235 39 1 0 -2.695216 0.037397 -2.558926 40 1 0 -5.980960 -1.246019 0.921705 41 1 0 -5.095142 -0.311244 -3.177824 42 1 0 -3.673509 1.982641 2.323941 43 1 0 3.091493 -1.142777 3.230371 44 1 0 -3.111916 4.367215 -1.048041 45 1 0 5.131960 -1.008428 2.252826 46 1 0 3.116061 -0.082650 -1.424563 47 1 0 7.285949 -0.374679 1.242916 48 1 0 5.289879 0.545611 -2.453580 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.441911 0.000000 3 F 8.737617 4.679087 0.000000 4 O 4.531337 4.239809 6.295145 0.000000 5 N 4.971535 3.362356 6.046515 2.987624 0.000000 6 N 2.561290 5.340701 8.681867 3.079150 4.875220 7 N 5.882759 4.487477 6.304000 2.865001 1.348946 8 N 7.040485 4.502982 5.882815 4.817877 2.186600 9 N 9.364249 12.863255 15.751166 9.519983 11.265797 10 C 3.801480 2.864514 5.660962 1.406916 2.463470 11 C 2.835112 3.117092 6.350583 2.386595 3.818287 12 C 3.566618 2.875389 6.369903 2.405953 1.450606 13 C 4.987942 2.363937 4.129157 2.416542 2.827168 14 C 3.955216 4.144915 6.365899 2.812620 5.007556 15 C 1.745146 4.161800 7.819476 2.981775 4.307493 16 C 5.222437 1.351857 3.585104 3.725741 3.281495 17 C 6.217641 3.612187 3.610666 2.754275 3.635331 18 C 2.535470 6.259086 9.941572 4.324046 5.693076 19 C 6.533523 2.337256 2.342460 4.862427 4.317316 20 C 7.371255 4.107575 2.352035 4.143889 4.594870 21 C 5.815789 3.384694 5.776315 4.225283 1.341761 22 C 1.715677 6.008996 10.127325 5.046919 5.827985 23 C 7.477936 3.588646 1.339949 4.991934 4.853679 24 C 3.981784 7.640262 11.095700 5.128384 6.697370 25 C 7.005282 4.996848 6.176359 4.080555 2.086463 26 C 4.700077 8.730008 12.400456 6.496624 7.835732 27 C 4.972687 8.056381 11.023302 4.852101 6.793192 28 C 6.075342 10.004936 13.501746 7.426170 8.880709 29 C 6.290387 9.421090 12.243611 6.033793 7.972865 30 C 6.757195 10.314192 13.429734 7.226443 8.940778 31 C 8.191420 11.713469 14.695087 8.465654 10.202995 32 H 2.790773 2.391057 6.066162 3.303858 4.042995 33 H 3.264202 3.868341 7.410928 2.535574 2.078894 34 H 3.212013 2.281878 6.429829 3.349664 2.061074 35 H 4.399564 4.973873 6.907395 2.505308 5.189747 36 H 4.821277 3.961734 5.431930 3.115314 5.133806 37 H 3.896020 4.682169 7.063977 3.834441 5.915790 38 H 5.156195 4.538055 6.324674 0.973335 2.546831 39 H 6.416605 4.489220 4.495012 2.347164 3.911232 40 H 6.950927 2.580442 2.607901 5.832196 4.986004 41 H 8.323878 5.190474 2.589806 4.773579 5.426028 42 H 5.672786 2.965050 5.832721 4.872193 2.128780 43 H 2.451906 6.815467 11.087212 6.078815 6.625141 44 H 7.961510 5.996274 6.595343 4.684088 3.127180 45 H 4.426130 8.703090 12.638421 6.986409 8.062674 46 H 4.903018 7.432316 10.096370 3.924811 6.125186 47 H 6.777012 10.866857 14.498523 8.465897 9.791889 48 H 7.116402 9.899240 12.362647 6.202159 8.291263 6 7 8 9 10 6 N 0.000000 7 N 5.224560 0.000000 8 N 7.048760 2.254052 0.000000 9 N 7.631558 10.971408 13.063172 0.000000 10 C 3.212501 2.970314 4.412080 10.389119 0.000000 11 C 2.487621 4.469463 5.834646 10.062024 1.555697 12 C 3.589146 2.427253 3.601521 10.473144 1.547697 13 C 4.647521 3.295405 4.151532 11.812331 1.531806 14 C 2.990218 5.402334 6.896321 10.073772 2.546315 15 C 1.295862 4.945245 6.475169 8.886210 2.534073 16 C 5.514289 4.082719 4.242271 12.926389 2.561825 17 C 5.450203 3.622382 4.528092 12.174044 2.550988 18 C 1.380530 6.095950 7.849839 6.880690 4.404018 19 C 6.839686 4.973527 4.702363 14.216154 3.854756 20 C 6.787301 4.591302 4.962973 13.524220 3.842113 21 C 6.100140 2.198836 1.322342 12.530796 3.526200 22 C 2.315448 6.489203 7.943279 7.780828 4.758666 23 C 7.361030 5.160433 5.023963 14.460547 4.321017 24 C 2.460083 6.872070 8.788390 5.405751 5.525417 25 C 6.531805 1.322063 1.355389 12.123468 4.072914 26 C 3.739983 8.065328 9.894082 4.848651 6.813014 27 C 2.839801 6.700905 8.798582 4.850145 5.587692 28 C 4.877722 8.957784 10.875421 3.525471 7.918491 29 C 4.224370 7.747347 9.885903 3.525982 6.888296 30 C 5.070189 8.814810 10.870969 2.613753 7.950167 31 C 6.474585 9.974590 12.056595 1.175323 9.280587 32 H 3.328315 4.934867 5.914442 10.957549 2.141124 33 H 3.032235 2.720166 4.205128 9.501512 2.159129 34 H 3.993551 3.302246 3.914640 11.080335 2.200471 35 H 2.747028 5.335039 7.092907 9.279452 2.808858 36 H 4.030006 5.490420 6.787602 11.034095 2.767831 37 H 3.213948 6.408825 7.849290 10.097361 3.494164 38 H 3.795918 2.055547 4.153857 9.751049 1.936693 39 H 5.212025 3.579934 4.910492 11.458805 2.723643 40 H 7.582733 5.776679 5.183385 15.067117 4.715461 41 H 7.523709 5.206611 5.608454 13.922900 4.717703 42 H 6.399282 3.226222 2.154566 13.087483 3.916054 43 H 3.358218 7.318993 8.669870 7.744111 5.769012 44 H 7.265478 2.101873 2.150596 12.371720 4.911261 45 H 4.093375 8.453465 10.123603 5.652266 7.097804 46 H 2.465569 5.940900 8.100166 5.669248 4.804896 47 H 5.843071 9.912453 11.767548 3.501619 8.899498 48 H 4.859398 7.899376 10.101147 3.501969 7.223292 11 12 13 14 15 11 C 0.000000 12 C 2.543503 0.000000 13 C 2.520993 2.530179 0.000000 14 C 1.530742 3.901708 3.061316 0.000000 15 C 1.507397 2.887849 3.860901 2.489335 0.000000 16 C 3.168043 3.064768 1.393498 3.845105 4.493285 17 C 3.547191 3.661370 1.395460 3.582329 4.887846 18 C 3.670684 4.421382 5.879448 4.268650 2.216341 19 C 4.441631 4.372757 2.449507 4.858440 5.828430 20 C 4.721698 4.816832 2.436657 4.642933 6.143783 21 C 4.798160 2.528262 3.431023 6.003415 5.392417 22 C 3.914216 4.501777 6.160280 4.777503 2.434863 23 C 5.056589 5.074909 2.789212 5.164577 6.511941 24 C 4.939018 5.568660 7.018416 5.309335 3.584902 25 C 5.598500 3.473295 4.011508 6.515621 6.179113 26 C 6.159506 6.711356 8.315204 6.569494 4.720832 27 C 5.221577 5.823220 7.023334 5.355730 4.125443 28 C 7.353799 7.850995 9.420122 7.641991 5.971500 29 C 6.584944 7.104314 8.297243 6.622663 5.511266 30 C 7.535536 8.021510 9.411596 7.664167 6.300670 31 C 8.919686 9.359844 10.720423 8.976073 7.721204 32 H 1.095122 2.808502 2.641991 2.159856 2.117422 33 H 2.859036 1.092782 3.454922 4.187273 2.640693 34 H 2.721590 1.089930 2.897574 4.204007 3.030423 35 H 2.159673 4.169332 3.512881 1.090448 2.735040 36 H 2.170109 4.239651 2.692297 1.092364 3.443190 37 H 2.162451 4.697539 4.010776 1.092030 2.723065 38 H 3.226749 2.447792 2.689090 3.764056 3.748047 39 H 3.732197 3.917045 2.133006 3.573036 4.906658 40 H 5.160343 5.044454 3.426020 5.651328 6.479094 41 H 5.602473 5.736472 3.423532 5.338391 6.998132 42 H 4.941746 2.861253 3.750642 6.230340 5.526712 43 H 4.949120 5.359271 7.156723 5.826517 3.494466 44 H 6.458187 4.456356 4.799160 7.242851 7.037107 45 H 6.335897 6.879803 8.581751 6.867079 4.840728 46 H 4.574755 5.216673 6.172141 4.609010 3.723642 47 H 8.291999 8.758034 10.407971 8.612790 6.867302 48 H 7.055776 7.543385 8.548865 6.960506 6.148649 16 17 18 19 20 16 C 0.000000 17 C 2.373093 0.000000 18 C 6.632902 6.767063 0.000000 19 C 1.383835 2.789406 7.990274 0.000000 20 C 2.755849 1.392027 8.106297 2.427810 0.000000 21 C 3.400563 4.186708 6.866214 4.128253 4.806579 22 C 6.649636 7.245625 1.368307 8.005142 8.519639 23 C 2.362505 2.386246 8.616453 1.386724 1.385422 24 C 7.909262 7.745101 1.475110 9.256622 9.116206 25 C 4.533802 4.157185 7.381284 5.131213 4.789993 26 C 9.123650 9.105375 2.508334 10.485395 10.472572 27 C 8.097473 7.515099 2.483867 9.393548 8.887240 28 C 10.319294 10.099231 3.779134 11.672432 11.477817 29 C 9.420732 8.686281 3.763376 10.698497 10.045804 30 C 10.451959 9.911812 4.266961 11.768848 11.284552 31 C 11.806247 11.137698 5.705374 13.107682 12.499083 32 H 2.765814 3.843659 4.315351 3.984817 4.808198 33 H 4.122909 4.470986 3.655273 5.449162 5.722685 34 H 2.942025 4.210543 4.675664 4.230233 5.210493 35 H 4.556180 3.776757 4.067082 5.573271 4.937180 36 H 3.387499 2.955412 5.333983 4.162647 3.801723 37 H 4.577888 4.587525 4.290610 5.535246 5.538887 38 H 3.964896 2.856959 4.913647 5.015777 4.170985 39 H 3.354535 1.083655 6.546233 3.873020 2.148845 40 H 2.153664 3.872016 8.654971 1.082655 3.413032 41 H 3.838871 2.167470 8.869529 3.400130 1.083191 42 H 3.332425 4.693415 7.091111 3.994748 5.204508 43 H 7.564857 8.280490 2.213351 8.911801 9.542884 44 H 5.408436 4.677242 8.122339 5.878332 5.193571 45 H 9.247059 9.497226 2.735763 10.612279 10.839390 46 H 7.328594 6.549934 2.671927 8.579581 7.910878 47 H 11.255420 11.132684 4.655778 12.617580 12.510050 48 H 9.760281 8.770322 4.633495 10.982249 10.094833 21 22 23 24 25 21 C 0.000000 22 C 6.832474 0.000000 23 C 4.757267 8.824190 0.000000 24 C 7.930586 2.537265 9.767599 0.000000 25 C 2.090772 7.697369 5.220482 8.159227 0.000000 26 C 9.010079 3.023620 11.071114 1.401142 9.319405 27 C 8.100592 3.767095 9.712836 1.400675 7.982091 28 C 10.086596 4.405656 12.173445 2.421832 10.193480 29 C 9.280735 4.948649 10.947458 2.421699 8.982603 30 C 10.208215 5.204414 12.117060 2.791998 10.039771 31 C 11.470881 6.618696 13.394325 4.230428 11.158871 32 H 4.770973 4.231481 4.836473 5.696974 5.925680 33 H 3.246694 3.812807 6.102496 4.687443 3.888006 34 H 2.643427 4.438617 5.188999 5.966846 4.134341 35 H 6.320276 4.867119 5.699657 4.857083 6.509572 36 H 5.985499 5.799232 4.305777 6.371792 6.460763 37 H 6.875946 4.680692 5.931778 5.329463 7.535737 38 H 3.771186 5.617375 5.061841 5.617822 3.252455 39 H 4.682251 7.215310 3.372761 7.353019 4.242716 40 H 4.579638 8.521707 2.162815 9.985234 5.828864 41 H 5.643998 9.387501 2.141176 9.781026 5.305460 42 H 1.081179 6.856443 4.881025 8.269778 3.151687 43 H 7.551426 1.079865 9.794465 2.942233 8.482384 44 H 3.134986 8.547063 5.754644 8.771646 1.080450 45 H 9.151634 2.727672 11.316435 2.161718 9.682646 46 H 7.459199 4.030343 8.801627 2.146145 7.225822 47 H 10.958958 5.069924 13.168292 3.406347 11.127565 48 H 9.613079 5.890993 11.099328 3.406476 9.090775 26 27 28 29 30 26 C 0.000000 27 C 2.416196 0.000000 28 C 1.385810 2.791098 0.000000 29 C 2.790256 1.386878 2.427754 0.000000 30 C 2.407523 2.408020 1.399990 1.398941 0.000000 31 C 3.722101 3.723228 2.455828 2.455827 1.438430 32 H 6.806905 6.149520 8.076324 7.528581 8.390774 33 H 5.784330 4.969887 6.883990 6.213387 7.067652 34 H 6.995295 6.436832 8.227949 7.757715 8.563071 35 H 6.180338 4.650104 7.119040 5.833508 6.969636 36 H 7.650771 6.339469 8.706370 7.574429 8.672256 37 H 6.464875 5.525612 7.556457 6.766389 7.686974 38 H 6.953970 5.264144 7.816215 6.353134 7.554076 39 H 8.743206 6.943939 9.629078 8.023150 9.308641 40 H 11.155845 10.228889 12.391300 11.560707 12.575994 41 H 11.161998 9.421571 12.093518 10.501102 11.792595 42 H 9.279996 8.600705 10.436279 9.835750 10.687921 43 H 2.916882 4.305199 4.248291 5.303688 5.278866 44 H 9.938113 8.450923 10.711216 9.342416 10.437902 45 H 1.084571 3.403675 2.134157 3.874704 3.386240 46 H 3.393896 1.083586 3.874598 2.149180 3.394931 47 H 2.149515 3.875180 1.084118 3.408315 2.156269 48 H 3.874440 2.150728 3.408209 1.084214 2.154819 31 32 33 34 35 31 C 0.000000 32 H 9.800253 0.000000 33 H 8.393684 3.331248 0.000000 34 H 9.942224 2.564254 1.782798 0.000000 35 H 8.218239 3.061714 4.263590 4.697408 0.000000 36 H 9.956429 2.504209 4.745647 4.523709 1.777708 37 H 8.999406 2.488931 4.907918 4.832398 1.774794 38 H 8.734721 4.038598 2.563248 3.505320 3.447329 39 H 10.465791 4.296952 4.512906 4.670391 3.443728 40 H 13.941343 4.520554 6.127623 4.696678 6.460117 41 H 12.942984 5.782060 6.577541 6.218131 5.488104 42 H 11.997385 4.679152 3.638094 2.535570 6.706024 43 H 6.621532 5.167924 4.627716 5.200258 5.929755 44 H 11.468775 6.865881 4.777371 5.186090 7.123871 45 H 4.587831 6.828915 5.986826 6.997548 6.639051 46 H 4.602101 5.586919 4.469704 5.938881 3.804335 47 H 2.673667 8.952945 7.777492 9.067170 8.135564 48 H 2.673174 8.063938 6.701358 8.299414 6.059299 36 37 38 39 40 36 H 0.000000 37 H 1.774222 0.000000 38 H 3.960426 4.799245 0.000000 39 H 3.087100 4.627515 2.395567 0.000000 40 H 4.983809 6.205648 5.991071 4.955609 0.000000 41 H 4.457071 6.227354 4.731002 2.502844 4.297047 42 H 6.206724 6.992284 4.581994 5.346346 4.208901 43 H 6.843964 5.658357 6.595157 8.270113 9.362158 44 H 7.147202 8.296850 3.770052 4.604752 6.604522 45 H 7.954384 6.669367 7.473074 9.247237 11.194880 46 H 5.518329 4.929805 4.346357 5.922173 9.466478 47 H 9.688816 8.464827 8.849423 10.688660 13.299372 48 H 7.826620 7.186368 6.447689 8.001944 11.901021 41 42 43 44 45 41 H 0.000000 42 H 6.127998 0.000000 43 H 10.429641 7.507004 0.000000 44 H 5.509731 4.167954 9.335262 0.000000 45 H 11.600502 9.299884 2.266528 10.380499 0.000000 46 H 8.399407 8.025894 4.774190 7.663600 4.294661 47 H 13.146801 11.262117 4.704616 11.655455 2.461956 48 H 10.445448 10.258269 6.323833 9.336507 4.958855 46 47 48 46 H 0.000000 47 H 4.958698 0.000000 48 H 2.485773 4.300618 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2892736 0.0617303 0.0598285 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3107.3944431427 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : TetraHydroFuran, Eps= 7.425700 Eps(inf)= 1.974025 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-44069.chk" B after Tr= 0.000428 0.000145 -0.000220 Rot= 1.000000 -0.000005 -0.000012 -0.000010 Ang= -0.00 deg. ExpMin= 1.17D-01 ExpMax= 2.19D+04 ExpMxC= 3.30D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 1009 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 1009 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= 41425968. Iteration 1 A*A^-1 deviation from unit magnitude is 4.00D-15 for 2415. Iteration 1 A*A^-1 deviation from orthogonality is 2.33D-15 for 2306 1782. Iteration 1 A^-1*A deviation from unit magnitude is 4.00D-15 for 2415. Iteration 1 A^-1*A deviation from orthogonality is 2.31D-15 for 3360 2949. Error on total polarization charges = 0.00946 SCF Done: E(RM062X) = -1794.87932462 A.U. after 10 cycles NFock= 10 Conv=0.84D-08 -V/T= 2.0070 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000038741 0.000000646 0.000002565 2 9 0.000002145 -0.000003491 -0.000000225 3 9 0.000002758 0.000001732 0.000001099 4 8 0.000005000 -0.000002007 0.000005517 5 7 0.000012093 0.000007499 0.000016685 6 7 0.000003216 0.000007066 -0.000011951 7 7 -0.000001305 -0.000001992 -0.000000015 8 7 0.000000590 -0.000004424 0.000005687 9 7 -0.035992347 -0.010324437 0.016841440 10 6 0.000001836 0.000003238 -0.000005666 11 6 -0.000000742 -0.000001928 -0.000004038 12 6 -0.000002184 -0.000004743 -0.000004074 13 6 -0.000003591 0.000008450 0.000007222 14 6 0.000008416 -0.000002289 -0.000001923 15 6 0.000018664 -0.000000925 -0.000016329 16 6 -0.000002108 0.000003341 0.000000282 17 6 0.000001421 -0.000006442 -0.000002111 18 6 0.000013926 0.000000151 -0.000043835 19 6 0.000000864 -0.000000484 0.000000365 20 6 0.000000587 0.000002568 0.000000287 21 6 -0.000007874 -0.000005853 -0.000001051 22 6 -0.000012484 -0.000000254 0.000027767 23 6 -0.000002632 0.000000133 -0.000000209 24 6 -0.000100337 -0.000023195 0.000046740 25 6 -0.000000000 -0.000001070 0.000003752 26 6 0.000168607 0.000017618 -0.000007754 27 6 0.000101717 0.000058285 -0.000114388 28 6 -0.000012487 -0.000136691 0.000418479 29 6 -0.000373756 0.000029046 -0.000246224 30 6 0.000899929 0.000257403 -0.000415085 31 6 0.035218838 0.010107788 -0.016481287 32 1 -0.000007788 0.000001237 -0.000007782 33 1 -0.000000017 0.000002512 -0.000000838 34 1 0.000003153 -0.000003507 0.000002182 35 1 -0.000002769 0.000003497 -0.000003884 36 1 0.000000411 0.000000398 0.000000844 37 1 0.000002241 0.000001380 -0.000004740 38 1 -0.000005779 0.000001650 -0.000002097 39 1 -0.000001004 0.000003448 0.000000495 40 1 0.000000307 -0.000001169 -0.000000113 41 1 -0.000000279 0.000002931 0.000000742 42 1 0.000001796 -0.000000892 0.000004923 43 1 0.000001871 -0.000004287 0.000003221 44 1 -0.000000347 0.000000975 0.000005811 45 1 0.000019660 0.000002098 -0.000013168 46 1 0.000013135 0.000005777 -0.000010950 47 1 -0.000009490 -0.000001128 -0.000006889 48 1 -0.000002602 0.000000341 0.000010520 ------------------------------------------------------------------- Cartesian Forces: Max 0.035992347 RMS 0.004788125 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.041057580 RMS 0.002547117 Search for a local minimum. Step number 201 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 63 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Use linear search instead of GDIIS. Skip linear search -- no minimum in search direction. Steepest descent instead of Quadratic search. Steepest descent step scaled to max of 0.05000. Iteration 1 RMS(Cart)= 0.00313871 RMS(Int)= 0.00000014 Iteration 2 RMS(Cart)= 0.00000044 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29785 0.00002 0.00000 0.00002 0.00002 3.29787 R2 3.24216 -0.00004 0.00000 -0.00005 -0.00005 3.24211 R3 2.55464 0.00000 0.00000 0.00000 0.00000 2.55464 R4 2.53214 -0.00000 0.00000 -0.00000 -0.00000 2.53213 R5 2.65869 -0.00000 0.00000 -0.00000 -0.00000 2.65868 R6 1.83934 0.00000 0.00000 0.00000 0.00000 1.83934 R7 2.54914 0.00000 0.00000 0.00000 0.00000 2.54914 R8 2.74125 -0.00000 0.00000 -0.00001 -0.00001 2.74124 R9 2.53556 0.00000 0.00000 0.00000 0.00000 2.53556 R10 2.44882 -0.00002 0.00000 -0.00003 -0.00003 2.44880 R11 2.60882 -0.00002 0.00000 -0.00002 -0.00002 2.60880 R12 2.49834 -0.00000 0.00000 -0.00000 -0.00000 2.49833 R13 2.49886 -0.00000 0.00000 -0.00000 -0.00000 2.49886 R14 2.56131 0.00000 0.00000 0.00000 0.00000 2.56131 R15 2.22104 -0.04106 0.00000 -0.05000 -0.05000 2.17104 R16 2.93984 -0.00000 0.00000 -0.00000 -0.00000 2.93984 R17 2.92472 0.00000 0.00000 0.00000 0.00000 2.92473 R18 2.89469 -0.00000 0.00000 -0.00000 -0.00000 2.89469 R19 2.89268 0.00000 0.00000 0.00000 0.00000 2.89268 R20 2.84857 -0.00000 0.00000 -0.00001 -0.00001 2.84856 R21 2.06948 -0.00000 0.00000 -0.00000 -0.00000 2.06948 R22 2.06506 0.00000 0.00000 0.00000 0.00000 2.06506 R23 2.05967 0.00000 0.00000 0.00000 0.00000 2.05967 R24 2.63333 -0.00000 0.00000 -0.00000 -0.00000 2.63333 R25 2.63704 0.00000 0.00000 0.00000 0.00000 2.63704 R26 2.06065 0.00000 0.00000 0.00000 0.00000 2.06065 R27 2.06427 -0.00000 0.00000 -0.00000 -0.00000 2.06427 R28 2.06364 -0.00000 0.00000 -0.00000 -0.00000 2.06364 R29 2.61507 -0.00000 0.00000 -0.00000 -0.00000 2.61507 R30 2.63055 -0.00000 0.00000 -0.00000 -0.00000 2.63055 R31 2.04781 -0.00000 0.00000 -0.00000 -0.00000 2.04781 R32 2.58573 0.00001 0.00000 0.00002 0.00002 2.58574 R33 2.78755 -0.00008 0.00000 -0.00010 -0.00010 2.78746 R34 2.62053 0.00000 0.00000 0.00000 0.00000 2.62053 R35 2.04592 -0.00000 0.00000 -0.00000 -0.00000 2.04592 R36 2.61807 0.00000 0.00000 0.00000 0.00000 2.61807 R37 2.04693 -0.00000 0.00000 -0.00000 -0.00000 2.04693 R38 2.04313 0.00000 0.00000 0.00000 0.00000 2.04313 R39 2.04065 0.00000 0.00000 0.00001 0.00001 2.04065 R40 2.64777 0.00013 0.00000 0.00015 0.00015 2.64793 R41 2.64689 0.00012 0.00000 0.00015 0.00015 2.64704 R42 2.04175 -0.00000 0.00000 -0.00000 -0.00000 2.04175 R43 2.61880 -0.00016 0.00000 -0.00019 -0.00019 2.61861 R44 2.04954 -0.00001 0.00000 -0.00002 -0.00002 2.04953 R45 2.62082 -0.00015 0.00000 -0.00019 -0.00019 2.62063 R46 2.04768 -0.00001 0.00000 -0.00001 -0.00001 2.04767 R47 2.64560 0.00030 0.00000 0.00037 0.00037 2.64597 R48 2.04869 -0.00001 0.00000 -0.00001 -0.00001 2.04867 R49 2.64361 0.00031 0.00000 0.00038 0.00038 2.64399 R50 2.04887 -0.00001 0.00000 -0.00001 -0.00001 2.04885 R51 2.71824 -0.00088 0.00000 -0.00107 -0.00107 2.71717 A1 1.56069 0.00000 0.00000 0.00001 0.00001 1.56070 A2 1.87639 -0.00000 0.00000 -0.00000 -0.00000 1.87639 A3 2.09760 -0.00000 0.00000 -0.00000 -0.00000 2.09760 A4 1.91306 0.00000 0.00000 0.00000 0.00000 1.91306 A5 2.26402 0.00000 0.00000 0.00000 0.00000 2.26402 A6 1.95077 -0.00002 0.00000 -0.00003 -0.00003 1.95074 A7 1.79294 -0.00000 0.00000 -0.00000 -0.00000 1.79293 A8 1.79177 0.00000 0.00000 0.00000 0.00000 1.79177 A9 1.87142 -0.00000 0.00000 -0.00000 -0.00000 1.87142 A10 1.90144 -0.00000 0.00000 -0.00000 -0.00000 1.90143 A11 1.92967 0.00000 0.00000 0.00000 0.00000 1.92967 A12 1.92138 0.00000 0.00000 0.00000 0.00000 1.92138 A13 1.91066 -0.00000 0.00000 -0.00000 -0.00000 1.91065 A14 1.92847 -0.00000 0.00000 -0.00000 -0.00000 1.92847 A15 1.94036 0.00000 0.00000 0.00000 0.00000 1.94036 A16 1.94837 -0.00000 0.00000 -0.00000 -0.00000 1.94837 A17 1.85791 0.00000 0.00000 0.00000 0.00000 1.85791 A18 1.92055 -0.00000 0.00000 -0.00000 -0.00000 1.92055 A19 1.91220 -0.00000 0.00000 -0.00000 -0.00000 1.91220 A20 1.88231 0.00000 0.00000 0.00000 0.00000 1.88231 A21 1.92777 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A40 2.04854 0.00000 0.00000 0.00000 0.00000 2.04854 A41 2.16002 -0.00000 0.00000 -0.00000 -0.00000 2.16002 A42 2.12733 -0.00000 0.00000 -0.00000 -0.00000 2.12733 A43 2.06257 0.00000 0.00000 0.00000 0.00000 2.06257 A44 2.09325 0.00000 0.00000 0.00000 0.00000 2.09325 A45 2.00320 0.00003 0.00000 0.00004 0.00004 2.00324 A46 2.07572 -0.00002 0.00000 -0.00003 -0.00003 2.07569 A47 2.20425 -0.00001 0.00000 -0.00001 -0.00001 2.20423 A48 2.04233 -0.00000 0.00000 -0.00000 -0.00000 2.04233 A49 2.11491 0.00000 0.00000 0.00000 0.00000 2.11491 A50 2.12594 0.00000 0.00000 0.00000 0.00000 2.12594 A51 2.06721 -0.00000 0.00000 -0.00000 -0.00000 2.06721 A52 2.12494 -0.00000 0.00000 -0.00000 -0.00000 2.12494 A53 2.09104 0.00000 0.00000 0.00000 0.00000 2.09104 A54 1.92546 -0.00000 0.00000 -0.00000 -0.00000 1.92546 A55 2.13947 0.00000 0.00000 0.00000 0.00000 2.13947 A56 2.21823 0.00000 0.00000 0.00000 0.00000 2.21823 A57 1.92144 -0.00002 0.00000 -0.00002 -0.00002 1.92142 A58 2.10989 0.00001 0.00000 0.00001 0.00001 2.10990 A59 2.25182 0.00001 0.00000 0.00002 0.00002 2.25184 A60 2.06681 -0.00000 0.00000 -0.00000 -0.00000 2.06681 A61 2.08225 -0.00000 0.00000 -0.00000 -0.00000 2.08225 A62 2.13413 0.00000 0.00000 0.00000 0.00000 2.13413 A63 2.11852 -0.00004 0.00000 -0.00004 -0.00004 2.11848 A64 2.08481 -0.00006 0.00000 -0.00007 -0.00007 2.08474 A65 2.07985 0.00009 0.00000 0.00011 0.00011 2.07996 A66 2.00136 0.00000 0.00000 0.00000 0.00000 2.00136 A67 2.12466 -0.00000 0.00000 -0.00000 -0.00000 2.12466 A68 2.15715 0.00000 0.00000 0.00000 0.00000 2.15715 A69 2.10630 0.00001 0.00000 0.00001 0.00001 2.10631 A70 2.09968 0.00001 0.00000 0.00002 0.00002 2.09970 A71 2.07714 -0.00002 0.00000 -0.00003 -0.00003 2.07711 A72 2.10535 0.00001 0.00000 0.00001 0.00001 2.10536 A73 2.07628 0.00001 0.00000 0.00001 0.00001 2.07630 A74 2.10155 -0.00002 0.00000 -0.00003 -0.00003 2.10152 A75 2.08715 -0.00009 0.00000 -0.00011 -0.00011 2.08704 A76 2.10297 0.00004 0.00000 0.00005 0.00005 2.10302 A77 2.09305 0.00005 0.00000 0.00006 0.00006 2.09311 A78 2.08784 -0.00009 0.00000 -0.00011 -0.00011 2.08773 A79 2.10325 0.00005 0.00000 0.00005 0.00005 2.10331 A80 2.09209 0.00005 0.00000 0.00006 0.00006 2.09215 A81 2.09985 0.00007 0.00000 0.00009 0.00009 2.09994 A82 2.09103 -0.00004 0.00000 -0.00005 -0.00005 2.09098 A83 2.09230 -0.00003 0.00000 -0.00004 -0.00004 2.09226 A84 3.14138 -0.00000 0.00000 -0.00000 -0.00000 3.14138 A85 3.14155 -0.00000 0.00000 -0.00000 -0.00000 3.14154 D1 0.00634 -0.00000 0.00000 -0.00000 -0.00000 0.00634 D2 -3.13703 -0.00000 0.00000 -0.00000 -0.00000 -3.13703 D3 -0.00627 0.00000 0.00000 0.00000 0.00000 -0.00627 D4 3.12702 -0.00000 0.00000 -0.00000 -0.00000 3.12702 D5 -2.89465 -0.00001 0.00000 -0.00001 -0.00001 -2.89466 D6 -0.81570 -0.00000 0.00000 -0.00000 -0.00000 -0.81570 D7 1.30674 -0.00000 0.00000 -0.00000 -0.00000 1.30674 D8 3.02922 -0.00000 0.00000 -0.00000 -0.00000 3.02921 D9 0.01429 0.00000 0.00000 0.00000 0.00000 0.01429 D10 -1.02109 0.00000 0.00000 0.00000 0.00000 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3.13968 -0.00000 0.00000 -0.00000 -0.00000 3.13968 D30 -0.92487 0.00001 0.00000 0.00001 0.00001 -0.92486 D31 1.22704 0.00000 0.00000 0.00001 0.00001 1.22705 D32 -3.00633 0.00001 0.00000 0.00001 0.00001 -3.00632 D33 -2.99094 0.00001 0.00000 0.00001 0.00001 -2.99093 D34 -0.83903 0.00001 0.00000 0.00001 0.00001 -0.83902 D35 1.21079 0.00001 0.00000 0.00001 0.00001 1.21079 D36 1.16910 0.00001 0.00000 0.00001 0.00001 1.16911 D37 -2.96217 0.00001 0.00000 0.00001 0.00001 -2.96217 D38 -0.91236 0.00001 0.00000 0.00001 0.00001 -0.91235 D39 1.29096 0.00000 0.00000 0.00000 0.00000 1.29096 D40 -0.78952 0.00000 0.00000 0.00000 0.00000 -0.78951 D41 -2.90049 0.00000 0.00000 0.00000 0.00000 -2.90048 D42 -2.94471 0.00000 0.00000 0.00000 0.00000 -2.94471 D43 1.25800 0.00000 0.00000 0.00000 0.00000 1.25800 D44 -0.85297 0.00000 0.00000 0.00000 0.00000 -0.85297 D45 -0.83221 0.00000 0.00000 0.00000 0.00000 -0.83220 D46 -2.91268 0.00000 0.00000 0.00000 0.00000 -2.91268 D47 1.25953 0.00000 0.00000 0.00000 0.00000 1.25954 D48 -3.04147 0.00000 0.00000 0.00000 0.00000 -3.04147 D49 0.10169 0.00000 0.00000 0.00000 0.00000 0.10169 D50 1.18380 0.00000 0.00000 0.00001 0.00001 1.18380 D51 -1.95622 0.00001 0.00000 0.00001 0.00001 -1.95622 D52 -0.93507 0.00000 0.00000 0.00000 0.00000 -0.93507 D53 2.20809 0.00000 0.00000 0.00000 0.00000 2.20810 D54 1.10733 -0.00000 0.00000 -0.00000 -0.00000 1.10732 D55 -0.99357 -0.00000 0.00000 -0.00000 -0.00000 -0.99358 D56 -3.08656 -0.00000 0.00000 -0.00000 -0.00000 -3.08656 D57 -1.06043 -0.00000 0.00000 -0.00000 -0.00000 -1.06043 D58 3.12185 -0.00000 0.00000 -0.00000 -0.00000 3.12185 D59 1.02887 -0.00000 0.00000 -0.00000 -0.00000 1.02887 D60 -3.12715 -0.00000 0.00000 -0.00000 -0.00000 -3.12715 D61 1.05514 -0.00000 0.00000 -0.00000 -0.00000 1.05514 D62 -1.03784 -0.00000 0.00000 -0.00000 -0.00000 -1.03784 D63 1.85928 0.00001 0.00000 0.00001 0.00001 1.85929 D64 -1.28429 0.00001 0.00000 0.00001 0.00001 -1.28428 D65 -2.26079 0.00001 0.00000 0.00001 0.00001 -2.26078 D66 0.87883 0.00001 0.00000 0.00001 0.00001 0.87884 D67 -0.17577 0.00001 0.00000 0.00001 0.00001 -0.17577 D68 2.96385 0.00001 0.00000 0.00001 0.00001 2.96385 D69 0.00791 -0.00000 0.00000 -0.00000 -0.00000 0.00791 D70 3.14082 0.00000 0.00000 0.00000 0.00000 3.14082 D71 -3.13518 -0.00000 0.00000 -0.00000 -0.00000 -3.13519 D72 -0.00228 -0.00000 0.00000 -0.00000 -0.00000 -0.00228 D73 3.14007 -0.00000 0.00000 -0.00000 -0.00000 3.14007 D74 0.00751 -0.00000 0.00000 -0.00000 -0.00000 0.00751 D75 -0.00003 0.00000 0.00000 0.00000 0.00000 -0.00003 D76 -3.13260 0.00000 0.00000 0.00000 0.00000 -3.13259 D77 3.13595 0.00000 0.00000 0.00000 0.00000 3.13596 D78 -0.00382 0.00000 0.00000 0.00000 0.00000 -0.00382 D79 0.00293 0.00000 0.00000 0.00000 0.00000 0.00293 D80 -3.13685 0.00000 0.00000 0.00000 0.00000 -3.13684 D81 0.00151 -0.00000 0.00000 -0.00000 -0.00000 0.00151 D82 -3.13979 -0.00000 0.00000 -0.00000 -0.00000 -3.13979 D83 3.13391 0.00000 0.00000 0.00000 0.00000 3.13391 D84 -0.00738 0.00000 0.00000 0.00000 0.00000 -0.00738 D85 0.00531 -0.00000 0.00000 -0.00000 -0.00000 0.00531 D86 -3.12711 0.00000 0.00000 0.00000 0.00000 -3.12711 D87 3.13927 -0.00000 0.00000 -0.00000 -0.00000 3.13927 D88 0.00685 -0.00000 0.00000 -0.00000 -0.00000 0.00685 D89 -2.96409 0.00001 0.00000 0.00001 0.00001 -2.96408 D90 0.17760 0.00001 0.00000 0.00001 0.00001 0.17761 D91 0.18542 0.00001 0.00000 0.00001 0.00001 0.18543 D92 -2.95608 0.00001 0.00000 0.00001 0.00001 -2.95607 D93 3.14090 -0.00000 0.00000 -0.00000 -0.00000 3.14090 D94 -0.00130 0.00000 0.00000 0.00000 0.00000 -0.00130 D95 -0.00252 0.00000 0.00000 0.00000 0.00000 -0.00252 D96 3.13846 0.00000 0.00000 0.00000 0.00000 3.13846 D97 3.14016 -0.00000 0.00000 -0.00000 -0.00000 3.14016 D98 -0.00082 -0.00000 0.00000 -0.00000 -0.00000 -0.00082 D99 -0.00173 -0.00000 0.00000 -0.00000 -0.00000 -0.00173 D100 3.14048 -0.00000 0.00000 -0.00000 -0.00000 3.14048 D101 -3.13357 0.00000 0.00000 0.00000 0.00000 -3.13357 D102 0.02092 0.00000 0.00000 0.00000 0.00000 0.02092 D103 0.00793 0.00000 0.00000 0.00000 0.00000 0.00793 D104 -3.12077 0.00000 0.00000 0.00000 0.00000 -3.12077 D105 3.13516 -0.00000 0.00000 -0.00000 -0.00000 3.13516 D106 -0.00373 -0.00000 0.00000 -0.00000 -0.00000 -0.00374 D107 -0.00634 -0.00000 0.00000 -0.00000 -0.00000 -0.00634 D108 3.13795 -0.00000 0.00000 -0.00000 -0.00000 3.13795 D109 -0.00424 0.00000 0.00000 0.00000 0.00000 -0.00424 D110 -3.13944 0.00000 0.00000 0.00000 0.00000 -3.13944 D111 3.12462 -0.00000 0.00000 -0.00000 -0.00000 3.12462 D112 -0.01057 -0.00000 0.00000 -0.00000 -0.00000 -0.01057 D113 0.00109 0.00000 0.00000 0.00000 0.00000 0.00109 D114 -3.13892 0.00000 0.00000 0.00000 0.00000 -3.13892 D115 3.13995 0.00000 0.00000 0.00000 0.00000 3.13995 D116 -0.00006 0.00000 0.00000 0.00000 0.00000 -0.00006 D117 -0.00111 -0.00000 0.00000 -0.00000 -0.00000 -0.00112 D118 -3.13966 -0.00000 0.00000 -0.00000 -0.00000 -3.13966 D119 3.13412 -0.00000 0.00000 -0.00000 -0.00000 3.13412 D120 -0.00442 -0.00000 0.00000 -0.00000 -0.00000 -0.00443 D121 0.00268 0.00000 0.00000 0.00000 0.00000 0.00268 D122 3.14122 0.00000 0.00000 0.00000 0.00000 3.14122 D123 -3.14048 -0.00000 0.00000 -0.00000 -0.00000 -3.14048 D124 -0.00194 0.00000 0.00000 0.00000 0.00000 -0.00194 Item Value Threshold Converged? Maximum Force 0.041058 0.000002 NO RMS Force 0.002547 0.000001 NO Maximum Displacement 0.044421 0.000006 NO RMS Displacement 0.003139 0.000004 NO Predicted change in Energy=-1.965960D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.754904 -1.551758 2.612716 2 9 0 -3.554932 -0.922205 1.741284 3 9 0 -6.939154 -0.985699 -1.489330 4 8 0 -0.783775 0.306301 -1.223065 5 7 0 -2.201238 2.003561 0.785909 6 7 0 1.568754 -1.038731 0.238966 7 7 0 -1.991894 2.743081 -0.322667 8 7 0 -3.826586 3.466151 0.769043 9 7 0 8.686199 0.778838 -1.728301 10 6 0 -1.506185 -0.180092 -0.118097 11 6 0 -0.867466 -1.539340 0.287706 12 6 0 -1.385687 0.832496 1.046169 13 6 0 -2.976221 -0.397424 -0.489834 14 6 0 -0.780461 -2.488816 -0.909832 15 6 0 0.497893 -1.351515 0.898240 16 6 0 -3.934422 -0.762985 0.453590 17 6 0 -3.420643 -0.238327 -1.803031 18 6 0 2.667734 -0.933157 1.067776 19 6 0 -5.269995 -0.966725 0.154039 20 6 0 -4.752550 -0.433820 -2.157352 21 6 0 -3.304146 2.437363 1.414982 22 6 0 2.413546 -1.173554 2.390609 23 6 0 -5.652462 -0.794721 -1.167754 24 6 0 3.972440 -0.574413 0.480540 25 6 0 -2.990340 3.608964 -0.288018 26 6 0 5.155763 -0.657007 1.226429 27 6 0 4.032996 -0.141667 -0.850314 28 6 0 6.372558 -0.307323 0.663113 29 6 0 5.245520 0.209003 -1.424744 30 6 0 6.418834 0.128008 -0.666873 31 6 0 7.679115 0.489785 -1.257006 32 1 0 -1.520443 -1.972771 1.052590 33 1 0 -0.340893 1.141715 1.129606 34 1 0 -1.715788 0.404892 1.992813 35 1 0 -0.119408 -2.067958 -1.668096 36 1 0 -1.769297 -2.646439 -1.346428 37 1 0 -0.381754 -3.454343 -0.591525 38 1 0 -1.022004 1.242833 -1.339421 39 1 0 -2.694849 0.037428 -2.559001 40 1 0 -5.980285 -1.246122 0.921872 41 1 0 -5.094804 -0.311319 -3.177724 42 1 0 -3.672885 1.982631 2.323937 43 1 0 3.092284 -1.142528 3.229933 44 1 0 -3.111631 4.367215 -1.048095 45 1 0 5.132628 -1.008126 2.252323 46 1 0 3.116289 -0.082336 -1.425011 47 1 0 7.286482 -0.374293 1.242383 48 1 0 5.289860 0.546063 -2.454273 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.441894 0.000000 3 F 8.737604 4.679086 0.000000 4 O 4.531350 4.239800 6.295145 0.000000 5 N 4.971548 3.362341 6.046506 2.987620 0.000000 6 N 2.561296 5.340665 8.681838 3.079130 4.875195 7 N 5.882773 4.487461 6.303990 2.864990 1.348946 8 N 7.040497 4.502968 5.882796 4.817867 2.186598 9 N 9.337106 12.836544 15.726486 9.495207 11.240884 10 C 3.801491 2.864506 5.660956 1.406915 2.463466 11 C 2.835121 3.117085 6.350572 2.386592 3.818285 12 C 3.566633 2.875376 6.369896 2.405951 1.450603 13 C 4.987945 2.363935 4.129152 2.416542 2.827163 14 C 3.955221 4.144922 6.365899 2.812616 5.007554 15 C 1.745159 4.161782 7.819462 2.981772 4.307489 16 C 5.222429 1.351858 3.585101 3.725738 3.281485 17 C 6.217646 3.612187 3.610664 2.754279 3.635330 18 C 2.535435 6.259019 9.941522 4.324017 5.693035 19 C 6.533511 2.337257 2.342458 4.862426 4.317306 20 C 7.371254 4.107575 2.352033 4.143893 4.594868 21 C 5.815801 3.384681 5.776302 4.225280 1.341761 22 C 1.715653 6.008954 10.127300 5.046926 5.827980 23 C 7.477928 3.588647 1.339947 4.991936 4.853672 24 C 3.981698 7.640142 11.095604 5.128304 6.697275 25 C 7.005296 4.996832 6.176343 4.080543 2.086461 26 C 4.699993 8.729927 12.400419 6.496621 7.835696 27 C 4.972607 8.056195 11.023103 4.851896 6.793004 28 C 6.075163 10.004779 13.501662 7.426123 8.880610 29 C 6.290231 9.420793 12.243274 6.033452 7.972555 30 C 6.757028 10.313980 13.429543 7.226252 8.940577 31 C 8.190687 11.712697 14.694380 8.464947 10.202274 32 H 2.790779 2.391053 6.066143 3.303855 4.042996 33 H 3.264228 3.868329 7.410922 2.535571 2.078892 34 H 3.212021 2.281865 6.429822 3.349663 2.061073 35 H 4.399573 4.973877 6.907400 2.505303 5.189743 36 H 4.821280 3.961747 5.431933 3.115308 5.133803 37 H 3.896022 4.682177 7.063975 3.834437 5.915789 38 H 5.156213 4.538046 6.324673 0.973336 2.546827 39 H 6.416616 4.489219 4.495010 2.347173 3.911235 40 H 6.950909 2.580444 2.607900 5.832194 4.985993 41 H 8.323879 5.190474 2.589805 4.773585 5.426028 42 H 5.672796 2.965042 5.832709 4.872193 2.128782 43 H 2.451892 6.815432 11.087190 6.078827 6.625142 44 H 7.961524 5.996258 6.595325 4.684074 3.127179 45 H 4.426046 8.703002 12.638369 6.986405 8.062643 46 H 4.902916 7.432092 10.096144 3.924578 6.124967 47 H 6.776854 10.866709 14.498441 8.465854 9.791802 48 H 7.116253 9.898932 12.362289 6.201806 8.290936 6 7 8 9 10 6 N 0.000000 7 N 5.224534 0.000000 8 N 7.048733 2.254053 0.000000 9 N 7.604717 10.947864 13.039485 0.000000 10 C 3.212477 2.970304 4.412070 10.363253 0.000000 11 C 2.487600 4.469454 5.834639 10.035474 1.555697 12 C 3.589121 2.427248 3.601516 10.447174 1.547698 13 C 4.647496 3.295393 4.151518 11.786833 1.531804 14 C 2.990200 5.402322 6.896313 10.048140 2.546317 15 C 1.295847 4.945238 6.475162 8.859203 2.534069 16 C 5.514259 4.082706 4.242255 12.900308 2.561821 17 C 5.450182 3.622374 4.528080 12.149726 2.550988 18 C 1.380518 6.095916 7.849799 6.853531 4.403977 19 C 6.839656 4.973516 4.702345 14.190333 3.854752 20 C 6.787279 4.591295 4.962960 13.500171 3.842112 21 C 6.100115 2.198839 1.322341 12.505971 3.526197 22 C 2.315473 6.489206 7.943273 7.753930 4.758662 23 C 7.361003 5.160424 5.023946 14.435633 4.321014 24 C 2.460011 6.871986 8.788299 5.378642 5.525323 25 C 6.531778 1.322062 1.355389 12.100644 4.072902 26 C 3.739977 8.065314 9.894050 4.822453 6.812984 27 C 2.839673 6.700708 8.798392 4.823950 5.587499 28 C 4.877642 8.957722 10.875333 3.500220 7.918401 29 C 4.224143 7.747019 9.885587 3.500733 6.887979 30 C 5.070020 8.814615 10.870773 2.586726 7.949970 31 C 6.473856 9.973904 12.055902 1.148864 9.279849 32 H 3.328296 4.934862 5.914437 10.930703 2.141124 33 H 3.032216 2.720161 4.205124 9.475637 2.159130 34 H 3.993526 3.302244 3.914637 11.053862 2.200473 35 H 2.747015 5.335024 7.092896 9.254545 2.808859 36 H 4.029986 5.490407 6.787592 11.008894 2.767832 37 H 3.213935 6.408814 7.849283 10.071735 3.494167 38 H 3.795902 2.055534 4.153847 9.727061 1.936693 39 H 5.212010 3.579930 4.910483 11.435384 2.723646 40 H 7.582702 5.776667 5.183367 15.040932 4.715456 41 H 7.523689 5.206607 5.608442 13.899831 4.717702 42 H 6.399259 3.226225 2.154565 13.062033 3.916055 43 H 3.358244 7.319003 8.669871 7.718006 5.769013 44 H 7.265452 2.101872 2.150597 12.350220 4.911247 45 H 4.093377 8.453457 10.123575 5.627297 7.097772 46 H 2.465436 5.940680 8.099947 5.644246 4.804669 47 H 5.843007 9.912400 11.767469 3.480500 8.899417 48 H 4.859191 7.899024 10.100805 3.480853 7.222967 11 12 13 14 15 11 C 0.000000 12 C 2.543507 0.000000 13 C 2.520989 2.530179 0.000000 14 C 1.530743 3.901712 3.061320 0.000000 15 C 1.507394 2.887848 3.860895 2.489331 0.000000 16 C 3.168038 3.064761 1.393497 3.845112 4.493273 17 C 3.547186 3.661372 1.395461 3.582327 4.887840 18 C 3.670641 4.421337 5.879404 4.268614 2.216298 19 C 4.441623 4.372750 2.449506 4.858446 5.828416 20 C 4.721691 4.816832 2.436655 4.642931 6.143775 21 C 4.798159 2.528261 3.431017 6.003415 5.392414 22 C 3.914210 4.501769 6.160269 4.777500 2.434863 23 C 5.056581 5.074905 2.789209 5.164579 6.511929 24 C 4.938922 5.568560 7.018321 5.309251 3.584806 25 C 5.598489 3.473289 4.011493 6.515608 6.179105 26 C 6.159464 6.711310 8.315173 6.569467 4.720784 27 C 5.221408 5.823038 7.023139 5.355560 4.125303 28 C 7.353689 7.850878 9.420035 7.641908 5.971374 29 C 6.584663 7.104018 8.296917 6.622373 5.511028 30 C 7.535346 8.021307 9.411402 7.663984 6.300485 31 C 8.918942 9.359097 10.719695 8.975357 7.720454 32 H 1.095122 2.808510 2.641984 2.159856 2.117420 33 H 2.859043 1.092782 3.454922 4.187276 2.640698 34 H 2.721595 1.089931 2.897575 4.204014 3.030420 35 H 2.159673 4.169332 3.512885 1.090448 2.735038 36 H 2.170106 4.239654 2.692301 1.092363 3.443184 37 H 2.162452 4.697543 4.010779 1.092029 2.723062 38 H 3.226749 2.447791 2.689090 3.764053 3.748047 39 H 3.732193 3.917051 2.133007 3.573030 4.906657 40 H 5.160336 5.044446 3.426019 5.651336 6.479079 41 H 5.602466 5.736473 3.423530 5.338387 6.998125 42 H 4.941750 2.861254 3.750641 6.230347 5.526711 43 H 4.949119 5.359270 7.156717 5.826518 3.494472 44 H 6.458175 4.456350 4.799143 7.242833 7.037099 45 H 6.335853 6.879762 8.581713 6.867044 4.840684 46 H 4.574555 5.216458 6.171913 4.608819 3.723480 47 H 8.291900 8.757931 10.407890 8.612712 6.867192 48 H 7.055495 7.543081 8.548525 6.960215 6.148422 16 17 18 19 20 16 C 0.000000 17 C 2.373094 0.000000 18 C 6.632847 6.767028 0.000000 19 C 1.383834 2.789407 7.990219 0.000000 20 C 2.755849 1.392026 8.106258 2.427811 0.000000 21 C 3.400551 4.186705 6.866172 4.128239 4.806572 22 C 6.649609 7.245621 1.368316 8.005112 8.519629 23 C 2.362504 2.386245 8.616405 1.386724 1.385422 24 C 7.909156 7.745019 1.475059 9.256518 9.116123 25 C 4.533786 4.157171 7.381250 5.131196 4.789979 26 C 9.123595 9.105364 2.508329 10.485341 10.472557 27 C 8.097281 7.514902 2.483841 9.393353 8.887043 28 C 10.319175 10.099179 3.779039 11.672318 11.477764 29 C 9.420417 8.685942 3.763266 10.698176 10.045464 30 C 10.451757 9.911628 4.266829 11.768648 11.284370 31 C 11.805500 11.137007 5.704674 13.106942 12.498399 32 H 2.765805 3.843648 4.315306 3.984804 4.808182 33 H 4.122904 4.470988 3.655236 5.449156 5.722685 34 H 2.942020 4.210546 4.675611 4.230226 5.210493 35 H 4.556187 3.776759 4.067055 5.573279 4.937184 36 H 3.387511 2.955407 5.333945 4.162658 3.801721 37 H 4.577895 4.587521 4.290576 5.535251 5.538884 38 H 3.964893 2.856963 4.913624 5.015775 4.170989 39 H 3.354536 1.083655 6.546208 3.873021 2.148844 40 H 2.153663 3.872017 8.654910 1.082655 3.413033 41 H 3.838871 2.167469 8.869496 3.400131 1.083191 42 H 3.332418 4.693415 7.091066 3.994737 5.204504 43 H 7.564836 8.280491 2.213369 8.911776 9.542879 44 H 5.408419 4.677225 8.122310 5.878314 5.193554 45 H 9.246996 9.497206 2.735776 10.612213 10.839364 46 H 7.328366 6.549710 2.671907 8.579353 7.910657 47 H 11.255308 11.132635 4.655711 12.617471 12.509998 48 H 9.759952 8.769963 4.633407 10.981911 10.094471 21 22 23 24 25 21 C 0.000000 22 C 6.832465 0.000000 23 C 4.757255 8.824168 0.000000 24 C 7.930491 2.537219 9.767505 0.000000 25 C 2.090773 7.697370 5.220466 8.159144 0.000000 26 C 9.010035 3.023556 11.071080 1.401223 9.319391 27 C 8.100408 3.767093 9.712638 1.400753 7.981896 28 C 10.086487 4.405493 12.173362 2.421825 10.193420 29 C 9.280433 4.948582 10.947124 2.421690 8.982276 30 C 10.208016 5.204286 12.116869 2.791917 10.039579 31 C 11.470162 6.618006 13.393613 4.229778 11.158203 32 H 4.770975 4.231467 4.836456 5.696878 5.925672 33 H 3.246693 3.812811 6.102493 4.687347 3.888001 34 H 2.643428 4.438596 5.188994 5.966737 4.134338 35 H 6.320273 4.867124 5.699663 4.857009 6.509555 36 H 5.985498 5.799225 4.305781 6.371707 6.460746 37 H 6.875947 4.680686 5.931778 5.329383 7.535724 38 H 3.771182 5.617388 5.061841 5.617750 3.252441 39 H 4.682251 7.215317 3.372761 7.352951 4.242706 40 H 4.579622 8.521669 2.162815 9.985124 5.828848 41 H 5.643993 9.387496 2.141177 9.780952 5.305449 42 H 1.081179 6.856427 4.881016 8.269678 3.151688 43 H 7.551423 1.079868 9.794448 2.942208 8.482392 44 H 3.134986 8.547068 5.754626 8.771572 1.080450 45 H 9.151595 2.727617 11.316388 2.161794 9.682637 46 H 7.458983 4.030330 8.801401 2.146220 7.225605 47 H 10.958860 5.069788 13.168211 3.406366 11.127512 48 H 9.612757 5.890937 11.098975 3.406492 9.090420 26 27 28 29 30 26 C 0.000000 27 C 2.416410 0.000000 28 C 1.385710 2.791318 0.000000 29 C 2.790474 1.386779 2.428159 0.000000 30 C 2.407528 2.408028 1.400185 1.399141 0.000000 31 C 3.721543 3.722676 2.455470 2.455475 1.437862 32 H 6.806849 6.149364 8.076192 7.528319 8.390588 33 H 5.784289 4.969713 6.883876 6.213104 7.067450 34 H 6.995226 6.436662 8.227800 7.757441 8.562866 35 H 6.180331 4.649928 7.118989 5.833201 6.969457 36 H 7.650744 6.339292 8.706292 7.574124 8.672073 37 H 6.464839 5.525469 7.556360 6.766134 7.686801 38 H 6.953976 5.263942 7.816180 6.352790 7.553888 39 H 8.743216 6.943744 9.629057 8.022807 9.308468 40 H 11.155778 10.228698 12.391167 11.560394 12.575790 41 H 11.161997 9.421377 12.093487 10.500761 11.792423 42 H 9.279937 8.600530 10.436146 9.835462 10.687721 43 H 2.916797 4.305238 4.248097 5.303686 5.278759 44 H 9.938112 8.450729 10.711180 9.342086 10.437719 45 H 1.084563 3.403864 2.134043 3.874915 3.386271 46 H 3.394088 1.083582 3.874813 2.149071 3.394971 47 H 2.149452 3.875392 1.084110 3.408713 2.156474 48 H 3.874651 2.150666 3.408606 1.084207 2.155029 31 32 33 34 35 31 C 0.000000 32 H 9.799505 0.000000 33 H 8.392940 3.331260 0.000000 34 H 9.941466 2.564266 1.782799 0.000000 35 H 8.217543 3.061714 4.263589 4.697412 0.000000 36 H 9.955722 2.504205 4.745649 4.523717 1.777708 37 H 8.998701 2.488933 4.907923 4.832406 1.774794 38 H 8.734034 4.038597 2.563246 3.505320 3.447324 39 H 10.465130 4.296943 4.512912 4.670397 3.443727 40 H 13.940591 4.520541 6.127615 4.696668 6.460126 41 H 12.942331 5.782044 6.577542 6.218131 5.488107 42 H 11.996651 4.679159 3.638096 2.535573 6.706027 43 H 6.620882 5.167918 4.627726 5.200244 5.929762 44 H 11.468143 6.865870 4.777366 5.186087 7.123851 45 H 4.587344 6.828854 5.986796 6.997483 6.639037 46 H 4.601623 5.586729 4.469504 5.938677 3.804145 47 H 2.673525 8.952826 7.777393 9.067036 8.135515 48 H 2.673042 8.063675 6.701072 8.299133 6.058991 36 37 38 39 40 36 H 0.000000 37 H 1.774222 0.000000 38 H 3.960421 4.799242 0.000000 39 H 3.087089 4.627508 2.395576 0.000000 40 H 4.983823 6.205656 5.991068 4.955610 0.000000 41 H 4.457064 6.227348 4.731009 2.502844 4.297048 42 H 6.206731 6.992292 4.581993 5.346350 4.208887 43 H 6.843961 5.658354 6.595173 8.270125 9.362125 44 H 7.147181 8.296834 3.770036 4.604737 6.604506 45 H 7.954347 6.669322 7.473080 9.247238 11.194801 46 H 5.518129 4.929648 4.346132 5.921958 9.466251 47 H 9.688742 8.464737 8.849392 10.688639 13.299245 48 H 7.826308 7.186117 6.447326 8.001578 11.900691 41 42 43 44 45 41 H 0.000000 42 H 6.127996 0.000000 43 H 10.429640 7.506994 0.000000 44 H 5.509716 4.167954 9.335275 0.000000 45 H 11.600487 9.299828 2.266448 10.380503 0.000000 46 H 8.399195 8.025682 4.774211 7.663390 4.294822 47 H 13.146769 11.261997 4.704448 11.655425 2.461871 48 H 10.445082 10.257963 6.323834 9.336144 4.959059 46 47 48 46 H 0.000000 47 H 4.958906 0.000000 48 H 2.485695 4.301025 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2894201 0.0617778 0.0598762 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3108.2721517004 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : TetraHydroFuran, Eps= 7.425700 Eps(inf)= 1.974025 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-44069.chk" B after Tr= -0.000429 -0.000143 0.000224 Rot= 1.000000 0.000005 0.000012 0.000010 Ang= 0.00 deg. ExpMin= 1.17D-01 ExpMax= 2.19D+04 ExpMxC= 3.30D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 1009 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 1009 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= 41381388. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 236. Iteration 1 A*A^-1 deviation from orthogonality is 2.22D-15 for 3251 569. Iteration 1 A^-1*A deviation from unit magnitude is 4.00D-15 for 242. Iteration 1 A^-1*A deviation from orthogonality is 3.11D-15 for 2628 2174. EnCoef did 1 forward-backward iterations Error on total polarization charges = 0.00945 SCF Done: E(RM062X) = -1794.87981434 A.U. after 10 cycles NFock= 10 Conv=0.79D-08 -V/T= 2.0070 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000019653 -0.000012788 -0.000005943 2 9 -0.000000128 -0.000003300 -0.000000691 3 9 -0.000001941 0.000001150 -0.000000153 4 8 0.000001622 0.000003740 0.000000598 5 7 0.000009496 0.000010298 0.000015444 6 7 -0.000001596 -0.000003783 0.000004250 7 7 -0.000003339 -0.000001524 0.000002923 8 7 -0.000001626 -0.000000523 0.000003436 9 7 0.020417148 0.005862634 -0.009556742 10 6 0.000003402 -0.000003706 -0.000003570 11 6 0.000002982 -0.000001234 -0.000001660 12 6 0.000001158 -0.000008392 -0.000002804 13 6 -0.000002643 0.000011788 0.000005496 14 6 0.000003603 0.000001196 -0.000001341 15 6 -0.000013546 -0.000010852 0.000017952 16 6 -0.000000055 0.000003188 0.000000891 17 6 0.000001102 -0.000006514 -0.000000601 18 6 -0.000005708 -0.000009831 0.000021851 19 6 -0.000000345 -0.000000692 -0.000000198 20 6 -0.000000970 0.000001960 0.000000649 21 6 -0.000003763 -0.000008034 -0.000002579 22 6 0.000004205 0.000013387 -0.000015626 23 6 0.000001395 0.000000737 0.000000381 24 6 0.000056391 0.000016644 -0.000028250 25 6 -0.000001421 -0.000000416 0.000004494 26 6 -0.000093528 -0.000023355 -0.000001642 27 6 -0.000059794 -0.000017609 0.000067977 28 6 0.000007034 0.000079098 -0.000239172 29 6 0.000211579 -0.000013334 0.000138560 30 6 -0.000510726 -0.000144661 0.000234049 31 6 -0.019979392 -0.005732149 0.009350254 32 1 -0.000009127 0.000001089 -0.000008261 33 1 -0.000000609 0.000000089 -0.000000717 34 1 0.000004745 -0.000003753 0.000001374 35 1 -0.000002272 0.000003143 -0.000003206 36 1 -0.000001044 -0.000001418 -0.000001911 37 1 0.000002720 0.000001523 -0.000003979 38 1 -0.000004905 -0.000001287 -0.000001731 39 1 -0.000000340 0.000003581 0.000001040 40 1 0.000000136 -0.000001220 -0.000000182 41 1 -0.000000626 0.000002865 0.000000567 42 1 0.000002125 -0.000001093 0.000004663 43 1 0.000000209 -0.000002604 -0.000004787 44 1 -0.000000483 0.000001116 0.000005841 45 1 -0.000010221 -0.000007795 0.000003309 46 1 -0.000007789 -0.000001275 0.000004966 47 1 0.000005913 -0.000001375 0.000001017 48 1 0.000000626 0.000005289 -0.000006234 ------------------------------------------------------------------- Cartesian Forces: Max 0.020417148 RMS 0.002716351 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.023292372 RMS 0.001445006 Search for a local minimum. Step number 202 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 63 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Use linear search instead of GDIIS. Skip linear search -- no minimum in search direction. Steepest descent instead of Quadratic search. Steepest descent step scaled to max of 0.05000. Iteration 1 RMS(Cart)= 0.00313728 RMS(Int)= 0.00000013 Iteration 2 RMS(Cart)= 0.00000036 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29787 -0.00001 0.00000 -0.00003 -0.00003 3.29785 R2 3.24211 0.00002 0.00000 0.00005 0.00005 3.24216 R3 2.55464 -0.00000 0.00000 -0.00000 -0.00000 2.55464 R4 2.53213 0.00000 0.00000 0.00000 0.00000 2.53214 R5 2.65868 0.00000 0.00000 0.00000 0.00000 2.65869 R6 1.83934 -0.00000 0.00000 -0.00000 -0.00000 1.83934 R7 2.54914 -0.00000 0.00000 -0.00000 -0.00000 2.54914 R8 2.74124 0.00000 0.00000 0.00001 0.00001 2.74125 R9 2.53556 -0.00000 0.00000 -0.00000 -0.00000 2.53556 R10 2.44880 0.00001 0.00000 0.00003 0.00003 2.44882 R11 2.60880 0.00001 0.00000 0.00002 0.00002 2.60882 R12 2.49833 0.00000 0.00000 0.00000 0.00000 2.49834 R13 2.49886 0.00000 0.00000 0.00000 0.00000 2.49886 R14 2.56131 -0.00000 0.00000 -0.00000 -0.00000 2.56131 R15 2.17104 0.02329 0.00000 0.05000 0.05000 2.22104 R16 2.93984 0.00000 0.00000 0.00000 0.00000 2.93984 R17 2.92473 -0.00000 0.00000 -0.00000 -0.00000 2.92472 R18 2.89469 0.00000 0.00000 0.00000 0.00000 2.89469 R19 2.89268 -0.00000 0.00000 -0.00000 -0.00000 2.89268 R20 2.84856 0.00000 0.00000 0.00001 0.00001 2.84857 R21 2.06948 0.00000 0.00000 0.00000 0.00000 2.06948 R22 2.06506 -0.00000 0.00000 -0.00000 -0.00000 2.06506 R23 2.05967 -0.00000 0.00000 -0.00000 -0.00000 2.05967 R24 2.63333 0.00000 0.00000 0.00000 0.00000 2.63333 R25 2.63704 -0.00000 0.00000 -0.00000 -0.00000 2.63704 R26 2.06065 -0.00000 0.00000 -0.00000 -0.00000 2.06065 R27 2.06427 0.00000 0.00000 0.00000 0.00000 2.06427 R28 2.06364 0.00000 0.00000 0.00000 0.00000 2.06364 R29 2.61507 0.00000 0.00000 0.00000 0.00000 2.61507 R30 2.63055 0.00000 0.00000 0.00000 0.00000 2.63055 R31 2.04781 0.00000 0.00000 0.00000 0.00000 2.04781 R32 2.58574 -0.00001 0.00000 -0.00002 -0.00002 2.58573 R33 2.78746 0.00004 0.00000 0.00009 0.00009 2.78755 R34 2.62053 -0.00000 0.00000 -0.00000 -0.00000 2.62053 R35 2.04592 0.00000 0.00000 0.00000 0.00000 2.04592 R36 2.61807 -0.00000 0.00000 -0.00000 -0.00000 2.61807 R37 2.04693 0.00000 0.00000 0.00000 0.00000 2.04693 R38 2.04313 -0.00000 0.00000 -0.00000 -0.00000 2.04313 R39 2.04065 -0.00000 0.00000 -0.00001 -0.00001 2.04065 R40 2.64793 -0.00007 0.00000 -0.00015 -0.00015 2.64777 R41 2.64704 -0.00007 0.00000 -0.00015 -0.00015 2.64689 R42 2.04175 0.00000 0.00000 0.00000 0.00000 2.04175 R43 2.61861 0.00009 0.00000 0.00019 0.00019 2.61880 R44 2.04953 0.00001 0.00000 0.00002 0.00002 2.04954 R45 2.62063 0.00009 0.00000 0.00019 0.00019 2.62082 R46 2.04767 0.00000 0.00000 0.00001 0.00001 2.04768 R47 2.64597 -0.00017 0.00000 -0.00037 -0.00037 2.64560 R48 2.04867 0.00001 0.00000 0.00001 0.00001 2.04869 R49 2.64399 -0.00018 0.00000 -0.00038 -0.00038 2.64361 R50 2.04885 0.00001 0.00000 0.00001 0.00001 2.04887 R51 2.71717 0.00050 0.00000 0.00107 0.00107 2.71824 A1 1.56070 -0.00000 0.00000 -0.00001 -0.00001 1.56069 A2 1.87639 -0.00000 0.00000 -0.00000 -0.00000 1.87639 A3 2.09760 0.00000 0.00000 0.00000 0.00000 2.09760 A4 1.91306 -0.00000 0.00000 -0.00000 -0.00000 1.91306 A5 2.26402 -0.00000 0.00000 -0.00000 -0.00000 2.26402 A6 1.95074 0.00001 0.00000 0.00003 0.00003 1.95077 A7 1.79293 0.00000 0.00000 0.00000 0.00000 1.79294 A8 1.79177 -0.00000 0.00000 -0.00000 -0.00000 1.79177 A9 1.87142 0.00000 0.00000 0.00000 0.00000 1.87142 A10 1.90143 0.00000 0.00000 0.00000 0.00000 1.90143 A11 1.92967 -0.00000 0.00000 -0.00000 -0.00000 1.92967 A12 1.92138 -0.00000 0.00000 -0.00000 -0.00000 1.92138 A13 1.91065 0.00000 0.00000 0.00000 0.00000 1.91065 A14 1.92847 0.00000 0.00000 0.00000 0.00000 1.92848 A15 1.94036 -0.00000 0.00000 -0.00000 -0.00000 1.94036 A16 1.94837 0.00000 0.00000 0.00000 0.00000 1.94837 A17 1.85791 -0.00000 0.00000 -0.00000 -0.00000 1.85791 A18 1.92055 0.00000 0.00000 0.00000 0.00000 1.92055 A19 1.91220 -0.00000 0.00000 -0.00000 -0.00000 1.91220 A20 1.88231 -0.00000 0.00000 -0.00000 -0.00000 1.88231 A21 1.92777 0.00000 0.00000 0.00000 0.00000 1.92777 A22 1.89947 0.00000 0.00000 0.00000 0.00000 1.89947 A23 1.87787 -0.00000 0.00000 -0.00000 -0.00000 1.87787 A24 1.89337 -0.00000 0.00000 -0.00000 -0.00000 1.89336 A25 1.95315 -0.00000 0.00000 -0.00000 -0.00000 1.95315 A26 1.91162 -0.00000 0.00000 -0.00000 -0.00000 1.91162 A27 2.13272 0.00000 0.00000 0.00000 0.00000 2.13273 A28 2.11511 -0.00000 0.00000 -0.00000 -0.00000 2.11511 A29 2.03535 -0.00000 0.00000 -0.00000 -0.00000 2.03535 A30 1.91672 -0.00000 0.00000 -0.00000 -0.00000 1.91672 A31 1.92915 0.00000 0.00000 0.00000 0.00000 1.92915 A32 1.91892 -0.00000 0.00000 -0.00000 -0.00000 1.91892 A33 1.90343 -0.00000 0.00000 -0.00000 -0.00000 1.90343 A34 1.89926 0.00000 0.00000 0.00000 0.00000 1.89926 A35 1.89592 -0.00000 0.00000 -0.00000 -0.00000 1.89592 A36 1.98866 -0.00000 0.00000 -0.00001 -0.00001 1.98865 A37 2.11414 0.00000 0.00000 0.00000 0.00000 2.11414 A38 2.18038 0.00000 0.00000 0.00001 0.00001 2.18039 A39 2.07459 0.00000 0.00000 0.00000 0.00000 2.07460 A40 2.04854 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2.10989 A59 2.25184 -0.00001 0.00000 -0.00002 -0.00002 2.25182 A60 2.06681 0.00000 0.00000 0.00000 0.00000 2.06681 A61 2.08225 0.00000 0.00000 0.00000 0.00000 2.08225 A62 2.13413 -0.00000 0.00000 -0.00000 -0.00000 2.13413 A63 2.11848 0.00002 0.00000 0.00004 0.00004 2.11852 A64 2.08474 0.00003 0.00000 0.00007 0.00007 2.08481 A65 2.07996 -0.00005 0.00000 -0.00011 -0.00011 2.07986 A66 2.00136 -0.00000 0.00000 -0.00000 -0.00000 2.00136 A67 2.12466 0.00000 0.00000 0.00000 0.00000 2.12466 A68 2.15715 -0.00000 0.00000 -0.00000 -0.00000 2.15715 A69 2.10631 -0.00001 0.00000 -0.00001 -0.00001 2.10630 A70 2.09970 -0.00001 0.00000 -0.00002 -0.00002 2.09968 A71 2.07711 0.00001 0.00000 0.00003 0.00003 2.07714 A72 2.10536 -0.00001 0.00000 -0.00001 -0.00001 2.10535 A73 2.07630 -0.00001 0.00000 -0.00001 -0.00001 2.07628 A74 2.10152 0.00001 0.00000 0.00003 0.00003 2.10155 A75 2.08704 0.00005 0.00000 0.00011 0.00011 2.08715 A76 2.10302 -0.00003 0.00000 -0.00005 -0.00005 2.10297 A77 2.09311 -0.00003 0.00000 -0.00006 -0.00006 2.09305 A78 2.08773 0.00005 0.00000 0.00011 0.00011 2.08784 A79 2.10331 -0.00003 0.00000 -0.00005 -0.00005 2.10325 A80 2.09215 -0.00003 0.00000 -0.00006 -0.00006 2.09209 A81 2.09994 -0.00004 0.00000 -0.00009 -0.00009 2.09985 A82 2.09098 0.00002 0.00000 0.00005 0.00005 2.09103 A83 2.09226 0.00002 0.00000 0.00004 0.00004 2.09230 A84 3.14138 0.00000 0.00000 0.00000 0.00000 3.14138 A85 3.14154 0.00000 0.00000 0.00000 0.00000 3.14155 D1 0.00634 0.00000 0.00000 0.00000 0.00000 0.00634 D2 -3.13703 0.00000 0.00000 0.00000 0.00000 -3.13702 D3 -0.00627 -0.00000 0.00000 -0.00000 -0.00000 -0.00627 D4 3.12702 -0.00000 0.00000 -0.00000 -0.00000 3.12702 D5 -2.89466 -0.00000 0.00000 -0.00001 -0.00001 -2.89466 D6 -0.81570 -0.00000 0.00000 -0.00001 -0.00001 -0.81571 D7 1.30674 -0.00000 0.00000 -0.00001 -0.00001 1.30673 D8 3.02921 -0.00000 0.00000 -0.00001 -0.00001 3.02921 D9 0.01429 0.00000 0.00000 0.00000 0.00000 0.01429 D10 -1.02108 0.00000 0.00000 0.00001 0.00001 -1.02108 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1.25954 D48 -3.04147 0.00000 0.00000 0.00001 0.00001 -3.04146 D49 0.10169 0.00001 0.00000 0.00001 0.00001 0.10170 D50 1.18380 0.00000 0.00000 0.00000 0.00000 1.18381 D51 -1.95622 0.00000 0.00000 0.00001 0.00001 -1.95621 D52 -0.93507 0.00000 0.00000 0.00001 0.00001 -0.93506 D53 2.20810 0.00001 0.00000 0.00001 0.00001 2.20811 D54 1.10732 -0.00000 0.00000 -0.00000 -0.00000 1.10732 D55 -0.99358 -0.00000 0.00000 -0.00000 -0.00000 -0.99358 D56 -3.08656 -0.00000 0.00000 -0.00000 -0.00000 -3.08656 D57 -1.06043 -0.00000 0.00000 -0.00000 -0.00000 -1.06044 D58 3.12185 -0.00000 0.00000 -0.00000 -0.00000 3.12185 D59 1.02887 -0.00000 0.00000 -0.00000 -0.00000 1.02887 D60 -3.12715 -0.00000 0.00000 -0.00000 -0.00000 -3.12715 D61 1.05514 -0.00000 0.00000 -0.00000 -0.00000 1.05513 D62 -1.03784 -0.00000 0.00000 -0.00001 -0.00001 -1.03785 D63 1.85929 0.00000 0.00000 0.00001 0.00001 1.85930 D64 -1.28428 0.00001 0.00000 0.00001 0.00001 -1.28427 D65 -2.26078 0.00000 0.00000 0.00001 0.00001 -2.26077 D66 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0.00000 0.00000 -0.00738 D85 0.00531 0.00000 0.00000 0.00000 0.00000 0.00531 D86 -3.12711 0.00000 0.00000 0.00000 0.00000 -3.12711 D87 3.13927 -0.00000 0.00000 -0.00000 -0.00000 3.13927 D88 0.00685 -0.00000 0.00000 -0.00000 -0.00000 0.00685 D89 -2.96408 0.00001 0.00000 0.00003 0.00003 -2.96405 D90 0.17761 0.00001 0.00000 0.00003 0.00003 0.17764 D91 0.18543 0.00001 0.00000 0.00003 0.00003 0.18546 D92 -2.95607 0.00001 0.00000 0.00003 0.00003 -2.95604 D93 3.14090 -0.00000 0.00000 -0.00000 -0.00000 3.14090 D94 -0.00130 0.00000 0.00000 0.00000 0.00000 -0.00130 D95 -0.00252 0.00000 0.00000 0.00000 0.00000 -0.00252 D96 3.13846 0.00000 0.00000 0.00000 0.00000 3.13846 D97 3.14016 -0.00000 0.00000 -0.00000 -0.00000 3.14016 D98 -0.00082 -0.00000 0.00000 -0.00000 -0.00000 -0.00082 D99 -0.00173 -0.00000 0.00000 -0.00000 -0.00000 -0.00173 D100 3.14048 -0.00000 0.00000 -0.00000 -0.00000 3.14048 D101 -3.13357 0.00000 0.00000 0.00000 0.00000 -3.13356 D102 0.02092 0.00000 0.00000 0.00000 0.00000 0.02092 D103 0.00793 0.00000 0.00000 0.00000 0.00000 0.00793 D104 -3.12077 0.00000 0.00000 0.00000 0.00000 -3.12076 D105 3.13516 -0.00000 0.00000 -0.00000 -0.00000 3.13516 D106 -0.00374 -0.00000 0.00000 -0.00000 -0.00000 -0.00374 D107 -0.00634 -0.00000 0.00000 -0.00000 -0.00000 -0.00634 D108 3.13795 -0.00000 0.00000 -0.00000 -0.00000 3.13795 D109 -0.00424 -0.00000 0.00000 -0.00000 -0.00000 -0.00424 D110 -3.13944 0.00000 0.00000 0.00000 0.00000 -3.13944 D111 3.12462 -0.00000 0.00000 -0.00000 -0.00000 3.12462 D112 -0.01057 -0.00000 0.00000 -0.00000 -0.00000 -0.01057 D113 0.00109 0.00000 0.00000 0.00000 0.00000 0.00109 D114 -3.13892 -0.00000 0.00000 -0.00000 -0.00000 -3.13892 D115 3.13995 -0.00000 0.00000 -0.00000 -0.00000 3.13995 D116 -0.00006 -0.00000 0.00000 -0.00000 -0.00000 -0.00006 D117 -0.00112 0.00000 0.00000 0.00000 0.00000 -0.00112 D118 -3.13966 0.00000 0.00000 0.00000 0.00000 -3.13966 D119 3.13412 -0.00000 0.00000 -0.00000 -0.00000 3.13411 D120 -0.00443 -0.00000 0.00000 -0.00000 -0.00000 -0.00443 D121 0.00268 0.00000 0.00000 0.00000 0.00000 0.00268 D122 3.14122 -0.00000 0.00000 -0.00000 -0.00000 3.14122 D123 -3.14048 0.00000 0.00000 0.00000 0.00000 -3.14048 D124 -0.00194 -0.00000 0.00000 -0.00000 -0.00000 -0.00194 Item Value Threshold Converged? Maximum Force 0.023292 0.000002 NO RMS Force 0.001445 0.000001 NO Maximum Displacement 0.044399 0.000006 NO RMS Displacement 0.003137 0.000004 NO Predicted change in Energy=-7.324018D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.754107 -1.551955 2.613007 2 9 0 -3.555638 -0.922154 1.741314 3 9 0 -6.939665 -0.985533 -1.489507 4 8 0 -0.784235 0.306153 -1.222899 5 7 0 -2.201721 2.003513 0.785986 6 7 0 1.568161 -1.038962 0.239326 7 7 0 -1.992292 2.743010 -0.322589 8 7 0 -3.827004 3.466178 0.769022 9 7 0 8.709694 0.785125 -1.738526 10 6 0 -1.506731 -0.180189 -0.117962 11 6 0 -0.868105 -1.539463 0.287898 12 6 0 -1.386241 0.832407 1.046297 13 6 0 -2.976757 -0.397448 -0.489780 14 6 0 -0.781070 -2.488956 -0.909624 15 6 0 0.497224 -1.351702 0.898526 16 6 0 -3.935037 -0.762939 0.453593 17 6 0 -3.421092 -0.238357 -1.803007 18 6 0 2.667114 -0.933429 1.068197 19 6 0 -5.270604 -0.966613 0.153964 20 6 0 -4.752989 -0.433786 -2.157406 21 6 0 -3.304640 2.437373 1.414999 22 6 0 2.412803 -1.173817 2.390998 23 6 0 -5.652981 -0.794617 -1.167857 24 6 0 3.971924 -0.574731 0.481037 25 6 0 -2.990701 3.608940 -0.288000 26 6 0 5.155155 -0.657384 1.226914 27 6 0 4.032683 -0.141968 -0.849720 28 6 0 6.372058 -0.307710 0.663581 29 6 0 5.245405 0.208652 -1.424004 30 6 0 6.418519 0.127600 -0.666200 31 6 0 7.679364 0.489463 -1.256459 32 1 0 -1.521157 -1.972854 1.052743 33 1 0 -0.341435 1.141572 1.129782 34 1 0 -1.716410 0.404830 1.992930 35 1 0 -0.119947 -2.068137 -1.667849 36 1 0 -1.769885 -2.646537 -1.346285 37 1 0 -0.382429 -3.454498 -0.591281 38 1 0 -1.022415 1.242692 -1.339284 39 1 0 -2.695236 0.037343 -2.558938 40 1 0 -5.980956 -1.245955 0.921759 41 1 0 -5.095173 -0.311289 -3.177802 42 1 0 -3.673442 1.982670 2.323942 43 1 0 3.091482 -1.142821 3.230368 44 1 0 -3.111921 4.367186 -1.048092 45 1 0 5.131958 -1.008530 2.252805 46 1 0 3.116045 -0.082553 -1.424526 47 1 0 7.285947 -0.374746 1.242913 48 1 0 5.289861 0.545741 -2.453526 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.441891 0.000000 3 F 8.737596 4.679087 0.000000 4 O 4.531361 4.239807 6.295145 0.000000 5 N 4.971547 3.362332 6.046518 2.987627 0.000000 6 N 2.561290 5.340686 8.681867 3.079156 4.875192 7 N 5.882785 4.487446 6.303985 2.865002 1.348946 8 N 7.040491 4.502938 5.882801 4.817878 2.186600 9 N 9.364248 12.863221 15.751180 9.519978 11.265727 10 C 3.801490 2.864514 5.660962 1.406916 2.463471 11 C 2.835112 3.117101 6.350578 2.386596 3.818286 12 C 3.566630 2.875381 6.369908 2.405952 1.450606 13 C 4.987938 2.363937 4.129157 2.416541 2.827168 14 C 3.955208 4.144945 6.365912 2.812611 5.007557 15 C 1.745146 4.161789 7.819469 2.981789 4.307486 16 C 5.222422 1.351857 3.585104 3.725740 3.281483 17 C 6.217637 3.612186 3.610666 2.754275 3.635345 18 C 2.535470 6.259062 9.941568 4.324060 5.693051 19 C 6.533503 2.337256 2.342460 4.862426 4.317308 20 C 7.371245 4.107575 2.352035 4.143889 4.594884 21 C 5.815788 3.384657 5.776318 4.225286 1.341761 22 C 1.715677 6.008969 10.127311 5.046941 5.827977 23 C 7.477919 3.588647 1.339949 4.991934 4.853682 24 C 3.981784 7.640234 11.095701 5.128392 6.697330 25 C 7.005302 4.996807 6.176335 4.080555 2.086463 26 C 4.700077 8.729983 12.400455 6.496640 7.835713 27 C 4.972686 8.056349 11.023309 4.852090 6.793115 28 C 6.075342 10.004909 13.501748 7.426182 8.880677 29 C 6.290385 9.421056 12.243622 6.033780 7.972782 30 C 6.757193 10.314161 13.429742 7.226442 8.940717 31 C 8.191418 11.713435 14.695099 8.465651 10.202929 32 H 2.790772 2.391069 6.066141 3.303857 4.042997 33 H 3.264238 3.868338 7.410931 2.535568 2.078895 34 H 3.212002 2.281876 6.429842 3.349663 2.061075 35 H 4.399562 4.973895 6.907415 2.505296 5.189742 36 H 4.821269 3.961776 5.431949 3.115302 5.133812 37 H 3.896004 4.682202 7.063989 3.834434 5.915790 38 H 5.156228 4.538045 6.324665 0.973335 2.546837 39 H 6.416608 4.489219 4.495012 2.347165 3.911253 40 H 6.950901 2.580443 2.607901 5.832196 4.985990 41 H 8.323869 5.190474 2.589806 4.773579 5.426047 42 H 5.672770 2.965019 5.832738 4.872197 2.128780 43 H 2.451907 6.815437 11.087194 6.078840 6.625135 44 H 7.961535 5.996231 6.595307 4.684087 3.127180 45 H 4.426131 8.703069 12.638414 6.986434 8.062680 46 H 4.903016 7.432282 10.096380 3.924784 6.125085 47 H 6.777013 10.866831 14.498524 8.465913 9.791871 48 H 7.116400 9.899204 12.362663 6.202136 8.291160 6 7 8 9 10 6 N 0.000000 7 N 5.224547 0.000000 8 N 7.048735 2.254052 0.000000 9 N 7.631558 10.971358 13.063102 0.000000 10 C 3.212492 2.970309 4.412074 10.389100 0.000000 11 C 2.487620 4.469460 5.834638 10.062025 1.555697 12 C 3.589111 2.427252 3.601521 10.473079 1.547698 13 C 4.647517 3.295392 4.151519 11.812324 1.531806 14 C 2.990226 5.402327 6.896317 10.073792 2.546315 15 C 1.295862 4.945248 6.475159 8.886211 2.534073 16 C 5.514281 4.082695 4.242239 12.926373 2.561825 17 C 5.450205 3.622383 4.528098 12.174056 2.550988 18 C 1.380530 6.095946 7.849816 6.880689 4.404013 19 C 6.839680 4.973503 4.702331 14.216147 3.854756 20 C 6.787304 4.591299 4.962978 13.524239 3.842113 21 C 6.100107 2.198836 1.322342 12.530717 3.526198 22 C 2.315448 6.489219 7.943270 7.780826 4.758668 23 C 7.361029 5.160419 5.023949 14.460556 4.321017 24 C 2.460083 6.872052 8.788353 5.405750 5.525407 25 C 6.531790 1.322062 1.355389 12.123415 4.072907 26 C 3.739980 8.065336 9.894069 4.848651 6.813011 27 C 2.839804 6.700843 8.798507 4.850145 5.587668 28 C 4.877720 8.957778 10.875395 3.525471 7.918484 29 C 4.224373 7.747280 9.885820 3.525982 6.888271 30 C 5.070189 8.814771 10.870911 2.613753 7.950150 31 C 6.474586 9.974544 12.056530 1.175323 9.280568 32 H 3.328316 4.934864 5.914431 10.957552 2.141123 33 H 3.032193 2.720169 4.205132 9.501430 2.159127 34 H 3.993504 3.302246 3.914640 11.080254 2.200472 35 H 2.747040 5.335029 7.092901 9.279475 2.808855 36 H 4.030013 5.490413 6.787602 11.034117 2.767833 37 H 3.213958 6.408819 7.849285 10.097390 3.494165 38 H 3.795924 2.055550 4.153861 9.751037 1.936692 39 H 5.212031 3.579947 4.910512 11.458826 2.723643 40 H 7.582726 5.776650 5.183342 15.067103 4.715461 41 H 7.523715 5.206616 5.608469 13.922930 4.717703 42 H 6.399241 3.226222 2.154566 13.087391 3.916055 43 H 3.358218 7.319013 8.669864 7.744107 5.769015 44 H 7.265470 2.101873 2.150596 12.371679 4.911252 45 H 4.093370 8.453500 10.123617 5.652267 7.097808 46 H 2.465576 5.940807 8.100066 5.669248 4.804862 47 H 5.843068 9.912463 11.767537 3.501619 8.899495 48 H 4.859402 7.899281 10.101039 3.501969 7.223261 11 12 13 14 15 11 C 0.000000 12 C 2.543502 0.000000 13 C 2.520991 2.530182 0.000000 14 C 1.530742 3.901707 3.061326 0.000000 15 C 1.507397 2.887838 3.860899 2.489335 0.000000 16 C 3.168047 3.064766 1.393498 3.845128 4.493278 17 C 3.547183 3.661378 1.395460 3.582324 4.887844 18 C 3.670684 4.421351 5.879443 4.268655 2.216340 19 C 4.441631 4.372758 2.449507 4.858463 5.828422 20 C 4.721690 4.816840 2.436657 4.642933 6.143779 21 C 4.798154 2.528262 3.431020 6.003415 5.392402 22 C 3.914216 4.501765 6.160275 4.777502 2.434863 23 C 5.056585 5.074914 2.789212 5.164590 6.511935 24 C 4.939017 5.568616 7.018410 5.309345 3.584902 25 C 5.598493 3.473294 4.011490 6.515613 6.179112 26 C 6.159502 6.711330 8.315203 6.569491 4.720830 27 C 5.221580 5.823146 7.023324 5.355759 4.125445 28 C 7.353797 7.850958 9.420120 7.641993 5.971499 29 C 6.584946 7.104237 8.297233 6.622693 5.511268 30 C 7.535536 8.021451 9.411590 7.664183 6.300670 31 C 8.919687 9.359781 10.720417 8.976091 7.721204 32 H 1.095122 2.808511 2.641979 2.159856 2.117422 33 H 2.859038 1.092782 3.454922 4.187265 2.640689 34 H 2.721586 1.089930 2.897581 4.204008 3.030396 35 H 2.159672 4.169322 3.512892 1.090448 2.735043 36 H 2.170109 4.239656 2.692311 1.092364 3.443190 37 H 2.162451 4.697537 4.010785 1.092030 2.723062 38 H 3.226751 2.447795 2.689083 3.764047 3.748063 39 H 3.732185 3.917055 2.133006 3.573017 4.906659 40 H 5.160346 5.044453 3.426020 5.651357 6.479084 41 H 5.602463 5.736482 3.423532 5.338384 6.998129 42 H 4.941741 2.861253 3.750648 6.230345 5.526689 43 H 4.949120 5.359262 7.156718 5.826515 3.494466 44 H 6.458180 4.456355 4.799138 7.242839 7.037111 45 H 6.335891 6.879799 8.581752 6.867061 4.840723 46 H 4.574761 5.216579 6.172127 4.609056 3.723645 47 H 8.291995 8.758009 10.407970 8.612785 6.867300 48 H 7.055780 7.543293 8.548853 6.960547 6.148651 16 17 18 19 20 16 C 0.000000 17 C 2.373093 0.000000 18 C 6.632889 6.767067 0.000000 19 C 1.383835 2.789406 7.990262 0.000000 20 C 2.755849 1.392027 8.106299 2.427810 0.000000 21 C 3.400544 4.186723 6.866180 4.128238 4.806594 22 C 6.649619 7.245626 1.368307 8.005123 8.519636 23 C 2.362505 2.386246 8.616448 1.386724 1.385422 24 C 7.909248 7.745107 1.475109 9.256612 9.116213 25 C 4.533768 4.157183 7.381277 5.131177 4.789986 26 C 9.123637 9.105383 2.508333 10.485384 10.472579 27 C 8.097457 7.515106 2.483867 9.393539 8.887251 28 C 10.319281 10.099241 3.779133 11.672423 11.477828 29 C 9.420715 8.686289 3.763375 10.698489 10.045819 30 C 10.451944 9.911821 4.266960 11.768839 11.284566 31 C 11.806232 11.137709 5.705374 13.107674 12.499100 32 H 2.765808 3.843637 4.315352 3.984806 4.808173 33 H 4.122908 4.470989 3.655241 5.449163 5.722689 34 H 2.942032 4.210555 4.675613 4.230242 5.210507 35 H 4.556202 3.776760 4.067090 5.573295 4.937190 36 H 3.387534 2.955404 5.333987 4.162682 3.801723 37 H 4.577912 4.587517 4.290614 5.535270 5.538885 38 H 3.964887 2.856955 4.913664 5.015767 4.170980 39 H 3.354535 1.083655 6.546244 3.873020 2.148845 40 H 2.153664 3.872016 8.654954 1.082655 3.413032 41 H 3.838871 2.167470 8.869536 3.400130 1.083191 42 H 3.332417 4.693437 7.091063 3.994747 5.204533 43 H 7.564837 8.280492 2.213350 8.911778 9.542880 44 H 5.408397 4.677233 8.122342 5.878288 5.193555 45 H 9.247048 9.497234 2.735762 10.612266 10.839395 46 H 7.328576 6.549937 2.671927 8.579573 7.910889 47 H 11.255408 11.132696 4.655778 12.617570 12.510061 48 H 9.760263 8.770330 4.633495 10.982242 10.094850 21 22 23 24 25 21 C 0.000000 22 C 6.832453 0.000000 23 C 4.757268 8.824177 0.000000 24 C 7.930538 2.537265 9.767599 0.000000 25 C 2.090772 7.697379 5.220459 8.159207 0.000000 26 C 9.010051 3.023622 11.071113 1.401142 9.319412 27 C 8.100510 3.767092 9.712839 1.400675 7.982027 28 C 10.086555 4.405657 12.173447 2.421832 10.193474 29 C 9.280646 4.948646 10.947464 2.421699 8.982533 30 C 10.208147 5.204412 12.117065 2.791998 10.039730 31 C 11.470806 6.618694 13.394332 4.230427 11.158823 32 H 4.770969 4.231481 4.836453 5.696976 5.925670 33 H 3.246696 3.812809 6.102499 4.687390 3.888010 34 H 2.643428 4.438579 5.189011 5.966783 4.134341 35 H 6.320272 4.867122 5.699676 4.857096 6.509563 36 H 5.985507 5.799230 4.305796 6.371802 6.460754 37 H 6.875945 4.680686 5.931789 5.329476 7.535729 38 H 3.771191 5.617405 5.061832 5.617831 3.252456 39 H 4.682274 7.215320 3.372761 7.353034 4.242731 40 H 4.579614 8.521681 2.162815 9.985219 5.828820 41 H 5.644020 9.387502 2.141176 9.781040 5.305464 42 H 1.081179 6.856404 4.881040 8.269716 3.151687 43 H 7.551406 1.079865 9.794450 2.942231 8.482399 44 H 3.134986 8.547083 5.754610 8.771638 1.080450 45 H 9.151631 2.727677 11.316430 2.161718 9.682681 46 H 7.459097 4.030339 8.801632 2.146146 7.225729 47 H 10.958930 5.069925 13.168293 3.406347 11.127575 48 H 9.612970 5.890989 11.099337 3.406476 9.090676 26 27 28 29 30 26 C 0.000000 27 C 2.416196 0.000000 28 C 1.385810 2.791098 0.000000 29 C 2.790256 1.386878 2.427755 0.000000 30 C 2.407523 2.408020 1.399990 1.398941 0.000000 31 C 3.722100 3.723228 2.455827 2.455827 1.438430 32 H 6.806903 6.149525 8.076324 7.528586 8.390777 33 H 5.784304 4.969790 6.883949 6.213287 7.067579 34 H 6.995247 6.436748 8.227892 7.757628 8.562996 35 H 6.180338 4.650140 7.119046 5.833543 6.969656 36 H 7.650768 6.339498 8.706372 7.574459 8.672273 37 H 6.464867 5.525655 7.556458 6.766432 7.686998 38 H 6.953994 5.264122 7.816231 6.353108 7.554071 39 H 8.743223 6.943953 9.629098 8.023166 9.308659 40 H 11.155828 10.228876 12.391284 11.560695 12.575979 41 H 11.162012 9.421591 12.093537 10.501128 11.792619 42 H 9.279950 8.600615 10.436221 9.835653 10.687839 43 H 2.916886 4.305193 4.248292 5.303682 5.278862 44 H 9.938133 8.450869 10.711225 9.342355 10.437874 45 H 1.084572 3.403675 2.134158 3.874704 3.386240 46 H 3.393896 1.083586 3.874599 2.149180 3.394932 47 H 2.149515 3.875181 1.084118 3.408315 2.156269 48 H 3.874441 2.150728 3.408209 1.084214 2.154819 31 32 33 34 35 31 C 0.000000 32 H 9.800256 0.000000 33 H 8.393605 3.331265 0.000000 34 H 9.942146 2.564265 1.782798 0.000000 35 H 8.218261 3.061714 4.263570 4.697400 0.000000 36 H 9.956449 2.504206 4.745645 4.523722 1.777708 37 H 8.999433 2.488933 4.907912 4.832398 1.774794 38 H 8.734711 4.038598 2.563249 3.505323 3.447317 39 H 10.465811 4.296929 4.512911 4.670402 3.443718 40 H 13.941329 4.520547 6.127623 4.696685 6.460145 41 H 12.943012 5.782032 6.577546 6.218145 5.488109 42 H 11.997297 4.679150 3.638095 2.535571 6.706024 43 H 6.621528 5.167925 4.627724 5.200221 5.929757 44 H 11.468739 6.865868 4.777376 5.186090 7.123860 45 H 4.587831 6.828910 5.986831 6.997519 6.639037 46 H 4.602101 5.586926 4.469579 5.938785 3.804391 47 H 2.673667 8.952943 7.777465 9.067121 8.135563 48 H 2.673174 8.063945 6.701239 8.299317 6.059346 36 37 38 39 40 36 H 0.000000 37 H 1.774222 0.000000 38 H 3.960412 4.799238 0.000000 39 H 3.087072 4.627494 2.395569 0.000000 40 H 4.983851 6.205679 5.991060 4.955609 0.000000 41 H 4.457059 6.227343 4.731000 2.502845 4.297047 42 H 6.206742 6.992287 4.582001 5.346373 4.208890 43 H 6.843961 5.658349 6.595191 8.270125 9.362128 44 H 7.147188 8.296839 3.770051 4.604761 6.604471 45 H 7.954367 6.669337 7.473113 9.247254 11.194861 46 H 5.518373 4.929871 4.346308 5.922183 9.466466 47 H 9.688812 8.464817 8.849448 10.688681 13.299355 48 H 7.826662 7.186428 6.447644 8.001960 11.901010 41 42 43 44 45 41 H 0.000000 42 H 6.128030 0.000000 43 H 10.429641 7.506963 0.000000 44 H 5.509726 4.167954 9.335288 0.000000 45 H 11.600511 9.299860 2.266541 10.380548 0.000000 46 H 8.399428 8.025789 4.774182 7.663514 4.294661 47 H 13.146820 11.262070 4.704620 11.655482 2.461957 48 H 10.445478 10.258156 6.323825 9.336414 4.958855 46 47 48 46 H 0.000000 47 H 4.958699 0.000000 48 H 2.485774 4.300618 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2892746 0.0617306 0.0598286 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3107.3962735481 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : TetraHydroFuran, Eps= 7.425700 Eps(inf)= 1.974025 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-44069.chk" B after Tr= 0.000428 0.000145 -0.000220 Rot= 1.000000 -0.000005 -0.000012 -0.000010 Ang= -0.00 deg. ExpMin= 1.17D-01 ExpMax= 2.19D+04 ExpMxC= 3.30D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 1009 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 1009 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= 41425968. Iteration 1 A*A^-1 deviation from unit magnitude is 3.11D-15 for 1104. Iteration 1 A*A^-1 deviation from orthogonality is 3.15D-15 for 1345 233. Iteration 1 A^-1*A deviation from unit magnitude is 3.11D-15 for 1642. Iteration 1 A^-1*A deviation from orthogonality is 1.89D-15 for 821 243. Error on total polarization charges = 0.00946 SCF Done: E(RM062X) = -1794.87932462 A.U. after 10 cycles NFock= 10 Conv=0.84D-08 -V/T= 2.0070 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000038743 0.000000634 0.000002565 2 9 0.000002138 -0.000003467 -0.000000221 3 9 0.000002759 0.000001729 0.000001096 4 8 0.000004966 -0.000002013 0.000005498 5 7 0.000011771 0.000007192 0.000016338 6 7 0.000003223 0.000007038 -0.000011952 7 7 -0.000001233 -0.000001936 0.000000039 8 7 0.000000611 -0.000004401 0.000005706 9 7 -0.035992338 -0.010325002 0.016841152 10 6 0.000001798 0.000003248 -0.000005639 11 6 -0.000000767 -0.000001955 -0.000004037 12 6 -0.000002134 -0.000004599 -0.000003923 13 6 -0.000003538 0.000008270 0.000007113 14 6 0.000008318 -0.000002318 -0.000001906 15 6 0.000018695 -0.000000795 -0.000016441 16 6 -0.000002092 0.000003268 0.000000268 17 6 0.000001394 -0.000006296 -0.000002083 18 6 0.000013900 0.000000249 -0.000043827 19 6 0.000000862 -0.000000472 0.000000366 20 6 0.000000590 0.000002557 0.000000284 21 6 -0.000007718 -0.000005695 -0.000000889 22 6 -0.000012455 -0.000000394 0.000027747 23 6 -0.000002634 0.000000144 -0.000000209 24 6 -0.000100331 -0.000023200 0.000046751 25 6 0.000000013 -0.000001053 0.000003768 26 6 0.000168604 0.000017630 -0.000007749 27 6 0.000101719 0.000058268 -0.000114392 28 6 -0.000012482 -0.000136735 0.000418465 29 6 -0.000373756 0.000029055 -0.000246221 30 6 0.000899927 0.000257425 -0.000415074 31 6 0.035218832 0.010108329 -0.016481006 32 1 -0.000007652 0.000001265 -0.000007651 33 1 -0.000000010 0.000002484 -0.000000830 34 1 0.000003115 -0.000003485 0.000002179 35 1 -0.000002725 0.000003473 -0.000003863 36 1 0.000000420 0.000000440 0.000000809 37 1 0.000002195 0.000001364 -0.000004733 38 1 -0.000005705 0.000001676 -0.000002043 39 1 -0.000001003 0.000003440 0.000000492 40 1 0.000000310 -0.000001183 -0.000000117 41 1 -0.000000281 0.000002944 0.000000743 42 1 0.000001736 -0.000000961 0.000004865 43 1 0.000001859 -0.000004242 0.000003228 44 1 -0.000000349 0.000000973 0.000005810 45 1 0.000019661 0.000002097 -0.000013168 46 1 0.000013135 0.000005785 -0.000010946 47 1 -0.000009493 -0.000001109 -0.000006882 48 1 -0.000002600 0.000000333 0.000010519 ------------------------------------------------------------------- Cartesian Forces: Max 0.035992338 RMS 0.004788127 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.041057595 RMS 0.002547118 Search for a local minimum. Step number 203 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 63 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Use linear search instead of GDIIS. Skip linear search -- no minimum in search direction. Steepest descent instead of Quadratic search. Steepest descent step scaled to max of 0.05000. Iteration 1 RMS(Cart)= 0.00313872 RMS(Int)= 0.00000014 Iteration 2 RMS(Cart)= 0.00000028 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29785 0.00002 0.00000 0.00002 0.00002 3.29787 R2 3.24216 -0.00004 0.00000 -0.00005 -0.00005 3.24211 R3 2.55464 0.00000 0.00000 0.00000 0.00000 2.55464 R4 2.53214 -0.00000 0.00000 -0.00000 -0.00000 2.53213 R5 2.65869 -0.00000 0.00000 -0.00000 -0.00000 2.65868 R6 1.83934 0.00000 0.00000 0.00000 0.00000 1.83934 R7 2.54914 0.00000 0.00000 0.00000 0.00000 2.54914 R8 2.74125 -0.00000 0.00000 -0.00001 -0.00001 2.74124 R9 2.53556 0.00000 0.00000 0.00000 0.00000 2.53556 R10 2.44882 -0.00002 0.00000 -0.00003 -0.00003 2.44880 R11 2.60882 -0.00002 0.00000 -0.00002 -0.00002 2.60880 R12 2.49834 -0.00000 0.00000 -0.00000 -0.00000 2.49833 R13 2.49886 -0.00000 0.00000 -0.00000 -0.00000 2.49886 R14 2.56131 0.00000 0.00000 0.00000 0.00000 2.56131 R15 2.22104 -0.04106 0.00000 -0.05000 -0.05000 2.17104 R16 2.93984 -0.00000 0.00000 -0.00000 -0.00000 2.93984 R17 2.92472 0.00000 0.00000 0.00000 0.00000 2.92473 R18 2.89469 -0.00000 0.00000 -0.00000 -0.00000 2.89469 R19 2.89268 0.00000 0.00000 0.00000 0.00000 2.89268 R20 2.84857 -0.00000 0.00000 -0.00001 -0.00001 2.84856 R21 2.06948 -0.00000 0.00000 -0.00000 -0.00000 2.06948 R22 2.06506 0.00000 0.00000 0.00000 0.00000 2.06506 R23 2.05967 0.00000 0.00000 0.00000 0.00000 2.05967 R24 2.63333 -0.00000 0.00000 -0.00000 -0.00000 2.63333 R25 2.63704 0.00000 0.00000 0.00000 0.00000 2.63704 R26 2.06065 0.00000 0.00000 0.00000 0.00000 2.06065 R27 2.06427 -0.00000 0.00000 -0.00000 -0.00000 2.06427 R28 2.06364 -0.00000 0.00000 -0.00000 -0.00000 2.06364 R29 2.61507 -0.00000 0.00000 -0.00000 -0.00000 2.61507 R30 2.63055 -0.00000 0.00000 -0.00000 -0.00000 2.63055 R31 2.04781 -0.00000 0.00000 -0.00000 -0.00000 2.04781 R32 2.58573 0.00001 0.00000 0.00002 0.00002 2.58574 R33 2.78755 -0.00008 0.00000 -0.00010 -0.00010 2.78746 R34 2.62053 0.00000 0.00000 0.00000 0.00000 2.62053 R35 2.04592 -0.00000 0.00000 -0.00000 -0.00000 2.04592 R36 2.61807 0.00000 0.00000 0.00000 0.00000 2.61807 R37 2.04693 -0.00000 0.00000 -0.00000 -0.00000 2.04693 R38 2.04313 0.00000 0.00000 0.00000 0.00000 2.04313 R39 2.04065 0.00000 0.00000 0.00001 0.00001 2.04065 R40 2.64777 0.00013 0.00000 0.00015 0.00015 2.64793 R41 2.64689 0.00012 0.00000 0.00015 0.00015 2.64704 R42 2.04175 -0.00000 0.00000 -0.00000 -0.00000 2.04175 R43 2.61880 -0.00016 0.00000 -0.00019 -0.00019 2.61861 R44 2.04954 -0.00001 0.00000 -0.00002 -0.00002 2.04953 R45 2.62082 -0.00015 0.00000 -0.00019 -0.00019 2.62063 R46 2.04768 -0.00001 0.00000 -0.00001 -0.00001 2.04767 R47 2.64560 0.00030 0.00000 0.00037 0.00037 2.64597 R48 2.04869 -0.00001 0.00000 -0.00001 -0.00001 2.04867 R49 2.64361 0.00031 0.00000 0.00038 0.00038 2.64399 R50 2.04887 -0.00001 0.00000 -0.00001 -0.00001 2.04885 R51 2.71824 -0.00088 0.00000 -0.00107 -0.00107 2.71717 A1 1.56069 0.00000 0.00000 0.00001 0.00001 1.56070 A2 1.87639 -0.00000 0.00000 -0.00000 -0.00000 1.87638 A3 2.09760 -0.00000 0.00000 -0.00000 -0.00000 2.09760 A4 1.91306 0.00000 0.00000 0.00000 0.00000 1.91306 A5 2.26402 0.00000 0.00000 0.00000 0.00000 2.26402 A6 1.95077 -0.00002 0.00000 -0.00003 -0.00003 1.95074 A7 1.79294 -0.00000 0.00000 -0.00000 -0.00000 1.79293 A8 1.79177 0.00000 0.00000 0.00000 0.00000 1.79177 A9 1.87142 -0.00000 0.00000 -0.00000 -0.00000 1.87142 A10 1.90143 -0.00000 0.00000 -0.00000 -0.00000 1.90143 A11 1.92967 0.00000 0.00000 0.00000 0.00000 1.92967 A12 1.92138 0.00000 0.00000 0.00000 0.00000 1.92138 A13 1.91065 -0.00000 0.00000 -0.00000 -0.00000 1.91065 A14 1.92848 -0.00000 0.00000 -0.00000 -0.00000 1.92848 A15 1.94036 0.00000 0.00000 0.00000 0.00000 1.94036 A16 1.94837 -0.00000 0.00000 -0.00000 -0.00000 1.94837 A17 1.85791 0.00000 0.00000 0.00000 0.00000 1.85791 A18 1.92055 -0.00000 0.00000 -0.00000 -0.00000 1.92055 A19 1.91220 -0.00000 0.00000 -0.00000 -0.00000 1.91220 A20 1.88231 0.00000 0.00000 0.00000 0.00000 1.88231 A21 1.92777 -0.00000 0.00000 -0.00000 -0.00000 1.92777 A22 1.89947 -0.00000 0.00000 -0.00000 -0.00000 1.89947 A23 1.87787 0.00000 0.00000 0.00000 0.00000 1.87787 A24 1.89336 0.00000 0.00000 0.00000 0.00000 1.89336 A25 1.95315 0.00000 0.00000 0.00000 0.00000 1.95315 A26 1.91162 -0.00000 0.00000 -0.00000 -0.00000 1.91162 A27 2.13273 -0.00000 0.00000 -0.00000 -0.00000 2.13272 A28 2.11511 0.00000 0.00000 0.00000 0.00000 2.11511 A29 2.03535 0.00000 0.00000 0.00000 0.00000 2.03535 A30 1.91672 0.00000 0.00000 0.00000 0.00000 1.91672 A31 1.92915 -0.00000 0.00000 -0.00000 -0.00000 1.92915 A32 1.91892 0.00000 0.00000 0.00000 0.00000 1.91892 A33 1.90343 0.00000 0.00000 0.00000 0.00000 1.90343 A34 1.89926 -0.00000 0.00000 -0.00000 -0.00000 1.89926 A35 1.89592 0.00000 0.00000 0.00000 0.00000 1.89592 A36 1.98865 0.00001 0.00000 0.00001 0.00001 1.98866 A37 2.11414 0.00000 0.00000 0.00000 0.00000 2.11414 A38 2.18039 -0.00001 0.00000 -0.00001 -0.00001 2.18038 A39 2.07460 -0.00000 0.00000 -0.00000 -0.00000 2.07459 A40 2.04854 0.00000 0.00000 0.00000 0.00000 2.04854 A41 2.16002 -0.00000 0.00000 -0.00000 -0.00000 2.16002 A42 2.12733 -0.00000 0.00000 -0.00000 -0.00000 2.12733 A43 2.06257 0.00000 0.00000 0.00000 0.00000 2.06257 A44 2.09325 0.00000 0.00000 0.00000 0.00000 2.09325 A45 2.00320 0.00003 0.00000 0.00004 0.00004 2.00324 A46 2.07572 -0.00002 0.00000 -0.00003 -0.00003 2.07569 A47 2.20425 -0.00001 0.00000 -0.00001 -0.00001 2.20423 A48 2.04233 -0.00000 0.00000 -0.00000 -0.00000 2.04233 A49 2.11491 0.00000 0.00000 0.00000 0.00000 2.11491 A50 2.12594 0.00000 0.00000 0.00000 0.00000 2.12594 A51 2.06721 -0.00000 0.00000 -0.00000 -0.00000 2.06721 A52 2.12494 -0.00000 0.00000 -0.00000 -0.00000 2.12494 A53 2.09104 0.00000 0.00000 0.00000 0.00000 2.09104 A54 1.92546 -0.00000 0.00000 -0.00000 -0.00000 1.92546 A55 2.13947 0.00000 0.00000 0.00000 0.00000 2.13947 A56 2.21823 0.00000 0.00000 0.00000 0.00000 2.21823 A57 1.92144 -0.00002 0.00000 -0.00002 -0.00002 1.92142 A58 2.10989 0.00001 0.00000 0.00001 0.00001 2.10990 A59 2.25182 0.00001 0.00000 0.00002 0.00002 2.25184 A60 2.06681 -0.00000 0.00000 -0.00000 -0.00000 2.06681 A61 2.08225 -0.00000 0.00000 -0.00000 -0.00000 2.08225 A62 2.13413 0.00000 0.00000 0.00000 0.00000 2.13413 A63 2.11852 -0.00004 0.00000 -0.00004 -0.00004 2.11848 A64 2.08481 -0.00006 0.00000 -0.00007 -0.00007 2.08474 A65 2.07986 0.00009 0.00000 0.00011 0.00011 2.07997 A66 2.00136 0.00000 0.00000 0.00000 0.00000 2.00136 A67 2.12466 -0.00000 0.00000 -0.00000 -0.00000 2.12466 A68 2.15715 0.00000 0.00000 0.00000 0.00000 2.15715 A69 2.10630 0.00001 0.00000 0.00001 0.00001 2.10631 A70 2.09968 0.00001 0.00000 0.00002 0.00002 2.09970 A71 2.07714 -0.00002 0.00000 -0.00003 -0.00003 2.07711 A72 2.10535 0.00001 0.00000 0.00001 0.00001 2.10536 A73 2.07628 0.00001 0.00000 0.00001 0.00001 2.07630 A74 2.10155 -0.00002 0.00000 -0.00003 -0.00003 2.10152 A75 2.08715 -0.00009 0.00000 -0.00011 -0.00011 2.08704 A76 2.10297 0.00004 0.00000 0.00005 0.00005 2.10302 A77 2.09305 0.00005 0.00000 0.00006 0.00006 2.09311 A78 2.08784 -0.00009 0.00000 -0.00011 -0.00011 2.08773 A79 2.10325 0.00005 0.00000 0.00005 0.00005 2.10331 A80 2.09209 0.00005 0.00000 0.00006 0.00006 2.09215 A81 2.09985 0.00007 0.00000 0.00009 0.00009 2.09994 A82 2.09103 -0.00004 0.00000 -0.00005 -0.00005 2.09098 A83 2.09230 -0.00003 0.00000 -0.00004 -0.00004 2.09226 A84 3.14138 -0.00000 0.00000 -0.00000 -0.00000 3.14138 A85 3.14155 -0.00000 0.00000 -0.00000 -0.00000 3.14154 D1 0.00634 -0.00000 0.00000 -0.00000 -0.00000 0.00634 D2 -3.13702 -0.00000 0.00000 -0.00000 -0.00000 -3.13702 D3 -0.00627 0.00000 0.00000 0.00000 0.00000 -0.00627 D4 3.12702 -0.00000 0.00000 -0.00000 -0.00000 3.12702 D5 -2.89466 -0.00001 0.00000 -0.00001 -0.00001 -2.89467 D6 -0.81571 -0.00000 0.00000 -0.00000 -0.00000 -0.81571 D7 1.30673 -0.00000 0.00000 -0.00000 -0.00000 1.30673 D8 3.02921 -0.00000 0.00000 -0.00000 -0.00000 3.02920 D9 0.01429 0.00000 0.00000 0.00000 0.00000 0.01429 D10 -1.02108 0.00000 0.00000 0.00000 0.00000 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0.00000 0.02093 D103 0.00793 0.00000 0.00000 0.00000 0.00000 0.00793 D104 -3.12076 0.00000 0.00000 0.00000 0.00000 -3.12076 D105 3.13516 -0.00000 0.00000 -0.00000 -0.00000 3.13516 D106 -0.00374 -0.00000 0.00000 -0.00000 -0.00000 -0.00374 D107 -0.00634 -0.00000 0.00000 -0.00000 -0.00000 -0.00634 D108 3.13795 -0.00000 0.00000 -0.00000 -0.00000 3.13795 D109 -0.00424 0.00000 0.00000 0.00000 0.00000 -0.00424 D110 -3.13944 0.00000 0.00000 0.00000 0.00000 -3.13944 D111 3.12462 -0.00000 0.00000 -0.00000 -0.00000 3.12462 D112 -0.01057 -0.00000 0.00000 -0.00000 -0.00000 -0.01057 D113 0.00109 0.00000 0.00000 0.00000 0.00000 0.00109 D114 -3.13892 0.00000 0.00000 0.00000 0.00000 -3.13892 D115 3.13995 0.00000 0.00000 0.00000 0.00000 3.13995 D116 -0.00006 0.00000 0.00000 0.00000 0.00000 -0.00006 D117 -0.00112 -0.00000 0.00000 -0.00000 -0.00000 -0.00112 D118 -3.13966 -0.00000 0.00000 -0.00000 -0.00000 -3.13966 D119 3.13411 -0.00000 0.00000 -0.00000 -0.00000 3.13411 D120 -0.00443 -0.00000 0.00000 -0.00000 -0.00000 -0.00443 D121 0.00268 0.00000 0.00000 0.00000 0.00000 0.00268 D122 3.14122 0.00000 0.00000 0.00000 0.00000 3.14122 D123 -3.14048 -0.00000 0.00000 -0.00000 -0.00000 -3.14048 D124 -0.00194 0.00000 0.00000 0.00000 0.00000 -0.00194 Item Value Threshold Converged? Maximum Force 0.041058 0.000002 NO RMS Force 0.002547 0.000001 NO Maximum Displacement 0.044421 0.000006 NO RMS Displacement 0.003139 0.000004 NO Predicted change in Energy=-1.965913D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.754894 -1.551800 2.612704 2 9 0 -3.554914 -0.922151 1.741303 3 9 0 -6.939173 -0.985683 -1.489271 4 8 0 -0.783781 0.306272 -1.223101 5 7 0 -2.201202 2.003565 0.785881 6 7 0 1.568748 -1.038740 0.238963 7 7 0 -1.991883 2.743065 -0.322713 8 7 0 -3.826553 3.466152 0.769022 9 7 0 8.686187 0.778907 -1.728255 10 6 0 -1.506181 -0.180102 -0.118118 11 6 0 -0.867471 -1.539353 0.287691 12 6 0 -1.385654 0.832497 1.046135 13 6 0 -2.976223 -0.397424 -0.489833 14 6 0 -0.780469 -2.488834 -0.909843 15 6 0 0.497887 -1.351536 0.898230 16 6 0 -3.934418 -0.762954 0.453610 17 6 0 -3.420658 -0.238355 -1.803029 18 6 0 2.667726 -0.933174 1.067776 19 6 0 -5.269996 -0.966687 0.154079 20 6 0 -4.752571 -0.433843 -2.157331 21 6 0 -3.304099 2.437375 1.414967 22 6 0 2.413536 -1.173589 2.390605 23 6 0 -5.652476 -0.794710 -1.167714 24 6 0 3.972431 -0.574415 0.480548 25 6 0 -2.990329 3.608948 -0.288059 26 6 0 5.155758 -0.657055 1.226426 27 6 0 4.032983 -0.141606 -0.850285 28 6 0 6.372552 -0.307354 0.663120 29 6 0 5.245506 0.209083 -1.424706 30 6 0 6.418824 0.128042 -0.666846 31 6 0 7.679104 0.489839 -1.256968 32 1 0 -1.520455 -1.972777 1.052574 33 1 0 -0.340855 1.141709 1.129547 34 1 0 -1.715737 0.404905 1.992792 35 1 0 -0.119415 -2.067980 -1.668109 36 1 0 -1.769305 -2.646456 -1.346438 37 1 0 -0.381764 -3.454360 -0.591533 38 1 0 -1.022012 1.242802 -1.339469 39 1 0 -2.694869 0.037374 -2.559013 40 1 0 -5.980280 -1.246058 0.921927 41 1 0 -5.094834 -0.311364 -3.177702 42 1 0 -3.672818 1.982660 2.323938 43 1 0 3.092273 -1.142571 3.229930 44 1 0 -3.111636 4.367186 -1.048146 45 1 0 5.132626 -1.008227 2.252302 46 1 0 3.116272 -0.082240 -1.424974 47 1 0 7.286480 -0.374360 1.242381 48 1 0 5.289843 0.546193 -2.454218 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.441875 0.000000 3 F 8.737583 4.679087 0.000000 4 O 4.531375 4.239799 6.295145 0.000000 5 N 4.971560 3.362317 6.046510 2.987624 0.000000 6 N 2.561296 5.340649 8.681839 3.079136 4.875168 7 N 5.882800 4.487431 6.303975 2.864991 1.348946 8 N 7.040502 4.502923 5.882782 4.817869 2.186598 9 N 9.337105 12.836510 15.726499 9.495202 11.240815 10 C 3.801501 2.864505 5.660956 1.406915 2.463467 11 C 2.835121 3.117094 6.350568 2.386593 3.818284 12 C 3.566645 2.875368 6.369901 2.405951 1.450603 13 C 4.987941 2.363935 4.129152 2.416542 2.827163 14 C 3.955213 4.144951 6.365912 2.812607 5.007555 15 C 1.745159 4.161771 7.819455 2.981786 4.307482 16 C 5.222415 1.351858 3.585101 3.725738 3.281473 17 C 6.217642 3.612186 3.610664 2.754280 3.635345 18 C 2.535434 6.258995 9.941517 4.324031 5.693010 19 C 6.533491 2.337257 2.342458 4.862425 4.317298 20 C 7.371244 4.107575 2.352033 4.143893 4.594881 21 C 5.815800 3.384645 5.776304 4.225283 1.341762 22 C 1.715653 6.008928 10.127285 5.046949 5.827972 23 C 7.477910 3.588647 1.339947 4.991936 4.853675 24 C 3.981697 7.640115 11.095604 5.128312 6.697235 25 C 7.005315 4.996791 6.176319 4.080542 2.086462 26 C 4.699993 8.729902 12.400418 6.496638 7.835677 27 C 4.972606 8.056163 11.023111 4.851886 6.792927 28 C 6.075163 10.004751 13.501665 7.426134 8.880579 29 C 6.290229 9.420759 12.243286 6.033440 7.972473 30 C 6.757027 10.313949 13.429552 7.226251 8.940517 31 C 8.190686 11.712664 14.694392 8.464943 10.202208 32 H 2.790778 2.391064 6.066122 3.303854 4.042998 33 H 3.264264 3.868325 7.410925 2.535566 2.078892 34 H 3.212010 2.281863 6.429835 3.349662 2.061073 35 H 4.399570 4.973899 6.907420 2.505291 5.189738 36 H 4.821272 3.961789 5.431952 3.115296 5.133810 37 H 3.896006 4.682210 7.063987 3.834430 5.915790 38 H 5.156246 4.538036 6.324665 0.973336 2.546834 39 H 6.416619 4.489219 4.495010 2.347174 3.911257 40 H 6.950884 2.580445 2.607900 5.832194 4.985979 41 H 8.323870 5.190474 2.589805 4.773585 5.426047 42 H 5.672780 2.965011 5.832726 4.872197 2.128782 43 H 2.451892 6.815402 11.087172 6.078851 6.625136 44 H 7.961550 5.996216 6.595289 4.684073 3.127179 45 H 4.426047 8.702981 12.638362 6.986430 8.062649 46 H 4.902914 7.432058 10.096154 3.924552 6.124867 47 H 6.776855 10.866684 14.498442 8.465871 9.791783 48 H 7.116251 9.898897 12.362305 6.201783 8.290834 6 7 8 9 10 6 N 0.000000 7 N 5.224521 0.000000 8 N 7.048708 2.254053 0.000000 9 N 7.604718 10.947815 13.039415 0.000000 10 C 3.212468 2.970299 4.412064 10.363234 0.000000 11 C 2.487599 4.469452 5.834631 10.035475 1.555697 12 C 3.589087 2.427247 3.601516 10.447109 1.547698 13 C 4.647493 3.295380 4.151505 11.786826 1.531804 14 C 2.990208 5.402316 6.896309 10.048160 2.546317 15 C 1.295847 4.945242 6.475152 8.859203 2.534069 16 C 5.514251 4.082682 4.242223 12.900293 2.561821 17 C 5.450185 3.622375 4.528087 12.149737 2.550988 18 C 1.380518 6.095913 7.849776 6.853531 4.403971 19 C 6.839650 4.973492 4.702313 14.190326 3.854752 20 C 6.787282 4.591293 4.962964 13.500189 3.842112 21 C 6.100082 2.198839 1.322341 12.505892 3.526195 22 C 2.315473 6.489221 7.943264 7.753928 4.758664 23 C 7.361003 5.160409 5.023932 14.435641 4.321014 24 C 2.460011 6.871968 8.788262 5.378642 5.525312 25 C 6.531763 1.322062 1.355389 12.100592 4.072895 26 C 3.739974 8.065322 9.894037 4.822453 6.812981 27 C 2.839677 6.700646 8.798316 4.823950 5.587475 28 C 4.877640 8.957717 10.875307 3.500220 7.918394 29 C 4.224146 7.746951 9.885504 3.500733 6.887954 30 C 5.070020 8.814577 10.870715 2.586726 7.949953 31 C 6.473856 9.973858 12.055837 1.148864 9.279831 32 H 3.328298 4.934859 5.914426 10.930706 2.141123 33 H 3.032175 2.720164 4.205128 9.475555 2.159129 34 H 3.993478 3.302244 3.914638 11.053782 2.200474 35 H 2.747026 5.335015 7.092890 9.254568 2.808856 36 H 4.029993 5.490400 6.787592 11.008916 2.767834 37 H 3.213945 6.408809 7.849278 10.071764 3.494167 38 H 3.795908 2.055537 4.153850 9.727049 1.936692 39 H 5.212017 3.579943 4.910504 11.435404 2.723646 40 H 7.582694 5.776638 5.183324 15.040918 4.715456 41 H 7.523696 5.206612 5.608457 13.899861 4.717702 42 H 6.399218 3.226225 2.154565 13.061941 3.916056 43 H 3.358244 7.319023 8.669865 7.718002 5.769017 44 H 7.265444 2.101872 2.150597 12.350179 4.911238 45 H 4.093372 8.453492 10.123590 5.627298 7.097777 46 H 2.465443 5.940587 8.099847 5.644246 4.804636 47 H 5.843005 9.912410 11.767459 3.480500 8.899414 48 H 4.859195 7.898929 10.100698 3.480853 7.222936 11 12 13 14 15 11 C 0.000000 12 C 2.543506 0.000000 13 C 2.520988 2.530181 0.000000 14 C 1.530742 3.901710 3.061330 0.000000 15 C 1.507394 2.887837 3.860892 2.489331 0.000000 16 C 3.168041 3.064760 1.393497 3.845135 4.493266 17 C 3.547177 3.661380 1.395461 3.582322 4.887839 18 C 3.670641 4.421307 5.879399 4.268619 2.216298 19 C 4.441624 4.372751 2.449506 4.858469 5.828408 20 C 4.721683 4.816840 2.436655 4.642931 6.143771 21 C 4.798153 2.528261 3.431014 6.003415 5.392399 22 C 3.914209 4.501758 6.160264 4.777498 2.434863 23 C 5.056577 5.074910 2.789209 5.164591 6.511923 24 C 4.938922 5.568516 7.018316 5.309260 3.584806 25 C 5.598483 3.473288 4.011475 6.515600 6.179104 26 C 6.159461 6.711284 8.315171 6.569463 4.720782 27 C 5.221411 5.822964 7.023128 5.355590 4.125305 28 C 7.353687 7.850842 9.420033 7.641910 5.971372 29 C 6.584666 7.103941 8.296907 6.622402 5.511030 30 C 7.535346 8.021249 9.411395 7.664001 6.300485 31 C 8.918942 9.359035 10.719689 8.975375 7.720455 32 H 1.095122 2.808519 2.641972 2.159856 2.117420 33 H 2.859045 1.092782 3.454922 4.187268 2.640694 34 H 2.721592 1.089931 2.897582 4.204015 3.030393 35 H 2.159673 4.169322 3.512896 1.090448 2.735041 36 H 2.170106 4.239659 2.692316 1.092363 3.443184 37 H 2.162452 4.697542 4.010788 1.092029 2.723059 38 H 3.226750 2.447794 2.689083 3.764044 3.748063 39 H 3.732181 3.917060 2.133007 3.573012 4.906658 40 H 5.160339 5.044444 3.426019 5.651364 6.479069 41 H 5.602455 5.736483 3.423530 5.338380 6.998122 42 H 4.941745 2.861254 3.750647 6.230352 5.526688 43 H 4.949119 5.359262 7.156712 5.826515 3.494472 44 H 6.458168 4.456349 4.799121 7.242822 7.037102 45 H 6.335846 6.879758 8.581714 6.867026 4.840679 46 H 4.574561 5.216365 6.171898 4.608866 3.723484 47 H 8.291897 8.757906 10.407889 8.612707 6.867190 48 H 7.055500 7.542989 8.548512 6.960256 6.148425 16 17 18 19 20 16 C 0.000000 17 C 2.373094 0.000000 18 C 6.632834 6.767032 0.000000 19 C 1.383834 2.789407 7.990207 0.000000 20 C 2.755849 1.392026 8.106260 2.427811 0.000000 21 C 3.400532 4.186720 6.866138 4.128224 4.806587 22 C 6.649593 7.245622 1.368316 8.005094 8.519626 23 C 2.362504 2.386245 8.616400 1.386724 1.385422 24 C 7.909143 7.745026 1.475059 9.256507 9.116130 25 C 4.533752 4.157170 7.381243 5.131160 4.789972 26 C 9.123582 9.105373 2.508329 10.485330 10.472565 27 C 8.097264 7.514908 2.483840 9.393345 8.887054 28 C 10.319162 10.099189 3.779039 11.672308 11.477775 29 C 9.420400 8.685950 3.763265 10.698168 10.045479 30 C 10.451742 9.911638 4.266828 11.768639 11.284384 31 C 11.805484 11.137018 5.704674 13.106934 12.498415 32 H 2.765799 3.843626 4.315306 3.984792 4.808158 33 H 4.122903 4.470992 3.655204 5.449157 5.722689 34 H 2.942027 4.210558 4.675560 4.230235 5.210506 35 H 4.556208 3.776762 4.067064 5.573302 4.937193 36 H 3.387545 2.955400 5.333949 4.162692 3.801720 37 H 4.577919 4.587514 4.290580 5.535275 5.538881 38 H 3.964884 2.856960 4.913641 5.015765 4.170984 39 H 3.354535 1.083655 6.546219 3.873021 2.148845 40 H 2.153663 3.872017 8.654894 1.082655 3.413033 41 H 3.838871 2.167469 8.869503 3.400131 1.083191 42 H 3.332410 4.693437 7.091018 3.994736 5.204529 43 H 7.564817 8.280493 2.213368 8.911753 9.542875 44 H 5.408380 4.677216 8.122313 5.878271 5.193538 45 H 9.246985 9.497214 2.735775 10.612201 10.839368 46 H 7.328348 6.549714 2.671907 8.579345 7.910668 47 H 11.255297 11.132646 4.655711 12.617462 12.510009 48 H 9.759934 8.769971 4.633407 10.981904 10.094488 21 22 23 24 25 21 C 0.000000 22 C 6.832444 0.000000 23 C 4.757257 8.824156 0.000000 24 C 7.930443 2.537219 9.767504 0.000000 25 C 2.090773 7.697380 5.220443 8.159124 0.000000 26 C 9.010008 3.023558 11.071078 1.401223 9.319398 27 C 8.100326 3.767089 9.712642 1.400753 7.981833 28 C 10.086446 4.405494 12.173363 2.421825 10.193415 29 C 9.280344 4.948579 10.947130 2.421690 8.982206 30 C 10.207948 5.204285 12.116873 2.791916 10.039539 31 C 11.470087 6.618005 13.393620 4.229778 11.158155 32 H 4.770971 4.231467 4.836436 5.696879 5.925663 33 H 3.246696 3.812813 6.102495 4.687294 3.888005 34 H 2.643428 4.438558 5.189007 5.966675 4.134338 35 H 6.320269 4.867128 5.699682 4.857023 6.509546 36 H 5.985507 5.799223 4.305800 6.371716 6.460738 37 H 6.875946 4.680680 5.931789 5.329395 7.535717 38 H 3.771187 5.617418 5.061833 5.617758 3.252443 39 H 4.682274 7.215327 3.372761 7.352966 4.242720 40 H 4.579598 8.521644 2.162816 9.985108 5.828804 41 H 5.644015 9.387496 2.141177 9.780966 5.305453 42 H 1.081179 6.856388 4.881031 8.269617 3.151687 43 H 7.551403 1.079868 9.794433 2.942207 8.482407 44 H 3.134986 8.547088 5.754593 8.771564 1.080450 45 H 9.151592 2.727622 11.316383 2.161794 9.682671 46 H 7.458881 4.030326 8.801405 2.146220 7.225512 47 H 10.958832 5.069789 13.168212 3.406366 11.127523 48 H 9.612648 5.890933 11.098984 3.406492 9.090322 26 27 28 29 30 26 C 0.000000 27 C 2.416411 0.000000 28 C 1.385710 2.791318 0.000000 29 C 2.790475 1.386779 2.428159 0.000000 30 C 2.407528 2.408028 1.400185 1.399141 0.000000 31 C 3.721543 3.722676 2.455469 2.455475 1.437862 32 H 6.806847 6.149369 8.076192 7.528324 8.390590 33 H 5.784263 4.969616 6.883834 6.213005 7.067376 34 H 6.995178 6.436578 8.227743 7.757354 8.562792 35 H 6.180331 4.649964 7.118994 5.833236 6.969477 36 H 7.650741 6.339321 8.706295 7.574154 8.672090 37 H 6.464831 5.525512 7.556361 6.766178 7.686825 38 H 6.954000 5.263920 7.816196 6.352765 7.553883 39 H 8.743233 6.943758 9.629076 8.022823 9.308486 40 H 11.155761 10.228684 12.391151 11.560381 12.575776 41 H 11.162011 9.421397 12.093506 10.500786 11.792447 42 H 9.279892 8.600440 10.436089 9.835366 10.687640 43 H 2.916801 4.305232 4.248098 5.303680 5.278756 44 H 9.938132 8.450676 10.711189 9.342025 10.437691 45 H 1.084564 3.403864 2.134043 3.874915 3.386271 46 H 3.394089 1.083582 3.874813 2.149071 3.394971 47 H 2.149452 3.875393 1.084111 3.408714 2.156474 48 H 3.874651 2.150666 3.408607 1.084207 2.155029 31 32 33 34 35 31 C 0.000000 32 H 9.799508 0.000000 33 H 8.392862 3.331277 0.000000 34 H 9.941388 2.564277 1.782799 0.000000 35 H 8.217565 3.061714 4.263569 4.697403 0.000000 36 H 9.955741 2.504202 4.745647 4.523729 1.777708 37 H 8.998728 2.488934 4.907917 4.832406 1.774794 38 H 8.734024 4.038597 2.563247 3.505323 3.447312 39 H 10.465150 4.296920 4.512916 4.670408 3.443717 40 H 13.940578 4.520534 6.127614 4.696676 6.460153 41 H 12.942358 5.782017 6.577548 6.218146 5.488111 42 H 11.996564 4.679157 3.638097 2.535574 6.706027 43 H 6.620879 5.167919 4.627734 5.200207 5.929765 44 H 11.468107 6.865858 4.777370 5.186087 7.123840 45 H 4.587344 6.828850 5.986802 6.997454 6.639023 46 H 4.601623 5.586736 4.469380 5.938581 3.804202 47 H 2.673525 8.952824 7.777367 9.066988 8.135513 48 H 2.673042 8.063682 6.700953 8.299036 6.059038 36 37 38 39 40 36 H 0.000000 37 H 1.774222 0.000000 38 H 3.960407 4.799235 0.000000 39 H 3.087061 4.627487 2.395578 0.000000 40 H 4.983864 6.205687 5.991057 4.955610 0.000000 41 H 4.457053 6.227337 4.731006 2.502844 4.297048 42 H 6.206749 6.992295 4.582000 5.346376 4.208876 43 H 6.843958 5.658346 6.595207 8.270136 9.362095 44 H 7.147167 8.296823 3.770036 4.604746 6.604454 45 H 7.954331 6.669292 7.473119 9.247254 11.194782 46 H 5.518174 4.929714 4.346083 5.921968 9.466239 47 H 9.688738 8.464727 8.849417 10.688659 13.299228 48 H 7.826350 7.186177 6.447281 8.001593 11.900680 41 42 43 44 45 41 H 0.000000 42 H 6.128027 0.000000 43 H 10.429640 7.506954 0.000000 44 H 5.509711 4.167954 9.335301 0.000000 45 H 11.600495 9.299805 2.266461 10.380552 0.000000 46 H 8.399215 8.025578 4.774203 7.663304 4.294822 47 H 13.146788 11.261950 4.704452 11.655452 2.461872 48 H 10.445111 10.257851 6.323826 9.336051 4.959059 46 47 48 46 H 0.000000 47 H 4.958906 0.000000 48 H 2.485695 4.301025 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2894211 0.0617781 0.0598762 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3108.2739695399 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : TetraHydroFuran, Eps= 7.425700 Eps(inf)= 1.974025 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-44069.chk" B after Tr= -0.000429 -0.000143 0.000224 Rot= 1.000000 0.000005 0.000012 0.000010 Ang= 0.00 deg. ExpMin= 1.17D-01 ExpMax= 2.19D+04 ExpMxC= 3.30D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 1009 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 1009 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= 41381388. Iteration 1 A*A^-1 deviation from unit magnitude is 4.00D-15 for 2041. Iteration 1 A*A^-1 deviation from orthogonality is 2.61D-15 for 1345 233. Iteration 1 A^-1*A deviation from unit magnitude is 4.22D-15 for 2041. Iteration 1 A^-1*A deviation from orthogonality is 2.11D-15 for 2618 196. Error on total polarization charges = 0.00945 SCF Done: E(RM062X) = -1794.87981434 A.U. after 10 cycles NFock= 10 Conv=0.79D-08 -V/T= 2.0070 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000019651 -0.000012800 -0.000005943 2 9 -0.000000135 -0.000003277 -0.000000686 3 9 -0.000001940 0.000001147 -0.000000155 4 8 0.000001588 0.000003734 0.000000579 5 7 0.000009178 0.000009994 0.000015101 6 7 -0.000001589 -0.000003812 0.000004249 7 7 -0.000003268 -0.000001468 0.000002976 8 7 -0.000001605 -0.000000501 0.000003454 9 7 0.020417124 0.005862946 -0.009556569 10 6 0.000003365 -0.000003696 -0.000003543 11 6 0.000002957 -0.000001259 -0.000001660 12 6 0.000001207 -0.000008250 -0.000002654 13 6 -0.000002590 0.000011609 0.000005389 14 6 0.000003506 0.000001167 -0.000001324 15 6 -0.000013515 -0.000010724 0.000017840 16 6 -0.000000039 0.000003116 0.000000877 17 6 0.000001076 -0.000006369 -0.000000573 18 6 -0.000005732 -0.000009734 0.000021857 19 6 -0.000000347 -0.000000680 -0.000000197 20 6 -0.000000968 0.000001950 0.000000645 21 6 -0.000003609 -0.000007878 -0.000002419 22 6 0.000004233 0.000013250 -0.000015645 23 6 0.000001393 0.000000748 0.000000382 24 6 0.000056396 0.000016640 -0.000028238 25 6 -0.000001408 -0.000000399 0.000004509 26 6 -0.000093530 -0.000023341 -0.000001638 27 6 -0.000059791 -0.000017633 0.000067970 28 6 0.000007036 0.000079086 -0.000239174 29 6 0.000211580 -0.000013348 0.000138557 30 6 -0.000510725 -0.000144660 0.000234048 31 6 -0.019979367 -0.005732466 0.009350084 32 1 -0.000008992 0.000001117 -0.000008132 33 1 -0.000000602 0.000000061 -0.000000709 34 1 0.000004707 -0.000003731 0.000001371 35 1 -0.000002229 0.000003118 -0.000003185 36 1 -0.000001035 -0.000001376 -0.000001945 37 1 0.000002674 0.000001507 -0.000003972 38 1 -0.000004831 -0.000001262 -0.000001677 39 1 -0.000000339 0.000003573 0.000001037 40 1 0.000000138 -0.000001235 -0.000000186 41 1 -0.000000628 0.000002878 0.000000568 42 1 0.000002066 -0.000001161 0.000004606 43 1 0.000000198 -0.000002558 -0.000004780 44 1 -0.000000485 0.000001114 0.000005840 45 1 -0.000010221 -0.000007797 0.000003309 46 1 -0.000007789 -0.000001267 0.000004969 47 1 0.000005910 -0.000001357 0.000001024 48 1 0.000000628 0.000005282 -0.000006235 ------------------------------------------------------------------- Cartesian Forces: Max 0.020417124 RMS 0.002716349 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.023292359 RMS 0.001445005 Search for a local minimum. Step number 204 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 63 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Use linear search instead of GDIIS. Skip linear search -- no minimum in search direction. Steepest descent instead of Quadratic search. Steepest descent step scaled to max of 0.05000. Iteration 1 RMS(Cart)= 0.00313729 RMS(Int)= 0.00000013 Iteration 2 RMS(Cart)= 0.00000050 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29787 -0.00001 0.00000 -0.00003 -0.00003 3.29785 R2 3.24211 0.00002 0.00000 0.00005 0.00005 3.24216 R3 2.55464 -0.00000 0.00000 -0.00000 -0.00000 2.55464 R4 2.53213 0.00000 0.00000 0.00000 0.00000 2.53214 R5 2.65868 0.00000 0.00000 0.00000 0.00000 2.65869 R6 1.83934 -0.00000 0.00000 -0.00000 -0.00000 1.83934 R7 2.54914 -0.00000 0.00000 -0.00000 -0.00000 2.54914 R8 2.74124 0.00000 0.00000 0.00001 0.00001 2.74125 R9 2.53556 -0.00000 0.00000 -0.00000 -0.00000 2.53556 R10 2.44880 0.00001 0.00000 0.00003 0.00003 2.44882 R11 2.60880 0.00001 0.00000 0.00002 0.00002 2.60882 R12 2.49833 0.00000 0.00000 0.00000 0.00000 2.49834 R13 2.49886 0.00000 0.00000 0.00000 0.00000 2.49886 R14 2.56131 -0.00000 0.00000 -0.00000 -0.00000 2.56131 R15 2.17104 0.02329 0.00000 0.05000 0.05000 2.22104 R16 2.93984 0.00000 0.00000 0.00000 0.00000 2.93984 R17 2.92473 -0.00000 0.00000 -0.00000 -0.00000 2.92473 R18 2.89469 0.00000 0.00000 0.00000 0.00000 2.89469 R19 2.89268 -0.00000 0.00000 -0.00000 -0.00000 2.89268 R20 2.84856 0.00000 0.00000 0.00001 0.00001 2.84857 R21 2.06948 0.00000 0.00000 0.00000 0.00000 2.06948 R22 2.06506 -0.00000 0.00000 -0.00000 -0.00000 2.06506 R23 2.05967 -0.00000 0.00000 -0.00000 -0.00000 2.05967 R24 2.63333 0.00000 0.00000 0.00000 0.00000 2.63333 R25 2.63704 -0.00000 0.00000 -0.00000 -0.00000 2.63704 R26 2.06065 -0.00000 0.00000 -0.00000 -0.00000 2.06065 R27 2.06427 0.00000 0.00000 0.00000 0.00000 2.06427 R28 2.06364 0.00000 0.00000 0.00000 0.00000 2.06364 R29 2.61507 0.00000 0.00000 0.00000 0.00000 2.61507 R30 2.63055 0.00000 0.00000 0.00000 0.00000 2.63055 R31 2.04781 0.00000 0.00000 0.00000 0.00000 2.04781 R32 2.58574 -0.00001 0.00000 -0.00002 -0.00002 2.58573 R33 2.78746 0.00004 0.00000 0.00009 0.00009 2.78755 R34 2.62053 -0.00000 0.00000 -0.00000 -0.00000 2.62053 R35 2.04592 0.00000 0.00000 0.00000 0.00000 2.04592 R36 2.61807 -0.00000 0.00000 -0.00000 -0.00000 2.61807 R37 2.04693 0.00000 0.00000 0.00000 0.00000 2.04693 R38 2.04313 -0.00000 0.00000 -0.00000 -0.00000 2.04313 R39 2.04065 -0.00000 0.00000 -0.00001 -0.00001 2.04065 R40 2.64793 -0.00007 0.00000 -0.00015 -0.00015 2.64777 R41 2.64704 -0.00007 0.00000 -0.00015 -0.00015 2.64689 R42 2.04175 0.00000 0.00000 0.00000 0.00000 2.04175 R43 2.61861 0.00009 0.00000 0.00019 0.00019 2.61880 R44 2.04953 0.00001 0.00000 0.00002 0.00002 2.04954 R45 2.62063 0.00009 0.00000 0.00019 0.00019 2.62082 R46 2.04767 0.00000 0.00000 0.00001 0.00001 2.04768 R47 2.64597 -0.00017 0.00000 -0.00037 -0.00037 2.64560 R48 2.04867 0.00001 0.00000 0.00001 0.00001 2.04869 R49 2.64399 -0.00018 0.00000 -0.00038 -0.00038 2.64361 R50 2.04885 0.00001 0.00000 0.00001 0.00001 2.04887 R51 2.71717 0.00050 0.00000 0.00107 0.00107 2.71824 A1 1.56070 -0.00000 0.00000 -0.00001 -0.00001 1.56069 A2 1.87638 -0.00000 0.00000 -0.00000 -0.00000 1.87638 A3 2.09760 0.00000 0.00000 0.00000 0.00000 2.09760 A4 1.91306 -0.00000 0.00000 -0.00000 -0.00000 1.91305 A5 2.26402 -0.00000 0.00000 -0.00000 -0.00000 2.26402 A6 1.95074 0.00001 0.00000 0.00003 0.00003 1.95077 A7 1.79293 0.00000 0.00000 0.00000 0.00000 1.79294 A8 1.79177 -0.00000 0.00000 -0.00000 -0.00000 1.79177 A9 1.87142 0.00000 0.00000 0.00000 0.00000 1.87142 A10 1.90143 0.00000 0.00000 0.00000 0.00000 1.90143 A11 1.92967 -0.00000 0.00000 -0.00000 -0.00000 1.92967 A12 1.92138 -0.00000 0.00000 -0.00000 -0.00000 1.92137 A13 1.91065 0.00000 0.00000 0.00000 0.00000 1.91065 A14 1.92848 0.00000 0.00000 0.00000 0.00000 1.92848 A15 1.94036 -0.00000 0.00000 -0.00000 -0.00000 1.94036 A16 1.94837 0.00000 0.00000 0.00000 0.00000 1.94837 A17 1.85791 -0.00000 0.00000 -0.00000 -0.00000 1.85791 A18 1.92055 0.00000 0.00000 0.00000 0.00000 1.92055 A19 1.91220 -0.00000 0.00000 -0.00000 -0.00000 1.91220 A20 1.88231 -0.00000 0.00000 -0.00000 -0.00000 1.88231 A21 1.92777 0.00000 0.00000 0.00000 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Maximum Force 0.023292 0.000002 NO RMS Force 0.001445 0.000001 NO Maximum Displacement 0.044399 0.000006 NO RMS Displacement 0.003137 0.000004 NO Predicted change in Energy=-7.323979D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.754098 -1.551996 2.612995 2 9 0 -3.555620 -0.922100 1.741332 3 9 0 -6.939684 -0.985517 -1.489449 4 8 0 -0.784241 0.306124 -1.222935 5 7 0 -2.201685 2.003517 0.785957 6 7 0 1.568155 -1.038970 0.239322 7 7 0 -1.992281 2.742994 -0.322636 8 7 0 -3.826971 3.466179 0.769001 9 7 0 8.709683 0.785194 -1.738480 10 6 0 -1.506726 -0.180199 -0.117983 11 6 0 -0.868110 -1.539476 0.287884 12 6 0 -1.386208 0.832408 1.046264 13 6 0 -2.976760 -0.397449 -0.489779 14 6 0 -0.781077 -2.488973 -0.909635 15 6 0 0.497218 -1.351722 0.898517 16 6 0 -3.935033 -0.762908 0.453613 17 6 0 -3.421107 -0.238385 -1.803005 18 6 0 2.667106 -0.933446 1.068196 19 6 0 -5.270605 -0.966576 0.154003 20 6 0 -4.753009 -0.433809 -2.157385 21 6 0 -3.304593 2.437385 1.414984 22 6 0 2.412793 -1.173852 2.390994 23 6 0 -5.652994 -0.794607 -1.167817 24 6 0 3.971915 -0.574733 0.481045 25 6 0 -2.990689 3.608924 -0.288040 26 6 0 5.155150 -0.657433 1.226910 27 6 0 4.032670 -0.141907 -0.849692 28 6 0 6.372053 -0.307741 0.663588 29 6 0 5.245391 0.208732 -1.423966 30 6 0 6.418509 0.127634 -0.666172 31 6 0 7.679353 0.489516 -1.256422 32 1 0 -1.521169 -1.972860 1.052728 33 1 0 -0.341397 1.141566 1.129724 34 1 0 -1.716359 0.404843 1.992909 35 1 0 -0.119954 -2.068158 -1.667862 36 1 0 -1.769893 -2.646554 -1.346294 37 1 0 -0.382439 -3.454515 -0.591288 38 1 0 -1.022423 1.242661 -1.339332 39 1 0 -2.695256 0.037289 -2.558950 40 1 0 -5.980951 -1.245892 0.921813 41 1 0 -5.095203 -0.311334 -3.177780 42 1 0 -3.673376 1.982698 2.323943 43 1 0 3.091471 -1.142863 3.230366 44 1 0 -3.111925 4.367157 -1.048143 45 1 0 5.131956 -1.008630 2.252785 46 1 0 3.116028 -0.082457 -1.424490 47 1 0 7.285945 -0.374813 1.242910 48 1 0 5.289843 0.545871 -2.453471 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.441873 0.000000 3 F 8.737576 4.679088 0.000000 4 O 4.531386 4.239806 6.295144 0.000000 5 N 4.971559 3.362308 6.046522 2.987631 0.000000 6 N 2.561290 5.340670 8.681868 3.079162 4.875165 7 N 5.882812 4.487417 6.303971 2.865002 1.348946 8 N 7.040497 4.502894 5.882786 4.817879 2.186600 9 N 9.364247 12.863187 15.751194 9.519973 11.265658 10 C 3.801499 2.864513 5.660962 1.406917 2.463471 11 C 2.835111 3.117110 6.350574 2.386598 3.818285 12 C 3.566643 2.875373 6.369913 2.405952 1.450606 13 C 4.987934 2.363936 4.129157 2.416541 2.827168 14 C 3.955201 4.144974 6.365925 2.812603 5.007557 15 C 1.745146 4.161779 7.819462 2.981802 4.307479 16 C 5.222408 1.351857 3.585104 3.725739 3.281471 17 C 6.217634 3.612186 3.610666 2.754275 3.635360 18 C 2.535470 6.259038 9.941563 4.324074 5.693026 19 C 6.533483 2.337256 2.342460 4.862425 4.317300 20 C 7.371235 4.107575 2.352035 4.143889 4.594897 21 C 5.815787 3.384621 5.776320 4.225289 1.341761 22 C 1.715677 6.008943 10.127297 5.046964 5.827970 23 C 7.477901 3.588647 1.339949 4.991934 4.853685 24 C 3.981784 7.640207 11.095701 5.128400 6.697290 25 C 7.005322 4.996767 6.176312 4.080555 2.086463 26 C 4.700078 8.729959 12.400454 6.496657 7.835695 27 C 4.972684 8.056317 11.023317 4.852079 6.793039 28 C 6.075342 10.004882 13.501751 7.426193 8.880646 29 C 6.290384 9.421023 12.243633 6.033768 7.972701 30 C 6.757192 10.314129 13.429751 7.226441 8.940658 31 C 8.191417 11.713403 14.695111 8.465647 10.202864 32 H 2.790770 2.391080 6.066120 3.303857 4.042999 33 H 3.264274 3.868334 7.410933 2.535563 2.078895 34 H 3.211991 2.281874 6.429855 3.349663 2.061075 35 H 4.399560 4.973917 6.907435 2.505285 5.189737 36 H 4.821261 3.961818 5.431968 3.115290 5.133819 37 H 3.895988 4.682235 7.064001 3.834427 5.915790 38 H 5.156261 4.538036 6.324657 0.973335 2.546844 39 H 6.416611 4.489219 4.495012 2.347166 3.911275 40 H 6.950877 2.580443 2.607901 5.832195 4.985977 41 H 8.323860 5.190474 2.589806 4.773580 5.426066 42 H 5.672754 2.964988 5.832754 4.872201 2.128781 43 H 2.451907 6.815407 11.087176 6.078865 6.625130 44 H 7.961561 5.996189 6.595272 4.684086 3.127180 45 H 4.426132 8.703048 12.638408 6.986458 8.062687 46 H 4.903014 7.432249 10.096390 3.924758 6.124985 47 H 6.777014 10.866806 14.498526 8.465930 9.791853 48 H 7.116398 9.899168 12.362679 6.202113 8.291058 6 7 8 9 10 6 N 0.000000 7 N 5.224534 0.000000 8 N 7.048710 2.254052 0.000000 9 N 7.631559 10.971309 13.063033 0.000000 10 C 3.212483 2.970304 4.412068 10.389081 0.000000 11 C 2.487620 4.469458 5.834631 10.062026 1.555697 12 C 3.589077 2.427252 3.601520 10.473014 1.547698 13 C 4.647514 3.295379 4.151507 11.812317 1.531805 14 C 2.990234 5.402321 6.896313 10.073811 2.546315 15 C 1.295862 4.945252 6.475149 8.886211 2.534073 16 C 5.514273 4.082671 4.242208 12.926358 2.561825 17 C 5.450208 3.622383 4.528105 12.174068 2.550988 18 C 1.380530 6.095943 7.849794 6.880689 4.404007 19 C 6.839675 4.973480 4.702299 14.216140 3.854756 20 C 6.787307 4.591297 4.962982 13.524257 3.842113 21 C 6.100074 2.198836 1.322342 12.530638 3.526196 22 C 2.315449 6.489234 7.943262 7.780825 4.758671 23 C 7.361029 5.160404 5.023935 14.460564 4.321017 24 C 2.460084 6.872034 8.788317 5.405750 5.525396 25 C 6.531775 1.322062 1.355389 12.123363 4.072900 26 C 3.739978 8.065343 9.894056 4.848651 6.813008 27 C 2.839808 6.700782 8.798432 4.850145 5.587645 28 C 4.877718 8.957774 10.875370 3.525471 7.918477 29 C 4.224376 7.747213 9.885738 3.525982 6.888247 30 C 5.070189 8.814733 10.870854 2.613753 7.950134 31 C 6.474586 9.974499 12.056465 1.175323 9.280551 32 H 3.328318 4.934861 5.914421 10.957555 2.141122 33 H 3.032152 2.720172 4.205136 9.501350 2.159126 34 H 3.993457 3.302246 3.914640 11.080175 2.200473 35 H 2.747051 5.335020 7.092895 9.279498 2.808853 36 H 4.030021 5.490407 6.787602 11.034138 2.767836 37 H 3.213967 6.408814 7.849280 10.097418 3.494165 38 H 3.795930 2.055552 4.153864 9.751024 1.936691 39 H 5.212037 3.579961 4.910532 11.458846 2.723642 40 H 7.582718 5.776622 5.183300 15.067090 4.715461 41 H 7.523721 5.206620 5.608484 13.922960 4.717703 42 H 6.399201 3.226222 2.154566 13.087300 3.916056 43 H 3.358218 7.319033 8.669857 7.744103 5.769019 44 H 7.265461 2.101873 2.150596 12.371638 4.911243 45 H 4.093365 8.453534 10.123631 5.652267 7.097813 46 H 2.465583 5.940714 8.099967 5.669248 4.804828 47 H 5.843066 9.912473 11.767527 3.501619 8.899492 48 H 4.859406 7.899187 10.100932 3.501969 7.223230 11 12 13 14 15 11 C 0.000000 12 C 2.543502 0.000000 13 C 2.520990 2.530184 0.000000 14 C 1.530742 3.901705 3.061336 0.000000 15 C 1.507396 2.887827 3.860896 2.489336 0.000000 16 C 3.168050 3.064764 1.393498 3.845151 4.493271 17 C 3.547175 3.661386 1.395460 3.582320 4.887842 18 C 3.670683 4.421321 5.879439 4.268659 2.216340 19 C 4.441632 4.372758 2.449507 4.858485 5.828414 20 C 4.721682 4.816848 2.436657 4.642933 6.143776 21 C 4.798149 2.528262 3.431017 6.003416 5.392387 22 C 3.914215 4.501754 6.160271 4.777500 2.434863 23 C 5.056581 5.074919 2.789212 5.164602 6.511929 24 C 4.939017 5.568573 7.018405 5.309354 3.584901 25 C 5.598487 3.473293 4.011473 6.515605 6.179111 26 C 6.159499 6.711305 8.315201 6.569487 4.720828 27 C 5.221583 5.823072 7.023314 5.355789 4.125447 28 C 7.353794 7.850923 9.420117 7.641994 5.971497 29 C 6.584949 7.104161 8.297223 6.622723 5.511269 30 C 7.535536 8.021393 9.411583 7.664199 6.300670 31 C 8.919687 9.359719 10.720410 8.976109 7.721204 32 H 1.095122 2.808520 2.641967 2.159856 2.117422 33 H 2.859040 1.092782 3.454923 4.187257 2.640685 34 H 2.721583 1.089930 2.897588 4.204009 3.030369 35 H 2.159672 4.169312 3.512903 1.090448 2.735047 36 H 2.170109 4.239661 2.692326 1.092364 3.443190 37 H 2.162451 4.697536 4.010793 1.092030 2.723060 38 H 3.226753 2.447798 2.689077 3.764038 3.748079 39 H 3.732173 3.917065 2.133006 3.572999 4.906661 40 H 5.160349 5.044452 3.426020 5.651385 6.479075 41 H 5.602453 5.736492 3.423532 5.338378 6.998126 42 H 4.941737 2.861253 3.750654 6.230350 5.526667 43 H 4.949119 5.359254 7.156713 5.826512 3.494466 44 H 6.458173 4.456354 4.799116 7.242828 7.037114 45 H 6.335884 6.879795 8.581752 6.867043 4.840719 46 H 4.574767 5.216487 6.172112 4.609102 3.723649 47 H 8.291992 8.757984 10.407969 8.612779 6.867297 48 H 7.055785 7.543203 8.548840 6.960588 6.148654 16 17 18 19 20 16 C 0.000000 17 C 2.373093 0.000000 18 C 6.632876 6.767071 0.000000 19 C 1.383835 2.789406 7.990251 0.000000 20 C 2.755849 1.392027 8.106302 2.427810 0.000000 21 C 3.400524 4.186738 6.866146 4.128223 4.806609 22 C 6.649603 7.245628 1.368307 8.005105 8.519633 23 C 2.362505 2.386246 8.616444 1.386724 1.385422 24 C 7.909235 7.745114 1.475109 9.256602 9.116221 25 C 4.533734 4.157182 7.381270 5.131141 4.789980 26 C 9.123625 9.105392 2.508333 10.485373 10.472587 27 C 8.097440 7.515111 2.483867 9.393530 8.887262 28 C 10.319268 10.099251 3.779133 11.672413 11.477839 29 C 9.420699 8.686297 3.763375 10.698481 10.045833 30 C 10.451929 9.911831 4.266960 11.768830 11.284580 31 C 11.806217 11.137720 5.705374 13.107666 12.499116 32 H 2.765802 3.843615 4.315353 3.984794 4.808149 33 H 4.122907 4.470993 3.655210 5.449163 5.722693 34 H 2.942038 4.210566 4.675562 4.230251 5.210520 35 H 4.556222 3.776764 4.067099 5.573319 4.937199 36 H 3.387568 2.955396 5.333992 4.162716 3.801722 37 H 4.577935 4.587511 4.290618 5.535293 5.538882 38 H 3.964878 2.856952 4.913681 5.015758 4.170976 39 H 3.354535 1.083655 6.546255 3.873020 2.148845 40 H 2.153664 3.872016 8.654938 1.082655 3.413032 41 H 3.838871 2.167470 8.869542 3.400130 1.083191 42 H 3.332409 4.693458 7.091016 3.994746 5.204557 43 H 7.564819 8.280493 2.213350 8.911756 9.542876 44 H 5.408359 4.677225 8.122345 5.878245 5.193540 45 H 9.247037 9.497242 2.735761 10.612254 10.839399 46 H 7.328557 6.549941 2.671927 8.579564 7.910900 47 H 11.255396 11.132707 4.655777 12.617561 12.510072 48 H 9.760245 8.770337 4.633494 10.982235 10.094867 21 22 23 24 25 21 C 0.000000 22 C 6.832433 0.000000 23 C 4.757270 8.824165 0.000000 24 C 7.930490 2.537264 9.767598 0.000000 25 C 2.090772 7.697389 5.220436 8.159187 0.000000 26 C 9.010023 3.023623 11.071112 1.401142 9.319419 27 C 8.100428 3.767089 9.712843 1.400675 7.981964 28 C 10.086516 4.405658 12.173448 2.421832 10.193469 29 C 9.280558 4.948643 10.947470 2.421699 8.982463 30 C 10.208079 5.204411 12.117069 2.791997 10.039690 31 C 11.470732 6.618692 13.394339 4.230427 11.158776 32 H 4.770964 4.231481 4.836433 5.696977 5.925661 33 H 3.246698 3.812812 6.102501 4.687338 3.888014 34 H 2.643428 4.438541 5.189023 5.966722 4.134341 35 H 6.320268 4.867125 5.699694 4.857110 6.509554 36 H 5.985516 5.799228 4.305815 6.371811 6.460746 37 H 6.875944 4.680679 5.931800 5.329488 7.535722 38 H 3.771196 5.617435 5.061824 5.617838 3.252458 39 H 4.682297 7.215330 3.372761 7.353048 4.242745 40 H 4.579590 8.521657 2.162815 9.985203 5.828778 41 H 5.644043 9.387502 2.141176 9.781054 5.305468 42 H 1.081179 6.856366 4.881055 8.269655 3.151687 43 H 7.551386 1.079865 9.794436 2.942230 8.482413 44 H 3.134985 8.547102 5.754577 8.771630 1.080450 45 H 9.151629 2.727682 11.316425 2.161718 9.682715 46 H 7.458995 4.030335 8.801636 2.146146 7.225636 47 H 10.958903 5.069927 13.168294 3.406347 11.127586 48 H 9.612862 5.890986 11.099346 3.406476 9.090578 26 27 28 29 30 26 C 0.000000 27 C 2.416196 0.000000 28 C 1.385810 2.791098 0.000000 29 C 2.790256 1.386878 2.427755 0.000000 30 C 2.407523 2.408020 1.399990 1.398941 0.000000 31 C 3.722100 3.723228 2.455827 2.455827 1.438430 32 H 6.806902 6.149529 8.076323 7.528591 8.390779 33 H 5.784278 4.969694 6.883908 6.213189 7.067506 34 H 6.995200 6.436664 8.227836 7.757542 8.562922 35 H 6.180338 4.650176 7.119051 5.833578 6.969676 36 H 7.650765 6.339527 8.706375 7.574489 8.672290 37 H 6.464859 5.525697 7.556458 6.766476 7.687021 38 H 6.954018 5.264099 7.816247 6.353083 7.554065 39 H 8.743240 6.943966 9.629117 8.023182 9.308678 40 H 11.155811 10.228862 12.391268 11.560682 12.575965 41 H 11.162025 9.421611 12.093555 10.501153 11.792643 42 H 9.279905 8.600526 10.436165 9.835557 10.687759 43 H 2.916890 4.305187 4.248293 5.303676 5.278859 44 H 9.938154 8.450815 10.711234 9.342295 10.437846 45 H 1.084572 3.403675 2.134158 3.874704 3.386240 46 H 3.393897 1.083586 3.874599 2.149180 3.394932 47 H 2.149516 3.875181 1.084118 3.408315 2.156269 48 H 3.874441 2.150728 3.408209 1.084214 2.154819 31 32 33 34 35 31 C 0.000000 32 H 9.800259 0.000000 33 H 8.393527 3.331282 0.000000 34 H 9.942069 2.564276 1.782798 0.000000 35 H 8.218283 3.061714 4.263550 4.697391 0.000000 36 H 9.956469 2.504203 4.745642 4.523734 1.777708 37 H 8.999460 2.488935 4.907905 4.832398 1.774794 38 H 8.734702 4.038598 2.563250 3.505326 3.447305 39 H 10.465831 4.296906 4.512915 4.670413 3.443709 40 H 13.941315 4.520540 6.127622 4.696692 6.460173 41 H 12.943039 5.782005 6.577551 6.218160 5.488113 42 H 11.997211 4.679148 3.638096 2.535572 6.706023 43 H 6.621524 5.167925 4.627732 5.200185 5.929760 44 H 11.468704 6.865856 4.777380 5.186090 7.123849 45 H 4.587832 6.828905 5.986837 6.997490 6.639023 46 H 4.602101 5.586933 4.469456 5.938690 3.804448 47 H 2.673667 8.952942 7.777439 9.067074 8.135561 48 H 2.673174 8.063952 6.701121 8.299220 6.059393 36 37 38 39 40 36 H 0.000000 37 H 1.774222 0.000000 38 H 3.960398 4.799231 0.000000 39 H 3.087045 4.627474 2.395571 0.000000 40 H 4.983892 6.205710 5.991050 4.955609 0.000000 41 H 4.457048 6.227333 4.730997 2.502845 4.297047 42 H 6.206759 6.992291 4.582007 5.346399 4.208879 43 H 6.843958 5.658341 6.595224 8.270136 9.362098 44 H 7.147173 8.296829 3.770051 4.604771 6.604420 45 H 7.954350 6.669307 7.473152 9.247270 11.194842 46 H 5.518418 4.929936 4.346260 5.922193 9.466455 47 H 9.688807 8.464807 8.849473 10.688702 13.299339 48 H 7.826704 7.186487 6.447599 8.001975 11.900999 41 42 43 44 45 41 H 0.000000 42 H 6.128061 0.000000 43 H 10.429641 7.506923 0.000000 44 H 5.509721 4.167954 9.335314 0.000000 45 H 11.600519 9.299838 2.266553 10.380597 0.000000 46 H 8.399448 8.025685 4.774174 7.663427 4.294660 47 H 13.146838 11.262024 4.704624 11.655509 2.461958 48 H 10.445507 10.258044 6.323817 9.336321 4.958855 46 47 48 46 H 0.000000 47 H 4.958699 0.000000 48 H 2.485774 4.300618 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2892755 0.0617309 0.0598286 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3107.3980692452 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : TetraHydroFuran, Eps= 7.425700 Eps(inf)= 1.974025 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-44069.chk" B after Tr= 0.000428 0.000145 -0.000220 Rot= 1.000000 -0.000005 -0.000012 -0.000010 Ang= -0.00 deg. ExpMin= 1.17D-01 ExpMax= 2.19D+04 ExpMxC= 3.30D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 1009 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 1009 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= 41425968. Iteration 1 A*A^-1 deviation from unit magnitude is 3.22D-15 for 2788. Iteration 1 A*A^-1 deviation from orthogonality is 3.40D-15 for 1311 825. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 3526. Iteration 1 A^-1*A deviation from orthogonality is 2.22D-15 for 2419 919. Error on total polarization charges = 0.00946 SCF Done: E(RM062X) = -1794.87932463 A.U. after 10 cycles NFock= 10 Conv=0.84D-08 -V/T= 2.0070 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000038744 0.000000623 0.000002566 2 9 0.000002132 -0.000003444 -0.000000217 3 9 0.000002760 0.000001726 0.000001094 4 8 0.000004931 -0.000002018 0.000005478 5 7 0.000011460 0.000006894 0.000016000 6 7 0.000003230 0.000007012 -0.000011953 7 7 -0.000001163 -0.000001881 0.000000091 8 7 0.000000631 -0.000004380 0.000005724 9 7 -0.035992329 -0.010325557 0.016840870 10 6 0.000001762 0.000003258 -0.000005613 11 6 -0.000000792 -0.000001979 -0.000004037 12 6 -0.000002085 -0.000004460 -0.000003777 13 6 -0.000003486 0.000008093 0.000007007 14 6 0.000008222 -0.000002346 -0.000001889 15 6 0.000018726 -0.000000669 -0.000016552 16 6 -0.000002076 0.000003197 0.000000255 17 6 0.000001368 -0.000006153 -0.000002055 18 6 0.000013876 0.000000342 -0.000043821 19 6 0.000000860 -0.000000460 0.000000367 20 6 0.000000592 0.000002547 0.000000281 21 6 -0.000007567 -0.000005542 -0.000000732 22 6 -0.000012427 -0.000000529 0.000027728 23 6 -0.000002636 0.000000154 -0.000000209 24 6 -0.000100325 -0.000023206 0.000046762 25 6 0.000000026 -0.000001036 0.000003783 26 6 0.000168601 0.000017643 -0.000007744 27 6 0.000101722 0.000058251 -0.000114397 28 6 -0.000012477 -0.000136778 0.000418452 29 6 -0.000373755 0.000029064 -0.000246219 30 6 0.000899925 0.000257446 -0.000415063 31 6 0.035218826 0.010108861 -0.016480730 32 1 -0.000007518 0.000001292 -0.000007524 33 1 -0.000000003 0.000002457 -0.000000821 34 1 0.000003077 -0.000003464 0.000002176 35 1 -0.000002682 0.000003448 -0.000003841 36 1 0.000000429 0.000000482 0.000000775 37 1 0.000002149 0.000001348 -0.000004726 38 1 -0.000005632 0.000001701 -0.000001990 39 1 -0.000001002 0.000003431 0.000000489 40 1 0.000000312 -0.000001197 -0.000000121 41 1 -0.000000283 0.000002957 0.000000745 42 1 0.000001678 -0.000001027 0.000004810 43 1 0.000001849 -0.000004198 0.000003234 44 1 -0.000000352 0.000000970 0.000005809 45 1 0.000019661 0.000002097 -0.000013167 46 1 0.000013134 0.000005793 -0.000010943 47 1 -0.000009496 -0.000001091 -0.000006875 48 1 -0.000002599 0.000000326 0.000010518 ------------------------------------------------------------------- Cartesian Forces: Max 0.035992329 RMS 0.004788128 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.041057611 RMS 0.002547119 Search for a local minimum. Step number 205 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 63 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Use linear search instead of GDIIS. Skip linear search -- no minimum in search direction. Steepest descent instead of Quadratic search. Steepest descent step scaled to max of 0.05000. Iteration 1 RMS(Cart)= 0.00313870 RMS(Int)= 0.00000014 Iteration 2 RMS(Cart)= 0.00000036 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29785 0.00002 0.00000 0.00002 0.00002 3.29787 R2 3.24216 -0.00004 0.00000 -0.00005 -0.00005 3.24211 R3 2.55464 0.00000 0.00000 0.00000 0.00000 2.55464 R4 2.53214 -0.00000 0.00000 -0.00000 -0.00000 2.53213 R5 2.65869 -0.00000 0.00000 -0.00000 -0.00000 2.65868 R6 1.83934 0.00000 0.00000 0.00000 0.00000 1.83934 R7 2.54914 0.00000 0.00000 0.00000 0.00000 2.54914 R8 2.74125 -0.00000 0.00000 -0.00001 -0.00001 2.74124 R9 2.53556 0.00000 0.00000 0.00000 0.00000 2.53556 R10 2.44882 -0.00002 0.00000 -0.00003 -0.00003 2.44880 R11 2.60882 -0.00002 0.00000 -0.00002 -0.00002 2.60880 R12 2.49834 -0.00000 0.00000 -0.00000 -0.00000 2.49833 R13 2.49886 -0.00000 0.00000 -0.00000 -0.00000 2.49886 R14 2.56131 0.00000 0.00000 0.00000 0.00000 2.56131 R15 2.22104 -0.04106 0.00000 -0.05000 -0.05000 2.17104 R16 2.93984 -0.00000 0.00000 -0.00000 -0.00000 2.93984 R17 2.92473 0.00000 0.00000 0.00000 0.00000 2.92473 R18 2.89469 -0.00000 0.00000 -0.00000 -0.00000 2.89469 R19 2.89268 0.00000 0.00000 0.00000 0.00000 2.89268 R20 2.84857 -0.00000 0.00000 -0.00001 -0.00001 2.84856 R21 2.06948 -0.00000 0.00000 -0.00000 -0.00000 2.06948 R22 2.06506 0.00000 0.00000 0.00000 0.00000 2.06506 R23 2.05967 0.00000 0.00000 0.00000 0.00000 2.05967 R24 2.63333 -0.00000 0.00000 -0.00000 -0.00000 2.63333 R25 2.63704 0.00000 0.00000 0.00000 0.00000 2.63704 R26 2.06065 0.00000 0.00000 0.00000 0.00000 2.06065 R27 2.06427 -0.00000 0.00000 -0.00000 -0.00000 2.06427 R28 2.06364 -0.00000 0.00000 -0.00000 -0.00000 2.06364 R29 2.61507 -0.00000 0.00000 -0.00000 -0.00000 2.61507 R30 2.63055 -0.00000 0.00000 -0.00000 -0.00000 2.63055 R31 2.04781 -0.00000 0.00000 -0.00000 -0.00000 2.04781 R32 2.58573 0.00001 0.00000 0.00002 0.00002 2.58574 R33 2.78755 -0.00008 0.00000 -0.00010 -0.00010 2.78746 R34 2.62053 0.00000 0.00000 0.00000 0.00000 2.62053 R35 2.04592 -0.00000 0.00000 -0.00000 -0.00000 2.04592 R36 2.61807 0.00000 0.00000 0.00000 0.00000 2.61807 R37 2.04693 -0.00000 0.00000 -0.00000 -0.00000 2.04693 R38 2.04313 0.00000 0.00000 0.00000 0.00000 2.04313 R39 2.04065 0.00000 0.00000 0.00001 0.00001 2.04065 R40 2.64777 0.00013 0.00000 0.00015 0.00015 2.64793 R41 2.64689 0.00012 0.00000 0.00015 0.00015 2.64704 R42 2.04175 -0.00000 0.00000 -0.00000 -0.00000 2.04175 R43 2.61880 -0.00016 0.00000 -0.00019 -0.00019 2.61861 R44 2.04954 -0.00001 0.00000 -0.00002 -0.00002 2.04953 R45 2.62082 -0.00015 0.00000 -0.00019 -0.00019 2.62063 R46 2.04768 -0.00001 0.00000 -0.00001 -0.00001 2.04767 R47 2.64560 0.00030 0.00000 0.00037 0.00037 2.64597 R48 2.04869 -0.00001 0.00000 -0.00001 -0.00001 2.04867 R49 2.64361 0.00031 0.00000 0.00038 0.00038 2.64399 R50 2.04887 -0.00001 0.00000 -0.00001 -0.00001 2.04885 R51 2.71824 -0.00088 0.00000 -0.00107 -0.00107 2.71717 A1 1.56069 0.00000 0.00000 0.00001 0.00001 1.56070 A2 1.87638 -0.00000 0.00000 -0.00000 -0.00000 1.87638 A3 2.09760 -0.00000 0.00000 -0.00000 -0.00000 2.09759 A4 1.91305 0.00000 0.00000 0.00000 0.00000 1.91306 A5 2.26402 0.00000 0.00000 0.00000 0.00000 2.26402 A6 1.95077 -0.00002 0.00000 -0.00003 -0.00003 1.95074 A7 1.79294 -0.00000 0.00000 -0.00000 -0.00000 1.79293 A8 1.79177 0.00000 0.00000 0.00000 0.00000 1.79177 A9 1.87142 -0.00000 0.00000 -0.00000 -0.00000 1.87142 A10 1.90143 -0.00000 0.00000 -0.00000 -0.00000 1.90143 A11 1.92967 0.00000 0.00000 0.00000 0.00000 1.92967 A12 1.92137 0.00000 0.00000 0.00000 0.00000 1.92138 A13 1.91065 -0.00000 0.00000 -0.00000 -0.00000 1.91065 A14 1.92848 -0.00000 0.00000 -0.00000 -0.00000 1.92848 A15 1.94036 0.00000 0.00000 0.00000 0.00000 1.94036 A16 1.94837 -0.00000 0.00000 -0.00000 -0.00000 1.94837 A17 1.85791 0.00000 0.00000 0.00000 0.00000 1.85791 A18 1.92055 -0.00000 0.00000 -0.00000 -0.00000 1.92055 A19 1.91220 -0.00000 0.00000 -0.00000 -0.00000 1.91220 A20 1.88231 0.00000 0.00000 0.00000 0.00000 1.88231 A21 1.92777 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0.00001 2.10990 A59 2.25182 0.00001 0.00000 0.00002 0.00002 2.25184 A60 2.06681 -0.00000 0.00000 -0.00000 -0.00000 2.06681 A61 2.08225 -0.00000 0.00000 -0.00000 -0.00000 2.08225 A62 2.13413 0.00000 0.00000 0.00000 0.00000 2.13413 A63 2.11852 -0.00004 0.00000 -0.00004 -0.00004 2.11848 A64 2.08481 -0.00006 0.00000 -0.00007 -0.00007 2.08474 A65 2.07986 0.00009 0.00000 0.00011 0.00011 2.07997 A66 2.00136 0.00000 0.00000 0.00000 0.00000 2.00136 A67 2.12466 -0.00000 0.00000 -0.00000 -0.00000 2.12466 A68 2.15715 0.00000 0.00000 0.00000 0.00000 2.15715 A69 2.10630 0.00001 0.00000 0.00001 0.00001 2.10631 A70 2.09968 0.00001 0.00000 0.00002 0.00002 2.09970 A71 2.07714 -0.00002 0.00000 -0.00003 -0.00003 2.07711 A72 2.10535 0.00001 0.00000 0.00001 0.00001 2.10536 A73 2.07628 0.00001 0.00000 0.00001 0.00001 2.07630 A74 2.10155 -0.00002 0.00000 -0.00003 -0.00003 2.10152 A75 2.08715 -0.00009 0.00000 -0.00011 -0.00011 2.08704 A76 2.10297 0.00004 0.00000 0.00005 0.00005 2.10302 A77 2.09305 0.00005 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0.00000 1.25955 D48 -3.04145 0.00000 0.00000 0.00000 0.00000 -3.04145 D49 0.10172 0.00000 0.00000 0.00000 0.00000 0.10172 D50 1.18382 0.00000 0.00000 0.00001 0.00001 1.18382 D51 -1.95619 0.00001 0.00000 0.00001 0.00001 -1.95619 D52 -0.93505 0.00000 0.00000 0.00000 0.00000 -0.93505 D53 2.20812 0.00000 0.00000 0.00000 0.00000 2.20813 D54 1.10732 -0.00000 0.00000 -0.00000 -0.00000 1.10731 D55 -0.99358 -0.00000 0.00000 -0.00000 -0.00000 -0.99359 D56 -3.08656 -0.00000 0.00000 -0.00000 -0.00000 -3.08657 D57 -1.06044 -0.00000 0.00000 -0.00000 -0.00000 -1.06045 D58 3.12184 -0.00000 0.00000 -0.00000 -0.00000 3.12184 D59 1.02886 -0.00000 0.00000 -0.00000 -0.00000 1.02886 D60 -3.12716 -0.00000 0.00000 -0.00000 -0.00000 -3.12716 D61 1.05513 -0.00000 0.00000 -0.00000 -0.00000 1.05512 D62 -1.03785 -0.00000 0.00000 -0.00000 -0.00000 -1.03786 D63 1.85932 0.00001 0.00000 0.00001 0.00001 1.85932 D64 -1.28425 0.00001 0.00000 0.00001 0.00001 -1.28424 D65 -2.26075 0.00001 0.00000 0.00001 0.00001 -2.26075 D66 0.87887 0.00001 0.00000 0.00001 0.00001 0.87888 D67 -0.17574 0.00001 0.00000 0.00001 0.00001 -0.17573 D68 2.96389 0.00001 0.00000 0.00001 0.00001 2.96390 D69 0.00791 -0.00000 0.00000 -0.00000 -0.00000 0.00791 D70 3.14082 0.00000 0.00000 0.00000 0.00000 3.14082 D71 -3.13519 -0.00000 0.00000 -0.00000 -0.00000 -3.13519 D72 -0.00228 -0.00000 0.00000 -0.00000 -0.00000 -0.00228 D73 3.14007 -0.00000 0.00000 -0.00000 -0.00000 3.14007 D74 0.00750 -0.00000 0.00000 -0.00000 -0.00000 0.00750 D75 -0.00003 0.00000 0.00000 0.00000 0.00000 -0.00003 D76 -3.13259 0.00000 0.00000 0.00000 0.00000 -3.13259 D77 3.13596 0.00000 0.00000 0.00000 0.00000 3.13596 D78 -0.00381 0.00000 0.00000 0.00000 0.00000 -0.00381 D79 0.00293 0.00000 0.00000 0.00000 0.00000 0.00293 D80 -3.13684 0.00000 0.00000 0.00000 0.00000 -3.13684 D81 0.00151 -0.00000 0.00000 -0.00000 -0.00000 0.00150 D82 -3.13979 -0.00000 0.00000 -0.00000 -0.00000 -3.13979 D83 3.13392 0.00000 0.00000 0.00000 0.00000 3.13392 D84 -0.00738 0.00000 0.00000 0.00000 0.00000 -0.00738 D85 0.00531 -0.00000 0.00000 -0.00000 -0.00000 0.00531 D86 -3.12711 0.00000 0.00000 0.00000 0.00000 -3.12711 D87 3.13927 -0.00000 0.00000 -0.00000 -0.00000 3.13926 D88 0.00685 -0.00000 0.00000 -0.00000 -0.00000 0.00685 D89 -2.96402 0.00001 0.00000 0.00001 0.00001 -2.96401 D90 0.17767 0.00001 0.00000 0.00001 0.00001 0.17768 D91 0.18550 0.00001 0.00000 0.00001 0.00001 0.18551 D92 -2.95600 0.00001 0.00000 0.00001 0.00001 -2.95599 D93 3.14090 -0.00000 0.00000 -0.00000 -0.00000 3.14090 D94 -0.00130 0.00000 0.00000 0.00000 0.00000 -0.00130 D95 -0.00252 0.00000 0.00000 0.00000 0.00000 -0.00252 D96 3.13846 0.00000 0.00000 0.00000 0.00000 3.13846 D97 3.14016 -0.00000 0.00000 -0.00000 -0.00000 3.14016 D98 -0.00082 -0.00000 0.00000 -0.00000 -0.00000 -0.00082 D99 -0.00173 -0.00000 0.00000 -0.00000 -0.00000 -0.00173 D100 3.14048 -0.00000 0.00000 -0.00000 -0.00000 3.14048 D101 -3.13356 0.00000 0.00000 0.00000 0.00000 -3.13356 D102 0.02093 0.00000 0.00000 0.00000 0.00000 0.02093 D103 0.00793 0.00000 0.00000 0.00000 0.00000 0.00793 D104 -3.12076 0.00000 0.00000 0.00000 0.00000 -3.12076 D105 3.13516 -0.00000 0.00000 -0.00000 -0.00000 3.13516 D106 -0.00374 -0.00000 0.00000 -0.00000 -0.00000 -0.00374 D107 -0.00634 -0.00000 0.00000 -0.00000 -0.00000 -0.00634 D108 3.13795 -0.00000 0.00000 -0.00000 -0.00000 3.13795 D109 -0.00424 0.00000 0.00000 0.00000 0.00000 -0.00424 D110 -3.13943 0.00000 0.00000 0.00000 0.00000 -3.13943 D111 3.12462 -0.00000 0.00000 -0.00000 -0.00000 3.12462 D112 -0.01058 -0.00000 0.00000 -0.00000 -0.00000 -0.01058 D113 0.00109 0.00000 0.00000 0.00000 0.00000 0.00109 D114 -3.13892 0.00000 0.00000 0.00000 0.00000 -3.13892 D115 3.13995 0.00000 0.00000 0.00000 0.00000 3.13995 D116 -0.00006 0.00000 0.00000 0.00000 0.00000 -0.00006 D117 -0.00112 -0.00000 0.00000 -0.00000 -0.00000 -0.00112 D118 -3.13966 -0.00000 0.00000 -0.00000 -0.00000 -3.13966 D119 3.13411 -0.00000 0.00000 -0.00000 -0.00000 3.13411 D120 -0.00443 -0.00000 0.00000 -0.00000 -0.00000 -0.00443 D121 0.00268 0.00000 0.00000 0.00000 0.00000 0.00268 D122 3.14122 0.00000 0.00000 0.00000 0.00000 3.14122 D123 -3.14048 -0.00000 0.00000 -0.00000 -0.00000 -3.14048 D124 -0.00194 0.00000 0.00000 0.00000 0.00000 -0.00194 Item Value Threshold Converged? Maximum Force 0.041058 0.000002 NO RMS Force 0.002547 0.000001 NO Maximum Displacement 0.044421 0.000006 NO RMS Displacement 0.003139 0.000004 NO Predicted change in Energy=-1.965867D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.754885 -1.551842 2.612692 2 9 0 -3.554896 -0.922097 1.741322 3 9 0 -6.939192 -0.985667 -1.489213 4 8 0 -0.783787 0.306243 -1.223137 5 7 0 -2.201167 2.003568 0.785852 6 7 0 1.568742 -1.038748 0.238959 7 7 0 -1.991872 2.743050 -0.322759 8 7 0 -3.826520 3.466153 0.769000 9 7 0 8.686176 0.778975 -1.728209 10 6 0 -1.506176 -0.180112 -0.118138 11 6 0 -0.867476 -1.539365 0.287677 12 6 0 -1.385620 0.832499 1.046102 13 6 0 -2.976225 -0.397425 -0.489831 14 6 0 -0.780476 -2.488851 -0.909854 15 6 0 0.497880 -1.351556 0.898221 16 6 0 -3.934413 -0.762924 0.453630 17 6 0 -3.420673 -0.238384 -1.803027 18 6 0 2.667718 -0.933191 1.067776 19 6 0 -5.269997 -0.966650 0.154119 20 6 0 -4.752592 -0.433866 -2.157310 21 6 0 -3.304053 2.437388 1.414953 22 6 0 2.413526 -1.173624 2.390601 23 6 0 -5.652489 -0.794700 -1.167675 24 6 0 3.972423 -0.574417 0.480556 25 6 0 -2.990317 3.608932 -0.288099 26 6 0 5.155753 -0.657104 1.226422 27 6 0 4.032969 -0.141544 -0.850257 28 6 0 6.372547 -0.307384 0.663126 29 6 0 5.245492 0.209162 -1.424668 30 6 0 6.418814 0.128076 -0.666818 31 6 0 7.679093 0.489891 -1.256931 32 1 0 -1.520467 -1.972783 1.052559 33 1 0 -0.340818 1.141704 1.129489 34 1 0 -1.715686 0.404918 1.992770 35 1 0 -0.119422 -2.068002 -1.668121 36 1 0 -1.769313 -2.646472 -1.346448 37 1 0 -0.381774 -3.454377 -0.591540 38 1 0 -1.022019 1.242771 -1.339517 39 1 0 -2.694889 0.037320 -2.559025 40 1 0 -5.980276 -1.245995 0.921981 41 1 0 -5.094864 -0.311409 -3.177680 42 1 0 -3.672753 1.982688 2.323939 43 1 0 3.092262 -1.142614 3.229928 44 1 0 -3.111640 4.367157 -1.048196 45 1 0 5.132624 -1.008327 2.252281 46 1 0 3.116256 -0.082144 -1.424938 47 1 0 7.286477 -0.374427 1.242378 48 1 0 5.289825 0.546323 -2.454164 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.441856 0.000000 3 F 8.737563 4.679087 0.000000 4 O 4.531399 4.239798 6.295144 0.000000 5 N 4.971572 3.362294 6.046513 2.987627 0.000000 6 N 2.561296 5.340634 8.681839 3.079142 4.875140 7 N 5.882826 4.487402 6.303961 2.864991 1.348947 8 N 7.040508 4.502880 5.882768 4.817870 2.186598 9 N 9.337104 12.836477 15.726513 9.495197 11.240746 10 C 3.801510 2.864505 5.660956 1.406915 2.463467 11 C 2.835121 3.117103 6.350563 2.386595 3.818283 12 C 3.566658 2.875360 6.369906 2.405950 1.450603 13 C 4.987937 2.363934 4.129152 2.416541 2.827163 14 C 3.955206 4.144980 6.365925 2.812598 5.007555 15 C 1.745158 4.161761 7.819448 2.981799 4.307475 16 C 5.222400 1.351858 3.585101 3.725737 3.281462 17 C 6.217639 3.612186 3.610664 2.754280 3.635359 18 C 2.535434 6.258971 9.941513 4.324045 5.692985 19 C 6.533471 2.337257 2.342458 4.862425 4.317291 20 C 7.371234 4.107575 2.352033 4.143893 4.594894 21 C 5.815799 3.384609 5.776306 4.225285 1.341762 22 C 1.715653 6.008902 10.127271 5.046971 5.827964 23 C 7.477893 3.588647 1.339947 4.991935 4.853679 24 C 3.981697 7.640088 11.095605 5.128320 6.697196 25 C 7.005335 4.996751 6.176296 4.080542 2.086462 26 C 4.699994 8.729877 12.400417 6.496654 7.835659 27 C 4.972604 8.056131 11.023118 4.851875 6.792850 28 C 6.075163 10.004724 13.501668 7.426146 8.880548 29 C 6.290228 9.420726 12.243297 6.033427 7.972391 30 C 6.757026 10.313918 13.429560 7.226250 8.940458 31 C 8.190685 11.712632 14.694403 8.464940 10.202143 32 H 2.790777 2.391075 6.066101 3.303854 4.043001 33 H 3.264299 3.868322 7.410928 2.535560 2.078893 34 H 3.211999 2.281861 6.429848 3.349662 2.061073 35 H 4.399568 4.973920 6.907440 2.505280 5.189733 36 H 4.821264 3.961830 5.431970 3.115284 5.133817 37 H 3.895990 4.682243 7.063999 3.834423 5.915790 38 H 5.156279 4.538027 6.324657 0.973336 2.546840 39 H 6.416622 4.489218 4.495010 2.347174 3.911278 40 H 6.950859 2.580445 2.607900 5.832193 4.985966 41 H 8.323861 5.190474 2.589805 4.773586 5.426065 42 H 5.672764 2.964980 5.832742 4.872201 2.128782 43 H 2.451893 6.815372 11.087155 6.078876 6.625131 44 H 7.961575 5.996174 6.595254 4.684072 3.127179 45 H 4.426048 8.702961 12.638356 6.986454 8.062656 46 H 4.902911 7.432025 10.096164 3.924525 6.124767 47 H 6.776855 10.866659 14.498444 8.465887 9.791766 48 H 7.116249 9.898861 12.362321 6.201760 8.290732 6 7 8 9 10 6 N 0.000000 7 N 5.224508 0.000000 8 N 7.048683 2.254053 0.000000 9 N 7.604718 10.947766 13.039346 0.000000 10 C 3.212459 2.970294 4.412059 10.363215 0.000000 11 C 2.487599 4.469449 5.834624 10.035475 1.555697 12 C 3.589053 2.427247 3.601516 10.447045 1.547698 13 C 4.647489 3.295367 4.151493 11.786819 1.531804 14 C 2.990216 5.402309 6.896305 10.048179 2.546317 15 C 1.295847 4.945245 6.475142 8.859203 2.534070 16 C 5.514243 4.082658 4.242192 12.900277 2.561821 17 C 5.450187 3.622376 4.528094 12.149749 2.550988 18 C 1.380518 6.095909 7.849754 6.853530 4.403966 19 C 6.839645 4.973469 4.702281 14.190318 3.854752 20 C 6.787285 4.591290 4.962968 13.500207 3.842112 21 C 6.100050 2.198839 1.322341 12.505814 3.526193 22 C 2.315473 6.489236 7.943255 7.753926 4.758666 23 C 7.361002 5.160395 5.023918 14.435650 4.321013 24 C 2.460011 6.871951 8.788226 5.378642 5.525302 25 C 6.531749 1.322062 1.355390 12.100540 4.072888 26 C 3.739972 8.065330 9.894024 4.822453 6.812978 27 C 2.839680 6.700585 8.798241 4.823950 5.587452 28 C 4.877639 8.957713 10.875282 3.500220 7.918387 29 C 4.224148 7.746885 9.885422 3.500733 6.887930 30 C 5.070021 8.814539 10.870658 2.586726 7.949937 31 C 6.473857 9.973814 12.055773 1.148864 9.279813 32 H 3.328299 4.934856 5.914416 10.930709 2.141122 33 H 3.032134 2.720167 4.205132 9.475475 2.159128 34 H 3.993432 3.302244 3.914638 11.053703 2.200475 35 H 2.747037 5.335005 7.092884 9.254590 2.808854 36 H 4.030000 5.490393 6.787592 11.008937 2.767836 37 H 3.213954 6.408803 7.849273 10.071792 3.494167 38 H 3.795913 2.055540 4.153854 9.727037 1.936691 39 H 5.212023 3.579957 4.910524 11.435425 2.723645 40 H 7.582687 5.776610 5.183282 15.040905 4.715456 41 H 7.523702 5.206616 5.608472 13.899891 4.717702 42 H 6.399178 3.226225 2.154565 13.061851 3.916057 43 H 3.358244 7.319043 8.669859 7.717998 5.769020 44 H 7.265435 2.101872 2.150597 12.350139 4.911230 45 H 4.093366 8.453526 10.123604 5.627298 7.097781 46 H 2.465450 5.940495 8.099748 5.644246 4.804602 47 H 5.843002 9.912420 11.767449 3.480500 8.899411 48 H 4.859199 7.898835 10.100591 3.480853 7.222905 11 12 13 14 15 11 C 0.000000 12 C 2.543506 0.000000 13 C 2.520986 2.530183 0.000000 14 C 1.530742 3.901708 3.061339 0.000000 15 C 1.507393 2.887826 3.860889 2.489332 0.000000 16 C 3.168045 3.064758 1.393497 3.845157 4.493259 17 C 3.547169 3.661388 1.395461 3.582318 4.887837 18 C 3.670640 4.421276 5.879395 4.268623 2.216297 19 C 4.441625 4.372751 2.449506 4.858491 5.828401 20 C 4.721675 4.816848 2.436655 4.642931 6.143767 21 C 4.798148 2.528261 3.431011 6.003415 5.392384 22 C 3.914209 4.501746 6.160260 4.777497 2.434863 23 C 5.056573 5.074914 2.789209 5.164604 6.511917 24 C 4.938922 5.568472 7.018311 5.309270 3.584806 25 C 5.598477 3.473288 4.011458 6.515592 6.179103 26 C 6.159458 6.711259 8.315169 6.569459 4.720779 27 C 5.221414 5.822890 7.023118 5.355619 4.125307 28 C 7.353684 7.850807 9.420030 7.641911 5.971371 29 C 6.584668 7.103866 8.296897 6.622432 5.511032 30 C 7.535346 8.021191 9.411389 7.664017 6.300485 31 C 8.918943 9.358973 10.719682 8.975393 7.720455 32 H 1.095122 2.808528 2.641960 2.159855 2.117420 33 H 2.859047 1.092782 3.454922 4.187261 2.640690 34 H 2.721588 1.089930 2.897589 4.204016 3.030366 35 H 2.159673 4.169313 3.512908 1.090448 2.735045 36 H 2.170106 4.239664 2.692330 1.092363 3.443184 37 H 2.162452 4.697540 4.010796 1.092029 2.723057 38 H 3.226752 2.447797 2.689076 3.764035 3.748079 39 H 3.732170 3.917070 2.133007 3.572994 4.906659 40 H 5.160342 5.044443 3.426019 5.651392 6.479060 41 H 5.602445 5.736493 3.423530 5.338374 6.998119 42 H 4.941741 2.861255 3.750652 6.230357 5.526666 43 H 4.949119 5.359254 7.156707 5.826513 3.494472 44 H 6.458161 4.456348 4.799099 7.242811 7.037105 45 H 6.335840 6.879754 8.581714 6.867008 4.840675 46 H 4.574567 5.216272 6.171884 4.608912 3.723488 47 H 8.291893 8.757881 10.407889 8.612702 6.867188 48 H 7.055504 7.542899 8.548500 6.960297 6.148427 16 17 18 19 20 16 C 0.000000 17 C 2.373094 0.000000 18 C 6.632821 6.767035 0.000000 19 C 1.383834 2.789407 7.990195 0.000000 20 C 2.755849 1.392027 8.106263 2.427811 0.000000 21 C 3.400513 4.186734 6.866104 4.128209 4.806602 22 C 6.649577 7.245624 1.368316 8.005075 8.519623 23 C 2.362504 2.386245 8.616396 1.386724 1.385422 24 C 7.909129 7.745033 1.475059 9.256497 9.116138 25 C 4.533719 4.157169 7.381236 5.131125 4.789966 26 C 9.123570 9.105381 2.508328 10.485320 10.472572 27 C 8.097248 7.514914 2.483840 9.393336 8.887065 28 C 10.319149 10.099199 3.779038 11.672299 11.477786 29 C 9.420383 8.685958 3.763265 10.698160 10.045493 30 C 10.451727 9.911648 4.266828 11.768631 11.284398 31 C 11.805469 11.137029 5.704674 13.106926 12.498432 32 H 2.765794 3.843604 4.315307 3.984781 4.808134 33 H 4.122902 4.470995 3.655173 5.449157 5.722693 34 H 2.942033 4.210569 4.675509 4.230244 5.210520 35 H 4.556229 3.776765 4.067072 5.573326 4.937202 36 H 3.387579 2.955392 5.333953 4.162726 3.801719 37 H 4.577942 4.587507 4.290584 5.535298 5.538878 38 H 3.964874 2.856956 4.913658 5.015756 4.170979 39 H 3.354535 1.083655 6.546230 3.873021 2.148845 40 H 2.153663 3.872017 8.654878 1.082655 3.413033 41 H 3.838871 2.167469 8.869509 3.400131 1.083191 42 H 3.332402 4.693459 7.090971 3.994734 5.204554 43 H 7.564798 8.280495 2.213368 8.911731 9.542871 44 H 5.408343 4.677208 8.122316 5.878228 5.193523 45 H 9.246974 9.497222 2.735774 10.612189 10.839372 46 H 7.328330 6.549717 2.671907 8.579336 7.910679 47 H 11.255285 11.132657 4.655710 12.617452 12.510020 48 H 9.759916 8.769978 4.633407 10.981897 10.094505 21 22 23 24 25 21 C 0.000000 22 C 6.832424 0.000000 23 C 4.757259 8.824144 0.000000 24 C 7.930395 2.537218 9.767503 0.000000 25 C 2.090773 7.697389 5.220421 8.159105 0.000000 26 C 9.009980 3.023559 11.071077 1.401223 9.319404 27 C 8.100245 3.767086 9.712645 1.400753 7.981770 28 C 10.086407 4.405495 12.173365 2.421825 10.193409 29 C 9.280256 4.948576 10.947136 2.421690 8.982137 30 C 10.207881 5.204283 12.116878 2.791916 10.039499 31 C 11.470013 6.618003 13.393627 4.229778 11.158108 32 H 4.770966 4.231467 4.836417 5.696881 5.925653 33 H 3.246698 3.812815 6.102498 4.687242 3.888009 34 H 2.643428 4.438520 5.189019 5.966613 4.134338 35 H 6.320265 4.867131 5.699700 4.857036 6.509537 36 H 5.985515 5.799221 4.305819 6.371726 6.460730 37 H 6.875945 4.680673 5.931801 5.329408 7.535709 38 H 3.771192 5.617448 5.061825 5.617766 3.252444 39 H 4.682297 7.215337 3.372761 7.352980 4.242734 40 H 4.579574 8.521620 2.162816 9.985093 5.828762 41 H 5.644038 9.387497 2.141177 9.780980 5.305457 42 H 1.081179 6.856351 4.881046 8.269556 3.151687 43 H 7.551384 1.079868 9.794419 2.942206 8.482422 44 H 3.134986 8.547107 5.754560 8.771555 1.080450 45 H 9.151590 2.727627 11.316378 2.161794 9.682706 46 H 7.458779 4.030321 8.801410 2.146220 7.225419 47 H 10.958806 5.069791 13.168213 3.406366 11.127534 48 H 9.612540 5.890930 11.098993 3.406492 9.090224 26 27 28 29 30 26 C 0.000000 27 C 2.416411 0.000000 28 C 1.385710 2.791318 0.000000 29 C 2.790475 1.386779 2.428159 0.000000 30 C 2.407528 2.408028 1.400185 1.399141 0.000000 31 C 3.721543 3.722676 2.455469 2.455475 1.437862 32 H 6.806846 6.149373 8.076192 7.528329 8.390592 33 H 5.784237 4.969521 6.883794 6.212907 7.067304 34 H 6.995131 6.436495 8.227688 7.757268 8.562718 35 H 6.180331 4.649999 7.118999 5.833271 6.969497 36 H 7.650738 6.339350 8.706297 7.574184 8.672107 37 H 6.464823 5.525554 7.556362 6.766221 7.686848 38 H 6.954023 5.263897 7.816212 6.352739 7.553878 39 H 8.743250 6.943771 9.629095 8.022839 9.308505 40 H 11.155744 10.228671 12.391135 11.560368 12.575762 41 H 11.162024 9.421417 12.093524 10.500810 11.792471 42 H 9.279847 8.600351 10.436033 9.835270 10.687560 43 H 2.916804 4.305227 4.248099 5.303674 5.278752 44 H 9.938152 8.450622 10.711198 9.341965 10.437663 45 H 1.084564 3.403864 2.134044 3.874916 3.386272 46 H 3.394089 1.083582 3.874813 2.149071 3.394971 47 H 2.149453 3.875393 1.084111 3.408714 2.156473 48 H 3.874652 2.150666 3.408607 1.084207 2.155029 31 32 33 34 35 31 C 0.000000 32 H 9.799511 0.000000 33 H 8.392785 3.331294 0.000000 34 H 9.941311 2.564288 1.782798 0.000000 35 H 8.217587 3.061714 4.263549 4.697395 0.000000 36 H 9.955761 2.504199 4.745645 4.523741 1.777708 37 H 8.998754 2.488936 4.907910 4.832406 1.774794 38 H 8.734014 4.038597 2.563248 3.505326 3.447300 39 H 10.465169 4.296897 4.512920 4.670419 3.443707 40 H 13.940564 4.520528 6.127614 4.696683 6.460181 41 H 12.942386 5.781990 6.577553 6.218161 5.488116 42 H 11.996478 4.679155 3.638098 2.535575 6.706027 43 H 6.620875 5.167919 4.627742 5.200172 5.929768 44 H 11.468072 6.865846 4.777375 5.186087 7.123829 45 H 4.587344 6.828845 5.986808 6.997426 6.639009 46 H 4.601623 5.586743 4.469257 5.938486 3.804258 47 H 2.673525 8.952823 7.777341 9.066941 8.135511 48 H 2.673042 8.063688 6.700835 8.298940 6.059085 36 37 38 39 40 36 H 0.000000 37 H 1.774222 0.000000 38 H 3.960393 4.799228 0.000000 39 H 3.087034 4.627467 2.395580 0.000000 40 H 4.983905 6.205717 5.991047 4.955610 0.000000 41 H 4.457042 6.227327 4.731003 2.502844 4.297048 42 H 6.206766 6.992299 4.582006 5.346402 4.208865 43 H 6.843955 5.658338 6.595241 8.270148 9.362065 44 H 7.147153 8.296813 3.770036 4.604755 6.604404 45 H 7.954314 6.669262 7.473158 9.247270 11.194763 46 H 5.518218 4.929779 4.346034 5.921978 9.466228 47 H 9.688733 8.464716 8.849442 10.688680 13.299212 48 H 7.826392 7.186237 6.447236 8.001608 11.900669 41 42 43 44 45 41 H 0.000000 42 H 6.128058 0.000000 43 H 10.429640 7.506914 0.000000 44 H 5.509706 4.167954 9.335327 0.000000 45 H 11.600504 9.299783 2.266473 10.380601 0.000000 46 H 8.399236 8.025475 4.774196 7.663217 4.294822 47 H 13.146806 11.261905 4.704456 11.655479 2.461873 48 H 10.445140 10.257739 6.323819 9.335959 4.959059 46 47 48 46 H 0.000000 47 H 4.958906 0.000000 48 H 2.485695 4.301025 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2894220 0.0617783 0.0598762 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3108.2757531489 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : TetraHydroFuran, Eps= 7.425700 Eps(inf)= 1.974025 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-44069.chk" B after Tr= -0.000429 -0.000143 0.000224 Rot= 1.000000 0.000005 0.000012 0.000010 Ang= 0.00 deg. ExpMin= 1.17D-01 ExpMax= 2.19D+04 ExpMxC= 3.30D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 1009 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 1009 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= 41381388. Iteration 1 A*A^-1 deviation from unit magnitude is 4.22D-15 for 746. Iteration 1 A*A^-1 deviation from orthogonality is 3.00D-15 for 2341 2256. Iteration 1 A^-1*A deviation from unit magnitude is 4.22D-15 for 746. Iteration 1 A^-1*A deviation from orthogonality is 2.06D-15 for 1537 403. Error on total polarization charges = 0.00945 SCF Done: E(RM062X) = -1794.87981435 A.U. after 10 cycles NFock= 10 Conv=0.79D-08 -V/T= 2.0070 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000019649 -0.000012810 -0.000005942 2 9 -0.000000141 -0.000003254 -0.000000683 3 9 -0.000001939 0.000001144 -0.000000158 4 8 0.000001553 0.000003729 0.000000559 5 7 0.000008869 0.000009699 0.000014766 6 7 -0.000001583 -0.000003840 0.000004247 7 7 -0.000003198 -0.000001413 0.000003028 8 7 -0.000001585 -0.000000480 0.000003471 9 7 0.020417101 0.005863252 -0.009556399 10 6 0.000003329 -0.000003686 -0.000003517 11 6 0.000002933 -0.000001283 -0.000001659 12 6 0.000001254 -0.000008112 -0.000002510 13 6 -0.000002539 0.000011434 0.000005283 14 6 0.000003411 0.000001139 -0.000001307 15 6 -0.000013484 -0.000010600 0.000017730 16 6 -0.000000023 0.000003045 0.000000864 17 6 0.000001050 -0.000006226 -0.000000545 18 6 -0.000005754 -0.000009643 0.000021862 19 6 -0.000000349 -0.000000669 -0.000000196 20 6 -0.000000965 0.000001941 0.000000642 21 6 -0.000003460 -0.000007727 -0.000002264 22 6 0.000004260 0.000013118 -0.000015663 23 6 0.000001391 0.000000758 0.000000382 24 6 0.000056401 0.000016635 -0.000028226 25 6 -0.000001395 -0.000000382 0.000004525 26 6 -0.000093533 -0.000023327 -0.000001633 27 6 -0.000059787 -0.000017657 0.000067963 28 6 0.000007037 0.000079075 -0.000239177 29 6 0.000211581 -0.000013362 0.000138554 30 6 -0.000510725 -0.000144659 0.000234047 31 6 -0.019979343 -0.005732777 0.009349917 32 1 -0.000008859 0.000001143 -0.000008005 33 1 -0.000000595 0.000000034 -0.000000699 34 1 0.000004669 -0.000003711 0.000001367 35 1 -0.000002186 0.000003094 -0.000003163 36 1 -0.000001026 -0.000001334 -0.000001979 37 1 0.000002629 0.000001491 -0.000003965 38 1 -0.000004758 -0.000001237 -0.000001624 39 1 -0.000000338 0.000003565 0.000001034 40 1 0.000000141 -0.000001248 -0.000000190 41 1 -0.000000629 0.000002891 0.000000569 42 1 0.000002009 -0.000001226 0.000004552 43 1 0.000000188 -0.000002515 -0.000004774 44 1 -0.000000488 0.000001112 0.000005839 45 1 -0.000010221 -0.000007797 0.000003309 46 1 -0.000007790 -0.000001259 0.000004972 47 1 0.000005907 -0.000001340 0.000001031 48 1 0.000000629 0.000005276 -0.000006236 ------------------------------------------------------------------- Cartesian Forces: Max 0.020417101 RMS 0.002716348 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.023292347 RMS 0.001445005 Search for a local minimum. Step number 206 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 63 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Use linear search instead of GDIIS. Skip linear search -- no minimum in search direction. Steepest descent instead of Quadratic search. Steepest descent step scaled to max of 0.05000. Iteration 1 RMS(Cart)= 0.00313730 RMS(Int)= 0.00000013 Iteration 2 RMS(Cart)= 0.00000037 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29787 -0.00001 0.00000 -0.00002 -0.00002 3.29785 R2 3.24211 0.00002 0.00000 0.00005 0.00005 3.24216 R3 2.55464 -0.00000 0.00000 -0.00000 -0.00000 2.55464 R4 2.53213 0.00000 0.00000 0.00000 0.00000 2.53214 R5 2.65868 0.00000 0.00000 0.00000 0.00000 2.65869 R6 1.83934 -0.00000 0.00000 -0.00000 -0.00000 1.83934 R7 2.54914 -0.00000 0.00000 -0.00000 -0.00000 2.54914 R8 2.74124 0.00000 0.00000 0.00001 0.00001 2.74125 R9 2.53556 -0.00000 0.00000 -0.00000 -0.00000 2.53556 R10 2.44880 0.00001 0.00000 0.00003 0.00003 2.44882 R11 2.60880 0.00001 0.00000 0.00002 0.00002 2.60882 R12 2.49833 0.00000 0.00000 0.00000 0.00000 2.49834 R13 2.49886 0.00000 0.00000 0.00000 0.00000 2.49886 R14 2.56131 -0.00000 0.00000 -0.00000 -0.00000 2.56131 R15 2.17104 0.02329 0.00000 0.05000 0.05000 2.22104 R16 2.93984 0.00000 0.00000 0.00000 0.00000 2.93984 R17 2.92473 -0.00000 0.00000 -0.00000 -0.00000 2.92473 R18 2.89469 0.00000 0.00000 0.00000 0.00000 2.89469 R19 2.89268 -0.00000 0.00000 -0.00000 -0.00000 2.89268 R20 2.84856 0.00000 0.00000 0.00001 0.00001 2.84857 R21 2.06948 0.00000 0.00000 0.00000 0.00000 2.06948 R22 2.06506 -0.00000 0.00000 -0.00000 -0.00000 2.06506 R23 2.05967 -0.00000 0.00000 -0.00000 -0.00000 2.05967 R24 2.63333 0.00000 0.00000 0.00000 0.00000 2.63333 R25 2.63704 -0.00000 0.00000 -0.00000 -0.00000 2.63704 R26 2.06065 -0.00000 0.00000 -0.00000 -0.00000 2.06065 R27 2.06427 0.00000 0.00000 0.00000 0.00000 2.06427 R28 2.06364 0.00000 0.00000 0.00000 0.00000 2.06364 R29 2.61507 0.00000 0.00000 0.00000 0.00000 2.61507 R30 2.63055 0.00000 0.00000 0.00000 0.00000 2.63055 R31 2.04781 0.00000 0.00000 0.00000 0.00000 2.04781 R32 2.58574 -0.00001 0.00000 -0.00002 -0.00002 2.58573 R33 2.78746 0.00004 0.00000 0.00009 0.00009 2.78755 R34 2.62053 -0.00000 0.00000 -0.00000 -0.00000 2.62053 R35 2.04592 0.00000 0.00000 0.00000 0.00000 2.04592 R36 2.61807 -0.00000 0.00000 -0.00000 -0.00000 2.61807 R37 2.04693 0.00000 0.00000 0.00000 0.00000 2.04693 R38 2.04313 -0.00000 0.00000 -0.00000 -0.00000 2.04313 R39 2.04065 -0.00000 0.00000 -0.00001 -0.00001 2.04065 R40 2.64793 -0.00007 0.00000 -0.00015 -0.00015 2.64777 R41 2.64704 -0.00007 0.00000 -0.00015 -0.00015 2.64689 R42 2.04175 0.00000 0.00000 0.00000 0.00000 2.04175 R43 2.61861 0.00009 0.00000 0.00019 0.00019 2.61880 R44 2.04953 0.00001 0.00000 0.00002 0.00002 2.04954 R45 2.62063 0.00009 0.00000 0.00019 0.00019 2.62082 R46 2.04767 0.00000 0.00000 0.00001 0.00001 2.04768 R47 2.64597 -0.00017 0.00000 -0.00037 -0.00037 2.64560 R48 2.04867 0.00001 0.00000 0.00001 0.00001 2.04869 R49 2.64399 -0.00018 0.00000 -0.00038 -0.00038 2.64361 R50 2.04885 0.00001 0.00000 0.00001 0.00001 2.04887 R51 2.71717 0.00050 0.00000 0.00107 0.00107 2.71824 A1 1.56070 -0.00000 0.00000 -0.00001 -0.00001 1.56069 A2 1.87638 -0.00000 0.00000 -0.00000 -0.00000 1.87638 A3 2.09759 0.00000 0.00000 0.00000 0.00000 2.09760 A4 1.91306 -0.00000 0.00000 -0.00000 -0.00000 1.91305 A5 2.26402 -0.00000 0.00000 -0.00000 -0.00000 2.26402 A6 1.95074 0.00001 0.00000 0.00003 0.00003 1.95077 A7 1.79293 0.00000 0.00000 0.00000 0.00000 1.79294 A8 1.79177 -0.00000 0.00000 -0.00000 -0.00000 1.79177 A9 1.87142 0.00000 0.00000 0.00000 0.00000 1.87142 A10 1.90143 0.00000 0.00000 0.00000 0.00000 1.90143 A11 1.92967 -0.00000 0.00000 -0.00000 -0.00000 1.92967 A12 1.92138 -0.00000 0.00000 -0.00000 -0.00000 1.92137 A13 1.91065 0.00000 0.00000 0.00000 0.00000 1.91065 A14 1.92848 0.00000 0.00000 0.00000 0.00000 1.92848 A15 1.94036 -0.00000 0.00000 -0.00000 -0.00000 1.94036 A16 1.94837 0.00000 0.00000 0.00000 0.00000 1.94837 A17 1.85791 -0.00000 0.00000 -0.00000 -0.00000 1.85791 A18 1.92055 0.00000 0.00000 0.00000 0.00000 1.92055 A19 1.91220 -0.00000 0.00000 -0.00000 -0.00000 1.91220 A20 1.88231 -0.00000 0.00000 -0.00000 -0.00000 1.88231 A21 1.92777 0.00000 0.00000 0.00000 0.00000 1.92777 A22 1.89947 0.00000 0.00000 0.00000 0.00000 1.89947 A23 1.87787 -0.00000 0.00000 -0.00000 -0.00000 1.87787 A24 1.89336 -0.00000 0.00000 -0.00000 -0.00000 1.89336 A25 1.95315 -0.00000 0.00000 -0.00000 -0.00000 1.95315 A26 1.91162 -0.00000 0.00000 -0.00000 -0.00000 1.91162 A27 2.13272 0.00000 0.00000 0.00000 0.00000 2.13273 A28 2.11511 -0.00000 0.00000 -0.00000 -0.00000 2.11511 A29 2.03535 -0.00000 0.00000 -0.00000 -0.00000 2.03535 A30 1.91672 -0.00000 0.00000 -0.00000 -0.00000 1.91672 A31 1.92915 0.00000 0.00000 0.00000 0.00000 1.92915 A32 1.91892 -0.00000 0.00000 -0.00000 -0.00000 1.91892 A33 1.90343 -0.00000 0.00000 -0.00000 -0.00000 1.90343 A34 1.89926 0.00000 0.00000 0.00000 0.00000 1.89926 A35 1.89592 -0.00000 0.00000 -0.00000 -0.00000 1.89592 A36 1.98866 -0.00000 0.00000 -0.00001 -0.00001 1.98865 A37 2.11414 -0.00000 0.00000 -0.00000 -0.00000 2.11414 A38 2.18038 0.00000 0.00000 0.00001 0.00001 2.18039 A39 2.07459 0.00000 0.00000 0.00000 0.00000 2.07459 A40 2.04854 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2.10989 A59 2.25184 -0.00001 0.00000 -0.00002 -0.00002 2.25182 A60 2.06681 0.00000 0.00000 0.00000 0.00000 2.06681 A61 2.08225 0.00000 0.00000 0.00000 0.00000 2.08225 A62 2.13413 -0.00000 0.00000 -0.00000 -0.00000 2.13413 A63 2.11848 0.00002 0.00000 0.00004 0.00004 2.11852 A64 2.08474 0.00003 0.00000 0.00007 0.00007 2.08481 A65 2.07997 -0.00005 0.00000 -0.00011 -0.00011 2.07986 A66 2.00136 -0.00000 0.00000 -0.00000 -0.00000 2.00136 A67 2.12466 0.00000 0.00000 0.00000 0.00000 2.12466 A68 2.15715 -0.00000 0.00000 -0.00000 -0.00000 2.15715 A69 2.10631 -0.00001 0.00000 -0.00001 -0.00001 2.10629 A70 2.09970 -0.00001 0.00000 -0.00002 -0.00002 2.09968 A71 2.07711 0.00001 0.00000 0.00003 0.00003 2.07714 A72 2.10536 -0.00001 0.00000 -0.00001 -0.00001 2.10535 A73 2.07630 -0.00001 0.00000 -0.00001 -0.00001 2.07628 A74 2.10152 0.00001 0.00000 0.00003 0.00003 2.10155 A75 2.08704 0.00005 0.00000 0.00011 0.00011 2.08715 A76 2.10302 -0.00003 0.00000 -0.00005 -0.00005 2.10297 A77 2.09311 -0.00003 0.00000 -0.00006 -0.00006 2.09305 A78 2.08773 0.00005 0.00000 0.00011 0.00011 2.08784 A79 2.10331 -0.00003 0.00000 -0.00005 -0.00005 2.10325 A80 2.09215 -0.00003 0.00000 -0.00006 -0.00006 2.09209 A81 2.09994 -0.00004 0.00000 -0.00009 -0.00009 2.09985 A82 2.09098 0.00002 0.00000 0.00005 0.00005 2.09103 A83 2.09226 0.00002 0.00000 0.00004 0.00004 2.09230 A84 3.14138 0.00000 0.00000 0.00000 0.00000 3.14138 A85 3.14154 0.00000 0.00000 0.00000 0.00000 3.14155 D1 0.00634 0.00000 0.00000 0.00000 0.00000 0.00634 D2 -3.13702 0.00000 0.00000 0.00000 0.00000 -3.13702 D3 -0.00627 -0.00000 0.00000 -0.00000 -0.00000 -0.00627 D4 3.12702 -0.00000 0.00000 -0.00000 -0.00000 3.12702 D5 -2.89468 -0.00000 0.00000 -0.00001 -0.00001 -2.89469 D6 -0.81573 -0.00000 0.00000 -0.00001 -0.00001 -0.81573 D7 1.30672 -0.00000 0.00000 -0.00001 -0.00001 1.30671 D8 3.02919 -0.00000 0.00000 -0.00001 -0.00001 3.02919 D9 0.01429 0.00000 0.00000 0.00000 0.00000 0.01429 D10 -1.02106 0.00000 0.00000 0.00001 0.00001 -1.02106 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1.25956 D48 -3.04145 0.00000 0.00000 0.00001 0.00001 -3.04144 D49 0.10172 0.00000 0.00000 0.00001 0.00001 0.10174 D50 1.18382 0.00000 0.00000 0.00000 0.00000 1.18383 D51 -1.95619 0.00000 0.00000 0.00001 0.00001 -1.95618 D52 -0.93505 0.00000 0.00000 0.00001 0.00001 -0.93504 D53 2.20813 0.00001 0.00000 0.00001 0.00001 2.20814 D54 1.10731 -0.00000 0.00000 -0.00000 -0.00000 1.10731 D55 -0.99359 -0.00000 0.00000 -0.00000 -0.00000 -0.99359 D56 -3.08657 -0.00000 0.00000 -0.00000 -0.00000 -3.08657 D57 -1.06045 -0.00000 0.00000 -0.00000 -0.00000 -1.06045 D58 3.12184 -0.00000 0.00000 -0.00000 -0.00000 3.12184 D59 1.02886 -0.00000 0.00000 -0.00000 -0.00000 1.02886 D60 -3.12716 -0.00000 0.00000 -0.00000 -0.00000 -3.12717 D61 1.05512 -0.00000 0.00000 -0.00000 -0.00000 1.05512 D62 -1.03786 -0.00000 0.00000 -0.00000 -0.00000 -1.03786 D63 1.85932 0.00000 0.00000 0.00001 0.00001 1.85933 D64 -1.28424 0.00001 0.00000 0.00001 0.00001 -1.28423 D65 -2.26075 0.00000 0.00000 0.00001 0.00001 -2.26074 D66 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0.00000 0.00000 -0.00738 D85 0.00531 0.00000 0.00000 0.00000 0.00000 0.00531 D86 -3.12711 0.00000 0.00000 0.00000 0.00000 -3.12711 D87 3.13926 -0.00000 0.00000 -0.00000 -0.00000 3.13926 D88 0.00685 -0.00000 0.00000 -0.00000 -0.00000 0.00685 D89 -2.96401 0.00001 0.00000 0.00003 0.00003 -2.96398 D90 0.17768 0.00001 0.00000 0.00003 0.00003 0.17771 D91 0.18551 0.00001 0.00000 0.00003 0.00003 0.18553 D92 -2.95599 0.00001 0.00000 0.00003 0.00003 -2.95596 D93 3.14090 -0.00000 0.00000 -0.00000 -0.00000 3.14090 D94 -0.00130 0.00000 0.00000 0.00000 0.00000 -0.00130 D95 -0.00252 0.00000 0.00000 0.00000 0.00000 -0.00252 D96 3.13846 0.00000 0.00000 0.00000 0.00000 3.13846 D97 3.14016 -0.00000 0.00000 -0.00000 -0.00000 3.14016 D98 -0.00082 -0.00000 0.00000 -0.00000 -0.00000 -0.00082 D99 -0.00173 -0.00000 0.00000 -0.00000 -0.00000 -0.00173 D100 3.14048 -0.00000 0.00000 -0.00000 -0.00000 3.14048 D101 -3.13356 0.00000 0.00000 0.00000 0.00000 -3.13356 D102 0.02093 0.00000 0.00000 0.00000 0.00000 0.02093 D103 0.00793 0.00000 0.00000 0.00000 0.00000 0.00794 D104 -3.12076 0.00000 0.00000 0.00000 0.00000 -3.12076 D105 3.13516 -0.00000 0.00000 -0.00000 -0.00000 3.13516 D106 -0.00374 -0.00000 0.00000 -0.00000 -0.00000 -0.00374 D107 -0.00634 -0.00000 0.00000 -0.00000 -0.00000 -0.00634 D108 3.13795 -0.00000 0.00000 -0.00000 -0.00000 3.13795 D109 -0.00424 -0.00000 0.00000 -0.00000 -0.00000 -0.00424 D110 -3.13943 0.00000 0.00000 0.00000 0.00000 -3.13943 D111 3.12462 -0.00000 0.00000 -0.00000 -0.00000 3.12461 D112 -0.01058 -0.00000 0.00000 -0.00000 -0.00000 -0.01058 D113 0.00109 0.00000 0.00000 0.00000 0.00000 0.00109 D114 -3.13892 -0.00000 0.00000 -0.00000 -0.00000 -3.13892 D115 3.13995 -0.00000 0.00000 -0.00000 -0.00000 3.13995 D116 -0.00006 -0.00000 0.00000 -0.00000 -0.00000 -0.00006 D117 -0.00112 0.00000 0.00000 0.00000 0.00000 -0.00112 D118 -3.13966 0.00000 0.00000 0.00000 0.00000 -3.13966 D119 3.13411 -0.00000 0.00000 -0.00000 -0.00000 3.13411 D120 -0.00443 -0.00000 0.00000 -0.00000 -0.00000 -0.00443 D121 0.00268 0.00000 0.00000 0.00000 0.00000 0.00268 D122 3.14122 -0.00000 0.00000 -0.00000 -0.00000 3.14122 D123 -3.14048 0.00000 0.00000 0.00000 0.00000 -3.14048 D124 -0.00194 -0.00000 0.00000 -0.00000 -0.00000 -0.00194 Item Value Threshold Converged? Maximum Force 0.023292 0.000002 NO RMS Force 0.001445 0.000001 NO Maximum Displacement 0.044399 0.000006 NO RMS Displacement 0.003137 0.000004 NO Predicted change in Energy=-7.323941D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.754089 -1.552038 2.612983 2 9 0 -3.555602 -0.922047 1.741351 3 9 0 -6.939703 -0.985501 -1.489391 4 8 0 -0.784247 0.306095 -1.222971 5 7 0 -2.201651 2.003520 0.785929 6 7 0 1.568149 -1.038978 0.239318 7 7 0 -1.992270 2.742979 -0.322681 8 7 0 -3.826938 3.466181 0.768980 9 7 0 8.709671 0.785262 -1.738435 10 6 0 -1.506722 -0.180209 -0.118003 11 6 0 -0.868115 -1.539489 0.287870 12 6 0 -1.386175 0.832409 1.046231 13 6 0 -2.976762 -0.397450 -0.489777 14 6 0 -0.781084 -2.488991 -0.909646 15 6 0 0.497211 -1.351742 0.898507 16 6 0 -3.935029 -0.762878 0.453633 17 6 0 -3.421121 -0.238413 -1.803003 18 6 0 2.667098 -0.933463 1.068196 19 6 0 -5.270606 -0.966539 0.154043 20 6 0 -4.753030 -0.433832 -2.157364 21 6 0 -3.304548 2.437398 1.414969 22 6 0 2.412784 -1.173886 2.390990 23 6 0 -5.653008 -0.794597 -1.167778 24 6 0 3.971907 -0.574735 0.481053 25 6 0 -2.990678 3.608908 -0.288080 26 6 0 5.155145 -0.657481 1.226907 27 6 0 4.032657 -0.141846 -0.849664 28 6 0 6.372048 -0.307771 0.663594 29 6 0 5.245377 0.208811 -1.423928 30 6 0 6.418499 0.127668 -0.666145 31 6 0 7.679342 0.489568 -1.256385 32 1 0 -1.521180 -1.972866 1.052712 33 1 0 -0.341361 1.141561 1.129666 34 1 0 -1.716309 0.404856 1.992887 35 1 0 -0.119961 -2.068180 -1.667874 36 1 0 -1.769901 -2.646570 -1.346304 37 1 0 -0.382449 -3.454532 -0.591295 38 1 0 -1.022431 1.242631 -1.339379 39 1 0 -2.695276 0.037236 -2.558962 40 1 0 -5.980947 -1.245830 0.921867 41 1 0 -5.095233 -0.311378 -3.177758 42 1 0 -3.673311 1.982726 2.323944 43 1 0 3.091461 -1.142906 3.230363 44 1 0 -3.111929 4.367129 -1.048193 45 1 0 5.131955 -1.008731 2.252764 46 1 0 3.116012 -0.082362 -1.424453 47 1 0 7.285943 -0.374880 1.242907 48 1 0 5.289826 0.546000 -2.453417 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.441854 0.000000 3 F 8.737555 4.679088 0.000000 4 O 4.531410 4.239805 6.295144 0.000000 5 N 4.971571 3.362285 6.046525 2.987635 0.000000 6 N 2.561291 5.340655 8.681868 3.079168 4.875138 7 N 5.882838 4.487388 6.303957 2.865003 1.348946 8 N 7.040502 4.502851 5.882772 4.817881 2.186601 9 N 9.364246 12.863154 15.751207 9.519968 11.265590 10 C 3.801508 2.864512 5.660962 1.406917 2.463471 11 C 2.835111 3.117118 6.350570 2.386599 3.818284 12 C 3.566655 2.875365 6.369918 2.405951 1.450606 13 C 4.987930 2.363936 4.129157 2.416541 2.827168 14 C 3.955193 4.145002 6.365938 2.812594 5.007558 15 C 1.745145 4.161768 7.819455 2.981816 4.307472 16 C 5.222393 1.351857 3.585104 3.725738 3.281460 17 C 6.217630 3.612186 3.610666 2.754275 3.635374 18 C 2.535470 6.259015 9.941559 4.324088 5.693001 19 C 6.533464 2.337256 2.342460 4.862425 4.317292 20 C 7.371225 4.107575 2.352035 4.143889 4.594909 21 C 5.815786 3.384586 5.776322 4.225292 1.341761 22 C 1.715677 6.008917 10.127283 5.046986 5.827962 23 C 7.477885 3.588647 1.339949 4.991933 4.853688 24 C 3.981783 7.640181 11.095702 5.128407 6.697250 25 C 7.005341 4.996727 6.176289 4.080555 2.086463 26 C 4.700078 8.729935 12.400453 6.496673 7.835677 27 C 4.972682 8.056286 11.023324 4.852069 6.792963 28 C 6.075342 10.004855 13.501754 7.426205 8.880616 29 C 6.290382 9.420990 12.243644 6.033756 7.972620 30 C 6.757191 10.314098 13.429759 7.226440 8.940600 31 C 8.191416 11.713371 14.695122 8.465644 10.202800 32 H 2.790769 2.391091 6.066100 3.303856 4.043001 33 H 3.264309 3.868331 7.410936 2.535558 2.078896 34 H 3.211981 2.281872 6.429868 3.349662 2.061075 35 H 4.399557 4.973939 6.907455 2.505274 5.189732 36 H 4.821253 3.961859 5.431987 3.115278 5.133826 37 H 3.895973 4.682267 7.064013 3.834420 5.915791 38 H 5.156293 4.538026 6.324649 0.973335 2.546850 39 H 6.416614 4.489218 4.495012 2.347166 3.911296 40 H 6.950852 2.580443 2.607901 5.832194 4.985964 41 H 8.323851 5.190474 2.589806 4.773580 5.426084 42 H 5.672739 2.964958 5.832770 4.872205 2.128781 43 H 2.451908 6.815378 11.087159 6.078889 6.625125 44 H 7.961585 5.996148 6.595238 4.684085 3.127180 45 H 4.426133 8.703028 12.638401 6.986483 8.062694 46 H 4.903011 7.432215 10.096400 3.924731 6.124886 47 H 6.777014 10.866781 14.498528 8.465946 9.791836 48 H 7.116396 9.899133 12.362695 6.202090 8.290956 6 7 8 9 10 6 N 0.000000 7 N 5.224521 0.000000 8 N 7.048685 2.254052 0.000000 9 N 7.631560 10.971261 13.062964 0.000000 10 C 3.212474 2.970299 4.412063 10.389062 0.000000 11 C 2.487619 4.469455 5.834623 10.062026 1.555697 12 C 3.589043 2.427251 3.601520 10.472951 1.547698 13 C 4.647510 3.295366 4.151494 11.812310 1.531805 14 C 2.990242 5.402315 6.896309 10.073830 2.546315 15 C 1.295862 4.945256 6.475139 8.886211 2.534074 16 C 5.514265 4.082647 4.242177 12.926343 2.561825 17 C 5.450211 3.622384 4.528112 12.174079 2.550988 18 C 1.380530 6.095939 7.849771 6.880689 4.404002 19 C 6.839670 4.973457 4.702268 14.216132 3.854756 20 C 6.787310 4.591294 4.962986 13.524274 3.842113 21 C 6.100042 2.198836 1.322342 12.530561 3.526194 22 C 2.315449 6.489249 7.943253 7.780823 4.758673 23 C 7.361028 5.160390 5.023921 14.460572 4.321017 24 C 2.460084 6.872017 8.788281 5.405750 5.525386 25 C 6.531761 1.322062 1.355389 12.123311 4.072893 26 C 3.739975 8.065351 9.894044 4.848651 6.813005 27 C 2.839811 6.700721 8.798357 4.850145 5.587621 28 C 4.877717 8.957769 10.875345 3.525471 7.918471 29 C 4.224378 7.747147 9.885656 3.525982 6.888222 30 C 5.070190 8.814695 10.870797 2.613753 7.950118 31 C 6.474587 9.974455 12.056402 1.175323 9.280533 32 H 3.328319 4.934858 5.914411 10.957558 2.141122 33 H 3.032112 2.720175 4.205140 9.501270 2.159125 34 H 3.993410 3.302246 3.914641 11.080096 2.200474 35 H 2.747062 5.335010 7.092890 9.279521 2.808851 36 H 4.030028 5.490400 6.787603 11.034159 2.767838 37 H 3.213977 6.408808 7.849275 10.097446 3.494165 38 H 3.795935 2.055555 4.153867 9.751012 1.936690 39 H 5.212044 3.579974 4.910552 11.458866 2.723642 40 H 7.582711 5.776594 5.183259 15.067077 4.715461 41 H 7.523727 5.206625 5.608499 13.922990 4.717703 42 H 6.399161 3.226222 2.154566 13.087211 3.916057 43 H 3.358218 7.319053 8.669851 7.744099 5.769022 44 H 7.265453 2.101872 2.150596 12.371598 4.911235 45 H 4.093360 8.453568 10.123646 5.652268 7.097817 46 H 2.465590 5.940623 8.099868 5.669248 4.804795 47 H 5.843063 9.912484 11.767518 3.501618 8.899490 48 H 4.859410 7.899093 10.100826 3.501969 7.223199 11 12 13 14 15 11 C 0.000000 12 C 2.543502 0.000000 13 C 2.520988 2.530187 0.000000 14 C 1.530742 3.901703 3.061345 0.000000 15 C 1.507396 2.887816 3.860893 2.489336 0.000000 16 C 3.168053 3.064763 1.393498 3.845173 4.493264 17 C 3.547166 3.661394 1.395460 3.582315 4.887841 18 C 3.670683 4.421291 5.879435 4.268663 2.216340 19 C 4.441633 4.372759 2.449507 4.858508 5.828407 20 C 4.721674 4.816856 2.436657 4.642933 6.143772 21 C 4.798144 2.528262 3.431015 6.003416 5.392372 22 C 3.914215 4.501743 6.160266 4.777499 2.434863 23 C 5.056577 5.074924 2.789212 5.164614 6.511923 24 C 4.939017 5.568529 7.018400 5.309364 3.584901 25 C 5.598480 3.473293 4.011456 6.515598 6.179110 26 C 6.159496 6.711280 8.315199 6.569483 4.720825 27 C 5.221586 5.823000 7.023304 5.355818 4.125448 28 C 7.353792 7.850888 9.420114 7.641996 5.971496 29 C 6.584952 7.104086 8.297213 6.622752 5.511271 30 C 7.535536 8.021336 9.411577 7.664215 6.300670 31 C 8.919688 9.359657 10.720403 8.976127 7.721204 32 H 1.095122 2.808530 2.641956 2.159855 2.117422 33 H 2.859042 1.092782 3.454923 4.187250 2.640681 34 H 2.721580 1.089930 2.897596 4.204009 3.030342 35 H 2.159672 4.169303 3.512914 1.090448 2.735050 36 H 2.170109 4.239667 2.692340 1.092364 3.443190 37 H 2.162451 4.697534 4.010801 1.092030 2.723057 38 H 3.226754 2.447801 2.689070 3.764029 3.748095 39 H 3.732162 3.917074 2.133006 3.572981 4.906662 40 H 5.160352 5.044450 3.426020 5.651412 6.479066 41 H 5.602442 5.736502 3.423532 5.338371 6.998123 42 H 4.941732 2.861253 3.750659 6.230355 5.526644 43 H 4.949119 5.359246 7.156708 5.826510 3.494466 44 H 6.458166 4.456353 4.799095 7.242818 7.037117 45 H 6.335878 6.879791 8.581753 6.867025 4.840714 46 H 4.574772 5.216395 6.172098 4.609149 3.723653 47 H 8.291988 8.757959 10.407969 8.612774 6.867295 48 H 7.055789 7.543113 8.548828 6.960629 6.148657 16 17 18 19 20 16 C 0.000000 17 C 2.373093 0.000000 18 C 6.632863 6.767074 0.000000 19 C 1.383835 2.789406 7.990239 0.000000 20 C 2.755849 1.392027 8.106304 2.427810 0.000000 21 C 3.400506 4.186753 6.866113 4.128208 4.806623 22 C 6.649587 7.245629 1.368307 8.005086 8.519630 23 C 2.362505 2.386246 8.616439 1.386724 1.385422 24 C 7.909221 7.745120 1.475109 9.256592 9.116228 25 C 4.533702 4.157181 7.381264 5.131107 4.789974 26 C 9.123613 9.105400 2.508332 10.485363 10.472594 27 C 8.097424 7.515117 2.483866 9.393521 8.887273 28 C 10.319255 10.099261 3.779132 11.672403 11.477850 29 C 9.420682 8.686305 3.763375 10.698473 10.045847 30 C 10.451914 9.911841 4.266959 11.768822 11.284594 31 C 11.806202 11.137731 5.705373 13.107659 12.499132 32 H 2.765797 3.843594 4.315353 3.984783 4.808125 33 H 4.122907 4.470996 3.655179 5.449164 5.722697 34 H 2.942044 4.210578 4.675512 4.230260 5.210533 35 H 4.556243 3.776767 4.067107 5.573342 4.937208 36 H 3.387602 2.955389 5.333996 4.162749 3.801721 37 H 4.577958 4.587504 4.290622 5.535316 5.538879 38 H 3.964869 2.856949 4.913698 5.015748 4.170971 39 H 3.354534 1.083655 6.546265 3.873020 2.148845 40 H 2.153664 3.872016 8.654922 1.082655 3.413032 41 H 3.838871 2.167470 8.869549 3.400130 1.083191 42 H 3.332401 4.693480 7.090970 3.994744 5.204581 43 H 7.564800 8.280495 2.213349 8.911734 9.542872 44 H 5.408322 4.677217 8.122348 5.878203 5.193525 45 H 9.247027 9.497249 2.735760 10.612242 10.839403 46 H 7.328539 6.549944 2.671927 8.579556 7.910911 47 H 11.255385 11.132718 4.655777 12.617551 12.510083 48 H 9.760228 8.770345 4.633494 10.982228 10.094883 21 22 23 24 25 21 C 0.000000 22 C 6.832413 0.000000 23 C 4.757272 8.824154 0.000000 24 C 7.930443 2.537264 9.767598 0.000000 25 C 2.090772 7.697398 5.220414 8.159168 0.000000 26 C 9.009997 3.023625 11.071110 1.401142 9.319426 27 C 8.100347 3.767086 9.712846 1.400675 7.981902 28 C 10.086477 4.405658 12.173450 2.421831 10.193463 29 C 9.280471 4.948640 10.947475 2.421698 8.982394 30 C 10.208013 5.204409 12.117074 2.791997 10.039650 31 C 11.470659 6.618691 13.394346 4.230427 11.158729 32 H 4.770959 4.231481 4.836413 5.696979 5.925652 33 H 3.246701 3.812814 6.102504 4.687286 3.888018 34 H 2.643429 4.438505 5.189035 5.966661 4.134341 35 H 6.320265 4.867128 5.699712 4.857123 6.509545 36 H 5.985524 5.799226 4.305833 6.371820 6.460739 37 H 6.875943 4.680673 5.931811 5.329500 7.535714 38 H 3.771201 5.617465 5.061817 5.617846 3.252460 39 H 4.682320 7.215340 3.372761 7.353062 4.242759 40 H 4.579567 8.521632 2.162815 9.985188 5.828736 41 H 5.644065 9.387502 2.141176 9.781067 5.305472 42 H 1.081179 6.856329 4.881069 8.269595 3.151687 43 H 7.551367 1.079865 9.794421 2.942228 8.482428 44 H 3.134985 8.547122 5.754546 8.771622 1.080450 45 H 9.151627 2.727686 11.316421 2.161717 9.682749 46 H 7.458894 4.030331 8.801640 2.146146 7.225543 47 H 10.958877 5.069929 13.168295 3.406347 11.127597 48 H 9.612755 5.890982 11.099355 3.406475 9.090480 26 27 28 29 30 26 C 0.000000 27 C 2.416197 0.000000 28 C 1.385810 2.791099 0.000000 29 C 2.790256 1.386878 2.427755 0.000000 30 C 2.407523 2.408020 1.399990 1.398941 0.000000 31 C 3.722100 3.723228 2.455827 2.455827 1.438430 32 H 6.806901 6.149534 8.076323 7.528595 8.390781 33 H 5.784253 4.969599 6.883868 6.213091 7.067434 34 H 6.995153 6.436582 8.227781 7.757456 8.562849 35 H 6.180337 4.650211 7.119056 5.833613 6.969696 36 H 7.650762 6.339556 8.706377 7.574519 8.672307 37 H 6.464851 5.525740 7.556459 6.766519 7.687044 38 H 6.954041 5.264077 7.816262 6.353057 7.554060 39 H 8.743257 6.943979 9.629136 8.023198 9.308696 40 H 11.155794 10.228849 12.391252 11.560669 12.575951 41 H 11.162039 9.421631 12.093574 10.501177 11.792666 42 H 9.279861 8.600438 10.436109 9.835462 10.687680 43 H 2.916893 4.305182 4.248294 5.303670 5.278856 44 H 9.938174 8.450762 10.711243 9.342234 10.437818 45 H 1.084572 3.403675 2.134159 3.874704 3.386241 46 H 3.393897 1.083586 3.874599 2.149180 3.394932 47 H 2.149516 3.875181 1.084118 3.408316 2.156268 48 H 3.874441 2.150728 3.408209 1.084214 2.154819 31 32 33 34 35 31 C 0.000000 32 H 9.800261 0.000000 33 H 8.393451 3.331299 0.000000 34 H 9.941992 2.564287 1.782798 0.000000 35 H 8.218304 3.061713 4.263530 4.697383 0.000000 36 H 9.956488 2.504200 4.745640 4.523746 1.777708 37 H 8.999486 2.488936 4.907899 4.832397 1.774794 38 H 8.734692 4.038597 2.563251 3.505329 3.447293 39 H 10.465850 4.296883 4.512918 4.670424 3.443699 40 H 13.941302 4.520533 6.127622 4.696700 6.460199 41 H 12.943066 5.781979 6.577556 6.218175 5.488118 42 H 11.997125 4.679146 3.638097 2.535572 6.706023 43 H 6.621521 5.167925 4.627740 5.200150 5.929762 44 H 11.468669 6.865845 4.777385 5.186090 7.123839 45 H 4.587832 6.828901 5.986843 6.997463 6.639009 46 H 4.602101 5.586941 4.469334 5.938596 3.804504 47 H 2.673667 8.952940 7.777414 9.067028 8.135559 48 H 2.673174 8.063959 6.701004 8.299125 6.059439 36 37 38 39 40 36 H 0.000000 37 H 1.774222 0.000000 38 H 3.960384 4.799224 0.000000 39 H 3.087017 4.627454 2.395573 0.000000 40 H 4.983932 6.205740 5.991039 4.955610 0.000000 41 H 4.457037 6.227323 4.730994 2.502845 4.297047 42 H 6.206776 6.992294 4.582013 5.346425 4.208869 43 H 6.843955 5.658333 6.595258 8.270148 9.362068 44 H 7.147160 8.296819 3.770051 4.604780 6.604371 45 H 7.954333 6.669277 7.473190 9.247286 11.194824 46 H 5.518462 4.930002 4.346211 5.922202 9.466443 47 H 9.688803 8.464797 8.849497 10.688722 13.299322 48 H 7.826746 7.186547 6.447554 8.001989 11.900988 41 42 43 44 45 41 H 0.000000 42 H 6.128091 0.000000 43 H 10.429641 7.506884 0.000000 44 H 5.509716 4.167954 9.335340 0.000000 45 H 11.600527 9.299816 2.266566 10.380646 0.000000 46 H 8.399469 8.025583 4.774167 7.663341 4.294660 47 H 13.146856 11.261980 4.704628 11.655536 2.461959 48 H 10.445536 10.257933 6.323810 9.336229 4.958856 46 47 48 46 H 0.000000 47 H 4.958699 0.000000 48 H 2.485774 4.300618 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2892764 0.0617312 0.0598286 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3107.3998314753 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : TetraHydroFuran, Eps= 7.425700 Eps(inf)= 1.974025 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-44069.chk" B after Tr= 0.000428 0.000145 -0.000220 Rot= 1.000000 -0.000005 -0.000012 -0.000010 Ang= -0.00 deg. ExpMin= 1.17D-01 ExpMax= 2.19D+04 ExpMxC= 3.30D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 1009 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 1009 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= 41425968. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 2228. Iteration 1 A*A^-1 deviation from orthogonality is 2.44D-15 for 3610 847. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 2228. Iteration 1 A^-1*A deviation from orthogonality is 2.66D-15 for 3685 242. Error on total polarization charges = 0.00946 SCF Done: E(RM062X) = -1794.87932463 A.U. after 10 cycles NFock= 10 Conv=0.84D-08 -V/T= 2.0070 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000038745 0.000000615 0.000002567 2 9 0.000002126 -0.000003422 -0.000000213 3 9 0.000002761 0.000001723 0.000001092 4 8 0.000004896 -0.000002023 0.000005458 5 7 0.000011158 0.000006605 0.000015671 6 7 0.000003236 0.000006986 -0.000011954 7 7 -0.000001095 -0.000001828 0.000000142 8 7 0.000000651 -0.000004359 0.000005741 9 7 -0.035992320 -0.010326102 0.016840593 10 6 0.000001726 0.000003268 -0.000005587 11 6 -0.000000815 -0.000002001 -0.000004036 12 6 -0.000002039 -0.000004324 -0.000003635 13 6 -0.000003436 0.000007920 0.000006903 14 6 0.000008129 -0.000002373 -0.000001873 15 6 0.000018756 -0.000000548 -0.000016661 16 6 -0.000002061 0.000003127 0.000000242 17 6 0.000001343 -0.000006012 -0.000002027 18 6 0.000013853 0.000000431 -0.000043814 19 6 0.000000858 -0.000000450 0.000000367 20 6 0.000000595 0.000002539 0.000000278 21 6 -0.000007422 -0.000005394 -0.000000580 22 6 -0.000012400 -0.000000659 0.000027709 23 6 -0.000002638 0.000000164 -0.000000208 24 6 -0.000100319 -0.000023212 0.000046771 25 6 0.000000039 -0.000001019 0.000003798 26 6 0.000168598 0.000017656 -0.000007739 27 6 0.000101725 0.000058232 -0.000114401 28 6 -0.000012473 -0.000136821 0.000418439 29 6 -0.000373755 0.000029074 -0.000246216 30 6 0.000899923 0.000257467 -0.000415053 31 6 0.035218820 0.010109384 -0.016480459 32 1 -0.000007386 0.000001317 -0.000007399 33 1 0.000000004 0.000002429 -0.000000811 34 1 0.000003039 -0.000003444 0.000002173 35 1 -0.000002639 0.000003425 -0.000003820 36 1 0.000000437 0.000000523 0.000000741 37 1 0.000002105 0.000001332 -0.000004719 38 1 -0.000005559 0.000001726 -0.000001937 39 1 -0.000001001 0.000003423 0.000000485 40 1 0.000000314 -0.000001210 -0.000000124 41 1 -0.000000284 0.000002969 0.000000746 42 1 0.000001623 -0.000001090 0.000004757 43 1 0.000001838 -0.000004157 0.000003241 44 1 -0.000000354 0.000000968 0.000005808 45 1 0.000019661 0.000002097 -0.000013166 46 1 0.000013133 0.000005802 -0.000010939 47 1 -0.000009498 -0.000001074 -0.000006868 48 1 -0.000002598 0.000000320 0.000010517 ------------------------------------------------------------------- Cartesian Forces: Max 0.035992320 RMS 0.004788130 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.041057626 RMS 0.002547120 Search for a local minimum. Step number 207 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 63 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Use linear search instead of GDIIS. Skip linear search -- no minimum in search direction. Steepest descent instead of Quadratic search. Steepest descent step scaled to max of 0.05000. Iteration 1 RMS(Cart)= 0.00313870 RMS(Int)= 0.00000014 Iteration 2 RMS(Cart)= 0.00000028 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29785 0.00002 0.00000 0.00002 0.00002 3.29787 R2 3.24216 -0.00004 0.00000 -0.00005 -0.00005 3.24211 R3 2.55464 0.00000 0.00000 0.00000 0.00000 2.55464 R4 2.53214 -0.00000 0.00000 -0.00000 -0.00000 2.53213 R5 2.65869 -0.00000 0.00000 -0.00000 -0.00000 2.65868 R6 1.83934 0.00000 0.00000 0.00000 0.00000 1.83934 R7 2.54914 0.00000 0.00000 0.00000 0.00000 2.54914 R8 2.74125 -0.00000 0.00000 -0.00001 -0.00001 2.74124 R9 2.53556 0.00000 0.00000 0.00000 0.00000 2.53556 R10 2.44882 -0.00002 0.00000 -0.00003 -0.00003 2.44880 R11 2.60882 -0.00002 0.00000 -0.00002 -0.00002 2.60880 R12 2.49834 -0.00000 0.00000 -0.00000 -0.00000 2.49833 R13 2.49886 -0.00000 0.00000 -0.00000 -0.00000 2.49886 R14 2.56131 0.00000 0.00000 0.00000 0.00000 2.56132 R15 2.22104 -0.04106 0.00000 -0.05000 -0.05000 2.17104 R16 2.93984 -0.00000 0.00000 -0.00000 -0.00000 2.93984 R17 2.92473 0.00000 0.00000 0.00000 0.00000 2.92473 R18 2.89469 -0.00000 0.00000 -0.00000 -0.00000 2.89469 R19 2.89268 0.00000 0.00000 0.00000 0.00000 2.89268 R20 2.84857 -0.00000 0.00000 -0.00001 -0.00001 2.84856 R21 2.06948 -0.00000 0.00000 -0.00000 -0.00000 2.06948 R22 2.06506 0.00000 0.00000 0.00000 0.00000 2.06506 R23 2.05967 0.00000 0.00000 0.00000 0.00000 2.05967 R24 2.63333 -0.00000 0.00000 -0.00000 -0.00000 2.63333 R25 2.63704 0.00000 0.00000 0.00000 0.00000 2.63704 R26 2.06065 0.00000 0.00000 0.00000 0.00000 2.06065 R27 2.06427 -0.00000 0.00000 -0.00000 -0.00000 2.06427 R28 2.06364 -0.00000 0.00000 -0.00000 -0.00000 2.06364 R29 2.61507 -0.00000 0.00000 -0.00000 -0.00000 2.61507 R30 2.63055 -0.00000 0.00000 -0.00000 -0.00000 2.63055 R31 2.04781 -0.00000 0.00000 -0.00000 -0.00000 2.04781 R32 2.58573 0.00001 0.00000 0.00002 0.00002 2.58574 R33 2.78755 -0.00008 0.00000 -0.00010 -0.00010 2.78746 R34 2.62053 0.00000 0.00000 0.00000 0.00000 2.62053 R35 2.04592 -0.00000 0.00000 -0.00000 -0.00000 2.04592 R36 2.61807 0.00000 0.00000 0.00000 0.00000 2.61807 R37 2.04693 -0.00000 0.00000 -0.00000 -0.00000 2.04693 R38 2.04313 0.00000 0.00000 0.00000 0.00000 2.04313 R39 2.04065 0.00000 0.00000 0.00001 0.00001 2.04065 R40 2.64777 0.00013 0.00000 0.00015 0.00015 2.64793 R41 2.64689 0.00012 0.00000 0.00015 0.00015 2.64704 R42 2.04175 -0.00000 0.00000 -0.00000 -0.00000 2.04175 R43 2.61880 -0.00016 0.00000 -0.00019 -0.00019 2.61861 R44 2.04954 -0.00001 0.00000 -0.00002 -0.00002 2.04953 R45 2.62082 -0.00015 0.00000 -0.00019 -0.00019 2.62063 R46 2.04768 -0.00001 0.00000 -0.00001 -0.00001 2.04767 R47 2.64560 0.00030 0.00000 0.00037 0.00037 2.64597 R48 2.04869 -0.00001 0.00000 -0.00001 -0.00001 2.04867 R49 2.64361 0.00031 0.00000 0.00038 0.00038 2.64399 R50 2.04887 -0.00001 0.00000 -0.00001 -0.00001 2.04885 R51 2.71824 -0.00088 0.00000 -0.00107 -0.00107 2.71717 A1 1.56069 0.00000 0.00000 0.00001 0.00001 1.56070 A2 1.87638 -0.00000 0.00000 -0.00000 -0.00000 1.87638 A3 2.09760 -0.00000 0.00000 -0.00000 -0.00000 2.09759 A4 1.91305 0.00000 0.00000 0.00000 0.00000 1.91306 A5 2.26402 0.00000 0.00000 0.00000 0.00000 2.26402 A6 1.95077 -0.00002 0.00000 -0.00003 -0.00003 1.95074 A7 1.79294 -0.00000 0.00000 -0.00000 -0.00000 1.79293 A8 1.79177 0.00000 0.00000 0.00000 0.00000 1.79177 A9 1.87142 -0.00000 0.00000 -0.00000 -0.00000 1.87142 A10 1.90143 -0.00000 0.00000 -0.00000 -0.00000 1.90143 A11 1.92967 0.00000 0.00000 0.00000 0.00000 1.92967 A12 1.92137 0.00000 0.00000 0.00000 0.00000 1.92138 A13 1.91065 -0.00000 0.00000 -0.00000 -0.00000 1.91065 A14 1.92848 -0.00000 0.00000 -0.00000 -0.00000 1.92848 A15 1.94036 0.00000 0.00000 0.00000 0.00000 1.94036 A16 1.94837 -0.00000 0.00000 -0.00000 -0.00000 1.94837 A17 1.85791 0.00000 0.00000 0.00000 0.00000 1.85791 A18 1.92055 -0.00000 0.00000 -0.00000 -0.00000 1.92055 A19 1.91220 -0.00000 0.00000 -0.00000 -0.00000 1.91220 A20 1.88231 0.00000 0.00000 0.00000 0.00000 1.88232 A21 1.92777 -0.00000 0.00000 -0.00000 -0.00000 1.92777 A22 1.89947 -0.00000 0.00000 -0.00000 -0.00000 1.89947 A23 1.87787 0.00000 0.00000 0.00000 0.00000 1.87787 A24 1.89336 0.00000 0.00000 0.00000 0.00000 1.89336 A25 1.95315 0.00000 0.00000 0.00000 0.00000 1.95315 A26 1.91162 -0.00000 0.00000 -0.00000 -0.00000 1.91162 A27 2.13273 -0.00000 0.00000 -0.00000 -0.00000 2.13272 A28 2.11511 0.00000 0.00000 0.00000 0.00000 2.11511 A29 2.03535 0.00000 0.00000 0.00000 0.00000 2.03535 A30 1.91672 0.00000 0.00000 0.00000 0.00000 1.91672 A31 1.92915 -0.00000 0.00000 -0.00000 -0.00000 1.92915 A32 1.91892 0.00000 0.00000 0.00000 0.00000 1.91892 A33 1.90343 0.00000 0.00000 0.00000 0.00000 1.90343 A34 1.89926 -0.00000 0.00000 -0.00000 -0.00000 1.89926 A35 1.89592 0.00000 0.00000 0.00000 0.00000 1.89592 A36 1.98865 0.00001 0.00000 0.00001 0.00001 1.98866 A37 2.11414 0.00000 0.00000 0.00000 0.00000 2.11414 A38 2.18039 -0.00001 0.00000 -0.00001 -0.00001 2.18038 A39 2.07459 -0.00000 0.00000 -0.00000 -0.00000 2.07459 A40 2.04854 0.00000 0.00000 0.00000 0.00000 2.04854 A41 2.16002 -0.00000 0.00000 -0.00000 -0.00000 2.16002 A42 2.12733 -0.00000 0.00000 -0.00000 -0.00000 2.12733 A43 2.06257 0.00000 0.00000 0.00000 0.00000 2.06257 A44 2.09325 0.00000 0.00000 0.00000 0.00000 2.09325 A45 2.00320 0.00003 0.00000 0.00004 0.00004 2.00324 A46 2.07572 -0.00002 0.00000 -0.00003 -0.00003 2.07569 A47 2.20424 -0.00001 0.00000 -0.00001 -0.00001 2.20423 A48 2.04233 -0.00000 0.00000 -0.00000 -0.00000 2.04233 A49 2.11491 0.00000 0.00000 0.00000 0.00000 2.11491 A50 2.12594 0.00000 0.00000 0.00000 0.00000 2.12594 A51 2.06721 -0.00000 0.00000 -0.00000 -0.00000 2.06721 A52 2.12494 -0.00000 0.00000 -0.00000 -0.00000 2.12494 A53 2.09104 0.00000 0.00000 0.00000 0.00000 2.09104 A54 1.92546 -0.00000 0.00000 -0.00000 -0.00000 1.92546 A55 2.13947 0.00000 0.00000 0.00000 0.00000 2.13947 A56 2.21823 0.00000 0.00000 0.00000 0.00000 2.21823 A57 1.92144 -0.00002 0.00000 -0.00002 -0.00002 1.92142 A58 2.10989 0.00001 0.00000 0.00001 0.00001 2.10990 A59 2.25182 0.00001 0.00000 0.00002 0.00002 2.25183 A60 2.06681 -0.00000 0.00000 -0.00000 -0.00000 2.06681 A61 2.08225 -0.00000 0.00000 -0.00000 -0.00000 2.08225 A62 2.13413 0.00000 0.00000 0.00000 0.00000 2.13413 A63 2.11852 -0.00004 0.00000 -0.00004 -0.00004 2.11848 A64 2.08481 -0.00006 0.00000 -0.00007 -0.00007 2.08474 A65 2.07986 0.00009 0.00000 0.00011 0.00011 2.07997 A66 2.00136 0.00000 0.00000 0.00000 0.00000 2.00136 A67 2.12466 -0.00000 0.00000 -0.00000 -0.00000 2.12466 A68 2.15715 0.00000 0.00000 0.00000 0.00000 2.15715 A69 2.10629 0.00001 0.00000 0.00001 0.00001 2.10631 A70 2.09968 0.00001 0.00000 0.00002 0.00002 2.09970 A71 2.07714 -0.00002 0.00000 -0.00003 -0.00003 2.07711 A72 2.10535 0.00001 0.00000 0.00001 0.00001 2.10536 A73 2.07628 0.00001 0.00000 0.00001 0.00001 2.07630 A74 2.10155 -0.00002 0.00000 -0.00003 -0.00003 2.10152 A75 2.08715 -0.00009 0.00000 -0.00011 -0.00011 2.08704 A76 2.10297 0.00004 0.00000 0.00005 0.00005 2.10302 A77 2.09305 0.00005 0.00000 0.00006 0.00006 2.09311 A78 2.08784 -0.00009 0.00000 -0.00011 -0.00011 2.08773 A79 2.10325 0.00005 0.00000 0.00005 0.00005 2.10331 A80 2.09209 0.00005 0.00000 0.00006 0.00006 2.09215 A81 2.09985 0.00007 0.00000 0.00009 0.00009 2.09994 A82 2.09103 -0.00004 0.00000 -0.00005 -0.00005 2.09098 A83 2.09230 -0.00003 0.00000 -0.00004 -0.00004 2.09226 A84 3.14138 -0.00000 0.00000 -0.00000 -0.00000 3.14138 A85 3.14155 -0.00000 0.00000 -0.00000 -0.00000 3.14154 D1 0.00634 -0.00000 0.00000 -0.00000 -0.00000 0.00634 D2 -3.13702 -0.00000 0.00000 -0.00000 -0.00000 -3.13702 D3 -0.00627 0.00000 0.00000 0.00000 0.00000 -0.00627 D4 3.12702 -0.00000 0.00000 -0.00000 -0.00000 3.12702 D5 -2.89469 -0.00001 0.00000 -0.00001 -0.00001 -2.89469 D6 -0.81573 -0.00000 0.00000 -0.00000 -0.00000 -0.81574 D7 1.30671 -0.00000 0.00000 -0.00000 -0.00000 1.30671 D8 3.02919 -0.00000 0.00000 -0.00000 -0.00000 3.02918 D9 0.01429 0.00000 0.00000 0.00000 0.00000 0.01429 D10 -1.02106 0.00000 0.00000 0.00000 0.00000 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3.13968 -0.00000 0.00000 -0.00000 -0.00000 3.13968 D30 -0.92481 0.00001 0.00000 0.00001 0.00001 -0.92481 D31 1.22710 0.00000 0.00000 0.00001 0.00001 1.22711 D32 -3.00627 0.00000 0.00000 0.00001 0.00001 -3.00626 D33 -2.99088 0.00001 0.00000 0.00001 0.00001 -2.99087 D34 -0.83897 0.00000 0.00000 0.00001 0.00001 -0.83896 D35 1.21085 0.00001 0.00000 0.00001 0.00001 1.21086 D36 1.16916 0.00001 0.00000 0.00001 0.00001 1.16916 D37 -2.96212 0.00000 0.00000 0.00001 0.00001 -2.96211 D38 -0.91230 0.00001 0.00000 0.00001 0.00001 -0.91229 D39 1.29098 0.00000 0.00000 0.00000 0.00000 1.29098 D40 -0.78950 0.00000 0.00000 0.00000 0.00000 -0.78949 D41 -2.90046 0.00000 0.00000 0.00000 0.00000 -2.90046 D42 -2.94469 0.00000 0.00000 0.00000 0.00000 -2.94469 D43 1.25802 0.00000 0.00000 0.00000 0.00000 1.25802 D44 -0.85294 0.00000 0.00000 0.00000 0.00000 -0.85294 D45 -0.83218 0.00000 0.00000 0.00000 0.00000 -0.83218 D46 -2.91266 0.00000 0.00000 0.00000 0.00000 -2.91266 D47 1.25956 0.00000 0.00000 0.00000 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0.00000 0.00000 0.00000 -0.00737 D85 0.00531 -0.00000 0.00000 -0.00000 -0.00000 0.00531 D86 -3.12711 0.00000 0.00000 0.00000 0.00000 -3.12711 D87 3.13926 -0.00000 0.00000 -0.00000 -0.00000 3.13926 D88 0.00685 -0.00000 0.00000 -0.00000 -0.00000 0.00684 D89 -2.96398 0.00001 0.00000 0.00001 0.00001 -2.96397 D90 0.17771 0.00001 0.00000 0.00001 0.00001 0.17772 D91 0.18553 0.00001 0.00000 0.00001 0.00001 0.18555 D92 -2.95596 0.00001 0.00000 0.00001 0.00001 -2.95595 D93 3.14090 -0.00000 0.00000 -0.00000 -0.00000 3.14090 D94 -0.00130 0.00000 0.00000 0.00000 0.00000 -0.00130 D95 -0.00252 0.00000 0.00000 0.00000 0.00000 -0.00252 D96 3.13846 0.00000 0.00000 0.00000 0.00000 3.13846 D97 3.14016 -0.00000 0.00000 -0.00000 -0.00000 3.14016 D98 -0.00082 -0.00000 0.00000 -0.00000 -0.00000 -0.00082 D99 -0.00173 -0.00000 0.00000 -0.00000 -0.00000 -0.00173 D100 3.14048 -0.00000 0.00000 -0.00000 -0.00000 3.14048 D101 -3.13356 0.00000 0.00000 0.00000 0.00000 -3.13356 D102 0.02093 0.00000 0.00000 0.00000 0.00000 0.02094 D103 0.00794 0.00000 0.00000 0.00000 0.00000 0.00794 D104 -3.12076 0.00000 0.00000 0.00000 0.00000 -3.12076 D105 3.13516 -0.00000 0.00000 -0.00000 -0.00000 3.13515 D106 -0.00374 -0.00000 0.00000 -0.00000 -0.00000 -0.00374 D107 -0.00634 -0.00000 0.00000 -0.00000 -0.00000 -0.00634 D108 3.13795 -0.00000 0.00000 -0.00000 -0.00000 3.13795 D109 -0.00424 0.00000 0.00000 0.00000 0.00000 -0.00424 D110 -3.13943 0.00000 0.00000 0.00000 0.00000 -3.13943 D111 3.12461 -0.00000 0.00000 -0.00000 -0.00000 3.12461 D112 -0.01058 -0.00000 0.00000 -0.00000 -0.00000 -0.01058 D113 0.00109 0.00000 0.00000 0.00000 0.00000 0.00109 D114 -3.13892 0.00000 0.00000 0.00000 0.00000 -3.13892 D115 3.13995 0.00000 0.00000 0.00000 0.00000 3.13995 D116 -0.00006 0.00000 0.00000 0.00000 0.00000 -0.00006 D117 -0.00112 -0.00000 0.00000 -0.00000 -0.00000 -0.00112 D118 -3.13966 -0.00000 0.00000 -0.00000 -0.00000 -3.13966 D119 3.13411 -0.00000 0.00000 -0.00000 -0.00000 3.13411 D120 -0.00443 -0.00000 0.00000 -0.00000 -0.00000 -0.00443 D121 0.00268 0.00000 0.00000 0.00000 0.00000 0.00268 D122 3.14122 0.00000 0.00000 0.00000 0.00000 3.14122 D123 -3.14048 -0.00000 0.00000 -0.00000 -0.00000 -3.14048 D124 -0.00194 0.00000 0.00000 0.00000 0.00000 -0.00194 Item Value Threshold Converged? Maximum Force 0.041058 0.000002 NO RMS Force 0.002547 0.000001 NO Maximum Displacement 0.044421 0.000006 NO RMS Displacement 0.003139 0.000004 NO Predicted change in Energy=-1.965822D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.754876 -1.551883 2.612681 2 9 0 -3.554879 -0.922044 1.741341 3 9 0 -6.939211 -0.985651 -1.489155 4 8 0 -0.783793 0.306214 -1.223172 5 7 0 -2.201133 2.003571 0.785823 6 7 0 1.568736 -1.038756 0.238955 7 7 0 -1.991860 2.743034 -0.322805 8 7 0 -3.826488 3.466155 0.768979 9 7 0 8.686165 0.779042 -1.728165 10 6 0 -1.506172 -0.180122 -0.118159 11 6 0 -0.867481 -1.539378 0.287663 12 6 0 -1.385588 0.832500 1.046070 13 6 0 -2.976228 -0.397426 -0.489830 14 6 0 -0.780483 -2.488869 -0.909864 15 6 0 0.497874 -1.351575 0.898212 16 6 0 -3.934409 -0.762894 0.453650 17 6 0 -3.420687 -0.238412 -1.803025 18 6 0 2.667710 -0.933208 1.067775 19 6 0 -5.269998 -0.966613 0.154157 20 6 0 -4.752612 -0.433889 -2.157289 21 6 0 -3.304008 2.437400 1.414938 22 6 0 2.413517 -1.173659 2.390597 23 6 0 -5.652503 -0.794690 -1.167636 24 6 0 3.972414 -0.574419 0.480564 25 6 0 -2.990306 3.608917 -0.288139 26 6 0 5.155749 -0.657152 1.226419 27 6 0 4.032956 -0.141483 -0.850229 28 6 0 6.372542 -0.307415 0.663132 29 6 0 5.245478 0.209242 -1.424630 30 6 0 6.418804 0.128109 -0.666791 31 6 0 7.679082 0.489943 -1.256894 32 1 0 -1.520478 -1.972789 1.052544 33 1 0 -0.340782 1.141699 1.129432 34 1 0 -1.715637 0.404932 1.992749 35 1 0 -0.119428 -2.068023 -1.668133 36 1 0 -1.769321 -2.646489 -1.346457 37 1 0 -0.381783 -3.454395 -0.591546 38 1 0 -1.022027 1.242741 -1.339564 39 1 0 -2.694908 0.037267 -2.559037 40 1 0 -5.980272 -1.245934 0.922034 41 1 0 -5.094894 -0.311453 -3.177659 42 1 0 -3.672689 1.982716 2.323940 43 1 0 3.092252 -1.142656 3.229925 44 1 0 -3.111644 4.367129 -1.048247 45 1 0 5.132622 -1.008428 2.252260 46 1 0 3.116239 -0.082048 -1.424901 47 1 0 7.286475 -0.374494 1.242374 48 1 0 5.289807 0.546451 -2.454110 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.441837 0.000000 3 F 8.737543 4.679087 0.000000 4 O 4.531423 4.239796 6.295144 0.000000 5 N 4.971584 3.362271 6.046517 2.987631 0.000000 6 N 2.561296 5.340619 8.681840 3.079148 4.875113 7 N 5.882852 4.487373 6.303947 2.864992 1.348947 8 N 7.040514 4.502837 5.882754 4.817871 2.186598 9 N 9.337103 12.836444 15.726526 9.495192 11.240679 10 C 3.801519 2.864504 5.660956 1.406915 2.463467 11 C 2.835120 3.117112 6.350559 2.386596 3.818282 12 C 3.566670 2.875352 6.369911 2.405950 1.450604 13 C 4.987934 2.363934 4.129152 2.416541 2.827163 14 C 3.955198 4.145009 6.365938 2.812590 5.007556 15 C 1.745158 4.161751 7.819441 2.981813 4.307468 16 C 5.222386 1.351858 3.585101 3.725736 3.281450 17 C 6.217636 3.612186 3.610664 2.754280 3.635373 18 C 2.535434 6.258948 9.941508 4.324059 5.692961 19 C 6.533452 2.337257 2.342458 4.862424 4.317283 20 C 7.371224 4.107575 2.352033 4.143893 4.594907 21 C 5.815798 3.384573 5.776309 4.225288 1.341762 22 C 1.715653 6.008876 10.127258 5.046993 5.827957 23 C 7.477877 3.588647 1.339947 4.991935 4.853682 24 C 3.981697 7.640062 11.095606 5.128327 6.697156 25 C 7.005355 4.996712 6.176273 4.080543 2.086462 26 C 4.699994 8.729853 12.400416 6.496670 7.835641 27 C 4.972602 8.056100 11.023125 4.851864 6.792775 28 C 6.075163 10.004698 13.501671 7.426157 8.880518 29 C 6.290226 9.420693 12.243308 6.033415 7.972311 30 C 6.757025 10.313887 13.429568 7.226249 8.940400 31 C 8.190683 11.712600 14.694415 8.464936 10.202079 32 H 2.790775 2.391086 6.066081 3.303853 4.043003 33 H 3.264334 3.868319 7.410930 2.535555 2.078893 34 H 3.211989 2.281859 6.429861 3.349661 2.061074 35 H 4.399565 4.973942 6.907460 2.505269 5.189728 36 H 4.821256 3.961871 5.431989 3.115272 5.133823 37 H 3.895974 4.682275 7.064011 3.834416 5.915790 38 H 5.156311 4.538018 6.324649 0.973336 2.546846 39 H 6.416625 4.489218 4.495010 2.347175 3.911299 40 H 6.950835 2.580445 2.607900 5.832192 4.985953 41 H 8.323852 5.190474 2.589805 4.773586 5.426083 42 H 5.672749 2.964950 5.832758 4.872205 2.128782 43 H 2.451894 6.815343 11.087138 6.078900 6.625127 44 H 7.961600 5.996132 6.595220 4.684071 3.127179 45 H 4.426049 8.702941 12.638349 6.986478 8.062663 46 H 4.902909 7.431991 10.096173 3.924499 6.124668 47 H 6.776856 10.866634 14.498446 8.465903 9.791749 48 H 7.116247 9.898826 12.362337 6.201737 8.290631 6 7 8 9 10 6 N 0.000000 7 N 5.224496 0.000000 8 N 7.048658 2.254053 0.000000 9 N 7.604719 10.947717 13.039278 0.000000 10 C 3.212450 2.970289 4.412054 10.363196 0.000000 11 C 2.487598 4.469447 5.834616 10.035476 1.555697 12 C 3.589019 2.427247 3.601515 10.446982 1.547699 13 C 4.647486 3.295355 4.151481 11.786812 1.531804 14 C 2.990224 5.402303 6.896301 10.048198 2.546317 15 C 1.295847 4.945249 6.475132 8.859203 2.534070 16 C 5.514236 4.082635 4.242161 12.900262 2.561820 17 C 5.450190 3.622377 4.528101 12.149760 2.550988 18 C 1.380518 6.095906 7.849731 6.853530 4.403961 19 C 6.839640 4.973446 4.702250 14.190311 3.854752 20 C 6.787288 4.591288 4.962973 13.500224 3.842112 21 C 6.100018 2.198839 1.322341 12.505738 3.526191 22 C 2.315473 6.489251 7.943247 7.753924 4.758669 23 C 7.361002 5.160381 5.023904 14.435658 4.321013 24 C 2.460011 6.871934 8.788191 5.378641 5.525291 25 C 6.531734 1.322062 1.355390 12.100488 4.072881 26 C 3.739969 8.065338 9.894012 4.822453 6.812975 27 C 2.839683 6.700525 8.798167 4.823950 5.587428 28 C 4.877637 8.957708 10.875258 3.500220 7.918380 29 C 4.224151 7.746818 9.885341 3.500733 6.887906 30 C 5.070021 8.814501 10.870602 2.586726 7.949921 31 C 6.473857 9.973769 12.055710 1.148864 9.279795 32 H 3.328300 4.934853 5.914406 10.930712 2.141122 33 H 3.032093 2.720170 4.205136 9.475396 2.159127 34 H 3.993385 3.302244 3.914638 11.053625 2.200476 35 H 2.747048 5.334996 7.092879 9.254613 2.808852 36 H 4.030007 5.490386 6.787593 11.008958 2.767838 37 H 3.213964 6.408798 7.849269 10.071821 3.494167 38 H 3.795919 2.055543 4.153857 9.727024 1.936690 39 H 5.212029 3.579970 4.910543 11.435445 2.723645 40 H 7.582679 5.776583 5.183241 15.040892 4.715456 41 H 7.523708 5.206621 5.608487 13.899921 4.717702 42 H 6.399139 3.226225 2.154565 13.061762 3.916058 43 H 3.358244 7.319063 8.669853 7.717994 5.769024 44 H 7.265427 2.101872 2.150597 12.350099 4.911222 45 H 4.093361 8.453560 10.123619 5.627299 7.097786 46 H 2.465457 5.940403 8.099649 5.644246 4.804569 47 H 5.843000 9.912431 11.767440 3.480500 8.899409 48 H 4.859203 7.898742 10.100486 3.480853 7.222874 11 12 13 14 15 11 C 0.000000 12 C 2.543505 0.000000 13 C 2.520985 2.530186 0.000000 14 C 1.530742 3.901707 3.061349 0.000000 15 C 1.507393 2.887815 3.860887 2.489332 0.000000 16 C 3.168048 3.064756 1.393497 3.845180 4.493252 17 C 3.547161 3.661396 1.395461 3.582313 4.887835 18 C 3.670640 4.421247 5.879391 4.268627 2.216297 19 C 4.441626 4.372752 2.449506 4.858513 5.828393 20 C 4.721667 4.816856 2.436655 4.642931 6.143764 21 C 4.798143 2.528261 3.431008 6.003416 5.392369 22 C 3.914209 4.501735 6.160255 4.777495 2.434862 23 C 5.056569 5.074919 2.789209 5.164616 6.511911 24 C 4.938921 5.568429 7.018306 5.309279 3.584806 25 C 5.598470 3.473287 4.011441 6.515584 6.179102 26 C 6.159455 6.711235 8.315167 6.569455 4.720777 27 C 5.221417 5.822818 7.023108 5.355649 4.125308 28 C 7.353682 7.850772 9.420027 7.641913 5.971370 29 C 6.584671 7.103791 8.296888 6.622461 5.511033 30 C 7.535346 8.021134 9.411382 7.664033 6.300485 31 C 8.918943 9.358912 10.719675 8.975411 7.720455 32 H 1.095122 2.808537 2.641949 2.159855 2.117421 33 H 2.859049 1.092782 3.454923 4.187253 2.640686 34 H 2.721585 1.089930 2.897597 4.204016 3.030339 35 H 2.159673 4.169303 3.512918 1.090448 2.735048 36 H 2.170106 4.239669 2.692344 1.092363 3.443184 37 H 2.162452 4.697539 4.010804 1.092029 2.723055 38 H 3.226753 2.447800 2.689069 3.764026 3.748095 39 H 3.732158 3.917079 2.133007 3.572976 4.906660 40 H 5.160345 5.044441 3.426019 5.651419 6.479051 41 H 5.602435 5.736502 3.423530 5.338368 6.998116 42 H 4.941736 2.861255 3.750657 6.230361 5.526644 43 H 4.949119 5.359246 7.156703 5.826511 3.494471 44 H 6.458154 4.456348 4.799078 7.242801 7.037109 45 H 6.335834 6.879751 8.581715 6.866990 4.840670 46 H 4.574573 5.216181 6.171870 4.608958 3.723492 47 H 8.291890 8.757857 10.407888 8.612696 6.867186 48 H 7.055509 7.542810 8.548487 6.960337 6.148430 16 17 18 19 20 16 C 0.000000 17 C 2.373094 0.000000 18 C 6.632808 6.767039 0.000000 19 C 1.383834 2.789407 7.990184 0.000000 20 C 2.755849 1.392027 8.106266 2.427811 0.000000 21 C 3.400494 4.186749 6.866071 4.128195 4.806616 22 C 6.649561 7.245625 1.368316 8.005057 8.519620 23 C 2.362504 2.386245 8.616391 1.386724 1.385422 24 C 7.909115 7.745039 1.475059 9.256487 9.116145 25 C 4.533686 4.157168 7.381229 5.131091 4.789961 26 C 9.123559 9.105390 2.508328 10.485309 10.472580 27 C 8.097231 7.514919 2.483840 9.393327 8.887075 28 C 10.319137 10.099209 3.779038 11.672289 11.477797 29 C 9.420367 8.685965 3.763265 10.698152 10.045507 30 C 10.451713 9.911657 4.266827 11.768622 11.284412 31 C 11.805454 11.137039 5.704673 13.106918 12.498448 32 H 2.765788 3.843583 4.315308 3.984770 4.808110 33 H 4.122901 4.470998 3.655142 5.449157 5.722697 34 H 2.942039 4.210581 4.675460 4.230253 5.210533 35 H 4.556249 3.776769 4.067081 5.573349 4.937211 36 H 3.387613 2.955385 5.333957 4.162760 3.801719 37 H 4.577965 4.587500 4.290588 5.535321 5.538876 38 H 3.964865 2.856953 4.913674 5.015746 4.170974 39 H 3.354535 1.083655 6.546241 3.873021 2.148845 40 H 2.153663 3.872017 8.654862 1.082655 3.413033 41 H 3.838870 2.167469 8.869516 3.400131 1.083191 42 H 3.332394 4.693480 7.090925 3.994733 5.204577 43 H 7.564779 8.280496 2.213368 8.911710 9.542867 44 H 5.408306 4.677201 8.122318 5.878186 5.193508 45 H 9.246964 9.497229 2.735773 10.612177 10.839376 46 H 7.328312 6.549720 2.671907 8.579328 7.910689 47 H 11.255274 11.132668 4.655710 12.617443 12.510030 48 H 9.759899 8.769985 4.633407 10.981891 10.094521 21 22 23 24 25 21 C 0.000000 22 C 6.832404 0.000000 23 C 4.757260 8.824132 0.000000 24 C 7.930348 2.537218 9.767503 0.000000 25 C 2.090773 7.697399 5.220399 8.159085 0.000000 26 C 9.009954 3.023561 11.071076 1.401222 9.319411 27 C 8.100164 3.767083 9.712648 1.400753 7.981707 28 C 10.086368 4.405495 12.173366 2.421825 10.193404 29 C 9.280169 4.948573 10.947142 2.421689 8.982068 30 C 10.207815 5.204281 12.116883 2.791915 10.039459 31 C 11.469941 6.618001 13.393633 4.229777 11.158061 32 H 4.770961 4.231467 4.836398 5.696882 5.925644 33 H 3.246700 3.812818 6.102500 4.687190 3.888013 34 H 2.643429 4.438484 5.189031 5.966553 4.134338 35 H 6.320262 4.867134 5.699718 4.857049 6.509529 36 H 5.985523 5.799219 4.305837 6.371735 6.460723 37 H 6.875945 4.680667 5.931812 5.329420 7.535702 38 H 3.771197 5.617477 5.061817 5.617773 3.252446 39 H 4.682320 7.215347 3.372761 7.352994 4.242749 40 H 4.579551 8.521595 2.162816 9.985078 5.828721 41 H 5.644060 9.387497 2.141177 9.780993 5.305461 42 H 1.081179 6.856314 4.881060 8.269496 3.151687 43 H 7.551365 1.079868 9.794404 2.942204 8.482436 44 H 3.134986 8.547127 5.754529 8.771547 1.080450 45 H 9.151588 2.727631 11.316373 2.161794 9.682740 46 H 7.458678 4.030317 8.801414 2.146221 7.225326 47 H 10.958780 5.069793 13.168215 3.406366 11.127545 48 H 9.612433 5.890926 11.099001 3.406492 9.090126 26 27 28 29 30 26 C 0.000000 27 C 2.416411 0.000000 28 C 1.385711 2.791318 0.000000 29 C 2.790475 1.386779 2.428159 0.000000 30 C 2.407528 2.408028 1.400185 1.399141 0.000000 31 C 3.721543 3.722676 2.455469 2.455475 1.437862 32 H 6.806845 6.149378 8.076192 7.528334 8.390595 33 H 5.784213 4.969426 6.883755 6.212810 7.067233 34 H 6.995085 6.436413 8.227633 7.757183 8.562646 35 H 6.180330 4.650034 7.119004 5.833305 6.969517 36 H 7.650735 6.339378 8.706300 7.574214 8.672124 37 H 6.464814 5.525597 7.556362 6.766264 7.686871 38 H 6.954047 5.263875 7.816228 6.352714 7.553872 39 H 8.743267 6.943784 9.629114 8.022854 9.308523 40 H 11.155728 10.228658 12.391120 11.560356 12.575748 41 H 11.162038 9.421437 12.093543 10.500835 11.792494 42 H 9.279804 8.600263 10.435978 9.835176 10.687481 43 H 2.916808 4.305221 4.248100 5.303668 5.278749 44 H 9.938173 8.450568 10.711207 9.341904 10.437635 45 H 1.084564 3.403864 2.134044 3.874916 3.386272 46 H 3.394089 1.083582 3.874814 2.149071 3.394971 47 H 2.149453 3.875393 1.084111 3.408714 2.156473 48 H 3.874652 2.150666 3.408607 1.084207 2.155029 31 32 33 34 35 31 C 0.000000 32 H 9.799513 0.000000 33 H 8.392708 3.331311 0.000000 34 H 9.941235 2.564299 1.782798 0.000000 35 H 8.217608 3.061714 4.263530 4.697387 0.000000 36 H 9.955780 2.504196 4.745642 4.523753 1.777708 37 H 8.998780 2.488938 4.907904 4.832406 1.774794 38 H 8.734005 4.038597 2.563249 3.505329 3.447289 39 H 10.465189 4.296874 4.512924 4.670429 3.443698 40 H 13.940550 4.520521 6.127614 4.696690 6.460207 41 H 12.942413 5.781963 6.577557 6.218175 5.488120 42 H 11.996393 4.679153 3.638099 2.535575 6.706026 43 H 6.620872 5.167919 4.627750 5.200137 5.929770 44 H 11.468037 6.865835 4.777380 5.186087 7.123819 45 H 4.587345 6.828840 5.986814 6.997398 6.638995 46 H 4.601623 5.586750 4.469135 5.938393 3.804314 47 H 2.673525 8.952821 7.777316 9.066895 8.135509 48 H 2.673042 8.063695 6.700718 8.298845 6.059131 36 37 38 39 40 36 H 0.000000 37 H 1.774222 0.000000 38 H 3.960379 4.799221 0.000000 39 H 3.087007 4.627448 2.395582 0.000000 40 H 4.983945 6.205747 5.991036 4.955610 0.000000 41 H 4.457031 6.227316 4.731000 2.502844 4.297048 42 H 6.206783 6.992302 4.582012 5.346428 4.208854 43 H 6.843952 5.658330 6.595274 8.270159 9.362036 44 H 7.147139 8.296803 3.770036 4.604765 6.604355 45 H 7.954297 6.669232 7.473196 9.247286 11.194745 46 H 5.518262 4.929844 4.345986 5.921988 9.466216 47 H 9.688729 8.464706 8.849467 10.688700 13.299196 48 H 7.826433 7.186296 6.447192 8.001623 11.900658 41 42 43 44 45 41 H 0.000000 42 H 6.128088 0.000000 43 H 10.429640 7.506875 0.000000 44 H 5.509701 4.167954 9.335352 0.000000 45 H 11.600512 9.299762 2.266486 10.380649 0.000000 46 H 8.399256 8.025372 4.774188 7.663131 4.294822 47 H 13.146824 11.261860 4.704460 11.655506 2.461874 48 H 10.445169 10.257629 6.323811 9.335867 4.959059 46 47 48 46 H 0.000000 47 H 4.958906 0.000000 48 H 2.485695 4.301025 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2894229 0.0617786 0.0598762 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3108.2775036773 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : TetraHydroFuran, Eps= 7.425700 Eps(inf)= 1.974025 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-44069.chk" B after Tr= -0.000429 -0.000143 0.000224 Rot= 1.000000 0.000005 0.000012 0.000010 Ang= 0.00 deg. ExpMin= 1.17D-01 ExpMax= 2.19D+04 ExpMxC= 3.30D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 1009 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 1009 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= 41381388. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 3125. Iteration 1 A*A^-1 deviation from orthogonality is 2.44D-15 for 3683 242. Iteration 1 A^-1*A deviation from unit magnitude is 4.00D-15 for 3125. Iteration 1 A^-1*A deviation from orthogonality is 1.89D-15 for 3380 455. Error on total polarization charges = 0.00945 SCF Done: E(RM062X) = -1794.87981435 A.U. after 10 cycles NFock= 10 Conv=0.79D-08 -V/T= 2.0070 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000019647 -0.000012818 -0.000005942 2 9 -0.000000147 -0.000003232 -0.000000679 3 9 -0.000001938 0.000001141 -0.000000160 4 8 0.000001517 0.000003723 0.000000538 5 7 0.000008571 0.000009414 0.000014441 6 7 -0.000001577 -0.000003867 0.000004246 7 7 -0.000003132 -0.000001361 0.000003078 8 7 -0.000001566 -0.000000459 0.000003489 9 7 0.020417078 0.005863553 -0.009556232 10 6 0.000003294 -0.000003676 -0.000003490 11 6 0.000002909 -0.000001305 -0.000001658 12 6 0.000001300 -0.000007978 -0.000002370 13 6 -0.000002489 0.000011262 0.000005180 14 6 0.000003318 0.000001113 -0.000001291 15 6 -0.000013454 -0.000010480 0.000017621 16 6 -0.000000008 0.000002976 0.000000851 17 6 0.000001024 -0.000006086 -0.000000518 18 6 -0.000005776 -0.000009556 0.000021867 19 6 -0.000000351 -0.000000658 -0.000000196 20 6 -0.000000963 0.000001932 0.000000640 21 6 -0.000003316 -0.000007581 -0.000002114 22 6 0.000004286 0.000012991 -0.000015681 23 6 0.000001389 0.000000767 0.000000382 24 6 0.000056406 0.000016629 -0.000028215 25 6 -0.000001382 -0.000000365 0.000004540 26 6 -0.000093535 -0.000023313 -0.000001629 27 6 -0.000059783 -0.000017682 0.000067956 28 6 0.000007039 0.000079065 -0.000239178 29 6 0.000211582 -0.000013375 0.000138552 30 6 -0.000510724 -0.000144658 0.000234046 31 6 -0.019979319 -0.005733083 0.009349754 32 1 -0.000008728 0.000001168 -0.000007881 33 1 -0.000000588 0.000000006 -0.000000689 34 1 0.000004630 -0.000003691 0.000001364 35 1 -0.000002144 0.000003070 -0.000003143 36 1 -0.000001017 -0.000001294 -0.000002013 37 1 0.000002585 0.000001476 -0.000003958 38 1 -0.000004686 -0.000001212 -0.000001571 39 1 -0.000000337 0.000003556 0.000001030 40 1 0.000000143 -0.000001261 -0.000000194 41 1 -0.000000631 0.000002902 0.000000570 42 1 0.000001955 -0.000001288 0.000004500 43 1 0.000000178 -0.000002474 -0.000004768 44 1 -0.000000490 0.000001110 0.000005838 45 1 -0.000010222 -0.000007797 0.000003310 46 1 -0.000007791 -0.000001251 0.000004975 47 1 0.000005905 -0.000001323 0.000001038 48 1 0.000000630 0.000005270 -0.000006237 ------------------------------------------------------------------- Cartesian Forces: Max 0.020417078 RMS 0.002716346 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.023292334 RMS 0.001445004 Search for a local minimum. Step number 208 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 63 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Use linear search instead of GDIIS. Skip linear search -- no minimum in search direction. Steepest descent instead of Quadratic search. Steepest descent step scaled to max of 0.05000. Iteration 1 RMS(Cart)= 0.00313731 RMS(Int)= 0.00000013 Iteration 2 RMS(Cart)= 0.00000036 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29787 -0.00001 0.00000 -0.00002 -0.00002 3.29785 R2 3.24211 0.00002 0.00000 0.00005 0.00005 3.24216 R3 2.55464 -0.00000 0.00000 -0.00000 -0.00000 2.55464 R4 2.53213 0.00000 0.00000 0.00000 0.00000 2.53214 R5 2.65868 0.00000 0.00000 0.00000 0.00000 2.65869 R6 1.83934 -0.00000 0.00000 -0.00000 -0.00000 1.83934 R7 2.54914 -0.00000 0.00000 -0.00000 -0.00000 2.54914 R8 2.74124 0.00000 0.00000 0.00001 0.00001 2.74125 R9 2.53556 -0.00000 0.00000 -0.00000 -0.00000 2.53556 R10 2.44880 0.00001 0.00000 0.00003 0.00003 2.44882 R11 2.60880 0.00001 0.00000 0.00002 0.00002 2.60882 R12 2.49833 0.00000 0.00000 0.00000 0.00000 2.49834 R13 2.49886 0.00000 0.00000 0.00000 0.00000 2.49886 R14 2.56132 -0.00000 0.00000 -0.00000 -0.00000 2.56131 R15 2.17104 0.02329 0.00000 0.05000 0.05000 2.22104 R16 2.93984 0.00000 0.00000 0.00000 0.00000 2.93984 R17 2.92473 -0.00000 0.00000 -0.00000 -0.00000 2.92473 R18 2.89469 0.00000 0.00000 0.00000 0.00000 2.89469 R19 2.89268 -0.00000 0.00000 -0.00000 -0.00000 2.89268 R20 2.84856 0.00000 0.00000 0.00001 0.00001 2.84857 R21 2.06948 0.00000 0.00000 0.00000 0.00000 2.06948 R22 2.06506 -0.00000 0.00000 -0.00000 -0.00000 2.06506 R23 2.05967 -0.00000 0.00000 -0.00000 -0.00000 2.05967 R24 2.63333 0.00000 0.00000 0.00000 0.00000 2.63333 R25 2.63704 -0.00000 0.00000 -0.00000 -0.00000 2.63704 R26 2.06065 -0.00000 0.00000 -0.00000 -0.00000 2.06065 R27 2.06427 0.00000 0.00000 0.00000 0.00000 2.06427 R28 2.06364 0.00000 0.00000 0.00000 0.00000 2.06364 R29 2.61507 0.00000 0.00000 0.00000 0.00000 2.61507 R30 2.63055 0.00000 0.00000 0.00000 0.00000 2.63055 R31 2.04781 0.00000 0.00000 0.00000 0.00000 2.04781 R32 2.58574 -0.00001 0.00000 -0.00002 -0.00002 2.58573 R33 2.78746 0.00004 0.00000 0.00009 0.00009 2.78755 R34 2.62053 -0.00000 0.00000 -0.00000 -0.00000 2.62053 R35 2.04592 0.00000 0.00000 0.00000 0.00000 2.04592 R36 2.61807 -0.00000 0.00000 -0.00000 -0.00000 2.61807 R37 2.04693 0.00000 0.00000 0.00000 0.00000 2.04693 R38 2.04313 -0.00000 0.00000 -0.00000 -0.00000 2.04313 R39 2.04065 -0.00000 0.00000 -0.00001 -0.00001 2.04065 R40 2.64793 -0.00007 0.00000 -0.00015 -0.00015 2.64777 R41 2.64704 -0.00007 0.00000 -0.00015 -0.00015 2.64689 R42 2.04175 0.00000 0.00000 0.00000 0.00000 2.04175 R43 2.61861 0.00009 0.00000 0.00019 0.00019 2.61880 R44 2.04953 0.00001 0.00000 0.00002 0.00002 2.04954 R45 2.62063 0.00009 0.00000 0.00019 0.00019 2.62082 R46 2.04767 0.00000 0.00000 0.00001 0.00001 2.04768 R47 2.64597 -0.00017 0.00000 -0.00037 -0.00037 2.64560 R48 2.04867 0.00001 0.00000 0.00001 0.00001 2.04869 R49 2.64399 -0.00018 0.00000 -0.00038 -0.00038 2.64362 R50 2.04885 0.00001 0.00000 0.00001 0.00001 2.04887 R51 2.71717 0.00050 0.00000 0.00107 0.00107 2.71824 A1 1.56070 -0.00000 0.00000 -0.00001 -0.00001 1.56069 A2 1.87638 -0.00000 0.00000 -0.00000 -0.00000 1.87638 A3 2.09759 0.00000 0.00000 0.00000 0.00000 2.09760 A4 1.91306 -0.00000 0.00000 -0.00000 -0.00000 1.91305 A5 2.26402 -0.00000 0.00000 -0.00000 -0.00000 2.26402 A6 1.95074 0.00001 0.00000 0.00003 0.00003 1.95077 A7 1.79293 0.00000 0.00000 0.00000 0.00000 1.79294 A8 1.79177 -0.00000 0.00000 -0.00000 -0.00000 1.79177 A9 1.87142 0.00000 0.00000 0.00000 0.00000 1.87142 A10 1.90143 0.00000 0.00000 0.00000 0.00000 1.90143 A11 1.92967 -0.00000 0.00000 -0.00000 -0.00000 1.92967 A12 1.92138 -0.00000 0.00000 -0.00000 -0.00000 1.92137 A13 1.91065 0.00000 0.00000 0.00000 0.00000 1.91065 A14 1.92848 0.00000 0.00000 0.00000 0.00000 1.92848 A15 1.94036 -0.00000 0.00000 -0.00000 -0.00000 1.94036 A16 1.94837 0.00000 0.00000 0.00000 0.00000 1.94837 A17 1.85791 -0.00000 0.00000 -0.00000 -0.00000 1.85791 A18 1.92055 0.00000 0.00000 0.00000 0.00000 1.92055 A19 1.91220 -0.00000 0.00000 -0.00000 -0.00000 1.91220 A20 1.88232 -0.00000 0.00000 -0.00000 -0.00000 1.88231 A21 1.92777 0.00000 0.00000 0.00000 0.00000 1.92777 A22 1.89947 0.00000 0.00000 0.00000 0.00000 1.89947 A23 1.87787 -0.00000 0.00000 -0.00000 -0.00000 1.87787 A24 1.89336 -0.00000 0.00000 -0.00000 -0.00000 1.89336 A25 1.95315 -0.00000 0.00000 -0.00000 -0.00000 1.95315 A26 1.91162 -0.00000 0.00000 -0.00000 -0.00000 1.91162 A27 2.13272 0.00000 0.00000 0.00000 0.00000 2.13273 A28 2.11511 -0.00000 0.00000 -0.00000 -0.00000 2.11511 A29 2.03535 -0.00000 0.00000 -0.00000 -0.00000 2.03535 A30 1.91672 -0.00000 0.00000 -0.00000 -0.00000 1.91672 A31 1.92915 0.00000 0.00000 0.00000 0.00000 1.92915 A32 1.91892 -0.00000 0.00000 -0.00000 -0.00000 1.91892 A33 1.90343 -0.00000 0.00000 -0.00000 -0.00000 1.90343 A34 1.89926 0.00000 0.00000 0.00000 0.00000 1.89927 A35 1.89592 -0.00000 0.00000 -0.00000 -0.00000 1.89592 A36 1.98866 -0.00000 0.00000 -0.00001 -0.00001 1.98865 A37 2.11414 -0.00000 0.00000 -0.00000 -0.00000 2.11414 A38 2.18038 0.00000 0.00000 0.00001 0.00001 2.18039 A39 2.07459 0.00000 0.00000 0.00000 0.00000 2.07459 A40 2.04854 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Maximum Force 0.023292 0.000002 NO RMS Force 0.001445 0.000001 NO Maximum Displacement 0.044400 0.000006 NO RMS Displacement 0.003137 0.000004 NO Predicted change in Energy=-7.323905D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.754080 -1.552079 2.612972 2 9 0 -3.555584 -0.921994 1.741370 3 9 0 -6.939722 -0.985486 -1.489335 4 8 0 -0.784253 0.306067 -1.223005 5 7 0 -2.201617 2.003523 0.785900 6 7 0 1.568143 -1.038986 0.239314 7 7 0 -1.992259 2.742963 -0.322727 8 7 0 -3.826906 3.466182 0.768959 9 7 0 8.709660 0.785328 -1.738391 10 6 0 -1.506717 -0.180219 -0.118023 11 6 0 -0.868120 -1.539502 0.287857 12 6 0 -1.386142 0.832411 1.046199 13 6 0 -2.976764 -0.397450 -0.489776 14 6 0 -0.781092 -2.489008 -0.909656 15 6 0 0.497205 -1.351761 0.898498 16 6 0 -3.935024 -0.762848 0.453653 17 6 0 -3.421136 -0.238441 -1.803001 18 6 0 2.667091 -0.933480 1.068196 19 6 0 -5.270607 -0.966502 0.154081 20 6 0 -4.753050 -0.433855 -2.157344 21 6 0 -3.304502 2.437410 1.414954 22 6 0 2.412775 -1.173921 2.390987 23 6 0 -5.653021 -0.794587 -1.167739 24 6 0 3.971898 -0.574737 0.481061 25 6 0 -2.990666 3.608893 -0.288120 26 6 0 5.155141 -0.657529 1.226904 27 6 0 4.032643 -0.141785 -0.849636 28 6 0 6.372043 -0.307802 0.663600 29 6 0 5.245363 0.208890 -1.423891 30 6 0 6.418489 0.127701 -0.666119 31 6 0 7.679332 0.489620 -1.256348 32 1 0 -1.521191 -1.972872 1.052697 33 1 0 -0.341325 1.141556 1.129609 34 1 0 -1.716260 0.404869 1.992866 35 1 0 -0.119967 -2.068202 -1.667885 36 1 0 -1.769909 -2.646587 -1.346313 37 1 0 -0.382458 -3.454550 -0.591301 38 1 0 -1.022438 1.242600 -1.339426 39 1 0 -2.695295 0.037184 -2.558974 40 1 0 -5.980943 -1.245769 0.921919 41 1 0 -5.095262 -0.311422 -3.177737 42 1 0 -3.673247 1.982753 2.323945 43 1 0 3.091450 -1.142947 3.230360 44 1 0 -3.111933 4.367101 -1.048243 45 1 0 5.131953 -1.008831 2.252743 46 1 0 3.115996 -0.082266 -1.424417 47 1 0 7.285941 -0.374947 1.242904 48 1 0 5.289808 0.546128 -2.453364 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.441836 0.000000 3 F 8.737536 4.679088 0.000000 4 O 4.531434 4.239803 6.295143 0.000000 5 N 4.971583 3.362262 6.046528 2.987638 0.000000 6 N 2.561291 5.340640 8.681869 3.079174 4.875111 7 N 5.882864 4.487360 6.303943 2.865004 1.348946 8 N 7.040508 4.502809 5.882759 4.817882 2.186601 9 N 9.364244 12.863122 15.751221 9.519963 11.265523 10 C 3.801518 2.864512 5.660961 1.406917 2.463472 11 C 2.835111 3.117127 6.350566 2.386600 3.818283 12 C 3.566668 2.875357 6.369923 2.405951 1.450606 13 C 4.987927 2.363935 4.129156 2.416540 2.827168 14 C 3.955186 4.145030 6.365951 2.812586 5.007558 15 C 1.745145 4.161758 7.819449 2.981829 4.307464 16 C 5.222379 1.351857 3.585104 3.725738 3.281448 17 C 6.217627 3.612186 3.610666 2.754276 3.635388 18 C 2.535470 6.258992 9.941555 4.324101 5.692977 19 C 6.533444 2.337257 2.342460 4.862424 4.317285 20 C 7.371215 4.107575 2.352035 4.143889 4.594922 21 C 5.815785 3.384551 5.776325 4.225294 1.341761 22 C 1.715677 6.008892 10.127270 5.047008 5.827955 23 C 7.477868 3.588647 1.339949 4.991933 4.853691 24 C 3.981783 7.640155 11.095703 5.128414 6.697212 25 C 7.005361 4.996689 6.176266 4.080555 2.086464 26 C 4.700078 8.729911 12.400451 6.496689 7.835660 27 C 4.972681 8.056254 11.023332 4.852058 6.792888 28 C 6.075342 10.004829 13.501757 7.426216 8.880587 29 C 6.290380 9.420958 12.243655 6.033744 7.972540 30 C 6.757190 10.314068 13.429768 7.226440 8.940542 31 C 8.191415 11.713339 14.695133 8.465641 10.202736 32 H 2.790767 2.391102 6.066080 3.303855 4.043003 33 H 3.264345 3.868327 7.410939 2.535552 2.078896 34 H 3.211971 2.281871 6.429881 3.349661 2.061075 35 H 4.399555 4.973960 6.907475 2.505263 5.189728 36 H 4.821245 3.961899 5.432005 3.115266 5.133832 37 H 3.895957 4.682299 7.064025 3.834413 5.915791 38 H 5.156325 4.538017 6.324641 0.973335 2.546856 39 H 6.416617 4.489218 4.495012 2.347167 3.911317 40 H 6.950828 2.580444 2.607901 5.832193 4.985951 41 H 8.323842 5.190474 2.589806 4.773580 5.426102 42 H 5.672724 2.964928 5.832786 4.872209 2.128781 43 H 2.451909 6.815349 11.087142 6.078913 6.625120 44 H 7.961610 5.996107 6.595204 4.684084 3.127180 45 H 4.426133 8.703008 12.638395 6.986507 8.062701 46 H 4.903009 7.432182 10.096409 3.924705 6.124788 47 H 6.777015 10.866757 14.498529 8.465962 9.791819 48 H 7.116394 9.899098 12.362710 6.202067 8.290856 6 7 8 9 10 6 N 0.000000 7 N 5.224509 0.000000 8 N 7.048660 2.254052 0.000000 9 N 7.631560 10.971212 13.062896 0.000000 10 C 3.212466 2.970294 4.412058 10.389044 0.000000 11 C 2.487619 4.469453 5.834616 10.062027 1.555697 12 C 3.589009 2.427251 3.601519 10.472888 1.547698 13 C 4.647507 3.295354 4.151483 11.812303 1.531805 14 C 2.990250 5.402308 6.896305 10.073849 2.546315 15 C 1.295862 4.945259 6.475129 8.886211 2.534074 16 C 5.514258 4.082624 4.242147 12.926328 2.561825 17 C 5.450213 3.622385 4.528119 12.174090 2.550988 18 C 1.380530 6.095936 7.849749 6.880688 4.403997 19 C 6.839665 4.973434 4.702237 14.216125 3.854756 20 C 6.787313 4.591292 4.962991 13.524292 3.842113 21 C 6.100010 2.198836 1.322342 12.530485 3.526192 22 C 2.315449 6.489263 7.943245 7.780821 4.758675 23 C 7.361028 5.160377 5.023908 14.460580 4.321017 24 C 2.460084 6.872000 8.788246 5.405749 5.525376 25 C 6.531746 1.322062 1.355389 12.123260 4.072886 26 C 3.739973 8.065359 9.894032 4.848651 6.813002 27 C 2.839815 6.700661 8.798283 4.850145 5.587598 28 C 4.877715 8.957765 10.875321 3.525471 7.918464 29 C 4.224381 7.747081 9.885575 3.525982 6.888199 30 C 5.070190 8.814658 10.870742 2.613753 7.950102 31 C 6.474587 9.974411 12.056339 1.175323 9.280515 32 H 3.328320 4.934855 5.914401 10.957561 2.141121 33 H 3.032071 2.720178 4.205143 9.501192 2.159124 34 H 3.993365 3.302246 3.914641 11.080019 2.200475 35 H 2.747073 5.335001 7.092884 9.279543 2.808848 36 H 4.030035 5.490394 6.787603 11.034180 2.767840 37 H 3.213987 6.408803 7.849271 10.097474 3.494165 38 H 3.795941 2.055558 4.153871 9.751000 1.936689 39 H 5.212050 3.579987 4.910572 11.458886 2.723642 40 H 7.582704 5.776567 5.183218 15.067063 4.715461 41 H 7.523733 5.206629 5.608514 13.923019 4.717703 42 H 6.399122 3.226222 2.154566 13.087123 3.916057 43 H 3.358218 7.319073 8.669846 7.744095 5.769026 44 H 7.265445 2.101872 2.150596 12.371558 4.911227 45 H 4.093354 8.453603 10.123661 5.652268 7.097822 46 H 2.465596 5.940531 8.099770 5.669248 4.804762 47 H 5.843061 9.912495 11.767509 3.501618 8.899487 48 H 4.859414 7.899000 10.100721 3.501969 7.223168 11 12 13 14 15 11 C 0.000000 12 C 2.543501 0.000000 13 C 2.520987 2.530189 0.000000 14 C 1.530742 3.901702 3.061354 0.000000 15 C 1.507396 2.887805 3.860891 2.489336 0.000000 16 C 3.168056 3.064761 1.393498 3.845195 4.493257 17 C 3.547158 3.661402 1.395460 3.582311 4.887839 18 C 3.670682 4.421261 5.879430 4.268668 2.216339 19 C 4.441634 4.372759 2.449507 4.858529 5.828399 20 C 4.721666 4.816864 2.436657 4.642933 6.143769 21 C 4.798138 2.528262 3.431012 6.003416 5.392358 22 C 3.914215 4.501732 6.160262 4.777497 2.434863 23 C 5.056573 5.074928 2.789212 5.164626 6.511917 24 C 4.939016 5.568487 7.018395 5.309373 3.584901 25 C 5.598474 3.473292 4.011439 6.515590 6.179110 26 C 6.159493 6.711256 8.315197 6.569479 4.720823 27 C 5.221588 5.822928 7.023294 5.355848 4.125450 28 C 7.353790 7.850854 9.420112 7.641997 5.971494 29 C 6.584954 7.104012 8.297204 6.622782 5.511272 30 C 7.535536 8.021279 9.411571 7.664231 6.300670 31 C 8.919688 9.359597 10.720397 8.976145 7.721204 32 H 1.095122 2.808538 2.641944 2.159855 2.117423 33 H 2.859044 1.092782 3.454923 4.187242 2.640677 34 H 2.721576 1.089930 2.897603 4.204010 3.030316 35 H 2.159672 4.169293 3.512925 1.090448 2.735053 36 H 2.170108 4.239672 2.692354 1.092365 3.443190 37 H 2.162451 4.697533 4.010809 1.092030 2.723055 38 H 3.226756 2.447804 2.689063 3.764021 3.748110 39 H 3.732151 3.917084 2.133006 3.572964 4.906663 40 H 5.160355 5.044449 3.426020 5.651439 6.479057 41 H 5.602432 5.736511 3.423532 5.338365 6.998121 42 H 4.941728 2.861253 3.750664 6.230360 5.526622 43 H 4.949119 5.359238 7.156704 5.826508 3.494466 44 H 6.458159 4.456353 4.799074 7.242808 7.037120 45 H 6.335872 6.879788 8.581754 6.867007 4.840710 46 H 4.574778 5.216304 6.172084 4.609195 3.723657 47 H 8.291985 8.757935 10.407968 8.612768 6.867293 48 H 7.055794 7.543025 8.548815 6.960669 6.148659 16 17 18 19 20 16 C 0.000000 17 C 2.373093 0.000000 18 C 6.632850 6.767078 0.000000 19 C 1.383835 2.789406 7.990228 0.000000 20 C 2.755849 1.392027 8.106307 2.427810 0.000000 21 C 3.400487 4.186767 6.866080 4.128194 4.806638 22 C 6.649571 7.245631 1.368307 8.005069 8.519627 23 C 2.362505 2.386246 8.616435 1.386724 1.385422 24 C 7.909208 7.745127 1.475109 9.256582 9.116235 25 C 4.533669 4.157180 7.381257 5.131073 4.789969 26 C 9.123602 9.105409 2.508332 10.485353 10.472602 27 C 8.097408 7.515123 2.483866 9.393512 8.887283 28 C 10.319243 10.099271 3.779132 11.672394 11.477861 29 C 9.420666 8.686312 3.763375 10.698465 10.045861 30 C 10.451900 9.911850 4.266959 11.768813 11.284608 31 C 11.806187 11.137741 5.705373 13.107651 12.499148 32 H 2.765791 3.843573 4.315354 3.984772 4.808102 33 H 4.122906 4.470999 3.655148 5.449164 5.722700 34 H 2.942050 4.210589 4.675463 4.230269 5.210547 35 H 4.556263 3.776770 4.067115 5.573365 4.937217 36 H 3.387635 2.955381 5.334000 4.162782 3.801721 37 H 4.577981 4.587497 4.290626 5.535339 5.538876 38 H 3.964860 2.856945 4.913714 5.015739 4.170966 39 H 3.354534 1.083655 6.546276 3.873020 2.148846 40 H 2.153664 3.872017 8.654906 1.082655 3.413032 41 H 3.838871 2.167470 8.869556 3.400131 1.083191 42 H 3.332394 4.693500 7.090924 3.994743 5.204605 43 H 7.564782 8.280497 2.213349 8.911713 9.542869 44 H 5.408286 4.677210 8.122351 5.878162 5.193511 45 H 9.247017 9.497257 2.735759 10.612230 10.839407 46 H 7.328521 6.549947 2.671927 8.579547 7.910921 47 H 11.255374 11.132729 4.655777 12.617542 12.510094 48 H 9.760210 8.770352 4.633494 10.982222 10.094899 21 22 23 24 25 21 C 0.000000 22 C 6.832394 0.000000 23 C 4.757273 8.824142 0.000000 24 C 7.930397 2.537263 9.767597 0.000000 25 C 2.090772 7.697408 5.220392 8.159148 0.000000 26 C 9.009970 3.023627 11.071109 1.401141 9.319432 27 C 8.100267 3.767083 9.712849 1.400675 7.981839 28 C 10.086439 4.405659 12.173451 2.421831 10.193458 29 C 9.280384 4.948637 10.947481 2.421698 8.982325 30 C 10.207947 5.204407 12.117078 2.791996 10.039611 31 C 11.470587 6.618689 13.394352 4.230426 11.158682 32 H 4.770955 4.231481 4.836394 5.696980 5.925643 33 H 3.246703 3.812817 6.102506 4.687235 3.888022 34 H 2.643429 4.438469 5.189047 5.966601 4.134341 35 H 6.320261 4.867131 5.699730 4.857136 6.509537 36 H 5.985532 5.799224 4.305851 6.371829 6.460731 37 H 6.875943 4.680666 5.931822 5.329513 7.535707 38 H 3.771206 5.617494 5.061809 5.617854 3.252461 39 H 4.682342 7.215349 3.372761 7.353076 4.242774 40 H 4.579544 8.521608 2.162815 9.985173 5.828695 41 H 5.644087 9.387503 2.141176 9.781081 5.305476 42 H 1.081179 6.856293 4.881084 8.269536 3.151686 43 H 7.551348 1.079865 9.794407 2.942227 8.482442 44 H 3.134985 8.547141 5.754514 8.771613 1.080450 45 H 9.151625 2.727691 11.316416 2.161717 9.682784 46 H 7.458793 4.030327 8.801644 2.146146 7.225451 47 H 10.958852 5.069931 13.168296 3.406346 11.127608 48 H 9.612649 5.890978 11.099363 3.406475 9.090384 26 27 28 29 30 26 C 0.000000 27 C 2.416197 0.000000 28 C 1.385811 2.791099 0.000000 29 C 2.790257 1.386878 2.427755 0.000000 30 C 2.407523 2.408020 1.399990 1.398941 0.000000 31 C 3.722100 3.723228 2.455827 2.455827 1.438430 32 H 6.806899 6.149539 8.076323 7.528600 8.390784 33 H 5.784229 4.969504 6.883829 6.212995 7.067363 34 H 6.995108 6.436500 8.227726 7.757372 8.562777 35 H 6.180337 4.650246 7.119060 5.833647 6.969715 36 H 7.650758 6.339585 8.706379 7.574549 8.672323 37 H 6.464843 5.525782 7.556459 6.766562 7.687067 38 H 6.954065 5.264054 7.816278 6.353032 7.554054 39 H 8.743274 6.943992 9.629154 8.023213 9.308714 40 H 11.155778 10.228836 12.391237 11.560657 12.575937 41 H 11.162052 9.421650 12.093592 10.501201 11.792689 42 H 9.279818 8.600350 10.436055 9.835368 10.687602 43 H 2.916897 4.305176 4.248295 5.303664 5.278852 44 H 9.938194 8.450708 10.711252 9.342174 10.437791 45 H 1.084572 3.403675 2.134160 3.874705 3.386241 46 H 3.393897 1.083586 3.874599 2.149180 3.394932 47 H 2.149516 3.875181 1.084118 3.408316 2.156268 48 H 3.874441 2.150728 3.408209 1.084214 2.154819 31 32 33 34 35 31 C 0.000000 32 H 9.800264 0.000000 33 H 8.393375 3.331315 0.000000 34 H 9.941917 2.564298 1.782797 0.000000 35 H 8.218326 3.061713 4.263511 4.697375 0.000000 36 H 9.956507 2.504197 4.745638 4.523758 1.777708 37 H 8.999512 2.488938 4.907893 4.832397 1.774795 38 H 8.734682 4.038597 2.563252 3.505332 3.447281 39 H 10.465869 4.296861 4.512922 4.670434 3.443690 40 H 13.941288 4.520527 6.127622 4.696707 6.460226 41 H 12.943093 5.781952 6.577561 6.218189 5.488122 42 H 11.997041 4.679143 3.638098 2.535573 6.706023 43 H 6.621517 5.167925 4.627748 5.200116 5.929765 44 H 11.468634 6.865833 4.777389 5.186090 7.123829 45 H 4.587833 6.828896 5.986849 6.997436 6.638995 46 H 4.602101 5.586948 4.469212 5.938503 3.804559 47 H 2.673666 8.952939 7.777390 9.066982 8.135556 48 H 2.673174 8.063965 6.700888 8.299030 6.059486 36 37 38 39 40 36 H 0.000000 37 H 1.774223 0.000000 38 H 3.960371 4.799217 0.000000 39 H 3.086991 4.627435 2.395575 0.000000 40 H 4.983972 6.205770 5.991029 4.955610 0.000000 41 H 4.457026 6.227313 4.730991 2.502845 4.297047 42 H 6.206793 6.992297 4.582019 5.346450 4.208858 43 H 6.843952 5.658325 6.595291 8.270159 9.362039 44 H 7.147146 8.296810 3.770051 4.604789 6.604322 45 H 7.954316 6.669247 7.473229 9.247302 11.194806 46 H 5.518506 4.930067 4.346163 5.922212 9.466431 47 H 9.688798 8.464786 8.849522 10.688742 13.299307 48 H 7.826787 7.186606 6.447510 8.002003 11.900977 41 42 43 44 45 41 H 0.000000 42 H 6.128121 0.000000 43 H 10.429641 7.506845 0.000000 44 H 5.509712 4.167954 9.335365 0.000000 45 H 11.600536 9.299796 2.266578 10.380694 0.000000 46 H 8.399488 8.025481 4.774159 7.663255 4.294660 47 H 13.146874 11.261936 4.704632 11.655563 2.461960 48 H 10.445564 10.257823 6.323802 9.336137 4.958856 46 47 48 46 H 0.000000 47 H 4.958700 0.000000 48 H 2.485774 4.300618 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2892773 0.0617315 0.0598286 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3107.4015612839 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : TetraHydroFuran, Eps= 7.425700 Eps(inf)= 1.974025 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-44069.chk" B after Tr= 0.000428 0.000145 -0.000220 Rot= 1.000000 -0.000005 -0.000012 -0.000010 Ang= -0.00 deg. ExpMin= 1.17D-01 ExpMax= 2.19D+04 ExpMxC= 3.30D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 1009 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 1009 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= 41425968. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 3510. Iteration 1 A*A^-1 deviation from orthogonality is 2.01D-15 for 1526 417. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 3510. Iteration 1 A^-1*A deviation from orthogonality is 3.11D-15 for 2797 2559. Error on total polarization charges = 0.00946 SCF Done: E(RM062X) = -1794.87932464 A.U. after 10 cycles NFock= 10 Conv=0.84D-08 -V/T= 2.0070 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000038745 0.000000608 0.000002568 2 9 0.000002120 -0.000003400 -0.000000209 3 9 0.000002762 0.000001720 0.000001090 4 8 0.000004860 -0.000002028 0.000005437 5 7 0.000010865 0.000006325 0.000015352 6 7 0.000003243 0.000006961 -0.000011954 7 7 -0.000001030 -0.000001777 0.000000191 8 7 0.000000670 -0.000004338 0.000005758 9 7 -0.035992311 -0.010326638 0.016840321 10 6 0.000001692 0.000003278 -0.000005560 11 6 -0.000000839 -0.000002022 -0.000004035 12 6 -0.000001995 -0.000004192 -0.000003498 13 6 -0.000003386 0.000007750 0.000006802 14 6 0.000008037 -0.000002400 -0.000001858 15 6 0.000018786 -0.000000431 -0.000016768 16 6 -0.000002046 0.000003059 0.000000229 17 6 0.000001318 -0.000005874 -0.000002001 18 6 0.000013831 0.000000514 -0.000043808 19 6 0.000000856 -0.000000440 0.000000368 20 6 0.000000597 0.000002530 0.000000275 21 6 -0.000007281 -0.000005251 -0.000000433 22 6 -0.000012374 -0.000000784 0.000027691 23 6 -0.000002640 0.000000173 -0.000000208 24 6 -0.000100313 -0.000023218 0.000046780 25 6 0.000000052 -0.000001003 0.000003814 26 6 0.000168596 0.000017669 -0.000007734 27 6 0.000101728 0.000058213 -0.000114406 28 6 -0.000012468 -0.000136862 0.000418427 29 6 -0.000373755 0.000029085 -0.000246213 30 6 0.000899921 0.000257488 -0.000415043 31 6 0.035218814 0.010109899 -0.016480193 32 1 -0.000007257 0.000001342 -0.000007277 33 1 0.000000011 0.000002402 -0.000000800 34 1 0.000003000 -0.000003424 0.000002169 35 1 -0.000002598 0.000003401 -0.000003800 36 1 0.000000446 0.000000563 0.000000708 37 1 0.000002061 0.000001317 -0.000004712 38 1 -0.000005488 0.000001751 -0.000001884 39 1 -0.000001000 0.000003414 0.000000482 40 1 0.000000317 -0.000001223 -0.000000128 41 1 -0.000000286 0.000002980 0.000000747 42 1 0.000001570 -0.000001151 0.000004706 43 1 0.000001828 -0.000004117 0.000003247 44 1 -0.000000356 0.000000966 0.000005807 45 1 0.000019661 0.000002099 -0.000013165 46 1 0.000013132 0.000005810 -0.000010936 47 1 -0.000009500 -0.000001058 -0.000006861 48 1 -0.000002596 0.000000314 0.000010516 ------------------------------------------------------------------- Cartesian Forces: Max 0.035992311 RMS 0.004788132 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.041057642 RMS 0.002547121 Search for a local minimum. Step number 209 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 63 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Use linear search instead of GDIIS. Skip linear search -- no minimum in search direction. Steepest descent instead of Quadratic search. Steepest descent step scaled to max of 0.05000. Iteration 1 RMS(Cart)= 0.00313869 RMS(Int)= 0.00000014 Iteration 2 RMS(Cart)= 0.00000028 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29785 0.00002 0.00000 0.00002 0.00002 3.29787 R2 3.24216 -0.00004 0.00000 -0.00005 -0.00005 3.24211 R3 2.55464 0.00000 0.00000 0.00000 0.00000 2.55464 R4 2.53214 -0.00000 0.00000 -0.00000 -0.00000 2.53213 R5 2.65869 -0.00000 0.00000 -0.00000 -0.00000 2.65868 R6 1.83934 0.00000 0.00000 0.00000 0.00000 1.83934 R7 2.54914 0.00000 0.00000 0.00000 0.00000 2.54914 R8 2.74125 -0.00000 0.00000 -0.00001 -0.00001 2.74124 R9 2.53556 0.00000 0.00000 0.00000 0.00000 2.53556 R10 2.44882 -0.00002 0.00000 -0.00003 -0.00003 2.44880 R11 2.60882 -0.00002 0.00000 -0.00002 -0.00002 2.60880 R12 2.49834 -0.00000 0.00000 -0.00000 -0.00000 2.49833 R13 2.49886 -0.00000 0.00000 -0.00000 -0.00000 2.49886 R14 2.56131 0.00000 0.00000 0.00000 0.00000 2.56132 R15 2.22104 -0.04106 0.00000 -0.05000 -0.05000 2.17104 R16 2.93984 -0.00000 0.00000 -0.00000 -0.00000 2.93984 R17 2.92473 0.00000 0.00000 0.00000 0.00000 2.92473 R18 2.89469 -0.00000 0.00000 -0.00000 -0.00000 2.89469 R19 2.89268 0.00000 0.00000 0.00000 0.00000 2.89268 R20 2.84857 -0.00000 0.00000 -0.00001 -0.00001 2.84856 R21 2.06948 -0.00000 0.00000 -0.00000 -0.00000 2.06948 R22 2.06506 0.00000 0.00000 0.00000 0.00000 2.06506 R23 2.05967 0.00000 0.00000 0.00000 0.00000 2.05967 R24 2.63333 -0.00000 0.00000 -0.00000 -0.00000 2.63333 R25 2.63704 0.00000 0.00000 0.00000 0.00000 2.63704 R26 2.06065 0.00000 0.00000 0.00000 0.00000 2.06065 R27 2.06427 -0.00000 0.00000 -0.00000 -0.00000 2.06427 R28 2.06364 -0.00000 0.00000 -0.00000 -0.00000 2.06364 R29 2.61507 -0.00000 0.00000 -0.00000 -0.00000 2.61507 R30 2.63055 -0.00000 0.00000 -0.00000 -0.00000 2.63055 R31 2.04781 -0.00000 0.00000 -0.00000 -0.00000 2.04781 R32 2.58573 0.00001 0.00000 0.00002 0.00002 2.58574 R33 2.78755 -0.00008 0.00000 -0.00010 -0.00010 2.78746 R34 2.62053 0.00000 0.00000 0.00000 0.00000 2.62053 R35 2.04592 -0.00000 0.00000 -0.00000 -0.00000 2.04592 R36 2.61807 0.00000 0.00000 0.00000 0.00000 2.61807 R37 2.04693 -0.00000 0.00000 -0.00000 -0.00000 2.04693 R38 2.04313 0.00000 0.00000 0.00000 0.00000 2.04313 R39 2.04065 0.00000 0.00000 0.00001 0.00001 2.04065 R40 2.64777 0.00013 0.00000 0.00015 0.00015 2.64793 R41 2.64689 0.00012 0.00000 0.00015 0.00015 2.64704 R42 2.04175 -0.00000 0.00000 -0.00000 -0.00000 2.04175 R43 2.61880 -0.00016 0.00000 -0.00019 -0.00019 2.61861 R44 2.04954 -0.00001 0.00000 -0.00002 -0.00002 2.04953 R45 2.62082 -0.00015 0.00000 -0.00019 -0.00019 2.62063 R46 2.04768 -0.00001 0.00000 -0.00001 -0.00001 2.04767 R47 2.64560 0.00030 0.00000 0.00037 0.00037 2.64597 R48 2.04869 -0.00001 0.00000 -0.00001 -0.00001 2.04867 R49 2.64362 0.00031 0.00000 0.00038 0.00038 2.64399 R50 2.04887 -0.00001 0.00000 -0.00001 -0.00001 2.04885 R51 2.71824 -0.00088 0.00000 -0.00107 -0.00107 2.71717 A1 1.56069 0.00000 0.00000 0.00001 0.00001 1.56070 A2 1.87638 -0.00000 0.00000 -0.00000 -0.00000 1.87638 A3 2.09760 -0.00000 0.00000 -0.00000 -0.00000 2.09759 A4 1.91305 0.00000 0.00000 0.00000 0.00000 1.91306 A5 2.26402 0.00000 0.00000 0.00000 0.00000 2.26402 A6 1.95077 -0.00002 0.00000 -0.00003 -0.00003 1.95074 A7 1.79294 -0.00000 0.00000 -0.00000 -0.00000 1.79293 A8 1.79177 0.00000 0.00000 0.00000 0.00000 1.79177 A9 1.87142 -0.00000 0.00000 -0.00000 -0.00000 1.87142 A10 1.90143 -0.00000 0.00000 -0.00000 -0.00000 1.90143 A11 1.92967 0.00000 0.00000 0.00000 0.00000 1.92967 A12 1.92137 0.00000 0.00000 0.00000 0.00000 1.92138 A13 1.91065 -0.00000 0.00000 -0.00000 -0.00000 1.91065 A14 1.92848 -0.00000 0.00000 -0.00000 -0.00000 1.92848 A15 1.94036 0.00000 0.00000 0.00000 0.00000 1.94037 A16 1.94837 -0.00000 0.00000 -0.00000 -0.00000 1.94837 A17 1.85791 0.00000 0.00000 0.00000 0.00000 1.85791 A18 1.92055 -0.00000 0.00000 -0.00000 -0.00000 1.92055 A19 1.91220 -0.00000 0.00000 -0.00000 -0.00000 1.91220 A20 1.88231 0.00000 0.00000 0.00000 0.00000 1.88232 A21 1.92777 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0.00000 0.02094 D103 0.00794 0.00000 0.00000 0.00000 0.00000 0.00794 D104 -3.12075 0.00000 0.00000 0.00000 0.00000 -3.12075 D105 3.13515 -0.00000 0.00000 -0.00000 -0.00000 3.13515 D106 -0.00374 -0.00000 0.00000 -0.00000 -0.00000 -0.00374 D107 -0.00634 -0.00000 0.00000 -0.00000 -0.00000 -0.00634 D108 3.13795 -0.00000 0.00000 -0.00000 -0.00000 3.13795 D109 -0.00424 0.00000 0.00000 0.00000 0.00000 -0.00424 D110 -3.13943 0.00000 0.00000 0.00000 0.00000 -3.13943 D111 3.12461 -0.00000 0.00000 -0.00000 -0.00000 3.12461 D112 -0.01058 -0.00000 0.00000 -0.00000 -0.00000 -0.01058 D113 0.00109 0.00000 0.00000 0.00000 0.00000 0.00109 D114 -3.13892 0.00000 0.00000 0.00000 0.00000 -3.13892 D115 3.13995 0.00000 0.00000 0.00000 0.00000 3.13995 D116 -0.00006 0.00000 0.00000 0.00000 0.00000 -0.00006 D117 -0.00112 -0.00000 0.00000 -0.00000 -0.00000 -0.00112 D118 -3.13966 -0.00000 0.00000 -0.00000 -0.00000 -3.13966 D119 3.13411 -0.00000 0.00000 -0.00000 -0.00000 3.13411 D120 -0.00443 -0.00000 0.00000 -0.00000 -0.00000 -0.00443 D121 0.00268 0.00000 0.00000 0.00000 0.00000 0.00268 D122 3.14122 0.00000 0.00000 0.00000 0.00000 3.14122 D123 -3.14048 -0.00000 0.00000 -0.00000 -0.00000 -3.14048 D124 -0.00194 0.00000 0.00000 0.00000 0.00000 -0.00194 Item Value Threshold Converged? Maximum Force 0.041058 0.000002 NO RMS Force 0.002547 0.000001 NO Maximum Displacement 0.044421 0.000006 NO RMS Displacement 0.003139 0.000004 NO Predicted change in Energy=-1.965778D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.754867 -1.551924 2.612669 2 9 0 -3.554861 -0.921991 1.741359 3 9 0 -6.939230 -0.985636 -1.489099 4 8 0 -0.783799 0.306186 -1.223207 5 7 0 -2.201099 2.003574 0.785795 6 7 0 1.568729 -1.038764 0.238952 7 7 0 -1.991849 2.743019 -0.322850 8 7 0 -3.826456 3.466156 0.768958 9 7 0 8.686153 0.779108 -1.728121 10 6 0 -1.506167 -0.180132 -0.118178 11 6 0 -0.867486 -1.539391 0.287650 12 6 0 -1.385556 0.832501 1.046038 13 6 0 -2.976230 -0.397426 -0.489829 14 6 0 -0.780491 -2.488886 -0.909874 15 6 0 0.497868 -1.351595 0.898203 16 6 0 -3.934405 -0.762864 0.453670 17 6 0 -3.420701 -0.238440 -1.803023 18 6 0 2.667703 -0.933224 1.067775 19 6 0 -5.269999 -0.966577 0.154196 20 6 0 -4.752632 -0.433912 -2.157268 21 6 0 -3.303963 2.437412 1.414923 22 6 0 2.413508 -1.173693 2.390593 23 6 0 -5.652516 -0.794681 -1.167597 24 6 0 3.972406 -0.574421 0.480572 25 6 0 -2.990294 3.608901 -0.288179 26 6 0 5.155744 -0.657200 1.226416 27 6 0 4.032943 -0.141423 -0.850201 28 6 0 6.372537 -0.307445 0.663138 29 6 0 5.245464 0.209320 -1.424593 30 6 0 6.418794 0.128142 -0.666765 31 6 0 7.679072 0.489995 -1.256858 32 1 0 -1.520489 -1.972795 1.052529 33 1 0 -0.340746 1.141694 1.129375 34 1 0 -1.715587 0.404945 1.992728 35 1 0 -0.119435 -2.068045 -1.668145 36 1 0 -1.769329 -2.646505 -1.346466 37 1 0 -0.381793 -3.454412 -0.591552 38 1 0 -1.022034 1.242711 -1.339611 39 1 0 -2.694928 0.037215 -2.559049 40 1 0 -5.980267 -1.245873 0.922086 41 1 0 -5.094923 -0.311497 -3.177637 42 1 0 -3.672625 1.982743 2.323940 43 1 0 3.092242 -1.142697 3.229923 44 1 0 -3.111647 4.367102 -1.048296 45 1 0 5.132621 -1.008527 2.252239 46 1 0 3.116223 -0.081953 -1.424865 47 1 0 7.286474 -0.374561 1.242371 48 1 0 5.289790 0.546579 -2.454057 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.441819 0.000000 3 F 8.737523 4.679087 0.000000 4 O 4.531447 4.239795 6.295144 0.000000 5 N 4.971597 3.362248 6.046520 2.987634 0.000000 6 N 2.561297 5.340604 8.681840 3.079154 4.875086 7 N 5.882878 4.487345 6.303933 2.864993 1.348947 8 N 7.040520 4.502796 5.882741 4.817873 2.186599 9 N 9.337102 12.836412 15.726540 9.495187 11.240612 10 C 3.801529 2.864504 5.660956 1.406915 2.463468 11 C 2.835120 3.117120 6.350555 2.386597 3.818282 12 C 3.566683 2.875344 6.369916 2.405949 1.450604 13 C 4.987930 2.363934 4.129152 2.416541 2.827163 14 C 3.955191 4.145036 6.365951 2.812582 5.007557 15 C 1.745158 4.161741 7.819434 2.981826 4.307461 16 C 5.222372 1.351858 3.585101 3.725735 3.281439 17 C 6.217632 3.612186 3.610664 2.754280 3.635387 18 C 2.535434 6.258925 9.941504 4.324072 5.692937 19 C 6.533433 2.337258 2.342458 4.862423 4.317275 20 C 7.371214 4.107575 2.352033 4.143893 4.594919 21 C 5.815797 3.384539 5.776311 4.225291 1.341762 22 C 1.715653 6.008851 10.127244 5.047015 5.827950 23 C 7.477860 3.588647 1.339947 4.991934 4.853685 24 C 3.981696 7.640036 11.095607 5.128334 6.697118 25 C 7.005374 4.996674 6.176251 4.080543 2.086462 26 C 4.699994 8.729830 12.400414 6.496686 7.835624 27 C 4.972601 8.056069 11.023133 4.851854 6.792700 28 C 6.075163 10.004672 13.501674 7.426168 8.880489 29 C 6.290224 9.420661 12.243318 6.033403 7.972231 30 C 6.757024 10.313857 13.429577 7.226248 8.940343 31 C 8.190682 11.712568 14.694426 8.464933 10.202016 32 H 2.790774 2.391097 6.066061 3.303852 4.043005 33 H 3.264369 3.868315 7.410933 2.535550 2.078894 34 H 3.211979 2.281858 6.429873 3.349660 2.061074 35 H 4.399563 4.973963 6.907479 2.505259 5.189723 36 H 4.821248 3.961911 5.432007 3.115261 5.133830 37 H 3.895959 4.682306 7.064023 3.834409 5.915790 38 H 5.156343 4.538009 6.324641 0.973336 2.546853 39 H 6.416628 4.489218 4.495010 2.347176 3.911319 40 H 6.950811 2.580446 2.607901 5.832191 4.985940 41 H 8.323843 5.190474 2.589805 4.773586 5.426101 42 H 5.672735 2.964920 5.832774 4.872209 2.128782 43 H 2.451894 6.815314 11.087121 6.078924 6.625122 44 H 7.961624 5.996092 6.595187 4.684070 3.127179 45 H 4.426050 8.702921 12.638343 6.986502 8.062671 46 H 4.902907 7.431958 10.096182 3.924473 6.124570 47 H 6.776856 10.866610 14.498447 8.465919 9.791733 48 H 7.116245 9.898791 12.362352 6.201714 8.290530 6 7 8 9 10 6 N 0.000000 7 N 5.224483 0.000000 8 N 7.048634 2.254053 0.000000 9 N 7.604719 10.947670 13.039211 0.000000 10 C 3.212442 2.970284 4.412048 10.363178 0.000000 11 C 2.487598 4.469444 5.834609 10.035477 1.555697 12 C 3.588986 2.427246 3.601515 10.446919 1.547699 13 C 4.647482 3.295342 4.151470 11.786806 1.531804 14 C 2.990232 5.402297 6.896297 10.048217 2.546317 15 C 1.295847 4.945252 6.475122 8.859204 2.534070 16 C 5.514228 4.082612 4.242131 12.900247 2.561820 17 C 5.450193 3.622378 4.528107 12.149771 2.550988 18 C 1.380518 6.095902 7.849709 6.853529 4.403956 19 C 6.839635 4.973423 4.702220 14.190304 3.854752 20 C 6.787291 4.591285 4.962977 13.500242 3.842112 21 C 6.099987 2.198839 1.322340 12.505662 3.526189 22 C 2.315473 6.489266 7.943239 7.753923 4.758671 23 C 7.361001 5.160368 5.023891 14.435665 4.321013 24 C 2.460011 6.871916 8.788155 5.378641 5.525281 25 C 6.531719 1.322062 1.355390 12.100438 4.072875 26 C 3.739967 8.065346 9.894000 4.822453 6.812972 27 C 2.839687 6.700464 8.798093 4.823950 5.587405 28 C 4.877635 8.957704 10.875234 3.500220 7.918374 29 C 4.224153 7.746752 9.885261 3.500733 6.887882 30 C 5.070021 8.814464 10.870546 2.586726 7.949905 31 C 6.473858 9.973726 12.055647 1.148864 9.279778 32 H 3.328302 4.934850 5.914396 10.930715 2.141121 33 H 3.032053 2.720173 4.205139 9.475318 2.159126 34 H 3.993340 3.302244 3.914639 11.053548 2.200477 35 H 2.747059 5.334987 7.092874 9.254635 2.808850 36 H 4.030014 5.490380 6.787593 11.008978 2.767840 37 H 3.213974 6.408793 7.849264 10.071848 3.494167 38 H 3.795924 2.055546 4.153860 9.727012 1.936689 39 H 5.212035 3.579983 4.910563 11.435465 2.723645 40 H 7.582672 5.776556 5.183201 15.040879 4.715456 41 H 7.523714 5.206625 5.608502 13.899949 4.717702 42 H 6.399100 3.226225 2.154565 13.061674 3.916058 43 H 3.358244 7.319082 8.669847 7.717991 5.769028 44 H 7.265419 2.101872 2.150597 12.350059 4.911214 45 H 4.093356 8.453594 10.123634 5.627299 7.097790 46 H 2.465463 5.940312 8.099551 5.644246 4.804536 47 H 5.842997 9.912442 11.767431 3.480499 8.899406 48 H 4.859207 7.898649 10.100381 3.480853 7.222844 11 12 13 14 15 11 C 0.000000 12 C 2.543505 0.000000 13 C 2.520983 2.530188 0.000000 14 C 1.530742 3.901705 3.061358 0.000000 15 C 1.507393 2.887804 3.860884 2.489332 0.000000 16 C 3.168051 3.064755 1.393497 3.845202 4.493246 17 C 3.547153 3.661404 1.395461 3.582309 4.887834 18 C 3.670639 4.421217 5.879387 4.268632 2.216297 19 C 4.441627 4.372752 2.449506 4.858535 5.828386 20 C 4.721659 4.816863 2.436655 4.642932 6.143760 21 C 4.798138 2.528261 3.431005 6.003416 5.392354 22 C 3.914208 4.501725 6.160251 4.777493 2.434862 23 C 5.056565 5.074924 2.789209 5.164628 6.511905 24 C 4.938921 5.568387 7.018301 5.309288 3.584805 25 C 5.598464 3.473286 4.011424 6.515577 6.179102 26 C 6.159452 6.711210 8.315166 6.569451 4.720775 27 C 5.221419 5.822746 7.023098 5.355678 4.125310 28 C 7.353680 7.850738 9.420025 7.641914 5.971368 29 C 6.584673 7.103717 8.296878 6.622491 5.511035 30 C 7.535347 8.021078 9.411376 7.664048 6.300485 31 C 8.918944 9.358852 10.719669 8.975429 7.720455 32 H 1.095122 2.808546 2.641937 2.159855 2.117421 33 H 2.859051 1.092782 3.454923 4.187246 2.640682 34 H 2.721582 1.089930 2.897604 4.204017 3.030313 35 H 2.159673 4.169294 3.512929 1.090448 2.735051 36 H 2.170105 4.239674 2.692358 1.092363 3.443184 37 H 2.162452 4.697537 4.010812 1.092029 2.723052 38 H 3.226755 2.447802 2.689063 3.764018 3.748110 39 H 3.732147 3.917089 2.133007 3.572959 4.906662 40 H 5.160348 5.044440 3.426019 5.651446 6.479042 41 H 5.602425 5.736512 3.423530 5.338362 6.998113 42 H 4.941732 2.861255 3.750663 6.230366 5.526622 43 H 4.949119 5.359238 7.156698 5.826508 3.494471 44 H 6.458147 4.456347 4.799057 7.242791 7.037112 45 H 6.335828 6.879748 8.581716 6.866972 4.840666 46 H 4.574579 5.216090 6.171855 4.609004 3.723495 47 H 8.291886 8.757833 10.407888 8.612691 6.867184 48 H 7.055514 7.542722 8.548475 6.960377 6.148433 16 17 18 19 20 16 C 0.000000 17 C 2.373094 0.000000 18 C 6.632795 6.767043 0.000000 19 C 1.383834 2.789407 7.990172 0.000000 20 C 2.755849 1.392027 8.106268 2.427811 0.000000 21 C 3.400476 4.186763 6.866039 4.128180 4.806631 22 C 6.649545 7.245627 1.368316 8.005039 8.519617 23 C 2.362504 2.386245 8.616387 1.386724 1.385422 24 C 7.909102 7.745045 1.475059 9.256477 9.116152 25 C 4.533654 4.157167 7.381223 5.131057 4.789955 26 C 9.123547 9.105398 2.508327 10.485299 10.472587 27 C 8.097215 7.514925 2.483840 9.393318 8.887086 28 C 10.319124 10.099219 3.779038 11.672280 11.477807 29 C 9.420351 8.685973 3.763264 10.698144 10.045521 30 C 10.451698 9.911666 4.266827 11.768614 11.284425 31 C 11.805439 11.137050 5.704673 13.106911 12.498464 32 H 2.765782 3.843562 4.315309 3.984759 4.808087 33 H 4.122900 4.471002 3.655112 5.449158 5.722700 34 H 2.942045 4.210592 4.675411 4.230262 5.210546 35 H 4.556269 3.776772 4.067089 5.573372 4.937220 36 H 3.387646 2.955377 5.333961 4.162792 3.801718 37 H 4.577987 4.587494 4.290592 5.535343 5.538873 38 H 3.964857 2.856950 4.913691 5.015737 4.170970 39 H 3.354535 1.083655 6.546252 3.873021 2.148845 40 H 2.153663 3.872017 8.654846 1.082655 3.413033 41 H 3.838870 2.167469 8.869523 3.400131 1.083191 42 H 3.332387 4.693500 7.090880 3.994732 5.204601 43 H 7.564761 8.280498 2.213367 8.911688 9.542863 44 H 5.408270 4.677193 8.122321 5.878145 5.193494 45 H 9.246954 9.497237 2.735772 10.612165 10.839380 46 H 7.328294 6.549723 2.671907 8.579319 7.910699 47 H 11.255263 11.132679 4.655710 12.617433 12.510041 48 H 9.759881 8.769992 4.633407 10.981884 10.094537 21 22 23 24 25 21 C 0.000000 22 C 6.832385 0.000000 23 C 4.757262 8.824121 0.000000 24 C 7.930302 2.537217 9.767502 0.000000 25 C 2.090773 7.697409 5.220377 8.159066 0.000000 26 C 9.009928 3.023563 11.071074 1.401222 9.319418 27 C 8.100084 3.767080 9.712651 1.400752 7.981645 28 C 10.086330 4.405496 12.173368 2.421824 10.193399 29 C 9.280083 4.948570 10.947147 2.421689 8.981999 30 C 10.207749 5.204280 12.116887 2.791915 10.039420 31 C 11.469869 6.617999 13.393640 4.229777 11.158014 32 H 4.770957 4.231467 4.836379 5.696883 5.925635 33 H 3.246702 3.812821 6.102502 4.687139 3.888017 34 H 2.643429 4.438448 5.189043 5.966493 4.134338 35 H 6.320258 4.867136 5.699736 4.857063 6.509520 36 H 5.985531 5.799217 4.305855 6.371744 6.460715 37 H 6.875944 4.680660 5.931822 5.329432 7.535695 38 H 3.771202 5.617506 5.061810 5.617781 3.252448 39 H 4.682342 7.215357 3.372761 7.353008 4.242763 40 H 4.579528 8.521572 2.162816 9.985063 5.828680 41 H 5.644081 9.387498 2.141177 9.781006 5.305465 42 H 1.081179 6.856278 4.881074 8.269437 3.151687 43 H 7.551347 1.079868 9.794390 2.942203 8.482451 44 H 3.134986 8.547146 5.754498 8.771539 1.080450 45 H 9.151587 2.727636 11.316368 2.161793 9.682774 46 H 7.458578 4.030313 8.801418 2.146221 7.225234 47 H 10.958755 5.069795 13.168216 3.406366 11.127556 48 H 9.612327 5.890922 11.099010 3.406492 9.090030 26 27 28 29 30 26 C 0.000000 27 C 2.416411 0.000000 28 C 1.385711 2.791318 0.000000 29 C 2.790475 1.386779 2.428160 0.000000 30 C 2.407528 2.408028 1.400185 1.399141 0.000000 31 C 3.721543 3.722676 2.455469 2.455475 1.437862 32 H 6.806843 6.149383 8.076192 7.528338 8.390597 33 H 5.784189 4.969332 6.883716 6.212714 7.067162 34 H 6.995040 6.436331 8.227579 7.757099 8.562574 35 H 6.180330 4.650069 7.119009 5.833340 6.969536 36 H 7.650732 6.339407 8.706302 7.574244 8.672141 37 H 6.464806 5.525639 7.556363 6.766307 7.686893 38 H 6.954070 5.263852 7.816243 6.352689 7.553867 39 H 8.743283 6.943797 9.629132 8.022869 9.308541 40 H 11.155712 10.228645 12.391104 11.560343 12.575734 41 H 11.162051 9.421456 12.093561 10.500859 11.792517 42 H 9.279761 8.600176 10.435924 9.835082 10.687404 43 H 2.916812 4.305215 4.248101 5.303662 5.278746 44 H 9.938193 8.450515 10.711216 9.341845 10.437608 45 H 1.084564 3.403864 2.134045 3.874916 3.386272 46 H 3.394089 1.083582 3.874814 2.149071 3.394971 47 H 2.149453 3.875393 1.084111 3.408714 2.156473 48 H 3.874652 2.150666 3.408607 1.084207 2.155029 31 32 33 34 35 31 C 0.000000 32 H 9.799516 0.000000 33 H 8.392633 3.331327 0.000000 34 H 9.941160 2.564309 1.782798 0.000000 35 H 8.217629 3.061713 4.263510 4.697379 0.000000 36 H 9.955799 2.504193 4.745640 4.523765 1.777708 37 H 8.998806 2.488940 4.907898 4.832406 1.774795 38 H 8.733995 4.038596 2.563249 3.505331 3.447277 39 H 10.465208 4.296852 4.512928 4.670440 3.443689 40 H 13.940537 4.520515 6.127613 4.696697 6.460234 41 H 12.942439 5.781937 6.577562 6.218189 5.488125 42 H 11.996309 4.679151 3.638100 2.535576 6.706026 43 H 6.620868 5.167919 4.627759 5.200103 5.929772 44 H 11.468002 6.865823 4.777384 5.186087 7.123809 45 H 4.587345 6.828835 5.986821 6.997371 6.638981 46 H 4.601623 5.586758 4.469014 5.938300 3.804370 47 H 2.673525 8.952820 7.777292 9.066850 8.135507 48 H 2.673042 8.063702 6.700603 8.298751 6.059177 36 37 38 39 40 36 H 0.000000 37 H 1.774222 0.000000 38 H 3.960366 4.799214 0.000000 39 H 3.086980 4.627428 2.395584 0.000000 40 H 4.983984 6.205776 5.991026 4.955610 0.000000 41 H 4.457020 6.227307 4.730997 2.502845 4.297048 42 H 6.206800 6.992305 4.582018 5.346453 4.208844 43 H 6.843949 5.658322 6.595307 8.270170 9.362007 44 H 7.147126 8.296794 3.770035 4.604774 6.604307 45 H 7.954280 6.669202 7.473234 9.247302 11.194727 46 H 5.518306 4.929909 4.345937 5.921997 9.466204 47 H 9.688724 8.464696 8.849491 10.688720 13.299180 48 H 7.826475 7.186355 6.447147 8.001637 11.900648 41 42 43 44 45 41 H 0.000000 42 H 6.128118 0.000000 43 H 10.429640 7.506837 0.000000 44 H 5.509697 4.167954 9.335378 0.000000 45 H 11.600520 9.299742 2.266499 10.380697 0.000000 46 H 8.399275 8.025271 4.774181 7.663045 4.294821 47 H 13.146842 11.261817 4.704464 11.655532 2.461875 48 H 10.445197 10.257519 6.323804 9.335775 4.959060 46 47 48 46 H 0.000000 47 H 4.958907 0.000000 48 H 2.485695 4.301025 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2894238 0.0617789 0.0598763 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3108.2792221649 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : TetraHydroFuran, Eps= 7.425700 Eps(inf)= 1.974025 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-44069.chk" B after Tr= -0.000429 -0.000143 0.000224 Rot= 1.000000 0.000005 0.000012 0.000010 Ang= 0.00 deg. ExpMin= 1.17D-01 ExpMax= 2.19D+04 ExpMxC= 3.30D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 1009 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 1009 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= 41381388. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 378. Iteration 1 A*A^-1 deviation from orthogonality is 2.66D-15 for 3683 242. Iteration 1 A^-1*A deviation from unit magnitude is 4.00D-15 for 1148. Iteration 1 A^-1*A deviation from orthogonality is 2.22D-15 for 2628 2174. EnCoef did 1 forward-backward iterations Error on total polarization charges = 0.00945 SCF Done: E(RM062X) = -1794.87981436 A.U. after 10 cycles NFock= 10 Conv=0.79D-08 -V/T= 2.0070 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000019646 -0.000012825 -0.000005941 2 9 -0.000000152 -0.000003210 -0.000000675 3 9 -0.000001937 0.000001138 -0.000000162 4 8 0.000001481 0.000003718 0.000000517 5 7 0.000008281 0.000009136 0.000014125 6 7 -0.000001571 -0.000003893 0.000004245 7 7 -0.000003067 -0.000001310 0.000003127 8 7 -0.000001547 -0.000000439 0.000003505 9 7 0.020417055 0.005863849 -0.009556068 10 6 0.000003259 -0.000003665 -0.000003464 11 6 0.000002886 -0.000001325 -0.000001657 12 6 0.000001343 -0.000007848 -0.000002234 13 6 -0.000002439 0.000011093 0.000005080 14 6 0.000003227 0.000001087 -0.000001276 15 6 -0.000013423 -0.000010364 0.000017514 16 6 0.000000007 0.000002909 0.000000838 17 6 0.000000999 -0.000005949 -0.000000492 18 6 -0.000005796 -0.000009474 0.000021872 19 6 -0.000000353 -0.000000649 -0.000000195 20 6 -0.000000961 0.000001924 0.000000637 21 6 -0.000003177 -0.000007440 -0.000001969 22 6 0.000004311 0.000012868 -0.000015698 23 6 0.000001387 0.000000776 0.000000382 24 6 0.000056411 0.000016624 -0.000028205 25 6 -0.000001369 -0.000000349 0.000004555 26 6 -0.000093537 -0.000023298 -0.000001624 27 6 -0.000059779 -0.000017708 0.000067948 28 6 0.000007040 0.000079055 -0.000239180 29 6 0.000211583 -0.000013388 0.000138549 30 6 -0.000510724 -0.000144658 0.000234045 31 6 -0.019979295 -0.005733383 0.009349593 32 1 -0.000008600 0.000001192 -0.000007760 33 1 -0.000000581 -0.000000021 -0.000000678 34 1 0.000004591 -0.000003671 0.000001360 35 1 -0.000002102 0.000003047 -0.000003122 36 1 -0.000001009 -0.000001254 -0.000002046 37 1 0.000002541 0.000001461 -0.000003952 38 1 -0.000004614 -0.000001187 -0.000001518 39 1 -0.000000336 0.000003547 0.000001027 40 1 0.000000145 -0.000001273 -0.000000197 41 1 -0.000000632 0.000002914 0.000000571 42 1 0.000001903 -0.000001348 0.000004449 43 1 0.000000168 -0.000002434 -0.000004762 44 1 -0.000000492 0.000001108 0.000005837 45 1 -0.000010222 -0.000007796 0.000003311 46 1 -0.000007792 -0.000001244 0.000004978 47 1 0.000005902 -0.000001308 0.000001045 48 1 0.000000632 0.000005265 -0.000006237 ------------------------------------------------------------------- Cartesian Forces: Max 0.020417055 RMS 0.002716345 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.023292322 RMS 0.001445003 Search for a local minimum. Step number 210 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 63 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Use linear search instead of GDIIS. Skip linear search -- no minimum in search direction. Steepest descent instead of Quadratic search. Steepest descent step scaled to max of 0.05000. Iteration 1 RMS(Cart)= 0.00313732 RMS(Int)= 0.00000013 Iteration 2 RMS(Cart)= 0.00000037 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29787 -0.00001 0.00000 -0.00002 -0.00002 3.29785 R2 3.24211 0.00002 0.00000 0.00005 0.00005 3.24216 R3 2.55464 -0.00000 0.00000 -0.00000 -0.00000 2.55464 R4 2.53213 0.00000 0.00000 0.00000 0.00000 2.53214 R5 2.65868 0.00000 0.00000 0.00000 0.00000 2.65869 R6 1.83934 -0.00000 0.00000 -0.00000 -0.00000 1.83934 R7 2.54914 -0.00000 0.00000 -0.00000 -0.00000 2.54914 R8 2.74124 0.00000 0.00000 0.00001 0.00001 2.74125 R9 2.53556 -0.00000 0.00000 -0.00000 -0.00000 2.53556 R10 2.44880 0.00001 0.00000 0.00003 0.00003 2.44883 R11 2.60880 0.00001 0.00000 0.00002 0.00002 2.60882 R12 2.49833 0.00000 0.00000 0.00000 0.00000 2.49834 R13 2.49886 0.00000 0.00000 0.00000 0.00000 2.49886 R14 2.56132 -0.00000 0.00000 -0.00000 -0.00000 2.56131 R15 2.17104 0.02329 0.00000 0.05000 0.05000 2.22104 R16 2.93984 0.00000 0.00000 0.00000 0.00000 2.93984 R17 2.92473 -0.00000 0.00000 -0.00000 -0.00000 2.92473 R18 2.89469 0.00000 0.00000 0.00000 0.00000 2.89469 R19 2.89268 -0.00000 0.00000 -0.00000 -0.00000 2.89268 R20 2.84856 0.00000 0.00000 0.00001 0.00001 2.84857 R21 2.06948 0.00000 0.00000 0.00000 0.00000 2.06948 R22 2.06506 -0.00000 0.00000 -0.00000 -0.00000 2.06506 R23 2.05967 -0.00000 0.00000 -0.00000 -0.00000 2.05967 R24 2.63333 0.00000 0.00000 0.00000 0.00000 2.63333 R25 2.63704 -0.00000 0.00000 -0.00000 -0.00000 2.63704 R26 2.06065 -0.00000 0.00000 -0.00000 -0.00000 2.06065 R27 2.06427 0.00000 0.00000 0.00000 0.00000 2.06427 R28 2.06364 0.00000 0.00000 0.00000 0.00000 2.06364 R29 2.61507 0.00000 0.00000 0.00000 0.00000 2.61507 R30 2.63055 0.00000 0.00000 0.00000 0.00000 2.63055 R31 2.04781 0.00000 0.00000 0.00000 0.00000 2.04781 R32 2.58574 -0.00001 0.00000 -0.00002 -0.00002 2.58573 R33 2.78746 0.00004 0.00000 0.00009 0.00009 2.78755 R34 2.62053 -0.00000 0.00000 -0.00000 -0.00000 2.62053 R35 2.04592 0.00000 0.00000 0.00000 0.00000 2.04592 R36 2.61807 -0.00000 0.00000 -0.00000 -0.00000 2.61807 R37 2.04693 0.00000 0.00000 0.00000 0.00000 2.04693 R38 2.04313 -0.00000 0.00000 -0.00000 -0.00000 2.04313 R39 2.04065 -0.00000 0.00000 -0.00001 -0.00001 2.04065 R40 2.64793 -0.00007 0.00000 -0.00015 -0.00015 2.64777 R41 2.64704 -0.00007 0.00000 -0.00015 -0.00015 2.64689 R42 2.04175 0.00000 0.00000 0.00000 0.00000 2.04175 R43 2.61861 0.00009 0.00000 0.00019 0.00019 2.61880 R44 2.04953 0.00001 0.00000 0.00002 0.00002 2.04954 R45 2.62063 0.00009 0.00000 0.00019 0.00019 2.62082 R46 2.04767 0.00000 0.00000 0.00001 0.00001 2.04768 R47 2.64597 -0.00017 0.00000 -0.00037 -0.00037 2.64560 R48 2.04867 0.00001 0.00000 0.00001 0.00001 2.04869 R49 2.64399 -0.00018 0.00000 -0.00038 -0.00038 2.64362 R50 2.04885 0.00001 0.00000 0.00001 0.00001 2.04887 R51 2.71717 0.00050 0.00000 0.00107 0.00107 2.71824 A1 1.56070 -0.00000 0.00000 -0.00001 -0.00001 1.56069 A2 1.87638 -0.00000 0.00000 -0.00000 -0.00000 1.87638 A3 2.09759 0.00000 0.00000 0.00000 0.00000 2.09760 A4 1.91306 -0.00000 0.00000 -0.00000 -0.00000 1.91305 A5 2.26402 -0.00000 0.00000 -0.00000 -0.00000 2.26402 A6 1.95074 0.00001 0.00000 0.00003 0.00003 1.95077 A7 1.79293 0.00000 0.00000 0.00000 0.00000 1.79294 A8 1.79177 -0.00000 0.00000 -0.00000 -0.00000 1.79177 A9 1.87142 0.00000 0.00000 0.00000 0.00000 1.87142 A10 1.90143 0.00000 0.00000 0.00000 0.00000 1.90143 A11 1.92967 -0.00000 0.00000 -0.00000 -0.00000 1.92966 A12 1.92138 -0.00000 0.00000 -0.00000 -0.00000 1.92137 A13 1.91065 0.00000 0.00000 0.00000 0.00000 1.91065 A14 1.92848 0.00000 0.00000 0.00000 0.00000 1.92849 A15 1.94037 -0.00000 0.00000 -0.00000 -0.00000 1.94036 A16 1.94837 0.00000 0.00000 0.00000 0.00000 1.94837 A17 1.85791 -0.00000 0.00000 -0.00000 -0.00000 1.85791 A18 1.92055 0.00000 0.00000 0.00000 0.00000 1.92055 A19 1.91220 -0.00000 0.00000 -0.00000 -0.00000 1.91220 A20 1.88232 -0.00000 0.00000 -0.00000 -0.00000 1.88231 A21 1.92777 0.00000 0.00000 0.00000 0.00000 1.92777 A22 1.89947 0.00000 0.00000 0.00000 0.00000 1.89947 A23 1.87787 -0.00000 0.00000 -0.00000 -0.00000 1.87787 A24 1.89336 -0.00000 0.00000 -0.00000 -0.00000 1.89336 A25 1.95315 -0.00000 0.00000 -0.00000 -0.00000 1.95315 A26 1.91162 -0.00000 0.00000 -0.00000 -0.00000 1.91162 A27 2.13272 0.00000 0.00000 0.00000 0.00000 2.13273 A28 2.11511 -0.00000 0.00000 -0.00000 -0.00000 2.11511 A29 2.03535 -0.00000 0.00000 -0.00000 -0.00000 2.03535 A30 1.91672 -0.00000 0.00000 -0.00000 -0.00000 1.91672 A31 1.92915 0.00000 0.00000 0.00000 0.00000 1.92915 A32 1.91892 -0.00000 0.00000 -0.00000 -0.00000 1.91892 A33 1.90343 -0.00000 0.00000 -0.00000 -0.00000 1.90343 A34 1.89927 0.00000 0.00000 0.00000 0.00000 1.89927 A35 1.89592 -0.00000 0.00000 -0.00000 -0.00000 1.89592 A36 1.98866 -0.00000 0.00000 -0.00001 -0.00001 1.98865 A37 2.11414 -0.00000 0.00000 -0.00000 -0.00000 2.11414 A38 2.18038 0.00000 0.00000 0.00001 0.00001 2.18039 A39 2.07459 0.00000 0.00000 0.00000 0.00000 2.07459 A40 2.04854 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2.10989 A59 2.25183 -0.00001 0.00000 -0.00002 -0.00002 2.25182 A60 2.06681 0.00000 0.00000 0.00000 0.00000 2.06681 A61 2.08225 0.00000 0.00000 0.00000 0.00000 2.08225 A62 2.13413 -0.00000 0.00000 -0.00000 -0.00000 2.13413 A63 2.11848 0.00002 0.00000 0.00004 0.00004 2.11852 A64 2.08474 0.00003 0.00000 0.00007 0.00007 2.08481 A65 2.07997 -0.00005 0.00000 -0.00011 -0.00011 2.07986 A66 2.00136 -0.00000 0.00000 -0.00000 -0.00000 2.00136 A67 2.12466 0.00000 0.00000 0.00000 0.00000 2.12466 A68 2.15715 -0.00000 0.00000 -0.00000 -0.00000 2.15715 A69 2.10631 -0.00001 0.00000 -0.00001 -0.00001 2.10629 A70 2.09970 -0.00001 0.00000 -0.00002 -0.00002 2.09968 A71 2.07711 0.00001 0.00000 0.00003 0.00003 2.07714 A72 2.10536 -0.00001 0.00000 -0.00001 -0.00001 2.10535 A73 2.07630 -0.00001 0.00000 -0.00001 -0.00001 2.07628 A74 2.10152 0.00001 0.00000 0.00003 0.00003 2.10155 A75 2.08704 0.00005 0.00000 0.00011 0.00011 2.08715 A76 2.10302 -0.00003 0.00000 -0.00005 -0.00005 2.10297 A77 2.09311 -0.00003 0.00000 -0.00006 -0.00006 2.09305 A78 2.08773 0.00005 0.00000 0.00011 0.00011 2.08784 A79 2.10331 -0.00003 0.00000 -0.00005 -0.00005 2.10325 A80 2.09215 -0.00003 0.00000 -0.00006 -0.00006 2.09209 A81 2.09994 -0.00004 0.00000 -0.00009 -0.00009 2.09985 A82 2.09098 0.00002 0.00000 0.00005 0.00005 2.09103 A83 2.09226 0.00002 0.00000 0.00004 0.00004 2.09230 A84 3.14138 0.00000 0.00000 0.00000 0.00000 3.14138 A85 3.14154 0.00000 0.00000 0.00000 0.00000 3.14154 D1 0.00634 0.00000 0.00000 0.00000 0.00000 0.00634 D2 -3.13702 0.00000 0.00000 0.00000 0.00000 -3.13702 D3 -0.00627 -0.00000 0.00000 -0.00000 -0.00000 -0.00627 D4 3.12701 -0.00000 0.00000 -0.00000 -0.00000 3.12701 D5 -2.89471 -0.00000 0.00000 -0.00001 -0.00001 -2.89471 D6 -0.81575 -0.00000 0.00000 -0.00001 -0.00001 -0.81576 D7 1.30670 -0.00000 0.00000 -0.00001 -0.00001 1.30669 D8 3.02917 -0.00000 0.00000 -0.00001 -0.00001 3.02917 D9 0.01429 0.00000 0.00000 0.00000 0.00000 0.01430 D10 -1.02105 0.00000 0.00000 0.00001 0.00001 -1.02104 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1.25957 D48 -3.04143 0.00000 0.00000 0.00001 0.00001 -3.04142 D49 0.10175 0.00000 0.00000 0.00001 0.00001 0.10176 D50 1.18384 0.00000 0.00000 0.00000 0.00000 1.18385 D51 -1.95616 0.00000 0.00000 0.00001 0.00001 -1.95615 D52 -0.93503 0.00000 0.00000 0.00001 0.00001 -0.93502 D53 2.20816 0.00000 0.00000 0.00001 0.00001 2.20817 D54 1.10730 -0.00000 0.00000 -0.00000 -0.00000 1.10730 D55 -0.99360 -0.00000 0.00000 -0.00000 -0.00000 -0.99360 D56 -3.08658 -0.00000 0.00000 -0.00000 -0.00000 -3.08658 D57 -1.06046 -0.00000 0.00000 -0.00000 -0.00000 -1.06046 D58 3.12183 -0.00000 0.00000 -0.00000 -0.00000 3.12182 D59 1.02885 -0.00000 0.00000 -0.00000 -0.00000 1.02885 D60 -3.12717 -0.00000 0.00000 -0.00000 -0.00000 -3.12718 D61 1.05511 -0.00000 0.00000 -0.00000 -0.00000 1.05511 D62 -1.03787 -0.00000 0.00000 -0.00000 -0.00000 -1.03787 D63 1.85936 0.00000 0.00000 0.00001 0.00001 1.85937 D64 -1.28420 0.00001 0.00000 0.00001 0.00001 -1.28419 D65 -2.26071 0.00000 0.00000 0.00001 0.00001 -2.26070 D66 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0.00000 0.00000 -0.00737 D85 0.00531 0.00000 0.00000 0.00000 0.00000 0.00531 D86 -3.12710 0.00000 0.00000 0.00000 0.00000 -3.12710 D87 3.13925 -0.00000 0.00000 -0.00000 -0.00000 3.13925 D88 0.00684 0.00000 0.00000 0.00000 0.00000 0.00684 D89 -2.96394 0.00001 0.00000 0.00003 0.00003 -2.96391 D90 0.17775 0.00001 0.00000 0.00003 0.00003 0.17778 D91 0.18559 0.00001 0.00000 0.00003 0.00003 0.18561 D92 -2.95591 0.00001 0.00000 0.00003 0.00003 -2.95588 D93 3.14090 -0.00000 0.00000 -0.00000 -0.00000 3.14090 D94 -0.00130 0.00000 0.00000 0.00000 0.00000 -0.00130 D95 -0.00252 0.00000 0.00000 0.00000 0.00000 -0.00252 D96 3.13846 0.00000 0.00000 0.00000 0.00000 3.13846 D97 3.14016 -0.00000 0.00000 -0.00000 -0.00000 3.14016 D98 -0.00082 -0.00000 0.00000 -0.00000 -0.00000 -0.00082 D99 -0.00173 -0.00000 0.00000 -0.00000 -0.00000 -0.00173 D100 3.14048 -0.00000 0.00000 -0.00000 -0.00000 3.14048 D101 -3.13355 0.00000 0.00000 0.00000 0.00000 -3.13355 D102 0.02094 0.00000 0.00000 0.00000 0.00000 0.02094 D103 0.00794 0.00000 0.00000 0.00000 0.00000 0.00794 D104 -3.12075 0.00000 0.00000 0.00000 0.00000 -3.12075 D105 3.13515 -0.00000 0.00000 -0.00000 -0.00000 3.13515 D106 -0.00374 -0.00000 0.00000 -0.00000 -0.00000 -0.00375 D107 -0.00634 -0.00000 0.00000 -0.00000 -0.00000 -0.00634 D108 3.13795 -0.00000 0.00000 -0.00000 -0.00000 3.13795 D109 -0.00424 -0.00000 0.00000 -0.00000 -0.00000 -0.00424 D110 -3.13943 0.00000 0.00000 0.00000 0.00000 -3.13943 D111 3.12461 -0.00000 0.00000 -0.00000 -0.00000 3.12461 D112 -0.01058 -0.00000 0.00000 -0.00000 -0.00000 -0.01058 D113 0.00109 -0.00000 0.00000 -0.00000 -0.00000 0.00109 D114 -3.13892 -0.00000 0.00000 -0.00000 -0.00000 -3.13892 D115 3.13995 -0.00000 0.00000 -0.00000 -0.00000 3.13995 D116 -0.00006 -0.00000 0.00000 -0.00000 -0.00000 -0.00006 D117 -0.00112 0.00000 0.00000 0.00000 0.00000 -0.00112 D118 -3.13966 0.00000 0.00000 0.00000 0.00000 -3.13966 D119 3.13411 -0.00000 0.00000 -0.00000 -0.00000 3.13411 D120 -0.00443 -0.00000 0.00000 -0.00000 -0.00000 -0.00443 D121 0.00268 0.00000 0.00000 0.00000 0.00000 0.00268 D122 3.14122 -0.00000 0.00000 -0.00000 -0.00000 3.14122 D123 -3.14048 0.00000 0.00000 0.00000 0.00000 -3.14048 D124 -0.00194 -0.00000 0.00000 -0.00000 -0.00000 -0.00194 Item Value Threshold Converged? Maximum Force 0.023292 0.000002 NO RMS Force 0.001445 0.000001 NO Maximum Displacement 0.044400 0.000006 NO RMS Displacement 0.003137 0.000004 NO Predicted change in Energy=-7.323869D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.754071 -1.552119 2.612960 2 9 0 -3.555567 -0.921942 1.741388 3 9 0 -6.939740 -0.985470 -1.489279 4 8 0 -0.784259 0.306038 -1.223040 5 7 0 -2.201583 2.003527 0.785872 6 7 0 1.568136 -1.038994 0.239311 7 7 0 -1.992248 2.742948 -0.322771 8 7 0 -3.826874 3.466184 0.768938 9 7 0 8.709649 0.785394 -1.738347 10 6 0 -1.506713 -0.180229 -0.118043 11 6 0 -0.868125 -1.539514 0.287843 12 6 0 -1.386111 0.832412 1.046167 13 6 0 -2.976767 -0.397451 -0.489775 14 6 0 -0.781099 -2.489025 -0.909665 15 6 0 0.497199 -1.351780 0.898490 16 6 0 -3.935020 -0.762819 0.453672 17 6 0 -3.421150 -0.238469 -1.802999 18 6 0 2.667083 -0.933496 1.068195 19 6 0 -5.270608 -0.966466 0.154119 20 6 0 -4.753069 -0.433878 -2.157323 21 6 0 -3.304458 2.437422 1.414940 22 6 0 2.412766 -1.173954 2.390983 23 6 0 -5.653034 -0.794578 -1.167701 24 6 0 3.971890 -0.574738 0.481069 25 6 0 -2.990655 3.608878 -0.288160 26 6 0 5.155136 -0.657577 1.226900 27 6 0 4.032630 -0.141724 -0.849608 28 6 0 6.372038 -0.307833 0.663606 29 6 0 5.245349 0.208968 -1.423854 30 6 0 6.418479 0.127733 -0.666092 31 6 0 7.679321 0.489671 -1.256313 32 1 0 -1.521202 -1.972877 1.052683 33 1 0 -0.341289 1.141552 1.129553 34 1 0 -1.716211 0.404882 1.992846 35 1 0 -0.119974 -2.068223 -1.667897 36 1 0 -1.769916 -2.646603 -1.346322 37 1 0 -0.382468 -3.454566 -0.591307 38 1 0 -1.022445 1.242570 -1.339472 39 1 0 -2.695314 0.037132 -2.558986 40 1 0 -5.980938 -1.245708 0.921971 41 1 0 -5.095291 -0.311466 -3.177716 42 1 0 -3.673184 1.982781 2.323945 43 1 0 3.091440 -1.142988 3.230358 44 1 0 -3.111936 4.367074 -1.048292 45 1 0 5.131952 -1.008930 2.252721 46 1 0 3.115979 -0.082171 -1.424380 47 1 0 7.285939 -0.375013 1.242900 48 1 0 5.289791 0.546255 -2.453311 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.441818 0.000000 3 F 8.737516 4.679088 0.000000 4 O 4.531458 4.239802 6.295143 0.000000 5 N 4.971595 3.362239 6.046532 2.987642 0.000000 6 N 2.561291 5.340625 8.681869 3.079179 4.875084 7 N 5.882890 4.487332 6.303929 2.865004 1.348947 8 N 7.040515 4.502768 5.882746 4.817884 2.186601 9 N 9.364243 12.863090 15.751234 9.519958 11.265456 10 C 3.801527 2.864511 5.660961 1.406917 2.463472 11 C 2.835110 3.117135 6.350562 2.386601 3.818282 12 C 3.566680 2.875349 6.369928 2.405950 1.450606 13 C 4.987923 2.363935 4.129156 2.416540 2.827168 14 C 3.955178 4.145058 6.365963 2.812578 5.007559 15 C 1.745144 4.161748 7.819442 2.981842 4.307457 16 C 5.222366 1.351857 3.585104 3.725737 3.281437 17 C 6.217624 3.612185 3.610666 2.754276 3.635401 18 C 2.535470 6.258969 9.941550 4.324114 5.692953 19 C 6.533426 2.337257 2.342460 4.862424 4.317277 20 C 7.371205 4.107574 2.352035 4.143889 4.594935 21 C 5.815784 3.384517 5.776327 4.225297 1.341761 22 C 1.715677 6.008867 10.127256 5.047029 5.827948 23 C 7.477852 3.588647 1.339949 4.991933 4.853694 24 C 3.981783 7.640129 11.095704 5.128422 6.697173 25 C 7.005381 4.996651 6.176244 4.080555 2.086464 26 C 4.700079 8.729888 12.400450 6.496705 7.835643 27 C 4.972679 8.056224 11.023339 4.852047 6.792813 28 C 6.075342 10.004803 13.501760 7.426227 8.880558 29 C 6.290379 9.420925 12.243666 6.033731 7.972460 30 C 6.757189 10.314038 13.429776 7.226439 8.940485 31 C 8.191414 11.713308 14.695144 8.465637 10.202674 32 H 2.790766 2.391113 6.066061 3.303855 4.043005 33 H 3.264379 3.868324 7.410942 2.535547 2.078897 34 H 3.211961 2.281869 6.429893 3.349660 2.061076 35 H 4.399552 4.973981 6.907494 2.505253 5.189723 36 H 4.821237 3.961938 5.432023 3.115255 5.133838 37 H 3.895941 4.682330 7.064036 3.834406 5.915791 38 H 5.156357 4.538008 6.324633 0.973335 2.546863 39 H 6.416620 4.489218 4.495013 2.347168 3.911337 40 H 6.950805 2.580444 2.607902 5.832193 4.985938 41 H 8.323833 5.190474 2.589806 4.773581 5.426119 42 H 5.672710 2.964898 5.832802 4.872213 2.128781 43 H 2.451909 6.815321 11.087126 6.078937 6.625116 44 H 7.961635 5.996067 6.595171 4.684083 3.127181 45 H 4.426134 8.702989 12.638388 6.986531 8.062709 46 H 4.903007 7.432149 10.096418 3.924679 6.124690 47 H 6.777015 10.866733 14.498531 8.465978 9.791803 48 H 7.116392 9.899064 12.362725 6.202044 8.290756 6 7 8 9 10 6 N 0.000000 7 N 5.224496 0.000000 8 N 7.048636 2.254052 0.000000 9 N 7.631561 10.971165 13.062829 0.000000 10 C 3.212457 2.970290 4.412053 10.389026 0.000000 11 C 2.487619 4.469450 5.834609 10.062027 1.555697 12 C 3.588976 2.427251 3.601519 10.472826 1.547698 13 C 4.647503 3.295341 4.151471 11.812297 1.531805 14 C 2.990258 5.402303 6.896301 10.073868 2.546316 15 C 1.295862 4.945263 6.475119 8.886212 2.534074 16 C 5.514250 4.082601 4.242117 12.926313 2.561825 17 C 5.450215 3.622387 4.528126 12.174101 2.550988 18 C 1.380530 6.095932 7.849727 6.880688 4.403992 19 C 6.839660 4.973412 4.702207 14.216118 3.854756 20 C 6.787316 4.591290 4.962995 13.524309 3.842113 21 C 6.099979 2.198836 1.322342 12.530410 3.526190 22 C 2.315449 6.489278 7.943237 7.780819 4.758678 23 C 7.361028 5.160364 5.023895 14.460588 4.321017 24 C 2.460084 6.871983 8.788211 5.405749 5.525366 25 C 6.531731 1.322062 1.355389 12.123209 4.072880 26 C 3.739970 8.065367 9.894020 4.848651 6.813000 27 C 2.839818 6.700600 8.798210 4.850145 5.587575 28 C 4.877713 8.957760 10.875297 3.525471 7.918457 29 C 4.224383 7.747015 9.885495 3.525982 6.888175 30 C 5.070190 8.814621 10.870686 2.613753 7.950086 31 C 6.474588 9.974367 12.056276 1.175323 9.280498 32 H 3.328322 4.934852 5.914391 10.957564 2.141120 33 H 3.032032 2.720180 4.205147 9.501114 2.159123 34 H 3.993319 3.302246 3.914641 11.079943 2.200476 35 H 2.747084 5.334992 7.092879 9.279565 2.808846 36 H 4.030042 5.490387 6.787604 11.034200 2.767842 37 H 3.213997 6.408798 7.849267 10.097502 3.494166 38 H 3.795946 2.055561 4.153874 9.750988 1.936688 39 H 5.212056 3.580000 4.910591 11.458906 2.723642 40 H 7.582696 5.776540 5.183179 15.067051 4.715461 41 H 7.523739 5.206634 5.608529 13.923048 4.717703 42 H 6.399083 3.226222 2.154565 13.087036 3.916058 43 H 3.358218 7.319092 8.669840 7.744092 5.769030 44 H 7.265437 2.101872 2.150596 12.371519 4.911219 45 H 4.093349 8.453637 10.123676 5.652269 7.097827 46 H 2.465603 5.940440 8.099672 5.669248 4.804729 47 H 5.843058 9.912505 11.767500 3.501618 8.899485 48 H 4.859418 7.898908 10.100616 3.501969 7.223138 11 12 13 14 15 11 C 0.000000 12 C 2.543501 0.000000 13 C 2.520985 2.530191 0.000000 14 C 1.530742 3.901700 3.061364 0.000000 15 C 1.507396 2.887794 3.860888 2.489336 0.000000 16 C 3.168059 3.064760 1.393498 3.845217 4.493251 17 C 3.547150 3.661409 1.395460 3.582306 4.887838 18 C 3.670682 4.421232 5.879426 4.268672 2.216339 19 C 4.441635 4.372760 2.449507 4.858551 5.828392 20 C 4.721659 4.816872 2.436657 4.642933 6.143765 21 C 4.798133 2.528262 3.431009 6.003417 5.392343 22 C 3.914215 4.501721 6.160258 4.777495 2.434862 23 C 5.056569 5.074933 2.789212 5.164638 6.511911 24 C 4.939016 5.568445 7.018390 5.309382 3.584901 25 C 5.598468 3.473291 4.011423 6.515583 6.179109 26 C 6.159490 6.711232 8.315196 6.569475 4.720821 27 C 5.221591 5.822856 7.023284 5.355877 4.125452 28 C 7.353788 7.850820 9.420109 7.641999 5.971493 29 C 6.584957 7.103938 8.297194 6.622811 5.511274 30 C 7.535536 8.021223 9.411564 7.664246 6.300670 31 C 8.919689 9.359537 10.720390 8.976163 7.721204 32 H 1.095122 2.808547 2.641933 2.159855 2.117423 33 H 2.859046 1.092782 3.454923 4.187235 2.640673 34 H 2.721573 1.089930 2.897610 4.204011 3.030291 35 H 2.159672 4.169284 3.512936 1.090448 2.735056 36 H 2.170108 4.239677 2.692368 1.092365 3.443190 37 H 2.162451 4.697532 4.010817 1.092030 2.723053 38 H 3.226757 2.447807 2.689057 3.764012 3.748125 39 H 3.732140 3.917093 2.133005 3.572947 4.906664 40 H 5.160358 5.044447 3.426020 5.651465 6.479048 41 H 5.602423 5.736521 3.423532 5.338359 6.998118 42 H 4.941723 2.861253 3.750669 6.230365 5.526601 43 H 4.949119 5.359231 7.156699 5.826505 3.494466 44 H 6.458152 4.456352 4.799053 7.242798 7.037124 45 H 6.335866 6.879786 8.581754 6.866989 4.840705 46 H 4.574784 5.216213 6.172070 4.609241 3.723660 47 H 8.291982 8.757912 10.407968 8.612763 6.867291 48 H 7.055798 7.542937 8.548803 6.960709 6.148662 16 17 18 19 20 16 C 0.000000 17 C 2.373093 0.000000 18 C 6.632838 6.767082 0.000000 19 C 1.383835 2.789406 7.990216 0.000000 20 C 2.755849 1.392027 8.106309 2.427810 0.000000 21 C 3.400469 4.186782 6.866048 4.128180 4.806652 22 C 6.649556 7.245632 1.368307 8.005051 8.519624 23 C 2.362505 2.386246 8.616431 1.386724 1.385422 24 C 7.909194 7.745133 1.475109 9.256572 9.116242 25 C 4.533638 4.157179 7.381250 5.131040 4.789964 26 C 9.123590 9.105417 2.508332 10.485343 10.472609 27 C 8.097392 7.515128 2.483866 9.393503 8.887294 28 C 10.319231 10.099281 3.779132 11.672385 11.477871 29 C 9.420650 8.686320 3.763374 10.698457 10.045874 30 C 10.451885 9.911859 4.266958 11.768805 11.284621 31 C 11.806172 11.137752 5.705372 13.107643 12.499164 32 H 2.765786 3.843552 4.315355 3.984761 4.808079 33 H 4.122905 4.471002 3.655118 5.449164 5.722704 34 H 2.942057 4.210600 4.675414 4.230278 5.210559 35 H 4.556283 3.776773 4.067123 5.573387 4.937226 36 H 3.387668 2.955374 5.334004 4.162815 3.801720 37 H 4.578003 4.587491 4.290630 5.535361 5.538874 38 H 3.964851 2.856942 4.913730 5.015730 4.170961 39 H 3.354534 1.083655 6.546287 3.873020 2.148846 40 H 2.153664 3.872017 8.654890 1.082655 3.413032 41 H 3.838871 2.167470 8.869563 3.400131 1.083191 42 H 3.332386 4.693521 7.090879 3.994742 5.204628 43 H 7.564764 8.280499 2.213349 8.911692 9.542865 44 H 5.408250 4.677203 8.122353 5.878121 5.193497 45 H 9.247007 9.497264 2.735758 10.612219 10.839411 46 H 7.328503 6.549950 2.671927 8.579539 7.910931 47 H 11.255363 11.132740 4.655777 12.617533 12.510104 48 H 9.760193 8.770358 4.633494 10.982215 10.094915 21 22 23 24 25 21 C 0.000000 22 C 6.832375 0.000000 23 C 4.757275 8.824131 0.000000 24 C 7.930351 2.537263 9.767596 0.000000 25 C 2.090772 7.697418 5.220371 8.159129 0.000000 26 C 9.009945 3.023629 11.071108 1.401141 9.319439 27 C 8.100187 3.767080 9.712852 1.400675 7.981777 28 C 10.086401 4.405659 12.173453 2.421831 10.193453 29 C 9.280299 4.948634 10.947487 2.421698 8.982257 30 C 10.207882 5.204406 12.117083 2.791996 10.039572 31 C 11.470515 6.618687 13.394359 4.230426 11.158636 32 H 4.770950 4.231481 4.836376 5.696982 5.925634 33 H 3.246705 3.812819 6.102508 4.687185 3.888026 34 H 2.643430 4.438433 5.189059 5.966542 4.134341 35 H 6.320258 4.867134 5.699748 4.857149 6.509528 36 H 5.985541 5.799222 4.305869 6.371839 6.460724 37 H 6.875942 4.680660 5.931833 5.329525 7.535700 38 H 3.771211 5.617522 5.061801 5.617861 3.252463 39 H 4.682364 7.215359 3.372762 7.353090 4.242788 40 H 4.579521 8.521585 2.162815 9.985159 5.828655 41 H 5.644108 9.387503 2.141176 9.781094 5.305481 42 H 1.081179 6.856257 4.881098 8.269478 3.151686 43 H 7.551330 1.079865 9.794393 2.942226 8.482457 44 H 3.134985 8.547160 5.754484 8.771605 1.080450 45 H 9.151624 2.727696 11.316411 2.161717 9.682818 46 H 7.458693 4.030322 8.801648 2.146146 7.225360 47 H 10.958827 5.069933 13.168297 3.406346 11.127619 48 H 9.612543 5.890974 11.099371 3.406475 9.090287 26 27 28 29 30 26 C 0.000000 27 C 2.416197 0.000000 28 C 1.385811 2.791099 0.000000 29 C 2.790257 1.386878 2.427755 0.000000 30 C 2.407523 2.408020 1.399990 1.398941 0.000000 31 C 3.722100 3.723228 2.455827 2.455827 1.438430 32 H 6.806898 6.149543 8.076323 7.528605 8.390786 33 H 5.784205 4.969411 6.883791 6.212900 7.067294 34 H 6.995063 6.436419 8.227673 7.757289 8.562707 35 H 6.180336 4.650281 7.119065 5.833681 6.969735 36 H 7.650755 6.339613 8.706381 7.574579 8.672340 37 H 6.464834 5.525824 7.556460 6.766604 7.687089 38 H 6.954088 5.264031 7.816293 6.353007 7.554049 39 H 8.743290 6.944005 9.629173 8.023228 9.308732 40 H 11.155762 10.228823 12.391222 11.560644 12.575923 41 H 11.162065 9.421669 12.093610 10.501225 11.792712 42 H 9.279776 8.600264 10.436001 9.835275 10.687525 43 H 2.916901 4.305170 4.248297 5.303658 5.278849 44 H 9.938214 8.450655 10.711261 9.342115 10.437763 45 H 1.084572 3.403675 2.134160 3.874705 3.386241 46 H 3.393897 1.083586 3.874600 2.149180 3.394932 47 H 2.149516 3.875181 1.084118 3.408316 2.156268 48 H 3.874441 2.150728 3.408209 1.084214 2.154819 31 32 33 34 35 31 C 0.000000 32 H 9.800267 0.000000 33 H 8.393301 3.331332 0.000000 34 H 9.941843 2.564308 1.782797 0.000000 35 H 8.218347 3.061713 4.263492 4.697367 0.000000 36 H 9.956526 2.504194 4.745635 4.523769 1.777708 37 H 8.999538 2.488940 4.907887 4.832397 1.774795 38 H 8.734673 4.038597 2.563252 3.505335 3.447270 39 H 10.465888 4.296839 4.512926 4.670445 3.443681 40 H 13.941275 4.520520 6.127621 4.696714 6.460252 41 H 12.943119 5.781927 6.577565 6.218203 5.488127 42 H 11.996958 4.679141 3.638099 2.535574 6.706023 43 H 6.621513 5.167925 4.627757 5.200082 5.929767 44 H 11.468599 6.865822 4.777394 5.186090 7.123819 45 H 4.587833 6.828891 5.986856 6.997409 6.638981 46 H 4.602101 5.586955 4.469092 5.938411 3.804615 47 H 2.673666 8.952937 7.777366 9.066938 8.135554 48 H 2.673174 8.063972 6.700773 8.298937 6.059532 36 37 38 39 40 36 H 0.000000 37 H 1.774223 0.000000 38 H 3.960358 4.799210 0.000000 39 H 3.086964 4.627416 2.395577 0.000000 40 H 4.984011 6.205799 5.991019 4.955610 0.000000 41 H 4.457016 6.227303 4.730988 2.502846 4.297047 42 H 6.206810 6.992300 4.582025 5.346475 4.208848 43 H 6.843949 5.658317 6.595323 8.270170 9.362011 44 H 7.147133 8.296800 3.770051 4.604799 6.604274 45 H 7.954299 6.669217 7.473266 9.247317 11.194789 46 H 5.518549 4.930131 4.346114 5.922221 9.466420 47 H 9.688793 8.464776 8.849546 10.688761 13.299291 48 H 7.826828 7.186665 6.447466 8.002017 11.900966 41 42 43 44 45 41 H 0.000000 42 H 6.128151 0.000000 43 H 10.429641 7.506808 0.000000 44 H 5.509708 4.167953 9.335390 0.000000 45 H 11.600544 9.299776 2.266591 10.380742 0.000000 46 H 8.399508 8.025379 4.774152 7.663169 4.294660 47 H 13.146891 11.261893 4.704636 11.655589 2.461961 48 H 10.445592 10.257714 6.323795 9.336046 4.958856 46 47 48 46 H 0.000000 47 H 4.958700 0.000000 48 H 2.485774 4.300618 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2892782 0.0617318 0.0598287 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3107.4032597679 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : TetraHydroFuran, Eps= 7.425700 Eps(inf)= 1.974025 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-44069.chk" B after Tr= 0.000428 0.000145 -0.000220 Rot= 1.000000 -0.000005 -0.000012 -0.000010 Ang= -0.00 deg. ExpMin= 1.17D-01 ExpMax= 2.19D+04 ExpMxC= 3.30D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 1009 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 1009 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= 41381388. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 2431. Iteration 1 A*A^-1 deviation from orthogonality is 2.33D-15 for 1473 493. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 723. Iteration 1 A^-1*A deviation from orthogonality is 3.02D-15 for 821 243. Error on total polarization charges = 0.00946 SCF Done: E(RM062X) = -1794.87932464 A.U. after 10 cycles NFock= 10 Conv=0.84D-08 -V/T= 2.0070 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000038746 0.000000603 0.000002569 2 9 0.000002114 -0.000003379 -0.000000205 3 9 0.000002763 0.000001717 0.000001088 4 8 0.000004823 -0.000002034 0.000005415 5 7 0.000010581 0.000006053 0.000015042 6 7 0.000003249 0.000006937 -0.000011955 7 7 -0.000000966 -0.000001727 0.000000239 8 7 0.000000688 -0.000004318 0.000005774 9 7 -0.035992303 -0.010327165 0.016840054 10 6 0.000001658 0.000003288 -0.000005534 11 6 -0.000000862 -0.000002040 -0.000004033 12 6 -0.000001953 -0.000004064 -0.000003365 13 6 -0.000003337 0.000007583 0.000006703 14 6 0.000007947 -0.000002425 -0.000001843 15 6 0.000018816 -0.000000318 -0.000016873 16 6 -0.000002031 0.000002993 0.000000217 17 6 0.000001293 -0.000005738 -0.000001974 18 6 0.000013810 0.000000593 -0.000043802 19 6 0.000000855 -0.000000431 0.000000368 20 6 0.000000599 0.000002523 0.000000273 21 6 -0.000007144 -0.000005113 -0.000000291 22 6 -0.000012349 -0.000000906 0.000027673 23 6 -0.000002641 0.000000182 -0.000000208 24 6 -0.000100308 -0.000023225 0.000046788 25 6 0.000000065 -0.000000987 0.000003828 26 6 0.000168593 0.000017683 -0.000007728 27 6 0.000101731 0.000058194 -0.000114411 28 6 -0.000012464 -0.000136902 0.000418414 29 6 -0.000373754 0.000029095 -0.000246210 30 6 0.000899920 0.000257507 -0.000415032 31 6 0.035218808 0.010110406 -0.016479932 32 1 -0.000007130 0.000001365 -0.000007157 33 1 0.000000018 0.000002375 -0.000000788 34 1 0.000002961 -0.000003405 0.000002165 35 1 -0.000002557 0.000003378 -0.000003780 36 1 0.000000454 0.000000602 0.000000676 37 1 0.000002018 0.000001302 -0.000004706 38 1 -0.000005416 0.000001775 -0.000001832 39 1 -0.000000998 0.000003405 0.000000479 40 1 0.000000319 -0.000001235 -0.000000131 41 1 -0.000000287 0.000002992 0.000000747 42 1 0.000001519 -0.000001210 0.000004657 43 1 0.000001819 -0.000004079 0.000003252 44 1 -0.000000358 0.000000964 0.000005806 45 1 0.000019660 0.000002100 -0.000013164 46 1 0.000013131 0.000005818 -0.000010933 47 1 -0.000009502 -0.000001043 -0.000006855 48 1 -0.000002595 0.000000308 0.000010515 ------------------------------------------------------------------- Cartesian Forces: Max 0.035992303 RMS 0.004788134 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.041057657 RMS 0.002547122 Search for a local minimum. Step number 211 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 63 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Use linear search instead of GDIIS. Skip linear search -- no minimum in search direction. Steepest descent instead of Quadratic search. Steepest descent step scaled to max of 0.05000. Iteration 1 RMS(Cart)= 0.00313869 RMS(Int)= 0.00000014 Iteration 2 RMS(Cart)= 0.00000028 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29785 0.00002 0.00000 0.00002 0.00002 3.29787 R2 3.24216 -0.00004 0.00000 -0.00005 -0.00005 3.24211 R3 2.55464 0.00000 0.00000 0.00000 0.00000 2.55464 R4 2.53214 -0.00000 0.00000 -0.00000 -0.00000 2.53213 R5 2.65869 -0.00000 0.00000 -0.00000 -0.00000 2.65869 R6 1.83934 0.00000 0.00000 0.00000 0.00000 1.83934 R7 2.54914 0.00000 0.00000 0.00000 0.00000 2.54914 R8 2.74125 -0.00000 0.00000 -0.00001 -0.00001 2.74124 R9 2.53556 0.00000 0.00000 0.00000 0.00000 2.53556 R10 2.44883 -0.00002 0.00000 -0.00003 -0.00003 2.44880 R11 2.60882 -0.00002 0.00000 -0.00002 -0.00002 2.60880 R12 2.49834 -0.00000 0.00000 -0.00000 -0.00000 2.49833 R13 2.49886 -0.00000 0.00000 -0.00000 -0.00000 2.49886 R14 2.56131 0.00000 0.00000 0.00000 0.00000 2.56132 R15 2.22104 -0.04106 0.00000 -0.05000 -0.05000 2.17104 R16 2.93984 -0.00000 0.00000 -0.00000 -0.00000 2.93984 R17 2.92473 0.00000 0.00000 0.00000 0.00000 2.92473 R18 2.89469 -0.00000 0.00000 -0.00000 -0.00000 2.89469 R19 2.89268 0.00000 0.00000 0.00000 0.00000 2.89268 R20 2.84857 -0.00000 0.00000 -0.00001 -0.00001 2.84856 R21 2.06948 -0.00000 0.00000 -0.00000 -0.00000 2.06948 R22 2.06506 0.00000 0.00000 0.00000 0.00000 2.06506 R23 2.05967 0.00000 0.00000 0.00000 0.00000 2.05967 R24 2.63333 -0.00000 0.00000 -0.00000 -0.00000 2.63333 R25 2.63704 0.00000 0.00000 0.00000 0.00000 2.63704 R26 2.06065 0.00000 0.00000 0.00000 0.00000 2.06065 R27 2.06427 -0.00000 0.00000 -0.00000 -0.00000 2.06427 R28 2.06364 -0.00000 0.00000 -0.00000 -0.00000 2.06364 R29 2.61507 -0.00000 0.00000 -0.00000 -0.00000 2.61507 R30 2.63055 -0.00000 0.00000 -0.00000 -0.00000 2.63055 R31 2.04781 -0.00000 0.00000 -0.00000 -0.00000 2.04781 R32 2.58573 0.00001 0.00000 0.00002 0.00002 2.58574 R33 2.78755 -0.00008 0.00000 -0.00010 -0.00010 2.78746 R34 2.62053 0.00000 0.00000 0.00000 0.00000 2.62053 R35 2.04592 -0.00000 0.00000 -0.00000 -0.00000 2.04592 R36 2.61807 0.00000 0.00000 0.00000 0.00000 2.61807 R37 2.04693 -0.00000 0.00000 -0.00000 -0.00000 2.04693 R38 2.04313 0.00000 0.00000 0.00000 0.00000 2.04313 R39 2.04065 0.00000 0.00000 0.00001 0.00001 2.04065 R40 2.64777 0.00013 0.00000 0.00015 0.00015 2.64793 R41 2.64689 0.00012 0.00000 0.00015 0.00015 2.64704 R42 2.04175 -0.00000 0.00000 -0.00000 -0.00000 2.04175 R43 2.61880 -0.00016 0.00000 -0.00019 -0.00019 2.61861 R44 2.04954 -0.00001 0.00000 -0.00002 -0.00002 2.04953 R45 2.62082 -0.00015 0.00000 -0.00019 -0.00019 2.62063 R46 2.04768 -0.00001 0.00000 -0.00001 -0.00001 2.04767 R47 2.64560 0.00030 0.00000 0.00037 0.00037 2.64597 R48 2.04869 -0.00001 0.00000 -0.00001 -0.00001 2.04867 R49 2.64362 0.00031 0.00000 0.00038 0.00038 2.64399 R50 2.04887 -0.00001 0.00000 -0.00001 -0.00001 2.04885 R51 2.71824 -0.00088 0.00000 -0.00107 -0.00107 2.71717 A1 1.56069 0.00000 0.00000 0.00001 0.00001 1.56070 A2 1.87638 -0.00000 0.00000 -0.00000 -0.00000 1.87638 A3 2.09760 -0.00000 0.00000 -0.00000 -0.00000 2.09759 A4 1.91305 0.00000 0.00000 0.00000 0.00000 1.91306 A5 2.26402 0.00000 0.00000 0.00000 0.00000 2.26402 A6 1.95077 -0.00002 0.00000 -0.00003 -0.00003 1.95074 A7 1.79294 -0.00000 0.00000 -0.00000 -0.00000 1.79293 A8 1.79177 0.00000 0.00000 0.00000 0.00000 1.79177 A9 1.87142 -0.00000 0.00000 -0.00000 -0.00000 1.87142 A10 1.90143 -0.00000 0.00000 -0.00000 -0.00000 1.90143 A11 1.92966 0.00000 0.00000 0.00000 0.00000 1.92967 A12 1.92137 0.00000 0.00000 0.00000 0.00000 1.92138 A13 1.91065 -0.00000 0.00000 -0.00000 -0.00000 1.91064 A14 1.92849 -0.00000 0.00000 -0.00000 -0.00000 1.92849 A15 1.94036 0.00000 0.00000 0.00000 0.00000 1.94037 A16 1.94837 -0.00000 0.00000 -0.00000 -0.00000 1.94837 A17 1.85791 0.00000 0.00000 0.00000 0.00000 1.85791 A18 1.92055 -0.00000 0.00000 -0.00000 -0.00000 1.92055 A19 1.91220 -0.00000 0.00000 -0.00000 -0.00000 1.91220 A20 1.88231 0.00000 0.00000 0.00000 0.00000 1.88232 A21 1.92777 -0.00000 0.00000 -0.00000 -0.00000 1.92777 A22 1.89947 -0.00000 0.00000 -0.00000 -0.00000 1.89947 A23 1.87787 0.00000 0.00000 0.00000 0.00000 1.87787 A24 1.89336 0.00000 0.00000 0.00000 0.00000 1.89336 A25 1.95315 0.00000 0.00000 0.00000 0.00000 1.95315 A26 1.91162 -0.00000 0.00000 -0.00000 -0.00000 1.91162 A27 2.13273 -0.00000 0.00000 -0.00000 -0.00000 2.13272 A28 2.11511 0.00000 0.00000 0.00000 0.00000 2.11511 A29 2.03535 0.00000 0.00000 0.00000 0.00000 2.03535 A30 1.91672 0.00000 0.00000 0.00000 0.00000 1.91672 A31 1.92915 -0.00000 0.00000 -0.00000 -0.00000 1.92915 A32 1.91892 0.00000 0.00000 0.00000 0.00000 1.91892 A33 1.90343 0.00000 0.00000 0.00000 0.00000 1.90343 A34 1.89927 -0.00000 0.00000 -0.00000 -0.00000 1.89927 A35 1.89592 0.00000 0.00000 0.00000 0.00000 1.89592 A36 1.98865 0.00001 0.00000 0.00001 0.00001 1.98866 A37 2.11414 0.00000 0.00000 0.00000 0.00000 2.11414 A38 2.18039 -0.00001 0.00000 -0.00001 -0.00001 2.18038 A39 2.07459 -0.00000 0.00000 -0.00000 -0.00000 2.07459 A40 2.04854 0.00000 0.00000 0.00000 0.00000 2.04854 A41 2.16002 -0.00000 0.00000 -0.00000 -0.00000 2.16002 A42 2.12733 -0.00000 0.00000 -0.00000 -0.00000 2.12733 A43 2.06257 0.00000 0.00000 0.00000 0.00000 2.06257 A44 2.09325 0.00000 0.00000 0.00000 0.00000 2.09325 A45 2.00320 0.00003 0.00000 0.00004 0.00004 2.00324 A46 2.07572 -0.00002 0.00000 -0.00003 -0.00003 2.07569 A47 2.20424 -0.00001 0.00000 -0.00001 -0.00001 2.20423 A48 2.04233 -0.00000 0.00000 -0.00000 -0.00000 2.04233 A49 2.11491 0.00000 0.00000 0.00000 0.00000 2.11491 A50 2.12594 0.00000 0.00000 0.00000 0.00000 2.12594 A51 2.06721 -0.00000 0.00000 -0.00000 -0.00000 2.06721 A52 2.12494 -0.00000 0.00000 -0.00000 -0.00000 2.12494 A53 2.09104 0.00000 0.00000 0.00000 0.00000 2.09104 A54 1.92546 -0.00000 0.00000 -0.00000 -0.00000 1.92546 A55 2.13947 0.00000 0.00000 0.00000 0.00000 2.13947 A56 2.21823 0.00000 0.00000 0.00000 0.00000 2.21823 A57 1.92144 -0.00002 0.00000 -0.00002 -0.00002 1.92142 A58 2.10989 0.00001 0.00000 0.00001 0.00001 2.10990 A59 2.25182 0.00001 0.00000 0.00002 0.00002 2.25183 A60 2.06681 -0.00000 0.00000 -0.00000 -0.00000 2.06681 A61 2.08225 -0.00000 0.00000 -0.00000 -0.00000 2.08225 A62 2.13413 0.00000 0.00000 0.00000 0.00000 2.13413 A63 2.11852 -0.00004 0.00000 -0.00004 -0.00004 2.11847 A64 2.08481 -0.00006 0.00000 -0.00007 -0.00007 2.08474 A65 2.07986 0.00009 0.00000 0.00011 0.00011 2.07997 A66 2.00136 0.00000 0.00000 0.00000 0.00000 2.00136 A67 2.12466 -0.00000 0.00000 -0.00000 -0.00000 2.12466 A68 2.15715 0.00000 0.00000 0.00000 0.00000 2.15715 A69 2.10629 0.00001 0.00000 0.00001 0.00001 2.10631 A70 2.09968 0.00001 0.00000 0.00002 0.00002 2.09970 A71 2.07714 -0.00002 0.00000 -0.00003 -0.00003 2.07711 A72 2.10535 0.00001 0.00000 0.00001 0.00001 2.10536 A73 2.07628 0.00001 0.00000 0.00001 0.00001 2.07630 A74 2.10155 -0.00002 0.00000 -0.00003 -0.00003 2.10152 A75 2.08715 -0.00009 0.00000 -0.00011 -0.00011 2.08704 A76 2.10297 0.00004 0.00000 0.00005 0.00005 2.10302 A77 2.09305 0.00005 0.00000 0.00006 0.00006 2.09311 A78 2.08784 -0.00009 0.00000 -0.00011 -0.00011 2.08773 A79 2.10325 0.00005 0.00000 0.00005 0.00005 2.10331 A80 2.09209 0.00005 0.00000 0.00006 0.00006 2.09215 A81 2.09985 0.00007 0.00000 0.00009 0.00009 2.09994 A82 2.09103 -0.00004 0.00000 -0.00005 -0.00005 2.09098 A83 2.09230 -0.00003 0.00000 -0.00004 -0.00004 2.09226 A84 3.14138 -0.00000 0.00000 -0.00000 -0.00000 3.14138 A85 3.14154 -0.00000 0.00000 -0.00000 -0.00000 3.14154 D1 0.00634 -0.00000 0.00000 -0.00000 -0.00000 0.00633 D2 -3.13702 -0.00000 0.00000 -0.00000 -0.00000 -3.13702 D3 -0.00627 0.00000 0.00000 0.00000 0.00000 -0.00627 D4 3.12701 -0.00000 0.00000 -0.00000 -0.00000 3.12701 D5 -2.89471 -0.00000 0.00000 -0.00001 -0.00001 -2.89472 D6 -0.81576 -0.00000 0.00000 -0.00000 -0.00000 -0.81576 D7 1.30669 -0.00000 0.00000 -0.00000 -0.00000 1.30669 D8 3.02917 -0.00000 0.00000 -0.00000 -0.00000 3.02916 D9 0.01430 0.00000 0.00000 0.00000 0.00000 0.01430 D10 -1.02104 0.00000 0.00000 0.00000 0.00000 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0.00000 0.02095 D103 0.00794 0.00000 0.00000 0.00000 0.00000 0.00794 D104 -3.12075 0.00000 0.00000 0.00000 0.00000 -3.12075 D105 3.13515 -0.00000 0.00000 -0.00000 -0.00000 3.13515 D106 -0.00375 -0.00000 0.00000 -0.00000 -0.00000 -0.00375 D107 -0.00634 -0.00000 0.00000 -0.00000 -0.00000 -0.00634 D108 3.13795 -0.00000 0.00000 -0.00000 -0.00000 3.13795 D109 -0.00424 0.00000 0.00000 0.00000 0.00000 -0.00424 D110 -3.13943 0.00000 0.00000 0.00000 0.00000 -3.13943 D111 3.12461 -0.00000 0.00000 -0.00000 -0.00000 3.12461 D112 -0.01058 -0.00000 0.00000 -0.00000 -0.00000 -0.01058 D113 0.00109 0.00000 0.00000 0.00000 0.00000 0.00109 D114 -3.13892 0.00000 0.00000 0.00000 0.00000 -3.13892 D115 3.13995 0.00000 0.00000 0.00000 0.00000 3.13995 D116 -0.00006 0.00000 0.00000 0.00000 0.00000 -0.00006 D117 -0.00112 -0.00000 0.00000 -0.00000 -0.00000 -0.00112 D118 -3.13966 -0.00000 0.00000 -0.00000 -0.00000 -3.13966 D119 3.13411 -0.00000 0.00000 -0.00000 -0.00000 3.13411 D120 -0.00443 -0.00000 0.00000 -0.00000 -0.00000 -0.00443 D121 0.00268 0.00000 0.00000 0.00000 0.00000 0.00268 D122 3.14122 0.00000 0.00000 0.00000 0.00000 3.14122 D123 -3.14048 -0.00000 0.00000 -0.00000 -0.00000 -3.14048 D124 -0.00194 0.00000 0.00000 0.00000 0.00000 -0.00194 Item Value Threshold Converged? Maximum Force 0.041058 0.000002 NO RMS Force 0.002547 0.000001 NO Maximum Displacement 0.044421 0.000006 NO RMS Displacement 0.003139 0.000004 NO Predicted change in Energy=-1.965735D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.754859 -1.551964 2.612658 2 9 0 -3.554844 -0.921940 1.741377 3 9 0 -6.939248 -0.985621 -1.489043 4 8 0 -0.783804 0.306158 -1.223242 5 7 0 -2.201066 2.003578 0.785767 6 7 0 1.568723 -1.038771 0.238948 7 7 0 -1.991838 2.743004 -0.322895 8 7 0 -3.826424 3.466158 0.768938 9 7 0 8.686142 0.779174 -1.728077 10 6 0 -1.506163 -0.180142 -0.118198 11 6 0 -0.867491 -1.539403 0.287636 12 6 0 -1.385524 0.832502 1.046006 13 6 0 -2.976232 -0.397427 -0.489828 14 6 0 -0.780498 -2.488903 -0.909884 15 6 0 0.497862 -1.351614 0.898194 16 6 0 -3.934401 -0.762835 0.453689 17 6 0 -3.420715 -0.238467 -1.803021 18 6 0 2.667695 -0.933241 1.067775 19 6 0 -5.270000 -0.966541 0.154234 20 6 0 -4.752651 -0.433935 -2.157248 21 6 0 -3.303918 2.437424 1.414908 22 6 0 2.413499 -1.173726 2.390589 23 6 0 -5.652529 -0.794672 -1.167559 24 6 0 3.972398 -0.574422 0.480580 25 6 0 -2.990283 3.608886 -0.288218 26 6 0 5.155740 -0.657248 1.226412 27 6 0 4.032930 -0.141362 -0.850173 28 6 0 6.372532 -0.307476 0.663144 29 6 0 5.245450 0.209398 -1.424556 30 6 0 6.418784 0.128175 -0.666739 31 6 0 7.679061 0.490045 -1.256822 32 1 0 -1.520500 -1.972800 1.052514 33 1 0 -0.340710 1.141690 1.129319 34 1 0 -1.715539 0.404957 1.992707 35 1 0 -0.119441 -2.068066 -1.668156 36 1 0 -1.769337 -2.646522 -1.346475 37 1 0 -0.381803 -3.454429 -0.591558 38 1 0 -1.022041 1.242681 -1.339657 39 1 0 -2.694947 0.037163 -2.559061 40 1 0 -5.980263 -1.245813 0.922138 41 1 0 -5.094952 -0.311540 -3.177617 42 1 0 -3.672563 1.982770 2.323941 43 1 0 3.092232 -1.142738 3.229920 44 1 0 -3.111651 4.367075 -1.048345 45 1 0 5.132620 -1.008627 2.252218 46 1 0 3.116207 -0.081858 -1.424829 47 1 0 7.286472 -0.374628 1.242367 48 1 0 5.289772 0.546706 -2.454004 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.441802 0.000000 3 F 8.737504 4.679087 0.000000 4 O 4.531471 4.239794 6.295143 0.000000 5 N 4.971609 3.362225 6.046523 2.987638 0.000000 6 N 2.561297 5.340589 8.681840 3.079159 4.875060 7 N 5.882904 4.487317 6.303920 2.864993 1.348947 8 N 7.040526 4.502754 5.882728 4.817874 2.186599 9 N 9.337100 12.836380 15.726552 9.495182 11.240546 10 C 3.801538 2.864503 5.660956 1.406916 2.463468 11 C 2.835119 3.117129 6.350551 2.386598 3.818281 12 C 3.566695 2.875336 6.369921 2.405948 1.450604 13 C 4.987927 2.363933 4.129152 2.416541 2.827163 14 C 3.955183 4.145064 6.365963 2.812574 5.007557 15 C 1.745157 4.161731 7.819428 2.981839 4.307454 16 C 5.222358 1.351858 3.585101 3.725735 3.281428 17 C 6.217629 3.612185 3.610664 2.754280 3.635400 18 C 2.535434 6.258903 9.941500 4.324085 5.692913 19 C 6.533414 2.337258 2.342458 4.862423 4.317267 20 C 7.371205 4.107575 2.352033 4.143893 4.594932 21 C 5.815797 3.384505 5.776313 4.225294 1.341762 22 C 1.715653 6.008826 10.127231 5.047037 5.827943 23 C 7.477844 3.588647 1.339947 4.991934 4.853688 24 C 3.981696 7.640010 11.095608 5.128342 6.697080 25 C 7.005394 4.996636 6.176229 4.080543 2.086462 26 C 4.699995 8.729807 12.400413 6.496702 7.835607 27 C 4.972599 8.056038 11.023140 4.851843 6.792626 28 C 6.075163 10.004646 13.501676 7.426179 8.880460 29 C 6.290223 9.420628 12.243329 6.033391 7.972152 30 C 6.757023 10.313827 13.429585 7.226247 8.940286 31 C 8.190681 11.712537 14.694437 8.464930 10.201954 32 H 2.790772 2.391108 6.066042 3.303852 4.043007 33 H 3.264404 3.868312 7.410936 2.535545 2.078894 34 H 3.211969 2.281856 6.429886 3.349659 2.061074 35 H 4.399560 4.973984 6.907498 2.505248 5.189719 36 H 4.821240 3.961950 5.432025 3.115249 5.133836 37 H 3.895943 4.682337 7.064034 3.834402 5.915790 38 H 5.156375 4.538000 6.324633 0.973336 2.546859 39 H 6.416632 4.489217 4.495010 2.347176 3.911340 40 H 6.950788 2.580446 2.607901 5.832191 4.985927 41 H 8.323835 5.190474 2.589805 4.773587 5.426118 42 H 5.672721 2.964891 5.832789 4.872213 2.128782 43 H 2.451895 6.815286 11.087104 6.078948 6.625118 44 H 7.961649 5.996052 6.595155 4.684069 3.127179 45 H 4.426051 8.702902 12.638336 6.986526 8.062679 46 H 4.902905 7.431926 10.096191 3.924446 6.124472 47 H 6.776857 10.866586 14.498449 8.465935 9.791717 48 H 7.116243 9.898757 12.362367 6.201691 8.290431 6 7 8 9 10 6 N 0.000000 7 N 5.224470 0.000000 8 N 7.048609 2.254053 0.000000 9 N 7.604720 10.947622 13.039144 0.000000 10 C 3.212433 2.970280 4.412043 10.363160 0.000000 11 C 2.487598 4.469442 5.834602 10.035477 1.555697 12 C 3.588953 2.427246 3.601514 10.446858 1.547699 13 C 4.647479 3.295330 4.151458 11.786799 1.531804 14 C 2.990240 5.402291 6.896293 10.048236 2.546318 15 C 1.295847 4.945256 6.475112 8.859204 2.534071 16 C 5.514221 4.082590 4.242102 12.900232 2.561820 17 C 5.450195 3.622379 4.528114 12.149782 2.550988 18 C 1.380518 6.095899 7.849687 6.853529 4.403951 19 C 6.839630 4.973401 4.702190 14.190297 3.854752 20 C 6.787294 4.591283 4.962982 13.500259 3.842112 21 C 6.099955 2.198839 1.322340 12.505587 3.526187 22 C 2.315474 6.489281 7.943231 7.753921 4.758674 23 C 7.361001 5.160355 5.023878 14.435673 4.321013 24 C 2.460011 6.871899 8.788121 5.378641 5.525271 25 C 6.531705 1.322062 1.355390 12.100387 4.072868 26 C 3.739964 8.065354 9.893989 4.822453 6.812970 27 C 2.839690 6.700404 8.798020 4.823950 5.587382 28 C 4.877634 8.957700 10.875210 3.500220 7.918367 29 C 4.224156 7.746687 9.885181 3.500733 6.887859 30 C 5.070022 8.814427 10.870491 2.586726 7.949890 31 C 6.473858 9.973682 12.055585 1.148864 9.279761 32 H 3.328303 4.934847 5.914386 10.930718 2.141120 33 H 3.032014 2.720175 4.205143 9.475242 2.159124 34 H 3.993295 3.302244 3.914639 11.053472 2.200478 35 H 2.747070 5.334978 7.092868 9.254656 2.808847 36 H 4.030021 5.490374 6.787594 11.008999 2.767843 37 H 3.213984 6.408788 7.849260 10.071876 3.494168 38 H 3.795929 2.055549 4.153864 9.727000 1.936688 39 H 5.212041 3.579996 4.910582 11.435484 2.723644 40 H 7.582665 5.776529 5.183161 15.040866 4.715456 41 H 7.523719 5.206630 5.608517 13.899978 4.717702 42 H 6.399061 3.226225 2.154564 13.061588 3.916059 43 H 3.358244 7.319102 8.669842 7.717987 5.769031 44 H 7.265411 2.101872 2.150597 12.350020 4.911206 45 H 4.093351 8.453629 10.123650 5.627300 7.097795 46 H 2.465470 5.940221 8.099453 5.644246 4.804503 47 H 5.842995 9.912452 11.767422 3.480499 8.899404 48 H 4.859211 7.898557 10.100277 3.480853 7.222814 11 12 13 14 15 11 C 0.000000 12 C 2.543505 0.000000 13 C 2.520982 2.530190 0.000000 14 C 1.530742 3.901704 3.061367 0.000000 15 C 1.507393 2.887793 3.860881 2.489332 0.000000 16 C 3.168054 3.064753 1.393497 3.845223 4.493239 17 C 3.547145 3.661411 1.395461 3.582304 4.887832 18 C 3.670639 4.421188 5.879382 4.268636 2.216296 19 C 4.441628 4.372753 2.449506 4.858556 5.828378 20 C 4.721651 4.816871 2.436655 4.642932 6.143757 21 C 4.798132 2.528261 3.431003 6.003416 5.392340 22 C 3.914208 4.501714 6.160247 4.777492 2.434862 23 C 5.056561 5.074928 2.789209 5.164640 6.511899 24 C 4.938921 5.568345 7.018296 5.309298 3.584805 25 C 5.598459 3.473286 4.011408 6.515570 6.179101 26 C 6.159448 6.711187 8.315164 6.569447 4.720773 27 C 5.221422 5.822675 7.023088 5.355707 4.125312 28 C 7.353678 7.850704 9.420022 7.641915 5.971367 29 C 6.584676 7.103644 8.296868 6.622520 5.511036 30 C 7.535347 8.021022 9.411370 7.664064 6.300485 31 C 8.918944 9.358792 10.719662 8.975446 7.720455 32 H 1.095122 2.808555 2.641926 2.159854 2.117421 33 H 2.859053 1.092782 3.454923 4.187238 2.640679 34 H 2.721579 1.089930 2.897611 4.204018 3.030288 35 H 2.159673 4.169285 3.512940 1.090448 2.735054 36 H 2.170105 4.239679 2.692372 1.092364 3.443184 37 H 2.162452 4.697536 4.010819 1.092029 2.723050 38 H 3.226757 2.447805 2.689057 3.764009 3.748125 39 H 3.732136 3.917098 2.133006 3.572942 4.906663 40 H 5.160351 5.044439 3.426019 5.651472 6.479033 41 H 5.602415 5.736521 3.423530 5.338356 6.998111 42 H 4.941727 2.861255 3.750668 6.230371 5.526600 43 H 4.949119 5.359230 7.156694 5.826506 3.494471 44 H 6.458140 4.456346 4.799037 7.242781 7.037115 45 H 6.335821 6.879746 8.581716 6.866954 4.840661 46 H 4.574584 5.216000 6.171841 4.609050 3.723499 47 H 8.291883 8.757810 10.407887 8.612685 6.867182 48 H 7.055518 7.542634 8.548462 6.960418 6.148435 16 17 18 19 20 16 C 0.000000 17 C 2.373094 0.000000 18 C 6.632783 6.767047 0.000000 19 C 1.383834 2.789407 7.990161 0.000000 20 C 2.755849 1.392027 8.106270 2.427811 0.000000 21 C 3.400458 4.186778 6.866007 4.128166 4.806645 22 C 6.649530 7.245629 1.368316 8.005022 8.519614 23 C 2.362504 2.386245 8.616383 1.386724 1.385422 24 C 7.909089 7.745051 1.475059 9.256467 9.116159 25 C 4.533623 4.157166 7.381216 5.131024 4.789950 26 C 9.123536 9.105406 2.508327 10.485289 10.472595 27 C 8.097199 7.514930 2.483840 9.393309 8.887096 28 C 10.319112 10.099229 3.779037 11.672271 11.477818 29 C 9.420335 8.685980 3.763264 10.698136 10.045534 30 C 10.451684 9.911676 4.266827 11.768606 11.284439 31 C 11.805425 11.137060 5.704672 13.106903 12.498479 32 H 2.765777 3.843541 4.315309 3.984748 4.808064 33 H 4.122900 4.471005 3.655082 5.449158 5.722704 34 H 2.942051 4.210603 4.675363 4.230270 5.210559 35 H 4.556289 3.776775 4.067097 5.573394 4.937229 36 H 3.387678 2.955370 5.333965 4.162824 3.801718 37 H 4.578009 4.587487 4.290596 5.535365 5.538870 38 H 3.964848 2.856947 4.913707 5.015728 4.170965 39 H 3.354535 1.083655 6.546262 3.873021 2.148845 40 H 2.153663 3.872017 8.654830 1.082655 3.413033 41 H 3.838870 2.167469 8.869529 3.400132 1.083191 42 H 3.332379 4.693521 7.090835 3.994731 5.204624 43 H 7.564744 8.280500 2.213367 8.911667 9.542860 44 H 5.408234 4.677186 8.122323 5.878105 5.193481 45 H 9.246944 9.497244 2.735771 10.612154 10.839384 46 H 7.328276 6.549726 2.671907 8.579311 7.910709 47 H 11.255252 11.132690 4.655710 12.617424 12.510052 48 H 9.759864 8.769999 4.633407 10.981877 10.094553 21 22 23 24 25 21 C 0.000000 22 C 6.832366 0.000000 23 C 4.757263 8.824110 0.000000 24 C 7.930256 2.537217 9.767502 0.000000 25 C 2.090773 7.697418 5.220356 8.159047 0.000000 26 C 9.009902 3.023565 11.071073 1.401222 9.319425 27 C 8.100004 3.767077 9.712654 1.400752 7.981583 28 C 10.086293 4.405496 12.173369 2.421824 10.193394 29 C 9.279998 4.948567 10.947153 2.421689 8.981931 30 C 10.207685 5.204278 12.116892 2.791915 10.039381 31 C 11.469798 6.617998 13.393646 4.229777 11.157969 32 H 4.770952 4.231467 4.836360 5.696885 5.925626 33 H 3.246704 3.812823 6.102505 4.687089 3.888021 34 H 2.643430 4.438413 5.189054 5.966435 4.134338 35 H 6.320255 4.867139 5.699753 4.857076 6.509512 36 H 5.985540 5.799215 4.305873 6.371753 6.460708 37 H 6.875943 4.680654 5.931833 5.329444 7.535689 38 H 3.771207 5.617534 5.061802 5.617788 3.252450 39 H 4.682364 7.215366 3.372761 7.353022 4.242777 40 H 4.579506 8.521548 2.162816 9.985049 5.828640 41 H 5.644103 9.387498 2.141177 9.781020 5.305469 42 H 1.081179 6.856242 4.881088 8.269379 3.151687 43 H 7.551329 1.079868 9.794377 2.942201 8.482465 44 H 3.134986 8.547164 5.754468 8.771530 1.080450 45 H 9.151586 2.727640 11.316364 2.161793 9.682809 46 H 7.458478 4.030309 8.801421 2.146221 7.225143 47 H 10.958730 5.069797 13.168217 3.406366 11.127568 48 H 9.612222 5.890918 11.099018 3.406492 9.089933 26 27 28 29 30 26 C 0.000000 27 C 2.416412 0.000000 28 C 1.385711 2.791318 0.000000 29 C 2.790475 1.386779 2.428160 0.000000 30 C 2.407528 2.408028 1.400185 1.399141 0.000000 31 C 3.721543 3.722676 2.455469 2.455475 1.437862 32 H 6.806842 6.149387 8.076191 7.528343 8.390599 33 H 5.784165 4.969239 6.883678 6.212619 7.067093 34 H 6.994995 6.436251 8.227526 7.757016 8.562504 35 H 6.180329 4.650104 7.119013 5.833374 6.969555 36 H 7.650728 6.339435 8.706304 7.574273 8.672157 37 H 6.464798 5.525681 7.556363 6.766350 7.686916 38 H 6.954093 5.263829 7.816259 6.352663 7.553861 39 H 8.743300 6.943809 9.629151 8.022884 9.308558 40 H 11.155696 10.228632 12.391089 11.560331 12.575720 41 H 11.162064 9.421475 12.093579 10.500882 11.792539 42 H 9.279719 8.600090 10.435871 9.834990 10.687327 43 H 2.916815 4.305209 4.248102 5.303656 5.278742 44 H 9.938213 8.450461 10.711224 9.341785 10.437580 45 H 1.084564 3.403864 2.134045 3.874916 3.386272 46 H 3.394090 1.083582 3.874814 2.149072 3.394971 47 H 2.149453 3.875393 1.084111 3.408714 2.156473 48 H 3.874652 2.150666 3.408607 1.084207 2.155029 31 32 33 34 35 31 C 0.000000 32 H 9.799519 0.000000 33 H 8.392559 3.331343 0.000000 34 H 9.941086 2.564319 1.782798 0.000000 35 H 8.217650 3.061713 4.263491 4.697371 0.000000 36 H 9.955818 2.504190 4.745637 4.523777 1.777708 37 H 8.998832 2.488941 4.907893 4.832405 1.774795 38 H 8.733985 4.038596 2.563250 3.505334 3.447266 39 H 10.465226 4.296831 4.512932 4.670450 3.443680 40 H 13.940524 4.520508 6.127613 4.696704 6.460259 41 H 12.942465 5.781911 6.577567 6.218203 5.488129 42 H 11.996227 4.679149 3.638101 2.535577 6.706026 43 H 6.620864 5.167920 4.627767 5.200069 5.929774 44 H 11.467967 6.865812 4.777388 5.186087 7.123799 45 H 4.587346 6.828830 5.986828 6.997346 6.638967 46 H 4.601623 5.586765 4.468894 5.938208 3.804425 47 H 2.673524 8.952818 7.777269 9.066806 8.135504 48 H 2.673042 8.063708 6.700488 8.298658 6.059223 36 37 38 39 40 36 H 0.000000 37 H 1.774222 0.000000 38 H 3.960353 4.799207 0.000000 39 H 3.086954 4.627409 2.395586 0.000000 40 H 4.984023 6.205805 5.991016 4.955610 0.000000 41 H 4.457010 6.227297 4.730994 2.502845 4.297048 42 H 6.206816 6.992308 4.582024 5.346478 4.208834 43 H 6.843946 5.658314 6.595339 8.270182 9.361978 44 H 7.147113 8.296785 3.770035 4.604784 6.604259 45 H 7.954262 6.669172 7.473272 9.247317 11.194710 46 H 5.518349 4.929974 4.345889 5.922006 9.466193 47 H 9.688719 8.464685 8.849515 10.688739 13.299164 48 H 7.826516 7.186414 6.447103 8.001650 11.900637 41 42 43 44 45 41 H 0.000000 42 H 6.128147 0.000000 43 H 10.429640 7.506800 0.000000 44 H 5.509693 4.167954 9.335403 0.000000 45 H 11.600528 9.299722 2.266511 10.380745 0.000000 46 H 8.399295 8.025170 4.774173 7.662959 4.294821 47 H 13.146859 11.261775 4.704468 11.655559 2.461876 48 H 10.445224 10.257411 6.323796 9.335684 4.959060 46 47 48 46 H 0.000000 47 H 4.958907 0.000000 48 H 2.485695 4.301026 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2894246 0.0617792 0.0598763 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3108.2809096154 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : TetraHydroFuran, Eps= 7.425700 Eps(inf)= 1.974025 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-44069.chk" B after Tr= -0.000429 -0.000143 0.000224 Rot= 1.000000 0.000005 0.000012 0.000010 Ang= 0.00 deg. ExpMin= 1.17D-01 ExpMax= 2.19D+04 ExpMxC= 3.30D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 1009 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 1009 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= 41381388. Iteration 1 A*A^-1 deviation from unit magnitude is 3.89D-15 for 594. Iteration 1 A*A^-1 deviation from orthogonality is 2.12D-15 for 1311 825. Iteration 1 A^-1*A deviation from unit magnitude is 3.44D-15 for 594. Iteration 1 A^-1*A deviation from orthogonality is 2.75D-15 for 3356 2812. EnCoef did 1 forward-backward iterations Error on total polarization charges = 0.00945 SCF Done: E(RM062X) = -1794.87981436 A.U. after 10 cycles NFock= 10 Conv=0.79D-08 -V/T= 2.0070 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000019645 -0.000012830 -0.000005940 2 9 -0.000000158 -0.000003189 -0.000000672 3 9 -0.000001936 0.000001136 -0.000000164 4 8 0.000001444 0.000003713 0.000000496 5 7 0.000008000 0.000008867 0.000013818 6 7 -0.000001565 -0.000003919 0.000004244 7 7 -0.000003004 -0.000001261 0.000003174 8 7 -0.000001529 -0.000000419 0.000003521 9 7 0.020417033 0.005864140 -0.009555906 10 6 0.000003226 -0.000003655 -0.000003438 11 6 0.000002863 -0.000001343 -0.000001656 12 6 0.000001384 -0.000007721 -0.000002102 13 6 -0.000002391 0.000010927 0.000004981 14 6 0.000003138 0.000001062 -0.000001262 15 6 -0.000013393 -0.000010252 0.000017408 16 6 0.000000021 0.000002843 0.000000826 17 6 0.000000975 -0.000005814 -0.000000466 18 6 -0.000005815 -0.000009396 0.000021877 19 6 -0.000000354 -0.000000640 -0.000000195 20 6 -0.000000959 0.000001917 0.000000635 21 6 -0.000003042 -0.000007303 -0.000001829 22 6 0.000004336 0.000012749 -0.000015714 23 6 0.000001385 0.000000785 0.000000382 24 6 0.000056415 0.000016617 -0.000028196 25 6 -0.000001357 -0.000000333 0.000004570 26 6 -0.000093539 -0.000023282 -0.000001619 27 6 -0.000059775 -0.000017734 0.000067940 28 6 0.000007042 0.000079047 -0.000239181 29 6 0.000211584 -0.000013400 0.000138547 30 6 -0.000510723 -0.000144658 0.000234044 31 6 -0.019979271 -0.005733677 0.009349435 32 1 -0.000008473 0.000001214 -0.000007641 33 1 -0.000000574 -0.000000048 -0.000000666 34 1 0.000004552 -0.000003652 0.000001355 35 1 -0.000002062 0.000003024 -0.000003102 36 1 -0.000001001 -0.000001215 -0.000002078 37 1 0.000002498 0.000001446 -0.000003945 38 1 -0.000004543 -0.000001162 -0.000001466 39 1 -0.000000334 0.000003537 0.000001024 40 1 0.000000147 -0.000001285 -0.000000200 41 1 -0.000000634 0.000002925 0.000000572 42 1 0.000001852 -0.000001406 0.000004401 43 1 0.000000159 -0.000002397 -0.000004756 44 1 -0.000000494 0.000001106 0.000005836 45 1 -0.000010222 -0.000007795 0.000003311 46 1 -0.000007793 -0.000001236 0.000004981 47 1 0.000005899 -0.000001294 0.000001051 48 1 0.000000633 0.000005260 -0.000006238 ------------------------------------------------------------------- Cartesian Forces: Max 0.020417033 RMS 0.002716343 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.023292309 RMS 0.001445002 Search for a local minimum. Step number 212 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 63 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Use linear search instead of GDIIS. Skip linear search -- no minimum in search direction. Steepest descent instead of Quadratic search. Steepest descent step scaled to max of 0.05000. Iteration 1 RMS(Cart)= 0.00313732 RMS(Int)= 0.00000013 Iteration 2 RMS(Cart)= 0.00000038 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29787 -0.00001 0.00000 -0.00002 -0.00002 3.29784 R2 3.24211 0.00002 0.00000 0.00005 0.00005 3.24216 R3 2.55464 -0.00000 0.00000 -0.00000 -0.00000 2.55464 R4 2.53213 0.00000 0.00000 0.00000 0.00000 2.53214 R5 2.65869 0.00000 0.00000 0.00000 0.00000 2.65869 R6 1.83934 -0.00000 0.00000 -0.00000 -0.00000 1.83934 R7 2.54914 -0.00000 0.00000 -0.00000 -0.00000 2.54914 R8 2.74124 0.00000 0.00000 0.00001 0.00001 2.74125 R9 2.53556 -0.00000 0.00000 -0.00000 -0.00000 2.53556 R10 2.44880 0.00001 0.00000 0.00003 0.00003 2.44883 R11 2.60880 0.00001 0.00000 0.00002 0.00002 2.60882 R12 2.49833 0.00000 0.00000 0.00000 0.00000 2.49834 R13 2.49886 0.00000 0.00000 0.00000 0.00000 2.49886 R14 2.56132 -0.00000 0.00000 -0.00000 -0.00000 2.56131 R15 2.17104 0.02329 0.00000 0.05000 0.05000 2.22104 R16 2.93984 0.00000 0.00000 0.00000 0.00000 2.93984 R17 2.92473 -0.00000 0.00000 -0.00000 -0.00000 2.92473 R18 2.89469 0.00000 0.00000 0.00000 0.00000 2.89469 R19 2.89268 -0.00000 0.00000 -0.00000 -0.00000 2.89268 R20 2.84856 0.00000 0.00000 0.00001 0.00001 2.84857 R21 2.06948 0.00000 0.00000 0.00000 0.00000 2.06948 R22 2.06506 -0.00000 0.00000 -0.00000 -0.00000 2.06506 R23 2.05967 -0.00000 0.00000 -0.00000 -0.00000 2.05967 R24 2.63333 0.00000 0.00000 0.00000 0.00000 2.63333 R25 2.63704 -0.00000 0.00000 -0.00000 -0.00000 2.63704 R26 2.06065 -0.00000 0.00000 -0.00000 -0.00000 2.06065 R27 2.06427 0.00000 0.00000 0.00000 0.00000 2.06427 R28 2.06364 0.00000 0.00000 0.00000 0.00000 2.06364 R29 2.61507 0.00000 0.00000 0.00000 0.00000 2.61507 R30 2.63055 0.00000 0.00000 0.00000 0.00000 2.63055 R31 2.04781 0.00000 0.00000 0.00000 0.00000 2.04781 R32 2.58574 -0.00001 0.00000 -0.00002 -0.00002 2.58573 R33 2.78746 0.00004 0.00000 0.00009 0.00009 2.78755 R34 2.62053 -0.00000 0.00000 -0.00000 -0.00000 2.62053 R35 2.04592 0.00000 0.00000 0.00000 0.00000 2.04592 R36 2.61807 -0.00000 0.00000 -0.00000 -0.00000 2.61807 R37 2.04693 0.00000 0.00000 0.00000 0.00000 2.04693 R38 2.04313 -0.00000 0.00000 -0.00000 -0.00000 2.04313 R39 2.04065 -0.00000 0.00000 -0.00001 -0.00001 2.04065 R40 2.64793 -0.00007 0.00000 -0.00015 -0.00015 2.64777 R41 2.64704 -0.00007 0.00000 -0.00015 -0.00015 2.64689 R42 2.04175 0.00000 0.00000 0.00000 0.00000 2.04175 R43 2.61861 0.00009 0.00000 0.00019 0.00019 2.61880 R44 2.04953 0.00001 0.00000 0.00002 0.00002 2.04954 R45 2.62063 0.00009 0.00000 0.00019 0.00019 2.62082 R46 2.04767 0.00000 0.00000 0.00001 0.00001 2.04768 R47 2.64597 -0.00017 0.00000 -0.00037 -0.00037 2.64560 R48 2.04867 0.00001 0.00000 0.00001 0.00001 2.04869 R49 2.64399 -0.00018 0.00000 -0.00038 -0.00038 2.64362 R50 2.04885 0.00001 0.00000 0.00001 0.00001 2.04887 R51 2.71717 0.00050 0.00000 0.00107 0.00107 2.71824 A1 1.56070 -0.00000 0.00000 -0.00001 -0.00001 1.56069 A2 1.87638 -0.00000 0.00000 -0.00000 -0.00000 1.87638 A3 2.09759 0.00000 0.00000 0.00000 0.00000 2.09760 A4 1.91306 -0.00000 0.00000 -0.00000 -0.00000 1.91305 A5 2.26402 -0.00000 0.00000 -0.00000 -0.00000 2.26402 A6 1.95074 0.00001 0.00000 0.00003 0.00003 1.95077 A7 1.79293 0.00000 0.00000 0.00000 0.00000 1.79294 A8 1.79177 -0.00000 0.00000 -0.00000 -0.00000 1.79177 A9 1.87142 0.00000 0.00000 0.00000 0.00000 1.87143 A10 1.90143 0.00000 0.00000 0.00000 0.00000 1.90143 A11 1.92967 -0.00000 0.00000 -0.00000 -0.00000 1.92966 A12 1.92138 -0.00000 0.00000 -0.00000 -0.00000 1.92137 A13 1.91064 0.00000 0.00000 0.00000 0.00000 1.91065 A14 1.92849 0.00000 0.00000 0.00000 0.00000 1.92849 A15 1.94037 -0.00000 0.00000 -0.00000 -0.00000 1.94036 A16 1.94837 0.00000 0.00000 0.00000 0.00000 1.94837 A17 1.85791 -0.00000 0.00000 -0.00000 -0.00000 1.85791 A18 1.92055 0.00000 0.00000 0.00000 0.00000 1.92056 A19 1.91220 -0.00000 0.00000 -0.00000 -0.00000 1.91220 A20 1.88232 -0.00000 0.00000 -0.00000 -0.00000 1.88232 A21 1.92777 0.00000 0.00000 0.00000 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Maximum Force 0.023292 0.000002 NO RMS Force 0.001445 0.000001 NO Maximum Displacement 0.044400 0.000006 NO RMS Displacement 0.003137 0.000004 NO Predicted change in Energy=-7.323836D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.754063 -1.552159 2.612949 2 9 0 -3.555550 -0.921891 1.741406 3 9 0 -6.939758 -0.985456 -1.489223 4 8 0 -0.784264 0.306011 -1.223074 5 7 0 -2.201550 2.003530 0.785845 6 7 0 1.568130 -1.039001 0.239308 7 7 0 -1.992237 2.742933 -0.322816 8 7 0 -3.826843 3.466186 0.768917 9 7 0 8.709637 0.785459 -1.738304 10 6 0 -1.506709 -0.180239 -0.118062 11 6 0 -0.868130 -1.539526 0.287830 12 6 0 -1.386079 0.832413 1.046136 13 6 0 -2.976769 -0.397452 -0.489774 14 6 0 -0.781106 -2.489042 -0.909675 15 6 0 0.497193 -1.351799 0.898481 16 6 0 -3.935016 -0.762791 0.453691 17 6 0 -3.421164 -0.238496 -1.802997 18 6 0 2.667075 -0.933512 1.068195 19 6 0 -5.270609 -0.966431 0.154157 20 6 0 -4.753089 -0.433901 -2.157303 21 6 0 -3.304414 2.437434 1.414925 22 6 0 2.412757 -1.173988 2.390979 23 6 0 -5.653047 -0.794568 -1.167663 24 6 0 3.971882 -0.574740 0.481077 25 6 0 -2.990643 3.608863 -0.288199 26 6 0 5.155132 -0.657625 1.226896 27 6 0 4.032617 -0.141664 -0.849580 28 6 0 6.372033 -0.307863 0.663611 29 6 0 5.245335 0.209046 -1.423817 30 6 0 6.418469 0.127766 -0.666066 31 6 0 7.679311 0.489721 -1.256277 32 1 0 -1.521213 -1.972883 1.052669 33 1 0 -0.341254 1.141547 1.129498 34 1 0 -1.716163 0.404895 1.992825 35 1 0 -0.119980 -2.068245 -1.667908 36 1 0 -1.769924 -2.646620 -1.346330 37 1 0 -0.382477 -3.454583 -0.591312 38 1 0 -1.022452 1.242541 -1.339517 39 1 0 -2.695333 0.037080 -2.558998 40 1 0 -5.980934 -1.245649 0.922022 41 1 0 -5.095320 -0.311509 -3.177696 42 1 0 -3.673123 1.982808 2.323945 43 1 0 3.091430 -1.143029 3.230355 44 1 0 -3.111939 4.367047 -1.048341 45 1 0 5.131951 -1.009029 2.252700 46 1 0 3.115963 -0.082076 -1.424344 47 1 0 7.285937 -0.375080 1.242896 48 1 0 5.289774 0.546382 -2.453258 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.441801 0.000000 3 F 8.737497 4.679088 0.000000 4 O 4.531481 4.239801 6.295143 0.000000 5 N 4.971608 3.362217 6.046535 2.987645 0.000000 6 N 2.561291 5.340610 8.681869 3.079185 4.875058 7 N 5.882915 4.487304 6.303916 2.865005 1.348947 8 N 7.040521 4.502727 5.882733 4.817885 2.186601 9 N 9.364242 12.863058 15.751246 9.519953 11.265391 10 C 3.801536 2.864511 5.660961 1.406917 2.463472 11 C 2.835110 3.117143 6.350557 2.386603 3.818282 12 C 3.566693 2.875341 6.369933 2.405950 1.450606 13 C 4.987920 2.363935 4.129156 2.416540 2.827168 14 C 3.955170 4.145085 6.365976 2.812570 5.007559 15 C 1.745144 4.161739 7.819436 2.981855 4.307451 16 C 5.222352 1.351857 3.585104 3.725736 3.281426 17 C 6.217621 3.612185 3.610666 2.754276 3.635415 18 C 2.535470 6.258947 9.941546 4.324127 5.692930 19 C 6.533407 2.337257 2.342460 4.862423 4.317269 20 C 7.371196 4.107574 2.352035 4.143889 4.594947 21 C 5.815784 3.384483 5.776329 4.225300 1.341761 22 C 1.715677 6.008842 10.127243 5.047051 5.827942 23 C 7.477836 3.588647 1.339949 4.991932 4.853697 24 C 3.981782 7.640103 11.095705 5.128429 6.697135 25 C 7.005400 4.996614 6.176223 4.080556 2.086464 26 C 4.700079 8.729865 12.400449 6.496720 7.835626 27 C 4.972678 8.056193 11.023345 4.852036 6.792739 28 C 6.075342 10.004778 13.501763 7.426238 8.880529 29 C 6.290377 9.420893 12.243676 6.033719 7.972382 30 C 6.757188 10.314008 13.429784 7.226438 8.940429 31 C 8.191413 11.713277 14.695155 8.465634 10.202612 32 H 2.790764 2.391123 6.066041 3.303854 4.043007 33 H 3.264414 3.868321 7.410944 2.535542 2.078897 34 H 3.211951 2.281867 6.429905 3.349660 2.061076 35 H 4.399549 4.974001 6.907513 2.505242 5.189719 36 H 4.821229 3.961977 5.432041 3.115244 5.133845 37 H 3.895926 4.682360 7.064047 3.834400 5.915791 38 H 5.156389 4.538000 6.324625 0.973335 2.546869 39 H 6.416623 4.489217 4.495013 2.347168 3.911357 40 H 6.950782 2.580445 2.607902 5.832192 4.985925 41 H 8.323825 5.190474 2.589806 4.773581 5.426136 42 H 5.672696 2.964870 5.832817 4.872217 2.128781 43 H 2.451910 6.815293 11.087109 6.078960 6.625112 44 H 7.961659 5.996028 6.595139 4.684082 3.127181 45 H 4.426135 8.702970 12.638382 6.986554 8.062718 46 H 4.903005 7.432117 10.096427 3.924652 6.124593 47 H 6.777016 10.866709 14.498533 8.465994 9.791788 48 H 7.116390 9.899029 12.362740 6.202021 8.290657 6 7 8 9 10 6 N 0.000000 7 N 5.224483 0.000000 8 N 7.048612 2.254052 0.000000 9 N 7.631561 10.971118 13.062763 0.000000 10 C 3.212448 2.970285 4.412048 10.389008 0.000000 11 C 2.487618 4.469448 5.834602 10.062028 1.555697 12 C 3.588944 2.427250 3.601519 10.472765 1.547699 13 C 4.647500 3.295330 4.151460 11.812290 1.531805 14 C 2.990266 5.402297 6.896298 10.073887 2.546316 15 C 1.295863 4.945266 6.475110 8.886212 2.534075 16 C 5.514243 4.082579 4.242088 12.926298 2.561825 17 C 5.450218 3.622388 4.528133 12.174112 2.550988 18 C 1.380530 6.095929 7.849705 6.880687 4.403987 19 C 6.839654 4.973390 4.702178 14.216111 3.854756 20 C 6.787319 4.591288 4.963000 13.524326 3.842113 21 C 6.099948 2.198836 1.322342 12.530335 3.526188 22 C 2.315449 6.489293 7.943230 7.780817 4.758680 23 C 7.361027 5.160351 5.023882 14.460596 4.321017 24 C 2.460084 6.871966 8.788176 5.405749 5.525356 25 C 6.531717 1.322062 1.355389 12.123159 4.072874 26 C 3.739968 8.065375 9.894009 4.848651 6.812997 27 C 2.839821 6.700541 8.798137 4.850145 5.587552 28 C 4.877712 8.957756 10.875274 3.525471 7.918451 29 C 4.224386 7.746950 9.885416 3.525982 6.888151 30 C 5.070191 8.814584 10.870632 2.613753 7.950070 31 C 6.474588 9.974324 12.056215 1.175323 9.280481 32 H 3.328323 4.934849 5.914381 10.957567 2.141120 33 H 3.031993 2.720183 4.205150 9.501038 2.159122 34 H 3.993275 3.302246 3.914641 11.079868 2.200477 35 H 2.747095 5.334984 7.092874 9.279586 2.808844 36 H 4.030049 5.490381 6.787605 11.034220 2.767844 37 H 3.214006 6.408793 7.849262 10.097529 3.494166 38 H 3.795951 2.055564 4.153877 9.750976 1.936687 39 H 5.212062 3.580013 4.910610 11.458925 2.723641 40 H 7.582689 5.776514 5.183140 15.067038 4.715460 41 H 7.523744 5.206638 5.608543 13.923076 4.717703 42 H 6.399045 3.226222 2.154565 13.086950 3.916059 43 H 3.358218 7.319112 8.669835 7.744088 5.769033 44 H 7.265429 2.101872 2.150596 12.371479 4.911211 45 H 4.093344 8.453671 10.123692 5.652269 7.097831 46 H 2.465610 5.940349 8.099575 5.669249 4.804696 47 H 5.843055 9.912516 11.767492 3.501618 8.899483 48 H 4.859422 7.898816 10.100513 3.501969 7.223108 11 12 13 14 15 11 C 0.000000 12 C 2.543500 0.000000 13 C 2.520984 2.530193 0.000000 14 C 1.530742 3.901698 3.061373 0.000000 15 C 1.507396 2.887784 3.860886 2.489336 0.000000 16 C 3.168062 3.064758 1.393498 3.845239 4.493244 17 C 3.547142 3.661417 1.395460 3.582302 4.887836 18 C 3.670681 4.421203 5.879422 4.268676 2.216339 19 C 4.441636 4.372761 2.449507 4.858572 5.828384 20 C 4.721651 4.816879 2.436657 4.642934 6.143762 21 C 4.798128 2.528262 3.431007 6.003417 5.392329 22 C 3.914214 4.501711 6.160254 4.777493 2.434862 23 C 5.056565 5.074937 2.789212 5.164650 6.511905 24 C 4.939016 5.568404 7.018385 5.309391 3.584901 25 C 5.598463 3.473291 4.011407 6.515576 6.179108 26 C 6.159487 6.711209 8.315194 6.569471 4.720819 27 C 5.221594 5.822786 7.023274 5.355906 4.125454 28 C 7.353786 7.850787 9.420107 7.642000 5.971492 29 C 6.584960 7.103865 8.297184 6.622840 5.511276 30 C 7.535537 8.021168 9.411558 7.664262 6.300670 31 C 8.919689 9.359478 10.720384 8.976180 7.721205 32 H 1.095122 2.808556 2.641922 2.159854 2.117423 33 H 2.859048 1.092782 3.454923 4.187227 2.640670 34 H 2.721570 1.089930 2.897617 4.204011 3.030265 35 H 2.159672 4.169275 3.512946 1.090448 2.735059 36 H 2.170108 4.239681 2.692382 1.092365 3.443190 37 H 2.162451 4.697530 4.010824 1.092030 2.723051 38 H 3.226759 2.447809 2.689051 3.764004 3.748140 39 H 3.732129 3.917102 2.133005 3.572930 4.906666 40 H 5.160361 5.044446 3.426020 5.651491 6.479039 41 H 5.602413 5.736530 3.423532 5.338353 6.998115 42 H 4.941719 2.861254 3.750674 6.230369 5.526579 43 H 4.949119 5.359223 7.156695 5.826503 3.494466 44 H 6.458146 4.456351 4.799033 7.242788 7.037127 45 H 6.335859 6.879784 8.581755 6.866971 4.840701 46 H 4.574790 5.216124 6.172055 4.609286 3.723664 47 H 8.291978 8.757889 10.407967 8.612757 6.867289 48 H 7.055803 7.542850 8.548790 6.960749 6.148665 16 17 18 19 20 16 C 0.000000 17 C 2.373093 0.000000 18 C 6.632825 6.767086 0.000000 19 C 1.383835 2.789406 7.990205 0.000000 20 C 2.755849 1.392027 8.106312 2.427810 0.000000 21 C 3.400451 4.186796 6.866016 4.128166 4.806666 22 C 6.649541 7.245634 1.368307 8.005034 8.519621 23 C 2.362505 2.386246 8.616426 1.386724 1.385422 24 C 7.909181 7.745139 1.475109 9.256562 9.116249 25 C 4.533607 4.157179 7.381243 5.131007 4.789959 26 C 9.123579 9.105425 2.508331 10.485333 10.472616 27 C 8.097376 7.515133 2.483866 9.393495 8.887304 28 C 10.319219 10.099290 3.779131 11.672376 11.477882 29 C 9.420634 8.686327 3.763374 10.698449 10.045888 30 C 10.451871 9.911868 4.266958 11.768797 11.284634 31 C 11.806158 11.137762 5.705372 13.107636 12.499179 32 H 2.765780 3.843532 4.315355 3.984751 4.808056 33 H 4.122904 4.471005 3.655089 5.449165 5.722707 34 H 2.942063 4.210611 4.675367 4.230286 5.210572 35 H 4.556302 3.776777 4.067131 5.573409 4.937235 36 H 3.387700 2.955367 5.334008 4.162847 3.801720 37 H 4.578025 4.587484 4.290634 5.535382 5.538871 38 H 3.964843 2.856939 4.913746 5.015721 4.170956 39 H 3.354534 1.083655 6.546297 3.873020 2.148846 40 H 2.153664 3.872017 8.654875 1.082655 3.413032 41 H 3.838871 2.167470 8.869569 3.400131 1.083191 42 H 3.332379 4.693541 7.090835 3.994741 5.204651 43 H 7.564747 8.280501 2.213348 8.911671 9.542862 44 H 5.408215 4.677196 8.122356 5.878082 5.193484 45 H 9.246997 9.497272 2.735757 10.612208 10.839415 46 H 7.328485 6.549952 2.671928 8.579530 7.910941 47 H 11.255353 11.132751 4.655776 12.617524 12.510115 48 H 9.760176 8.770365 4.633494 10.982208 10.094931 21 22 23 24 25 21 C 0.000000 22 C 6.832356 0.000000 23 C 4.757276 8.824120 0.000000 24 C 7.930306 2.537262 9.767596 0.000000 25 C 2.090772 7.697427 5.220350 8.159110 0.000000 26 C 9.009920 3.023630 11.071106 1.401141 9.319446 27 C 8.100108 3.767077 9.712855 1.400675 7.981716 28 C 10.086364 4.405660 12.173454 2.421831 10.193448 29 C 9.280214 4.948631 10.947492 2.421698 8.982189 30 C 10.207818 5.204404 12.117087 2.791996 10.039533 31 C 11.470445 6.618685 13.394365 4.230426 11.158591 32 H 4.770946 4.231481 4.836357 5.696983 5.925625 33 H 3.246707 3.812822 6.102510 4.687135 3.888030 34 H 2.643430 4.438398 5.189071 5.966484 4.134341 35 H 6.320255 4.867136 5.699765 4.857162 6.509520 36 H 5.985549 5.799220 4.305887 6.371848 6.460717 37 H 6.875941 4.680653 5.931843 5.329537 7.535694 38 H 3.771216 5.617551 5.061794 5.617869 3.252465 39 H 4.682386 7.215368 3.372762 7.353104 4.242802 40 H 4.579499 8.521562 2.162815 9.985144 5.828615 41 H 5.644129 9.387504 2.141176 9.781107 5.305485 42 H 1.081179 6.856222 4.881111 8.269420 3.151686 43 H 7.551313 1.079865 9.794380 2.942224 8.482471 44 H 3.134985 8.547178 5.754454 8.771596 1.080450 45 H 9.151624 2.727700 11.316407 2.161716 9.682852 46 H 7.458594 4.030318 8.801652 2.146146 7.225268 47 H 10.958803 5.069935 13.168298 3.406346 11.127631 48 H 9.612439 5.890971 11.099379 3.406475 9.090191 26 27 28 29 30 26 C 0.000000 27 C 2.416197 0.000000 28 C 1.385811 2.791099 0.000000 29 C 2.790257 1.386878 2.427756 0.000000 30 C 2.407523 2.408020 1.399990 1.398941 0.000000 31 C 3.722100 3.723228 2.455827 2.455827 1.438430 32 H 6.806897 6.149548 8.076322 7.528610 8.390788 33 H 5.784182 4.969319 6.883754 6.212806 7.067225 34 H 6.995019 6.436340 8.227621 7.757206 8.562637 35 H 6.180335 4.650316 7.119069 5.833715 6.969754 36 H 7.650752 6.339641 8.706383 7.574608 8.672356 37 H 6.464826 5.525866 7.556460 6.766647 7.687112 38 H 6.954111 5.264009 7.816309 6.352982 7.554043 39 H 8.743307 6.944017 9.629191 8.023242 9.308749 40 H 11.155747 10.228811 12.391207 11.560632 12.575909 41 H 11.162078 9.421688 12.093627 10.501248 11.792734 42 H 9.279735 8.600178 10.435949 9.835183 10.687449 43 H 2.916904 4.305164 4.248298 5.303653 5.278846 44 H 9.938234 8.450602 10.711269 9.342055 10.437736 45 H 1.084572 3.403675 2.134161 3.874705 3.386242 46 H 3.393898 1.083586 3.874600 2.149180 3.394932 47 H 2.149516 3.875182 1.084118 3.408316 2.156268 48 H 3.874442 2.150728 3.408210 1.084214 2.154820 31 32 33 34 35 31 C 0.000000 32 H 9.800270 0.000000 33 H 8.393227 3.331348 0.000000 34 H 9.941770 2.564318 1.782797 0.000000 35 H 8.218367 3.061713 4.263473 4.697359 0.000000 36 H 9.956545 2.504192 4.745633 4.523781 1.777708 37 H 8.999563 2.488942 4.907882 4.832397 1.774795 38 H 8.734663 4.038597 2.563253 3.505338 3.447259 39 H 10.465907 4.296818 4.512930 4.670455 3.443672 40 H 13.941262 4.520514 6.127621 4.696721 6.460277 41 H 12.943145 5.781901 6.577570 6.218217 5.488132 42 H 11.996876 4.679139 3.638100 2.535575 6.706022 43 H 6.621510 5.167926 4.627765 5.200048 5.929769 44 H 11.468565 6.865811 4.777398 5.186090 7.123810 45 H 4.587834 6.828886 5.986864 6.997384 6.638967 46 H 4.602101 5.586962 4.468973 5.938319 3.804670 47 H 2.673666 8.952936 7.777343 9.066894 8.135551 48 H 2.673174 8.063979 6.700659 8.298845 6.059577 36 37 38 39 40 36 H 0.000000 37 H 1.774223 0.000000 38 H 3.960345 4.799203 0.000000 39 H 3.086939 4.627397 2.395579 0.000000 40 H 4.984049 6.205827 5.991009 4.955610 0.000000 41 H 4.457006 6.227293 4.730985 2.502846 4.297048 42 H 6.206826 6.992303 4.582031 5.346499 4.208838 43 H 6.843947 5.658309 6.595355 8.270181 9.361983 44 H 7.147120 8.296791 3.770051 4.604808 6.604228 45 H 7.954282 6.669188 7.473304 9.247333 11.194771 46 H 5.518593 4.930196 4.346066 5.922230 9.466408 47 H 9.688788 8.464765 8.849570 10.688781 13.299276 48 H 7.826869 7.186723 6.447422 8.002031 11.900955 41 42 43 44 45 41 H 0.000000 42 H 6.128179 0.000000 43 H 10.429641 7.506771 0.000000 44 H 5.509704 4.167953 9.335415 0.000000 45 H 11.600552 9.299757 2.266603 10.380790 0.000000 46 H 8.399527 8.025279 4.774144 7.663083 4.294660 47 H 13.146909 11.261852 4.704640 11.655616 2.461962 48 H 10.445619 10.257607 6.323787 9.335955 4.958856 46 47 48 46 H 0.000000 47 H 4.958700 0.000000 48 H 2.485774 4.300618 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2892790 0.0617320 0.0598287 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3107.4049276815 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : TetraHydroFuran, Eps= 7.425700 Eps(inf)= 1.974025 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-44069.chk" B after Tr= 0.000428 0.000145 -0.000220 Rot= 1.000000 -0.000005 -0.000012 -0.000010 Ang= -0.00 deg. ExpMin= 1.17D-01 ExpMax= 2.19D+04 ExpMxC= 3.30D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 1009 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 1009 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= 41381388. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 1859. Iteration 1 A*A^-1 deviation from orthogonality is 3.90D-15 for 1311 825. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 1859. Iteration 1 A^-1*A deviation from orthogonality is 2.44D-15 for 3683 242. Error on total polarization charges = 0.00946 SCF Done: E(RM062X) = -1794.87932464 A.U. after 10 cycles NFock= 10 Conv=0.84D-08 -V/T= 2.0070 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000038746 0.000000599 0.000002571 2 9 0.000002109 -0.000003359 -0.000000202 3 9 0.000002764 0.000001715 0.000001086 4 8 0.000004786 -0.000002039 0.000005394 5 7 0.000010305 0.000005789 0.000014740 6 7 0.000003255 0.000006914 -0.000011956 7 7 -0.000000905 -0.000001678 0.000000285 8 7 0.000000706 -0.000004299 0.000005790 9 7 -0.035992295 -0.010327684 0.016839791 10 6 0.000001626 0.000003299 -0.000005508 11 6 -0.000000884 -0.000002057 -0.000004032 12 6 -0.000001913 -0.000003939 -0.000003236 13 6 -0.000003290 0.000007419 0.000006606 14 6 0.000007859 -0.000002449 -0.000001829 15 6 0.000018846 -0.000000208 -0.000016977 16 6 -0.000002017 0.000002928 0.000000205 17 6 0.000001269 -0.000005605 -0.000001949 18 6 0.000013790 0.000000668 -0.000043796 19 6 0.000000853 -0.000000422 0.000000368 20 6 0.000000601 0.000002516 0.000000271 21 6 -0.000007012 -0.000004980 -0.000000153 22 6 -0.000012325 -0.000001023 0.000027656 23 6 -0.000002643 0.000000190 -0.000000208 24 6 -0.000100303 -0.000023232 0.000046795 25 6 0.000000077 -0.000000971 0.000003843 26 6 0.000168590 0.000017697 -0.000007723 27 6 0.000101734 0.000058174 -0.000114416 28 6 -0.000012460 -0.000136941 0.000418403 29 6 -0.000373754 0.000029106 -0.000246207 30 6 0.000899918 0.000257527 -0.000415023 31 6 0.035218802 0.010110905 -0.016479675 32 1 -0.000007005 0.000001386 -0.000007040 33 1 0.000000025 0.000002348 -0.000000775 34 1 0.000002922 -0.000003386 0.000002160 35 1 -0.000002516 0.000003356 -0.000003760 36 1 0.000000462 0.000000641 0.000000644 37 1 0.000001975 0.000001288 -0.000004700 38 1 -0.000005346 0.000001800 -0.000001780 39 1 -0.000000997 0.000003395 0.000000476 40 1 0.000000321 -0.000001246 -0.000000135 41 1 -0.000000288 0.000003002 0.000000748 42 1 0.000001470 -0.000001266 0.000004610 43 1 0.000001810 -0.000004043 0.000003258 44 1 -0.000000360 0.000000962 0.000005805 45 1 0.000019660 0.000002103 -0.000013163 46 1 0.000013131 0.000005826 -0.000010930 47 1 -0.000009504 -0.000001028 -0.000006849 48 1 -0.000002594 0.000000303 0.000010515 ------------------------------------------------------------------- Cartesian Forces: Max 0.035992295 RMS 0.004788135 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.041057672 RMS 0.002547123 Search for a local minimum. Step number 213 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 63 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Use linear search instead of GDIIS. Skip linear search -- no minimum in search direction. Steepest descent instead of Quadratic search. Steepest descent step scaled to max of 0.05000. Iteration 1 RMS(Cart)= 0.00313868 RMS(Int)= 0.00000014 Iteration 2 RMS(Cart)= 0.00000028 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29784 0.00002 0.00000 0.00002 0.00002 3.29787 R2 3.24216 -0.00004 0.00000 -0.00005 -0.00005 3.24211 R3 2.55464 0.00000 0.00000 0.00000 0.00000 2.55464 R4 2.53214 -0.00000 0.00000 -0.00000 -0.00000 2.53213 R5 2.65869 -0.00000 0.00000 -0.00000 -0.00000 2.65869 R6 1.83934 0.00000 0.00000 0.00000 0.00000 1.83934 R7 2.54914 0.00000 0.00000 0.00000 0.00000 2.54914 R8 2.74125 -0.00000 0.00000 -0.00001 -0.00001 2.74124 R9 2.53556 0.00000 0.00000 0.00000 0.00000 2.53556 R10 2.44883 -0.00002 0.00000 -0.00003 -0.00003 2.44880 R11 2.60882 -0.00002 0.00000 -0.00002 -0.00002 2.60880 R12 2.49834 -0.00000 0.00000 -0.00000 -0.00000 2.49833 R13 2.49886 -0.00000 0.00000 -0.00000 -0.00000 2.49886 R14 2.56131 0.00000 0.00000 0.00000 0.00000 2.56132 R15 2.22104 -0.04106 0.00000 -0.05000 -0.05000 2.17104 R16 2.93984 -0.00000 0.00000 -0.00000 -0.00000 2.93984 R17 2.92473 0.00000 0.00000 0.00000 0.00000 2.92473 R18 2.89469 -0.00000 0.00000 -0.00000 -0.00000 2.89469 R19 2.89268 0.00000 0.00000 0.00000 0.00000 2.89268 R20 2.84857 -0.00000 0.00000 -0.00001 -0.00001 2.84856 R21 2.06948 -0.00000 0.00000 -0.00000 -0.00000 2.06948 R22 2.06506 0.00000 0.00000 0.00000 0.00000 2.06506 R23 2.05967 0.00000 0.00000 0.00000 0.00000 2.05967 R24 2.63333 -0.00000 0.00000 -0.00000 -0.00000 2.63333 R25 2.63704 0.00000 0.00000 0.00000 0.00000 2.63704 R26 2.06065 0.00000 0.00000 0.00000 0.00000 2.06065 R27 2.06427 -0.00000 0.00000 -0.00000 -0.00000 2.06427 R28 2.06364 -0.00000 0.00000 -0.00000 -0.00000 2.06364 R29 2.61507 -0.00000 0.00000 -0.00000 -0.00000 2.61507 R30 2.63055 -0.00000 0.00000 -0.00000 -0.00000 2.63055 R31 2.04781 -0.00000 0.00000 -0.00000 -0.00000 2.04781 R32 2.58573 0.00001 0.00000 0.00002 0.00002 2.58574 R33 2.78755 -0.00008 0.00000 -0.00010 -0.00010 2.78746 R34 2.62053 0.00000 0.00000 0.00000 0.00000 2.62053 R35 2.04592 -0.00000 0.00000 -0.00000 -0.00000 2.04592 R36 2.61807 0.00000 0.00000 0.00000 0.00000 2.61807 R37 2.04693 -0.00000 0.00000 -0.00000 -0.00000 2.04693 R38 2.04313 0.00000 0.00000 0.00000 0.00000 2.04313 R39 2.04065 0.00000 0.00000 0.00001 0.00001 2.04065 R40 2.64777 0.00013 0.00000 0.00015 0.00015 2.64793 R41 2.64689 0.00012 0.00000 0.00015 0.00015 2.64704 R42 2.04175 -0.00000 0.00000 -0.00000 -0.00000 2.04175 R43 2.61880 -0.00016 0.00000 -0.00019 -0.00019 2.61861 R44 2.04954 -0.00001 0.00000 -0.00002 -0.00002 2.04953 R45 2.62082 -0.00015 0.00000 -0.00019 -0.00019 2.62063 R46 2.04768 -0.00001 0.00000 -0.00001 -0.00001 2.04767 R47 2.64560 0.00030 0.00000 0.00037 0.00037 2.64597 R48 2.04869 -0.00001 0.00000 -0.00001 -0.00001 2.04867 R49 2.64362 0.00031 0.00000 0.00038 0.00038 2.64399 R50 2.04887 -0.00001 0.00000 -0.00001 -0.00001 2.04885 R51 2.71824 -0.00088 0.00000 -0.00107 -0.00107 2.71717 A1 1.56069 0.00000 0.00000 0.00001 0.00001 1.56070 A2 1.87638 -0.00000 0.00000 -0.00000 -0.00000 1.87638 A3 2.09760 -0.00000 0.00000 -0.00000 -0.00000 2.09759 A4 1.91305 0.00000 0.00000 0.00000 0.00000 1.91306 A5 2.26402 0.00000 0.00000 0.00000 0.00000 2.26402 A6 1.95077 -0.00002 0.00000 -0.00003 -0.00003 1.95074 A7 1.79294 -0.00000 0.00000 -0.00000 -0.00000 1.79293 A8 1.79177 0.00000 0.00000 0.00000 0.00000 1.79177 A9 1.87143 -0.00000 0.00000 -0.00000 -0.00000 1.87142 A10 1.90143 -0.00000 0.00000 -0.00000 -0.00000 1.90143 A11 1.92966 0.00000 0.00000 0.00000 0.00000 1.92967 A12 1.92137 0.00000 0.00000 0.00000 0.00000 1.92138 A13 1.91065 -0.00000 0.00000 -0.00000 -0.00000 1.91064 A14 1.92849 -0.00000 0.00000 -0.00000 -0.00000 1.92849 A15 1.94036 0.00000 0.00000 0.00000 0.00000 1.94037 A16 1.94837 -0.00000 0.00000 -0.00000 -0.00000 1.94837 A17 1.85791 0.00000 0.00000 0.00000 0.00000 1.85791 A18 1.92056 -0.00000 0.00000 -0.00000 -0.00000 1.92055 A19 1.91220 -0.00000 0.00000 -0.00000 -0.00000 1.91220 A20 1.88232 0.00000 0.00000 0.00000 0.00000 1.88232 A21 1.92777 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A40 2.04854 0.00000 0.00000 0.00000 0.00000 2.04854 A41 2.16002 -0.00000 0.00000 -0.00000 -0.00000 2.16002 A42 2.12733 -0.00000 0.00000 -0.00000 -0.00000 2.12733 A43 2.06257 0.00000 0.00000 0.00000 0.00000 2.06257 A44 2.09325 0.00000 0.00000 0.00000 0.00000 2.09325 A45 2.00320 0.00003 0.00000 0.00004 0.00004 2.00324 A46 2.07572 -0.00002 0.00000 -0.00003 -0.00003 2.07569 A47 2.20424 -0.00001 0.00000 -0.00001 -0.00001 2.20423 A48 2.04233 -0.00000 0.00000 -0.00000 -0.00000 2.04233 A49 2.11491 0.00000 0.00000 0.00000 0.00000 2.11491 A50 2.12594 0.00000 0.00000 0.00000 0.00000 2.12594 A51 2.06721 -0.00000 0.00000 -0.00000 -0.00000 2.06721 A52 2.12494 -0.00000 0.00000 -0.00000 -0.00000 2.12494 A53 2.09104 0.00000 0.00000 0.00000 0.00000 2.09104 A54 1.92546 -0.00000 0.00000 -0.00000 -0.00000 1.92546 A55 2.13947 0.00000 0.00000 0.00000 0.00000 2.13947 A56 2.21823 0.00000 0.00000 0.00000 0.00000 2.21823 A57 1.92144 -0.00002 0.00000 -0.00002 -0.00002 1.92142 A58 2.10989 0.00001 0.00000 0.00001 0.00001 2.10990 A59 2.25182 0.00001 0.00000 0.00002 0.00002 2.25183 A60 2.06681 -0.00000 0.00000 -0.00000 -0.00000 2.06681 A61 2.08225 -0.00000 0.00000 -0.00000 -0.00000 2.08225 A62 2.13413 0.00000 0.00000 0.00000 0.00000 2.13413 A63 2.11852 -0.00004 0.00000 -0.00004 -0.00004 2.11847 A64 2.08481 -0.00006 0.00000 -0.00007 -0.00007 2.08474 A65 2.07986 0.00009 0.00000 0.00011 0.00011 2.07997 A66 2.00136 0.00000 0.00000 0.00000 0.00000 2.00136 A67 2.12466 -0.00000 0.00000 -0.00000 -0.00000 2.12466 A68 2.15715 0.00000 0.00000 0.00000 0.00000 2.15715 A69 2.10629 0.00001 0.00000 0.00001 0.00001 2.10631 A70 2.09968 0.00001 0.00000 0.00002 0.00002 2.09970 A71 2.07714 -0.00002 0.00000 -0.00003 -0.00003 2.07711 A72 2.10535 0.00001 0.00000 0.00001 0.00001 2.10536 A73 2.07628 0.00001 0.00000 0.00001 0.00001 2.07630 A74 2.10155 -0.00002 0.00000 -0.00003 -0.00003 2.10152 A75 2.08715 -0.00009 0.00000 -0.00011 -0.00011 2.08704 A76 2.10297 0.00004 0.00000 0.00005 0.00005 2.10302 A77 2.09305 0.00005 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0.00000 1.25958 D48 -3.04141 0.00000 0.00000 0.00000 0.00000 -3.04141 D49 0.10178 0.00000 0.00000 0.00000 0.00000 0.10178 D50 1.18386 0.00000 0.00000 0.00001 0.00001 1.18386 D51 -1.95614 0.00001 0.00000 0.00001 0.00001 -1.95613 D52 -0.93501 0.00000 0.00000 0.00000 0.00000 -0.93501 D53 2.20818 0.00000 0.00000 0.00000 0.00000 2.20819 D54 1.10730 -0.00000 0.00000 -0.00000 -0.00000 1.10729 D55 -0.99360 -0.00000 0.00000 -0.00000 -0.00000 -0.99361 D56 -3.08658 -0.00000 0.00000 -0.00000 -0.00000 -3.08659 D57 -1.06047 -0.00000 0.00000 -0.00000 -0.00000 -1.06047 D58 3.12182 -0.00000 0.00000 -0.00000 -0.00000 3.12182 D59 1.02884 -0.00000 0.00000 -0.00000 -0.00000 1.02884 D60 -3.12719 -0.00000 0.00000 -0.00000 -0.00000 -3.12719 D61 1.05510 -0.00000 0.00000 -0.00000 -0.00000 1.05510 D62 -1.03788 -0.00000 0.00000 -0.00000 -0.00000 -1.03788 D63 1.85938 0.00001 0.00000 0.00001 0.00001 1.85939 D64 -1.28417 0.00001 0.00000 0.00001 0.00001 -1.28416 D65 -2.26068 0.00001 0.00000 0.00001 0.00001 -2.26068 D66 0.87895 0.00001 0.00000 0.00001 0.00001 0.87896 D67 -0.17567 0.00001 0.00000 0.00001 0.00001 -0.17566 D68 2.96397 0.00001 0.00000 0.00001 0.00001 2.96398 D69 0.00792 -0.00000 0.00000 -0.00000 -0.00000 0.00792 D70 3.14083 0.00000 0.00000 0.00000 0.00000 3.14083 D71 -3.13521 -0.00000 0.00000 -0.00000 -0.00000 -3.13521 D72 -0.00229 -0.00000 0.00000 -0.00000 -0.00000 -0.00229 D73 3.14006 -0.00000 0.00000 -0.00000 -0.00000 3.14006 D74 0.00749 -0.00000 0.00000 -0.00000 -0.00000 0.00749 D75 -0.00002 0.00000 0.00000 0.00000 0.00000 -0.00002 D76 -3.13259 0.00000 0.00000 0.00000 0.00000 -3.13259 D77 3.13597 0.00000 0.00000 0.00000 0.00000 3.13597 D78 -0.00381 0.00000 0.00000 0.00000 0.00000 -0.00381 D79 0.00294 0.00000 0.00000 0.00000 0.00000 0.00294 D80 -3.13684 0.00000 0.00000 0.00000 0.00000 -3.13684 D81 0.00150 -0.00000 0.00000 -0.00000 -0.00000 0.00150 D82 -3.13979 -0.00000 0.00000 -0.00000 -0.00000 -3.13979 D83 3.13392 0.00000 0.00000 0.00000 0.00000 3.13392 D84 -0.00737 0.00000 0.00000 0.00000 0.00000 -0.00737 D85 0.00531 -0.00000 0.00000 -0.00000 -0.00000 0.00531 D86 -3.12710 0.00000 0.00000 0.00000 0.00000 -3.12710 D87 3.13925 -0.00000 0.00000 -0.00000 -0.00000 3.13925 D88 0.00684 -0.00000 0.00000 -0.00000 -0.00000 0.00684 D89 -2.96388 0.00001 0.00000 0.00001 0.00001 -2.96387 D90 0.17781 0.00001 0.00000 0.00001 0.00001 0.17782 D91 0.18565 0.00001 0.00000 0.00001 0.00001 0.18566 D92 -2.95584 0.00001 0.00000 0.00001 0.00001 -2.95583 D93 3.14090 -0.00000 0.00000 -0.00000 -0.00000 3.14090 D94 -0.00130 0.00000 0.00000 0.00000 0.00000 -0.00130 D95 -0.00252 0.00000 0.00000 0.00000 0.00000 -0.00252 D96 3.13847 0.00000 0.00000 0.00000 0.00000 3.13847 D97 3.14016 -0.00000 0.00000 -0.00000 -0.00000 3.14016 D98 -0.00082 -0.00000 0.00000 -0.00000 -0.00000 -0.00082 D99 -0.00173 -0.00000 0.00000 -0.00000 -0.00000 -0.00173 D100 3.14048 -0.00000 0.00000 -0.00000 -0.00000 3.14048 D101 -3.13355 0.00000 0.00000 0.00000 0.00000 -3.13355 D102 0.02095 0.00000 0.00000 0.00000 0.00000 0.02095 D103 0.00794 0.00000 0.00000 0.00000 0.00000 0.00794 D104 -3.12075 0.00000 0.00000 0.00000 0.00000 -3.12074 D105 3.13515 -0.00000 0.00000 -0.00000 -0.00000 3.13515 D106 -0.00375 -0.00000 0.00000 -0.00000 -0.00000 -0.00375 D107 -0.00634 -0.00000 0.00000 -0.00000 -0.00000 -0.00635 D108 3.13795 -0.00000 0.00000 -0.00000 -0.00000 3.13794 D109 -0.00425 0.00000 0.00000 0.00000 0.00000 -0.00425 D110 -3.13943 0.00000 0.00000 0.00000 0.00000 -3.13943 D111 3.12461 -0.00000 0.00000 -0.00000 -0.00000 3.12461 D112 -0.01058 -0.00000 0.00000 -0.00000 -0.00000 -0.01058 D113 0.00109 0.00000 0.00000 0.00000 0.00000 0.00109 D114 -3.13892 0.00000 0.00000 0.00000 0.00000 -3.13892 D115 3.13995 0.00000 0.00000 0.00000 0.00000 3.13995 D116 -0.00006 0.00000 0.00000 0.00000 0.00000 -0.00006 D117 -0.00112 -0.00000 0.00000 -0.00000 -0.00000 -0.00112 D118 -3.13966 -0.00000 0.00000 -0.00000 -0.00000 -3.13966 D119 3.13411 -0.00000 0.00000 -0.00000 -0.00000 3.13411 D120 -0.00443 -0.00000 0.00000 -0.00000 -0.00000 -0.00443 D121 0.00269 0.00000 0.00000 0.00000 0.00000 0.00269 D122 3.14122 0.00000 0.00000 0.00000 0.00000 3.14122 D123 -3.14048 -0.00000 0.00000 -0.00000 -0.00000 -3.14048 D124 -0.00194 0.00000 0.00000 0.00000 0.00000 -0.00194 Item Value Threshold Converged? Maximum Force 0.041058 0.000002 NO RMS Force 0.002547 0.000001 NO Maximum Displacement 0.044421 0.000006 NO RMS Displacement 0.003139 0.000004 NO Predicted change in Energy=-1.965694D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.754850 -1.552004 2.612647 2 9 0 -3.554827 -0.921889 1.741395 3 9 0 -6.939266 -0.985606 -1.488988 4 8 0 -0.783810 0.306130 -1.223275 5 7 0 -2.201033 2.003581 0.785739 6 7 0 1.568717 -1.038779 0.238945 7 7 0 -1.991827 2.742989 -0.322939 8 7 0 -3.826393 3.466160 0.768917 9 7 0 8.686131 0.779238 -1.728035 10 6 0 -1.506159 -0.180152 -0.118217 11 6 0 -0.867496 -1.539415 0.287624 12 6 0 -1.385493 0.832503 1.045974 13 6 0 -2.976234 -0.397428 -0.489827 14 6 0 -0.780505 -2.488920 -0.909893 15 6 0 0.497856 -1.351632 0.898186 16 6 0 -3.934397 -0.762807 0.453708 17 6 0 -3.420729 -0.238495 -1.803019 18 6 0 2.667687 -0.933256 1.067775 19 6 0 -5.270001 -0.966506 0.154271 20 6 0 -4.752671 -0.433958 -2.157228 21 6 0 -3.303875 2.437436 1.414894 22 6 0 2.413490 -1.173759 2.390586 23 6 0 -5.652542 -0.794662 -1.167522 24 6 0 3.972390 -0.574424 0.480587 25 6 0 -2.990271 3.608872 -0.288257 26 6 0 5.155735 -0.657295 1.226408 27 6 0 4.032917 -0.141302 -0.850145 28 6 0 6.372527 -0.307507 0.663149 29 6 0 5.245437 0.209476 -1.424519 30 6 0 6.418774 0.128207 -0.666713 31 6 0 7.679051 0.490095 -1.256787 32 1 0 -1.520511 -1.972805 1.052500 33 1 0 -0.340676 1.141685 1.129264 34 1 0 -1.715491 0.404970 1.992687 35 1 0 -0.119448 -2.068088 -1.668167 36 1 0 -1.769344 -2.646538 -1.346483 37 1 0 -0.381812 -3.454445 -0.591563 38 1 0 -1.022048 1.242651 -1.339702 39 1 0 -2.694965 0.037112 -2.559072 40 1 0 -5.980259 -1.245753 0.922189 41 1 0 -5.094981 -0.311583 -3.177596 42 1 0 -3.672501 1.982797 2.323941 43 1 0 3.092222 -1.142779 3.229918 44 1 0 -3.111654 4.367048 -1.048393 45 1 0 5.132619 -1.008725 2.252196 46 1 0 3.116190 -0.081763 -1.424792 47 1 0 7.286471 -0.374695 1.242363 48 1 0 5.289755 0.546833 -2.453951 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.441784 0.000000 3 F 8.737485 4.679088 0.000000 4 O 4.531494 4.239792 6.295143 0.000000 5 N 4.971621 3.362203 6.046526 2.987641 0.000000 6 N 2.561297 5.340574 8.681841 3.079164 4.875034 7 N 5.882930 4.487290 6.303907 2.864994 1.348947 8 N 7.040532 4.502714 5.882715 4.817876 2.186599 9 N 9.337099 12.836348 15.726565 9.495178 11.240481 10 C 3.801547 2.864503 5.660956 1.406916 2.463468 11 C 2.835119 3.117137 6.350547 2.386600 3.818280 12 C 3.566708 2.875328 6.369926 2.405948 1.450604 13 C 4.987924 2.363933 4.129152 2.416540 2.827163 14 C 3.955176 4.145091 6.365975 2.812566 5.007558 15 C 1.745157 4.161721 7.819421 2.981852 4.307447 16 C 5.222345 1.351858 3.585101 3.725734 3.281417 17 C 6.217627 3.612185 3.610664 2.754281 3.635414 18 C 2.535434 6.258880 9.941495 4.324098 5.692890 19 C 6.533396 2.337258 2.342458 4.862422 4.317260 20 C 7.371196 4.107575 2.352033 4.143893 4.594944 21 C 5.815797 3.384471 5.776315 4.225296 1.341762 22 C 1.715653 6.008802 10.127218 5.047058 5.827937 23 C 7.477828 3.588647 1.339947 4.991934 4.853690 24 C 3.981696 7.639985 11.095608 5.128349 6.697042 25 C 7.005413 4.996599 6.176208 4.080543 2.086462 26 C 4.699995 8.729784 12.400412 6.496718 7.835591 27 C 4.972598 8.056007 11.023146 4.851832 6.792552 28 C 6.075163 10.004621 13.501679 7.426190 8.880432 29 C 6.290221 9.420597 12.243339 6.033378 7.972074 30 C 6.757022 10.313797 13.429592 7.226246 8.940230 31 C 8.190680 11.712507 14.694448 8.464926 10.201892 32 H 2.790771 2.391118 6.066023 3.303851 4.043009 33 H 3.264439 3.868309 7.410938 2.535540 2.078894 34 H 3.211960 2.281854 6.429898 3.349659 2.061075 35 H 4.399558 4.974004 6.907517 2.505238 5.189714 36 H 4.821232 3.961989 5.432043 3.115238 5.133842 37 H 3.895928 4.682367 7.064046 3.834396 5.915790 38 H 5.156406 4.537991 6.324625 0.973336 2.546865 39 H 6.416635 4.489217 4.495011 2.347177 3.911360 40 H 6.950765 2.580447 2.607901 5.832190 4.985914 41 H 8.323826 5.190474 2.589805 4.773587 5.426136 42 H 5.672707 2.964862 5.832804 4.872216 2.128782 43 H 2.451896 6.815259 11.087088 6.078971 6.625114 44 H 7.961673 5.996013 6.595123 4.684068 3.127179 45 H 4.426051 8.702883 12.638330 6.986550 8.062687 46 H 4.902903 7.431893 10.096200 3.924420 6.124375 47 H 6.776858 10.866563 14.498451 8.465951 9.791702 48 H 7.116241 9.898723 12.362381 6.201669 8.290333 6 7 8 9 10 6 N 0.000000 7 N 5.224458 0.000000 8 N 7.048585 2.254053 0.000000 9 N 7.604720 10.947576 13.039078 0.000000 10 C 3.212424 2.970275 4.412038 10.363142 0.000000 11 C 2.487597 4.469440 5.834595 10.035478 1.555697 12 C 3.588920 2.427245 3.601514 10.446797 1.547699 13 C 4.647475 3.295319 4.151447 11.786792 1.531804 14 C 2.990248 5.402285 6.896290 10.048254 2.546318 15 C 1.295847 4.945259 6.475103 8.859204 2.534071 16 C 5.514213 4.082567 4.242073 12.900218 2.561820 17 C 5.450197 3.622381 4.528121 12.149793 2.550988 18 C 1.380518 6.095895 7.849666 6.853528 4.403946 19 C 6.839625 4.973379 4.702161 14.190290 3.854752 20 C 6.787297 4.591281 4.962986 13.500276 3.842112 21 C 6.099924 2.198839 1.322340 12.505513 3.526185 22 C 2.315474 6.489295 7.943223 7.753919 4.758676 23 C 7.361000 5.160342 5.023866 14.435681 4.321013 24 C 2.460012 6.871882 8.788086 5.378640 5.525261 25 C 6.531690 1.322062 1.355390 12.100337 4.072862 26 C 3.739962 8.065362 9.893978 4.822453 6.812967 27 C 2.839694 6.700345 8.797947 4.823950 5.587359 28 C 4.877632 8.957696 10.875187 3.500220 7.918361 29 C 4.224159 7.746622 9.885102 3.500733 6.887835 30 C 5.070022 8.814391 10.870437 2.586726 7.949874 31 C 6.473858 9.973639 12.055524 1.148864 9.279744 32 H 3.328304 4.934844 5.914377 10.930721 2.141119 33 H 3.031975 2.720178 4.205146 9.475166 2.159123 34 H 3.993250 3.302244 3.914639 11.053398 2.200478 35 H 2.747081 5.334970 7.092864 9.254678 2.808845 36 H 4.030028 5.490368 6.787595 11.009019 2.767845 37 H 3.213994 6.408783 7.849256 10.071903 3.494168 38 H 3.795934 2.055551 4.153867 9.726988 1.936687 39 H 5.212047 3.580009 4.910602 11.435503 2.723644 40 H 7.582658 5.776503 5.183123 15.040853 4.715456 41 H 7.523725 5.206634 5.608531 13.900006 4.717702 42 H 6.399023 3.226225 2.154564 13.061503 3.916060 43 H 3.358244 7.319121 8.669837 7.717983 5.769035 44 H 7.265403 2.101871 2.150597 12.349980 4.911198 45 H 4.093345 8.453663 10.123665 5.627300 7.097800 46 H 2.465477 5.940130 8.099356 5.644246 4.804470 47 H 5.842992 9.912463 11.767414 3.480499 8.899402 48 H 4.859215 7.898466 10.100173 3.480853 7.222784 11 12 13 14 15 11 C 0.000000 12 C 2.543504 0.000000 13 C 2.520980 2.530192 0.000000 14 C 1.530742 3.901702 3.061376 0.000000 15 C 1.507393 2.887783 3.860879 2.489333 0.000000 16 C 3.168057 3.064752 1.393497 3.845245 4.493232 17 C 3.547137 3.661419 1.395461 3.582300 4.887831 18 C 3.670638 4.421160 5.879378 4.268640 2.216296 19 C 4.441628 4.372754 2.449506 4.858577 5.828371 20 C 4.721644 4.816878 2.436655 4.642932 6.143754 21 C 4.798127 2.528260 3.431000 6.003417 5.392326 22 C 3.914208 4.501704 6.160243 4.777490 2.434862 23 C 5.056557 5.074933 2.789209 5.164652 6.511893 24 C 4.938920 5.568304 7.018291 5.309307 3.584805 25 C 5.598453 3.473285 4.011392 6.515563 6.179100 26 C 6.159445 6.711164 8.315162 6.569443 4.720771 27 C 5.221425 5.822605 7.023078 5.355736 4.125314 28 C 7.353676 7.850672 9.420020 7.641917 5.971365 29 C 6.584679 7.103571 8.296858 6.622549 5.511038 30 C 7.535347 8.020967 9.411364 7.664079 6.300485 31 C 8.918945 9.358734 10.719656 8.975464 7.720455 32 H 1.095122 2.808563 2.641915 2.159854 2.117421 33 H 2.859055 1.092782 3.454923 4.187231 2.640675 34 H 2.721575 1.089930 2.897618 4.204018 3.030263 35 H 2.159673 4.169275 3.512950 1.090448 2.735057 36 H 2.170105 4.239684 2.692386 1.092364 3.443184 37 H 2.162452 4.697535 4.010827 1.092029 2.723048 38 H 3.226758 2.447808 2.689050 3.764001 3.748140 39 H 3.732126 3.917107 2.133006 3.572925 4.906664 40 H 5.160354 5.044437 3.426019 5.651498 6.479024 41 H 5.602406 5.736530 3.423530 5.338350 6.998108 42 H 4.941723 2.861255 3.750673 6.230375 5.526579 43 H 4.949119 5.359223 7.156690 5.826503 3.494471 44 H 6.458134 4.456345 4.799017 7.242771 7.037118 45 H 6.335815 6.879743 8.581717 6.866936 4.840657 46 H 4.574590 5.215910 6.171827 4.609096 3.723503 47 H 8.291880 8.757788 10.407887 8.612679 6.867180 48 H 7.055523 7.542547 8.548450 6.960457 6.148438 16 17 18 19 20 16 C 0.000000 17 C 2.373094 0.000000 18 C 6.632771 6.767050 0.000000 19 C 1.383834 2.789407 7.990150 0.000000 20 C 2.755849 1.392027 8.106273 2.427812 0.000000 21 C 3.400440 4.186792 6.865975 4.128153 4.806659 22 C 6.649515 7.245630 1.368315 8.005005 8.519612 23 C 2.362504 2.386245 8.616378 1.386724 1.385422 24 C 7.909076 7.745057 1.475059 9.256457 9.116166 25 C 4.533592 4.157166 7.381209 5.130992 4.789945 26 C 9.123525 9.105414 2.508327 10.485279 10.472602 27 C 8.097183 7.514935 2.483840 9.393301 8.887106 28 C 10.319100 10.099238 3.779037 11.672262 11.477828 29 C 9.420319 8.685987 3.763264 10.698128 10.045547 30 C 10.451669 9.911685 4.266826 11.768597 11.284452 31 C 11.805410 11.137070 5.704672 13.106896 12.498494 32 H 2.765772 3.843521 4.315310 3.984738 4.808042 33 H 4.122899 4.471008 3.655053 5.449159 5.722707 34 H 2.942057 4.210614 4.675315 4.230279 5.210571 35 H 4.556308 3.776779 4.067105 5.573416 4.937238 36 H 3.387710 2.955363 5.333969 4.162856 3.801718 37 H 4.578031 4.587481 4.290599 5.535387 5.538868 38 H 3.964839 2.856943 4.913722 5.015719 4.170960 39 H 3.354535 1.083655 6.546272 3.873021 2.148845 40 H 2.153663 3.872017 8.654815 1.082655 3.413033 41 H 3.838870 2.167469 8.869536 3.400132 1.083191 42 H 3.332372 4.693541 7.090791 3.994729 5.204647 43 H 7.564726 8.280502 2.213367 8.911647 9.542856 44 H 5.408200 4.677180 8.122326 5.878066 5.193468 45 H 9.246935 9.497252 2.735770 10.612143 10.839388 46 H 7.328258 6.549728 2.671907 8.579302 7.910719 47 H 11.255242 11.132701 4.655709 12.617415 12.510062 48 H 9.759847 8.770005 4.633406 10.981870 10.094568 21 22 23 24 25 21 C 0.000000 22 C 6.832347 0.000000 23 C 4.757265 8.824099 0.000000 24 C 7.930211 2.537216 9.767501 0.000000 25 C 2.090773 7.697428 5.220336 8.159028 0.000000 26 C 9.009877 3.023566 11.071072 1.401222 9.319432 27 C 8.099926 3.767074 9.712657 1.400752 7.981522 28 C 10.086257 4.405497 12.173371 2.421824 10.193389 29 C 9.279913 4.948564 10.947158 2.421689 8.981863 30 C 10.207621 5.204276 12.116896 2.791914 10.039342 31 C 11.469728 6.617996 13.393653 4.229776 11.157923 32 H 4.770948 4.231467 4.836342 5.696886 5.925618 33 H 3.246707 3.812826 6.102507 4.687040 3.888024 34 H 2.643430 4.438378 5.189066 5.966377 4.134338 35 H 6.320252 4.867142 5.699771 4.857088 6.509504 36 H 5.985548 5.799213 4.305890 6.371762 6.460701 37 H 6.875943 4.680647 5.931843 5.329456 7.535682 38 H 3.771212 5.617563 5.061794 5.617795 3.252451 39 H 4.682385 7.215376 3.372762 7.353036 4.242791 40 H 4.579484 8.521525 2.162816 9.985034 5.828601 41 H 5.644124 9.387499 2.141177 9.781033 5.305474 42 H 1.081179 6.856207 4.881102 8.269322 3.151687 43 H 7.551311 1.079868 9.794363 2.942200 8.482479 44 H 3.134986 8.547183 5.754438 8.771522 1.080450 45 H 9.151586 2.727645 11.316359 2.161793 9.682843 46 H 7.458379 4.030305 8.801425 2.146221 7.225052 47 H 10.958707 5.069799 13.168218 3.406365 11.127579 48 H 9.612118 5.890915 11.099026 3.406491 9.089838 26 27 28 29 30 26 C 0.000000 27 C 2.416412 0.000000 28 C 1.385711 2.791319 0.000000 29 C 2.790476 1.386779 2.428160 0.000000 30 C 2.407527 2.408028 1.400185 1.399141 0.000000 31 C 3.721543 3.722676 2.455469 2.455475 1.437862 32 H 6.806840 6.149392 8.076191 7.528348 8.390602 33 H 5.784142 4.969147 6.883641 6.212525 7.067024 34 H 6.994952 6.436171 8.227474 7.756934 8.562434 35 H 6.180328 4.650139 7.119018 5.833408 6.969574 36 H 7.650725 6.339463 8.706306 7.574303 8.672173 37 H 6.464789 5.525723 7.556363 6.766392 7.686938 38 H 6.954116 5.263807 7.816274 6.352638 7.553856 39 H 8.743316 6.943822 9.629169 8.022899 9.308575 40 H 11.155680 10.228620 12.391074 11.560319 12.575707 41 H 11.162077 9.421493 12.093596 10.500905 11.792561 42 H 9.279678 8.600005 10.435818 9.834899 10.687252 43 H 2.916819 4.305204 4.248103 5.303650 5.278739 44 H 9.938233 8.450408 10.711233 9.341725 10.437553 45 H 1.084564 3.403864 2.134046 3.874917 3.386273 46 H 3.394090 1.083582 3.874814 2.149072 3.394971 47 H 2.149453 3.875394 1.084111 3.408714 2.156473 48 H 3.874652 2.150666 3.408607 1.084207 2.155030 31 32 33 34 35 31 C 0.000000 32 H 9.799522 0.000000 33 H 8.392486 3.331359 0.000000 34 H 9.941013 2.564329 1.782797 0.000000 35 H 8.217671 3.061713 4.263473 4.697363 0.000000 36 H 9.955837 2.504188 4.745635 4.523788 1.777708 37 H 8.998857 2.488943 4.907887 4.832405 1.774795 38 H 8.733976 4.038596 2.563251 3.505337 3.447255 39 H 10.465245 4.296809 4.512935 4.670461 3.443671 40 H 13.940511 4.520502 6.127613 4.696711 6.460285 41 H 12.942491 5.781886 6.577572 6.218217 5.488134 42 H 11.996145 4.679147 3.638102 2.535578 6.706026 43 H 6.620861 5.167920 4.627775 5.200036 5.929776 44 H 11.467933 6.865801 4.777392 5.186087 7.123790 45 H 4.587346 6.828825 5.986835 6.997320 6.638953 46 H 4.601624 5.586772 4.468775 5.938116 3.804481 47 H 2.673524 8.952817 7.777246 9.066763 8.135502 48 H 2.673042 8.063715 6.700375 8.298566 6.059269 36 37 38 39 40 36 H 0.000000 37 H 1.774222 0.000000 38 H 3.960340 4.799201 0.000000 39 H 3.086928 4.627391 2.395588 0.000000 40 H 4.984061 6.205834 5.991006 4.955611 0.000000 41 H 4.457000 6.227287 4.730991 2.502845 4.297049 42 H 6.206832 6.992311 4.582030 5.346502 4.208823 43 H 6.843944 5.658306 6.595371 8.270193 9.361951 44 H 7.147100 8.296776 3.770035 4.604793 6.604213 45 H 7.954245 6.669142 7.473309 9.247332 11.194693 46 H 5.518393 4.930039 4.345841 5.922014 9.466181 47 H 9.688714 8.464674 8.849540 10.688758 13.299149 48 H 7.826557 7.186472 6.447059 8.001664 11.900626 41 42 43 44 45 41 H 0.000000 42 H 6.128176 0.000000 43 H 10.429641 7.506763 0.000000 44 H 5.509689 4.167954 9.335427 0.000000 45 H 11.600536 9.299704 2.266524 10.380793 0.000000 46 H 8.399314 8.025070 4.774166 7.662874 4.294821 47 H 13.146876 11.261733 4.704471 11.655585 2.461877 48 H 10.445251 10.257304 6.323789 9.335594 4.959060 46 47 48 46 H 0.000000 47 H 4.958907 0.000000 48 H 2.485696 4.301026 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2894255 0.0617795 0.0598763 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3108.2825668507 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : TetraHydroFuran, Eps= 7.425700 Eps(inf)= 1.974025 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-44069.chk" B after Tr= -0.000429 -0.000143 0.000224 Rot= 1.000000 0.000005 0.000012 0.000010 Ang= 0.00 deg. ExpMin= 1.17D-01 ExpMax= 2.19D+04 ExpMxC= 3.30D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 1009 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 1009 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= 41381388. Iteration 1 A*A^-1 deviation from unit magnitude is 3.44D-15 for 2944. Iteration 1 A*A^-1 deviation from orthogonality is 2.21D-15 for 2832 2651. Iteration 1 A^-1*A deviation from unit magnitude is 3.44D-15 for 2944. Iteration 1 A^-1*A deviation from orthogonality is 3.77D-15 for 3356 2812. Error on total polarization charges = 0.00945 SCF Done: E(RM062X) = -1794.87981437 A.U. after 10 cycles NFock= 10 Conv=0.79D-08 -V/T= 2.0070 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000019644 -0.000012833 -0.000005938 2 9 -0.000000163 -0.000003169 -0.000000668 3 9 -0.000001935 0.000001133 -0.000000166 4 8 0.000001407 0.000003708 0.000000474 5 7 0.000007728 0.000008606 0.000013519 6 7 -0.000001560 -0.000003944 0.000004242 7 7 -0.000002943 -0.000001213 0.000003220 8 7 -0.000001512 -0.000000401 0.000003537 9 7 0.020417010 0.005864427 -0.009555747 10 6 0.000003194 -0.000003644 -0.000003412 11 6 0.000002841 -0.000001359 -0.000001654 12 6 0.000001424 -0.000007597 -0.000001975 13 6 -0.000002344 0.000010765 0.000004885 14 6 0.000003051 0.000001038 -0.000001248 15 6 -0.000013363 -0.000010143 0.000017305 16 6 0.000000035 0.000002779 0.000000814 17 6 0.000000950 -0.000005682 -0.000000440 18 6 -0.000005834 -0.000009323 0.000021881 19 6 -0.000000355 -0.000000632 -0.000000195 20 6 -0.000000957 0.000001911 0.000000632 21 6 -0.000002912 -0.000007171 -0.000001692 22 6 0.000004359 0.000012634 -0.000015730 23 6 0.000001383 0.000000793 0.000000382 24 6 0.000056419 0.000016611 -0.000028187 25 6 -0.000001344 -0.000000317 0.000004584 26 6 -0.000093542 -0.000023267 -0.000001615 27 6 -0.000059771 -0.000017760 0.000067932 28 6 0.000007043 0.000079039 -0.000239182 29 6 0.000211585 -0.000013412 0.000138545 30 6 -0.000510722 -0.000144658 0.000234043 31 6 -0.019979248 -0.005733967 0.009349280 32 1 -0.000008349 0.000001236 -0.000007525 33 1 -0.000000567 -0.000000075 -0.000000653 34 1 0.000004513 -0.000003634 0.000001351 35 1 -0.000002022 0.000003002 -0.000003082 36 1 -0.000000992 -0.000001176 -0.000002110 37 1 0.000002456 0.000001431 -0.000003939 38 1 -0.000004473 -0.000001138 -0.000001414 39 1 -0.000000333 0.000003528 0.000001021 40 1 0.000000149 -0.000001296 -0.000000204 41 1 -0.000000635 0.000002935 0.000000572 42 1 0.000001804 -0.000001461 0.000004355 43 1 0.000000150 -0.000002361 -0.000004750 44 1 -0.000000496 0.000001104 0.000005836 45 1 -0.000010223 -0.000007793 0.000003312 46 1 -0.000007793 -0.000001228 0.000004984 47 1 0.000005897 -0.000001280 0.000001056 48 1 0.000000634 0.000005256 -0.000006238 ------------------------------------------------------------------- Cartesian Forces: Max 0.020417010 RMS 0.002716342 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.023292297 RMS 0.001445001 Search for a local minimum. Step number 214 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 63 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Use linear search instead of GDIIS. Skip linear search -- no minimum in search direction. Steepest descent instead of Quadratic search. Steepest descent step scaled to max of 0.05000. Iteration 1 RMS(Cart)= 0.00313733 RMS(Int)= 0.00000013 Iteration 2 RMS(Cart)= 0.00000038 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29787 -0.00001 0.00000 -0.00002 -0.00002 3.29784 R2 3.24211 0.00002 0.00000 0.00005 0.00005 3.24216 R3 2.55464 -0.00000 0.00000 -0.00000 -0.00000 2.55464 R4 2.53213 0.00000 0.00000 0.00000 0.00000 2.53214 R5 2.65869 0.00000 0.00000 0.00000 0.00000 2.65869 R6 1.83934 -0.00000 0.00000 -0.00000 -0.00000 1.83934 R7 2.54914 -0.00000 0.00000 -0.00000 -0.00000 2.54914 R8 2.74124 0.00000 0.00000 0.00001 0.00001 2.74125 R9 2.53556 -0.00000 0.00000 -0.00000 -0.00000 2.53556 R10 2.44880 0.00001 0.00000 0.00003 0.00003 2.44883 R11 2.60880 0.00001 0.00000 0.00002 0.00002 2.60882 R12 2.49833 0.00000 0.00000 0.00000 0.00000 2.49834 R13 2.49886 0.00000 0.00000 0.00000 0.00000 2.49886 R14 2.56132 -0.00000 0.00000 -0.00000 -0.00000 2.56131 R15 2.17104 0.02329 0.00000 0.05000 0.05000 2.22104 R16 2.93984 0.00000 0.00000 0.00000 0.00000 2.93984 R17 2.92473 -0.00000 0.00000 -0.00000 -0.00000 2.92473 R18 2.89469 0.00000 0.00000 0.00000 0.00000 2.89469 R19 2.89268 -0.00000 0.00000 -0.00000 -0.00000 2.89268 R20 2.84856 0.00000 0.00000 0.00001 0.00001 2.84856 R21 2.06948 0.00000 0.00000 0.00000 0.00000 2.06948 R22 2.06506 -0.00000 0.00000 -0.00000 -0.00000 2.06506 R23 2.05967 -0.00000 0.00000 -0.00000 -0.00000 2.05967 R24 2.63333 0.00000 0.00000 0.00000 0.00000 2.63333 R25 2.63704 -0.00000 0.00000 -0.00000 -0.00000 2.63704 R26 2.06065 -0.00000 0.00000 -0.00000 -0.00000 2.06065 R27 2.06427 0.00000 0.00000 0.00000 0.00000 2.06427 R28 2.06364 0.00000 0.00000 0.00000 0.00000 2.06364 R29 2.61507 0.00000 0.00000 0.00000 0.00000 2.61507 R30 2.63055 0.00000 0.00000 0.00000 0.00000 2.63055 R31 2.04781 0.00000 0.00000 0.00000 0.00000 2.04781 R32 2.58574 -0.00001 0.00000 -0.00002 -0.00002 2.58573 R33 2.78746 0.00004 0.00000 0.00009 0.00009 2.78755 R34 2.62053 -0.00000 0.00000 -0.00000 -0.00000 2.62053 R35 2.04592 0.00000 0.00000 0.00000 0.00000 2.04592 R36 2.61807 -0.00000 0.00000 -0.00000 -0.00000 2.61807 R37 2.04693 0.00000 0.00000 0.00000 0.00000 2.04693 R38 2.04313 -0.00000 0.00000 -0.00000 -0.00000 2.04313 R39 2.04065 -0.00000 0.00000 -0.00001 -0.00001 2.04065 R40 2.64793 -0.00007 0.00000 -0.00015 -0.00015 2.64777 R41 2.64704 -0.00007 0.00000 -0.00015 -0.00015 2.64689 R42 2.04175 0.00000 0.00000 0.00000 0.00000 2.04175 R43 2.61861 0.00009 0.00000 0.00019 0.00019 2.61880 R44 2.04953 0.00001 0.00000 0.00002 0.00002 2.04954 R45 2.62063 0.00009 0.00000 0.00019 0.00019 2.62082 R46 2.04767 0.00000 0.00000 0.00001 0.00001 2.04768 R47 2.64597 -0.00017 0.00000 -0.00037 -0.00037 2.64560 R48 2.04867 0.00001 0.00000 0.00001 0.00001 2.04869 R49 2.64399 -0.00018 0.00000 -0.00038 -0.00038 2.64362 R50 2.04885 0.00001 0.00000 0.00001 0.00001 2.04887 R51 2.71717 0.00050 0.00000 0.00107 0.00107 2.71824 A1 1.56070 -0.00000 0.00000 -0.00001 -0.00001 1.56069 A2 1.87638 -0.00000 0.00000 -0.00000 -0.00000 1.87638 A3 2.09759 0.00000 0.00000 0.00000 0.00000 2.09759 A4 1.91306 -0.00000 0.00000 -0.00000 -0.00000 1.91305 A5 2.26402 -0.00000 0.00000 -0.00000 -0.00000 2.26402 A6 1.95074 0.00001 0.00000 0.00003 0.00003 1.95077 A7 1.79293 0.00000 0.00000 0.00000 0.00000 1.79294 A8 1.79177 -0.00000 0.00000 -0.00000 -0.00000 1.79177 A9 1.87142 0.00000 0.00000 0.00000 0.00000 1.87143 A10 1.90143 0.00000 0.00000 0.00000 0.00000 1.90143 A11 1.92967 -0.00000 0.00000 -0.00000 -0.00000 1.92966 A12 1.92138 -0.00000 0.00000 -0.00000 -0.00000 1.92137 A13 1.91064 0.00000 0.00000 0.00000 0.00000 1.91064 A14 1.92849 0.00000 0.00000 0.00000 0.00000 1.92849 A15 1.94037 -0.00000 0.00000 -0.00000 -0.00000 1.94036 A16 1.94837 0.00000 0.00000 0.00000 0.00000 1.94837 A17 1.85791 -0.00000 0.00000 -0.00000 -0.00000 1.85791 A18 1.92055 0.00000 0.00000 0.00000 0.00000 1.92056 A19 1.91220 -0.00000 0.00000 -0.00000 -0.00000 1.91220 A20 1.88232 -0.00000 0.00000 -0.00000 -0.00000 1.88232 A21 1.92777 0.00000 0.00000 0.00000 0.00000 1.92777 A22 1.89947 0.00000 0.00000 0.00000 0.00000 1.89948 A23 1.87788 -0.00000 0.00000 -0.00000 -0.00000 1.87787 A24 1.89336 -0.00000 0.00000 -0.00000 -0.00000 1.89335 A25 1.95315 -0.00000 0.00000 -0.00000 -0.00000 1.95315 A26 1.91162 -0.00000 0.00000 -0.00000 -0.00000 1.91162 A27 2.13272 0.00000 0.00000 0.00000 0.00000 2.13273 A28 2.11511 -0.00000 0.00000 -0.00000 -0.00000 2.11511 A29 2.03535 -0.00000 0.00000 -0.00000 -0.00000 2.03535 A30 1.91672 -0.00000 0.00000 -0.00000 -0.00000 1.91672 A31 1.92915 0.00000 0.00000 0.00000 0.00000 1.92915 A32 1.91892 -0.00000 0.00000 -0.00000 -0.00000 1.91892 A33 1.90343 -0.00000 0.00000 -0.00000 -0.00000 1.90343 A34 1.89927 0.00000 0.00000 0.00000 0.00000 1.89927 A35 1.89592 -0.00000 0.00000 -0.00000 -0.00000 1.89592 A36 1.98866 -0.00000 0.00000 -0.00001 -0.00001 1.98865 A37 2.11414 -0.00000 0.00000 -0.00000 -0.00000 2.11414 A38 2.18038 0.00000 0.00000 0.00001 0.00001 2.18039 A39 2.07459 0.00000 0.00000 0.00000 0.00000 2.07459 A40 2.04854 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2.10989 A59 2.25183 -0.00001 0.00000 -0.00002 -0.00002 2.25182 A60 2.06681 0.00000 0.00000 0.00000 0.00000 2.06681 A61 2.08225 0.00000 0.00000 0.00000 0.00000 2.08225 A62 2.13413 -0.00000 0.00000 -0.00000 -0.00000 2.13413 A63 2.11847 0.00002 0.00000 0.00004 0.00004 2.11852 A64 2.08474 0.00003 0.00000 0.00007 0.00007 2.08481 A65 2.07997 -0.00005 0.00000 -0.00011 -0.00011 2.07986 A66 2.00136 -0.00000 0.00000 -0.00000 -0.00000 2.00136 A67 2.12466 0.00000 0.00000 0.00000 0.00000 2.12466 A68 2.15715 -0.00000 0.00000 -0.00000 -0.00000 2.15715 A69 2.10631 -0.00001 0.00000 -0.00001 -0.00001 2.10629 A70 2.09970 -0.00001 0.00000 -0.00002 -0.00002 2.09968 A71 2.07711 0.00001 0.00000 0.00003 0.00003 2.07714 A72 2.10536 -0.00001 0.00000 -0.00001 -0.00001 2.10535 A73 2.07630 -0.00001 0.00000 -0.00001 -0.00001 2.07628 A74 2.10152 0.00001 0.00000 0.00003 0.00003 2.10155 A75 2.08704 0.00005 0.00000 0.00011 0.00011 2.08715 A76 2.10302 -0.00003 0.00000 -0.00005 -0.00005 2.10297 A77 2.09311 -0.00003 0.00000 -0.00006 -0.00006 2.09305 A78 2.08773 0.00005 0.00000 0.00011 0.00011 2.08784 A79 2.10331 -0.00003 0.00000 -0.00005 -0.00005 2.10325 A80 2.09215 -0.00003 0.00000 -0.00006 -0.00006 2.09209 A81 2.09994 -0.00004 0.00000 -0.00009 -0.00009 2.09985 A82 2.09098 0.00002 0.00000 0.00005 0.00005 2.09103 A83 2.09226 0.00002 0.00000 0.00004 0.00004 2.09230 A84 3.14138 0.00000 0.00000 0.00000 0.00000 3.14138 A85 3.14154 0.00000 0.00000 0.00000 0.00000 3.14154 D1 0.00633 0.00000 0.00000 0.00000 0.00000 0.00633 D2 -3.13702 0.00000 0.00000 0.00000 0.00000 -3.13701 D3 -0.00627 -0.00000 0.00000 -0.00000 -0.00000 -0.00627 D4 3.12701 -0.00000 0.00000 -0.00000 -0.00000 3.12701 D5 -2.89473 -0.00000 0.00000 -0.00001 -0.00001 -2.89474 D6 -0.81578 -0.00000 0.00000 -0.00001 -0.00001 -0.81578 D7 1.30668 -0.00000 0.00000 -0.00001 -0.00001 1.30667 D8 3.02915 -0.00000 0.00000 -0.00001 -0.00001 3.02915 D9 0.01430 0.00000 0.00000 0.00000 0.00000 0.01430 D10 -1.02103 0.00000 0.00000 0.00000 0.00000 -1.02102 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1.25959 D48 -3.04141 0.00000 0.00000 0.00001 0.00001 -3.04140 D49 0.10178 0.00000 0.00000 0.00001 0.00001 0.10179 D50 1.18386 0.00000 0.00000 0.00000 0.00000 1.18387 D51 -1.95613 0.00000 0.00000 0.00001 0.00001 -1.95612 D52 -0.93501 0.00000 0.00000 0.00001 0.00001 -0.93500 D53 2.20819 0.00000 0.00000 0.00001 0.00001 2.20820 D54 1.10729 -0.00000 0.00000 -0.00000 -0.00000 1.10729 D55 -0.99361 -0.00000 0.00000 -0.00000 -0.00000 -0.99361 D56 -3.08659 -0.00000 0.00000 -0.00000 -0.00000 -3.08659 D57 -1.06047 -0.00000 0.00000 -0.00000 -0.00000 -1.06047 D58 3.12182 -0.00000 0.00000 -0.00000 -0.00000 3.12181 D59 1.02884 -0.00000 0.00000 -0.00000 -0.00000 1.02883 D60 -3.12719 -0.00000 0.00000 -0.00000 -0.00000 -3.12719 D61 1.05510 -0.00000 0.00000 -0.00000 -0.00000 1.05509 D62 -1.03788 -0.00000 0.00000 -0.00000 -0.00000 -1.03788 D63 1.85939 0.00000 0.00000 0.00001 0.00001 1.85940 D64 -1.28416 0.00001 0.00000 0.00001 0.00001 -1.28415 D65 -2.26068 0.00000 0.00000 0.00001 0.00001 -2.26066 D66 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0.00000 0.00000 -0.00737 D85 0.00531 0.00000 0.00000 0.00000 0.00000 0.00531 D86 -3.12710 0.00000 0.00000 0.00000 0.00000 -3.12710 D87 3.13925 0.00000 0.00000 0.00000 0.00000 3.13925 D88 0.00684 0.00000 0.00000 0.00000 0.00000 0.00684 D89 -2.96387 0.00001 0.00000 0.00003 0.00003 -2.96385 D90 0.17782 0.00001 0.00000 0.00003 0.00003 0.17785 D91 0.18566 0.00001 0.00000 0.00003 0.00003 0.18569 D92 -2.95583 0.00001 0.00000 0.00003 0.00003 -2.95580 D93 3.14090 -0.00000 0.00000 -0.00000 -0.00000 3.14090 D94 -0.00130 0.00000 0.00000 0.00000 0.00000 -0.00130 D95 -0.00252 0.00000 0.00000 0.00000 0.00000 -0.00252 D96 3.13847 0.00000 0.00000 0.00000 0.00000 3.13847 D97 3.14016 -0.00000 0.00000 -0.00000 -0.00000 3.14016 D98 -0.00082 -0.00000 0.00000 -0.00000 -0.00000 -0.00082 D99 -0.00173 -0.00000 0.00000 -0.00000 -0.00000 -0.00173 D100 3.14048 -0.00000 0.00000 -0.00000 -0.00000 3.14048 D101 -3.13355 0.00000 0.00000 0.00000 0.00000 -3.13355 D102 0.02095 0.00000 0.00000 0.00000 0.00000 0.02095 D103 0.00794 0.00000 0.00000 0.00000 0.00000 0.00794 D104 -3.12074 0.00000 0.00000 0.00000 0.00000 -3.12074 D105 3.13515 -0.00000 0.00000 -0.00000 -0.00000 3.13515 D106 -0.00375 -0.00000 0.00000 -0.00000 -0.00000 -0.00375 D107 -0.00635 -0.00000 0.00000 -0.00000 -0.00000 -0.00635 D108 3.13794 -0.00000 0.00000 -0.00000 -0.00000 3.13794 D109 -0.00425 -0.00000 0.00000 -0.00000 -0.00000 -0.00425 D110 -3.13943 0.00000 0.00000 0.00000 0.00000 -3.13943 D111 3.12461 -0.00000 0.00000 -0.00000 -0.00000 3.12460 D112 -0.01058 -0.00000 0.00000 -0.00000 -0.00000 -0.01058 D113 0.00109 -0.00000 0.00000 -0.00000 -0.00000 0.00109 D114 -3.13892 -0.00000 0.00000 -0.00000 -0.00000 -3.13892 D115 3.13995 -0.00000 0.00000 -0.00000 -0.00000 3.13995 D116 -0.00006 -0.00000 0.00000 -0.00000 -0.00000 -0.00006 D117 -0.00112 0.00000 0.00000 0.00000 0.00000 -0.00112 D118 -3.13966 0.00000 0.00000 0.00000 0.00000 -3.13966 D119 3.13411 -0.00000 0.00000 -0.00000 -0.00000 3.13410 D120 -0.00443 -0.00000 0.00000 -0.00000 -0.00000 -0.00443 D121 0.00269 0.00000 0.00000 0.00000 0.00000 0.00269 D122 3.14122 -0.00000 0.00000 -0.00000 -0.00000 3.14122 D123 -3.14048 0.00000 0.00000 0.00000 0.00000 -3.14048 D124 -0.00194 -0.00000 0.00000 -0.00000 -0.00000 -0.00194 Item Value Threshold Converged? Maximum Force 0.023292 0.000002 NO RMS Force 0.001445 0.000001 NO Maximum Displacement 0.044400 0.000006 NO RMS Displacement 0.003137 0.000004 NO Predicted change in Energy=-7.323804D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.754055 -1.552198 2.612939 2 9 0 -3.555534 -0.921841 1.741424 3 9 0 -6.939776 -0.985441 -1.489169 4 8 0 -0.784270 0.305983 -1.223108 5 7 0 -2.201518 2.003533 0.785817 6 7 0 1.568124 -1.039008 0.239305 7 7 0 -1.992226 2.742919 -0.322859 8 7 0 -3.826811 3.466188 0.768896 9 7 0 8.709626 0.785523 -1.738262 10 6 0 -1.506704 -0.180248 -0.118081 11 6 0 -0.868135 -1.539538 0.287818 12 6 0 -1.386048 0.832414 1.046105 13 6 0 -2.976771 -0.397453 -0.489773 14 6 0 -0.781113 -2.489059 -0.909684 15 6 0 0.497187 -1.351818 0.898473 16 6 0 -3.935012 -0.762762 0.453710 17 6 0 -3.421177 -0.238523 -1.802995 18 6 0 2.667068 -0.933528 1.068195 19 6 0 -5.270610 -0.966396 0.154194 20 6 0 -4.753108 -0.433923 -2.157284 21 6 0 -3.304370 2.437446 1.414910 22 6 0 2.412748 -1.174021 2.390976 23 6 0 -5.653060 -0.794559 -1.167626 24 6 0 3.971874 -0.574741 0.481084 25 6 0 -2.990632 3.608849 -0.288237 26 6 0 5.155128 -0.657672 1.226893 27 6 0 4.032604 -0.141603 -0.849553 28 6 0 6.372028 -0.307894 0.663616 29 6 0 5.245321 0.209123 -1.423780 30 6 0 6.418459 0.127798 -0.666041 31 6 0 7.679300 0.489770 -1.256243 32 1 0 -1.521224 -1.972888 1.052655 33 1 0 -0.341220 1.141542 1.129443 34 1 0 -1.716116 0.404908 1.992805 35 1 0 -0.119986 -2.068266 -1.667918 36 1 0 -1.769932 -2.646636 -1.346339 37 1 0 -0.382487 -3.454600 -0.591318 38 1 0 -1.022459 1.242511 -1.339563 39 1 0 -2.695352 0.037030 -2.559009 40 1 0 -5.980930 -1.245590 0.922073 41 1 0 -5.095348 -0.311551 -3.177675 42 1 0 -3.673062 1.982835 2.323945 43 1 0 3.091420 -1.143069 3.230353 44 1 0 -3.111942 4.367021 -1.048389 45 1 0 5.131950 -1.009128 2.252679 46 1 0 3.115947 -0.081981 -1.424308 47 1 0 7.285936 -0.375147 1.242892 48 1 0 5.289756 0.546507 -2.453206 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.441783 0.000000 3 F 8.737478 4.679089 0.000000 4 O 4.531504 4.239799 6.295142 0.000000 5 N 4.971620 3.362195 6.046538 2.987649 0.000000 6 N 2.561291 5.340596 8.681870 3.079190 4.875032 7 N 5.882941 4.487277 6.303903 2.865006 1.348947 8 N 7.040527 4.502687 5.882721 4.817887 2.186601 9 N 9.364241 12.863027 15.751259 9.519948 11.265327 10 C 3.801546 2.864510 5.660961 1.406917 2.463473 11 C 2.835110 3.117151 6.350554 2.386604 3.818281 12 C 3.566705 2.875334 6.369937 2.405949 1.450607 13 C 4.987917 2.363934 4.129156 2.416539 2.827168 14 C 3.955163 4.145112 6.365988 2.812562 5.007560 15 C 1.745144 4.161729 7.819429 2.981868 4.307444 16 C 5.222339 1.351857 3.585104 3.725736 3.281415 17 C 6.217618 3.612185 3.610666 2.754276 3.635428 18 C 2.535469 6.258925 9.941542 4.324140 5.692907 19 C 6.533389 2.337257 2.342460 4.862423 4.317262 20 C 7.371187 4.107574 2.352035 4.143889 4.594959 21 C 5.815784 3.384450 5.776332 4.225302 1.341761 22 C 1.715678 6.008818 10.127230 5.047072 5.827935 23 C 7.477821 3.588647 1.339949 4.991932 4.853700 24 C 3.981782 7.640078 11.095705 5.128435 6.697098 25 C 7.005420 4.996577 6.176202 4.080556 2.086464 26 C 4.700079 8.729842 12.400448 6.496736 7.835610 27 C 4.972676 8.056163 11.023352 4.852026 6.792666 28 C 6.075342 10.004753 13.501766 7.426249 8.880502 29 C 6.290376 9.420862 12.243686 6.033707 7.972304 30 C 6.757187 10.313979 13.429791 7.226437 8.940373 31 C 8.191412 11.713246 14.695166 8.465630 10.202551 32 H 2.790763 2.391133 6.066022 3.303853 4.043009 33 H 3.264449 3.868318 7.410947 2.535537 2.078897 34 H 3.211942 2.281866 6.429917 3.349659 2.061076 35 H 4.399547 4.974021 6.907532 2.505232 5.189714 36 H 4.821221 3.962016 5.432058 3.115233 5.133851 37 H 3.895910 4.682390 7.064059 3.834393 5.915791 38 H 5.156420 4.537991 6.324618 0.973335 2.546875 39 H 6.416626 4.489217 4.495013 2.347169 3.911377 40 H 6.950759 2.580445 2.607902 5.832191 4.985912 41 H 8.323817 5.190474 2.589806 4.773581 5.426153 42 H 5.672683 2.964841 5.832831 4.872220 2.128781 43 H 2.451911 6.815266 11.087093 6.078984 6.625108 44 H 7.961684 5.995989 6.595108 4.684081 3.127181 45 H 4.426136 8.702952 12.638376 6.986578 8.062726 46 H 4.903003 7.432084 10.096436 3.924626 6.124496 47 H 6.777016 10.866686 14.498534 8.466009 9.791773 48 H 7.116388 9.898996 12.362754 6.201999 8.290559 6 7 8 9 10 6 N 0.000000 7 N 5.224471 0.000000 8 N 7.048588 2.254052 0.000000 9 N 7.631562 10.971071 13.062698 0.000000 10 C 3.212439 2.970281 4.412043 10.388990 0.000000 11 C 2.487618 4.469446 5.834595 10.062029 1.555697 12 C 3.588911 2.427250 3.601518 10.472705 1.547699 13 C 4.647496 3.295318 4.151449 11.812284 1.531805 14 C 2.990274 5.402291 6.896294 10.073905 2.546316 15 C 1.295863 4.945269 6.475100 8.886212 2.534075 16 C 5.514235 4.082557 4.242059 12.926284 2.561824 17 C 5.450220 3.622389 4.528140 12.174123 2.550988 18 C 1.380530 6.095925 7.849684 6.880687 4.403982 19 C 6.839649 4.973369 4.702149 14.216104 3.854756 20 C 6.787322 4.591286 4.963005 13.524343 3.842113 21 C 6.099917 2.198836 1.322342 12.530262 3.526186 22 C 2.315450 6.489307 7.943222 7.780816 4.758683 23 C 7.361026 5.160338 5.023870 14.460603 4.321017 24 C 2.460084 6.871949 8.788142 5.405748 5.525346 25 C 6.531702 1.322062 1.355389 12.123109 4.072867 26 C 3.739965 8.065383 9.893999 4.848651 6.812995 27 C 2.839825 6.700481 8.798065 4.850145 5.587529 28 C 4.877710 8.957753 10.875252 3.525471 7.918445 29 C 4.224389 7.746885 9.885337 3.525982 6.888128 30 C 5.070191 8.814548 10.870578 2.613753 7.950055 31 C 6.474588 9.974282 12.056154 1.175323 9.280464 32 H 3.328324 4.934847 5.914372 10.957570 2.141119 33 H 3.031954 2.720185 4.205154 9.500963 2.159121 34 H 3.993231 3.302246 3.914642 11.079794 2.200477 35 H 2.747106 5.334975 7.092869 9.279608 2.808842 36 H 4.030056 5.490376 6.787605 11.034240 2.767846 37 H 3.214016 6.408788 7.849258 10.097557 3.494166 38 H 3.795955 2.055567 4.153881 9.750964 1.936687 39 H 5.212068 3.580026 4.910629 11.458944 2.723641 40 H 7.582682 5.776488 5.183101 15.067025 4.715460 41 H 7.523750 5.206643 5.608558 13.923103 4.717703 42 H 6.399007 3.226222 2.154565 13.086865 3.916060 43 H 3.358218 7.319131 8.669830 7.744084 5.769037 44 H 7.265420 2.101872 2.150596 12.371440 4.911204 45 H 4.093339 8.453705 10.123708 5.652270 7.097836 46 H 2.465616 5.940259 8.099478 5.669249 4.804664 47 H 5.843053 9.912527 11.767484 3.501617 8.899481 48 H 4.859425 7.898725 10.100410 3.501969 7.223078 11 12 13 14 15 11 C 0.000000 12 C 2.543500 0.000000 13 C 2.520982 2.530195 0.000000 14 C 1.530742 3.901697 3.061382 0.000000 15 C 1.507396 2.887774 3.860883 2.489337 0.000000 16 C 3.168065 3.064757 1.393498 3.845260 4.493238 17 C 3.547135 3.661424 1.395460 3.582298 4.887835 18 C 3.670681 4.421175 5.879418 4.268680 2.216339 19 C 4.441636 4.372761 2.449507 4.858593 5.828377 20 C 4.721644 4.816887 2.436657 4.642934 6.143759 21 C 4.798123 2.528261 3.431004 6.003417 5.392315 22 C 3.914214 4.501701 6.160250 4.777492 2.434862 23 C 5.056562 5.074942 2.789212 5.164662 6.511899 24 C 4.939015 5.568363 7.018380 5.309400 3.584901 25 C 5.598457 3.473290 4.011391 6.515570 6.179107 26 C 6.159484 6.711186 8.315193 6.569466 4.720817 27 C 5.221597 5.822716 7.023264 5.355935 4.125456 28 C 7.353783 7.850754 9.420104 7.642001 5.971490 29 C 6.584962 7.103793 8.297174 6.622869 5.511277 30 C 7.535537 8.021114 9.411552 7.664277 6.300670 31 C 8.919690 9.359420 10.720378 8.976197 7.721205 32 H 1.095122 2.808564 2.641911 2.159854 2.117423 33 H 2.859050 1.092782 3.454923 4.187220 2.640666 34 H 2.721567 1.089930 2.897624 4.204012 3.030240 35 H 2.159672 4.169266 3.512957 1.090447 2.735062 36 H 2.170108 4.239686 2.692395 1.092365 3.443190 37 H 2.162451 4.697529 4.010832 1.092030 2.723049 38 H 3.226760 2.447812 2.689044 3.763996 3.748155 39 H 3.732119 3.917111 2.133005 3.572914 4.906667 40 H 5.160364 5.044445 3.426020 5.651517 6.479030 41 H 5.602403 5.736539 3.423532 5.338347 6.998113 42 H 4.941714 2.861254 3.750679 6.230374 5.526558 43 H 4.949119 5.359216 7.156691 5.826500 3.494466 44 H 6.458139 4.456350 4.799014 7.242779 7.037130 45 H 6.335853 6.879782 8.581756 6.866953 4.840696 46 H 4.574796 5.216035 6.172041 4.609332 3.723668 47 H 8.291975 8.757867 10.407967 8.612751 6.867287 48 H 7.055808 7.542763 8.548778 6.960789 6.148667 16 17 18 19 20 16 C 0.000000 17 C 2.373093 0.000000 18 C 6.632813 6.767089 0.000000 19 C 1.383835 2.789406 7.990194 0.000000 20 C 2.755849 1.392027 8.106314 2.427811 0.000000 21 C 3.400434 4.186810 6.865985 4.128152 4.806680 22 C 6.649526 7.245636 1.368307 8.005017 8.519619 23 C 2.362505 2.386246 8.616422 1.386724 1.385422 24 C 7.909168 7.745145 1.475109 9.256552 9.116256 25 C 4.533577 4.157178 7.381237 5.130975 4.789954 26 C 9.123568 9.105433 2.508331 10.485323 10.472624 27 C 8.097360 7.515138 2.483866 9.393486 8.887314 28 C 10.319207 10.099300 3.779131 11.672367 11.477892 29 C 9.420618 8.686333 3.763374 10.698442 10.045901 30 C 10.451857 9.911877 4.266957 11.768789 11.284647 31 C 11.806143 11.137772 5.705371 13.107628 12.499194 32 H 2.765775 3.843512 4.315356 3.984740 4.808034 33 H 4.122904 4.471008 3.655060 5.449165 5.722711 34 H 2.942069 4.210622 4.675319 4.230295 5.210585 35 H 4.556322 3.776780 4.067139 5.573431 4.937243 36 H 3.387732 2.955360 5.334012 4.162878 3.801720 37 H 4.578046 4.587478 4.290638 5.535404 5.538869 38 H 3.964834 2.856936 4.913762 5.015712 4.170952 39 H 3.354534 1.083655 6.546307 3.873020 2.148846 40 H 2.153664 3.872017 8.654860 1.082655 3.413032 41 H 3.838870 2.167470 8.869576 3.400131 1.083191 42 H 3.332372 4.693561 7.090791 3.994739 5.204674 43 H 7.564730 8.280503 2.213348 8.911651 9.542858 44 H 5.408181 4.677189 8.122358 5.878043 5.193471 45 H 9.246988 9.497279 2.735756 10.612197 10.839419 46 H 7.328467 6.549955 2.671928 8.579522 7.910951 47 H 11.255342 11.132761 4.655776 12.617515 12.510125 48 H 9.760158 8.770371 4.633494 10.982201 10.094946 21 22 23 24 25 21 C 0.000000 22 C 6.832338 0.000000 23 C 4.757278 8.824109 0.000000 24 C 7.930261 2.537261 9.767595 0.000000 25 C 2.090772 7.697437 5.220330 8.159091 0.000000 26 C 9.009895 3.023632 11.071105 1.401141 9.319454 27 C 8.100030 3.767074 9.712858 1.400675 7.981654 28 C 10.086328 4.405660 12.173456 2.421831 10.193444 29 C 9.280130 4.948628 10.947497 2.421698 8.982122 30 C 10.207755 5.204403 12.117092 2.791995 10.039495 31 C 11.470376 6.618684 13.394371 4.230425 11.158545 32 H 4.770942 4.231481 4.836339 5.696984 5.925617 33 H 3.246709 3.812825 6.102513 4.687086 3.888033 34 H 2.643430 4.438364 5.189082 5.966426 4.134341 35 H 6.320251 4.867139 5.699783 4.857175 6.509513 36 H 5.985557 5.799218 4.305904 6.371856 6.460710 37 H 6.875941 4.680647 5.931854 5.329549 7.535687 38 H 3.771221 5.617579 5.061786 5.617876 3.252467 39 H 4.682407 7.215378 3.372762 7.353117 4.242816 40 H 4.579477 8.521539 2.162815 9.985130 5.828577 41 H 5.644150 9.387504 2.141176 9.781120 5.305489 42 H 1.081179 6.856188 4.881125 8.269363 3.151686 43 H 7.551295 1.079865 9.794366 2.942223 8.482485 44 H 3.134985 8.547197 5.754425 8.771588 1.080450 45 H 9.151624 2.727705 11.316402 2.161716 9.682887 46 H 7.458495 4.030314 8.801655 2.146146 7.225177 47 H 10.958780 5.069937 13.168300 3.406346 11.127642 48 H 9.612335 5.890967 11.099387 3.406475 9.090096 26 27 28 29 30 26 C 0.000000 27 C 2.416198 0.000000 28 C 1.385811 2.791099 0.000000 29 C 2.790257 1.386878 2.427756 0.000000 30 C 2.407523 2.408020 1.399990 1.398941 0.000000 31 C 3.722100 3.723228 2.455827 2.455827 1.438430 32 H 6.806895 6.149553 8.076322 7.528614 8.390791 33 H 5.784160 4.969227 6.883717 6.212712 7.067157 34 H 6.994976 6.436261 8.227569 7.757125 8.562568 35 H 6.180334 4.650350 7.119074 5.833749 6.969772 36 H 7.650748 6.339669 8.706385 7.574637 8.672372 37 H 6.464818 5.525908 7.556460 6.766689 7.687134 38 H 6.954133 5.263986 7.816324 6.352956 7.554038 39 H 8.743323 6.944029 9.629209 8.023257 9.308766 40 H 11.155731 10.228798 12.391192 11.560620 12.575896 41 H 11.162091 9.421706 12.093645 10.501271 11.792756 42 H 9.279694 8.600093 10.435897 9.835093 10.687375 43 H 2.916908 4.305159 4.248299 5.303647 5.278843 44 H 9.938254 8.450548 10.711278 9.341996 10.437708 45 H 1.084572 3.403675 2.134161 3.874705 3.386242 46 H 3.393898 1.083586 3.874600 2.149180 3.394932 47 H 2.149516 3.875182 1.084118 3.408316 2.156268 48 H 3.874442 2.150728 3.408210 1.084214 2.154820 31 32 33 34 35 31 C 0.000000 32 H 9.800272 0.000000 33 H 8.393155 3.331363 0.000000 34 H 9.941698 2.564328 1.782796 0.000000 35 H 8.218388 3.061712 4.263455 4.697352 0.000000 36 H 9.956563 2.504189 4.745630 4.523792 1.777708 37 H 8.999588 2.488943 4.907876 4.832397 1.774795 38 H 8.734654 4.038596 2.563254 3.505340 3.447248 39 H 10.465925 4.296797 4.512933 4.670465 3.443664 40 H 13.941249 4.520508 6.127621 4.696727 6.460303 41 H 12.943171 5.781876 6.577574 6.218230 5.488136 42 H 11.996795 4.679137 3.638101 2.535575 6.706022 43 H 6.621506 5.167926 4.627774 5.200016 5.929771 44 H 11.468530 6.865800 4.777402 5.186090 7.123801 45 H 4.587834 6.828881 5.986871 6.997359 6.638953 46 H 4.602102 5.586969 4.468854 5.938228 3.804726 47 H 2.673666 8.952934 7.777321 9.066851 8.135549 48 H 2.673174 8.063985 6.700547 8.298753 6.059623 36 37 38 39 40 36 H 0.000000 37 H 1.774223 0.000000 38 H 3.960332 4.799197 0.000000 39 H 3.086913 4.627379 2.395580 0.000000 40 H 4.984087 6.205855 5.990999 4.955610 0.000000 41 H 4.456996 6.227284 4.730982 2.502846 4.297048 42 H 6.206842 6.992305 4.582036 5.346523 4.208827 43 H 6.843944 5.658301 6.595387 8.270192 9.361955 44 H 7.147108 8.296783 3.770051 4.604818 6.604182 45 H 7.954265 6.669158 7.473341 9.247348 11.194754 46 H 5.518636 4.930261 4.346018 5.922238 9.466396 47 H 9.688783 8.464754 8.849594 10.688800 13.299260 48 H 7.826910 7.186782 6.447378 8.002044 11.900945 41 42 43 44 45 41 H 0.000000 42 H 6.128208 0.000000 43 H 10.429642 7.506735 0.000000 44 H 5.509701 4.167953 9.335440 0.000000 45 H 11.600560 9.299739 2.266616 10.380837 0.000000 46 H 8.399546 8.025179 4.774137 7.662998 4.294660 47 H 13.146926 11.261811 4.704643 11.655642 2.461962 48 H 10.445646 10.257500 6.323780 9.335865 4.958857 46 47 48 46 H 0.000000 47 H 4.958700 0.000000 48 H 2.485774 4.300618 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2892798 0.0617323 0.0598287 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3107.4065659737 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : TetraHydroFuran, Eps= 7.425700 Eps(inf)= 1.974025 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-44069.chk" B after Tr= 0.000428 0.000145 -0.000220 Rot= 1.000000 -0.000005 -0.000012 -0.000010 Ang= -0.00 deg. ExpMin= 1.17D-01 ExpMax= 2.19D+04 ExpMxC= 3.30D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 1009 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 1009 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= 41381388. Iteration 1 A*A^-1 deviation from unit magnitude is 4.00D-15 for 211. Iteration 1 A*A^-1 deviation from orthogonality is 2.62D-15 for 3437 3140. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 242. Iteration 1 A^-1*A deviation from orthogonality is 4.22D-15 for 3683 242. Error on total polarization charges = 0.00946 SCF Done: E(RM062X) = -1794.87932465 A.U. after 10 cycles NFock= 10 Conv=0.84D-08 -V/T= 2.0070 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000038745 0.000000597 0.000002572 2 9 0.000002103 -0.000003339 -0.000000198 3 9 0.000002764 0.000001712 0.000001084 4 8 0.000004748 -0.000002044 0.000005372 5 7 0.000010038 0.000005533 0.000014447 6 7 0.000003261 0.000006891 -0.000011956 7 7 -0.000000846 -0.000001632 0.000000330 8 7 0.000000723 -0.000004281 0.000005805 9 7 -0.035992286 -0.010328195 0.016839533 10 6 0.000001595 0.000003310 -0.000005482 11 6 -0.000000906 -0.000002073 -0.000004030 12 6 -0.000001874 -0.000003818 -0.000003111 13 6 -0.000003243 0.000007259 0.000006511 14 6 0.000007772 -0.000002472 -0.000001815 15 6 0.000018876 -0.000000102 -0.000017079 16 6 -0.000002003 0.000002865 0.000000193 17 6 0.000001245 -0.000005474 -0.000001924 18 6 0.000013772 0.000000739 -0.000043791 19 6 0.000000852 -0.000000415 0.000000368 20 6 0.000000602 0.000002510 0.000000268 21 6 -0.000006884 -0.000004850 -0.000000020 22 6 -0.000012302 -0.000001136 0.000027639 23 6 -0.000002645 0.000000198 -0.000000207 24 6 -0.000100298 -0.000023239 0.000046802 25 6 0.000000089 -0.000000955 0.000003857 26 6 0.000168587 0.000017711 -0.000007718 27 6 0.000101737 0.000058153 -0.000114421 28 6 -0.000012455 -0.000136980 0.000418391 29 6 -0.000373754 0.000029118 -0.000246204 30 6 0.000899916 0.000257545 -0.000415013 31 6 0.035218796 0.010111396 -0.016479423 32 1 -0.000006882 0.000001407 -0.000006925 33 1 0.000000032 0.000002321 -0.000000762 34 1 0.000002883 -0.000003368 0.000002156 35 1 -0.000002477 0.000003333 -0.000003740 36 1 0.000000471 0.000000679 0.000000613 37 1 0.000001934 0.000001273 -0.000004693 38 1 -0.000005276 0.000001824 -0.000001728 39 1 -0.000000996 0.000003386 0.000000473 40 1 0.000000323 -0.000001257 -0.000000138 41 1 -0.000000290 0.000003013 0.000000749 42 1 0.000001423 -0.000001320 0.000004565 43 1 0.000001801 -0.000004008 0.000003263 44 1 -0.000000363 0.000000960 0.000005804 45 1 0.000019660 0.000002105 -0.000013161 46 1 0.000013130 0.000005834 -0.000010926 47 1 -0.000009506 -0.000001015 -0.000006843 48 1 -0.000002593 0.000000298 0.000010514 ------------------------------------------------------------------- Cartesian Forces: Max 0.035992286 RMS 0.004788137 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.041057687 RMS 0.002547123 Search for a local minimum. Step number 215 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 63 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Use linear search instead of GDIIS. Skip linear search -- no minimum in search direction. Steepest descent instead of Quadratic search. Steepest descent step scaled to max of 0.05000. Iteration 1 RMS(Cart)= 0.00313867 RMS(Int)= 0.00000014 Iteration 2 RMS(Cart)= 0.00000028 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29784 0.00002 0.00000 0.00002 0.00002 3.29787 R2 3.24216 -0.00004 0.00000 -0.00005 -0.00005 3.24211 R3 2.55464 0.00000 0.00000 0.00000 0.00000 2.55464 R4 2.53214 -0.00000 0.00000 -0.00000 -0.00000 2.53213 R5 2.65869 -0.00000 0.00000 -0.00000 -0.00000 2.65869 R6 1.83934 0.00000 0.00000 0.00000 0.00000 1.83934 R7 2.54914 0.00000 0.00000 0.00000 0.00000 2.54914 R8 2.74125 -0.00000 0.00000 -0.00001 -0.00001 2.74124 R9 2.53556 0.00000 0.00000 0.00000 0.00000 2.53556 R10 2.44883 -0.00002 0.00000 -0.00003 -0.00003 2.44880 R11 2.60882 -0.00002 0.00000 -0.00002 -0.00002 2.60880 R12 2.49834 -0.00000 0.00000 -0.00000 -0.00000 2.49833 R13 2.49886 -0.00000 0.00000 -0.00000 -0.00000 2.49886 R14 2.56131 0.00000 0.00000 0.00000 0.00000 2.56132 R15 2.22104 -0.04106 0.00000 -0.05000 -0.05000 2.17104 R16 2.93984 -0.00000 0.00000 -0.00000 -0.00000 2.93984 R17 2.92473 0.00000 0.00000 0.00000 0.00000 2.92473 R18 2.89469 -0.00000 0.00000 -0.00000 -0.00000 2.89469 R19 2.89268 0.00000 0.00000 0.00000 0.00000 2.89268 R20 2.84856 -0.00000 0.00000 -0.00001 -0.00001 2.84856 R21 2.06948 -0.00000 0.00000 -0.00000 -0.00000 2.06948 R22 2.06506 0.00000 0.00000 0.00000 0.00000 2.06506 R23 2.05967 0.00000 0.00000 0.00000 0.00000 2.05967 R24 2.63333 -0.00000 0.00000 -0.00000 -0.00000 2.63333 R25 2.63704 0.00000 0.00000 0.00000 0.00000 2.63704 R26 2.06065 0.00000 0.00000 0.00000 0.00000 2.06065 R27 2.06427 -0.00000 0.00000 -0.00000 -0.00000 2.06427 R28 2.06364 -0.00000 0.00000 -0.00000 -0.00000 2.06364 R29 2.61507 -0.00000 0.00000 -0.00000 -0.00000 2.61507 R30 2.63055 -0.00000 0.00000 -0.00000 -0.00000 2.63055 R31 2.04781 -0.00000 0.00000 -0.00000 -0.00000 2.04781 R32 2.58573 0.00001 0.00000 0.00002 0.00002 2.58574 R33 2.78755 -0.00008 0.00000 -0.00010 -0.00010 2.78746 R34 2.62053 0.00000 0.00000 0.00000 0.00000 2.62053 R35 2.04592 -0.00000 0.00000 -0.00000 -0.00000 2.04592 R36 2.61807 0.00000 0.00000 0.00000 0.00000 2.61807 R37 2.04693 -0.00000 0.00000 -0.00000 -0.00000 2.04693 R38 2.04313 0.00000 0.00000 0.00000 0.00000 2.04313 R39 2.04065 0.00000 0.00000 0.00001 0.00001 2.04065 R40 2.64777 0.00013 0.00000 0.00015 0.00015 2.64793 R41 2.64689 0.00012 0.00000 0.00015 0.00015 2.64704 R42 2.04175 -0.00000 0.00000 -0.00000 -0.00000 2.04175 R43 2.61880 -0.00016 0.00000 -0.00019 -0.00019 2.61861 R44 2.04954 -0.00001 0.00000 -0.00002 -0.00002 2.04953 R45 2.62082 -0.00015 0.00000 -0.00019 -0.00019 2.62063 R46 2.04768 -0.00001 0.00000 -0.00001 -0.00001 2.04767 R47 2.64560 0.00030 0.00000 0.00037 0.00037 2.64597 R48 2.04869 -0.00001 0.00000 -0.00001 -0.00001 2.04867 R49 2.64362 0.00031 0.00000 0.00038 0.00038 2.64399 R50 2.04887 -0.00001 0.00000 -0.00001 -0.00001 2.04885 R51 2.71824 -0.00088 0.00000 -0.00107 -0.00107 2.71717 A1 1.56069 0.00000 0.00000 0.00001 0.00001 1.56070 A2 1.87638 -0.00000 0.00000 -0.00000 -0.00000 1.87638 A3 2.09759 -0.00000 0.00000 -0.00000 -0.00000 2.09759 A4 1.91305 0.00000 0.00000 0.00000 0.00000 1.91306 A5 2.26402 0.00000 0.00000 0.00000 0.00000 2.26402 A6 1.95077 -0.00002 0.00000 -0.00003 -0.00003 1.95074 A7 1.79294 -0.00000 0.00000 -0.00000 -0.00000 1.79293 A8 1.79177 0.00000 0.00000 0.00000 0.00000 1.79177 A9 1.87143 -0.00000 0.00000 -0.00000 -0.00000 1.87142 A10 1.90143 -0.00000 0.00000 -0.00000 -0.00000 1.90143 A11 1.92966 0.00000 0.00000 0.00000 0.00000 1.92967 A12 1.92137 0.00000 0.00000 0.00000 0.00000 1.92138 A13 1.91064 -0.00000 0.00000 -0.00000 -0.00000 1.91064 A14 1.92849 -0.00000 0.00000 -0.00000 -0.00000 1.92849 A15 1.94036 0.00000 0.00000 0.00000 0.00000 1.94037 A16 1.94837 -0.00000 0.00000 -0.00000 -0.00000 1.94837 A17 1.85791 0.00000 0.00000 0.00000 0.00000 1.85791 A18 1.92056 -0.00000 0.00000 -0.00000 -0.00000 1.92055 A19 1.91220 -0.00000 0.00000 -0.00000 -0.00000 1.91220 A20 1.88232 0.00000 0.00000 0.00000 0.00000 1.88232 A21 1.92777 -0.00000 0.00000 -0.00000 -0.00000 1.92777 A22 1.89948 -0.00000 0.00000 -0.00000 -0.00000 1.89948 A23 1.87787 0.00000 0.00000 0.00000 0.00000 1.87788 A24 1.89335 0.00000 0.00000 0.00000 0.00000 1.89335 A25 1.95315 0.00000 0.00000 0.00000 0.00000 1.95316 A26 1.91162 -0.00000 0.00000 -0.00000 -0.00000 1.91162 A27 2.13273 -0.00000 0.00000 -0.00000 -0.00000 2.13272 A28 2.11511 0.00000 0.00000 0.00000 0.00000 2.11511 A29 2.03535 0.00000 0.00000 0.00000 0.00000 2.03535 A30 1.91672 0.00000 0.00000 0.00000 0.00000 1.91672 A31 1.92915 -0.00000 0.00000 -0.00000 -0.00000 1.92915 A32 1.91892 0.00000 0.00000 0.00000 0.00000 1.91892 A33 1.90343 0.00000 0.00000 0.00000 0.00000 1.90343 A34 1.89927 -0.00000 0.00000 -0.00000 -0.00000 1.89927 A35 1.89592 0.00000 0.00000 0.00000 0.00000 1.89592 A36 1.98865 0.00001 0.00000 0.00001 0.00001 1.98866 A37 2.11414 0.00000 0.00000 0.00000 0.00000 2.11414 A38 2.18039 -0.00001 0.00000 -0.00001 -0.00001 2.18038 A39 2.07459 -0.00000 0.00000 -0.00000 -0.00000 2.07459 A40 2.04854 0.00000 0.00000 0.00000 0.00000 2.04854 A41 2.16002 -0.00000 0.00000 -0.00000 -0.00000 2.16002 A42 2.12733 -0.00000 0.00000 -0.00000 -0.00000 2.12733 A43 2.06257 0.00000 0.00000 0.00000 0.00000 2.06257 A44 2.09325 0.00000 0.00000 0.00000 0.00000 2.09325 A45 2.00320 0.00003 0.00000 0.00004 0.00004 2.00324 A46 2.07572 -0.00002 0.00000 -0.00003 -0.00003 2.07569 A47 2.20424 -0.00001 0.00000 -0.00001 -0.00001 2.20423 A48 2.04233 -0.00000 0.00000 -0.00000 -0.00000 2.04233 A49 2.11491 0.00000 0.00000 0.00000 0.00000 2.11491 A50 2.12594 0.00000 0.00000 0.00000 0.00000 2.12594 A51 2.06721 -0.00000 0.00000 -0.00000 -0.00000 2.06721 A52 2.12494 -0.00000 0.00000 -0.00000 -0.00000 2.12494 A53 2.09104 0.00000 0.00000 0.00000 0.00000 2.09104 A54 1.92546 -0.00000 0.00000 -0.00000 -0.00000 1.92546 A55 2.13947 0.00000 0.00000 0.00000 0.00000 2.13947 A56 2.21823 0.00000 0.00000 0.00000 0.00000 2.21823 A57 1.92144 -0.00002 0.00000 -0.00002 -0.00002 1.92141 A58 2.10989 0.00001 0.00000 0.00001 0.00001 2.10990 A59 2.25182 0.00001 0.00000 0.00002 0.00002 2.25183 A60 2.06681 -0.00000 0.00000 -0.00000 -0.00000 2.06681 A61 2.08225 -0.00000 0.00000 -0.00000 -0.00000 2.08225 A62 2.13413 0.00000 0.00000 0.00000 0.00000 2.13413 A63 2.11852 -0.00004 0.00000 -0.00004 -0.00004 2.11847 A64 2.08481 -0.00006 0.00000 -0.00007 -0.00007 2.08474 A65 2.07986 0.00009 0.00000 0.00011 0.00011 2.07997 A66 2.00136 0.00000 0.00000 0.00000 0.00000 2.00136 A67 2.12466 -0.00000 0.00000 -0.00000 -0.00000 2.12466 A68 2.15715 0.00000 0.00000 0.00000 0.00000 2.15715 A69 2.10629 0.00001 0.00000 0.00001 0.00001 2.10631 A70 2.09968 0.00001 0.00000 0.00002 0.00002 2.09969 A71 2.07714 -0.00002 0.00000 -0.00003 -0.00003 2.07711 A72 2.10535 0.00001 0.00000 0.00001 0.00001 2.10536 A73 2.07628 0.00001 0.00000 0.00001 0.00001 2.07630 A74 2.10155 -0.00002 0.00000 -0.00003 -0.00003 2.10152 A75 2.08715 -0.00009 0.00000 -0.00011 -0.00011 2.08704 A76 2.10297 0.00004 0.00000 0.00005 0.00005 2.10302 A77 2.09305 0.00005 0.00000 0.00006 0.00006 2.09311 A78 2.08784 -0.00009 0.00000 -0.00011 -0.00011 2.08773 A79 2.10325 0.00005 0.00000 0.00005 0.00005 2.10331 A80 2.09209 0.00005 0.00000 0.00006 0.00006 2.09215 A81 2.09985 0.00007 0.00000 0.00009 0.00009 2.09994 A82 2.09103 -0.00004 0.00000 -0.00005 -0.00005 2.09098 A83 2.09230 -0.00003 0.00000 -0.00004 -0.00004 2.09226 A84 3.14138 -0.00000 0.00000 -0.00000 -0.00000 3.14138 A85 3.14154 -0.00000 0.00000 -0.00000 -0.00000 3.14154 D1 0.00633 -0.00000 0.00000 -0.00000 -0.00000 0.00633 D2 -3.13701 -0.00000 0.00000 -0.00000 -0.00000 -3.13701 D3 -0.00627 0.00000 0.00000 0.00000 0.00000 -0.00627 D4 3.12701 -0.00000 0.00000 -0.00000 -0.00000 3.12701 D5 -2.89474 -0.00000 0.00000 -0.00001 -0.00001 -2.89474 D6 -0.81578 -0.00000 0.00000 -0.00000 -0.00000 -0.81579 D7 1.30667 -0.00000 0.00000 -0.00000 -0.00000 1.30667 D8 3.02915 -0.00000 0.00000 -0.00000 -0.00000 3.02914 D9 0.01430 0.00000 0.00000 0.00000 0.00000 0.01430 D10 -1.02102 0.00000 0.00000 0.00000 0.00000 -1.02102 D11 1.05574 0.00000 0.00000 0.00000 0.00000 1.05574 D12 3.12565 0.00000 0.00000 0.00000 0.00000 3.12565 D13 1.96514 -0.00000 0.00000 -0.00000 -0.00000 1.96514 D14 -2.24128 -0.00000 0.00000 -0.00000 -0.00000 -2.24129 D15 -0.17138 -0.00000 0.00000 -0.00000 -0.00000 -0.17138 D16 -0.02016 -0.00000 0.00000 -0.00000 -0.00000 -0.02016 D17 3.12804 0.00000 0.00000 0.00000 0.00000 3.12804 D18 -3.01921 0.00000 0.00000 0.00000 0.00000 -3.01921 D19 0.12899 0.00000 0.00000 0.00000 0.00000 0.12899 D20 -0.00445 0.00000 0.00000 0.00000 0.00000 -0.00445 D21 3.13897 0.00000 0.00000 0.00000 0.00000 3.13897 D22 -0.00059 -0.00000 0.00000 -0.00000 -0.00000 -0.00059 D23 -3.13514 0.00000 0.00000 0.00000 0.00000 -3.13513 D24 -0.00424 -0.00000 0.00000 -0.00000 -0.00000 -0.00424 D25 3.13205 -0.00000 0.00000 -0.00000 -0.00000 3.13205 D26 0.01620 0.00000 0.00000 0.00000 0.00000 0.01620 D27 -3.13237 -0.00000 0.00000 -0.00000 -0.00000 -3.13237 D28 -0.00733 -0.00000 0.00000 -0.00000 -0.00000 -0.00733 D29 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0.00000 0.02095 D103 0.00794 0.00000 0.00000 0.00000 0.00000 0.00794 D104 -3.12074 0.00000 0.00000 0.00000 0.00000 -3.12074 D105 3.13515 -0.00000 0.00000 -0.00000 -0.00000 3.13515 D106 -0.00375 -0.00000 0.00000 -0.00000 -0.00000 -0.00375 D107 -0.00635 -0.00000 0.00000 -0.00000 -0.00000 -0.00635 D108 3.13794 -0.00000 0.00000 -0.00000 -0.00000 3.13794 D109 -0.00425 0.00000 0.00000 0.00000 0.00000 -0.00425 D110 -3.13943 0.00000 0.00000 0.00000 0.00000 -3.13943 D111 3.12460 -0.00000 0.00000 -0.00000 -0.00000 3.12460 D112 -0.01058 -0.00000 0.00000 -0.00000 -0.00000 -0.01058 D113 0.00109 0.00000 0.00000 0.00000 0.00000 0.00110 D114 -3.13892 0.00000 0.00000 0.00000 0.00000 -3.13892 D115 3.13995 0.00000 0.00000 0.00000 0.00000 3.13995 D116 -0.00006 0.00000 0.00000 0.00000 0.00000 -0.00006 D117 -0.00112 -0.00000 0.00000 -0.00000 -0.00000 -0.00112 D118 -3.13966 -0.00000 0.00000 -0.00000 -0.00000 -3.13966 D119 3.13410 -0.00000 0.00000 -0.00000 -0.00000 3.13410 D120 -0.00443 -0.00000 0.00000 -0.00000 -0.00000 -0.00443 D121 0.00269 0.00000 0.00000 0.00000 0.00000 0.00269 D122 3.14122 0.00000 0.00000 0.00000 0.00000 3.14122 D123 -3.14048 -0.00000 0.00000 -0.00000 -0.00000 -3.14048 D124 -0.00194 0.00000 0.00000 0.00000 0.00000 -0.00194 Item Value Threshold Converged? Maximum Force 0.041058 0.000002 NO RMS Force 0.002547 0.000001 NO Maximum Displacement 0.044421 0.000006 NO RMS Displacement 0.003139 0.000004 NO Predicted change in Energy=-1.965654D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.754842 -1.552043 2.612636 2 9 0 -3.554811 -0.921838 1.741413 3 9 0 -6.939284 -0.985592 -1.488934 4 8 0 -0.783816 0.306103 -1.223309 5 7 0 -2.201000 2.003584 0.785712 6 7 0 1.568711 -1.038786 0.238942 7 7 0 -1.991816 2.742974 -0.322982 8 7 0 -3.826361 3.466162 0.768896 9 7 0 8.686120 0.779301 -1.727993 10 6 0 -1.506155 -0.180162 -0.118237 11 6 0 -0.867501 -1.539427 0.287611 12 6 0 -1.385462 0.832504 1.045943 13 6 0 -2.976237 -0.397429 -0.489825 14 6 0 -0.780512 -2.488937 -0.909902 15 6 0 0.497850 -1.351651 0.898177 16 6 0 -3.934393 -0.762779 0.453726 17 6 0 -3.420743 -0.238522 -1.803017 18 6 0 2.667680 -0.933272 1.067775 19 6 0 -5.270002 -0.966471 0.154308 20 6 0 -4.752690 -0.433980 -2.157209 21 6 0 -3.303831 2.437448 1.414879 22 6 0 2.413481 -1.173792 2.390582 23 6 0 -5.652555 -0.794653 -1.167485 24 6 0 3.972382 -0.574425 0.480595 25 6 0 -2.990260 3.608858 -0.288295 26 6 0 5.155731 -0.657342 1.226405 27 6 0 4.032903 -0.141241 -0.850118 28 6 0 6.372522 -0.307537 0.663154 29 6 0 5.245423 0.209553 -1.424482 30 6 0 6.418765 0.128239 -0.666687 31 6 0 7.679040 0.490145 -1.256753 32 1 0 -1.520522 -1.972810 1.052487 33 1 0 -0.340641 1.141680 1.129209 34 1 0 -1.715444 0.404983 1.992667 35 1 0 -0.119454 -2.068109 -1.668177 36 1 0 -1.769352 -2.646554 -1.346491 37 1 0 -0.381821 -3.454462 -0.591568 38 1 0 -1.022055 1.242622 -1.339747 39 1 0 -2.694984 0.037062 -2.559084 40 1 0 -5.980255 -1.245695 0.922239 41 1 0 -5.095009 -0.311625 -3.177576 42 1 0 -3.672440 1.982824 2.323941 43 1 0 3.092212 -1.142819 3.229916 44 1 0 -3.111656 4.367022 -1.048441 45 1 0 5.132618 -1.008824 2.252175 46 1 0 3.116174 -0.081668 -1.424756 47 1 0 7.286469 -0.374761 1.242358 48 1 0 5.289738 0.546958 -2.453899 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.441767 0.000000 3 F 8.737466 4.679088 0.000000 4 O 4.531517 4.239791 6.295143 0.000000 5 N 4.971634 3.362181 6.046529 2.987645 0.000000 6 N 2.561297 5.340559 8.681841 3.079170 4.875007 7 N 5.882955 4.487263 6.303894 2.864995 1.348947 8 N 7.040539 4.502675 5.882703 4.817877 2.186599 9 N 9.337098 12.836317 15.726578 9.495173 11.240417 10 C 3.801556 2.864502 5.660956 1.406916 2.463469 11 C 2.835119 3.117145 6.350543 2.386601 3.818279 12 C 3.566720 2.875321 6.369930 2.405947 1.450604 13 C 4.987921 2.363933 4.129152 2.416540 2.827163 14 C 3.955168 4.145118 6.365987 2.812558 5.007558 15 C 1.745157 4.161711 7.819415 2.981865 4.307440 16 C 5.222332 1.351857 3.585101 3.725733 3.281406 17 C 6.217624 3.612185 3.610664 2.754281 3.635427 18 C 2.535434 6.258859 9.941491 4.324111 5.692867 19 C 6.533378 2.337258 2.342458 4.862422 4.317253 20 C 7.371187 4.107575 2.352033 4.143894 4.594956 21 C 5.815797 3.384438 5.776318 4.225299 1.341762 22 C 1.715653 6.008778 10.127205 5.047079 5.827930 23 C 7.477813 3.588648 1.339947 4.991933 4.853693 24 C 3.981695 7.639960 11.095609 5.128355 6.697005 25 C 7.005433 4.996563 6.176187 4.080544 2.086462 26 C 4.699995 8.729761 12.400411 6.496733 7.835575 27 C 4.972596 8.055977 11.023153 4.851821 6.792479 28 C 6.075163 10.004596 13.501682 7.426201 8.880405 29 C 6.290220 9.420565 12.243349 6.033366 7.971996 30 C 6.757021 10.313768 13.429600 7.226245 8.940175 31 C 8.190679 11.712476 14.694458 8.464923 10.201831 32 H 2.790769 2.391128 6.066004 3.303850 4.043010 33 H 3.264473 3.868306 7.410941 2.535535 2.078895 34 H 3.211951 2.281853 6.429910 3.349658 2.061075 35 H 4.399555 4.974024 6.907536 2.505228 5.189710 36 H 4.821224 3.962027 5.432060 3.115227 5.133848 37 H 3.895912 4.682397 7.064057 3.834389 5.915791 38 H 5.156438 4.537982 6.324617 0.973336 2.546871 39 H 6.416638 4.489216 4.495011 2.347177 3.911379 40 H 6.950742 2.580447 2.607901 5.832189 4.985902 41 H 8.323818 5.190474 2.589805 4.773587 5.426152 42 H 5.672694 2.964834 5.832818 4.872220 2.128782 43 H 2.451896 6.815232 11.087072 6.078994 6.625110 44 H 7.961698 5.995975 6.595092 4.684067 3.127179 45 H 4.426052 8.702865 12.638324 6.986573 8.062696 46 H 4.902900 7.431861 10.096209 3.924394 6.124279 47 H 6.776858 10.866540 14.498452 8.465966 9.791687 48 H 7.116240 9.898689 12.362396 6.201646 8.290235 6 7 8 9 10 6 N 0.000000 7 N 5.224445 0.000000 8 N 7.048561 2.254053 0.000000 9 N 7.604721 10.947529 13.039013 0.000000 10 C 3.212415 2.970271 4.412034 10.363125 0.000000 11 C 2.487597 4.469437 5.834588 10.035479 1.555697 12 C 3.588888 2.427245 3.601513 10.446737 1.547699 13 C 4.647472 3.295307 4.151437 11.786786 1.531804 14 C 2.990256 5.402280 6.896286 10.048272 2.546318 15 C 1.295848 4.945263 6.475094 8.859204 2.534071 16 C 5.514206 4.082546 4.242045 12.900203 2.561820 17 C 5.450200 3.622382 4.528128 12.149804 2.550988 18 C 1.380518 6.095892 7.849645 6.853528 4.403941 19 C 6.839620 4.973358 4.702133 14.190283 3.854752 20 C 6.787300 4.591279 4.962991 13.500292 3.842112 21 C 6.099894 2.198839 1.322340 12.505440 3.526183 22 C 2.315474 6.489310 7.943216 7.753917 4.758679 23 C 7.361000 5.160329 5.023853 14.435688 4.321013 24 C 2.460012 6.871865 8.788052 5.378640 5.525251 25 C 6.531676 1.322061 1.355390 12.100288 4.072856 26 C 3.739959 8.065370 9.893968 4.822453 6.812965 27 C 2.839697 6.700285 8.797875 4.823950 5.587337 28 C 4.877630 8.957692 10.875165 3.500220 7.918355 29 C 4.224161 7.746558 9.885023 3.500733 6.887812 30 C 5.070022 8.814354 10.870383 2.586726 7.949859 31 C 6.473859 9.973597 12.055463 1.148864 9.279727 32 H 3.328306 4.934841 5.914368 10.930724 2.141119 33 H 3.031936 2.720180 4.205150 9.475091 2.159122 34 H 3.993207 3.302244 3.914640 11.053324 2.200479 35 H 2.747092 5.334961 7.092859 9.254699 2.808843 36 H 4.030035 5.490362 6.787596 11.009039 2.767847 37 H 3.214003 6.408778 7.849252 10.071930 3.494168 38 H 3.795939 2.055554 4.153870 9.726976 1.936686 39 H 5.212053 3.580022 4.910620 11.435522 2.723644 40 H 7.582651 5.776478 5.183085 15.040841 4.715456 41 H 7.523731 5.206639 5.608546 13.900033 4.717702 42 H 6.398986 3.226225 2.154564 13.061418 3.916061 43 H 3.358244 7.319140 8.669832 7.717980 5.769039 44 H 7.265394 2.101871 2.150597 12.349942 4.911191 45 H 4.093340 8.453697 10.123681 5.627301 7.097805 46 H 2.465483 5.940040 8.099260 5.644246 4.804438 47 H 5.842989 9.912474 11.767407 3.480499 8.899400 48 H 4.859219 7.898375 10.100070 3.480853 7.222754 11 12 13 14 15 11 C 0.000000 12 C 2.543504 0.000000 13 C 2.520979 2.530195 0.000000 14 C 1.530742 3.901700 3.061385 0.000000 15 C 1.507393 2.887773 3.860876 2.489333 0.000000 16 C 3.168060 3.064750 1.393497 3.845266 4.493226 17 C 3.547130 3.661426 1.395461 3.582296 4.887830 18 C 3.670638 4.421131 5.879374 4.268644 2.216296 19 C 4.441629 4.372754 2.449506 4.858598 5.828364 20 C 4.721637 4.816886 2.436655 4.642932 6.143750 21 C 4.798123 2.528260 3.430998 6.003417 5.392312 22 C 3.914208 4.501694 6.160239 4.777488 2.434862 23 C 5.056553 5.074937 2.789209 5.164663 6.511888 24 C 4.938920 5.568263 7.018286 5.309316 3.584805 25 C 5.598447 3.473285 4.011377 6.515557 6.179099 26 C 6.159442 6.711141 8.315161 6.569439 4.720769 27 C 5.221428 5.822535 7.023068 5.355765 4.125316 28 C 7.353674 7.850639 9.420018 7.641918 5.971364 29 C 6.584681 7.103499 8.296848 6.622578 5.511040 30 C 7.535347 8.020913 9.411358 7.664095 6.300485 31 C 8.918945 9.358676 10.719650 8.975481 7.720455 32 H 1.095122 2.808572 2.641905 2.159854 2.117421 33 H 2.859057 1.092782 3.454923 4.187224 2.640671 34 H 2.721572 1.089930 2.897625 4.204019 3.030238 35 H 2.159673 4.169267 3.512961 1.090448 2.735060 36 H 2.170105 4.239689 2.692399 1.092364 3.443184 37 H 2.162452 4.697533 4.010835 1.092029 2.723046 38 H 3.226760 2.447811 2.689044 3.763993 3.748155 39 H 3.732115 3.917116 2.133006 3.572909 4.906665 40 H 5.160357 5.044436 3.426019 5.651523 6.479015 41 H 5.602396 5.736539 3.423530 5.338344 6.998106 42 H 4.941718 2.861256 3.750678 6.230380 5.526558 43 H 4.949119 5.359216 7.156686 5.826501 3.494471 44 H 6.458128 4.456345 4.798998 7.242762 7.037121 45 H 6.335809 6.879742 8.581718 6.866918 4.840652 46 H 4.574596 5.215822 6.171813 4.609141 3.723507 47 H 8.291876 8.757766 10.407887 8.612673 6.867178 48 H 7.055527 7.542461 8.548437 6.960497 6.148441 16 17 18 19 20 16 C 0.000000 17 C 2.373094 0.000000 18 C 6.632758 6.767054 0.000000 19 C 1.383834 2.789407 7.990139 0.000000 20 C 2.755849 1.392027 8.106275 2.427812 0.000000 21 C 3.400423 4.186805 6.865944 4.128139 4.806673 22 C 6.649500 7.245632 1.368315 8.004988 8.519609 23 C 2.362504 2.386245 8.616374 1.386724 1.385422 24 C 7.909063 7.745063 1.475058 9.256448 9.116173 25 C 4.533562 4.157165 7.381202 5.130960 4.789941 26 C 9.123514 9.105422 2.508326 10.485269 10.472609 27 C 8.097168 7.514940 2.483840 9.393292 8.887116 28 C 10.319089 10.099248 3.779036 11.672253 11.477838 29 C 9.420303 8.685994 3.763264 10.698120 10.045560 30 C 10.451655 9.911693 4.266826 11.768589 11.284464 31 C 11.805396 11.137080 5.704671 13.106889 12.498509 32 H 2.765766 3.843501 4.315311 3.984727 4.808020 33 H 4.122898 4.471011 3.655024 5.449159 5.722711 34 H 2.942063 4.210624 4.675268 4.230287 5.210584 35 H 4.556327 3.776782 4.067112 5.573438 4.937247 36 H 3.387742 2.955356 5.333973 4.162887 3.801717 37 H 4.578052 4.587475 4.290603 5.535408 5.538866 38 H 3.964831 2.856940 4.913738 5.015710 4.170956 39 H 3.354535 1.083655 6.546282 3.873021 2.148845 40 H 2.153663 3.872018 8.654800 1.082655 3.413033 41 H 3.838870 2.167469 8.869542 3.400132 1.083191 42 H 3.332365 4.693560 7.090747 3.994728 5.204669 43 H 7.564709 8.280504 2.213366 8.911627 9.542853 44 H 5.408166 4.677173 8.122328 5.878028 5.193455 45 H 9.246925 9.497259 2.735769 10.612132 10.839392 46 H 7.328240 6.549731 2.671907 8.579294 7.910729 47 H 11.255231 11.132711 4.655709 12.617407 12.510072 48 H 9.759830 8.770011 4.633406 10.981863 10.094583 21 22 23 24 25 21 C 0.000000 22 C 6.832329 0.000000 23 C 4.757267 8.824088 0.000000 24 C 7.930167 2.537216 9.767500 0.000000 25 C 2.090773 7.697438 5.220316 8.159009 0.000000 26 C 9.009853 3.023568 11.071071 1.401222 9.319439 27 C 8.099848 3.767071 9.712660 1.400752 7.981460 28 C 10.086221 4.405498 12.173372 2.421824 10.193385 29 C 9.279830 4.948561 10.947163 2.421689 8.981796 30 C 10.207558 5.204275 12.116900 2.791914 10.039304 31 C 11.469659 6.617994 13.393659 4.229776 11.157878 32 H 4.770944 4.231467 4.836323 5.696888 5.925609 33 H 3.246709 3.812829 6.102509 4.686991 3.888028 34 H 2.643431 4.438344 5.189077 5.966319 4.134338 35 H 6.320249 4.867144 5.699788 4.857101 6.509497 36 H 5.985556 5.799211 4.305908 6.371771 6.460695 37 H 6.875942 4.680641 5.931854 5.329468 7.535676 38 H 3.771217 5.617591 5.061787 5.617802 3.252453 39 H 4.682407 7.215385 3.372762 7.353049 4.242805 40 H 4.579463 8.521503 2.162816 9.985020 5.828563 41 H 5.644144 9.387499 2.141177 9.781045 5.305478 42 H 1.081179 6.856173 4.881115 8.269265 3.151687 43 H 7.551294 1.079868 9.794350 2.942199 8.482494 44 H 3.134986 8.547201 5.754409 8.771513 1.080450 45 H 9.151586 2.727650 11.316355 2.161793 9.682877 46 H 7.458281 4.030301 8.801428 2.146221 7.224961 47 H 10.958684 5.069801 13.168219 3.406365 11.127591 48 H 9.612015 5.890911 11.099033 3.406491 9.089743 26 27 28 29 30 26 C 0.000000 27 C 2.416412 0.000000 28 C 1.385711 2.791319 0.000000 29 C 2.790476 1.386779 2.428160 0.000000 30 C 2.407527 2.408028 1.400185 1.399141 0.000000 31 C 3.721543 3.722676 2.455469 2.455475 1.437862 32 H 6.806839 6.149397 8.076191 7.528353 8.390604 33 H 5.784120 4.969056 6.883604 6.212432 7.066957 34 H 6.994909 6.436093 8.227423 7.756853 8.562366 35 H 6.180327 4.650173 7.119022 5.833441 6.969593 36 H 7.650721 6.339491 8.706307 7.574332 8.672189 37 H 6.464781 5.525765 7.556363 6.766434 7.686960 38 H 6.954139 5.263784 7.816289 6.352613 7.553850 39 H 8.743332 6.943834 9.629186 8.022913 9.308592 40 H 11.155665 10.228607 12.391060 11.560306 12.575693 41 H 11.162089 9.421511 12.093614 10.500928 11.792583 42 H 9.279638 8.599920 10.435767 9.834808 10.687177 43 H 2.916823 4.305198 4.248105 5.303645 5.278736 44 H 9.938252 8.450355 10.711242 9.341666 10.437525 45 H 1.084564 3.403864 2.134046 3.874917 3.386273 46 H 3.394090 1.083583 3.874815 2.149072 3.394972 47 H 2.149453 3.875394 1.084111 3.408714 2.156473 48 H 3.874653 2.150666 3.408607 1.084207 2.155030 31 32 33 34 35 31 C 0.000000 32 H 9.799524 0.000000 33 H 8.392414 3.331375 0.000000 34 H 9.940942 2.564339 1.782797 0.000000 35 H 8.217691 3.061713 4.263454 4.697355 0.000000 36 H 9.955855 2.504185 4.745633 4.523799 1.777708 37 H 8.998882 2.488945 4.907881 4.832405 1.774795 38 H 8.733967 4.038596 2.563252 3.505340 3.447244 39 H 10.465263 4.296788 4.512939 4.670471 3.443663 40 H 13.940498 4.520496 6.127613 4.696718 6.460310 41 H 12.942516 5.781862 6.577576 6.218231 5.488139 42 H 11.996065 4.679145 3.638103 2.535578 6.706025 43 H 6.620857 5.167920 4.627784 5.200003 5.929779 44 H 11.467899 6.865791 4.777396 5.186087 7.123781 45 H 4.587347 6.828820 5.986843 6.997296 6.638939 46 H 4.601624 5.586779 4.468657 5.938026 3.804536 47 H 2.673524 8.952815 7.777224 9.066720 8.135499 48 H 2.673042 8.063722 6.700263 8.298475 6.059314 36 37 38 39 40 36 H 0.000000 37 H 1.774222 0.000000 38 H 3.960327 4.799194 0.000000 39 H 3.086903 4.627373 2.395589 0.000000 40 H 4.984099 6.205862 5.990997 4.955611 0.000000 41 H 4.456990 6.227278 4.730988 2.502845 4.297049 42 H 6.206848 6.992313 4.582035 5.346526 4.208813 43 H 6.843941 5.658298 6.595403 8.270204 9.361923 44 H 7.147088 8.296767 3.770035 4.604803 6.604167 45 H 7.954228 6.669113 7.473347 9.247348 11.194676 46 H 5.518436 4.930103 4.345793 5.922023 9.466169 47 H 9.688709 8.464663 8.849563 10.688778 13.299134 48 H 7.826597 7.186531 6.447016 8.001677 11.900615 41 42 43 44 45 41 H 0.000000 42 H 6.128204 0.000000 43 H 10.429641 7.506727 0.000000 44 H 5.509686 4.167954 9.335452 0.000000 45 H 11.600544 9.299686 2.266536 10.380840 0.000000 46 H 8.399332 8.024970 4.774158 7.662789 4.294821 47 H 13.146893 11.261693 4.704475 11.655612 2.461878 48 H 10.445278 10.257197 6.323781 9.335503 4.959060 46 47 48 46 H 0.000000 47 H 4.958908 0.000000 48 H 2.485696 4.301026 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2894263 0.0617798 0.0598763 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3108.2841949295 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : TetraHydroFuran, Eps= 7.425700 Eps(inf)= 1.974025 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-44069.chk" B after Tr= -0.000429 -0.000143 0.000224 Rot= 1.000000 0.000005 0.000012 0.000010 Ang= 0.00 deg. ExpMin= 1.17D-01 ExpMax= 2.19D+04 ExpMxC= 3.30D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 1009 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 1009 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= 41381388. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 3195. Iteration 1 A*A^-1 deviation from orthogonality is 3.28D-15 for 1473 493. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 3195. Iteration 1 A^-1*A deviation from orthogonality is 2.54D-15 for 1473 493. Error on total polarization charges = 0.00945 SCF Done: E(RM062X) = -1794.87981437 A.U. after 10 cycles NFock= 10 Conv=0.79D-08 -V/T= 2.0070 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000019644 -0.000012835 -0.000005937 2 9 -0.000000169 -0.000003150 -0.000000665 3 9 -0.000001935 0.000001131 -0.000000168 4 8 0.000001369 0.000003702 0.000000452 5 7 0.000007464 0.000008353 0.000013229 6 7 -0.000001555 -0.000003969 0.000004241 7 7 -0.000002885 -0.000001166 0.000003264 8 7 -0.000001495 -0.000000382 0.000003552 9 7 0.020416988 0.005864709 -0.009555591 10 6 0.000003163 -0.000003633 -0.000003385 11 6 0.000002820 -0.000001374 -0.000001652 12 6 0.000001462 -0.000007476 -0.000001852 13 6 -0.000002298 0.000010605 0.000004791 14 6 0.000002965 0.000001015 -0.000001235 15 6 -0.000013334 -0.000010038 0.000017203 16 6 0.000000049 0.000002716 0.000000802 17 6 0.000000927 -0.000005552 -0.000000415 18 6 -0.000005851 -0.000009253 0.000021886 19 6 -0.000000357 -0.000000624 -0.000000195 20 6 -0.000000955 0.000001905 0.000000630 21 6 -0.000002786 -0.000007044 -0.000001561 22 6 0.000004381 0.000012523 -0.000015746 23 6 0.000001382 0.000000801 0.000000382 24 6 0.000056423 0.000016604 -0.000028179 25 6 -0.000001332 -0.000000301 0.000004599 26 6 -0.000093544 -0.000023250 -0.000001610 27 6 -0.000059767 -0.000017787 0.000067924 28 6 0.000007044 0.000079032 -0.000239183 29 6 0.000211586 -0.000013424 0.000138543 30 6 -0.000510722 -0.000144658 0.000234042 31 6 -0.019979224 -0.005734252 0.009349128 32 1 -0.000008227 0.000001256 -0.000007411 33 1 -0.000000561 -0.000000102 -0.000000639 34 1 0.000004473 -0.000003616 0.000001346 35 1 -0.000001982 0.000002980 -0.000003063 36 1 -0.000000984 -0.000001138 -0.000002141 37 1 0.000002415 0.000001417 -0.000003933 38 1 -0.000004403 -0.000001114 -0.000001363 39 1 -0.000000331 0.000003518 0.000001018 40 1 0.000000151 -0.000001307 -0.000000207 41 1 -0.000000636 0.000002946 0.000000573 42 1 0.000001758 -0.000001515 0.000004310 43 1 0.000000141 -0.000002326 -0.000004745 44 1 -0.000000498 0.000001102 0.000005835 45 1 -0.000010223 -0.000007791 0.000003314 46 1 -0.000007794 -0.000001221 0.000004987 47 1 0.000005895 -0.000001267 0.000001062 48 1 0.000000635 0.000005252 -0.000006239 ------------------------------------------------------------------- Cartesian Forces: Max 0.020416988 RMS 0.002716340 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.023292285 RMS 0.001445000 Search for a local minimum. Step number 216 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 63 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Use linear search instead of GDIIS. Skip linear search -- no minimum in search direction. Steepest descent instead of Quadratic search. Steepest descent step scaled to max of 0.05000. Iteration 1 RMS(Cart)= 0.00313734 RMS(Int)= 0.00000013 Iteration 2 RMS(Cart)= 0.00000036 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29787 -0.00001 0.00000 -0.00002 -0.00002 3.29784 R2 3.24211 0.00002 0.00000 0.00005 0.00005 3.24216 R3 2.55464 -0.00000 0.00000 -0.00000 -0.00000 2.55464 R4 2.53213 0.00000 0.00000 0.00000 0.00000 2.53214 R5 2.65869 0.00000 0.00000 0.00000 0.00000 2.65869 R6 1.83934 -0.00000 0.00000 -0.00000 -0.00000 1.83934 R7 2.54914 -0.00000 0.00000 -0.00000 -0.00000 2.54914 R8 2.74124 0.00000 0.00000 0.00001 0.00001 2.74125 R9 2.53556 -0.00000 0.00000 -0.00000 -0.00000 2.53556 R10 2.44880 0.00001 0.00000 0.00003 0.00003 2.44883 R11 2.60880 0.00001 0.00000 0.00002 0.00002 2.60882 R12 2.49833 0.00000 0.00000 0.00000 0.00000 2.49834 R13 2.49886 0.00000 0.00000 0.00000 0.00000 2.49886 R14 2.56132 -0.00000 0.00000 -0.00000 -0.00000 2.56131 R15 2.17104 0.02329 0.00000 0.05000 0.05000 2.22104 R16 2.93984 0.00000 0.00000 0.00000 0.00000 2.93984 R17 2.92473 -0.00000 0.00000 -0.00000 -0.00000 2.92473 R18 2.89469 0.00000 0.00000 0.00000 0.00000 2.89469 R19 2.89268 -0.00000 0.00000 -0.00000 -0.00000 2.89268 R20 2.84856 0.00000 0.00000 0.00001 0.00001 2.84856 R21 2.06948 0.00000 0.00000 0.00000 0.00000 2.06948 R22 2.06506 -0.00000 0.00000 -0.00000 -0.00000 2.06506 R23 2.05967 -0.00000 0.00000 -0.00000 -0.00000 2.05967 R24 2.63333 0.00000 0.00000 0.00000 0.00000 2.63333 R25 2.63704 -0.00000 0.00000 -0.00000 -0.00000 2.63704 R26 2.06065 -0.00000 0.00000 -0.00000 -0.00000 2.06065 R27 2.06427 0.00000 0.00000 0.00000 0.00000 2.06427 R28 2.06364 0.00000 0.00000 0.00000 0.00000 2.06364 R29 2.61507 0.00000 0.00000 0.00000 0.00000 2.61507 R30 2.63055 0.00000 0.00000 0.00000 0.00000 2.63055 R31 2.04781 0.00000 0.00000 0.00000 0.00000 2.04781 R32 2.58574 -0.00001 0.00000 -0.00002 -0.00002 2.58573 R33 2.78746 0.00004 0.00000 0.00009 0.00009 2.78755 R34 2.62053 -0.00000 0.00000 -0.00000 -0.00000 2.62053 R35 2.04592 0.00000 0.00000 0.00000 0.00000 2.04592 R36 2.61807 -0.00000 0.00000 -0.00000 -0.00000 2.61807 R37 2.04693 0.00000 0.00000 0.00000 0.00000 2.04693 R38 2.04313 -0.00000 0.00000 -0.00000 -0.00000 2.04313 R39 2.04065 -0.00000 0.00000 -0.00001 -0.00001 2.04065 R40 2.64793 -0.00007 0.00000 -0.00015 -0.00015 2.64777 R41 2.64704 -0.00007 0.00000 -0.00015 -0.00015 2.64689 R42 2.04175 0.00000 0.00000 0.00000 0.00000 2.04175 R43 2.61861 0.00009 0.00000 0.00019 0.00019 2.61880 R44 2.04953 0.00001 0.00000 0.00002 0.00002 2.04954 R45 2.62063 0.00009 0.00000 0.00019 0.00019 2.62082 R46 2.04767 0.00000 0.00000 0.00001 0.00001 2.04768 R47 2.64597 -0.00017 0.00000 -0.00037 -0.00037 2.64560 R48 2.04867 0.00001 0.00000 0.00001 0.00001 2.04869 R49 2.64399 -0.00018 0.00000 -0.00038 -0.00038 2.64362 R50 2.04885 0.00001 0.00000 0.00001 0.00001 2.04887 R51 2.71717 0.00050 0.00000 0.00107 0.00107 2.71824 A1 1.56070 -0.00000 0.00000 -0.00001 -0.00001 1.56069 A2 1.87638 -0.00000 0.00000 -0.00000 -0.00000 1.87637 A3 2.09759 0.00000 0.00000 0.00000 0.00000 2.09759 A4 1.91306 -0.00000 0.00000 -0.00000 -0.00000 1.91305 A5 2.26402 -0.00000 0.00000 -0.00000 -0.00000 2.26401 A6 1.95074 0.00001 0.00000 0.00003 0.00003 1.95077 A7 1.79293 0.00000 0.00000 0.00000 0.00000 1.79294 A8 1.79177 -0.00000 0.00000 -0.00000 -0.00000 1.79177 A9 1.87142 0.00000 0.00000 0.00000 0.00000 1.87143 A10 1.90143 0.00000 0.00000 0.00000 0.00000 1.90143 A11 1.92967 -0.00000 0.00000 -0.00000 -0.00000 1.92966 A12 1.92138 -0.00000 0.00000 -0.00000 -0.00000 1.92137 A13 1.91064 0.00000 0.00000 0.00000 0.00000 1.91064 A14 1.92849 0.00000 0.00000 0.00000 0.00000 1.92849 A15 1.94037 -0.00000 0.00000 -0.00000 -0.00000 1.94036 A16 1.94837 0.00000 0.00000 0.00000 0.00000 1.94837 A17 1.85791 -0.00000 0.00000 -0.00000 -0.00000 1.85791 A18 1.92055 0.00000 0.00000 0.00000 0.00000 1.92056 A19 1.91220 -0.00000 0.00000 -0.00000 -0.00000 1.91220 A20 1.88232 -0.00000 0.00000 -0.00000 -0.00000 1.88232 A21 1.92777 0.00000 0.00000 0.00000 0.00000 1.92777 A22 1.89948 0.00000 0.00000 0.00000 0.00000 1.89948 A23 1.87788 -0.00000 0.00000 -0.00000 -0.00000 1.87788 A24 1.89335 -0.00000 0.00000 -0.00000 -0.00000 1.89335 A25 1.95316 -0.00000 0.00000 -0.00000 -0.00000 1.95315 A26 1.91162 -0.00000 0.00000 -0.00000 -0.00000 1.91162 A27 2.13272 0.00000 0.00000 0.00000 0.00000 2.13273 A28 2.11511 -0.00000 0.00000 -0.00000 -0.00000 2.11511 A29 2.03535 -0.00000 0.00000 -0.00000 -0.00000 2.03535 A30 1.91672 -0.00000 0.00000 -0.00000 -0.00000 1.91672 A31 1.92915 0.00000 0.00000 0.00000 0.00000 1.92915 A32 1.91892 -0.00000 0.00000 -0.00000 -0.00000 1.91892 A33 1.90343 -0.00000 0.00000 -0.00000 -0.00000 1.90343 A34 1.89927 0.00000 0.00000 0.00000 0.00000 1.89927 A35 1.89592 -0.00000 0.00000 -0.00000 -0.00000 1.89592 A36 1.98866 -0.00000 0.00000 -0.00001 -0.00001 1.98866 A37 2.11414 -0.00000 0.00000 -0.00000 -0.00000 2.11414 A38 2.18038 0.00000 0.00000 0.00001 0.00001 2.18039 A39 2.07459 0.00000 0.00000 0.00000 0.00000 2.07459 A40 2.04854 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Maximum Force 0.023292 0.000002 NO RMS Force 0.001445 0.000001 NO Maximum Displacement 0.044400 0.000006 NO RMS Displacement 0.003137 0.000004 NO Predicted change in Energy=-7.323773D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.754047 -1.552237 2.612928 2 9 0 -3.555517 -0.921791 1.741441 3 9 0 -6.939794 -0.985427 -1.489115 4 8 0 -0.784276 0.305956 -1.223141 5 7 0 -2.201485 2.003536 0.785789 6 7 0 1.568119 -1.039015 0.239302 7 7 0 -1.992215 2.742904 -0.322903 8 7 0 -3.826780 3.466190 0.768876 9 7 0 8.709616 0.785586 -1.738220 10 6 0 -1.506700 -0.180258 -0.118100 11 6 0 -0.868140 -1.539550 0.287805 12 6 0 -1.386018 0.832415 1.046074 13 6 0 -2.976773 -0.397454 -0.489771 14 6 0 -0.781120 -2.489076 -0.909692 15 6 0 0.497181 -1.351836 0.898465 16 6 0 -3.935008 -0.762734 0.453728 17 6 0 -3.421191 -0.238550 -1.802994 18 6 0 2.667060 -0.933543 1.068195 19 6 0 -5.270611 -0.966361 0.154230 20 6 0 -4.753127 -0.433945 -2.157264 21 6 0 -3.304328 2.437458 1.414896 22 6 0 2.412740 -1.174053 2.390972 23 6 0 -5.653072 -0.794550 -1.167590 24 6 0 3.971866 -0.574742 0.481092 25 6 0 -2.990620 3.608834 -0.288275 26 6 0 5.155124 -0.657719 1.226889 27 6 0 4.032591 -0.141543 -0.849525 28 6 0 6.372023 -0.307925 0.663621 29 6 0 5.245307 0.209200 -1.423744 30 6 0 6.418450 0.127830 -0.666016 31 6 0 7.679290 0.489819 -1.256208 32 1 0 -1.521235 -1.972893 1.052641 33 1 0 -0.341186 1.141538 1.129389 34 1 0 -1.716069 0.404921 1.992785 35 1 0 -0.119992 -2.068287 -1.667929 36 1 0 -1.769939 -2.646652 -1.346346 37 1 0 -0.382496 -3.454617 -0.591322 38 1 0 -1.022466 1.242482 -1.339607 39 1 0 -2.695370 0.036979 -2.559020 40 1 0 -5.980926 -1.245532 0.922123 41 1 0 -5.095376 -0.311593 -3.177655 42 1 0 -3.673002 1.982861 2.323945 43 1 0 3.091411 -1.143109 3.230351 44 1 0 -3.111944 4.366996 -1.048436 45 1 0 5.131949 -1.009226 2.252658 46 1 0 3.115931 -0.081887 -1.424272 47 1 0 7.285935 -0.375214 1.242887 48 1 0 5.289739 0.546633 -2.453154 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.441767 0.000000 3 F 8.737460 4.679089 0.000000 4 O 4.531527 4.239798 6.295142 0.000000 5 N 4.971632 3.362173 6.046541 2.987652 0.000000 6 N 2.561291 5.340581 8.681870 3.079195 4.875006 7 N 5.882966 4.487251 6.303891 2.865007 1.348947 8 N 7.040534 4.502648 5.882709 4.817888 2.186601 9 N 9.364240 12.862996 15.751271 9.519943 11.265263 10 C 3.801555 2.864510 5.660961 1.406917 2.463473 11 C 2.835109 3.117159 6.350550 2.386605 3.818280 12 C 3.566718 2.875326 6.369942 2.405949 1.450607 13 C 4.987914 2.363934 4.129156 2.416539 2.827168 14 C 3.955155 4.145138 6.366000 2.812554 5.007560 15 C 1.745143 4.161719 7.819423 2.981881 4.307437 16 C 5.222326 1.351857 3.585104 3.725735 3.281405 17 C 6.217616 3.612185 3.610666 2.754276 3.635441 18 C 2.535469 6.258903 9.941538 4.324153 5.692884 19 C 6.533371 2.337257 2.342460 4.862422 4.317255 20 C 7.371178 4.107574 2.352035 4.143890 4.594970 21 C 5.815785 3.384417 5.776334 4.225305 1.341762 22 C 1.715678 6.008795 10.127218 5.047093 5.827929 23 C 7.477805 3.588647 1.339949 4.991932 4.853703 24 C 3.981781 7.640054 11.095706 5.128442 6.697061 25 C 7.005439 4.996541 6.176182 4.080556 2.086464 26 C 4.700079 8.729820 12.400447 6.496751 7.835595 27 C 4.972675 8.056133 11.023359 4.852015 6.792594 28 C 6.075341 10.004728 13.501768 7.426259 8.880474 29 C 6.290374 9.420831 12.243696 6.033695 7.972227 30 C 6.757186 10.313950 13.429799 7.226436 8.940319 31 C 8.191411 11.713216 14.695176 8.465627 10.202491 32 H 2.790761 2.391143 6.066004 3.303853 4.043011 33 H 3.264483 3.868315 7.410949 2.535532 2.078898 34 H 3.211934 2.281864 6.429929 3.349658 2.061077 35 H 4.399544 4.974041 6.907550 2.505222 5.189710 36 H 4.821214 3.962053 5.432076 3.115222 5.133857 37 H 3.895895 4.682420 7.064070 3.834387 5.915791 38 H 5.156451 4.537982 6.324610 0.973335 2.546880 39 H 6.416630 4.489216 4.495013 2.347170 3.911396 40 H 6.950737 2.580445 2.607902 5.832190 4.985900 41 H 8.323809 5.190474 2.589806 4.773582 5.426170 42 H 5.672670 2.964813 5.832846 4.872224 2.128781 43 H 2.451911 6.815239 11.087077 6.079006 6.625104 44 H 7.961708 5.995951 6.595078 4.684080 3.127181 45 H 4.426137 8.702934 12.638370 6.986601 8.062735 46 H 4.903001 7.432052 10.096444 3.924600 6.124400 47 H 6.777017 10.866664 14.498536 8.466025 9.791758 48 H 7.116386 9.898962 12.362768 6.201976 8.290462 6 7 8 9 10 6 N 0.000000 7 N 5.224458 0.000000 8 N 7.048564 2.254052 0.000000 9 N 7.631562 10.971025 13.062633 0.000000 10 C 3.212431 2.970277 4.412038 10.388973 0.000000 11 C 2.487618 4.469444 5.834588 10.062029 1.555697 12 C 3.588879 2.427249 3.601518 10.472645 1.547699 13 C 4.647493 3.295307 4.151439 11.812277 1.531805 14 C 2.990282 5.402286 6.896291 10.073923 2.546316 15 C 1.295863 4.945273 6.475091 8.886212 2.534075 16 C 5.514228 4.082536 4.242031 12.926269 2.561824 17 C 5.450222 3.622390 4.528147 12.174133 2.550988 18 C 1.380530 6.095922 7.849663 6.880686 4.403977 19 C 6.839644 4.973348 4.702121 14.216097 3.854756 20 C 6.787325 4.591284 4.963010 13.524359 3.842113 21 C 6.099887 2.198836 1.322342 12.530190 3.526185 22 C 2.315450 6.489322 7.943215 7.780814 4.758685 23 C 7.361026 5.160325 5.023858 14.460610 4.321017 24 C 2.460084 6.871932 8.788108 5.405748 5.525336 25 C 6.531688 1.322062 1.355389 12.123060 4.072861 26 C 3.739963 8.065391 9.893988 4.848651 6.812992 27 C 2.839828 6.700422 8.797993 4.850145 5.587507 28 C 4.877708 8.957749 10.875229 3.525471 7.918439 29 C 4.224391 7.746821 9.885259 3.525982 6.888105 30 C 5.070191 8.814512 10.870525 2.613753 7.950040 31 C 6.474589 9.974240 12.056094 1.175323 9.280448 32 H 3.328326 4.934844 5.914363 10.957573 2.141118 33 H 3.031915 2.720188 4.205157 9.500889 2.159120 34 H 3.993187 3.302246 3.914642 11.079721 2.200478 35 H 2.747116 5.334967 7.092865 9.279629 2.808840 36 H 4.030063 5.490370 6.787606 11.034260 2.767848 37 H 3.214026 6.408784 7.849254 10.097583 3.494166 38 H 3.795960 2.055570 4.153884 9.750952 1.936686 39 H 5.212073 3.580039 4.910648 11.458963 2.723641 40 H 7.582675 5.776463 5.183064 15.067013 4.715460 41 H 7.523755 5.206647 5.608573 13.923131 4.717703 42 H 6.398970 3.226222 2.154565 13.086782 3.916060 43 H 3.358218 7.319150 8.669825 7.744081 5.769041 44 H 7.265412 2.101872 2.150596 12.371401 4.911196 45 H 4.093333 8.453739 10.123724 5.652270 7.097841 46 H 2.465623 5.940169 8.099382 5.669249 4.804631 47 H 5.843050 9.912538 11.767477 3.501617 8.899479 48 H 4.859429 7.898635 10.100307 3.501969 7.223049 11 12 13 14 15 11 C 0.000000 12 C 2.543499 0.000000 13 C 2.520981 2.530198 0.000000 14 C 1.530742 3.901695 3.061391 0.000000 15 C 1.507396 2.887763 3.860881 2.489337 0.000000 16 C 3.168068 3.064755 1.393497 3.845280 4.493231 17 C 3.547127 3.661432 1.395460 3.582294 4.887834 18 C 3.670680 4.421147 5.879414 4.268685 2.216338 19 C 4.441637 4.372762 2.449507 4.858613 5.828370 20 C 4.721637 4.816894 2.436657 4.642934 6.143755 21 C 4.798118 2.528261 3.431002 6.003418 5.392301 22 C 3.914214 4.501691 6.160247 4.777490 2.434862 23 C 5.056558 5.074946 2.789211 5.164673 6.511894 24 C 4.939015 5.568323 7.018375 5.309409 3.584901 25 C 5.598452 3.473290 4.011376 6.515563 6.179106 26 C 6.159481 6.711164 8.315191 6.569462 4.720815 27 C 5.221600 5.822646 7.023254 5.355963 4.125458 28 C 7.353781 7.850723 9.420102 7.642002 5.971489 29 C 6.584965 7.103722 8.297165 6.622897 5.511279 30 C 7.535537 8.021060 9.411546 7.664292 6.300670 31 C 8.919690 9.359363 10.720371 8.976214 7.721205 32 H 1.095122 2.808573 2.641901 2.159854 2.117423 33 H 2.859052 1.092782 3.454923 4.187213 2.640662 34 H 2.721564 1.089930 2.897631 4.204012 3.030215 35 H 2.159672 4.169257 3.512967 1.090447 2.735065 36 H 2.170108 4.239691 2.692408 1.092365 3.443190 37 H 2.162451 4.697527 4.010839 1.092030 2.723047 38 H 3.226762 2.447815 2.689038 3.763988 3.748170 39 H 3.732108 3.917119 2.133005 3.572897 4.906668 40 H 5.160367 5.044443 3.426020 5.651542 6.479022 41 H 5.602394 5.736548 3.423532 5.338342 6.998110 42 H 4.941710 2.861254 3.750684 6.230378 5.526537 43 H 4.949119 5.359210 7.156687 5.826498 3.494466 44 H 6.458133 4.456350 4.798995 7.242770 7.037133 45 H 6.335847 6.879780 8.581757 6.866935 4.840692 46 H 4.574802 5.215947 6.172027 4.609377 3.723672 47 H 8.291971 8.757846 10.407967 8.612745 6.867285 48 H 7.055812 7.542678 8.548765 6.960828 6.148670 16 17 18 19 20 16 C 0.000000 17 C 2.373093 0.000000 18 C 6.632801 6.767093 0.000000 19 C 1.383835 2.789407 7.990184 0.000000 20 C 2.755849 1.392027 8.106316 2.427811 0.000000 21 C 3.400416 4.186823 6.865954 4.128139 4.806693 22 C 6.649511 7.245637 1.368307 8.005000 8.519616 23 C 2.362505 2.386246 8.616418 1.386724 1.385422 24 C 7.909156 7.745151 1.475109 9.256543 9.116263 25 C 4.533547 4.157178 7.381230 5.130944 4.789949 26 C 9.123557 9.105441 2.508330 10.485313 10.472631 27 C 8.097344 7.515143 2.483866 9.393477 8.887323 28 C 10.319196 10.099309 3.779131 11.672358 11.477902 29 C 9.420602 8.686340 3.763373 10.698434 10.045913 30 C 10.451843 9.911886 4.266957 11.768781 11.284659 31 C 11.806129 11.137781 5.705371 13.107621 12.499209 32 H 2.765770 3.843492 4.315357 3.984730 4.808012 33 H 4.122903 4.471011 3.655031 5.449166 5.722714 34 H 2.942074 4.210633 4.675273 4.230303 5.210597 35 H 4.556341 3.776783 4.067147 5.573453 4.937252 36 H 3.387763 2.955354 5.334015 4.162909 3.801719 37 H 4.578067 4.587472 4.290642 5.535425 5.538867 38 H 3.964826 2.856933 4.913777 5.015703 4.170947 39 H 3.354534 1.083655 6.546317 3.873020 2.148846 40 H 2.153664 3.872017 8.654845 1.082655 3.413032 41 H 3.838870 2.167470 8.869582 3.400131 1.083191 42 H 3.332364 4.693580 7.090748 3.994738 5.204696 43 H 7.564713 8.280505 2.213348 8.911631 9.542855 44 H 5.408148 4.677183 8.122360 5.878005 5.193458 45 H 9.246979 9.497287 2.735755 10.612186 10.839423 46 H 7.328450 6.549957 2.671928 8.579513 7.910960 47 H 11.255332 11.132772 4.655776 12.617506 12.510135 48 H 9.760141 8.770377 4.633493 10.982194 10.094961 21 22 23 24 25 21 C 0.000000 22 C 6.832320 0.000000 23 C 4.757280 8.824098 0.000000 24 C 7.930217 2.537261 9.767594 0.000000 25 C 2.090772 7.697446 5.220311 8.159072 0.000000 26 C 9.009871 3.023634 11.071104 1.401141 9.319461 27 C 8.099952 3.767071 9.712860 1.400675 7.981593 28 C 10.086293 4.405661 12.173457 2.421831 10.193439 29 C 9.280047 4.948625 10.947502 2.421697 8.982055 30 C 10.207692 5.204401 12.117096 2.791995 10.039456 31 C 11.470307 6.618682 13.394377 4.230425 11.158501 32 H 4.770937 4.231480 4.836321 5.696986 5.925608 33 H 3.246711 3.812828 6.102515 4.687038 3.888037 34 H 2.643431 4.438330 5.189093 5.966369 4.134341 35 H 6.320248 4.867141 5.699800 4.857188 6.509505 36 H 5.985565 5.799216 4.305921 6.371865 6.460704 37 H 6.875940 4.680640 5.931864 5.329561 7.535681 38 H 3.771226 5.617607 5.061779 5.617882 3.252469 39 H 4.682428 7.215387 3.372762 7.353130 4.242830 40 H 4.579456 8.521517 2.162815 9.985115 5.828539 41 H 5.644171 9.387505 2.141176 9.781133 5.305494 42 H 1.081179 6.856154 4.881138 8.269307 3.151686 43 H 7.551278 1.079865 9.794353 2.942221 8.482500 44 H 3.134985 8.547215 5.754397 8.771579 1.080450 45 H 9.151625 2.727709 11.316398 2.161716 9.682921 46 H 7.458397 4.030310 8.801658 2.146146 7.225087 47 H 10.958758 5.069938 13.168301 3.406346 11.127654 48 H 9.612232 5.890963 11.099395 3.406475 9.090001 26 27 28 29 30 26 C 0.000000 27 C 2.416198 0.000000 28 C 1.385811 2.791100 0.000000 29 C 2.790257 1.386877 2.427756 0.000000 30 C 2.407523 2.408020 1.399990 1.398941 0.000000 31 C 3.722100 3.723227 2.455827 2.455827 1.438430 32 H 6.806894 6.149557 8.076322 7.528619 8.390793 33 H 5.784138 4.969137 6.883680 6.212620 7.067090 34 H 6.994933 6.436182 8.227519 7.757045 8.562500 35 H 6.180333 4.650385 7.119078 5.833782 6.969791 36 H 7.650744 6.339697 8.706387 7.574666 8.672388 37 H 6.464809 5.525949 7.556460 6.766731 7.687156 38 H 6.954156 5.263963 7.816339 6.352931 7.554032 39 H 8.743338 6.944041 9.629226 8.023271 9.308783 40 H 11.155716 10.228785 12.391178 11.560608 12.575883 41 H 11.162103 9.421724 12.093662 10.501293 11.792778 42 H 9.279655 8.600009 10.435847 9.835003 10.687301 43 H 2.916912 4.305153 4.248300 5.303641 5.278839 44 H 9.938273 8.450496 10.711287 9.341936 10.437681 45 H 1.084572 3.403675 2.134162 3.874706 3.386242 46 H 3.393898 1.083586 3.874601 2.149180 3.394932 47 H 2.149517 3.875182 1.084118 3.408316 2.156268 48 H 3.874442 2.150728 3.408210 1.084214 2.154820 31 32 33 34 35 31 C 0.000000 32 H 9.800275 0.000000 33 H 8.393083 3.331379 0.000000 34 H 9.941627 2.564338 1.782796 0.000000 35 H 8.218408 3.061712 4.263436 4.697344 0.000000 36 H 9.956581 2.504186 4.745628 4.523803 1.777708 37 H 8.999614 2.488945 4.907870 4.832396 1.774796 38 H 8.734645 4.038596 2.563255 3.505343 3.447238 39 H 10.465943 4.296776 4.512937 4.670475 3.443655 40 H 13.941236 4.520502 6.127620 4.696734 6.460328 41 H 12.943196 5.781852 6.577579 6.218244 5.488141 42 H 11.996716 4.679135 3.638102 2.535576 6.706022 43 H 6.621503 5.167926 4.627783 5.199984 5.929773 44 H 11.468496 6.865790 4.777405 5.186090 7.123792 45 H 4.587835 6.828876 5.986879 6.997335 6.638938 46 H 4.602102 5.586977 4.468737 5.938138 3.804781 47 H 2.673666 8.952933 7.777299 9.066809 8.135546 48 H 2.673174 8.063992 6.700436 8.298663 6.059668 36 37 38 39 40 36 H 0.000000 37 H 1.774223 0.000000 38 H 3.960319 4.799191 0.000000 39 H 3.086889 4.627361 2.395582 0.000000 40 H 4.984124 6.205883 5.990990 4.955610 0.000000 41 H 4.456986 6.227275 4.730979 2.502846 4.297048 42 H 6.206857 6.992308 4.582042 5.346547 4.208817 43 H 6.843941 5.658293 6.595418 8.270203 9.361928 44 H 7.147096 8.296774 3.770051 4.604828 6.604137 45 H 7.954248 6.669128 7.473378 9.247363 11.194738 46 H 5.518679 4.930325 4.345969 5.922246 9.466385 47 H 9.688778 8.464743 8.849618 10.688819 13.299246 48 H 7.826950 7.186840 6.447335 8.002057 11.900934 41 42 43 44 45 41 H 0.000000 42 H 6.128236 0.000000 43 H 10.429642 7.506699 0.000000 44 H 5.509698 4.167953 9.335464 0.000000 45 H 11.600568 9.299721 2.266628 10.380884 0.000000 46 H 8.399564 8.025080 4.774129 7.662913 4.294660 47 H 13.146942 11.261771 4.704647 11.655668 2.461963 48 H 10.445672 10.257394 6.323773 9.335774 4.958857 46 47 48 46 H 0.000000 47 H 4.958701 0.000000 48 H 2.485775 4.300618 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2892806 0.0617326 0.0598287 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3107.4081755251 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : TetraHydroFuran, Eps= 7.425700 Eps(inf)= 1.974025 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-44069.chk" B after Tr= 0.000428 0.000145 -0.000220 Rot= 1.000000 -0.000005 -0.000012 -0.000010 Ang= -0.00 deg. ExpMin= 1.17D-01 ExpMax= 2.19D+04 ExpMxC= 3.30D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 1009 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 1009 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= 41359107. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 545. Iteration 1 A*A^-1 deviation from orthogonality is 3.90D-15 for 1310 824. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 545. Iteration 1 A^-1*A deviation from orthogonality is 2.00D-15 for 2406 730. Error on total polarization charges = 0.00946 SCF Done: E(RM062X) = -1794.87932465 A.U. after 10 cycles NFock= 10 Conv=0.84D-08 -V/T= 2.0070 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000038744 0.000000597 0.000002574 2 9 0.000002098 -0.000003320 -0.000000195 3 9 0.000002765 0.000001710 0.000001082 4 8 0.000004710 -0.000002049 0.000005350 5 7 0.000009780 0.000005284 0.000014161 6 7 0.000003267 0.000006868 -0.000011957 7 7 -0.000000788 -0.000001586 0.000000373 8 7 0.000000740 -0.000004263 0.000005820 9 7 -0.035992278 -0.010328698 0.016839280 10 6 0.000001564 0.000003320 -0.000005456 11 6 -0.000000927 -0.000002087 -0.000004029 12 6 -0.000001838 -0.000003699 -0.000002991 13 6 -0.000003197 0.000007102 0.000006418 14 6 0.000007687 -0.000002494 -0.000001803 15 6 0.000018905 0.000000001 -0.000017179 16 6 -0.000001989 0.000002804 0.000000182 17 6 0.000001222 -0.000005346 -0.000001899 18 6 0.000013754 0.000000806 -0.000043786 19 6 0.000000851 -0.000000407 0.000000368 20 6 0.000000604 0.000002505 0.000000266 21 6 -0.000006761 -0.000004725 0.000000109 22 6 -0.000012279 -0.000001245 0.000027623 23 6 -0.000002646 0.000000206 -0.000000207 24 6 -0.000100293 -0.000023247 0.000046809 25 6 0.000000101 -0.000000939 0.000003871 26 6 0.000168584 0.000017726 -0.000007712 27 6 0.000101740 0.000058132 -0.000114427 28 6 -0.000012451 -0.000137017 0.000418380 29 6 -0.000373754 0.000029130 -0.000246200 30 6 0.000899914 0.000257564 -0.000415004 31 6 0.035218790 0.010111881 -0.016479174 32 1 -0.000006761 0.000001427 -0.000006813 33 1 0.000000038 0.000002294 -0.000000748 34 1 0.000002844 -0.000003351 0.000002151 35 1 -0.000002438 0.000003312 -0.000003721 36 1 0.000000479 0.000000717 0.000000582 37 1 0.000001893 0.000001259 -0.000004687 38 1 -0.000005207 0.000001848 -0.000001677 39 1 -0.000000994 0.000003376 0.000000470 40 1 0.000000324 -0.000001267 -0.000000141 41 1 -0.000000291 0.000003023 0.000000750 42 1 0.000001378 -0.000001372 0.000004522 43 1 0.000001793 -0.000003975 0.000003268 44 1 -0.000000365 0.000000958 0.000005804 45 1 0.000019659 0.000002109 -0.000013160 46 1 0.000013129 0.000005842 -0.000010923 47 1 -0.000009508 -0.000001002 -0.000006838 48 1 -0.000002592 0.000000294 0.000010514 ------------------------------------------------------------------- Cartesian Forces: Max 0.035992278 RMS 0.004788139 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.041057702 RMS 0.002547124 Search for a local minimum. Step number 217 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 63 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Use linear search instead of GDIIS. Skip linear search -- no minimum in search direction. Steepest descent instead of Quadratic search. Steepest descent step scaled to max of 0.05000. Iteration 1 RMS(Cart)= 0.00313865 RMS(Int)= 0.00000014 Iteration 2 RMS(Cart)= 0.00000029 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29784 0.00002 0.00000 0.00002 0.00002 3.29787 R2 3.24216 -0.00004 0.00000 -0.00005 -0.00005 3.24212 R3 2.55464 0.00000 0.00000 0.00000 0.00000 2.55464 R4 2.53214 -0.00000 0.00000 -0.00000 -0.00000 2.53213 R5 2.65869 -0.00000 0.00000 -0.00000 -0.00000 2.65869 R6 1.83934 0.00000 0.00000 0.00000 0.00000 1.83934 R7 2.54914 0.00000 0.00000 0.00000 0.00000 2.54914 R8 2.74125 -0.00000 0.00000 -0.00001 -0.00001 2.74124 R9 2.53556 0.00000 0.00000 0.00000 0.00000 2.53556 R10 2.44883 -0.00002 0.00000 -0.00003 -0.00003 2.44880 R11 2.60882 -0.00002 0.00000 -0.00002 -0.00002 2.60880 R12 2.49834 -0.00000 0.00000 -0.00000 -0.00000 2.49833 R13 2.49886 -0.00000 0.00000 -0.00000 -0.00000 2.49886 R14 2.56131 0.00000 0.00000 0.00000 0.00000 2.56132 R15 2.22104 -0.04106 0.00000 -0.05000 -0.05000 2.17104 R16 2.93984 -0.00000 0.00000 -0.00000 -0.00000 2.93984 R17 2.92473 0.00000 0.00000 0.00000 0.00000 2.92473 R18 2.89469 -0.00000 0.00000 -0.00000 -0.00000 2.89469 R19 2.89268 0.00000 0.00000 0.00000 0.00000 2.89268 R20 2.84856 -0.00000 0.00000 -0.00001 -0.00001 2.84856 R21 2.06948 -0.00000 0.00000 -0.00000 -0.00000 2.06948 R22 2.06506 0.00000 0.00000 0.00000 0.00000 2.06506 R23 2.05967 0.00000 0.00000 0.00000 0.00000 2.05967 R24 2.63333 -0.00000 0.00000 -0.00000 -0.00000 2.63333 R25 2.63704 0.00000 0.00000 0.00000 0.00000 2.63704 R26 2.06065 0.00000 0.00000 0.00000 0.00000 2.06065 R27 2.06427 -0.00000 0.00000 -0.00000 -0.00000 2.06427 R28 2.06364 -0.00000 0.00000 -0.00000 -0.00000 2.06364 R29 2.61507 -0.00000 0.00000 -0.00000 -0.00000 2.61507 R30 2.63055 -0.00000 0.00000 -0.00000 -0.00000 2.63055 R31 2.04781 -0.00000 0.00000 -0.00000 -0.00000 2.04781 R32 2.58573 0.00001 0.00000 0.00002 0.00002 2.58574 R33 2.78755 -0.00008 0.00000 -0.00010 -0.00010 2.78746 R34 2.62053 0.00000 0.00000 0.00000 0.00000 2.62053 R35 2.04592 -0.00000 0.00000 -0.00000 -0.00000 2.04592 R36 2.61807 0.00000 0.00000 0.00000 0.00000 2.61807 R37 2.04693 -0.00000 0.00000 -0.00000 -0.00000 2.04693 R38 2.04313 0.00000 0.00000 0.00000 0.00000 2.04313 R39 2.04065 0.00000 0.00000 0.00001 0.00001 2.04065 R40 2.64777 0.00013 0.00000 0.00015 0.00015 2.64793 R41 2.64689 0.00012 0.00000 0.00015 0.00015 2.64704 R42 2.04175 -0.00000 0.00000 -0.00000 -0.00000 2.04175 R43 2.61880 -0.00016 0.00000 -0.00019 -0.00019 2.61861 R44 2.04954 -0.00001 0.00000 -0.00002 -0.00002 2.04953 R45 2.62082 -0.00015 0.00000 -0.00019 -0.00019 2.62063 R46 2.04768 -0.00001 0.00000 -0.00001 -0.00001 2.04767 R47 2.64560 0.00030 0.00000 0.00037 0.00037 2.64597 R48 2.04869 -0.00001 0.00000 -0.00001 -0.00001 2.04867 R49 2.64362 0.00031 0.00000 0.00038 0.00038 2.64399 R50 2.04887 -0.00001 0.00000 -0.00001 -0.00001 2.04885 R51 2.71824 -0.00088 0.00000 -0.00107 -0.00107 2.71717 A1 1.56069 0.00000 0.00000 0.00001 0.00001 1.56070 A2 1.87637 -0.00000 0.00000 -0.00000 -0.00000 1.87637 A3 2.09759 -0.00000 0.00000 -0.00000 -0.00000 2.09759 A4 1.91305 0.00000 0.00000 0.00000 0.00000 1.91306 A5 2.26401 0.00000 0.00000 0.00000 0.00000 2.26402 A6 1.95077 -0.00002 0.00000 -0.00003 -0.00003 1.95074 A7 1.79294 -0.00000 0.00000 -0.00000 -0.00000 1.79294 A8 1.79177 0.00000 0.00000 0.00000 0.00000 1.79177 A9 1.87143 -0.00000 0.00000 -0.00000 -0.00000 1.87143 A10 1.90143 -0.00000 0.00000 -0.00000 -0.00000 1.90143 A11 1.92966 0.00000 0.00000 0.00000 0.00000 1.92967 A12 1.92137 0.00000 0.00000 0.00000 0.00000 1.92137 A13 1.91064 -0.00000 0.00000 -0.00000 -0.00000 1.91064 A14 1.92849 -0.00000 0.00000 -0.00000 -0.00000 1.92849 A15 1.94036 0.00000 0.00000 0.00000 0.00000 1.94037 A16 1.94837 -0.00000 0.00000 -0.00000 -0.00000 1.94837 A17 1.85791 0.00000 0.00000 0.00000 0.00000 1.85791 A18 1.92056 -0.00000 0.00000 -0.00000 -0.00000 1.92055 A19 1.91220 -0.00000 0.00000 -0.00000 -0.00000 1.91220 A20 1.88232 0.00000 0.00000 0.00000 0.00000 1.88232 A21 1.92777 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0.00001 2.10990 A59 2.25182 0.00001 0.00000 0.00002 0.00002 2.25183 A60 2.06681 -0.00000 0.00000 -0.00000 -0.00000 2.06681 A61 2.08225 -0.00000 0.00000 -0.00000 -0.00000 2.08225 A62 2.13413 0.00000 0.00000 0.00000 0.00000 2.13413 A63 2.11852 -0.00004 0.00000 -0.00004 -0.00004 2.11847 A64 2.08481 -0.00006 0.00000 -0.00007 -0.00007 2.08474 A65 2.07986 0.00009 0.00000 0.00011 0.00011 2.07997 A66 2.00136 0.00000 0.00000 0.00000 0.00000 2.00136 A67 2.12466 -0.00000 0.00000 -0.00000 -0.00000 2.12466 A68 2.15715 0.00000 0.00000 0.00000 0.00000 2.15715 A69 2.10629 0.00001 0.00000 0.00001 0.00001 2.10631 A70 2.09968 0.00001 0.00000 0.00002 0.00002 2.09969 A71 2.07714 -0.00002 0.00000 -0.00003 -0.00003 2.07711 A72 2.10535 0.00001 0.00000 0.00001 0.00001 2.10536 A73 2.07628 0.00001 0.00000 0.00001 0.00001 2.07630 A74 2.10155 -0.00002 0.00000 -0.00003 -0.00003 2.10152 A75 2.08715 -0.00009 0.00000 -0.00011 -0.00011 2.08704 A76 2.10297 0.00004 0.00000 0.00005 0.00005 2.10302 A77 2.09305 0.00005 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0.00000 0.02096 D103 0.00794 0.00000 0.00000 0.00000 0.00000 0.00794 D104 -3.12074 0.00000 0.00000 0.00000 0.00000 -3.12074 D105 3.13514 -0.00000 0.00000 -0.00000 -0.00000 3.13514 D106 -0.00375 -0.00000 0.00000 -0.00000 -0.00000 -0.00375 D107 -0.00635 -0.00000 0.00000 -0.00000 -0.00000 -0.00635 D108 3.13794 -0.00000 0.00000 -0.00000 -0.00000 3.13794 D109 -0.00425 0.00000 0.00000 0.00000 0.00000 -0.00425 D110 -3.13943 0.00000 0.00000 0.00000 0.00000 -3.13943 D111 3.12460 -0.00000 0.00000 -0.00000 -0.00000 3.12460 D112 -0.01058 -0.00000 0.00000 -0.00000 -0.00000 -0.01058 D113 0.00110 0.00000 0.00000 0.00000 0.00000 0.00110 D114 -3.13892 0.00000 0.00000 0.00000 0.00000 -3.13892 D115 3.13995 0.00000 0.00000 0.00000 0.00000 3.13995 D116 -0.00006 0.00000 0.00000 0.00000 0.00000 -0.00006 D117 -0.00112 -0.00000 0.00000 -0.00000 -0.00000 -0.00112 D118 -3.13966 -0.00000 0.00000 -0.00000 -0.00000 -3.13966 D119 3.13410 -0.00000 0.00000 -0.00000 -0.00000 3.13410 D120 -0.00443 -0.00000 0.00000 -0.00000 -0.00000 -0.00444 D121 0.00269 0.00000 0.00000 0.00000 0.00000 0.00269 D122 3.14122 0.00000 0.00000 0.00000 0.00000 3.14122 D123 -3.14048 -0.00000 0.00000 -0.00000 -0.00000 -3.14048 D124 -0.00194 0.00000 0.00000 0.00000 0.00000 -0.00194 Item Value Threshold Converged? Maximum Force 0.041058 0.000002 NO RMS Force 0.002547 0.000001 NO Maximum Displacement 0.044420 0.000006 NO RMS Displacement 0.003139 0.000004 NO Predicted change in Energy=-1.965614D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.754834 -1.552082 2.612626 2 9 0 -3.554794 -0.921789 1.741430 3 9 0 -6.939301 -0.985578 -1.488881 4 8 0 -0.783821 0.306075 -1.223342 5 7 0 -2.200968 2.003587 0.785684 6 7 0 1.568705 -1.038792 0.238939 7 7 0 -1.991806 2.742960 -0.323026 8 7 0 -3.826331 3.466164 0.768875 9 7 0 8.686109 0.779364 -1.727951 10 6 0 -1.506151 -0.180171 -0.118255 11 6 0 -0.867505 -1.539439 0.287599 12 6 0 -1.385432 0.832505 1.045913 13 6 0 -2.976239 -0.397430 -0.489824 14 6 0 -0.780519 -2.488954 -0.909910 15 6 0 0.497844 -1.351669 0.898169 16 6 0 -3.934389 -0.762751 0.453745 17 6 0 -3.420756 -0.238548 -1.803015 18 6 0 2.667673 -0.933287 1.067775 19 6 0 -5.270003 -0.966437 0.154344 20 6 0 -4.752709 -0.434002 -2.157190 21 6 0 -3.303789 2.437460 1.414865 22 6 0 2.413473 -1.173825 2.390579 23 6 0 -5.652567 -0.794645 -1.167449 24 6 0 3.972374 -0.574427 0.480602 25 6 0 -2.990248 3.608844 -0.288333 26 6 0 5.155727 -0.657390 1.226401 27 6 0 4.032890 -0.141181 -0.850090 28 6 0 6.372517 -0.307568 0.663159 29 6 0 5.245409 0.209630 -1.424446 30 6 0 6.418755 0.128271 -0.666662 31 6 0 7.679030 0.490194 -1.256719 32 1 0 -1.520532 -1.972816 1.052473 33 1 0 -0.340608 1.141676 1.129155 34 1 0 -1.715398 0.404996 1.992647 35 1 0 -0.119460 -2.068130 -1.668187 36 1 0 -1.769360 -2.646571 -1.346499 37 1 0 -0.381831 -3.454479 -0.591573 38 1 0 -1.022062 1.242593 -1.339791 39 1 0 -2.695002 0.037012 -2.559095 40 1 0 -5.980251 -1.245637 0.922288 41 1 0 -5.095036 -0.311667 -3.177556 42 1 0 -3.672381 1.982851 2.323940 43 1 0 3.092203 -1.142858 3.229913 44 1 0 -3.111659 4.366996 -1.048489 45 1 0 5.132617 -1.008922 2.252154 46 1 0 3.116158 -0.081574 -1.424721 47 1 0 7.286468 -0.374828 1.242354 48 1 0 5.289720 0.547083 -2.453847 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.441751 0.000000 3 F 8.737448 4.679088 0.000000 4 O 4.531540 4.239790 6.295142 0.000000 5 N 4.971646 3.362160 6.046532 2.987648 0.000000 6 N 2.561297 5.340545 8.681841 3.079175 4.874982 7 N 5.882980 4.487237 6.303881 2.864996 1.348947 8 N 7.040545 4.502636 5.882691 4.817879 2.186599 9 N 9.337097 12.836287 15.726590 9.495168 11.240354 10 C 3.801566 2.864501 5.660956 1.406916 2.463469 11 C 2.835118 3.117153 6.350539 2.386602 3.818278 12 C 3.566733 2.875313 6.369935 2.405947 1.450604 13 C 4.987918 2.363932 4.129152 2.416540 2.827163 14 C 3.955161 4.145144 6.365999 2.812551 5.007559 15 C 1.745156 4.161702 7.819409 2.981877 4.307434 16 C 5.222319 1.351857 3.585100 3.725733 3.281395 17 C 6.217621 3.612185 3.610663 2.754281 3.635440 18 C 2.535434 6.258837 9.941487 4.324123 5.692844 19 C 6.533360 2.337258 2.342458 4.862421 4.317245 20 C 7.371178 4.107575 2.352033 4.143894 4.594967 21 C 5.815797 3.384406 5.776320 4.225301 1.341762 22 C 1.715653 6.008755 10.127193 5.047100 5.827924 23 C 7.477798 3.588648 1.339947 4.991933 4.853696 24 C 3.981695 7.639935 11.095610 5.128362 6.696968 25 C 7.005452 4.996527 6.176167 4.080544 2.086462 26 C 4.699995 8.729739 12.400410 6.496748 7.835560 27 C 4.972595 8.055947 11.023160 4.851811 6.792407 28 C 6.075163 10.004572 13.501685 7.426212 8.880378 29 C 6.290218 9.420534 12.243359 6.033354 7.971919 30 C 6.757020 10.313739 13.429608 7.226244 8.940120 31 C 8.190678 11.712446 14.694469 8.464919 10.201771 32 H 2.790768 2.391138 6.065985 3.303850 4.043012 33 H 3.264507 3.868303 7.410943 2.535530 2.078895 34 H 3.211942 2.281851 6.429922 3.349657 2.061075 35 H 4.399552 4.974044 6.907554 2.505218 5.189706 36 H 4.821216 3.962064 5.432078 3.115216 5.133854 37 H 3.895896 4.682426 7.064068 3.834383 5.915791 38 H 5.156468 4.537974 6.324610 0.973336 2.546876 39 H 6.416641 4.489216 4.495011 2.347178 3.911398 40 H 6.950720 2.580447 2.607901 5.832188 4.985889 41 H 8.323810 5.190474 2.589805 4.773587 5.426169 42 H 5.672682 2.964806 5.832833 4.872224 2.128782 43 H 2.451897 6.815205 11.087057 6.079017 6.625106 44 H 7.961722 5.995937 6.595062 4.684067 3.127180 45 H 4.426053 8.702847 12.638318 6.986596 8.062705 46 H 4.902898 7.431829 10.096217 3.924368 6.124183 47 H 6.776859 10.866518 14.498454 8.465982 9.791673 48 H 7.116238 9.898655 12.362410 6.201623 8.290138 6 7 8 9 10 6 N 0.000000 7 N 5.224432 0.000000 8 N 7.048538 2.254053 0.000000 9 N 7.604721 10.947483 13.038949 0.000000 10 C 3.212407 2.970267 4.412029 10.363107 0.000000 11 C 2.487597 4.469435 5.834581 10.035479 1.555697 12 C 3.588856 2.427245 3.601513 10.446678 1.547700 13 C 4.647468 3.295296 4.151426 11.786779 1.531804 14 C 2.990264 5.402274 6.896283 10.048291 2.546318 15 C 1.295848 4.945266 6.475084 8.859205 2.534072 16 C 5.514198 4.082525 4.242017 12.900189 2.561820 17 C 5.450202 3.622383 4.528135 12.149814 2.550988 18 C 1.380518 6.095888 7.849624 6.853528 4.403936 19 C 6.839615 4.973337 4.702105 14.190276 3.854752 20 C 6.787303 4.591277 4.962996 13.500308 3.842112 21 C 6.099864 2.198839 1.322340 12.505368 3.526181 22 C 2.315474 6.489324 7.943209 7.753916 4.758681 23 C 7.360999 5.160317 5.023842 14.435695 4.321013 24 C 2.460012 6.871849 8.788018 5.378640 5.525242 25 C 6.531661 1.322061 1.355390 12.100239 4.072850 26 C 3.739956 8.065378 9.893957 4.822453 6.812962 27 C 2.839700 6.700226 8.797804 4.823950 5.587314 28 C 4.877629 8.957688 10.875143 3.500220 7.918349 29 C 4.224164 7.746494 9.884945 3.500733 6.887789 30 C 5.070023 8.814319 10.870330 2.586726 7.949844 31 C 6.473859 9.973555 12.055403 1.148864 9.279711 32 H 3.328307 4.934839 5.914358 10.930727 2.141118 33 H 3.031898 2.720183 4.205153 9.475017 2.159121 34 H 3.993163 3.302244 3.914640 11.053251 2.200480 35 H 2.747102 5.334953 7.092854 9.254720 2.808841 36 H 4.030042 5.490357 6.787596 11.009058 2.767849 37 H 3.214013 6.408773 7.849248 10.071957 3.494168 38 H 3.795943 2.055557 4.153874 9.726965 1.936685 39 H 5.212058 3.580034 4.910639 11.435540 2.723644 40 H 7.582644 5.776453 5.183047 15.040828 4.715456 41 H 7.523736 5.206643 5.608560 13.900060 4.717702 42 H 6.398949 3.226225 2.154564 13.061335 3.916061 43 H 3.358244 7.319159 8.669827 7.717976 5.769042 44 H 7.265386 2.101871 2.150597 12.349903 4.911184 45 H 4.093335 8.453730 10.123697 5.627301 7.097810 46 H 2.465490 5.939951 8.099164 5.644247 4.804405 47 H 5.842987 9.912486 11.767400 3.480498 8.899398 48 H 4.859223 7.898284 10.099968 3.480853 7.222724 11 12 13 14 15 11 C 0.000000 12 C 2.543503 0.000000 13 C 2.520978 2.530197 0.000000 14 C 1.530742 3.901699 3.061394 0.000000 15 C 1.507393 2.887762 3.860874 2.489333 0.000000 16 C 3.168063 3.064749 1.393497 3.845286 4.493219 17 C 3.547122 3.661433 1.395461 3.582292 4.887828 18 C 3.670637 4.421104 5.879370 4.268648 2.216296 19 C 4.441630 4.372755 2.449506 4.858618 5.828357 20 C 4.721629 4.816893 2.436655 4.642933 6.143747 21 C 4.798118 2.528260 3.430995 6.003418 5.392299 22 C 3.914207 4.501685 6.160236 4.777486 2.434862 23 C 5.056550 5.074941 2.789209 5.164675 6.511882 24 C 4.938920 5.568223 7.018281 5.309325 3.584805 25 C 5.598442 3.473284 4.011361 6.515550 6.179099 26 C 6.159439 6.711119 8.315160 6.569434 4.720767 27 C 5.221431 5.822466 7.023058 5.355793 4.125318 28 C 7.353671 7.850608 9.420015 7.641919 5.971362 29 C 6.584684 7.103428 8.296839 6.622606 5.511041 30 C 7.535347 8.020860 9.411352 7.664110 6.300485 31 C 8.918946 9.358619 10.719643 8.975498 7.720456 32 H 1.095122 2.808580 2.641894 2.159854 2.117422 33 H 2.859059 1.092782 3.454923 4.187217 2.640667 34 H 2.721569 1.089930 2.897631 4.204020 3.030213 35 H 2.159672 4.169258 3.512971 1.090448 2.735063 36 H 2.170105 4.239694 2.692412 1.092364 3.443184 37 H 2.162452 4.697532 4.010842 1.092029 2.723044 38 H 3.226761 2.447814 2.689038 3.763985 3.748170 39 H 3.732105 3.917125 2.133006 3.572893 4.906667 40 H 5.160360 5.044435 3.426019 5.651548 6.479007 41 H 5.602387 5.736548 3.423530 5.338338 6.998103 42 H 4.941714 2.861256 3.750682 6.230384 5.526537 43 H 4.949119 5.359210 7.156682 5.826498 3.494471 44 H 6.458122 4.456344 4.798979 7.242753 7.037124 45 H 6.335802 6.879740 8.581719 6.866900 4.840648 46 H 4.574602 5.215734 6.171798 4.609187 3.723510 47 H 8.291873 8.757744 10.407886 8.612668 6.867175 48 H 7.055532 7.542376 8.548425 6.960536 6.148443 16 17 18 19 20 16 C 0.000000 17 C 2.373093 0.000000 18 C 6.632747 6.767057 0.000000 19 C 1.383834 2.789407 7.990128 0.000000 20 C 2.755848 1.392027 8.106278 2.427812 0.000000 21 C 3.400406 4.186819 6.865913 4.128126 4.806686 22 C 6.649485 7.245634 1.368315 8.004971 8.519606 23 C 2.362503 2.386245 8.616370 1.386724 1.385422 24 C 7.909050 7.745069 1.475058 9.256438 9.116179 25 C 4.533533 4.157165 7.381196 5.130929 4.789936 26 C 9.123503 9.105430 2.508326 10.485260 10.472616 27 C 8.097152 7.514945 2.483839 9.393283 8.887126 28 C 10.319077 10.099257 3.779036 11.672244 11.477848 29 C 9.420287 8.686000 3.763263 10.698113 10.045573 30 C 10.451642 9.911702 4.266825 11.768581 11.284477 31 C 11.805382 11.137089 5.704671 13.106881 12.498524 32 H 2.765761 3.843482 4.315311 3.984717 4.807998 33 H 4.122897 4.471014 3.654995 5.449160 5.722714 34 H 2.942069 4.210635 4.675222 4.230296 5.210596 35 H 4.556346 3.776785 4.067120 5.573459 4.937255 36 H 3.387773 2.955350 5.333977 4.162918 3.801717 37 H 4.578073 4.587469 4.290607 5.535429 5.538863 38 H 3.964823 2.856937 4.913753 5.015701 4.170951 39 H 3.354535 1.083655 6.546292 3.873021 2.148846 40 H 2.153663 3.872018 8.654785 1.082655 3.413033 41 H 3.838870 2.167469 8.869549 3.400132 1.083191 42 H 3.332357 4.693580 7.090704 3.994726 5.204691 43 H 7.564693 8.280506 2.213366 8.911607 9.542850 44 H 5.408132 4.677167 8.122330 5.877990 5.193443 45 H 9.246916 9.497266 2.735768 10.612121 10.839396 46 H 7.328222 6.549733 2.671907 8.579285 7.910738 47 H 11.255221 11.132722 4.655709 12.617398 12.510082 48 H 9.759813 8.770017 4.633406 10.981856 10.094598 21 22 23 24 25 21 C 0.000000 22 C 6.832311 0.000000 23 C 4.757268 8.824077 0.000000 24 C 7.930123 2.537215 9.767500 0.000000 25 C 2.090773 7.697447 5.220296 8.158990 0.000000 26 C 9.009829 3.023570 11.071069 1.401222 9.319446 27 C 8.099770 3.767068 9.712663 1.400752 7.981399 28 C 10.086186 4.405498 12.173374 2.421824 10.193380 29 C 9.279747 4.948558 10.947168 2.421688 8.981729 30 C 10.207496 5.204273 12.116904 2.791914 10.039266 31 C 11.469591 6.617993 13.393665 4.229776 11.157833 32 H 4.770939 4.231467 4.836306 5.696889 5.925601 33 H 3.246711 3.812833 6.102511 4.686943 3.888031 34 H 2.643431 4.438311 5.189089 5.966263 4.134339 35 H 6.320246 4.867147 5.699805 4.857114 6.509490 36 H 5.985563 5.799208 4.305925 6.371780 6.460688 37 H 6.875941 4.680634 5.931864 5.329480 7.535670 38 H 3.771222 5.617618 5.061780 5.617809 3.252455 39 H 4.682428 7.215394 3.372762 7.353062 4.242819 40 H 4.579442 8.521480 2.162816 9.985006 5.828525 41 H 5.644165 9.387500 2.141177 9.781058 5.305483 42 H 1.081179 6.856140 4.881128 8.269210 3.151687 43 H 7.551277 1.079868 9.794337 2.942197 8.482508 44 H 3.134986 8.547220 5.754381 8.771505 1.080450 45 H 9.151587 2.727654 11.316350 2.161792 9.682911 46 H 7.458183 4.030297 8.801432 2.146221 7.224870 47 H 10.958662 5.069802 13.168220 3.406365 11.127603 48 H 9.611912 5.890907 11.099041 3.406491 9.089648 26 27 28 29 30 26 C 0.000000 27 C 2.416412 0.000000 28 C 1.385711 2.791319 0.000000 29 C 2.790476 1.386779 2.428160 0.000000 30 C 2.407527 2.408028 1.400185 1.399141 0.000000 31 C 3.721543 3.722676 2.455469 2.455475 1.437862 32 H 6.806837 6.149401 8.076190 7.528357 8.390606 33 H 5.784098 4.968966 6.883568 6.212340 7.066890 34 H 6.994867 6.436015 8.227373 7.756773 8.562298 35 H 6.180326 4.650208 7.119026 5.833475 6.969612 36 H 7.650718 6.339519 8.706309 7.574361 8.672205 37 H 6.464772 5.525806 7.556363 6.766476 7.686982 38 H 6.954161 5.263761 7.816304 6.352588 7.553845 39 H 8.743347 6.943845 9.629204 8.022927 9.308609 40 H 11.155650 10.228594 12.391045 11.560294 12.575680 41 H 11.162102 9.421529 12.093631 10.500950 11.792605 42 H 9.279599 8.599836 10.435717 9.834718 10.687104 43 H 2.916826 4.305192 4.248106 5.303639 5.278733 44 H 9.938272 8.450302 10.711250 9.341607 10.437498 45 H 1.084564 3.403864 2.134047 3.874917 3.386273 46 H 3.394091 1.083583 3.874815 2.149072 3.394972 47 H 2.149454 3.875394 1.084111 3.408714 2.156473 48 H 3.874653 2.150666 3.408608 1.084207 2.155030 31 32 33 34 35 31 C 0.000000 32 H 9.799527 0.000000 33 H 8.392342 3.331390 0.000000 34 H 9.940871 2.564349 1.782797 0.000000 35 H 8.217711 3.061712 4.263436 4.697348 0.000000 36 H 9.955873 2.504182 4.745630 4.523810 1.777708 37 H 8.998907 2.488946 4.907875 4.832405 1.774795 38 H 8.733957 4.038595 2.563252 3.505343 3.447234 39 H 10.465281 4.296768 4.512942 4.670481 3.443655 40 H 13.940485 4.520489 6.127612 4.696725 6.460335 41 H 12.942541 5.781837 6.577580 6.218244 5.488143 42 H 11.995985 4.679142 3.638104 2.535579 6.706025 43 H 6.620854 5.167920 4.627793 5.199972 5.929780 44 H 11.467865 6.865780 4.777400 5.186087 7.123772 45 H 4.587347 6.828815 5.986851 6.997272 6.638924 46 H 4.601624 5.586786 4.468540 5.937936 3.804591 47 H 2.673524 8.952813 7.777202 9.066678 8.135496 48 H 2.673042 8.063728 6.700152 8.298384 6.059359 36 37 38 39 40 36 H 0.000000 37 H 1.774222 0.000000 38 H 3.960315 4.799188 0.000000 39 H 3.086879 4.627355 2.395591 0.000000 40 H 4.984136 6.205889 5.990987 4.955611 0.000000 41 H 4.456980 6.227269 4.730986 2.502846 4.297049 42 H 6.206863 6.992316 4.582041 5.346549 4.208803 43 H 6.843938 5.658291 6.595434 8.270215 9.361896 44 H 7.147076 8.296759 3.770036 4.604813 6.604123 45 H 7.954211 6.669083 7.473383 9.247363 11.194659 46 H 5.518479 4.930167 4.345744 5.922031 9.466158 47 H 9.688704 8.464652 8.849587 10.688796 13.299119 48 H 7.826638 7.186589 6.446972 8.001690 11.900604 41 42 43 44 45 41 H 0.000000 42 H 6.128231 0.000000 43 H 10.429642 7.506692 0.000000 44 H 5.509683 4.167954 9.335476 0.000000 45 H 11.600552 9.299669 2.266548 10.380887 0.000000 46 H 8.399351 8.024872 4.774151 7.662704 4.294821 47 H 13.146910 11.261654 4.704479 11.655638 2.461879 48 H 10.445304 10.257092 6.323774 9.335413 4.959061 46 47 48 46 H 0.000000 47 H 4.958908 0.000000 48 H 2.485696 4.301026 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2894271 0.0617800 0.0598764 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3108.2857944109 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : TetraHydroFuran, Eps= 7.425700 Eps(inf)= 1.974025 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-44069.chk" B after Tr= -0.000429 -0.000143 0.000224 Rot= 1.000000 0.000005 0.000012 0.000010 Ang= 0.00 deg. ExpMin= 1.17D-01 ExpMax= 2.19D+04 ExpMxC= 3.30D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 1009 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 1009 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= 41359107. Iteration 1 A*A^-1 deviation from unit magnitude is 4.44D-15 for 2758. Iteration 1 A*A^-1 deviation from orthogonality is 2.38D-15 for 820 242. Iteration 1 A^-1*A deviation from unit magnitude is 4.44D-15 for 2758. Iteration 1 A^-1*A deviation from orthogonality is 2.50D-15 for 820 242. Error on total polarization charges = 0.00945 SCF Done: E(RM062X) = -1794.87981438 A.U. after 10 cycles NFock= 10 Conv=0.79D-08 -V/T= 2.0070 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000019644 -0.000012836 -0.000005935 2 9 -0.000000174 -0.000003131 -0.000000662 3 9 -0.000001934 0.000001128 -0.000000169 4 8 0.000001331 0.000003697 0.000000430 5 7 0.000007208 0.000008107 0.000012946 6 7 -0.000001550 -0.000003993 0.000004240 7 7 -0.000002828 -0.000001122 0.000003307 8 7 -0.000001478 -0.000000365 0.000003567 9 7 0.020416965 0.005864987 -0.009555438 10 6 0.000003133 -0.000003622 -0.000003359 11 6 0.000002799 -0.000001388 -0.000001651 12 6 0.000001498 -0.000007359 -0.000001733 13 6 -0.000002252 0.000010449 0.000004699 14 6 0.000002881 0.000000993 -0.000001222 15 6 -0.000013305 -0.000009937 0.000017102 16 6 0.000000063 0.000002655 0.000000791 17 6 0.000000903 -0.000005425 -0.000000391 18 6 -0.000005867 -0.000009187 0.000021889 19 6 -0.000000358 -0.000000617 -0.000000195 20 6 -0.000000953 0.000001900 0.000000628 21 6 -0.000002663 -0.000006920 -0.000001433 22 6 0.000004403 0.000012416 -0.000015760 23 6 0.000001380 0.000000808 0.000000382 24 6 0.000056427 0.000016597 -0.000028171 25 6 -0.000001320 -0.000000286 0.000004613 26 6 -0.000093547 -0.000023234 -0.000001605 27 6 -0.000059762 -0.000017815 0.000067916 28 6 0.000007045 0.000079026 -0.000239184 29 6 0.000211587 -0.000013435 0.000138541 30 6 -0.000510721 -0.000144659 0.000234041 31 6 -0.019979201 -0.005734532 0.009348978 32 1 -0.000008108 0.000001275 -0.000007299 33 1 -0.000000554 -0.000000129 -0.000000624 34 1 0.000004434 -0.000003598 0.000001341 35 1 -0.000001944 0.000002958 -0.000003044 36 1 -0.000000976 -0.000001101 -0.000002171 37 1 0.000002374 0.000001403 -0.000003926 38 1 -0.000004334 -0.000001090 -0.000001312 39 1 -0.000000330 0.000003509 0.000001015 40 1 0.000000153 -0.000001317 -0.000000210 41 1 -0.000000637 0.000002956 0.000000574 42 1 0.000001713 -0.000001566 0.000004268 43 1 0.000000133 -0.000002294 -0.000004740 44 1 -0.000000500 0.000001100 0.000005834 45 1 -0.000010224 -0.000007788 0.000003315 46 1 -0.000007795 -0.000001213 0.000004990 47 1 0.000005893 -0.000001255 0.000001067 48 1 0.000000636 0.000005248 -0.000006239 ------------------------------------------------------------------- Cartesian Forces: Max 0.020416965 RMS 0.002716339 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.023292272 RMS 0.001445000 Search for a local minimum. Step number 218 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 63 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Use linear search instead of GDIIS. Skip linear search -- no minimum in search direction. Steepest descent instead of Quadratic search. Steepest descent step scaled to max of 0.05000. Iteration 1 RMS(Cart)= 0.00313735 RMS(Int)= 0.00000013 Iteration 2 RMS(Cart)= 0.00000037 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29787 -0.00001 0.00000 -0.00002 -0.00002 3.29784 R2 3.24212 0.00002 0.00000 0.00005 0.00005 3.24216 R3 2.55464 -0.00000 0.00000 -0.00000 -0.00000 2.55464 R4 2.53213 0.00000 0.00000 0.00000 0.00000 2.53214 R5 2.65869 0.00000 0.00000 0.00000 0.00000 2.65869 R6 1.83934 -0.00000 0.00000 -0.00000 -0.00000 1.83934 R7 2.54914 -0.00000 0.00000 -0.00000 -0.00000 2.54914 R8 2.74124 0.00000 0.00000 0.00001 0.00001 2.74125 R9 2.53556 -0.00000 0.00000 -0.00000 -0.00000 2.53556 R10 2.44880 0.00001 0.00000 0.00003 0.00003 2.44883 R11 2.60880 0.00001 0.00000 0.00002 0.00002 2.60882 R12 2.49833 0.00000 0.00000 0.00000 0.00000 2.49834 R13 2.49886 0.00000 0.00000 0.00000 0.00000 2.49886 R14 2.56132 -0.00000 0.00000 -0.00000 -0.00000 2.56131 R15 2.17104 0.02329 0.00000 0.05000 0.05000 2.22104 R16 2.93984 0.00000 0.00000 0.00000 0.00000 2.93984 R17 2.92473 -0.00000 0.00000 -0.00000 -0.00000 2.92473 R18 2.89469 0.00000 0.00000 0.00000 0.00000 2.89469 R19 2.89268 -0.00000 0.00000 -0.00000 -0.00000 2.89268 R20 2.84856 0.00000 0.00000 0.00001 0.00001 2.84856 R21 2.06948 0.00000 0.00000 0.00000 0.00000 2.06948 R22 2.06506 -0.00000 0.00000 -0.00000 -0.00000 2.06506 R23 2.05967 -0.00000 0.00000 -0.00000 -0.00000 2.05967 R24 2.63333 0.00000 0.00000 0.00000 0.00000 2.63333 R25 2.63704 -0.00000 0.00000 -0.00000 -0.00000 2.63704 R26 2.06065 -0.00000 0.00000 -0.00000 -0.00000 2.06065 R27 2.06427 0.00000 0.00000 0.00000 0.00000 2.06427 R28 2.06364 0.00000 0.00000 0.00000 0.00000 2.06364 R29 2.61507 0.00000 0.00000 0.00000 0.00000 2.61507 R30 2.63055 0.00000 0.00000 0.00000 0.00000 2.63055 R31 2.04781 0.00000 0.00000 0.00000 0.00000 2.04781 R32 2.58574 -0.00001 0.00000 -0.00002 -0.00002 2.58573 R33 2.78746 0.00004 0.00000 0.00009 0.00009 2.78755 R34 2.62053 -0.00000 0.00000 -0.00000 -0.00000 2.62053 R35 2.04592 0.00000 0.00000 0.00000 0.00000 2.04592 R36 2.61807 -0.00000 0.00000 -0.00000 -0.00000 2.61807 R37 2.04693 0.00000 0.00000 0.00000 0.00000 2.04693 R38 2.04313 -0.00000 0.00000 -0.00000 -0.00000 2.04313 R39 2.04065 -0.00000 0.00000 -0.00001 -0.00001 2.04065 R40 2.64793 -0.00007 0.00000 -0.00015 -0.00015 2.64777 R41 2.64704 -0.00007 0.00000 -0.00015 -0.00015 2.64689 R42 2.04175 0.00000 0.00000 0.00000 0.00000 2.04175 R43 2.61861 0.00009 0.00000 0.00019 0.00019 2.61880 R44 2.04953 0.00001 0.00000 0.00002 0.00002 2.04954 R45 2.62063 0.00009 0.00000 0.00019 0.00019 2.62082 R46 2.04767 0.00000 0.00000 0.00001 0.00001 2.04768 R47 2.64597 -0.00017 0.00000 -0.00037 -0.00037 2.64560 R48 2.04867 0.00001 0.00000 0.00001 0.00001 2.04869 R49 2.64399 -0.00018 0.00000 -0.00038 -0.00038 2.64362 R50 2.04885 0.00001 0.00000 0.00001 0.00001 2.04887 R51 2.71717 0.00050 0.00000 0.00107 0.00107 2.71824 A1 1.56070 -0.00000 0.00000 -0.00001 -0.00001 1.56069 A2 1.87637 -0.00000 0.00000 -0.00000 -0.00000 1.87637 A3 2.09759 0.00000 0.00000 0.00000 0.00000 2.09759 A4 1.91306 -0.00000 0.00000 -0.00000 -0.00000 1.91305 A5 2.26402 -0.00000 0.00000 -0.00000 -0.00000 2.26401 A6 1.95074 0.00001 0.00000 0.00003 0.00003 1.95076 A7 1.79294 0.00000 0.00000 0.00000 0.00000 1.79294 A8 1.79177 -0.00000 0.00000 -0.00000 -0.00000 1.79177 A9 1.87143 0.00000 0.00000 0.00000 0.00000 1.87143 A10 1.90143 0.00000 0.00000 0.00000 0.00000 1.90143 A11 1.92967 -0.00000 0.00000 -0.00000 -0.00000 1.92966 A12 1.92137 -0.00000 0.00000 -0.00000 -0.00000 1.92137 A13 1.91064 0.00000 0.00000 0.00000 0.00000 1.91064 A14 1.92849 0.00000 0.00000 0.00000 0.00000 1.92850 A15 1.94037 -0.00000 0.00000 -0.00000 -0.00000 1.94036 A16 1.94837 0.00000 0.00000 0.00000 0.00000 1.94837 A17 1.85791 -0.00000 0.00000 -0.00000 -0.00000 1.85790 A18 1.92055 0.00000 0.00000 0.00000 0.00000 1.92056 A19 1.91220 -0.00000 0.00000 -0.00000 -0.00000 1.91220 A20 1.88232 -0.00000 0.00000 -0.00000 -0.00000 1.88232 A21 1.92777 0.00000 0.00000 0.00000 0.00000 1.92777 A22 1.89948 0.00000 0.00000 0.00000 0.00000 1.89948 A23 1.87788 -0.00000 0.00000 -0.00000 -0.00000 1.87788 A24 1.89335 -0.00000 0.00000 -0.00000 -0.00000 1.89335 A25 1.95316 -0.00000 0.00000 -0.00000 -0.00000 1.95316 A26 1.91162 -0.00000 0.00000 -0.00000 -0.00000 1.91162 A27 2.13272 0.00000 0.00000 0.00000 0.00000 2.13273 A28 2.11511 -0.00000 0.00000 -0.00000 -0.00000 2.11511 A29 2.03535 -0.00000 0.00000 -0.00000 -0.00000 2.03535 A30 1.91672 -0.00000 0.00000 -0.00000 -0.00000 1.91672 A31 1.92914 0.00000 0.00000 0.00000 0.00000 1.92915 A32 1.91892 -0.00000 0.00000 -0.00000 -0.00000 1.91892 A33 1.90343 -0.00000 0.00000 -0.00000 -0.00000 1.90343 A34 1.89927 0.00000 0.00000 0.00000 0.00000 1.89927 A35 1.89592 -0.00000 0.00000 -0.00000 -0.00000 1.89592 A36 1.98866 -0.00000 0.00000 -0.00001 -0.00001 1.98866 A37 2.11414 -0.00000 0.00000 -0.00000 -0.00000 2.11414 A38 2.18038 0.00000 0.00000 0.00001 0.00001 2.18039 A39 2.07459 0.00000 0.00000 0.00000 0.00000 2.07459 A40 2.04854 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2.10989 A59 2.25183 -0.00001 0.00000 -0.00002 -0.00002 2.25182 A60 2.06681 0.00000 0.00000 0.00000 0.00000 2.06681 A61 2.08225 0.00000 0.00000 0.00000 0.00000 2.08225 A62 2.13413 -0.00000 0.00000 -0.00000 -0.00000 2.13413 A63 2.11847 0.00002 0.00000 0.00004 0.00004 2.11852 A64 2.08474 0.00003 0.00000 0.00007 0.00007 2.08481 A65 2.07997 -0.00005 0.00000 -0.00011 -0.00011 2.07986 A66 2.00136 -0.00000 0.00000 -0.00000 -0.00000 2.00136 A67 2.12466 0.00000 0.00000 0.00000 0.00000 2.12466 A68 2.15715 -0.00000 0.00000 -0.00000 -0.00000 2.15715 A69 2.10631 -0.00001 0.00000 -0.00001 -0.00001 2.10629 A70 2.09969 -0.00001 0.00000 -0.00002 -0.00002 2.09968 A71 2.07711 0.00001 0.00000 0.00003 0.00003 2.07714 A72 2.10536 -0.00001 0.00000 -0.00001 -0.00001 2.10535 A73 2.07630 -0.00001 0.00000 -0.00001 -0.00001 2.07628 A74 2.10152 0.00001 0.00000 0.00003 0.00003 2.10155 A75 2.08704 0.00005 0.00000 0.00011 0.00011 2.08715 A76 2.10302 -0.00003 0.00000 -0.00005 -0.00005 2.10297 A77 2.09311 -0.00003 0.00000 -0.00006 -0.00006 2.09305 A78 2.08773 0.00005 0.00000 0.00011 0.00011 2.08784 A79 2.10331 -0.00003 0.00000 -0.00005 -0.00005 2.10325 A80 2.09215 -0.00003 0.00000 -0.00006 -0.00006 2.09209 A81 2.09994 -0.00004 0.00000 -0.00009 -0.00009 2.09985 A82 2.09098 0.00002 0.00000 0.00005 0.00005 2.09103 A83 2.09226 0.00002 0.00000 0.00004 0.00004 2.09230 A84 3.14138 0.00000 0.00000 0.00000 0.00000 3.14138 A85 3.14154 0.00000 0.00000 0.00000 0.00000 3.14154 D1 0.00633 0.00000 0.00000 0.00000 0.00000 0.00633 D2 -3.13701 0.00000 0.00000 0.00000 0.00000 -3.13701 D3 -0.00627 -0.00000 0.00000 -0.00000 -0.00000 -0.00627 D4 3.12701 -0.00000 0.00000 -0.00000 -0.00000 3.12701 D5 -2.89475 -0.00000 0.00000 -0.00001 -0.00001 -2.89476 D6 -0.81580 -0.00000 0.00000 -0.00001 -0.00001 -0.81581 D7 1.30666 -0.00000 0.00000 -0.00001 -0.00001 1.30665 D8 3.02913 -0.00000 0.00000 -0.00001 -0.00001 3.02913 D9 0.01430 0.00000 0.00000 0.00000 0.00000 0.01430 D10 -1.02101 0.00000 0.00000 0.00000 0.00000 -1.02101 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1.25960 D48 -3.04139 0.00000 0.00000 0.00001 0.00001 -3.04139 D49 0.10181 0.00000 0.00000 0.00001 0.00001 0.10182 D50 1.18388 0.00000 0.00000 0.00000 0.00000 1.18388 D51 -1.95610 0.00000 0.00000 0.00001 0.00001 -1.95610 D52 -0.93499 0.00000 0.00000 0.00001 0.00001 -0.93498 D53 2.20822 0.00000 0.00000 0.00001 0.00001 2.20823 D54 1.10728 -0.00000 0.00000 -0.00000 -0.00000 1.10728 D55 -0.99362 -0.00000 0.00000 -0.00000 -0.00000 -0.99362 D56 -3.08659 -0.00000 0.00000 -0.00000 -0.00000 -3.08660 D57 -1.06048 -0.00000 0.00000 -0.00000 -0.00000 -1.06048 D58 3.12181 -0.00000 0.00000 -0.00000 -0.00000 3.12180 D59 1.02883 -0.00000 0.00000 -0.00000 -0.00000 1.02882 D60 -3.12720 -0.00000 0.00000 -0.00000 -0.00000 -3.12720 D61 1.05509 -0.00000 0.00000 -0.00000 -0.00000 1.05508 D62 -1.03789 -0.00000 0.00000 -0.00000 -0.00000 -1.03790 D63 1.85942 0.00000 0.00000 0.00001 0.00001 1.85943 D64 -1.28412 0.00001 0.00000 0.00001 0.00001 -1.28411 D65 -2.26064 0.00000 0.00000 0.00001 0.00001 -2.26063 D66 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0.00000 0.00000 -0.00737 D85 0.00531 0.00000 0.00000 0.00000 0.00000 0.00531 D86 -3.12709 0.00000 0.00000 0.00000 0.00000 -3.12709 D87 3.13924 0.00000 0.00000 0.00000 0.00000 3.13924 D88 0.00684 0.00000 0.00000 0.00000 0.00000 0.00684 D89 -2.96380 0.00001 0.00000 0.00003 0.00003 -2.96378 D90 0.17789 0.00001 0.00000 0.00003 0.00003 0.17792 D91 0.18574 0.00001 0.00000 0.00003 0.00003 0.18577 D92 -2.95575 0.00001 0.00000 0.00003 0.00003 -2.95572 D93 3.14090 -0.00000 0.00000 -0.00000 -0.00000 3.14090 D94 -0.00130 0.00000 0.00000 0.00000 0.00000 -0.00130 D95 -0.00252 0.00000 0.00000 0.00000 0.00000 -0.00252 D96 3.13847 0.00000 0.00000 0.00000 0.00000 3.13847 D97 3.14016 -0.00000 0.00000 -0.00000 -0.00000 3.14016 D98 -0.00082 -0.00000 0.00000 -0.00000 -0.00000 -0.00082 D99 -0.00173 -0.00000 0.00000 -0.00000 -0.00000 -0.00173 D100 3.14047 -0.00000 0.00000 -0.00000 -0.00000 3.14047 D101 -3.13355 0.00000 0.00000 0.00000 0.00000 -3.13354 D102 0.02096 0.00000 0.00000 0.00000 0.00000 0.02096 D103 0.00794 0.00000 0.00000 0.00000 0.00000 0.00794 D104 -3.12074 0.00000 0.00000 0.00000 0.00000 -3.12074 D105 3.13514 -0.00000 0.00000 -0.00000 -0.00000 3.13514 D106 -0.00375 -0.00000 0.00000 -0.00000 -0.00000 -0.00375 D107 -0.00635 -0.00000 0.00000 -0.00000 -0.00000 -0.00635 D108 3.13794 -0.00000 0.00000 -0.00000 -0.00000 3.13794 D109 -0.00425 -0.00000 0.00000 -0.00000 -0.00000 -0.00425 D110 -3.13943 0.00000 0.00000 0.00000 0.00000 -3.13943 D111 3.12460 -0.00000 0.00000 -0.00000 -0.00000 3.12460 D112 -0.01058 -0.00000 0.00000 -0.00000 -0.00000 -0.01059 D113 0.00110 -0.00000 0.00000 -0.00000 -0.00000 0.00110 D114 -3.13892 -0.00000 0.00000 -0.00000 -0.00000 -3.13892 D115 3.13995 -0.00000 0.00000 -0.00000 -0.00000 3.13995 D116 -0.00006 -0.00000 0.00000 -0.00000 -0.00000 -0.00006 D117 -0.00112 0.00000 0.00000 0.00000 0.00000 -0.00112 D118 -3.13966 0.00000 0.00000 0.00000 0.00000 -3.13966 D119 3.13410 -0.00000 0.00000 -0.00000 -0.00000 3.13410 D120 -0.00444 -0.00000 0.00000 -0.00000 -0.00000 -0.00444 D121 0.00269 0.00000 0.00000 0.00000 0.00000 0.00269 D122 3.14122 -0.00000 0.00000 -0.00000 -0.00000 3.14122 D123 -3.14048 0.00000 0.00000 0.00000 0.00000 -3.14048 D124 -0.00194 -0.00000 0.00000 -0.00000 -0.00000 -0.00194 Item Value Threshold Converged? Maximum Force 0.023292 0.000002 NO RMS Force 0.001445 0.000001 NO Maximum Displacement 0.044400 0.000006 NO RMS Displacement 0.003137 0.000004 NO Predicted change in Energy=-7.323743D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.754039 -1.552276 2.612917 2 9 0 -3.555501 -0.921741 1.741458 3 9 0 -6.939811 -0.985413 -1.489063 4 8 0 -0.784281 0.305928 -1.223174 5 7 0 -2.201454 2.003539 0.785762 6 7 0 1.568113 -1.039022 0.239299 7 7 0 -1.992204 2.742890 -0.322946 8 7 0 -3.826750 3.466192 0.768855 9 7 0 8.709605 0.785649 -1.738179 10 6 0 -1.506696 -0.180268 -0.118119 11 6 0 -0.868144 -1.539562 0.287793 12 6 0 -1.385988 0.832416 1.046043 13 6 0 -2.976775 -0.397455 -0.489770 14 6 0 -0.781127 -2.489093 -0.909700 15 6 0 0.497175 -1.351854 0.898457 16 6 0 -3.935004 -0.762707 0.453746 17 6 0 -3.421204 -0.238577 -1.802992 18 6 0 2.667053 -0.933558 1.068195 19 6 0 -5.270612 -0.966328 0.154266 20 6 0 -4.753145 -0.433967 -2.157245 21 6 0 -3.304286 2.437470 1.414881 22 6 0 2.412731 -1.174085 2.390969 23 6 0 -5.653085 -0.794542 -1.167554 24 6 0 3.971858 -0.574744 0.481099 25 6 0 -2.990609 3.608821 -0.288313 26 6 0 5.155120 -0.657766 1.226885 27 6 0 4.032578 -0.141484 -0.849498 28 6 0 6.372019 -0.307955 0.663626 29 6 0 5.245294 0.209277 -1.423708 30 6 0 6.418440 0.127861 -0.665991 31 6 0 7.679280 0.489868 -1.256175 32 1 0 -1.521245 -1.972898 1.052628 33 1 0 -0.341152 1.141534 1.129335 34 1 0 -1.716024 0.404933 1.992765 35 1 0 -0.119999 -2.068309 -1.667939 36 1 0 -1.769947 -2.646669 -1.346354 37 1 0 -0.382505 -3.454633 -0.591326 38 1 0 -1.022473 1.242453 -1.339651 39 1 0 -2.695388 0.036930 -2.559032 40 1 0 -5.980922 -1.245475 0.922172 41 1 0 -5.095403 -0.311635 -3.177635 42 1 0 -3.672942 1.982888 2.323944 43 1 0 3.091401 -1.143148 3.230348 44 1 0 -3.111947 4.366970 -1.048484 45 1 0 5.131948 -1.009323 2.252637 46 1 0 3.115915 -0.081792 -1.424237 47 1 0 7.285934 -0.375281 1.242882 48 1 0 5.289721 0.546757 -2.453103 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.441750 0.000000 3 F 8.737442 4.679089 0.000000 4 O 4.531550 4.239797 6.295142 0.000000 5 N 4.971645 3.362152 6.046544 2.987655 0.000000 6 N 2.561291 5.340567 8.681870 3.079200 4.874980 7 N 5.882992 4.487224 6.303878 2.865008 1.348947 8 N 7.040541 4.502610 5.882697 4.817890 2.186602 9 N 9.364239 12.862965 15.751283 9.519938 11.265200 10 C 3.801564 2.864509 5.660961 1.406917 2.463473 11 C 2.835109 3.117167 6.350546 2.386606 3.818279 12 C 3.566730 2.875319 6.369946 2.405948 1.450607 13 C 4.987911 2.363934 4.129156 2.416539 2.827168 14 C 3.955148 4.145164 6.366012 2.812547 5.007561 15 C 1.745143 4.161710 7.819417 2.981893 4.307430 16 C 5.222314 1.351857 3.585104 3.725734 3.281394 17 C 6.217613 3.612185 3.610666 2.754277 3.635454 18 C 2.535469 6.258882 9.941534 4.324165 5.692861 19 C 6.533354 2.337257 2.342460 4.862421 4.317248 20 C 7.371170 4.107574 2.352034 4.143890 4.594982 21 C 5.815785 3.384385 5.776336 4.225308 1.341762 22 C 1.715678 6.008772 10.127205 5.047114 5.827923 23 C 7.477791 3.588647 1.339949 4.991931 4.853705 24 C 3.981781 7.640029 11.095707 5.128449 6.697025 25 C 7.005458 4.996506 6.176162 4.080557 2.086464 26 C 4.700080 8.729798 12.400446 6.496766 7.835580 27 C 4.972673 8.056103 11.023365 4.852004 6.792522 28 C 6.075341 10.004704 13.501771 7.426270 8.880448 29 C 6.290373 9.420800 12.243706 6.033683 7.972151 30 C 6.757185 10.313922 13.429806 7.226434 8.940264 31 C 8.191409 11.713187 14.695186 8.465623 10.202431 32 H 2.790760 2.391153 6.065985 3.303852 4.043013 33 H 3.264517 3.868312 7.410952 2.535527 2.078898 34 H 3.211925 2.281863 6.429941 3.349658 2.061077 35 H 4.399541 4.974061 6.907568 2.505212 5.189706 36 H 4.821206 3.962090 5.432093 3.115211 5.133863 37 H 3.895879 4.682449 7.064081 3.834381 5.915792 38 H 5.156482 4.537974 6.324603 0.973335 2.546886 39 H 6.416633 4.489216 4.495013 2.347170 3.911415 40 H 6.950715 2.580446 2.607902 5.832190 4.985888 41 H 8.323801 5.190473 2.589806 4.773582 5.426186 42 H 5.672658 2.964785 5.832860 4.872227 2.128781 43 H 2.451912 6.815213 11.087062 6.079029 6.625101 44 H 7.961732 5.995914 6.595048 4.684080 3.127181 45 H 4.426137 8.702916 12.638364 6.986624 8.062744 46 H 4.902998 7.432020 10.096452 3.924574 6.124305 47 H 6.777018 10.866642 14.498537 8.466040 9.791744 48 H 7.116384 9.898929 12.362782 6.201954 8.290366 6 7 8 9 10 6 N 0.000000 7 N 5.224445 0.000000 8 N 7.048541 2.254053 0.000000 9 N 7.631563 10.970979 13.062569 0.000000 10 C 3.212422 2.970273 4.412033 10.388955 0.000000 11 C 2.487618 4.469441 5.834582 10.062030 1.555698 12 C 3.588848 2.427249 3.601517 10.472586 1.547699 13 C 4.647489 3.295296 4.151429 11.812270 1.531805 14 C 2.990289 5.402280 6.896288 10.073941 2.546316 15 C 1.295863 4.945276 6.475082 8.886212 2.534076 16 C 5.514221 4.082515 4.242004 12.926255 2.561824 17 C 5.450224 3.622392 4.528154 12.174143 2.550988 18 C 1.380530 6.095918 7.849642 6.880686 4.403972 19 C 6.839640 4.973327 4.702094 14.216090 3.854756 20 C 6.787328 4.591282 4.963014 13.524375 3.842113 21 C 6.099857 2.198836 1.322342 12.530118 3.526183 22 C 2.315450 6.489336 7.943208 7.780812 4.758688 23 C 7.361025 5.160313 5.023846 14.460618 4.321016 24 C 2.460084 6.871915 8.788074 5.405748 5.525326 25 C 6.531673 1.322062 1.355389 12.123011 4.072856 26 C 3.739960 8.065400 9.893978 4.848651 6.812990 27 C 2.839832 6.700363 8.797922 4.850145 5.587484 28 C 4.877707 8.957745 10.875208 3.525471 7.918433 29 C 4.224394 7.746757 9.885181 3.525982 6.888082 30 C 5.070192 8.814476 10.870472 2.613753 7.950025 31 C 6.474589 9.974198 12.056034 1.175323 9.280431 32 H 3.328327 4.934841 5.914354 10.957576 2.141117 33 H 3.031877 2.720190 4.205160 9.500815 2.159119 34 H 3.993144 3.302246 3.914643 11.079648 2.200479 35 H 2.747127 5.334959 7.092860 9.279650 2.808838 36 H 4.030070 5.490364 6.787607 11.034280 2.767850 37 H 3.214036 6.408779 7.849251 10.097610 3.494167 38 H 3.795964 2.055572 4.153887 9.750940 1.936685 39 H 5.212079 3.580051 4.910667 11.458981 2.723641 40 H 7.582668 5.776438 5.183027 15.067000 4.715460 41 H 7.523761 5.206652 5.608587 13.923158 4.717703 42 H 6.398933 3.226222 2.154565 13.086699 3.916061 43 H 3.358218 7.319169 8.669820 7.744077 5.769045 44 H 7.265404 2.101872 2.150596 12.371363 4.911189 45 H 4.093328 8.453773 10.123740 5.652270 7.097846 46 H 2.465629 5.940080 8.099286 5.669249 4.804599 47 H 5.843048 9.912550 11.767470 3.501617 8.899477 48 H 4.859433 7.898545 10.100206 3.501969 7.223019 11 12 13 14 15 11 C 0.000000 12 C 2.543499 0.000000 13 C 2.520980 2.530200 0.000000 14 C 1.530742 3.901694 3.061399 0.000000 15 C 1.507395 2.887753 3.860878 2.489337 0.000000 16 C 3.168071 3.064754 1.393497 3.845301 4.493225 17 C 3.547120 3.661439 1.395460 3.582290 4.887832 18 C 3.670680 4.421119 5.879410 4.268689 2.216338 19 C 4.441638 4.372762 2.449507 4.858633 5.828363 20 C 4.721629 4.816901 2.436657 4.642935 6.143752 21 C 4.798114 2.528261 3.430999 6.003418 5.392288 22 C 3.914214 4.501682 6.160243 4.777488 2.434862 23 C 5.056554 5.074950 2.789211 5.164684 6.511888 24 C 4.939015 5.568283 7.018370 5.309418 3.584900 25 C 5.598446 3.473289 4.011361 6.515557 6.179106 26 C 6.159478 6.711142 8.315190 6.569458 4.720813 27 C 5.221603 5.822578 7.023244 5.355992 4.125460 28 C 7.353779 7.850691 9.420100 7.642003 5.971487 29 C 6.584968 7.103652 8.297155 6.622926 5.511280 30 C 7.535537 8.021007 9.411540 7.664307 6.300670 31 C 8.919691 9.359307 10.720365 8.976231 7.721205 32 H 1.095122 2.808581 2.641890 2.159853 2.117424 33 H 2.859054 1.092782 3.454923 4.187206 2.640659 34 H 2.721560 1.089930 2.897637 4.204013 3.030191 35 H 2.159672 4.169248 3.512977 1.090447 2.735068 36 H 2.170108 4.239696 2.692421 1.092365 3.443190 37 H 2.162451 4.697526 4.010847 1.092030 2.723045 38 H 3.226763 2.447818 2.689032 3.763980 3.748184 39 H 3.732098 3.917128 2.133005 3.572881 4.906669 40 H 5.160370 5.044442 3.426020 5.651567 6.479013 41 H 5.602385 5.736556 3.423532 5.338336 6.998108 42 H 4.941706 2.861254 3.750689 6.230382 5.526517 43 H 4.949119 5.359203 7.156683 5.826495 3.494466 44 H 6.458127 4.456349 4.798977 7.242761 7.037136 45 H 6.335841 6.879779 8.581758 6.866917 4.840688 46 H 4.574808 5.215859 6.172013 4.609422 3.723675 47 H 8.291968 8.757825 10.407967 8.612739 6.867283 48 H 7.055817 7.542593 8.548753 6.960867 6.148673 16 17 18 19 20 16 C 0.000000 17 C 2.373093 0.000000 18 C 6.632789 6.767096 0.000000 19 C 1.383835 2.789407 7.990173 0.000000 20 C 2.755849 1.392027 8.106319 2.427811 0.000000 21 C 3.400400 4.186837 6.865923 4.128126 4.806707 22 C 6.649497 7.245639 1.368307 8.004984 8.519614 23 C 2.362505 2.386246 8.616414 1.386724 1.385422 24 C 7.909143 7.745157 1.475109 9.256533 9.116269 25 C 4.533518 4.157178 7.381223 5.130913 4.789945 26 C 9.123547 9.105449 2.508330 10.485304 10.472638 27 C 8.097328 7.515148 2.483865 9.393469 8.887333 28 C 10.319184 10.099318 3.779130 11.672350 11.477912 29 C 9.420587 8.686347 3.763373 10.698426 10.045926 30 C 10.451829 9.911895 4.266956 11.768773 11.284672 31 C 11.806115 11.137791 5.705370 13.107614 12.499224 32 H 2.765765 3.843473 4.315357 3.984720 4.807991 33 H 4.122902 4.471014 3.655002 5.449166 5.722718 34 H 2.942080 4.210643 4.675227 4.230311 5.210609 35 H 4.556359 3.776787 4.067154 5.573474 4.937261 36 H 3.387793 2.955347 5.334019 4.162939 3.801719 37 H 4.578088 4.587466 4.290645 5.535446 5.538864 38 H 3.964818 2.856930 4.913792 5.015694 4.170943 39 H 3.354534 1.083655 6.546327 3.873021 2.148846 40 H 2.153664 3.872017 8.654830 1.082655 3.413032 41 H 3.838870 2.167470 8.869588 3.400131 1.083191 42 H 3.332357 4.693599 7.090705 3.994736 5.204717 43 H 7.564696 8.280507 2.213347 8.911611 9.542852 44 H 5.408115 4.677177 8.122362 5.877968 5.193446 45 H 9.246970 9.497294 2.735754 10.612175 10.839427 46 H 7.328432 6.549959 2.671928 8.579505 7.910969 47 H 11.255322 11.132782 4.655776 12.617498 12.510145 48 H 9.760124 8.770383 4.633493 10.982187 10.094975 21 22 23 24 25 21 C 0.000000 22 C 6.832303 0.000000 23 C 4.757282 8.824088 0.000000 24 C 7.930173 2.537260 9.767594 0.000000 25 C 2.090772 7.697456 5.220291 8.159053 0.000000 26 C 9.009848 3.023636 11.071103 1.401141 9.319468 27 C 8.099875 3.767068 9.712863 1.400675 7.981533 28 C 10.086258 4.405662 12.173458 2.421830 10.193435 29 C 9.279964 4.948622 10.947507 2.421697 8.981988 30 C 10.207630 5.204400 12.117100 2.791995 10.039419 31 C 11.470240 6.618680 13.394383 4.230425 11.158456 32 H 4.770933 4.231480 4.836303 5.696987 5.925600 33 H 3.246713 3.812832 6.102517 4.686990 3.888040 34 H 2.643432 4.438297 5.189104 5.966313 4.134341 35 H 6.320245 4.867144 5.699816 4.857200 6.509498 36 H 5.985572 5.799214 4.305938 6.371874 6.460697 37 H 6.875940 4.680634 5.931874 5.329572 7.535675 38 H 3.771231 5.617634 5.061772 5.617889 3.252471 39 H 4.682449 7.215397 3.372762 7.353143 4.242843 40 H 4.579435 8.521495 2.162815 9.985102 5.828502 41 H 5.644191 9.387506 2.141176 9.781145 5.305499 42 H 1.081179 6.856121 4.881151 8.269252 3.151686 43 H 7.551262 1.079865 9.794341 2.942220 8.482514 44 H 3.134985 8.547233 5.754369 8.771570 1.080450 45 H 9.151626 2.727714 11.316394 2.161716 9.682955 46 H 7.458300 4.030306 8.801661 2.146146 7.224997 47 H 10.958736 5.069940 13.168302 3.406346 11.127666 48 H 9.612130 5.890960 11.099402 3.406475 9.089907 26 27 28 29 30 26 C 0.000000 27 C 2.416198 0.000000 28 C 1.385811 2.791100 0.000000 29 C 2.790258 1.386877 2.427756 0.000000 30 C 2.407523 2.408020 1.399990 1.398941 0.000000 31 C 3.722100 3.723227 2.455827 2.455827 1.438430 32 H 6.806892 6.149562 8.076321 7.528624 8.390795 33 H 5.784116 4.969047 6.883645 6.212529 7.067023 34 H 6.994892 6.436105 8.227469 7.756965 8.562433 35 H 6.180332 4.650419 7.119082 5.833816 6.969809 36 H 7.650741 6.339725 8.706388 7.574695 8.672404 37 H 6.464801 5.525991 7.556460 6.766773 7.687178 38 H 6.954178 5.263941 7.816354 6.352906 7.554027 39 H 8.743354 6.944053 9.629244 8.023284 9.308799 40 H 11.155701 10.228773 12.391163 11.560596 12.575869 41 H 11.162116 9.421742 12.093679 10.501316 11.792799 42 H 9.279616 8.599926 10.435797 9.834914 10.687228 43 H 2.916915 4.305147 4.248301 5.303635 5.278836 44 H 9.938293 8.450443 10.711295 9.341877 10.437654 45 H 1.084572 3.403675 2.134162 3.874706 3.386242 46 H 3.393899 1.083586 3.874601 2.149181 3.394933 47 H 2.149517 3.875182 1.084118 3.408316 2.156268 48 H 3.874442 2.150728 3.408210 1.084214 2.154820 31 32 33 34 35 31 C 0.000000 32 H 9.800277 0.000000 33 H 8.393012 3.331394 0.000000 34 H 9.941556 2.564347 1.782796 0.000000 35 H 8.218428 3.061712 4.263419 4.697337 0.000000 36 H 9.956600 2.504183 4.745626 4.523814 1.777708 37 H 8.999638 2.488947 4.907865 4.832396 1.774796 38 H 8.734635 4.038596 2.563255 3.505346 3.447227 39 H 10.465960 4.296755 4.512940 4.670485 3.443647 40 H 13.941223 4.520496 6.127620 4.696741 6.460352 41 H 12.943220 5.781828 6.577583 6.218257 5.488145 42 H 11.996637 4.679133 3.638103 2.535577 6.706022 43 H 6.621500 5.167926 4.627791 5.199952 5.929775 44 H 11.468462 6.865780 4.777409 5.186090 7.123783 45 H 4.587835 6.828871 5.986887 6.997312 6.638924 46 H 4.602102 5.586984 4.468620 5.938049 3.804835 47 H 2.673665 8.952931 7.777278 9.066768 8.135543 48 H 2.673175 8.063999 6.700325 8.298573 6.059713 36 37 38 39 40 36 H 0.000000 37 H 1.774223 0.000000 38 H 3.960307 4.799184 0.000000 39 H 3.086864 4.627343 2.395584 0.000000 40 H 4.984161 6.205910 5.990980 4.955610 0.000000 41 H 4.456976 6.227266 4.730977 2.502847 4.297048 42 H 6.206873 6.992311 4.582048 5.346570 4.208807 43 H 6.843938 5.658285 6.595449 8.270214 9.361902 44 H 7.147085 8.296766 3.770051 4.604837 6.604093 45 H 7.954231 6.669098 7.473415 9.247378 11.194721 46 H 5.518722 4.930389 4.345921 5.922254 9.466373 47 H 9.688773 8.464732 8.849642 10.688838 13.299231 48 H 7.826990 7.186897 6.447291 8.002070 11.900923 41 42 43 44 45 41 H 0.000000 42 H 6.128263 0.000000 43 H 10.429643 7.506665 0.000000 44 H 5.509695 4.167953 9.335488 0.000000 45 H 11.600575 9.299705 2.266641 10.380931 0.000000 46 H 8.399582 8.024982 4.774122 7.662828 4.294660 47 H 13.146959 11.261732 4.704651 11.655694 2.461964 48 H 10.445698 10.257289 6.323765 9.335685 4.958857 46 47 48 46 H 0.000000 47 H 4.958701 0.000000 48 H 2.485775 4.300618 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2892814 0.0617329 0.0598288 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3107.4097571155 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : TetraHydroFuran, Eps= 7.425700 Eps(inf)= 1.974025 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-44069.chk" B after Tr= 0.000428 0.000145 -0.000221 Rot= 1.000000 -0.000005 -0.000012 -0.000010 Ang= -0.00 deg. ExpMin= 1.17D-01 ExpMax= 2.19D+04 ExpMxC= 3.30D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 1009 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 1009 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= 41359107. Iteration 1 A*A^-1 deviation from unit magnitude is 3.11D-15 for 463. Iteration 1 A*A^-1 deviation from orthogonality is 4.33D-15 for 1344 232. Iteration 1 A^-1*A deviation from unit magnitude is 3.22D-15 for 448. Iteration 1 A^-1*A deviation from orthogonality is 3.00D-15 for 1536 402. Error on total polarization charges = 0.00946 SCF Done: E(RM062X) = -1794.87932465 A.U. after 10 cycles NFock= 10 Conv=0.84D-08 -V/T= 2.0070 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000038744 0.000000598 0.000002576 2 9 0.000002092 -0.000003301 -0.000000192 3 9 0.000002766 0.000001707 0.000001080 4 8 0.000004672 -0.000002054 0.000005327 5 7 0.000009529 0.000005043 0.000013884 6 7 0.000003272 0.000006846 -0.000011957 7 7 -0.000000733 -0.000001542 0.000000416 8 7 0.000000756 -0.000004246 0.000005835 9 7 -0.035992270 -0.010329194 0.016839031 10 6 0.000001534 0.000003331 -0.000005430 11 6 -0.000000947 -0.000002100 -0.000004027 12 6 -0.000001802 -0.000003584 -0.000002874 13 6 -0.000003153 0.000006947 0.000006327 14 6 0.000007604 -0.000002515 -0.000001791 15 6 0.000018934 0.000000101 -0.000017278 16 6 -0.000001976 0.000002743 0.000000170 17 6 0.000001199 -0.000005220 -0.000001875 18 6 0.000013737 0.000000870 -0.000043781 19 6 0.000000850 -0.000000401 0.000000367 20 6 0.000000606 0.000002499 0.000000264 21 6 -0.000006641 -0.000004604 0.000000235 22 6 -0.000012258 -0.000001351 0.000027608 23 6 -0.000002648 0.000000214 -0.000000207 24 6 -0.000100288 -0.000023255 0.000046814 25 6 0.000000113 -0.000000924 0.000003885 26 6 0.000168581 0.000017741 -0.000007707 27 6 0.000101744 0.000058111 -0.000114432 28 6 -0.000012447 -0.000137054 0.000418368 29 6 -0.000373754 0.000029142 -0.000246197 30 6 0.000899912 0.000257582 -0.000414994 31 6 0.035218784 0.010112359 -0.016478930 32 1 -0.000006643 0.000001445 -0.000006703 33 1 0.000000045 0.000002267 -0.000000733 34 1 0.000002804 -0.000003333 0.000002145 35 1 -0.000002400 0.000003290 -0.000003702 36 1 0.000000486 0.000000753 0.000000551 37 1 0.000001852 0.000001245 -0.000004681 38 1 -0.000005139 0.000001872 -0.000001627 39 1 -0.000000993 0.000003366 0.000000467 40 1 0.000000326 -0.000001277 -0.000000144 41 1 -0.000000292 0.000003032 0.000000750 42 1 0.000001335 -0.000001422 0.000004480 43 1 0.000001784 -0.000003944 0.000003273 44 1 -0.000000367 0.000000956 0.000005803 45 1 0.000019659 0.000002112 -0.000013158 46 1 0.000013128 0.000005849 -0.000010920 47 1 -0.000009510 -0.000000990 -0.000006833 48 1 -0.000002591 0.000000290 0.000010513 ------------------------------------------------------------------- Cartesian Forces: Max 0.035992270 RMS 0.004788141 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.041057717 RMS 0.002547125 Search for a local minimum. Step number 219 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 63 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Use linear search instead of GDIIS. Skip linear search -- no minimum in search direction. Steepest descent instead of Quadratic search. Steepest descent step scaled to max of 0.05000. Iteration 1 RMS(Cart)= 0.00313866 RMS(Int)= 0.00000014 Iteration 2 RMS(Cart)= 0.00000028 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29784 0.00002 0.00000 0.00002 0.00002 3.29787 R2 3.24216 -0.00004 0.00000 -0.00005 -0.00005 3.24212 R3 2.55464 0.00000 0.00000 0.00000 0.00000 2.55464 R4 2.53214 -0.00000 0.00000 -0.00000 -0.00000 2.53213 R5 2.65869 -0.00000 0.00000 -0.00000 -0.00000 2.65869 R6 1.83934 0.00000 0.00000 0.00000 0.00000 1.83934 R7 2.54914 0.00000 0.00000 0.00000 0.00000 2.54914 R8 2.74125 -0.00000 0.00000 -0.00001 -0.00001 2.74124 R9 2.53556 0.00000 0.00000 0.00000 0.00000 2.53556 R10 2.44883 -0.00002 0.00000 -0.00003 -0.00003 2.44880 R11 2.60882 -0.00002 0.00000 -0.00002 -0.00002 2.60880 R12 2.49834 -0.00000 0.00000 -0.00000 -0.00000 2.49833 R13 2.49886 -0.00000 0.00000 -0.00000 -0.00000 2.49886 R14 2.56131 0.00000 0.00000 0.00000 0.00000 2.56132 R15 2.22104 -0.04106 0.00000 -0.05000 -0.05000 2.17104 R16 2.93984 -0.00000 0.00000 -0.00000 -0.00000 2.93984 R17 2.92473 0.00000 0.00000 0.00000 0.00000 2.92473 R18 2.89469 -0.00000 0.00000 -0.00000 -0.00000 2.89469 R19 2.89268 0.00000 0.00000 0.00000 0.00000 2.89268 R20 2.84856 -0.00000 0.00000 -0.00001 -0.00001 2.84856 R21 2.06948 -0.00000 0.00000 -0.00000 -0.00000 2.06948 R22 2.06506 0.00000 0.00000 0.00000 0.00000 2.06506 R23 2.05967 0.00000 0.00000 0.00000 0.00000 2.05967 R24 2.63333 -0.00000 0.00000 -0.00000 -0.00000 2.63333 R25 2.63704 0.00000 0.00000 0.00000 0.00000 2.63704 R26 2.06065 0.00000 0.00000 0.00000 0.00000 2.06065 R27 2.06427 -0.00000 0.00000 -0.00000 -0.00000 2.06427 R28 2.06364 -0.00000 0.00000 -0.00000 -0.00000 2.06364 R29 2.61507 -0.00000 0.00000 -0.00000 -0.00000 2.61507 R30 2.63055 -0.00000 0.00000 -0.00000 -0.00000 2.63055 R31 2.04781 -0.00000 0.00000 -0.00000 -0.00000 2.04781 R32 2.58573 0.00001 0.00000 0.00002 0.00002 2.58574 R33 2.78755 -0.00008 0.00000 -0.00010 -0.00010 2.78746 R34 2.62053 0.00000 0.00000 0.00000 0.00000 2.62053 R35 2.04592 -0.00000 0.00000 -0.00000 -0.00000 2.04592 R36 2.61807 0.00000 0.00000 0.00000 0.00000 2.61807 R37 2.04693 -0.00000 0.00000 -0.00000 -0.00000 2.04693 R38 2.04313 0.00000 0.00000 0.00000 0.00000 2.04313 R39 2.04065 0.00000 0.00000 0.00001 0.00001 2.04065 R40 2.64777 0.00013 0.00000 0.00015 0.00015 2.64793 R41 2.64689 0.00012 0.00000 0.00015 0.00015 2.64704 R42 2.04175 -0.00000 0.00000 -0.00000 -0.00000 2.04175 R43 2.61880 -0.00016 0.00000 -0.00019 -0.00019 2.61861 R44 2.04954 -0.00001 0.00000 -0.00002 -0.00002 2.04953 R45 2.62082 -0.00015 0.00000 -0.00019 -0.00019 2.62063 R46 2.04768 -0.00001 0.00000 -0.00001 -0.00001 2.04767 R47 2.64560 0.00030 0.00000 0.00037 0.00037 2.64597 R48 2.04869 -0.00001 0.00000 -0.00001 -0.00001 2.04867 R49 2.64362 0.00031 0.00000 0.00038 0.00038 2.64399 R50 2.04887 -0.00001 0.00000 -0.00001 -0.00001 2.04885 R51 2.71824 -0.00088 0.00000 -0.00107 -0.00107 2.71717 A1 1.56069 0.00000 0.00000 0.00001 0.00001 1.56070 A2 1.87637 -0.00000 0.00000 -0.00000 -0.00000 1.87637 A3 2.09759 -0.00000 0.00000 -0.00000 -0.00000 2.09759 A4 1.91305 0.00000 0.00000 0.00000 0.00000 1.91306 A5 2.26401 0.00000 0.00000 0.00000 0.00000 2.26402 A6 1.95076 -0.00002 0.00000 -0.00003 -0.00003 1.95074 A7 1.79294 -0.00000 0.00000 -0.00000 -0.00000 1.79294 A8 1.79177 0.00000 0.00000 0.00000 0.00000 1.79177 A9 1.87143 -0.00000 0.00000 -0.00000 -0.00000 1.87143 A10 1.90143 -0.00000 0.00000 -0.00000 -0.00000 1.90143 A11 1.92966 0.00000 0.00000 0.00000 0.00000 1.92967 A12 1.92137 0.00000 0.00000 0.00000 0.00000 1.92137 A13 1.91064 -0.00000 0.00000 -0.00000 -0.00000 1.91064 A14 1.92850 -0.00000 0.00000 -0.00000 -0.00000 1.92849 A15 1.94036 0.00000 0.00000 0.00000 0.00000 1.94037 A16 1.94837 -0.00000 0.00000 -0.00000 -0.00000 1.94837 A17 1.85790 0.00000 0.00000 0.00000 0.00000 1.85790 A18 1.92056 -0.00000 0.00000 -0.00000 -0.00000 1.92055 A19 1.91220 -0.00000 0.00000 -0.00000 -0.00000 1.91219 A20 1.88232 0.00000 0.00000 0.00000 0.00000 1.88232 A21 1.92777 -0.00000 0.00000 -0.00000 -0.00000 1.92777 A22 1.89948 -0.00000 0.00000 -0.00000 -0.00000 1.89948 A23 1.87788 0.00000 0.00000 0.00000 0.00000 1.87788 A24 1.89335 0.00000 0.00000 0.00000 0.00000 1.89335 A25 1.95316 0.00000 0.00000 0.00000 0.00000 1.95316 A26 1.91162 -0.00000 0.00000 -0.00000 -0.00000 1.91161 A27 2.13273 -0.00000 0.00000 -0.00000 -0.00000 2.13272 A28 2.11511 0.00000 0.00000 0.00000 0.00000 2.11511 A29 2.03535 0.00000 0.00000 0.00000 0.00000 2.03535 A30 1.91672 0.00000 0.00000 0.00000 0.00000 1.91672 A31 1.92915 -0.00000 0.00000 -0.00000 -0.00000 1.92914 A32 1.91892 0.00000 0.00000 0.00000 0.00000 1.91892 A33 1.90343 0.00000 0.00000 0.00000 0.00000 1.90343 A34 1.89927 -0.00000 0.00000 -0.00000 -0.00000 1.89927 A35 1.89592 0.00000 0.00000 0.00000 0.00000 1.89592 A36 1.98866 0.00001 0.00000 0.00001 0.00001 1.98866 A37 2.11414 0.00000 0.00000 0.00000 0.00000 2.11414 A38 2.18039 -0.00001 0.00000 -0.00001 -0.00001 2.18038 A39 2.07459 -0.00000 0.00000 -0.00000 -0.00000 2.07459 A40 2.04854 0.00000 0.00000 0.00000 0.00000 2.04854 A41 2.16002 -0.00000 0.00000 -0.00000 -0.00000 2.16002 A42 2.12733 -0.00000 0.00000 -0.00000 -0.00000 2.12733 A43 2.06257 0.00000 0.00000 0.00000 0.00000 2.06257 A44 2.09325 0.00000 0.00000 0.00000 0.00000 2.09325 A45 2.00320 0.00003 0.00000 0.00004 0.00004 2.00324 A46 2.07572 -0.00002 0.00000 -0.00003 -0.00003 2.07569 A47 2.20424 -0.00001 0.00000 -0.00001 -0.00001 2.20423 A48 2.04233 -0.00000 0.00000 -0.00000 -0.00000 2.04233 A49 2.11491 0.00000 0.00000 0.00000 0.00000 2.11491 A50 2.12594 0.00000 0.00000 0.00000 0.00000 2.12594 A51 2.06721 -0.00000 0.00000 -0.00000 -0.00000 2.06721 A52 2.12494 -0.00000 0.00000 -0.00000 -0.00000 2.12494 A53 2.09104 0.00000 0.00000 0.00000 0.00000 2.09104 A54 1.92546 -0.00000 0.00000 -0.00000 -0.00000 1.92546 A55 2.13947 0.00000 0.00000 0.00000 0.00000 2.13947 A56 2.21823 0.00000 0.00000 0.00000 0.00000 2.21823 A57 1.92144 -0.00002 0.00000 -0.00002 -0.00002 1.92141 A58 2.10989 0.00001 0.00000 0.00001 0.00001 2.10990 A59 2.25182 0.00001 0.00000 0.00002 0.00002 2.25183 A60 2.06681 -0.00000 0.00000 -0.00000 -0.00000 2.06681 A61 2.08225 -0.00000 0.00000 -0.00000 -0.00000 2.08225 A62 2.13413 0.00000 0.00000 0.00000 0.00000 2.13413 A63 2.11852 -0.00004 0.00000 -0.00004 -0.00004 2.11847 A64 2.08481 -0.00006 0.00000 -0.00007 -0.00007 2.08474 A65 2.07986 0.00009 0.00000 0.00011 0.00011 2.07997 A66 2.00136 0.00000 0.00000 0.00000 0.00000 2.00136 A67 2.12466 -0.00000 0.00000 -0.00000 -0.00000 2.12466 A68 2.15715 0.00000 0.00000 0.00000 0.00000 2.15715 A69 2.10629 0.00001 0.00000 0.00001 0.00001 2.10631 A70 2.09968 0.00001 0.00000 0.00002 0.00002 2.09969 A71 2.07714 -0.00002 0.00000 -0.00003 -0.00003 2.07711 A72 2.10535 0.00001 0.00000 0.00001 0.00001 2.10536 A73 2.07628 0.00001 0.00000 0.00001 0.00001 2.07630 A74 2.10155 -0.00002 0.00000 -0.00003 -0.00003 2.10152 A75 2.08715 -0.00009 0.00000 -0.00011 -0.00011 2.08704 A76 2.10297 0.00004 0.00000 0.00005 0.00005 2.10302 A77 2.09305 0.00005 0.00000 0.00006 0.00006 2.09310 A78 2.08784 -0.00009 0.00000 -0.00011 -0.00011 2.08773 A79 2.10325 0.00005 0.00000 0.00005 0.00005 2.10331 A80 2.09209 0.00005 0.00000 0.00006 0.00006 2.09215 A81 2.09985 0.00007 0.00000 0.00009 0.00009 2.09994 A82 2.09103 -0.00004 0.00000 -0.00005 -0.00005 2.09098 A83 2.09230 -0.00003 0.00000 -0.00004 -0.00004 2.09226 A84 3.14138 -0.00000 0.00000 -0.00000 -0.00000 3.14138 A85 3.14154 -0.00000 0.00000 -0.00000 -0.00000 3.14154 D1 0.00633 -0.00000 0.00000 -0.00000 -0.00000 0.00633 D2 -3.13701 -0.00000 0.00000 -0.00000 -0.00000 -3.13701 D3 -0.00627 0.00000 0.00000 0.00000 0.00000 -0.00627 D4 3.12701 -0.00000 0.00000 -0.00000 -0.00000 3.12701 D5 -2.89476 -0.00000 0.00000 -0.00001 -0.00001 -2.89476 D6 -0.81581 -0.00000 0.00000 -0.00000 -0.00000 -0.81581 D7 1.30665 -0.00000 0.00000 -0.00000 -0.00000 1.30665 D8 3.02913 -0.00000 0.00000 -0.00000 -0.00000 3.02913 D9 0.01430 0.00000 0.00000 0.00000 0.00000 0.01430 D10 -1.02101 0.00000 0.00000 0.00000 0.00000 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0.00000 0.02096 D103 0.00794 0.00000 0.00000 0.00000 0.00000 0.00795 D104 -3.12074 0.00000 0.00000 0.00000 0.00000 -3.12073 D105 3.13514 -0.00000 0.00000 -0.00000 -0.00000 3.13514 D106 -0.00375 -0.00000 0.00000 -0.00000 -0.00000 -0.00375 D107 -0.00635 -0.00000 0.00000 -0.00000 -0.00000 -0.00635 D108 3.13794 -0.00000 0.00000 -0.00000 -0.00000 3.13794 D109 -0.00425 0.00000 0.00000 0.00000 0.00000 -0.00425 D110 -3.13943 0.00000 0.00000 0.00000 0.00000 -3.13943 D111 3.12460 -0.00000 0.00000 -0.00000 -0.00000 3.12460 D112 -0.01059 -0.00000 0.00000 -0.00000 -0.00000 -0.01059 D113 0.00110 0.00000 0.00000 0.00000 0.00000 0.00110 D114 -3.13892 0.00000 0.00000 0.00000 0.00000 -3.13891 D115 3.13995 0.00000 0.00000 0.00000 0.00000 3.13995 D116 -0.00006 0.00000 0.00000 0.00000 0.00000 -0.00006 D117 -0.00112 -0.00000 0.00000 -0.00000 -0.00000 -0.00112 D118 -3.13966 -0.00000 0.00000 -0.00000 -0.00000 -3.13966 D119 3.13410 -0.00000 0.00000 -0.00000 -0.00000 3.13410 D120 -0.00444 -0.00000 0.00000 -0.00000 -0.00000 -0.00444 D121 0.00269 0.00000 0.00000 0.00000 0.00000 0.00269 D122 3.14122 0.00000 0.00000 0.00000 0.00000 3.14122 D123 -3.14048 -0.00000 0.00000 -0.00000 -0.00000 -3.14048 D124 -0.00194 0.00000 0.00000 0.00000 0.00000 -0.00194 Item Value Threshold Converged? Maximum Force 0.041058 0.000002 NO RMS Force 0.002547 0.000001 NO Maximum Displacement 0.044420 0.000006 NO RMS Displacement 0.003139 0.000004 NO Predicted change in Energy=-1.965575D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.754826 -1.552120 2.612615 2 9 0 -3.554778 -0.921740 1.741447 3 9 0 -6.939318 -0.985564 -1.488828 4 8 0 -0.783826 0.306048 -1.223375 5 7 0 -2.200937 2.003590 0.785657 6 7 0 1.568700 -1.038799 0.238936 7 7 0 -1.991795 2.742945 -0.323068 8 7 0 -3.826300 3.466167 0.768855 9 7 0 8.686098 0.779426 -1.727911 10 6 0 -1.506146 -0.180181 -0.118274 11 6 0 -0.867510 -1.539451 0.287587 12 6 0 -1.385402 0.832507 1.045882 13 6 0 -2.976241 -0.397431 -0.489823 14 6 0 -0.780526 -2.488971 -0.909918 15 6 0 0.497838 -1.351687 0.898161 16 6 0 -3.934385 -0.762723 0.453763 17 6 0 -3.420770 -0.238575 -1.803014 18 6 0 2.667665 -0.933302 1.067775 19 6 0 -5.270004 -0.966403 0.154380 20 6 0 -4.752727 -0.434024 -2.157170 21 6 0 -3.303747 2.437472 1.414850 22 6 0 2.413465 -1.173857 2.390576 23 6 0 -5.652579 -0.794636 -1.167413 24 6 0 3.972366 -0.574428 0.480610 25 6 0 -2.990237 3.608830 -0.288371 26 6 0 5.155723 -0.657437 1.226397 27 6 0 4.032878 -0.141122 -0.850063 28 6 0 6.372513 -0.307599 0.663164 29 6 0 5.245395 0.209707 -1.424410 30 6 0 6.418745 0.128302 -0.666638 31 6 0 7.679020 0.490242 -1.256685 32 1 0 -1.520543 -1.972820 1.052460 33 1 0 -0.340574 1.141672 1.129102 34 1 0 -1.715353 0.405008 1.992627 35 1 0 -0.119466 -2.068152 -1.668197 36 1 0 -1.769367 -2.646587 -1.346506 37 1 0 -0.381840 -3.454495 -0.591577 38 1 0 -1.022069 1.242564 -1.339835 39 1 0 -2.695020 0.036962 -2.559106 40 1 0 -5.980247 -1.245580 0.922337 41 1 0 -5.095064 -0.311709 -3.177536 42 1 0 -3.672322 1.982877 2.323940 43 1 0 3.092193 -1.142897 3.229911 44 1 0 -3.111661 4.366971 -1.048536 45 1 0 5.132616 -1.009019 2.252133 46 1 0 3.116142 -0.081479 -1.424685 47 1 0 7.286467 -0.374895 1.242349 48 1 0 5.289703 0.547208 -2.453796 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.441734 0.000000 3 F 8.737430 4.679088 0.000000 4 O 4.531563 4.239789 6.295142 0.000000 5 N 4.971659 3.362139 6.046535 2.987651 0.000000 6 N 2.561297 5.340531 8.681842 3.079179 4.874956 7 N 5.883006 4.487211 6.303869 2.864997 1.348947 8 N 7.040552 4.502597 5.882680 4.817880 2.186599 9 N 9.337096 12.836256 15.726602 9.495163 11.240291 10 C 3.801575 2.864501 5.660956 1.406916 2.463469 11 C 2.835118 3.117160 6.350535 2.386603 3.818277 12 C 3.566746 2.875306 6.369939 2.405946 1.450604 13 C 4.987915 2.363932 4.129152 2.416539 2.827163 14 C 3.955153 4.145169 6.366011 2.812543 5.007559 15 C 1.745156 4.161692 7.819403 2.981889 4.307427 16 C 5.222307 1.351857 3.585100 3.725732 3.281385 17 C 6.217619 3.612185 3.610663 2.754281 3.635452 18 C 2.535433 6.258816 9.941483 4.324136 5.692821 19 C 6.533343 2.337259 2.342458 4.862421 4.317238 20 C 7.371169 4.107575 2.352033 4.143894 4.594979 21 C 5.815798 3.384374 5.776322 4.225304 1.341762 22 C 1.715653 6.008732 10.127180 5.047121 5.827918 23 C 7.477783 3.588648 1.339947 4.991933 4.853699 24 C 3.981695 7.639911 11.095610 5.128369 6.696932 25 C 7.005471 4.996492 6.176147 4.080544 2.086463 26 C 4.699996 8.729718 12.400409 6.496763 7.835545 27 C 4.972593 8.055918 11.023166 4.851800 6.792335 28 C 6.075163 10.004548 13.501687 7.426222 8.880351 29 C 6.290217 9.420503 12.243369 6.033342 7.971843 30 C 6.757019 10.313711 13.429615 7.226243 8.940067 31 C 8.190677 11.712417 14.694479 8.464916 10.201712 32 H 2.790766 2.391148 6.065967 3.303849 4.043014 33 H 3.264541 3.868300 7.410946 2.535525 2.078896 34 H 3.211934 2.281850 6.429933 3.349657 2.061076 35 H 4.399549 4.974063 6.907572 2.505208 5.189702 36 H 4.821208 3.962101 5.432095 3.115206 5.133860 37 H 3.895881 4.682455 7.064078 3.834377 5.915791 38 H 5.156499 4.537965 6.324603 0.973336 2.546882 39 H 6.416645 4.489215 4.495011 2.347179 3.911417 40 H 6.950699 2.580448 2.607901 5.832188 4.985877 41 H 8.323803 5.190474 2.589805 4.773588 5.426185 42 H 5.672669 2.964778 5.832847 4.872227 2.128783 43 H 2.451898 6.815179 11.087041 6.079040 6.625103 44 H 7.961746 5.995901 6.595032 4.684066 3.127180 45 H 4.426054 8.702829 12.638313 6.986619 8.062715 46 H 4.902896 7.431797 10.096225 3.924342 6.124088 47 H 6.776859 10.866496 14.498455 8.465997 9.791659 48 H 7.116236 9.898622 12.362424 6.201601 8.290042 6 7 8 9 10 6 N 0.000000 7 N 5.224420 0.000000 8 N 7.048514 2.254053 0.000000 9 N 7.604722 10.947438 13.038885 0.000000 10 C 3.212398 2.970263 4.412024 10.363090 0.000000 11 C 2.487597 4.469433 5.834575 10.035480 1.555697 12 C 3.588825 2.427244 3.601513 10.446620 1.547700 13 C 4.647465 3.295285 4.151416 11.786773 1.531804 14 C 2.990272 5.402269 6.896280 10.048308 2.546318 15 C 1.295848 4.945269 6.475075 8.859205 2.534072 16 C 5.514191 4.082504 4.241990 12.900175 2.561820 17 C 5.450204 3.622385 4.528142 12.149824 2.550988 18 C 1.380517 6.095885 7.849603 6.853527 4.403931 19 C 6.839610 4.973317 4.702078 14.190269 3.854752 20 C 6.787305 4.591276 4.963001 13.500324 3.842112 21 C 6.099834 2.198839 1.322340 12.505297 3.526180 22 C 2.315474 6.489338 7.943202 7.753914 4.758684 23 C 7.360999 5.160305 5.023830 14.435703 4.321013 24 C 2.460012 6.871832 8.787985 5.378639 5.525232 25 C 6.531647 1.322061 1.355390 12.100190 4.072844 26 C 3.739954 8.065386 9.893947 4.822453 6.812960 27 C 2.839704 6.700167 8.797732 4.823950 5.587292 28 C 4.877627 8.957685 10.875121 3.500220 7.918343 29 C 4.224166 7.746430 9.884867 3.500733 6.887766 30 C 5.070023 8.814283 10.870278 2.586726 7.949829 31 C 6.473860 9.973513 12.055344 1.148864 9.279694 32 H 3.328308 4.934836 5.914349 10.930729 2.141117 33 H 3.031860 2.720185 4.205156 9.474944 2.159120 34 H 3.993120 3.302244 3.914640 11.053179 2.200481 35 H 2.747113 5.334945 7.092850 9.254741 2.808839 36 H 4.030049 5.490351 6.787597 11.009078 2.767851 37 H 3.214023 6.408769 7.849244 10.071984 3.494169 38 H 3.795947 2.055560 4.153877 9.726953 1.936684 39 H 5.212064 3.580047 4.910658 11.435559 2.723643 40 H 7.582637 5.776428 5.183011 15.040816 4.715455 41 H 7.523741 5.206648 5.608575 13.900087 4.717702 42 H 6.398912 3.226225 2.154564 13.061253 3.916062 43 H 3.358244 7.319178 8.669822 7.717972 5.769046 44 H 7.265378 2.101871 2.150597 12.349865 4.911177 45 H 4.093330 8.453764 10.123714 5.627301 7.097814 46 H 2.465496 5.939861 8.099068 5.644247 4.804373 47 H 5.842984 9.912497 11.767393 3.480498 8.899396 48 H 4.859227 7.898194 10.099867 3.480853 7.222695 11 12 13 14 15 11 C 0.000000 12 C 2.543503 0.000000 13 C 2.520976 2.530199 0.000000 14 C 1.530742 3.901697 3.061402 0.000000 15 C 1.507392 2.887752 3.860872 2.489333 0.000000 16 C 3.168066 3.064748 1.393497 3.845306 4.493213 17 C 3.547115 3.661440 1.395461 3.582288 4.887827 18 C 3.670637 4.421076 5.879366 4.268653 2.216295 19 C 4.441631 4.372755 2.449506 4.858638 5.828350 20 C 4.721622 4.816900 2.436655 4.642933 6.143744 21 C 4.798113 2.528260 3.430993 6.003418 5.392285 22 C 3.914207 4.501675 6.160232 4.777485 2.434861 23 C 5.056546 5.074946 2.789209 5.164686 6.511876 24 C 4.938919 5.568184 7.018276 5.309333 3.584805 25 C 5.598436 3.473283 4.011347 6.515544 6.179098 26 C 6.159436 6.711098 8.315158 6.569430 4.720765 27 C 5.221434 5.822398 7.023048 5.355822 4.125320 28 C 7.353669 7.850577 9.420013 7.641919 5.971361 29 C 6.584687 7.103358 8.296829 6.622635 5.511043 30 C 7.535347 8.020807 9.411346 7.664125 6.300485 31 C 8.918946 9.358563 10.719637 8.975515 7.720456 32 H 1.095122 2.808588 2.641884 2.159853 2.117422 33 H 2.859061 1.092782 3.454923 4.187210 2.640664 34 H 2.721566 1.089930 2.897638 4.204020 3.030189 35 H 2.159672 4.169249 3.512981 1.090447 2.735066 36 H 2.170105 4.239698 2.692425 1.092364 3.443184 37 H 2.162452 4.697530 4.010849 1.092029 2.723042 38 H 3.226763 2.447816 2.689032 3.763977 3.748184 39 H 3.732095 3.917133 2.133006 3.572877 4.906668 40 H 5.160363 5.044433 3.426019 5.651573 6.478999 41 H 5.602378 5.736557 3.423530 5.338333 6.998101 42 H 4.941710 2.861256 3.750687 6.230389 5.526517 43 H 4.949119 5.359203 7.156678 5.826496 3.494471 44 H 6.458116 4.456343 4.798961 7.242744 7.037127 45 H 6.335796 6.879739 8.581720 6.866882 4.840643 46 H 4.574608 5.215646 6.171784 4.609232 3.723514 47 H 8.291869 8.757724 10.407886 8.612662 6.867173 48 H 7.055536 7.542292 8.548413 6.960576 6.148446 16 17 18 19 20 16 C 0.000000 17 C 2.373093 0.000000 18 C 6.632735 6.767061 0.000000 19 C 1.383834 2.789407 7.990118 0.000000 20 C 2.755848 1.392027 8.106280 2.427812 0.000000 21 C 3.400389 4.186833 6.865883 4.128113 4.806700 22 C 6.649471 7.245636 1.368315 8.004955 8.519604 23 C 2.362503 2.386245 8.616366 1.386724 1.385422 24 C 7.909038 7.745075 1.475058 9.256429 9.116186 25 C 4.533504 4.157165 7.381189 5.130899 4.789932 26 C 9.123492 9.105438 2.508325 10.485251 10.472623 27 C 8.097136 7.514950 2.483839 9.393275 8.887135 28 C 10.319066 10.099266 3.779036 11.672236 11.477858 29 C 9.420272 8.686007 3.763263 10.698105 10.045585 30 C 10.451628 9.911711 4.266825 11.768573 11.284489 31 C 11.805368 11.137099 5.704670 13.106874 12.498539 32 H 2.765756 3.843462 4.315312 3.984707 4.807977 33 H 4.122897 4.471016 3.654967 5.449160 5.722718 34 H 2.942075 4.210645 4.675176 4.230304 5.210608 35 H 4.556365 3.776788 4.067128 5.573480 4.937264 36 H 3.387803 2.955343 5.333981 4.162948 3.801717 37 H 4.578094 4.587463 4.290611 5.535450 5.538861 38 H 3.964815 2.856934 4.913768 5.015693 4.170947 39 H 3.354534 1.083655 6.546302 3.873021 2.148846 40 H 2.153663 3.872018 8.654770 1.082655 3.413033 41 H 3.838870 2.167469 8.869555 3.400132 1.083191 42 H 3.332350 4.693599 7.090662 3.994725 5.204712 43 H 7.564676 8.280508 2.213366 8.911587 9.542847 44 H 5.408100 4.677161 8.122332 5.877953 5.193431 45 H 9.246908 9.497274 2.735767 10.612111 10.839400 46 H 7.328205 6.549735 2.671907 8.579277 7.910747 47 H 11.255211 11.132732 4.655709 12.617390 12.510092 48 H 9.759796 8.770023 4.633406 10.981850 10.094613 21 22 23 24 25 21 C 0.000000 22 C 6.832294 0.000000 23 C 4.757270 8.824067 0.000000 24 C 7.930079 2.537214 9.767499 0.000000 25 C 2.090773 7.697456 5.220277 8.158971 0.000000 26 C 9.009806 3.023572 11.071068 1.401222 9.319454 27 C 8.099694 3.767065 9.712665 1.400752 7.981339 28 C 10.086151 4.405499 12.173375 2.421824 10.193376 29 C 9.279664 4.948555 10.947173 2.421688 8.981663 30 C 10.207434 5.204272 12.116908 2.791913 10.039228 31 C 11.469523 6.617991 13.393671 4.229775 11.157789 32 H 4.770935 4.231466 4.836288 5.696890 5.925593 33 H 3.246713 3.812836 6.102513 4.686896 3.888034 34 H 2.643432 4.438278 5.189100 5.966207 4.134339 35 H 6.320243 4.867149 5.699821 4.857126 6.509482 36 H 5.985571 5.799206 4.305942 6.371789 6.460682 37 H 6.875941 4.680628 5.931874 5.329492 7.535664 38 H 3.771227 5.617646 5.061773 5.617816 3.252457 39 H 4.682448 7.215404 3.372762 7.353075 4.242832 40 H 4.579421 8.521459 2.162816 9.984992 5.828488 41 H 5.644185 9.387501 2.141177 9.781070 5.305487 42 H 1.081179 6.856107 4.881141 8.269155 3.151687 43 H 7.551261 1.079868 9.794324 2.942196 8.482522 44 H 3.134986 8.547238 5.754354 8.771496 1.080450 45 H 9.151588 2.727659 11.316346 2.161792 9.682945 46 H 7.458086 4.030292 8.801435 2.146221 7.224780 47 H 10.958640 5.069804 13.168221 3.406365 11.127614 48 H 9.611811 5.890904 11.099048 3.406491 9.089554 26 27 28 29 30 26 C 0.000000 27 C 2.416412 0.000000 28 C 1.385711 2.791319 0.000000 29 C 2.790476 1.386779 2.428161 0.000000 30 C 2.407527 2.408028 1.400185 1.399141 0.000000 31 C 3.721543 3.722676 2.455469 2.455475 1.437862 32 H 6.806836 6.149406 8.076190 7.528362 8.390608 33 H 5.784077 4.968877 6.883533 6.212249 7.066824 34 H 6.994825 6.435938 8.227323 7.756694 8.562231 35 H 6.180325 4.650242 7.119030 5.833508 6.969630 36 H 7.650714 6.339547 8.706311 7.574389 8.672221 37 H 6.464764 5.525848 7.556363 6.766518 7.687004 38 H 6.954183 5.263739 7.816319 6.352563 7.553839 39 H 8.743363 6.943857 9.629221 8.022940 9.308625 40 H 11.155635 10.228582 12.391031 11.560282 12.575667 41 H 11.162114 9.421547 12.093647 10.500972 11.792626 42 H 9.279560 8.599754 10.435668 9.834630 10.687031 43 H 2.916830 4.305186 4.248107 5.303633 5.278730 44 H 9.938291 8.450250 10.711259 9.341548 10.437471 45 H 1.084564 3.403864 2.134048 3.874917 3.386274 46 H 3.394091 1.083583 3.874815 2.149072 3.394972 47 H 2.149454 3.875394 1.084111 3.408715 2.156473 48 H 3.874653 2.150666 3.408608 1.084207 2.155030 31 32 33 34 35 31 C 0.000000 32 H 9.799529 0.000000 33 H 8.392272 3.331405 0.000000 34 H 9.940801 2.564358 1.782797 0.000000 35 H 8.217731 3.061712 4.263419 4.697340 0.000000 36 H 9.955891 2.504179 4.745628 4.523821 1.777708 37 H 8.998932 2.488948 4.907870 4.832404 1.774796 38 H 8.733948 4.038595 2.563253 3.505345 3.447224 39 H 10.465298 4.296747 4.512946 4.670490 3.443646 40 H 13.940472 4.520483 6.127612 4.696731 6.460359 41 H 12.942566 5.781813 6.577585 6.218257 5.488148 42 H 11.995907 4.679140 3.638105 2.535580 6.706025 43 H 6.620851 5.167920 4.627801 5.199940 5.929782 44 H 11.467831 6.865770 4.777404 5.186087 7.123764 45 H 4.587348 6.828810 5.986859 6.997249 6.638910 46 H 4.601624 5.586794 4.468424 5.937847 3.804645 47 H 2.673524 8.952812 7.777181 9.066638 8.135493 48 H 2.673042 8.063735 6.700042 8.298295 6.059404 36 37 38 39 40 36 H 0.000000 37 H 1.774222 0.000000 38 H 3.960302 4.799182 0.000000 39 H 3.086854 4.627337 2.395593 0.000000 40 H 4.984172 6.205916 5.990978 4.955611 0.000000 41 H 4.456970 6.227260 4.730983 2.502846 4.297049 42 H 6.206878 6.992319 4.582046 5.346572 4.208793 43 H 6.843935 5.658283 6.595465 8.270225 9.361870 44 H 7.147065 8.296750 3.770036 4.604822 6.604079 45 H 7.954194 6.669053 7.473420 9.247377 11.194643 46 H 5.518522 4.930231 4.345696 5.922039 9.466146 47 H 9.688699 8.464641 8.849611 10.688815 13.299105 48 H 7.826678 7.186646 6.446929 8.001703 11.900594 41 42 43 44 45 41 H 0.000000 42 H 6.128259 0.000000 43 H 10.429642 7.506658 0.000000 44 H 5.509680 4.167954 9.335500 0.000000 45 H 11.600560 9.299652 2.266561 10.380934 0.000000 46 H 8.399369 8.024774 4.774143 7.662619 4.294821 47 H 13.146926 11.261615 4.704483 11.655664 2.461880 48 H 10.445330 10.256988 6.323767 9.335323 4.959061 46 47 48 46 H 0.000000 47 H 4.958908 0.000000 48 H 2.485696 4.301026 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2894279 0.0617803 0.0598764 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3108.2873662165 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : TetraHydroFuran, Eps= 7.425700 Eps(inf)= 1.974025 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-44069.chk" B after Tr= -0.000429 -0.000143 0.000224 Rot= 1.000000 0.000005 0.000012 0.000010 Ang= 0.00 deg. ExpMin= 1.17D-01 ExpMax= 2.19D+04 ExpMxC= 3.30D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 1009 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 1009 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= 41359107. Iteration 1 A*A^-1 deviation from unit magnitude is 3.22D-15 for 2585. Iteration 1 A*A^-1 deviation from orthogonality is 2.55D-15 for 3250 568. Iteration 1 A^-1*A deviation from unit magnitude is 3.22D-15 for 2585. Iteration 1 A^-1*A deviation from orthogonality is 2.00D-15 for 493 438. EnCoef did 1 forward-backward iterations Error on total polarization charges = 0.00945 SCF Done: E(RM062X) = -1794.87981438 A.U. after 10 cycles NFock= 10 Conv=0.79D-08 -V/T= 2.0070 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000019644 -0.000012835 -0.000005933 2 9 -0.000000179 -0.000003112 -0.000000658 3 9 -0.000001933 0.000001126 -0.000000171 4 8 0.000001292 0.000003692 0.000000407 5 7 0.000006960 0.000007868 0.000012672 6 7 -0.000001544 -0.000004016 0.000004239 7 7 -0.000002773 -0.000001078 0.000003349 8 7 -0.000001462 -0.000000348 0.000003581 9 7 0.020416943 0.005865261 -0.009555287 10 6 0.000003103 -0.000003612 -0.000003333 11 6 0.000002779 -0.000001400 -0.000001649 12 6 0.000001532 -0.000007245 -0.000001617 13 6 -0.000002208 0.000010296 0.000004609 14 6 0.000002798 0.000000972 -0.000001210 15 6 -0.000013276 -0.000009838 0.000017004 16 6 0.000000076 0.000002595 0.000000779 17 6 0.000000881 -0.000005300 -0.000000367 18 6 -0.000005883 -0.000009124 0.000021893 19 6 -0.000000359 -0.000000611 -0.000000195 20 6 -0.000000952 0.000001895 0.000000626 21 6 -0.000002544 -0.000006800 -0.000001309 22 6 0.000004424 0.000012313 -0.000015775 23 6 0.000001379 0.000000816 0.000000382 24 6 0.000056431 0.000016590 -0.000028164 25 6 -0.000001309 -0.000000271 0.000004627 26 6 -0.000093549 -0.000023217 -0.000001600 27 6 -0.000059758 -0.000017842 0.000067907 28 6 0.000007046 0.000079020 -0.000239184 29 6 0.000211587 -0.000013446 0.000138539 30 6 -0.000510721 -0.000144659 0.000234040 31 6 -0.019979178 -0.005734807 0.009348831 32 1 -0.000007990 0.000001293 -0.000007190 33 1 -0.000000548 -0.000000155 -0.000000609 34 1 0.000004394 -0.000003581 0.000001335 35 1 -0.000001906 0.000002937 -0.000003025 36 1 -0.000000969 -0.000001064 -0.000002202 37 1 0.000002334 0.000001389 -0.000003920 38 1 -0.000004266 -0.000001066 -0.000001262 39 1 -0.000000328 0.000003499 0.000001012 40 1 0.000000154 -0.000001327 -0.000000213 41 1 -0.000000638 0.000002965 0.000000574 42 1 0.000001670 -0.000001616 0.000004227 43 1 0.000000125 -0.000002263 -0.000004735 44 1 -0.000000502 0.000001098 0.000005833 45 1 -0.000010224 -0.000007785 0.000003316 46 1 -0.000007795 -0.000001206 0.000004992 47 1 0.000005891 -0.000001243 0.000001072 48 1 0.000000637 0.000005245 -0.000006239 ------------------------------------------------------------------- Cartesian Forces: Max 0.020416943 RMS 0.002716337 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.023292260 RMS 0.001444999 Search for a local minimum. Step number 220 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 63 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Use linear search instead of GDIIS. Skip linear search -- no minimum in search direction. Steepest descent instead of Quadratic search. Steepest descent step scaled to max of 0.05000. Iteration 1 RMS(Cart)= 0.00313736 RMS(Int)= 0.00000013 Iteration 2 RMS(Cart)= 0.00000037 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29787 -0.00001 0.00000 -0.00002 -0.00002 3.29784 R2 3.24212 0.00002 0.00000 0.00005 0.00005 3.24216 R3 2.55464 -0.00000 0.00000 -0.00000 -0.00000 2.55464 R4 2.53213 0.00000 0.00000 0.00000 0.00000 2.53214 R5 2.65869 0.00000 0.00000 0.00000 0.00000 2.65869 R6 1.83934 -0.00000 0.00000 -0.00000 -0.00000 1.83934 R7 2.54914 -0.00000 0.00000 -0.00000 -0.00000 2.54914 R8 2.74124 0.00000 0.00000 0.00001 0.00001 2.74125 R9 2.53556 -0.00000 0.00000 -0.00000 -0.00000 2.53556 R10 2.44880 0.00001 0.00000 0.00003 0.00003 2.44883 R11 2.60880 0.00001 0.00000 0.00002 0.00002 2.60882 R12 2.49833 0.00000 0.00000 0.00000 0.00000 2.49833 R13 2.49886 0.00000 0.00000 0.00000 0.00000 2.49886 R14 2.56132 -0.00000 0.00000 -0.00000 -0.00000 2.56131 R15 2.17104 0.02329 0.00000 0.05000 0.05000 2.22104 R16 2.93984 0.00000 0.00000 0.00000 0.00000 2.93984 R17 2.92473 -0.00000 0.00000 -0.00000 -0.00000 2.92473 R18 2.89469 0.00000 0.00000 0.00000 0.00000 2.89469 R19 2.89268 -0.00000 0.00000 -0.00000 -0.00000 2.89268 R20 2.84856 0.00000 0.00000 0.00001 0.00001 2.84856 R21 2.06948 0.00000 0.00000 0.00000 0.00000 2.06948 R22 2.06506 -0.00000 0.00000 -0.00000 -0.00000 2.06506 R23 2.05967 -0.00000 0.00000 -0.00000 -0.00000 2.05967 R24 2.63333 0.00000 0.00000 0.00000 0.00000 2.63333 R25 2.63704 -0.00000 0.00000 -0.00000 -0.00000 2.63704 R26 2.06065 -0.00000 0.00000 -0.00000 -0.00000 2.06065 R27 2.06427 0.00000 0.00000 0.00000 0.00000 2.06427 R28 2.06364 0.00000 0.00000 0.00000 0.00000 2.06364 R29 2.61507 0.00000 0.00000 0.00000 0.00000 2.61507 R30 2.63055 0.00000 0.00000 0.00000 0.00000 2.63055 R31 2.04781 0.00000 0.00000 0.00000 0.00000 2.04781 R32 2.58574 -0.00001 0.00000 -0.00002 -0.00002 2.58573 R33 2.78746 0.00004 0.00000 0.00009 0.00009 2.78755 R34 2.62053 -0.00000 0.00000 -0.00000 -0.00000 2.62053 R35 2.04592 0.00000 0.00000 0.00000 0.00000 2.04592 R36 2.61807 -0.00000 0.00000 -0.00000 -0.00000 2.61807 R37 2.04693 0.00000 0.00000 0.00000 0.00000 2.04693 R38 2.04313 -0.00000 0.00000 -0.00000 -0.00000 2.04313 R39 2.04065 -0.00000 0.00000 -0.00001 -0.00001 2.04065 R40 2.64793 -0.00007 0.00000 -0.00015 -0.00015 2.64777 R41 2.64704 -0.00007 0.00000 -0.00015 -0.00015 2.64689 R42 2.04175 0.00000 0.00000 0.00000 0.00000 2.04175 R43 2.61861 0.00009 0.00000 0.00019 0.00019 2.61880 R44 2.04953 0.00001 0.00000 0.00002 0.00002 2.04954 R45 2.62063 0.00009 0.00000 0.00019 0.00019 2.62082 R46 2.04767 0.00000 0.00000 0.00001 0.00001 2.04768 R47 2.64597 -0.00017 0.00000 -0.00037 -0.00037 2.64560 R48 2.04867 0.00001 0.00000 0.00001 0.00001 2.04869 R49 2.64399 -0.00018 0.00000 -0.00038 -0.00038 2.64362 R50 2.04885 0.00001 0.00000 0.00001 0.00001 2.04887 R51 2.71717 0.00050 0.00000 0.00107 0.00107 2.71824 A1 1.56070 -0.00000 0.00000 -0.00001 -0.00001 1.56069 A2 1.87637 -0.00000 0.00000 -0.00000 -0.00000 1.87637 A3 2.09759 0.00000 0.00000 0.00000 0.00000 2.09759 A4 1.91306 -0.00000 0.00000 -0.00000 -0.00000 1.91305 A5 2.26402 -0.00000 0.00000 -0.00000 -0.00000 2.26401 A6 1.95074 0.00001 0.00000 0.00003 0.00003 1.95076 A7 1.79294 0.00000 0.00000 0.00000 0.00000 1.79294 A8 1.79177 -0.00000 0.00000 -0.00000 -0.00000 1.79177 A9 1.87143 0.00000 0.00000 0.00000 0.00000 1.87143 A10 1.90143 0.00000 0.00000 0.00000 0.00000 1.90143 A11 1.92967 -0.00000 0.00000 -0.00000 -0.00000 1.92966 A12 1.92137 -0.00000 0.00000 -0.00000 -0.00000 1.92137 A13 1.91064 0.00000 0.00000 0.00000 0.00000 1.91064 A14 1.92849 0.00000 0.00000 0.00000 0.00000 1.92850 A15 1.94037 -0.00000 0.00000 -0.00000 -0.00000 1.94036 A16 1.94837 0.00000 0.00000 0.00000 0.00000 1.94838 A17 1.85790 -0.00000 0.00000 -0.00000 -0.00000 1.85790 A18 1.92055 0.00000 0.00000 0.00000 0.00000 1.92056 A19 1.91219 -0.00000 0.00000 -0.00000 -0.00000 1.91219 A20 1.88232 -0.00000 0.00000 -0.00000 -0.00000 1.88232 A21 1.92777 0.00000 0.00000 0.00000 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Maximum Force 0.023292 0.000002 NO RMS Force 0.001445 0.000001 NO Maximum Displacement 0.044400 0.000006 NO RMS Displacement 0.003137 0.000004 NO Predicted change in Energy=-7.323714D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.754031 -1.552314 2.612907 2 9 0 -3.555485 -0.921693 1.741476 3 9 0 -6.939828 -0.985399 -1.489010 4 8 0 -0.784286 0.305901 -1.223206 5 7 0 -2.201423 2.003542 0.785735 6 7 0 1.568107 -1.039029 0.239296 7 7 0 -1.992193 2.742876 -0.322988 8 7 0 -3.826719 3.466194 0.768834 9 7 0 8.709594 0.785711 -1.738138 10 6 0 -1.506692 -0.180277 -0.118137 11 6 0 -0.868149 -1.539574 0.287781 12 6 0 -1.385958 0.832417 1.046013 13 6 0 -2.976777 -0.397456 -0.489769 14 6 0 -0.781134 -2.489110 -0.909708 15 6 0 0.497169 -1.351872 0.898449 16 6 0 -3.935000 -0.762680 0.453764 17 6 0 -3.421217 -0.238603 -1.802990 18 6 0 2.667046 -0.933573 1.068195 19 6 0 -5.270613 -0.966294 0.154302 20 6 0 -4.753164 -0.433989 -2.157226 21 6 0 -3.304244 2.437482 1.414867 22 6 0 2.412723 -1.174117 2.390966 23 6 0 -5.653097 -0.794533 -1.167518 24 6 0 3.971850 -0.574745 0.481107 25 6 0 -2.990597 3.608807 -0.288351 26 6 0 5.155116 -0.657813 1.226881 27 6 0 4.032565 -0.141424 -0.849471 28 6 0 6.372014 -0.307986 0.663630 29 6 0 5.245280 0.209353 -1.423672 30 6 0 6.418431 0.127892 -0.665966 31 6 0 7.679269 0.489916 -1.256141 32 1 0 -1.521255 -1.972903 1.052616 33 1 0 -0.341119 1.141529 1.129283 34 1 0 -1.715978 0.404946 1.992745 35 1 0 -0.120005 -2.068330 -1.667949 36 1 0 -1.769954 -2.646685 -1.346361 37 1 0 -0.382515 -3.454650 -0.591330 38 1 0 -1.022479 1.242425 -1.339695 39 1 0 -2.695406 0.036881 -2.559043 40 1 0 -5.980918 -1.245419 0.922220 41 1 0 -5.095430 -0.311676 -3.177616 42 1 0 -3.672884 1.982914 2.323943 43 1 0 3.091392 -1.143187 3.230346 44 1 0 -3.111948 4.366945 -1.048530 45 1 0 5.131947 -1.009421 2.252616 46 1 0 3.115898 -0.081699 -1.424201 47 1 0 7.285932 -0.375347 1.242877 48 1 0 5.289704 0.546881 -2.453052 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.441734 0.000000 3 F 8.737424 4.679089 0.000000 4 O 4.531572 4.239796 6.295141 0.000000 5 N 4.971657 3.362131 6.046547 2.987658 0.000000 6 N 2.561291 5.340553 8.681870 3.079205 4.874955 7 N 5.883017 4.487199 6.303866 2.865009 1.348947 8 N 7.040547 4.502572 5.882686 4.817891 2.186602 9 N 9.364238 12.862935 15.751295 9.519933 11.265138 10 C 3.801573 2.864509 5.660961 1.406917 2.463474 11 C 2.835109 3.117175 6.350542 2.386607 3.818278 12 C 3.566743 2.875312 6.369951 2.405947 1.450607 13 C 4.987908 2.363933 4.129156 2.416538 2.827168 14 C 3.955140 4.145190 6.366023 2.812540 5.007561 15 C 1.745143 4.161701 7.819411 2.981905 4.307424 16 C 5.222301 1.351857 3.585104 3.725734 3.281384 17 C 6.217611 3.612184 3.610666 2.754277 3.635466 18 C 2.535469 6.258861 9.941530 4.324177 5.692839 19 C 6.533337 2.337258 2.342460 4.862421 4.317240 20 C 7.371161 4.107574 2.352034 4.143890 4.594993 21 C 5.815786 3.384354 5.776339 4.225310 1.341762 22 C 1.715678 6.008749 10.127193 5.047134 5.827918 23 C 7.477776 3.588647 1.339949 4.991931 4.853708 24 C 3.981781 7.640005 11.095707 5.128455 6.696989 25 C 7.005477 4.996471 6.176143 4.080557 2.086464 26 C 4.700080 8.729777 12.400445 6.496781 7.835565 27 C 4.972672 8.056074 11.023371 4.851993 6.792450 28 C 6.075341 10.004680 13.501774 7.426281 8.880422 29 C 6.290371 9.420769 12.243715 6.033670 7.972075 30 C 6.757184 10.313894 13.429814 7.226433 8.940211 31 C 8.191408 11.713157 14.695196 8.465620 10.202372 32 H 2.790758 2.391163 6.065967 3.303852 4.043014 33 H 3.264550 3.868309 7.410954 2.535522 2.078899 34 H 3.211917 2.281861 6.429952 3.349657 2.061077 35 H 4.399538 4.974080 6.907586 2.505203 5.189702 36 H 4.821198 3.962127 5.432110 3.115200 5.133869 37 H 3.895864 4.682477 7.064091 3.834375 5.915792 38 H 5.156512 4.537966 6.324596 0.973335 2.546892 39 H 6.416636 4.489215 4.495013 2.347171 3.911434 40 H 6.950694 2.580446 2.607902 5.832189 4.985876 41 H 8.323794 5.190473 2.589806 4.773582 5.426202 42 H 5.672646 2.964758 5.832874 4.872231 2.128781 43 H 2.451913 6.815187 11.087047 6.079052 6.625097 44 H 7.961756 5.995878 6.595019 4.684079 3.127181 45 H 4.426138 8.702899 12.638359 6.986646 8.062754 46 H 4.902996 7.431989 10.096460 3.924548 6.124210 47 H 6.777018 10.866620 14.498539 8.466055 9.791731 48 H 7.116382 9.898896 12.362796 6.201931 8.290270 6 7 8 9 10 6 N 0.000000 7 N 5.224433 0.000000 8 N 7.048517 2.254053 0.000000 9 N 7.631563 10.970934 13.062506 0.000000 10 C 3.212414 2.970269 4.412029 10.388938 0.000000 11 C 2.487617 4.469439 5.834575 10.062031 1.555698 12 C 3.588816 2.427249 3.601517 10.472528 1.547699 13 C 4.647486 3.295285 4.151419 11.812264 1.531805 14 C 2.990297 5.402275 6.896285 10.073959 2.546317 15 C 1.295863 4.945279 6.475073 8.886213 2.534076 16 C 5.514214 4.082494 4.241977 12.926241 2.561824 17 C 5.450227 3.622393 4.528161 12.174153 2.550988 18 C 1.380529 6.095915 7.849621 6.880685 4.403967 19 C 6.839635 4.973307 4.702067 14.216084 3.854756 20 C 6.787330 4.591281 4.963019 13.524391 3.842113 21 C 6.099827 2.198836 1.322342 12.530047 3.526181 22 C 2.315450 6.489350 7.943201 7.780810 4.758690 23 C 7.361025 5.160301 5.023835 14.460625 4.321016 24 C 2.460084 6.871898 8.788041 5.405747 5.525317 25 C 6.531659 1.322062 1.355389 12.122963 4.072850 26 C 3.739957 8.065408 9.893968 4.848651 6.812987 27 C 2.839835 6.700305 8.797851 4.850145 5.587462 28 C 4.877705 8.957742 10.875186 3.525471 7.918427 29 C 4.224396 7.746694 9.885104 3.525982 6.888059 30 C 5.070192 8.814441 10.870419 2.613753 7.950010 31 C 6.474590 9.974156 12.055975 1.175323 9.280415 32 H 3.328328 4.934839 5.914345 10.957579 2.141117 33 H 3.031840 2.720192 4.205163 9.500743 2.159118 34 H 3.993102 3.302246 3.914643 11.079577 2.200480 35 H 2.747137 5.334951 7.092856 9.279671 2.808836 36 H 4.030077 5.490359 6.787608 11.034299 2.767852 37 H 3.214046 6.408775 7.849247 10.097637 3.494167 38 H 3.795969 2.055575 4.153891 9.750928 1.936684 39 H 5.212084 3.580064 4.910685 11.458999 2.723640 40 H 7.582662 5.776414 5.182991 15.066988 4.715460 41 H 7.523766 5.206656 5.608601 13.923184 4.717703 42 H 6.398896 3.226222 2.154565 13.086618 3.916062 43 H 3.358218 7.319188 8.669816 7.744073 5.769048 44 H 7.265395 2.101872 2.150596 12.371324 4.911182 45 H 4.093323 8.453806 10.123757 5.652271 7.097851 46 H 2.465636 5.939991 8.099191 5.669249 4.804567 47 H 5.843045 9.912561 11.767463 3.501617 8.899475 48 H 4.859437 7.898455 10.100105 3.501969 7.222990 11 12 13 14 15 11 C 0.000000 12 C 2.543499 0.000000 13 C 2.520978 2.530202 0.000000 14 C 1.530742 3.901692 3.061408 0.000000 15 C 1.507395 2.887743 3.860876 2.489337 0.000000 16 C 3.168074 3.064753 1.393497 3.845321 4.493219 17 C 3.547113 3.661446 1.395460 3.582286 4.887831 18 C 3.670679 4.421092 5.879406 4.268693 2.216338 19 C 4.441639 4.372763 2.449507 4.858653 5.828356 20 C 4.721622 4.816908 2.436657 4.642935 6.143749 21 C 4.798109 2.528261 3.430997 6.003419 5.392274 22 C 3.914213 4.501673 6.160240 4.777486 2.434862 23 C 5.056551 5.074954 2.789211 5.164696 6.511883 24 C 4.939014 5.568243 7.018366 5.309427 3.584900 25 C 5.598441 3.473289 4.011347 6.515551 6.179105 26 C 6.159475 6.711121 8.315188 6.569453 4.720811 27 C 5.221606 5.822510 7.023234 5.356020 4.125462 28 C 7.353777 7.850661 9.420097 7.642003 5.971486 29 C 6.584970 7.103582 8.297145 6.622954 5.511282 30 C 7.535537 8.020955 9.411534 7.664322 6.300670 31 C 8.919691 9.359251 10.720359 8.976248 7.721205 32 H 1.095123 2.808589 2.641880 2.159853 2.117424 33 H 2.859056 1.092782 3.454924 4.187199 2.640655 34 H 2.721557 1.089930 2.897644 4.204014 3.030167 35 H 2.159672 4.169240 3.512987 1.090447 2.735071 36 H 2.170108 4.239700 2.692434 1.092365 3.443190 37 H 2.162451 4.697525 4.010854 1.092030 2.723043 38 H 3.226765 2.447820 2.689026 3.763972 3.748198 39 H 3.732088 3.917137 2.133005 3.572866 4.906670 40 H 5.160373 5.044441 3.426020 5.651591 6.479005 41 H 5.602376 5.736565 3.423532 5.338331 6.998105 42 H 4.941701 2.861254 3.750693 6.230387 5.526497 43 H 4.949119 5.359197 7.156679 5.826493 3.494466 44 H 6.458122 4.456348 4.798958 7.242752 7.037139 45 H 6.335834 6.879778 8.581759 6.866899 4.840683 46 H 4.574813 5.215772 6.171998 4.609468 3.723679 47 H 8.291965 8.757804 10.407966 8.612733 6.867280 48 H 7.055821 7.542510 8.548741 6.960907 6.148675 16 17 18 19 20 16 C 0.000000 17 C 2.373093 0.000000 18 C 6.632778 6.767100 0.000000 19 C 1.383835 2.789407 7.990163 0.000000 20 C 2.755848 1.392027 8.106321 2.427811 0.000000 21 C 3.400383 4.186850 6.865893 4.128113 4.806720 22 C 6.649483 7.245641 1.368307 8.004968 8.519611 23 C 2.362505 2.386246 8.616410 1.386724 1.385422 24 C 7.909131 7.745162 1.475108 9.256524 9.116276 25 C 4.533490 4.157178 7.381217 5.130883 4.789941 26 C 9.123536 9.105457 2.508329 10.485295 10.472644 27 C 8.097313 7.515153 2.483865 9.393460 8.887342 28 C 10.319173 10.099327 3.779130 11.672341 11.477922 29 C 9.420571 8.686353 3.763373 10.698418 10.045938 30 C 10.451815 9.911903 4.266956 11.768765 11.284684 31 C 11.806101 11.137800 5.705370 13.107607 12.499238 32 H 2.765760 3.843453 4.315358 3.984710 4.807970 33 H 4.122901 4.471017 3.654974 5.449166 5.722721 34 H 2.942086 4.210653 4.675182 4.230319 5.210621 35 H 4.556378 3.776790 4.067162 5.573495 4.937269 36 H 3.387824 2.955340 5.334023 4.162969 3.801719 37 H 4.578108 4.587460 4.290649 5.535466 5.538862 38 H 3.964810 2.856927 4.913807 5.015686 4.170938 39 H 3.354534 1.083655 6.546337 3.873021 2.148847 40 H 2.153664 3.872017 8.654816 1.082655 3.413032 41 H 3.838870 2.167470 8.869594 3.400131 1.083191 42 H 3.332350 4.693618 7.090663 3.994735 5.204738 43 H 7.564680 8.280509 2.213347 8.911592 9.542849 44 H 5.408083 4.677172 8.122364 5.877932 5.193435 45 H 9.246961 9.497301 2.735753 10.612165 10.839430 46 H 7.328415 6.549961 2.671928 8.579496 7.910978 47 H 11.255312 11.132792 4.655775 12.617490 12.510155 48 H 9.760107 8.770389 4.633493 10.982180 10.094990 21 22 23 24 25 21 C 0.000000 22 C 6.832285 0.000000 23 C 4.757283 8.824077 0.000000 24 C 7.930130 2.537260 9.767593 0.000000 25 C 2.090772 7.697465 5.220273 8.159035 0.000000 26 C 9.009825 3.023637 11.071102 1.401141 9.319475 27 C 8.099799 3.767065 9.712865 1.400675 7.981472 28 C 10.086224 4.405662 12.173460 2.421830 10.193431 29 C 9.279883 4.948620 10.947512 2.421697 8.981922 30 C 10.207569 5.204398 12.117104 2.791994 10.039381 31 C 11.470173 6.618679 13.394389 4.230424 11.158412 32 H 4.770929 4.231480 4.836286 5.696988 5.925592 33 H 3.246715 3.812835 6.102519 4.686943 3.888043 34 H 2.643432 4.438265 5.189115 5.966258 4.134342 35 H 6.320242 4.867146 5.699833 4.857212 6.509491 36 H 5.985580 5.799211 4.305955 6.371883 6.460691 37 H 6.875939 4.680627 5.931884 5.329584 7.535669 38 H 3.771235 5.617661 5.061765 5.617896 3.252472 39 H 4.682470 7.215406 3.372762 7.353156 4.242857 40 H 4.579415 8.521473 2.162816 9.985088 5.828465 41 H 5.644211 9.387506 2.141176 9.781157 5.305503 42 H 1.081179 6.856088 4.881164 8.269197 3.151686 43 H 7.551246 1.079865 9.794328 2.942219 8.482527 44 H 3.134985 8.547251 5.754342 8.771562 1.080450 45 H 9.151627 2.727718 11.316390 2.161715 9.682989 46 H 7.458204 4.030302 8.801664 2.146147 7.224907 47 H 10.958714 5.069942 13.168303 3.406346 11.127678 48 H 9.612029 5.890956 11.099409 3.406474 9.089814 26 27 28 29 30 26 C 0.000000 27 C 2.416198 0.000000 28 C 1.385811 2.791100 0.000000 29 C 2.790258 1.386877 2.427756 0.000000 30 C 2.407523 2.408020 1.399989 1.398941 0.000000 31 C 3.722100 3.723227 2.455827 2.455827 1.438430 32 H 6.806891 6.149567 8.076321 7.528628 8.390797 33 H 5.784095 4.968959 6.883610 6.212438 7.066958 34 H 6.994851 6.436029 8.227420 7.756886 8.562366 35 H 6.180331 4.650453 7.119085 5.833849 6.969828 36 H 7.650737 6.339753 8.706390 7.574724 8.672420 37 H 6.464792 5.526032 7.556459 6.766815 7.687199 38 H 6.954200 5.263918 7.816369 6.352881 7.554021 39 H 8.743369 6.944064 9.629261 8.023298 9.308815 40 H 11.155687 10.228760 12.391149 11.560584 12.575856 41 H 11.162128 9.421759 12.093695 10.501337 11.792820 42 H 9.279578 8.599844 10.435748 9.834826 10.687156 43 H 2.916919 4.305142 4.248302 5.303630 5.278833 44 H 9.938312 8.450390 10.711304 9.341819 10.437627 45 H 1.084572 3.403675 2.134163 3.874706 3.386243 46 H 3.393899 1.083586 3.874601 2.149181 3.394933 47 H 2.149517 3.875182 1.084118 3.408317 2.156268 48 H 3.874442 2.150728 3.408210 1.084214 2.154820 31 32 33 34 35 31 C 0.000000 32 H 9.800280 0.000000 33 H 8.392942 3.331409 0.000000 34 H 9.941487 2.564356 1.782796 0.000000 35 H 8.218448 3.061712 4.263401 4.697329 0.000000 36 H 9.956617 2.504181 4.745624 4.523825 1.777708 37 H 8.999663 2.488948 4.907859 4.832396 1.774796 38 H 8.734626 4.038596 2.563256 3.505348 3.447217 39 H 10.465978 4.296735 4.512943 4.670495 3.443639 40 H 13.941211 4.520490 6.127620 4.696747 6.460376 41 H 12.943244 5.781804 6.577588 6.218270 5.488150 42 H 11.996559 4.679130 3.638104 2.535578 6.706021 43 H 6.621496 5.167926 4.627800 5.199921 5.929777 44 H 11.468428 6.865770 4.777413 5.186090 7.123775 45 H 4.587835 6.828866 5.986896 6.997289 6.638909 46 H 4.602102 5.586991 4.468505 5.937961 3.804890 47 H 2.673665 8.952929 7.777258 9.066728 8.135539 48 H 2.673175 8.064005 6.700216 8.298484 6.059758 36 37 38 39 40 36 H 0.000000 37 H 1.774223 0.000000 38 H 3.960295 4.799178 0.000000 39 H 3.086840 4.627326 2.395585 0.000000 40 H 4.984197 6.205937 5.990971 4.955610 0.000000 41 H 4.456967 6.227257 4.730974 2.502847 4.297048 42 H 6.206888 6.992313 4.582053 5.346593 4.208798 43 H 6.843935 5.658277 6.595480 8.270225 9.361875 44 H 7.147073 8.296758 3.770051 4.604847 6.604050 45 H 7.954214 6.669068 7.473451 9.247392 11.194705 46 H 5.518765 4.930453 4.345873 5.922262 9.466362 47 H 9.688767 8.464721 8.849665 10.688856 13.299217 48 H 7.827030 7.186955 6.447248 8.002082 11.900912 41 42 43 44 45 41 H 0.000000 42 H 6.128290 0.000000 43 H 10.429643 7.506631 0.000000 44 H 5.509692 4.167953 9.335512 0.000000 45 H 11.600583 9.299689 2.266653 10.380978 0.000000 46 H 8.399600 8.024885 4.774114 7.662744 4.294660 47 H 13.146975 11.261694 4.704655 11.655720 2.461965 48 H 10.445723 10.257186 6.323758 9.335595 4.958857 46 47 48 46 H 0.000000 47 H 4.958701 0.000000 48 H 2.485775 4.300619 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2892822 0.0617331 0.0598288 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3107.4113115288 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : TetraHydroFuran, Eps= 7.425700 Eps(inf)= 1.974025 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-44069.chk" B after Tr= 0.000428 0.000145 -0.000221 Rot= 1.000000 -0.000005 -0.000012 -0.000010 Ang= -0.00 deg. ExpMin= 1.17D-01 ExpMax= 2.19D+04 ExpMxC= 3.30D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 1009 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 1009 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= 41359107. Iteration 1 A*A^-1 deviation from unit magnitude is 4.00D-15 for 824. Iteration 1 A*A^-1 deviation from orthogonality is 3.03D-15 for 2307 2045. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 3305. Iteration 1 A^-1*A deviation from orthogonality is 3.03D-15 for 3356 2813. Error on total polarization charges = 0.00946 SCF Done: E(RM062X) = -1794.87932466 A.U. after 10 cycles NFock= 10 Conv=0.84D-08 -V/T= 2.0070 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000038742 0.000000600 0.000002579 2 9 0.000002087 -0.000003283 -0.000000189 3 9 0.000002767 0.000001705 0.000001078 4 8 0.000004633 -0.000002059 0.000005304 5 7 0.000009285 0.000004809 0.000013614 6 7 0.000003278 0.000006825 -0.000011958 7 7 -0.000000679 -0.000001500 0.000000456 8 7 0.000000772 -0.000004229 0.000005849 9 7 -0.035992261 -0.010329683 0.016838786 10 6 0.000001505 0.000003342 -0.000005404 11 6 -0.000000968 -0.000002111 -0.000004025 12 6 -0.000001769 -0.000003472 -0.000002761 13 6 -0.000003109 0.000006796 0.000006239 14 6 0.000007523 -0.000002536 -0.000001779 15 6 0.000018963 0.000000197 -0.000017375 16 6 -0.000001963 0.000002684 0.000000159 17 6 0.000001177 -0.000005097 -0.000001851 18 6 0.000013721 0.000000931 -0.000043776 19 6 0.000000849 -0.000000395 0.000000367 20 6 0.000000607 0.000002495 0.000000262 21 6 -0.000006524 -0.000004487 0.000000357 22 6 -0.000012237 -0.000001453 0.000027593 23 6 -0.000002649 0.000000221 -0.000000207 24 6 -0.000100284 -0.000023263 0.000046820 25 6 0.000000125 -0.000000910 0.000003899 26 6 0.000168578 0.000017757 -0.000007701 27 6 0.000101747 0.000058089 -0.000114438 28 6 -0.000012443 -0.000137089 0.000418358 29 6 -0.000373754 0.000029154 -0.000246193 30 6 0.000899911 0.000257599 -0.000414985 31 6 0.035218777 0.010112830 -0.016478690 32 1 -0.000006526 0.000001462 -0.000006595 33 1 0.000000051 0.000002241 -0.000000717 34 1 0.000002765 -0.000003317 0.000002140 35 1 -0.000002362 0.000003269 -0.000003684 36 1 0.000000494 0.000000790 0.000000522 37 1 0.000001813 0.000001231 -0.000004675 38 1 -0.000005071 0.000001895 -0.000001577 39 1 -0.000000991 0.000003357 0.000000464 40 1 0.000000328 -0.000001286 -0.000000147 41 1 -0.000000293 0.000003042 0.000000751 42 1 0.000001293 -0.000001471 0.000004440 43 1 0.000001777 -0.000003914 0.000003277 44 1 -0.000000369 0.000000954 0.000005802 45 1 0.000019659 0.000002116 -0.000013156 46 1 0.000013127 0.000005857 -0.000010917 47 1 -0.000009511 -0.000000978 -0.000006828 48 1 -0.000002590 0.000000286 0.000010513 ------------------------------------------------------------------- Cartesian Forces: Max 0.035992261 RMS 0.004788142 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.041057732 RMS 0.002547126 Search for a local minimum. Step number 221 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 63 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Use linear search instead of GDIIS. Skip linear search -- no minimum in search direction. Steepest descent instead of Quadratic search. Steepest descent step scaled to max of 0.05000. Iteration 1 RMS(Cart)= 0.00313864 RMS(Int)= 0.00000014 Iteration 2 RMS(Cart)= 0.00000029 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29784 0.00002 0.00000 0.00002 0.00002 3.29787 R2 3.24216 -0.00004 0.00000 -0.00005 -0.00005 3.24212 R3 2.55464 0.00000 0.00000 0.00000 0.00000 2.55464 R4 2.53214 -0.00000 0.00000 -0.00000 -0.00000 2.53213 R5 2.65869 -0.00000 0.00000 -0.00000 -0.00000 2.65869 R6 1.83934 0.00000 0.00000 0.00000 0.00000 1.83934 R7 2.54914 0.00000 0.00000 0.00000 0.00000 2.54914 R8 2.74125 -0.00000 0.00000 -0.00001 -0.00001 2.74124 R9 2.53556 0.00000 0.00000 0.00000 0.00000 2.53556 R10 2.44883 -0.00002 0.00000 -0.00003 -0.00003 2.44880 R11 2.60882 -0.00002 0.00000 -0.00002 -0.00002 2.60880 R12 2.49833 -0.00000 0.00000 -0.00000 -0.00000 2.49833 R13 2.49886 -0.00000 0.00000 -0.00000 -0.00000 2.49886 R14 2.56131 0.00000 0.00000 0.00000 0.00000 2.56132 R15 2.22104 -0.04106 0.00000 -0.05000 -0.05000 2.17104 R16 2.93984 -0.00000 0.00000 -0.00000 -0.00000 2.93984 R17 2.92473 0.00000 0.00000 0.00000 0.00000 2.92473 R18 2.89469 -0.00000 0.00000 -0.00000 -0.00000 2.89469 R19 2.89268 0.00000 0.00000 0.00000 0.00000 2.89268 R20 2.84856 -0.00000 0.00000 -0.00001 -0.00001 2.84856 R21 2.06948 -0.00000 0.00000 -0.00000 -0.00000 2.06948 R22 2.06506 0.00000 0.00000 0.00000 0.00000 2.06506 R23 2.05967 0.00000 0.00000 0.00000 0.00000 2.05967 R24 2.63333 -0.00000 0.00000 -0.00000 -0.00000 2.63333 R25 2.63704 0.00000 0.00000 0.00000 0.00000 2.63704 R26 2.06065 0.00000 0.00000 0.00000 0.00000 2.06065 R27 2.06427 -0.00000 0.00000 -0.00000 -0.00000 2.06427 R28 2.06364 -0.00000 0.00000 -0.00000 -0.00000 2.06364 R29 2.61507 -0.00000 0.00000 -0.00000 -0.00000 2.61507 R30 2.63055 -0.00000 0.00000 -0.00000 -0.00000 2.63055 R31 2.04781 -0.00000 0.00000 -0.00000 -0.00000 2.04781 R32 2.58573 0.00001 0.00000 0.00002 0.00002 2.58574 R33 2.78755 -0.00008 0.00000 -0.00010 -0.00010 2.78746 R34 2.62053 0.00000 0.00000 0.00000 0.00000 2.62053 R35 2.04592 -0.00000 0.00000 -0.00000 -0.00000 2.04592 R36 2.61807 0.00000 0.00000 0.00000 0.00000 2.61807 R37 2.04693 -0.00000 0.00000 -0.00000 -0.00000 2.04693 R38 2.04313 0.00000 0.00000 0.00000 0.00000 2.04313 R39 2.04065 0.00000 0.00000 0.00001 0.00001 2.04065 R40 2.64777 0.00013 0.00000 0.00015 0.00015 2.64793 R41 2.64689 0.00012 0.00000 0.00015 0.00015 2.64704 R42 2.04175 -0.00000 0.00000 -0.00000 -0.00000 2.04175 R43 2.61880 -0.00016 0.00000 -0.00019 -0.00019 2.61861 R44 2.04954 -0.00001 0.00000 -0.00002 -0.00002 2.04953 R45 2.62082 -0.00015 0.00000 -0.00019 -0.00019 2.62063 R46 2.04768 -0.00001 0.00000 -0.00001 -0.00001 2.04767 R47 2.64560 0.00030 0.00000 0.00037 0.00037 2.64597 R48 2.04869 -0.00001 0.00000 -0.00001 -0.00001 2.04867 R49 2.64362 0.00031 0.00000 0.00038 0.00038 2.64399 R50 2.04887 -0.00001 0.00000 -0.00001 -0.00001 2.04885 R51 2.71824 -0.00088 0.00000 -0.00107 -0.00107 2.71717 A1 1.56069 0.00000 0.00000 0.00001 0.00001 1.56070 A2 1.87637 -0.00000 0.00000 -0.00000 -0.00000 1.87637 A3 2.09759 -0.00000 0.00000 -0.00000 -0.00000 2.09759 A4 1.91305 0.00000 0.00000 0.00000 0.00000 1.91305 A5 2.26401 0.00000 0.00000 0.00000 0.00000 2.26402 A6 1.95076 -0.00002 0.00000 -0.00003 -0.00003 1.95074 A7 1.79294 -0.00000 0.00000 -0.00000 -0.00000 1.79294 A8 1.79177 0.00000 0.00000 0.00000 0.00000 1.79177 A9 1.87143 -0.00000 0.00000 -0.00000 -0.00000 1.87143 A10 1.90143 -0.00000 0.00000 -0.00000 -0.00000 1.90143 A11 1.92966 0.00000 0.00000 0.00000 0.00000 1.92967 A12 1.92137 0.00000 0.00000 0.00000 0.00000 1.92137 A13 1.91064 -0.00000 0.00000 -0.00000 -0.00000 1.91064 A14 1.92850 -0.00000 0.00000 -0.00000 -0.00000 1.92850 A15 1.94036 0.00000 0.00000 0.00000 0.00000 1.94037 A16 1.94838 -0.00000 0.00000 -0.00000 -0.00000 1.94837 A17 1.85790 0.00000 0.00000 0.00000 0.00000 1.85790 A18 1.92056 -0.00000 0.00000 -0.00000 -0.00000 1.92055 A19 1.91219 -0.00000 0.00000 -0.00000 -0.00000 1.91219 A20 1.88232 0.00000 0.00000 0.00000 0.00000 1.88232 A21 1.92777 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A40 2.04854 0.00000 0.00000 0.00000 0.00000 2.04854 A41 2.16002 -0.00000 0.00000 -0.00000 -0.00000 2.16002 A42 2.12733 -0.00000 0.00000 -0.00000 -0.00000 2.12733 A43 2.06257 0.00000 0.00000 0.00000 0.00000 2.06257 A44 2.09325 0.00000 0.00000 0.00000 0.00000 2.09325 A45 2.00320 0.00003 0.00000 0.00004 0.00004 2.00324 A46 2.07572 -0.00002 0.00000 -0.00003 -0.00003 2.07569 A47 2.20424 -0.00001 0.00000 -0.00001 -0.00001 2.20423 A48 2.04233 -0.00000 0.00000 -0.00000 -0.00000 2.04233 A49 2.11491 0.00000 0.00000 0.00000 0.00000 2.11491 A50 2.12594 0.00000 0.00000 0.00000 0.00000 2.12595 A51 2.06721 -0.00000 0.00000 -0.00000 -0.00000 2.06721 A52 2.12494 -0.00000 0.00000 -0.00000 -0.00000 2.12494 A53 2.09104 0.00000 0.00000 0.00000 0.00000 2.09104 A54 1.92546 -0.00000 0.00000 -0.00000 -0.00000 1.92546 A55 2.13947 0.00000 0.00000 0.00000 0.00000 2.13947 A56 2.21823 0.00000 0.00000 0.00000 0.00000 2.21823 A57 1.92144 -0.00002 0.00000 -0.00002 -0.00002 1.92141 A58 2.10990 0.00001 0.00000 0.00001 0.00001 2.10990 A59 2.25182 0.00001 0.00000 0.00002 0.00002 2.25183 A60 2.06681 -0.00000 0.00000 -0.00000 -0.00000 2.06681 A61 2.08225 -0.00000 0.00000 -0.00000 -0.00000 2.08225 A62 2.13413 0.00000 0.00000 0.00000 0.00000 2.13413 A63 2.11852 -0.00004 0.00000 -0.00004 -0.00004 2.11847 A64 2.08481 -0.00006 0.00000 -0.00007 -0.00007 2.08474 A65 2.07986 0.00009 0.00000 0.00011 0.00011 2.07997 A66 2.00136 0.00000 0.00000 0.00000 0.00000 2.00136 A67 2.12466 -0.00000 0.00000 -0.00000 -0.00000 2.12466 A68 2.15715 0.00000 0.00000 0.00000 0.00000 2.15715 A69 2.10629 0.00001 0.00000 0.00001 0.00001 2.10631 A70 2.09968 0.00001 0.00000 0.00002 0.00002 2.09969 A71 2.07714 -0.00002 0.00000 -0.00003 -0.00003 2.07711 A72 2.10535 0.00001 0.00000 0.00001 0.00001 2.10536 A73 2.07628 0.00001 0.00000 0.00001 0.00001 2.07630 A74 2.10155 -0.00002 0.00000 -0.00003 -0.00003 2.10152 A75 2.08715 -0.00009 0.00000 -0.00011 -0.00011 2.08704 A76 2.10297 0.00004 0.00000 0.00005 0.00005 2.10302 A77 2.09305 0.00005 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0.00000 1.25961 D48 -3.04138 0.00000 0.00000 0.00000 0.00000 -3.04137 D49 0.10183 0.00000 0.00000 0.00000 0.00000 0.10184 D50 1.18389 0.00000 0.00000 0.00000 0.00000 1.18390 D51 -1.95608 0.00001 0.00000 0.00001 0.00001 -1.95608 D52 -0.93497 0.00000 0.00000 0.00000 0.00000 -0.93497 D53 2.20824 0.00000 0.00000 0.00000 0.00000 2.20824 D54 1.10728 -0.00000 0.00000 -0.00000 -0.00000 1.10727 D55 -0.99362 -0.00000 0.00000 -0.00000 -0.00000 -0.99362 D56 -3.08660 -0.00000 0.00000 -0.00000 -0.00000 -3.08660 D57 -1.06049 -0.00000 0.00000 -0.00000 -0.00000 -1.06049 D58 3.12180 -0.00000 0.00000 -0.00000 -0.00000 3.12180 D59 1.02882 -0.00000 0.00000 -0.00000 -0.00000 1.02882 D60 -3.12721 -0.00000 0.00000 -0.00000 -0.00000 -3.12721 D61 1.05508 -0.00000 0.00000 -0.00000 -0.00000 1.05508 D62 -1.03790 -0.00000 0.00000 -0.00000 -0.00000 -1.03790 D63 1.85945 0.00001 0.00000 0.00001 0.00001 1.85946 D64 -1.28409 0.00001 0.00000 0.00001 0.00001 -1.28409 D65 -2.26061 0.00001 0.00000 0.00001 0.00001 -2.26060 D66 0.87903 0.00001 0.00000 0.00001 0.00001 0.87904 D67 -0.17559 0.00001 0.00000 0.00001 0.00001 -0.17559 D68 2.96405 0.00001 0.00000 0.00001 0.00001 2.96405 D69 0.00792 -0.00000 0.00000 -0.00000 -0.00000 0.00792 D70 3.14084 0.00000 0.00000 0.00000 0.00000 3.14084 D71 -3.13522 -0.00000 0.00000 -0.00000 -0.00000 -3.13522 D72 -0.00230 -0.00000 0.00000 -0.00000 -0.00000 -0.00230 D73 3.14005 -0.00000 0.00000 -0.00000 -0.00000 3.14005 D74 0.00747 -0.00000 0.00000 -0.00000 -0.00000 0.00747 D75 -0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 D76 -3.13259 0.00000 0.00000 0.00000 0.00000 -3.13259 D77 3.13598 0.00000 0.00000 0.00000 0.00000 3.13598 D78 -0.00380 0.00000 0.00000 0.00000 0.00000 -0.00380 D79 0.00294 0.00000 0.00000 0.00000 0.00000 0.00294 D80 -3.13684 0.00000 0.00000 0.00000 0.00000 -3.13684 D81 0.00150 -0.00000 0.00000 -0.00000 -0.00000 0.00150 D82 -3.13979 -0.00000 0.00000 -0.00000 -0.00000 -3.13979 D83 3.13392 0.00000 0.00000 0.00000 0.00000 3.13392 D84 -0.00737 0.00000 0.00000 0.00000 0.00000 -0.00737 D85 0.00531 -0.00000 0.00000 -0.00000 -0.00000 0.00531 D86 -3.12709 0.00000 0.00000 0.00000 0.00000 -3.12709 D87 3.13924 -0.00000 0.00000 -0.00000 -0.00000 3.13923 D88 0.00684 -0.00000 0.00000 -0.00000 -0.00000 0.00683 D89 -2.96374 0.00001 0.00000 0.00001 0.00001 -2.96373 D90 0.17796 0.00001 0.00000 0.00001 0.00001 0.17796 D91 0.18580 0.00001 0.00000 0.00001 0.00001 0.18581 D92 -2.95568 0.00001 0.00000 0.00001 0.00001 -2.95567 D93 3.14090 -0.00000 0.00000 -0.00000 -0.00000 3.14090 D94 -0.00130 0.00000 0.00000 0.00000 0.00000 -0.00130 D95 -0.00252 0.00000 0.00000 0.00000 0.00000 -0.00252 D96 3.13847 0.00000 0.00000 0.00000 0.00000 3.13847 D97 3.14016 -0.00000 0.00000 -0.00000 -0.00000 3.14016 D98 -0.00082 -0.00000 0.00000 -0.00000 -0.00000 -0.00082 D99 -0.00173 -0.00000 0.00000 -0.00000 -0.00000 -0.00173 D100 3.14047 -0.00000 0.00000 -0.00000 -0.00000 3.14047 D101 -3.13354 0.00000 0.00000 0.00000 0.00000 -3.13354 D102 0.02097 0.00000 0.00000 0.00000 0.00000 0.02097 D103 0.00795 0.00000 0.00000 0.00000 0.00000 0.00795 D104 -3.12073 0.00000 0.00000 0.00000 0.00000 -3.12073 D105 3.13514 -0.00000 0.00000 -0.00000 -0.00000 3.13514 D106 -0.00375 -0.00000 0.00000 -0.00000 -0.00000 -0.00376 D107 -0.00635 -0.00000 0.00000 -0.00000 -0.00000 -0.00635 D108 3.13794 -0.00000 0.00000 -0.00000 -0.00000 3.13794 D109 -0.00425 0.00000 0.00000 0.00000 0.00000 -0.00425 D110 -3.13943 0.00000 0.00000 0.00000 0.00000 -3.13943 D111 3.12459 -0.00000 0.00000 -0.00000 -0.00000 3.12459 D112 -0.01059 -0.00000 0.00000 -0.00000 -0.00000 -0.01059 D113 0.00110 0.00000 0.00000 0.00000 0.00000 0.00110 D114 -3.13891 0.00000 0.00000 0.00000 0.00000 -3.13891 D115 3.13995 0.00000 0.00000 0.00000 0.00000 3.13995 D116 -0.00006 0.00000 0.00000 0.00000 0.00000 -0.00006 D117 -0.00112 -0.00000 0.00000 -0.00000 -0.00000 -0.00112 D118 -3.13966 -0.00000 0.00000 -0.00000 -0.00000 -3.13966 D119 3.13410 -0.00000 0.00000 -0.00000 -0.00000 3.13410 D120 -0.00444 -0.00000 0.00000 -0.00000 -0.00000 -0.00444 D121 0.00269 0.00000 0.00000 0.00000 0.00000 0.00269 D122 3.14122 0.00000 0.00000 0.00000 0.00000 3.14122 D123 -3.14048 -0.00000 0.00000 -0.00000 -0.00000 -3.14048 D124 -0.00194 0.00000 0.00000 0.00000 0.00000 -0.00194 Item Value Threshold Converged? Maximum Force 0.041058 0.000002 NO RMS Force 0.002547 0.000001 NO Maximum Displacement 0.044420 0.000006 NO RMS Displacement 0.003139 0.000004 NO Predicted change in Energy=-1.965536D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.754818 -1.552158 2.612605 2 9 0 -3.554762 -0.921691 1.741464 3 9 0 -6.939336 -0.985550 -1.488776 4 8 0 -0.783832 0.306022 -1.223407 5 7 0 -2.200906 2.003593 0.785630 6 7 0 1.568694 -1.038806 0.238933 7 7 0 -1.991784 2.742931 -0.323111 8 7 0 -3.826270 3.466169 0.768834 9 7 0 8.686088 0.779487 -1.727871 10 6 0 -1.506142 -0.180190 -0.118292 11 6 0 -0.867515 -1.539462 0.287575 12 6 0 -1.385372 0.832508 1.045852 13 6 0 -2.976243 -0.397432 -0.489822 14 6 0 -0.780533 -2.488988 -0.909926 15 6 0 0.497832 -1.351704 0.898154 16 6 0 -3.934381 -0.762697 0.453781 17 6 0 -3.420783 -0.238601 -1.803012 18 6 0 2.667658 -0.933317 1.067775 19 6 0 -5.270005 -0.966370 0.154416 20 6 0 -4.752745 -0.434046 -2.157152 21 6 0 -3.303705 2.437484 1.414835 22 6 0 2.413456 -1.173888 2.390573 23 6 0 -5.652591 -0.794628 -1.167378 24 6 0 3.972358 -0.574429 0.480617 25 6 0 -2.990225 3.608816 -0.288409 26 6 0 5.155720 -0.657483 1.226393 27 6 0 4.032865 -0.141062 -0.850036 28 6 0 6.372508 -0.307629 0.663168 29 6 0 5.245382 0.209783 -1.424375 30 6 0 6.418736 0.128333 -0.666613 31 6 0 7.679010 0.490289 -1.256652 32 1 0 -1.520553 -1.972825 1.052448 33 1 0 -0.340541 1.141667 1.129050 34 1 0 -1.715308 0.405021 1.992608 35 1 0 -0.119472 -2.068173 -1.668207 36 1 0 -1.769374 -2.646603 -1.346513 37 1 0 -0.381849 -3.454511 -0.591581 38 1 0 -1.022075 1.242536 -1.339878 39 1 0 -2.695038 0.036914 -2.559117 40 1 0 -5.980243 -1.245524 0.922385 41 1 0 -5.095091 -0.311750 -3.177517 42 1 0 -3.672264 1.982903 2.323939 43 1 0 3.092184 -1.142936 3.229909 44 1 0 -3.111663 4.366947 -1.048582 45 1 0 5.132615 -1.009116 2.252112 46 1 0 3.116126 -0.081386 -1.424649 47 1 0 7.286466 -0.374961 1.242343 48 1 0 5.289686 0.547331 -2.453745 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.441718 0.000000 3 F 8.737413 4.679088 0.000000 4 O 4.531585 4.239787 6.295141 0.000000 5 N 4.971671 3.362118 6.046538 2.987654 0.000000 6 N 2.561297 5.340517 8.681842 3.079184 4.874931 7 N 5.883031 4.487185 6.303857 2.864998 1.348947 8 N 7.040559 4.502560 5.882668 4.817882 2.186600 9 N 9.337095 12.836226 15.726614 9.495158 11.240229 10 C 3.801584 2.864500 5.660956 1.406916 2.463470 11 C 2.835118 3.117168 6.350532 2.386604 3.818277 12 C 3.566758 2.875299 6.369944 2.405946 1.450604 13 C 4.987912 2.363931 4.129152 2.416539 2.827163 14 C 3.955146 4.145195 6.366023 2.812536 5.007560 15 C 1.745156 4.161683 7.819397 2.981901 4.307420 16 C 5.222295 1.351857 3.585100 3.725732 3.281375 17 C 6.217616 3.612184 3.610663 2.754282 3.635465 18 C 2.535433 6.258795 9.941479 4.324148 5.692799 19 C 6.533326 2.337259 2.342458 4.862420 4.317231 20 C 7.371161 4.107575 2.352033 4.143894 4.594990 21 C 5.815799 3.384343 5.776325 4.225307 1.341763 22 C 1.715654 6.008709 10.127168 5.047141 5.827913 23 C 7.477769 3.588648 1.339947 4.991932 4.853701 24 C 3.981694 7.639887 11.095611 5.128375 6.696896 25 C 7.005490 4.996458 6.176128 4.080545 2.086463 26 C 4.699996 8.729696 12.400408 6.496778 7.835530 27 C 4.972592 8.055889 11.023172 4.851789 6.792264 28 C 6.075163 10.004524 13.501690 7.426233 8.880325 29 C 6.290215 9.420473 12.243378 6.033330 7.971768 30 C 6.757018 10.313683 13.429622 7.226242 8.940013 31 C 8.190676 11.712388 14.694489 8.464912 10.201653 32 H 2.790764 2.391158 6.065949 3.303849 4.043016 33 H 3.264575 3.868297 7.410948 2.535520 2.078896 34 H 3.211926 2.281848 6.429945 3.349656 2.061076 35 H 4.399546 4.974082 6.907590 2.505198 5.189698 36 H 4.821201 3.962138 5.432111 3.115195 5.133866 37 H 3.895866 4.682484 7.064089 3.834371 5.915791 38 H 5.156529 4.537957 6.324595 0.973336 2.546888 39 H 6.416648 4.489215 4.495011 2.347179 3.911436 40 H 6.950677 2.580448 2.607901 5.832187 4.985865 41 H 8.323795 5.190474 2.589805 4.773588 5.426201 42 H 5.672658 2.964751 5.832861 4.872231 2.128783 43 H 2.451898 6.815153 11.087026 6.079062 6.625100 44 H 7.961769 5.995864 6.595004 4.684066 3.127180 45 H 4.426054 8.702812 12.638307 6.986642 8.062724 46 H 4.902894 7.431766 10.096233 3.924315 6.123994 47 H 6.776860 10.866474 14.498457 8.466012 9.791646 48 H 7.116234 9.898589 12.362437 6.201578 8.289947 6 7 8 9 10 6 N 0.000000 7 N 5.224407 0.000000 8 N 7.048491 2.254053 0.000000 9 N 7.604722 10.947393 13.038822 0.000000 10 C 3.212390 2.970259 4.412020 10.363073 0.000000 11 C 2.487596 4.469431 5.834568 10.035480 1.555697 12 C 3.588794 2.427244 3.601512 10.446562 1.547700 13 C 4.647461 3.295274 4.151406 11.786766 1.531804 14 C 2.990279 5.402264 6.896277 10.048326 2.546319 15 C 1.295848 4.945272 6.475066 8.859205 2.534072 16 C 5.514184 4.082483 4.241963 12.900161 2.561820 17 C 5.450206 3.622386 4.528149 12.149834 2.550988 18 C 1.380517 6.095881 7.849582 6.853527 4.403926 19 C 6.839605 4.973297 4.702051 14.190263 3.854752 20 C 6.787308 4.591274 4.963006 13.500340 3.842112 21 C 6.099804 2.198839 1.322340 12.505227 3.526178 22 C 2.315475 6.489353 7.943195 7.753912 4.758686 23 C 7.360998 5.160293 5.023819 14.435710 4.321013 24 C 2.460012 6.871815 8.787952 5.378639 5.525222 25 C 6.531632 1.322061 1.355390 12.100142 4.072838 26 C 3.739951 8.065394 9.893938 4.822453 6.812958 27 C 2.839707 6.700109 8.797662 4.823950 5.587269 28 C 4.877625 8.957681 10.875100 3.500220 7.918337 29 C 4.224169 7.746367 9.884790 3.500733 6.887743 30 C 5.070023 8.814248 10.870225 2.586726 7.949814 31 C 6.473860 9.973472 12.055285 1.148864 9.279678 32 H 3.328310 4.934833 5.914341 10.930732 2.141117 33 H 3.031823 2.720187 4.205159 9.474872 2.159119 34 H 3.993078 3.302244 3.914641 11.053109 2.200482 35 H 2.747123 5.334937 7.092845 9.254762 2.808837 36 H 4.030056 5.490346 6.787599 11.009097 2.767853 37 H 3.214033 6.408764 7.849241 10.072010 3.494169 38 H 3.795952 2.055563 4.153880 9.726941 1.936683 39 H 5.212069 3.580059 4.910676 11.435576 2.723643 40 H 7.582630 5.776404 5.182975 15.040804 4.715455 41 H 7.523747 5.206652 5.608589 13.900113 4.717702 42 H 6.398875 3.226225 2.154564 13.061172 3.916063 43 H 3.358244 7.319197 8.669818 7.717969 5.769050 44 H 7.265369 2.101871 2.150597 12.349826 4.911170 45 H 4.093325 8.453798 10.123730 5.627302 7.097819 46 H 2.465503 5.939772 8.098973 5.644247 4.804341 47 H 5.842982 9.912508 11.767386 3.480498 8.899395 48 H 4.859231 7.898105 10.099766 3.480853 7.222666 11 12 13 14 15 11 C 0.000000 12 C 2.543502 0.000000 13 C 2.520975 2.530201 0.000000 14 C 1.530742 3.901696 3.061411 0.000000 15 C 1.507392 2.887743 3.860869 2.489334 0.000000 16 C 3.168068 3.064746 1.393497 3.845326 4.493207 17 C 3.547108 3.661447 1.395461 3.582285 4.887825 18 C 3.670636 4.421049 5.879362 4.268657 2.216295 19 C 4.441632 4.372756 2.449506 4.858658 5.828343 20 C 4.721615 4.816907 2.436655 4.642934 6.143741 21 C 4.798108 2.528260 3.430991 6.003419 5.392272 22 C 3.914207 4.501666 6.160229 4.777483 2.434861 23 C 5.056543 5.074950 2.789209 5.164697 6.511871 24 C 4.938919 5.568145 7.018272 5.309342 3.584805 25 C 5.598431 3.473283 4.011332 6.515538 6.179097 26 C 6.159433 6.711077 8.315157 6.569426 4.720763 27 C 5.221437 5.822330 7.023039 5.355850 4.125322 28 C 7.353667 7.850546 9.420011 7.641920 5.971359 29 C 6.584689 7.103289 8.296819 6.622663 5.511044 30 C 7.535348 8.020755 9.411340 7.664140 6.300485 31 C 8.918946 9.358507 10.719631 8.975531 7.720456 32 H 1.095122 2.808596 2.641873 2.159853 2.117422 33 H 2.859062 1.092782 3.454923 4.187203 2.640660 34 H 2.721563 1.089930 2.897645 4.204021 3.030165 35 H 2.159672 4.169241 3.512991 1.090447 2.735068 36 H 2.170105 4.239703 2.692438 1.092364 3.443184 37 H 2.162452 4.697529 4.010856 1.092030 2.723040 38 H 3.226764 2.447819 2.689026 3.763969 3.748198 39 H 3.732085 3.917142 2.133006 3.572861 4.906669 40 H 5.160365 5.044432 3.426019 5.651597 6.478990 41 H 5.602369 5.736565 3.423530 5.338328 6.998098 42 H 4.941705 2.861256 3.750692 6.230393 5.526497 43 H 4.949119 5.359197 7.156674 5.826493 3.494471 44 H 6.458110 4.456343 4.798943 7.242736 7.037130 45 H 6.335790 6.879739 8.581722 6.866864 4.840639 46 H 4.574614 5.215560 6.171770 4.609277 3.723518 47 H 8.291866 8.757703 10.407886 8.612655 6.867171 48 H 7.055541 7.542208 8.548400 6.960615 6.148449 16 17 18 19 20 16 C 0.000000 17 C 2.373093 0.000000 18 C 6.632723 6.767064 0.000000 19 C 1.383834 2.789407 7.990108 0.000000 20 C 2.755848 1.392027 8.106282 2.427812 0.000000 21 C 3.400372 4.186846 6.865853 4.128100 4.806713 22 C 6.649457 7.245637 1.368315 8.004939 8.519602 23 C 2.362503 2.386245 8.616362 1.386724 1.385422 24 C 7.909025 7.745080 1.475058 9.256420 9.116192 25 C 4.533476 4.157165 7.381182 5.130869 4.789928 26 C 9.123482 9.105446 2.508325 10.485241 10.472630 27 C 8.097121 7.514954 2.483839 9.393266 8.887144 28 C 10.319055 10.099275 3.779035 11.672228 11.477868 29 C 9.420256 8.686013 3.763263 10.698097 10.045597 30 C 10.451614 9.911719 4.266824 11.768566 11.284501 31 C 11.805354 11.137108 5.704670 13.106867 12.498553 32 H 2.765751 3.843444 4.315313 3.984697 4.807956 33 H 4.122896 4.471019 3.654939 5.449160 5.722721 34 H 2.942081 4.210656 4.675131 4.230312 5.210620 35 H 4.556383 3.776792 4.067135 5.573501 4.937272 36 H 3.387833 2.955337 5.333984 4.162978 3.801716 37 H 4.578114 4.587457 4.290615 5.535470 5.538859 38 H 3.964807 2.856931 4.913783 5.015684 4.170942 39 H 3.354534 1.083655 6.546312 3.873021 2.148846 40 H 2.153663 3.872018 8.654756 1.082655 3.413033 41 H 3.838870 2.167469 8.869561 3.400132 1.083191 42 H 3.332343 4.693617 7.090620 3.994724 5.204733 43 H 7.564660 8.280510 2.213365 8.911568 9.542844 44 H 5.408068 4.677156 8.122334 5.877917 5.193419 45 H 9.246899 9.497281 2.735766 10.612100 10.839404 46 H 7.328187 6.549736 2.671907 8.579268 7.910756 47 H 11.255202 11.132742 4.655708 12.617382 12.510102 48 H 9.759779 8.770029 4.633406 10.981843 10.094627 21 22 23 24 25 21 C 0.000000 22 C 6.832277 0.000000 23 C 4.757272 8.824057 0.000000 24 C 7.930036 2.537214 9.767498 0.000000 25 C 2.090773 7.697466 5.220259 8.158952 0.000000 26 C 9.009784 3.023573 11.071067 1.401222 9.319461 27 C 8.099617 3.767062 9.712668 1.400752 7.981278 28 C 10.086117 4.405499 12.173376 2.421824 10.193372 29 C 9.279583 4.948552 10.947178 2.421688 8.981596 30 C 10.207373 5.204270 12.116912 2.791913 10.039191 31 C 11.469457 6.617989 13.393676 4.229775 11.157745 32 H 4.770931 4.231466 4.836271 5.696891 5.925585 33 H 3.246715 3.812839 6.102515 4.686849 3.888038 34 H 2.643432 4.438245 5.189110 5.966152 4.134339 35 H 6.320240 4.867152 5.699838 4.857138 6.509475 36 H 5.985579 5.799204 4.305958 6.371797 6.460676 37 H 6.875940 4.680621 5.931884 5.329503 7.535658 38 H 3.771231 5.617673 5.061766 5.617822 3.252459 39 H 4.682469 7.215413 3.372762 7.353087 4.242846 40 H 4.579400 8.521437 2.162816 9.984978 5.828452 41 H 5.644205 9.387501 2.141177 9.781082 5.305492 42 H 1.081179 6.856075 4.881154 8.269100 3.151687 43 H 7.551245 1.079868 9.794312 2.942195 8.482536 44 H 3.134985 8.547256 5.754327 8.771487 1.080450 45 H 9.151590 2.727663 11.316342 2.161792 9.682979 46 H 7.457990 4.030288 8.801438 2.146221 7.224691 47 H 10.958619 5.069806 13.168222 3.406365 11.127626 48 H 9.611710 5.890900 11.099055 3.406491 9.089461 26 27 28 29 30 26 C 0.000000 27 C 2.416413 0.000000 28 C 1.385711 2.791319 0.000000 29 C 2.790476 1.386779 2.428161 0.000000 30 C 2.407527 2.408028 1.400185 1.399142 0.000000 31 C 3.721543 3.722676 2.455469 2.455475 1.437862 32 H 6.806834 6.149410 8.076189 7.528366 8.390610 33 H 5.784056 4.968788 6.883498 6.212159 7.066759 34 H 6.994785 6.435862 8.227275 7.756616 8.562165 35 H 6.180324 4.650276 7.119033 5.833541 6.969648 36 H 7.650710 6.339574 8.706312 7.574418 8.672236 37 H 6.464755 5.525889 7.556362 6.766560 7.687026 38 H 6.954205 5.263716 7.816334 6.352538 7.553834 39 H 8.743378 6.943868 9.629238 8.022954 9.308641 40 H 11.155620 10.228570 12.391017 11.560270 12.575654 41 H 11.162126 9.421564 12.093664 10.500994 11.792647 42 H 9.279523 8.599672 10.435619 9.834542 10.686960 43 H 2.916834 4.305181 4.248108 5.303627 5.278726 44 H 9.938310 8.450197 10.711267 9.341489 10.437444 45 H 1.084564 3.403864 2.134048 3.874918 3.386274 46 H 3.394091 1.083583 3.874815 2.149072 3.394972 47 H 2.149454 3.875394 1.084111 3.408715 2.156473 48 H 3.874653 2.150666 3.408608 1.084207 2.155030 31 32 33 34 35 31 C 0.000000 32 H 9.799532 0.000000 33 H 8.392202 3.331420 0.000000 34 H 9.940732 2.564368 1.782796 0.000000 35 H 8.217751 3.061712 4.263401 4.697333 0.000000 36 H 9.955909 2.504177 4.745626 4.523832 1.777708 37 H 8.998957 2.488950 4.907865 4.832404 1.774796 38 H 8.733938 4.038595 2.563253 3.505348 3.447213 39 H 10.465315 4.296727 4.512949 4.670500 3.443639 40 H 13.940460 4.520477 6.127612 4.696738 6.460383 41 H 12.942590 5.781790 6.577589 6.218270 5.488152 42 H 11.995830 4.679138 3.638106 2.535581 6.706025 43 H 6.620847 5.167920 4.627810 5.199910 5.929784 44 H 11.467797 6.865760 4.777407 5.186087 7.123756 45 H 4.587348 6.828805 5.986868 6.997226 6.638895 46 H 4.601624 5.586801 4.468309 5.937759 3.804700 47 H 2.673523 8.952810 7.777161 9.066598 8.135489 48 H 2.673042 8.063741 6.699933 8.298207 6.059449 36 37 38 39 40 36 H 0.000000 37 H 1.774222 0.000000 38 H 3.960290 4.799176 0.000000 39 H 3.086831 4.627320 2.395594 0.000000 40 H 4.984208 6.205943 5.990968 4.955611 0.000000 41 H 4.456961 6.227251 4.730980 2.502846 4.297049 42 H 6.206893 6.992321 4.582052 5.346595 4.208784 43 H 6.843932 5.658275 6.595495 8.270236 9.361844 44 H 7.147054 8.296742 3.770036 4.604832 6.604036 45 H 7.954177 6.669023 7.473456 9.247392 11.194627 46 H 5.518565 4.930295 4.345649 5.922046 9.466135 47 H 9.688693 8.464630 8.849634 10.688833 13.299090 48 H 7.826718 7.186704 6.446886 8.001715 11.900583 41 42 43 44 45 41 H 0.000000 42 H 6.128285 0.000000 43 H 10.429643 7.506624 0.000000 44 H 5.509678 4.167954 9.335524 0.000000 45 H 11.600567 9.299636 2.266573 10.380980 0.000000 46 H 8.399386 8.024677 4.774136 7.662534 4.294821 47 H 13.146943 11.261577 4.704487 11.655690 2.461881 48 H 10.445355 10.256884 6.323759 9.335234 4.959061 46 47 48 46 H 0.000000 47 H 4.958908 0.000000 48 H 2.485696 4.301026 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2894286 0.0617806 0.0598764 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3108.2889111225 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : TetraHydroFuran, Eps= 7.425700 Eps(inf)= 1.974025 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-44069.chk" B after Tr= -0.000428 -0.000143 0.000224 Rot= 1.000000 0.000005 0.000012 0.000010 Ang= 0.00 deg. ExpMin= 1.17D-01 ExpMax= 2.19D+04 ExpMxC= 3.30D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 1009 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 1009 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= 41314563. Iteration 1 A*A^-1 deviation from unit magnitude is 4.44D-15 for 3680. Iteration 1 A*A^-1 deviation from orthogonality is 3.11D-15 for 3495 808. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 2778. Iteration 1 A^-1*A deviation from orthogonality is 2.72D-15 for 820 242. EnCoef did 1 forward-backward iterations Error on total polarization charges = 0.00945 SCF Done: E(RM062X) = -1794.87981438 A.U. after 10 cycles NFock= 10 Conv=0.79D-08 -V/T= 2.0070 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000019644 -0.000012833 -0.000005931 2 9 -0.000000184 -0.000003094 -0.000000655 3 9 -0.000001932 0.000001123 -0.000000173 4 8 0.000001254 0.000003687 0.000000384 5 7 0.000006720 0.000007637 0.000012405 6 7 -0.000001540 -0.000004039 0.000004238 7 7 -0.000002720 -0.000001036 0.000003389 8 7 -0.000001447 -0.000000331 0.000003595 9 7 0.020416921 0.005865531 -0.009555138 10 6 0.000003075 -0.000003601 -0.000003307 11 6 0.000002759 -0.000001411 -0.000001647 12 6 0.000001565 -0.000007134 -0.000001505 13 6 -0.000002165 0.000010145 0.000004521 14 6 0.000002718 0.000000952 -0.000001199 15 6 -0.000013247 -0.000009742 0.000016906 16 6 0.000000089 0.000002537 0.000000768 17 6 0.000000858 -0.000005177 -0.000000344 18 6 -0.000005898 -0.000009064 0.000021897 19 6 -0.000000359 -0.000000606 -0.000000195 20 6 -0.000000950 0.000001890 0.000000624 21 6 -0.000002429 -0.000006684 -0.000001188 22 6 0.000004444 0.000012213 -0.000015789 23 6 0.000001377 0.000000823 0.000000382 24 6 0.000056434 0.000016582 -0.000028158 25 6 -0.000001297 -0.000000256 0.000004640 26 6 -0.000093552 -0.000023200 -0.000001594 27 6 -0.000059754 -0.000017870 0.000067899 28 6 0.000007047 0.000079015 -0.000239184 29 6 0.000211588 -0.000013456 0.000138537 30 6 -0.000510720 -0.000144660 0.000234039 31 6 -0.019979155 -0.005735079 0.009348686 32 1 -0.000007874 0.000001310 -0.000007083 33 1 -0.000000541 -0.000000182 -0.000000594 34 1 0.000004355 -0.000003565 0.000001330 35 1 -0.000001869 0.000002916 -0.000003007 36 1 -0.000000961 -0.000001028 -0.000002231 37 1 0.000002295 0.000001376 -0.000003915 38 1 -0.000004199 -0.000001043 -0.000001212 39 1 -0.000000327 0.000003489 0.000001009 40 1 0.000000156 -0.000001336 -0.000000216 41 1 -0.000000639 0.000002974 0.000000575 42 1 0.000001629 -0.000001663 0.000004187 43 1 0.000000118 -0.000002233 -0.000004731 44 1 -0.000000504 0.000001096 0.000005833 45 1 -0.000010225 -0.000007782 0.000003318 46 1 -0.000007796 -0.000001199 0.000004995 47 1 0.000005889 -0.000001232 0.000001077 48 1 0.000000638 0.000005241 -0.000006239 ------------------------------------------------------------------- Cartesian Forces: Max 0.020416921 RMS 0.002716336 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.023292248 RMS 0.001444998 Search for a local minimum. Step number 222 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 63 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Use linear search instead of GDIIS. Skip linear search -- no minimum in search direction. Steepest descent instead of Quadratic search. Steepest descent step scaled to max of 0.05000. Iteration 1 RMS(Cart)= 0.00313736 RMS(Int)= 0.00000013 Iteration 2 RMS(Cart)= 0.00000036 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29787 -0.00001 0.00000 -0.00002 -0.00002 3.29784 R2 3.24212 0.00002 0.00000 0.00005 0.00005 3.24216 R3 2.55464 -0.00000 0.00000 -0.00000 -0.00000 2.55464 R4 2.53213 0.00000 0.00000 0.00000 0.00000 2.53214 R5 2.65869 0.00000 0.00000 0.00000 0.00000 2.65869 R6 1.83934 -0.00000 0.00000 -0.00000 -0.00000 1.83934 R7 2.54914 -0.00000 0.00000 -0.00000 -0.00000 2.54914 R8 2.74124 0.00000 0.00000 0.00001 0.00001 2.74125 R9 2.53556 -0.00000 0.00000 -0.00000 -0.00000 2.53556 R10 2.44880 0.00001 0.00000 0.00003 0.00003 2.44883 R11 2.60880 0.00001 0.00000 0.00002 0.00002 2.60882 R12 2.49833 0.00000 0.00000 0.00000 0.00000 2.49833 R13 2.49886 0.00000 0.00000 0.00000 0.00000 2.49886 R14 2.56132 -0.00000 0.00000 -0.00000 -0.00000 2.56131 R15 2.17104 0.02329 0.00000 0.05000 0.05000 2.22104 R16 2.93984 0.00000 0.00000 0.00000 0.00000 2.93984 R17 2.92473 -0.00000 0.00000 -0.00000 -0.00000 2.92473 R18 2.89469 0.00000 0.00000 0.00000 0.00000 2.89469 R19 2.89268 -0.00000 0.00000 -0.00000 -0.00000 2.89268 R20 2.84856 0.00000 0.00000 0.00001 0.00001 2.84856 R21 2.06948 0.00000 0.00000 0.00000 0.00000 2.06948 R22 2.06506 -0.00000 0.00000 -0.00000 -0.00000 2.06506 R23 2.05967 -0.00000 0.00000 -0.00000 -0.00000 2.05967 R24 2.63333 0.00000 0.00000 0.00000 0.00000 2.63333 R25 2.63704 -0.00000 0.00000 -0.00000 -0.00000 2.63704 R26 2.06065 -0.00000 0.00000 -0.00000 -0.00000 2.06065 R27 2.06427 0.00000 0.00000 0.00000 0.00000 2.06427 R28 2.06364 0.00000 0.00000 0.00000 0.00000 2.06364 R29 2.61507 0.00000 0.00000 0.00000 0.00000 2.61507 R30 2.63055 0.00000 0.00000 0.00000 0.00000 2.63055 R31 2.04781 0.00000 0.00000 0.00000 0.00000 2.04781 R32 2.58574 -0.00001 0.00000 -0.00002 -0.00002 2.58573 R33 2.78746 0.00004 0.00000 0.00009 0.00009 2.78755 R34 2.62053 -0.00000 0.00000 -0.00000 -0.00000 2.62053 R35 2.04592 0.00000 0.00000 0.00000 0.00000 2.04592 R36 2.61807 -0.00000 0.00000 -0.00000 -0.00000 2.61807 R37 2.04693 0.00000 0.00000 0.00000 0.00000 2.04693 R38 2.04313 -0.00000 0.00000 -0.00000 -0.00000 2.04313 R39 2.04065 -0.00000 0.00000 -0.00001 -0.00001 2.04065 R40 2.64793 -0.00007 0.00000 -0.00015 -0.00015 2.64777 R41 2.64704 -0.00007 0.00000 -0.00015 -0.00015 2.64689 R42 2.04175 0.00000 0.00000 0.00000 0.00000 2.04175 R43 2.61861 0.00009 0.00000 0.00019 0.00019 2.61880 R44 2.04953 0.00001 0.00000 0.00002 0.00002 2.04954 R45 2.62063 0.00009 0.00000 0.00019 0.00019 2.62082 R46 2.04767 0.00000 0.00000 0.00001 0.00001 2.04768 R47 2.64597 -0.00017 0.00000 -0.00037 -0.00037 2.64560 R48 2.04867 0.00001 0.00000 0.00001 0.00001 2.04869 R49 2.64399 -0.00018 0.00000 -0.00038 -0.00038 2.64362 R50 2.04885 0.00001 0.00000 0.00001 0.00001 2.04887 R51 2.71717 0.00050 0.00000 0.00107 0.00107 2.71824 A1 1.56070 -0.00000 0.00000 -0.00001 -0.00001 1.56069 A2 1.87637 -0.00000 0.00000 -0.00000 -0.00000 1.87637 A3 2.09759 0.00000 0.00000 0.00000 0.00000 2.09759 A4 1.91305 -0.00000 0.00000 -0.00000 -0.00000 1.91305 A5 2.26402 -0.00000 0.00000 -0.00000 -0.00000 2.26401 A6 1.95074 0.00001 0.00000 0.00003 0.00003 1.95076 A7 1.79294 0.00000 0.00000 0.00000 0.00000 1.79294 A8 1.79177 -0.00000 0.00000 -0.00000 -0.00000 1.79177 A9 1.87143 0.00000 0.00000 0.00000 0.00000 1.87143 A10 1.90143 0.00000 0.00000 0.00000 0.00000 1.90143 A11 1.92967 -0.00000 0.00000 -0.00000 -0.00000 1.92966 A12 1.92137 -0.00000 0.00000 -0.00000 -0.00000 1.92137 A13 1.91064 0.00000 0.00000 0.00000 0.00000 1.91064 A14 1.92850 0.00000 0.00000 0.00000 0.00000 1.92850 A15 1.94037 -0.00000 0.00000 -0.00000 -0.00000 1.94036 A16 1.94837 0.00000 0.00000 0.00000 0.00000 1.94838 A17 1.85790 -0.00000 0.00000 -0.00000 -0.00000 1.85790 A18 1.92055 0.00000 0.00000 0.00000 0.00000 1.92056 A19 1.91219 -0.00000 0.00000 -0.00000 -0.00000 1.91219 A20 1.88232 -0.00000 0.00000 -0.00000 -0.00000 1.88232 A21 1.92777 0.00000 0.00000 0.00000 0.00000 1.92777 A22 1.89948 0.00000 0.00000 0.00000 0.00000 1.89948 A23 1.87788 -0.00000 0.00000 -0.00000 -0.00000 1.87788 A24 1.89335 -0.00000 0.00000 -0.00000 -0.00000 1.89335 A25 1.95316 -0.00000 0.00000 -0.00000 -0.00000 1.95316 A26 1.91161 -0.00000 0.00000 -0.00000 -0.00000 1.91161 A27 2.13272 0.00000 0.00000 0.00000 0.00000 2.13273 A28 2.11511 -0.00000 0.00000 -0.00000 -0.00000 2.11511 A29 2.03535 -0.00000 0.00000 -0.00000 -0.00000 2.03535 A30 1.91672 -0.00000 0.00000 -0.00000 -0.00000 1.91672 A31 1.92914 0.00000 0.00000 0.00000 0.00000 1.92915 A32 1.91892 -0.00000 0.00000 -0.00000 -0.00000 1.91892 A33 1.90343 -0.00000 0.00000 -0.00000 -0.00000 1.90343 A34 1.89927 0.00000 0.00000 0.00000 0.00000 1.89927 A35 1.89592 -0.00000 0.00000 -0.00000 -0.00000 1.89592 A36 1.98866 -0.00000 0.00000 -0.00001 -0.00001 1.98866 A37 2.11414 -0.00000 0.00000 -0.00000 -0.00000 2.11414 A38 2.18038 0.00000 0.00000 0.00001 0.00001 2.18039 A39 2.07459 0.00000 0.00000 0.00000 0.00000 2.07459 A40 2.04854 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2.10990 A59 2.25183 -0.00001 0.00000 -0.00002 -0.00002 2.25181 A60 2.06681 0.00000 0.00000 0.00000 0.00000 2.06681 A61 2.08225 0.00000 0.00000 0.00000 0.00000 2.08225 A62 2.13413 -0.00000 0.00000 -0.00000 -0.00000 2.13413 A63 2.11847 0.00002 0.00000 0.00004 0.00004 2.11852 A64 2.08474 0.00003 0.00000 0.00007 0.00007 2.08481 A65 2.07997 -0.00005 0.00000 -0.00011 -0.00011 2.07986 A66 2.00136 -0.00000 0.00000 -0.00000 -0.00000 2.00136 A67 2.12466 0.00000 0.00000 0.00000 0.00000 2.12466 A68 2.15715 -0.00000 0.00000 -0.00000 -0.00000 2.15715 A69 2.10631 -0.00001 0.00000 -0.00001 -0.00001 2.10629 A70 2.09969 -0.00001 0.00000 -0.00002 -0.00002 2.09968 A71 2.07711 0.00001 0.00000 0.00003 0.00003 2.07715 A72 2.10536 -0.00001 0.00000 -0.00001 -0.00001 2.10535 A73 2.07630 -0.00001 0.00000 -0.00001 -0.00001 2.07628 A74 2.10152 0.00001 0.00000 0.00003 0.00003 2.10155 A75 2.08704 0.00005 0.00000 0.00011 0.00011 2.08715 A76 2.10302 -0.00003 0.00000 -0.00005 -0.00005 2.10297 A77 2.09310 -0.00003 0.00000 -0.00006 -0.00006 2.09305 A78 2.08773 0.00005 0.00000 0.00011 0.00011 2.08784 A79 2.10331 -0.00003 0.00000 -0.00005 -0.00005 2.10325 A80 2.09215 -0.00003 0.00000 -0.00006 -0.00006 2.09209 A81 2.09994 -0.00004 0.00000 -0.00009 -0.00009 2.09985 A82 2.09098 0.00002 0.00000 0.00005 0.00005 2.09103 A83 2.09226 0.00002 0.00000 0.00004 0.00004 2.09230 A84 3.14138 0.00000 0.00000 0.00000 0.00000 3.14138 A85 3.14154 0.00000 0.00000 0.00000 0.00000 3.14154 D1 0.00633 0.00000 0.00000 0.00000 0.00000 0.00633 D2 -3.13701 0.00000 0.00000 0.00000 0.00000 -3.13701 D3 -0.00627 -0.00000 0.00000 -0.00000 -0.00000 -0.00627 D4 3.12700 -0.00000 0.00000 -0.00000 -0.00000 3.12700 D5 -2.89477 -0.00000 0.00000 -0.00001 -0.00001 -2.89478 D6 -0.81582 -0.00000 0.00000 -0.00001 -0.00001 -0.81583 D7 1.30664 -0.00000 0.00000 -0.00001 -0.00001 1.30663 D8 3.02912 -0.00000 0.00000 -0.00001 -0.00001 3.02911 D9 0.01430 0.00000 0.00000 0.00000 0.00000 0.01431 D10 -1.02100 0.00000 0.00000 0.00000 0.00000 -1.02099 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1.25962 D48 -3.04137 0.00000 0.00000 0.00001 0.00001 -3.04137 D49 0.10184 0.00000 0.00000 0.00001 0.00001 0.10185 D50 1.18390 0.00000 0.00000 0.00000 0.00000 1.18390 D51 -1.95608 0.00000 0.00000 0.00001 0.00001 -1.95607 D52 -0.93497 0.00000 0.00000 0.00001 0.00001 -0.93496 D53 2.20824 0.00000 0.00000 0.00001 0.00001 2.20825 D54 1.10727 -0.00000 0.00000 -0.00000 -0.00000 1.10727 D55 -0.99362 -0.00000 0.00000 -0.00000 -0.00000 -0.99363 D56 -3.08660 -0.00000 0.00000 -0.00000 -0.00000 -3.08660 D57 -1.06049 -0.00000 0.00000 -0.00000 -0.00000 -1.06049 D58 3.12180 -0.00000 0.00000 -0.00000 -0.00000 3.12179 D59 1.02882 -0.00000 0.00000 -0.00000 -0.00000 1.02881 D60 -3.12721 -0.00000 0.00000 -0.00000 -0.00000 -3.12722 D61 1.05508 -0.00000 0.00000 -0.00000 -0.00000 1.05507 D62 -1.03790 -0.00000 0.00000 -0.00000 -0.00000 -1.03791 D63 1.85946 0.00000 0.00000 0.00001 0.00001 1.85947 D64 -1.28409 0.00001 0.00000 0.00001 0.00001 -1.28407 D65 -2.26060 0.00000 0.00000 0.00001 0.00001 -2.26059 D66 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0.00000 0.00000 -0.00737 D85 0.00531 0.00000 0.00000 0.00000 0.00000 0.00531 D86 -3.12709 0.00000 0.00000 0.00000 0.00000 -3.12709 D87 3.13923 0.00000 0.00000 0.00000 0.00000 3.13923 D88 0.00683 0.00000 0.00000 0.00000 0.00000 0.00683 D89 -2.96373 0.00001 0.00000 0.00003 0.00003 -2.96371 D90 0.17796 0.00001 0.00000 0.00003 0.00003 0.17799 D91 0.18581 0.00001 0.00000 0.00003 0.00003 0.18584 D92 -2.95567 0.00001 0.00000 0.00003 0.00003 -2.95565 D93 3.14090 -0.00000 0.00000 -0.00000 -0.00000 3.14090 D94 -0.00130 0.00000 0.00000 0.00000 0.00000 -0.00130 D95 -0.00252 0.00000 0.00000 0.00000 0.00000 -0.00252 D96 3.13847 0.00000 0.00000 0.00000 0.00000 3.13847 D97 3.14016 -0.00000 0.00000 -0.00000 -0.00000 3.14015 D98 -0.00082 -0.00000 0.00000 -0.00000 -0.00000 -0.00082 D99 -0.00173 -0.00000 0.00000 -0.00000 -0.00000 -0.00173 D100 3.14047 -0.00000 0.00000 -0.00000 -0.00000 3.14047 D101 -3.13354 0.00000 0.00000 0.00000 0.00000 -3.13354 D102 0.02097 0.00000 0.00000 0.00000 0.00000 0.02097 D103 0.00795 0.00000 0.00000 0.00000 0.00000 0.00795 D104 -3.12073 0.00000 0.00000 0.00000 0.00000 -3.12073 D105 3.13514 -0.00000 0.00000 -0.00000 -0.00000 3.13514 D106 -0.00376 -0.00000 0.00000 -0.00000 -0.00000 -0.00376 D107 -0.00635 -0.00000 0.00000 -0.00000 -0.00000 -0.00635 D108 3.13794 -0.00000 0.00000 -0.00000 -0.00000 3.13794 D109 -0.00425 -0.00000 0.00000 -0.00000 -0.00000 -0.00425 D110 -3.13943 0.00000 0.00000 0.00000 0.00000 -3.13943 D111 3.12459 -0.00000 0.00000 -0.00000 -0.00000 3.12459 D112 -0.01059 -0.00000 0.00000 -0.00000 -0.00000 -0.01059 D113 0.00110 -0.00000 0.00000 -0.00000 -0.00000 0.00110 D114 -3.13891 -0.00000 0.00000 -0.00000 -0.00000 -3.13891 D115 3.13995 -0.00000 0.00000 -0.00000 -0.00000 3.13995 D116 -0.00006 -0.00000 0.00000 -0.00000 -0.00000 -0.00006 D117 -0.00112 0.00000 0.00000 0.00000 0.00000 -0.00112 D118 -3.13966 0.00000 0.00000 0.00000 0.00000 -3.13966 D119 3.13410 -0.00000 0.00000 -0.00000 -0.00000 3.13410 D120 -0.00444 -0.00000 0.00000 -0.00000 -0.00000 -0.00444 D121 0.00269 0.00000 0.00000 0.00000 0.00000 0.00269 D122 3.14122 -0.00000 0.00000 -0.00000 -0.00000 3.14122 D123 -3.14048 0.00000 0.00000 0.00000 0.00000 -3.14048 D124 -0.00194 -0.00000 0.00000 -0.00000 -0.00000 -0.00194 Item Value Threshold Converged? Maximum Force 0.023292 0.000002 NO RMS Force 0.001445 0.000001 NO Maximum Displacement 0.044400 0.000006 NO RMS Displacement 0.003137 0.000004 NO Predicted change in Energy=-7.323686D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.754023 -1.552352 2.612897 2 9 0 -3.555469 -0.921645 1.741492 3 9 0 -6.939845 -0.985386 -1.488959 4 8 0 -0.784291 0.305875 -1.223238 5 7 0 -2.201392 2.003545 0.785708 6 7 0 1.568101 -1.039035 0.239293 7 7 0 -1.992183 2.742862 -0.323030 8 7 0 -3.826689 3.466197 0.768814 9 7 0 8.709583 0.785772 -1.738098 10 6 0 -1.506688 -0.180287 -0.118156 11 6 0 -0.868154 -1.539585 0.287770 12 6 0 -1.385929 0.832419 1.045983 13 6 0 -2.976779 -0.397457 -0.489768 14 6 0 -0.781140 -2.489127 -0.909716 15 6 0 0.497163 -1.351889 0.898441 16 6 0 -3.934996 -0.762653 0.453782 17 6 0 -3.421230 -0.238629 -1.802988 18 6 0 2.667039 -0.933588 1.068195 19 6 0 -5.270614 -0.966261 0.154337 20 6 0 -4.753182 -0.434011 -2.157208 21 6 0 -3.304203 2.437493 1.414852 22 6 0 2.412715 -1.174149 2.390963 23 6 0 -5.653109 -0.794525 -1.167483 24 6 0 3.971842 -0.574746 0.481114 25 6 0 -2.990586 3.608794 -0.288388 26 6 0 5.155112 -0.657860 1.226877 27 6 0 4.032552 -0.141364 -0.849444 28 6 0 6.372010 -0.308017 0.663634 29 6 0 5.245266 0.209429 -1.423637 30 6 0 6.418421 0.127923 -0.665942 31 6 0 7.679259 0.489963 -1.256109 32 1 0 -1.521266 -1.972907 1.052603 33 1 0 -0.341087 1.141525 1.129230 34 1 0 -1.715934 0.404958 1.992726 35 1 0 -0.120011 -2.068351 -1.667958 36 1 0 -1.769962 -2.646701 -1.346368 37 1 0 -0.382524 -3.454666 -0.591334 38 1 0 -1.022486 1.242396 -1.339738 39 1 0 -2.695424 0.036832 -2.559053 40 1 0 -5.980914 -1.245363 0.922268 41 1 0 -5.095457 -0.311717 -3.177597 42 1 0 -3.672827 1.982939 2.323942 43 1 0 3.091383 -1.143225 3.230344 44 1 0 -3.111950 4.366921 -1.048576 45 1 0 5.131947 -1.009517 2.252594 46 1 0 3.115882 -0.081605 -1.424166 47 1 0 7.285932 -0.375414 1.242872 48 1 0 5.289687 0.547004 -2.453001 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.441718 0.000000 3 F 8.737407 4.679089 0.000000 4 O 4.531595 4.239794 6.295141 0.000000 5 N 4.971670 3.362110 6.046549 2.987662 0.000000 6 N 2.561291 5.340539 8.681871 3.079209 4.874930 7 N 5.883041 4.487174 6.303855 2.865010 1.348947 8 N 7.040554 4.502535 5.882675 4.817893 2.186602 9 N 9.364236 12.862905 15.751307 9.519929 11.265076 10 C 3.801582 2.864508 5.660961 1.406917 2.463474 11 C 2.835108 3.117182 6.350538 2.386608 3.818277 12 C 3.566756 2.875305 6.369955 2.405947 1.450607 13 C 4.987906 2.363933 4.129156 2.416538 2.827168 14 C 3.955133 4.145215 6.366035 2.812532 5.007562 15 C 1.745142 4.161691 7.819405 2.981917 4.307418 16 C 5.222289 1.351857 3.585104 3.725733 3.281374 17 C 6.217608 3.612184 3.610666 2.754277 3.635478 18 C 2.535469 6.258840 9.941526 4.324189 5.692817 19 C 6.533320 2.337258 2.342460 4.862420 4.317233 20 C 7.371153 4.107574 2.352034 4.143890 4.595004 21 C 5.815787 3.384323 5.776341 4.225313 1.341762 22 C 1.715678 6.008726 10.127181 5.047154 5.827912 23 C 7.477762 3.588647 1.339949 4.991931 4.853711 24 C 3.981780 7.639981 11.095708 5.128461 6.696953 25 C 7.005496 4.996437 6.176124 4.080558 2.086464 26 C 4.700080 8.729756 12.400444 6.496796 7.835550 27 C 4.972670 8.056045 11.023378 4.851982 6.792379 28 C 6.075341 10.004657 13.501776 7.426291 8.880396 29 C 6.290370 9.420739 12.243724 6.033658 7.972000 30 C 6.757183 10.313866 13.429821 7.226432 8.940158 31 C 8.191407 11.713128 14.695206 8.465616 10.202314 32 H 2.790756 2.391172 6.065949 3.303851 4.043016 33 H 3.264584 3.868306 7.410956 2.535517 2.078899 34 H 3.211910 2.281860 6.429964 3.349656 2.061078 35 H 4.399535 4.974099 6.907604 2.505193 5.189698 36 H 4.821190 3.962163 5.432126 3.115190 5.133874 37 H 3.895848 4.682505 7.064102 3.834369 5.915792 38 H 5.156542 4.537957 6.324588 0.973335 2.546897 39 H 6.416640 4.489215 4.495013 2.347171 3.911452 40 H 6.950672 2.580447 2.607902 5.832188 4.985864 41 H 8.323786 5.190473 2.589806 4.773582 5.426218 42 H 5.672634 2.964731 5.832888 4.872234 2.128781 43 H 2.451913 6.815162 11.087032 6.079074 6.625094 44 H 7.961780 5.995842 6.594991 4.684079 3.127181 45 H 4.426139 8.702882 12.638353 6.986669 8.062764 46 H 4.902994 7.431957 10.096468 3.924521 6.124116 47 H 6.777019 10.866598 14.498541 8.466070 9.791718 48 H 7.116380 9.898863 12.362809 6.201909 8.290175 6 7 8 9 10 6 N 0.000000 7 N 5.224420 0.000000 8 N 7.048494 2.254053 0.000000 9 N 7.631564 10.970889 13.062443 0.000000 10 C 3.212405 2.970265 4.412025 10.388921 0.000000 11 C 2.487617 4.469437 5.834569 10.062031 1.555698 12 C 3.588785 2.427248 3.601517 10.472471 1.547700 13 C 4.647482 3.295274 4.151409 11.812258 1.531805 14 C 2.990305 5.402270 6.896282 10.073977 2.546317 15 C 1.295863 4.945282 6.475064 8.886213 2.534076 16 C 5.514206 4.082474 4.241951 12.926227 2.561824 17 C 5.450229 3.622395 4.528167 12.174163 2.550988 18 C 1.380529 6.095911 7.849601 6.880685 4.403963 19 C 6.839630 4.973287 4.702041 14.216077 3.854756 20 C 6.787333 4.591279 4.963024 13.524406 3.842113 21 C 6.099798 2.198836 1.322342 12.529977 3.526180 22 C 2.315450 6.489364 7.943194 7.780809 4.758693 23 C 7.361024 5.160290 5.023824 14.460631 4.321016 24 C 2.460084 6.871882 8.788008 5.405747 5.525307 25 C 6.531645 1.322062 1.355389 12.122915 4.072844 26 C 3.739955 8.065416 9.893959 4.848651 6.812985 27 C 2.839838 6.700246 8.797780 4.850145 5.587440 28 C 4.877703 8.957738 10.875165 3.525470 7.918421 29 C 4.224399 7.746631 9.885027 3.525982 6.888037 30 C 5.070192 8.814406 10.870368 2.613753 7.949995 31 C 6.474590 9.974115 12.055917 1.175323 9.280399 32 H 3.328329 4.934836 5.914336 10.957581 2.141116 33 H 3.031803 2.720194 4.205167 9.500672 2.159117 34 H 3.993060 3.302246 3.914643 11.079507 2.200481 35 H 2.747148 5.334944 7.092852 9.279691 2.808834 36 H 4.030083 5.490354 6.787609 11.034318 2.767854 37 H 3.214055 6.408770 7.849243 10.097663 3.494167 38 H 3.795973 2.055578 4.153894 9.750916 1.936683 39 H 5.212089 3.580076 4.910703 11.459016 2.723640 40 H 7.582655 5.776390 5.182956 15.066976 4.715460 41 H 7.523771 5.206661 5.608615 13.923210 4.717703 42 H 6.398860 3.226222 2.154565 13.086537 3.916062 43 H 3.358218 7.319206 8.669811 7.744070 5.769052 44 H 7.265387 2.101872 2.150596 12.371286 4.911176 45 H 4.093318 8.453840 10.123773 5.652271 7.097856 46 H 2.465643 5.939902 8.099096 5.669249 4.804535 47 H 5.843043 9.912572 11.767457 3.501616 8.899474 48 H 4.859441 7.898366 10.100005 3.501969 7.222961 11 12 13 14 15 11 C 0.000000 12 C 2.543498 0.000000 13 C 2.520977 2.530204 0.000000 14 C 1.530742 3.901691 3.061416 0.000000 15 C 1.507395 2.887734 3.860873 2.489338 0.000000 16 C 3.168076 3.064751 1.393497 3.845341 4.493213 17 C 3.547105 3.661453 1.395460 3.582283 4.887830 18 C 3.670679 4.421065 5.879402 4.268697 2.216337 19 C 4.441639 4.372763 2.449507 4.858673 5.828349 20 C 4.721616 4.816915 2.436657 4.642936 6.143746 21 C 4.798104 2.528261 3.430995 6.003419 5.392261 22 C 3.914213 4.501664 6.160236 4.777485 2.434861 23 C 5.056547 5.074959 2.789211 5.164706 6.511877 24 C 4.939014 5.568205 7.018361 5.309436 3.584900 25 C 5.598436 3.473288 4.011332 6.515545 6.179104 26 C 6.159472 6.711100 8.315187 6.569449 4.720808 27 C 5.221609 5.822443 7.023224 5.356049 4.125463 28 C 7.353775 7.850630 9.420095 7.642004 5.971484 29 C 6.584973 7.103513 8.297136 6.622982 5.511283 30 C 7.535538 8.020903 9.411528 7.664337 6.300669 31 C 8.919692 9.359196 10.720352 8.976265 7.721205 32 H 1.095123 2.808596 2.641870 2.159853 2.117424 33 H 2.859057 1.092782 3.454924 4.187192 2.640651 34 H 2.721554 1.089930 2.897651 4.204014 3.030143 35 H 2.159671 4.169231 3.512997 1.090447 2.735073 36 H 2.170107 4.239705 2.692447 1.092365 3.443190 37 H 2.162451 4.697523 4.010861 1.092030 2.723041 38 H 3.226766 2.447823 2.689020 3.763965 3.748212 39 H 3.732078 3.917145 2.133005 3.572851 4.906672 40 H 5.160375 5.044440 3.426020 5.651615 6.478997 41 H 5.602367 5.736574 3.423532 5.338326 6.998103 42 H 4.941697 2.861255 3.750698 6.230391 5.526477 43 H 4.949119 5.359191 7.156676 5.826490 3.494466 44 H 6.458116 4.456348 4.798941 7.242744 7.037142 45 H 6.335828 6.879778 8.581761 6.866881 4.840679 46 H 4.574819 5.215686 6.171984 4.609512 3.723683 47 H 8.291961 8.757784 10.407966 8.612727 6.867278 48 H 7.055826 7.542427 8.548728 6.960945 6.148678 16 17 18 19 20 16 C 0.000000 17 C 2.373093 0.000000 18 C 6.632766 6.767103 0.000000 19 C 1.383835 2.789407 7.990152 0.000000 20 C 2.755848 1.392027 8.106323 2.427811 0.000000 21 C 3.400367 4.186863 6.865864 4.128101 4.806733 22 C 6.649469 7.245643 1.368307 8.004952 8.519609 23 C 2.362504 2.386246 8.616406 1.386724 1.385422 24 C 7.909118 7.745168 1.475108 9.256515 9.116282 25 C 4.533462 4.157178 7.381210 5.130854 4.789937 26 C 9.123526 9.105465 2.508329 10.485286 10.472651 27 C 8.097298 7.515157 2.483865 9.393452 8.887351 28 C 10.319162 10.099336 3.779129 11.672333 11.477932 29 C 9.420556 8.686359 3.763373 10.698411 10.045950 30 C 10.451802 9.911911 4.266956 11.768757 11.284696 31 C 11.806088 11.137809 5.705370 13.107599 12.499252 32 H 2.765755 3.843435 4.315359 3.984700 4.807949 33 H 4.122901 4.471020 3.654947 5.449167 5.722724 34 H 2.942092 4.210664 4.675137 4.230327 5.210633 35 H 4.556396 3.776793 4.067169 5.573515 4.937277 36 H 3.387853 2.955334 5.334027 4.162999 3.801718 37 H 4.578128 4.587454 4.290653 5.535486 5.538860 38 H 3.964802 2.856924 4.913821 5.015677 4.170934 39 H 3.354533 1.083655 6.546346 3.873021 2.148847 40 H 2.153664 3.872017 8.654801 1.082655 3.413032 41 H 3.838870 2.167470 8.869601 3.400131 1.083191 42 H 3.332343 4.693637 7.090622 3.994734 5.204759 43 H 7.564664 8.280511 2.213347 8.911573 9.542846 44 H 5.408051 4.677166 8.122366 5.877896 5.193424 45 H 9.246952 9.497308 2.735752 10.612155 10.839434 46 H 7.328397 6.549962 2.671928 8.579487 7.910987 47 H 11.255303 11.132802 4.655775 12.617482 12.510165 48 H 9.760091 8.770394 4.633493 10.982173 10.095004 21 22 23 24 25 21 C 0.000000 22 C 6.832269 0.000000 23 C 4.757285 8.824067 0.000000 24 C 7.930087 2.537259 9.767592 0.000000 25 C 2.090772 7.697475 5.220254 8.159016 0.000000 26 C 9.009803 3.023639 11.071101 1.401141 9.319482 27 C 8.099723 3.767062 9.712868 1.400675 7.981412 28 C 10.086191 4.405663 12.173461 2.421830 10.193427 29 C 9.279802 4.948617 10.947517 2.421697 8.981856 30 C 10.207509 5.204396 12.117108 2.791994 10.039344 31 C 11.470107 6.618677 13.394395 4.230424 11.158368 32 H 4.770925 4.231480 4.836269 5.696990 5.925584 33 H 3.246717 3.812838 6.102521 4.686896 3.888046 34 H 2.643433 4.438233 5.189126 5.966204 4.134342 35 H 6.320240 4.867148 5.699849 4.857224 6.509484 36 H 5.985588 5.799209 4.305971 6.371891 6.460685 37 H 6.875938 4.680621 5.931894 5.329596 7.535664 38 H 3.771240 5.617688 5.061758 5.617902 3.252474 39 H 4.682490 7.215415 3.372762 7.353168 4.242871 40 H 4.579395 8.521452 2.162816 9.985074 5.828430 41 H 5.644231 9.387507 2.141176 9.781169 5.305508 42 H 1.081179 6.856057 4.881176 8.269143 3.151686 43 H 7.551230 1.079865 9.794316 2.942217 8.482541 44 H 3.134985 8.547269 5.754316 8.771553 1.080450 45 H 9.151629 2.727723 11.316386 2.161715 9.683023 46 H 7.458108 4.030298 8.801667 2.146147 7.224817 47 H 10.958694 5.069944 13.168304 3.406346 11.127689 48 H 9.611929 5.890952 11.099416 3.406474 9.089720 26 27 28 29 30 26 C 0.000000 27 C 2.416198 0.000000 28 C 1.385811 2.791100 0.000000 29 C 2.790258 1.386877 2.427756 0.000000 30 C 2.407523 2.408020 1.399989 1.398942 0.000000 31 C 3.722100 3.723227 2.455827 2.455827 1.438430 32 H 6.806889 6.149571 8.076320 7.528633 8.390799 33 H 5.784075 4.968871 6.883576 6.212349 7.066893 34 H 6.994811 6.435953 8.227372 7.756808 8.562301 35 H 6.180329 4.650486 7.119089 5.833881 6.969846 36 H 7.650733 6.339780 8.706391 7.574752 8.672435 37 H 6.464783 5.526073 7.556459 6.766856 7.687221 38 H 6.954222 5.263895 7.816383 6.352856 7.554016 39 H 8.743384 6.944075 9.629277 8.023311 9.308831 40 H 11.155672 10.228748 12.391135 11.560572 12.575844 41 H 11.162140 9.421776 12.093712 10.501359 11.792841 42 H 9.279541 8.599762 10.435700 9.834738 10.687085 43 H 2.916923 4.305136 4.248303 5.303624 5.278830 44 H 9.938331 8.450338 10.711312 9.341760 10.437600 45 H 1.084572 3.403675 2.134163 3.874706 3.386243 46 H 3.393899 1.083586 3.874601 2.149181 3.394933 47 H 2.149517 3.875183 1.084118 3.408317 2.156268 48 H 3.874443 2.150728 3.408210 1.084214 2.154820 31 32 33 34 35 31 C 0.000000 32 H 9.800283 0.000000 33 H 8.392874 3.331423 0.000000 34 H 9.941419 2.564366 1.782795 0.000000 35 H 8.218467 3.061712 4.263384 4.697322 0.000000 36 H 9.956635 2.504178 4.745621 4.523835 1.777708 37 H 8.999687 2.488950 4.907854 4.832395 1.774796 38 H 8.734616 4.038596 2.563256 3.505351 3.447207 39 H 10.465994 4.296716 4.512947 4.670505 3.443632 40 H 13.941199 4.520484 6.127620 4.696754 6.460400 41 H 12.943268 5.781781 6.577592 6.218283 5.488154 42 H 11.996483 4.679128 3.638105 2.535579 6.706021 43 H 6.621493 5.167926 4.627809 5.199891 5.929778 44 H 11.468395 6.865760 4.777416 5.186090 7.123767 45 H 4.587836 6.828860 5.986905 6.997267 6.638894 46 H 4.602102 5.586998 4.468390 5.937873 3.804944 47 H 2.673665 8.952927 7.777238 9.066688 8.135536 48 H 2.673175 8.064012 6.700108 8.298396 6.059802 36 37 38 39 40 36 H 0.000000 37 H 1.774223 0.000000 38 H 3.960283 4.799172 0.000000 39 H 3.086817 4.627309 2.395587 0.000000 40 H 4.984233 6.205963 5.990962 4.955610 0.000000 41 H 4.456957 6.227248 4.730971 2.502847 4.297048 42 H 6.206902 6.992316 4.582058 5.346616 4.208788 43 H 6.843932 5.658269 6.595510 8.270235 9.361850 44 H 7.147063 8.296750 3.770052 4.604857 6.604008 45 H 7.954196 6.669038 7.473487 9.247407 11.194689 46 H 5.518808 4.930517 4.345826 5.922269 9.466350 47 H 9.688762 8.464710 8.849688 10.688874 13.299203 48 H 7.827070 7.187012 6.447205 8.002094 11.900902 41 42 43 44 45 41 H 0.000000 42 H 6.128316 0.000000 43 H 10.429644 7.506597 0.000000 44 H 5.509690 4.167953 9.335535 0.000000 45 H 11.600590 9.299673 2.266665 10.381024 0.000000 46 H 8.399617 8.024788 4.774107 7.662659 4.294660 47 H 13.146991 11.261657 4.704659 11.655746 2.461966 48 H 10.445748 10.257083 6.323751 9.335506 4.958858 46 47 48 46 H 0.000000 47 H 4.958701 0.000000 48 H 2.485775 4.300619 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2892829 0.0617334 0.0598288 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3107.4128395220 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : TetraHydroFuran, Eps= 7.425700 Eps(inf)= 1.974025 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-44069.chk" B after Tr= 0.000428 0.000145 -0.000221 Rot= 1.000000 -0.000005 -0.000012 -0.000010 Ang= -0.00 deg. ExpMin= 1.17D-01 ExpMax= 2.19D+04 ExpMxC= 3.30D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 1009 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 1009 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= 41359107. Iteration 1 A*A^-1 deviation from unit magnitude is 4.00D-15 for 185. Iteration 1 A*A^-1 deviation from orthogonality is 3.55D-15 for 3607 846. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 185. Iteration 1 A^-1*A deviation from orthogonality is 2.07D-15 for 820 242. Error on total polarization charges = 0.00946 SCF Done: E(RM062X) = -1794.87932466 A.U. after 10 cycles NFock= 10 Conv=0.84D-08 -V/T= 2.0070 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000038741 0.000000603 0.000002581 2 9 0.000002082 -0.000003266 -0.000000186 3 9 0.000002768 0.000001702 0.000001076 4 8 0.000004595 -0.000002064 0.000005282 5 7 0.000009049 0.000004582 0.000013352 6 7 0.000003283 0.000006804 -0.000011959 7 7 -0.000000627 -0.000001459 0.000000496 8 7 0.000000787 -0.000004213 0.000005862 9 7 -0.035992253 -0.010330164 0.016838546 10 6 0.000001477 0.000003353 -0.000005378 11 6 -0.000000987 -0.000002121 -0.000004023 12 6 -0.000001737 -0.000003363 -0.000002651 13 6 -0.000003066 0.000006647 0.000006152 14 6 0.000007443 -0.000002556 -0.000001768 15 6 0.000018991 0.000000291 -0.000017471 16 6 -0.000001950 0.000002627 0.000000148 17 6 0.000001155 -0.000004976 -0.000001828 18 6 0.000013705 0.000000989 -0.000043771 19 6 0.000000848 -0.000000390 0.000000367 20 6 0.000000608 0.000002491 0.000000260 21 6 -0.000006411 -0.000004373 0.000000475 22 6 -0.000012216 -0.000001552 0.000027578 23 6 -0.000002650 0.000000228 -0.000000207 24 6 -0.000100279 -0.000023271 0.000046825 25 6 0.000000136 -0.000000895 0.000003912 26 6 0.000168575 0.000017772 -0.000007695 27 6 0.000101750 0.000058067 -0.000114444 28 6 -0.000012439 -0.000137124 0.000418347 29 6 -0.000373755 0.000029167 -0.000246189 30 6 0.000899909 0.000257617 -0.000414977 31 6 0.035218771 0.010113294 -0.016478454 32 1 -0.000006411 0.000001479 -0.000006490 33 1 0.000000057 0.000002214 -0.000000701 34 1 0.000002726 -0.000003300 0.000002134 35 1 -0.000002325 0.000003249 -0.000003666 36 1 0.000000502 0.000000825 0.000000492 37 1 0.000001774 0.000001218 -0.000004669 38 1 -0.000005004 0.000001918 -0.000001528 39 1 -0.000000990 0.000003347 0.000000461 40 1 0.000000329 -0.000001295 -0.000000150 41 1 -0.000000294 0.000003050 0.000000751 42 1 0.000001252 -0.000001517 0.000004401 43 1 0.000001769 -0.000003886 0.000003282 44 1 -0.000000370 0.000000952 0.000005802 45 1 0.000019658 0.000002120 -0.000013154 46 1 0.000013127 0.000005864 -0.000010914 47 1 -0.000009513 -0.000000968 -0.000006823 48 1 -0.000002589 0.000000282 0.000010513 ------------------------------------------------------------------- Cartesian Forces: Max 0.035992253 RMS 0.004788144 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.041057747 RMS 0.002547127 Search for a local minimum. Step number 223 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 63 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Use linear search instead of GDIIS. Skip linear search -- no minimum in search direction. Steepest descent instead of Quadratic search. Steepest descent step scaled to max of 0.05000. Iteration 1 RMS(Cart)= 0.00313865 RMS(Int)= 0.00000014 Iteration 2 RMS(Cart)= 0.00000028 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29784 0.00002 0.00000 0.00002 0.00002 3.29787 R2 3.24216 -0.00004 0.00000 -0.00005 -0.00005 3.24212 R3 2.55464 0.00000 0.00000 0.00000 0.00000 2.55464 R4 2.53214 -0.00000 0.00000 -0.00000 -0.00000 2.53213 R5 2.65869 -0.00000 0.00000 -0.00000 -0.00000 2.65869 R6 1.83934 0.00000 0.00000 0.00000 0.00000 1.83934 R7 2.54914 0.00000 0.00000 0.00000 0.00000 2.54914 R8 2.74125 -0.00000 0.00000 -0.00001 -0.00001 2.74124 R9 2.53556 0.00000 0.00000 0.00000 0.00000 2.53556 R10 2.44883 -0.00002 0.00000 -0.00003 -0.00003 2.44880 R11 2.60882 -0.00002 0.00000 -0.00002 -0.00002 2.60880 R12 2.49833 -0.00000 0.00000 -0.00000 -0.00000 2.49833 R13 2.49886 -0.00000 0.00000 -0.00000 -0.00000 2.49886 R14 2.56131 0.00000 0.00000 0.00000 0.00000 2.56132 R15 2.22104 -0.04106 0.00000 -0.05000 -0.05000 2.17104 R16 2.93984 -0.00000 0.00000 -0.00000 -0.00000 2.93984 R17 2.92473 0.00000 0.00000 0.00000 0.00000 2.92473 R18 2.89469 -0.00000 0.00000 -0.00000 -0.00000 2.89469 R19 2.89268 0.00000 0.00000 0.00000 0.00000 2.89268 R20 2.84856 -0.00000 0.00000 -0.00001 -0.00001 2.84856 R21 2.06948 -0.00000 0.00000 -0.00000 -0.00000 2.06948 R22 2.06506 0.00000 0.00000 0.00000 0.00000 2.06506 R23 2.05967 0.00000 0.00000 0.00000 0.00000 2.05967 R24 2.63333 -0.00000 0.00000 -0.00000 -0.00000 2.63333 R25 2.63704 0.00000 0.00000 0.00000 0.00000 2.63704 R26 2.06065 0.00000 0.00000 0.00000 0.00000 2.06065 R27 2.06427 -0.00000 0.00000 -0.00000 -0.00000 2.06427 R28 2.06364 -0.00000 0.00000 -0.00000 -0.00000 2.06364 R29 2.61507 -0.00000 0.00000 -0.00000 -0.00000 2.61507 R30 2.63055 -0.00000 0.00000 -0.00000 -0.00000 2.63055 R31 2.04781 -0.00000 0.00000 -0.00000 -0.00000 2.04781 R32 2.58573 0.00001 0.00000 0.00002 0.00002 2.58574 R33 2.78755 -0.00008 0.00000 -0.00010 -0.00010 2.78746 R34 2.62053 0.00000 0.00000 0.00000 0.00000 2.62053 R35 2.04592 -0.00000 0.00000 -0.00000 -0.00000 2.04592 R36 2.61807 0.00000 0.00000 0.00000 0.00000 2.61807 R37 2.04693 -0.00000 0.00000 -0.00000 -0.00000 2.04693 R38 2.04313 0.00000 0.00000 0.00000 0.00000 2.04313 R39 2.04065 0.00000 0.00000 0.00001 0.00001 2.04065 R40 2.64777 0.00013 0.00000 0.00015 0.00015 2.64793 R41 2.64689 0.00012 0.00000 0.00015 0.00015 2.64704 R42 2.04175 -0.00000 0.00000 -0.00000 -0.00000 2.04175 R43 2.61880 -0.00016 0.00000 -0.00019 -0.00019 2.61861 R44 2.04954 -0.00001 0.00000 -0.00002 -0.00002 2.04953 R45 2.62082 -0.00015 0.00000 -0.00019 -0.00019 2.62063 R46 2.04768 -0.00001 0.00000 -0.00001 -0.00001 2.04767 R47 2.64560 0.00030 0.00000 0.00037 0.00037 2.64597 R48 2.04869 -0.00001 0.00000 -0.00001 -0.00001 2.04867 R49 2.64362 0.00031 0.00000 0.00038 0.00038 2.64399 R50 2.04887 -0.00001 0.00000 -0.00001 -0.00001 2.04885 R51 2.71824 -0.00088 0.00000 -0.00107 -0.00107 2.71717 A1 1.56069 0.00000 0.00000 0.00001 0.00001 1.56070 A2 1.87637 -0.00000 0.00000 -0.00000 -0.00000 1.87637 A3 2.09759 -0.00000 0.00000 -0.00000 -0.00000 2.09759 A4 1.91305 0.00000 0.00000 0.00000 0.00000 1.91305 A5 2.26401 0.00000 0.00000 0.00000 0.00000 2.26401 A6 1.95076 -0.00002 0.00000 -0.00003 -0.00003 1.95074 A7 1.79294 -0.00000 0.00000 -0.00000 -0.00000 1.79294 A8 1.79177 0.00000 0.00000 0.00000 0.00000 1.79177 A9 1.87143 -0.00000 0.00000 -0.00000 -0.00000 1.87143 A10 1.90143 -0.00000 0.00000 -0.00000 -0.00000 1.90142 A11 1.92966 0.00000 0.00000 0.00000 0.00000 1.92967 A12 1.92137 0.00000 0.00000 0.00000 0.00000 1.92137 A13 1.91064 -0.00000 0.00000 -0.00000 -0.00000 1.91063 A14 1.92850 -0.00000 0.00000 -0.00000 -0.00000 1.92850 A15 1.94036 0.00000 0.00000 0.00000 0.00000 1.94037 A16 1.94838 -0.00000 0.00000 -0.00000 -0.00000 1.94837 A17 1.85790 0.00000 0.00000 0.00000 0.00000 1.85790 A18 1.92056 -0.00000 0.00000 -0.00000 -0.00000 1.92056 A19 1.91219 -0.00000 0.00000 -0.00000 -0.00000 1.91219 A20 1.88232 0.00000 0.00000 0.00000 0.00000 1.88232 A21 1.92777 -0.00000 0.00000 -0.00000 -0.00000 1.92777 A22 1.89948 -0.00000 0.00000 -0.00000 -0.00000 1.89948 A23 1.87788 0.00000 0.00000 0.00000 0.00000 1.87788 A24 1.89335 0.00000 0.00000 0.00000 0.00000 1.89335 A25 1.95316 0.00000 0.00000 0.00000 0.00000 1.95316 A26 1.91161 -0.00000 0.00000 -0.00000 -0.00000 1.91161 A27 2.13273 -0.00000 0.00000 -0.00000 -0.00000 2.13272 A28 2.11511 0.00000 0.00000 0.00000 0.00000 2.11511 A29 2.03535 0.00000 0.00000 0.00000 0.00000 2.03535 A30 1.91672 0.00000 0.00000 0.00000 0.00000 1.91672 A31 1.92915 -0.00000 0.00000 -0.00000 -0.00000 1.92914 A32 1.91892 0.00000 0.00000 0.00000 0.00000 1.91892 A33 1.90343 0.00000 0.00000 0.00000 0.00000 1.90343 A34 1.89927 -0.00000 0.00000 -0.00000 -0.00000 1.89927 A35 1.89592 0.00000 0.00000 0.00000 0.00000 1.89592 A36 1.98866 0.00001 0.00000 0.00001 0.00001 1.98866 A37 2.11414 0.00000 0.00000 0.00000 0.00000 2.11414 A38 2.18039 -0.00001 0.00000 -0.00001 -0.00001 2.18038 A39 2.07459 -0.00000 0.00000 -0.00000 -0.00000 2.07459 A40 2.04854 0.00000 0.00000 0.00000 0.00000 2.04854 A41 2.16002 -0.00000 0.00000 -0.00000 -0.00000 2.16002 A42 2.12733 -0.00000 0.00000 -0.00000 -0.00000 2.12733 A43 2.06257 0.00000 0.00000 0.00000 0.00000 2.06257 A44 2.09325 0.00000 0.00000 0.00000 0.00000 2.09325 A45 2.00320 0.00003 0.00000 0.00004 0.00004 2.00324 A46 2.07572 -0.00002 0.00000 -0.00003 -0.00003 2.07569 A47 2.20424 -0.00001 0.00000 -0.00001 -0.00001 2.20423 A48 2.04233 -0.00000 0.00000 -0.00000 -0.00000 2.04233 A49 2.11491 0.00000 0.00000 0.00000 0.00000 2.11491 A50 2.12594 0.00000 0.00000 0.00000 0.00000 2.12595 A51 2.06721 -0.00000 0.00000 -0.00000 -0.00000 2.06721 A52 2.12494 -0.00000 0.00000 -0.00000 -0.00000 2.12494 A53 2.09104 0.00000 0.00000 0.00000 0.00000 2.09104 A54 1.92546 -0.00000 0.00000 -0.00000 -0.00000 1.92546 A55 2.13947 0.00000 0.00000 0.00000 0.00000 2.13947 A56 2.21823 0.00000 0.00000 0.00000 0.00000 2.21823 A57 1.92144 -0.00002 0.00000 -0.00002 -0.00002 1.92141 A58 2.10990 0.00001 0.00000 0.00001 0.00001 2.10991 A59 2.25181 0.00001 0.00000 0.00002 0.00002 2.25183 A60 2.06681 -0.00000 0.00000 -0.00000 -0.00000 2.06681 A61 2.08225 -0.00000 0.00000 -0.00000 -0.00000 2.08225 A62 2.13413 0.00000 0.00000 0.00000 0.00000 2.13413 A63 2.11852 -0.00004 0.00000 -0.00004 -0.00004 2.11847 A64 2.08481 -0.00006 0.00000 -0.00007 -0.00007 2.08474 A65 2.07986 0.00009 0.00000 0.00011 0.00011 2.07997 A66 2.00136 0.00000 0.00000 0.00000 0.00000 2.00136 A67 2.12466 -0.00000 0.00000 -0.00000 -0.00000 2.12466 A68 2.15715 0.00000 0.00000 0.00000 0.00000 2.15715 A69 2.10629 0.00001 0.00000 0.00001 0.00001 2.10631 A70 2.09968 0.00001 0.00000 0.00002 0.00002 2.09969 A71 2.07715 -0.00002 0.00000 -0.00003 -0.00003 2.07711 A72 2.10535 0.00001 0.00000 0.00001 0.00001 2.10536 A73 2.07628 0.00001 0.00000 0.00001 0.00001 2.07630 A74 2.10155 -0.00002 0.00000 -0.00003 -0.00003 2.10152 A75 2.08715 -0.00009 0.00000 -0.00011 -0.00011 2.08704 A76 2.10297 0.00004 0.00000 0.00005 0.00005 2.10302 A77 2.09305 0.00005 0.00000 0.00006 0.00006 2.09310 A78 2.08784 -0.00009 0.00000 -0.00011 -0.00011 2.08773 A79 2.10325 0.00005 0.00000 0.00005 0.00005 2.10331 A80 2.09209 0.00005 0.00000 0.00006 0.00006 2.09215 A81 2.09985 0.00007 0.00000 0.00009 0.00009 2.09994 A82 2.09103 -0.00004 0.00000 -0.00005 -0.00005 2.09098 A83 2.09230 -0.00003 0.00000 -0.00004 -0.00004 2.09226 A84 3.14138 -0.00000 0.00000 -0.00000 -0.00000 3.14138 A85 3.14154 -0.00000 0.00000 -0.00000 -0.00000 3.14154 D1 0.00633 -0.00000 0.00000 -0.00000 -0.00000 0.00633 D2 -3.13701 -0.00000 0.00000 -0.00000 -0.00000 -3.13701 D3 -0.00627 0.00000 0.00000 0.00000 0.00000 -0.00627 D4 3.12700 -0.00000 0.00000 -0.00000 -0.00000 3.12700 D5 -2.89478 -0.00000 0.00000 -0.00001 -0.00001 -2.89478 D6 -0.81583 -0.00000 0.00000 -0.00000 -0.00000 -0.81583 D7 1.30663 -0.00000 0.00000 -0.00000 -0.00000 1.30663 D8 3.02911 -0.00000 0.00000 -0.00000 -0.00000 3.02911 D9 0.01431 0.00000 0.00000 0.00000 0.00000 0.01431 D10 -1.02099 0.00000 0.00000 0.00000 0.00000 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3.13968 -0.00000 0.00000 -0.00000 -0.00000 3.13968 D30 -0.92467 0.00000 0.00000 0.00001 0.00001 -0.92467 D31 1.22725 0.00000 0.00000 0.00000 0.00000 1.22725 D32 -3.00612 0.00000 0.00000 0.00001 0.00001 -3.00612 D33 -2.99074 0.00001 0.00000 0.00001 0.00001 -2.99073 D34 -0.83881 0.00000 0.00000 0.00001 0.00001 -0.83881 D35 1.21100 0.00000 0.00000 0.00001 0.00001 1.21101 D36 1.16929 0.00001 0.00000 0.00001 0.00001 1.16930 D37 -2.96198 0.00000 0.00000 0.00001 0.00001 -2.96197 D38 -0.91216 0.00000 0.00000 0.00001 0.00001 -0.91215 D39 1.29103 0.00000 0.00000 0.00000 0.00000 1.29104 D40 -0.78944 0.00000 0.00000 0.00000 0.00000 -0.78944 D41 -2.90040 0.00000 0.00000 0.00000 0.00000 -2.90039 D42 -2.94463 0.00000 0.00000 0.00000 0.00000 -2.94463 D43 1.25808 0.00000 0.00000 0.00000 0.00000 1.25808 D44 -0.85288 0.00000 0.00000 0.00000 0.00000 -0.85288 D45 -0.83213 0.00000 0.00000 0.00000 0.00000 -0.83213 D46 -2.91261 0.00000 0.00000 0.00000 0.00000 -2.91261 D47 1.25962 0.00000 0.00000 0.00000 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0.00000 0.02097 D103 0.00795 0.00000 0.00000 0.00000 0.00000 0.00795 D104 -3.12073 0.00000 0.00000 0.00000 0.00000 -3.12073 D105 3.13514 -0.00000 0.00000 -0.00000 -0.00000 3.13514 D106 -0.00376 -0.00000 0.00000 -0.00000 -0.00000 -0.00376 D107 -0.00635 -0.00000 0.00000 -0.00000 -0.00000 -0.00635 D108 3.13794 -0.00000 0.00000 -0.00000 -0.00000 3.13794 D109 -0.00425 0.00000 0.00000 0.00000 0.00000 -0.00425 D110 -3.13943 0.00000 0.00000 0.00000 0.00000 -3.13943 D111 3.12459 -0.00000 0.00000 -0.00000 -0.00000 3.12459 D112 -0.01059 -0.00000 0.00000 -0.00000 -0.00000 -0.01059 D113 0.00110 0.00000 0.00000 0.00000 0.00000 0.00110 D114 -3.13891 0.00000 0.00000 0.00000 0.00000 -3.13891 D115 3.13995 0.00000 0.00000 0.00000 0.00000 3.13995 D116 -0.00006 0.00000 0.00000 0.00000 0.00000 -0.00006 D117 -0.00112 -0.00000 0.00000 -0.00000 -0.00000 -0.00112 D118 -3.13966 -0.00000 0.00000 -0.00000 -0.00000 -3.13966 D119 3.13410 -0.00000 0.00000 -0.00000 -0.00000 3.13410 D120 -0.00444 -0.00000 0.00000 -0.00000 -0.00000 -0.00444 D121 0.00269 0.00000 0.00000 0.00000 0.00000 0.00269 D122 3.14122 0.00000 0.00000 0.00000 0.00000 3.14122 D123 -3.14048 -0.00000 0.00000 -0.00000 -0.00000 -3.14048 D124 -0.00194 0.00000 0.00000 0.00000 0.00000 -0.00194 Item Value Threshold Converged? Maximum Force 0.041058 0.000002 NO RMS Force 0.002547 0.000001 NO Maximum Displacement 0.044420 0.000006 NO RMS Displacement 0.003139 0.000004 NO Predicted change in Energy=-1.965499D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.754811 -1.552196 2.612595 2 9 0 -3.554747 -0.921644 1.741481 3 9 0 -6.939352 -0.985537 -1.488725 4 8 0 -0.783837 0.305995 -1.223438 5 7 0 -2.200875 2.003596 0.785604 6 7 0 1.568688 -1.038812 0.238931 7 7 0 -1.991773 2.742917 -0.323152 8 7 0 -3.826240 3.466172 0.768814 9 7 0 8.686077 0.779548 -1.727831 10 6 0 -1.506138 -0.180200 -0.118310 11 6 0 -0.867519 -1.539474 0.287563 12 6 0 -1.385343 0.832509 1.045823 13 6 0 -2.976245 -0.397433 -0.489821 14 6 0 -0.780539 -2.489004 -0.909934 15 6 0 0.497826 -1.351722 0.898146 16 6 0 -3.934377 -0.762670 0.453798 17 6 0 -3.420796 -0.238627 -1.803010 18 6 0 2.667651 -0.933332 1.067775 19 6 0 -5.270006 -0.966337 0.154450 20 6 0 -4.752763 -0.434067 -2.157133 21 6 0 -3.303664 2.437496 1.414821 22 6 0 2.413448 -1.173920 2.390569 23 6 0 -5.652603 -0.794620 -1.167343 24 6 0 3.972350 -0.574430 0.480625 25 6 0 -2.990214 3.608803 -0.288446 26 6 0 5.155716 -0.657530 1.226388 27 6 0 4.032852 -0.141003 -0.850009 28 6 0 6.372504 -0.307660 0.663172 29 6 0 5.245368 0.209858 -1.424340 30 6 0 6.418727 0.128364 -0.666589 31 6 0 7.678999 0.490337 -1.256619 32 1 0 -1.520563 -1.972830 1.052436 33 1 0 -0.340509 1.141663 1.128998 34 1 0 -1.715263 0.405033 1.992588 35 1 0 -0.119478 -2.068194 -1.668216 36 1 0 -1.769382 -2.646619 -1.346520 37 1 0 -0.381859 -3.454528 -0.591584 38 1 0 -1.022082 1.242507 -1.339921 39 1 0 -2.695055 0.036865 -2.559128 40 1 0 -5.980239 -1.245469 0.922433 41 1 0 -5.095117 -0.311791 -3.177498 42 1 0 -3.672207 1.982929 2.323938 43 1 0 3.092175 -1.142974 3.229907 44 1 0 -3.111664 4.366922 -1.048628 45 1 0 5.132615 -1.009213 2.252091 46 1 0 3.116110 -0.081292 -1.424614 47 1 0 7.286465 -0.375028 1.242338 48 1 0 5.289668 0.547454 -2.453694 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.441703 0.000000 3 F 8.737395 4.679089 0.000000 4 O 4.531607 4.239786 6.295141 0.000000 5 N 4.971684 3.362097 6.046541 2.987658 0.000000 6 N 2.561297 5.340503 8.681842 3.079189 4.874906 7 N 5.883055 4.487160 6.303846 2.864998 1.348948 8 N 7.040566 4.502523 5.882658 4.817883 2.186600 9 N 9.337094 12.836197 15.726625 9.495153 11.240168 10 C 3.801593 2.864500 5.660956 1.406916 2.463470 11 C 2.835117 3.117175 6.350528 2.386605 3.818276 12 C 3.566771 2.875292 6.369948 2.405945 1.450604 13 C 4.987910 2.363931 4.129152 2.416539 2.827163 14 C 3.955138 4.145220 6.366034 2.812529 5.007560 15 C 1.745155 4.161674 7.819391 2.981913 4.307414 16 C 5.222283 1.351857 3.585100 3.725731 3.281364 17 C 6.217614 3.612184 3.610663 2.754282 3.635477 18 C 2.535433 6.258774 9.941475 4.324160 5.692777 19 C 6.533309 2.337259 2.342458 4.862419 4.317224 20 C 7.371153 4.107574 2.352033 4.143894 4.595001 21 C 5.815800 3.384312 5.776327 4.225309 1.341763 22 C 1.715654 6.008686 10.127156 5.047161 5.827907 23 C 7.477754 3.588648 1.339947 4.991932 4.853704 24 C 3.981694 7.639863 11.095612 5.128381 6.696860 25 C 7.005509 4.996424 6.176109 4.080546 2.086463 26 C 4.699996 8.729676 12.400407 6.496793 7.835516 27 C 4.972590 8.055860 11.023178 4.851778 6.792193 28 C 6.075163 10.004501 13.501692 7.426243 8.880300 29 C 6.290214 9.420443 12.243387 6.033317 7.971693 30 C 6.757017 10.313655 13.429630 7.226241 8.939961 31 C 8.190675 11.712359 14.694498 8.464909 10.201596 32 H 2.790763 2.391167 6.065931 3.303848 4.043017 33 H 3.264608 3.868294 7.410950 2.535515 2.078896 34 H 3.211919 2.281847 6.429956 3.349655 2.061076 35 H 4.399544 4.974101 6.907608 2.505189 5.189694 36 H 4.821193 3.962173 5.432128 3.115185 5.133872 37 H 3.895850 4.682512 7.064100 3.834365 5.915791 38 H 5.156559 4.537949 6.324588 0.973337 2.546893 39 H 6.416651 4.489215 4.495011 2.347180 3.911454 40 H 6.950656 2.580448 2.607901 5.832186 4.985854 41 H 8.323788 5.190474 2.589805 4.773588 5.426217 42 H 5.672646 2.964725 5.832874 4.872234 2.128783 43 H 2.451899 6.815128 11.087011 6.079084 6.625096 44 H 7.961793 5.995829 6.594975 4.684065 3.127180 45 H 4.426055 8.702795 12.638301 6.986664 8.062734 46 H 4.902892 7.431734 10.096241 3.924289 6.123900 47 H 6.776860 10.866453 14.498459 8.466027 9.791633 48 H 7.116232 9.898557 12.362450 6.201556 8.289852 6 7 8 9 10 6 N 0.000000 7 N 5.224395 0.000000 8 N 7.048468 2.254053 0.000000 9 N 7.604723 10.947348 13.038760 0.000000 10 C 3.212381 2.970255 4.412016 10.363056 0.000000 11 C 2.487596 4.469429 5.834562 10.035481 1.555697 12 C 3.588763 2.427243 3.601512 10.446505 1.547700 13 C 4.647458 3.295264 4.151397 11.786760 1.531804 14 C 2.990287 5.402259 6.896275 10.048344 2.546319 15 C 1.295848 4.945275 6.475058 8.859205 2.534072 16 C 5.514177 4.082463 4.241937 12.900147 2.561820 17 C 5.450208 3.622387 4.528156 12.149844 2.550988 18 C 1.380517 6.095877 7.849562 6.853526 4.403921 19 C 6.839600 4.973277 4.702025 14.190256 3.854752 20 C 6.787311 4.591273 4.963011 13.500355 3.842111 21 C 6.099775 2.198839 1.322340 12.505157 3.526176 22 C 2.315475 6.489367 7.943189 7.753910 4.758689 23 C 7.360998 5.160281 5.023808 14.435716 4.321013 24 C 2.460012 6.871799 8.787919 5.378639 5.525213 25 C 6.531618 1.322061 1.355390 12.100094 4.072833 26 C 3.739949 8.065403 9.893928 4.822453 6.812955 27 C 2.839710 6.700051 8.797592 4.823949 5.587247 28 C 4.877624 8.957678 10.875079 3.500219 7.918331 29 C 4.224171 7.746304 9.884714 3.500733 6.887721 30 C 5.070023 8.814213 10.870174 2.586726 7.949799 31 C 6.473861 9.973431 12.055227 1.148864 9.279662 32 H 3.328311 4.934831 5.914332 10.930735 2.141116 33 H 3.031786 2.720189 4.205162 9.474801 2.159118 34 H 3.993036 3.302244 3.914641 11.053039 2.200483 35 H 2.747133 5.334930 7.092841 9.254782 2.808835 36 H 4.030063 5.490341 6.787600 11.009116 2.767855 37 H 3.214043 6.408760 7.849237 10.072036 3.494169 38 H 3.795955 2.055566 4.153884 9.726929 1.936682 39 H 5.212075 3.580071 4.910694 11.435594 2.723643 40 H 7.582624 5.776380 5.182940 15.040792 4.715455 41 H 7.523752 5.206657 5.608603 13.900139 4.717702 42 H 6.398840 3.226225 2.154564 13.061092 3.916063 43 H 3.358244 7.319215 8.669813 7.717965 5.769054 44 H 7.265361 2.101871 2.150597 12.349788 4.911163 45 H 4.093319 8.453831 10.123747 5.627302 7.097824 46 H 2.465510 5.939684 8.098879 5.644247 4.804309 47 H 5.842979 9.912520 11.767380 3.480498 8.899393 48 H 4.859235 7.898016 10.099666 3.480853 7.222637 11 12 13 14 15 11 C 0.000000 12 C 2.543502 0.000000 13 C 2.520974 2.530203 0.000000 14 C 1.530742 3.901694 3.061419 0.000000 15 C 1.507392 2.887733 3.860867 2.489334 0.000000 16 C 3.168071 3.064745 1.393496 3.845346 4.493201 17 C 3.547100 3.661454 1.395461 3.582281 4.887824 18 C 3.670636 4.421022 5.879358 4.268661 2.216295 19 C 4.441632 4.372756 2.449506 4.858677 5.828336 20 C 4.721609 4.816914 2.436655 4.642934 6.143738 21 C 4.798104 2.528260 3.430989 6.003419 5.392259 22 C 3.914207 4.501657 6.160225 4.777481 2.434861 23 C 5.056539 5.074954 2.789209 5.164708 6.511866 24 C 4.938919 5.568106 7.018267 5.309351 3.584804 25 C 5.598426 3.473282 4.011318 6.515532 6.179096 26 C 6.159430 6.711056 8.315156 6.569421 4.720760 27 C 5.221440 5.822263 7.023029 5.355879 4.125324 28 C 7.353665 7.850516 9.420009 7.641921 5.971358 29 C 6.584692 7.103220 8.296810 6.622691 5.511046 30 C 7.535348 8.020703 9.411334 7.664154 6.300485 31 C 8.918947 9.358452 10.719625 8.975548 7.720456 32 H 1.095122 2.808604 2.641863 2.159853 2.117422 33 H 2.859064 1.092782 3.454923 4.187196 2.640657 34 H 2.721560 1.089930 2.897651 4.204021 3.030141 35 H 2.159672 4.169232 3.513001 1.090447 2.735071 36 H 2.170104 4.239707 2.692450 1.092364 3.443184 37 H 2.162452 4.697528 4.010863 1.092030 2.723038 38 H 3.226765 2.447822 2.689020 3.763962 3.748212 39 H 3.732075 3.917150 2.133006 3.572846 4.906670 40 H 5.160368 5.044431 3.426019 5.651621 6.478982 41 H 5.602360 5.736574 3.423530 5.338323 6.998096 42 H 4.941701 2.861256 3.750696 6.230397 5.526477 43 H 4.949119 5.359191 7.156670 5.826491 3.494471 44 H 6.458104 4.456342 4.798925 7.242728 7.037133 45 H 6.335784 6.879739 8.581723 6.866846 4.840635 46 H 4.574620 5.215474 6.171756 4.609322 3.723522 47 H 8.291863 8.757683 10.407886 8.612649 6.867169 48 H 7.055546 7.542125 8.548388 6.960654 6.148451 16 17 18 19 20 16 C 0.000000 17 C 2.373093 0.000000 18 C 6.632712 6.767068 0.000000 19 C 1.383834 2.789408 7.990097 0.000000 20 C 2.755848 1.392027 8.106284 2.427812 0.000000 21 C 3.400356 4.186859 6.865823 4.128088 4.806726 22 C 6.649443 7.245639 1.368315 8.004923 8.519599 23 C 2.362503 2.386245 8.616358 1.386724 1.385422 24 C 7.909013 7.745086 1.475058 9.256410 9.116198 25 C 4.533448 4.157166 7.381176 5.130840 4.789924 26 C 9.123472 9.105454 2.508324 10.485232 10.472636 27 C 8.097106 7.514959 2.483839 9.393258 8.887153 28 C 10.319044 10.099284 3.779035 11.672219 11.477878 29 C 9.420241 8.686019 3.763263 10.698089 10.045609 30 C 10.451601 9.911727 4.266824 11.768558 11.284513 31 C 11.805341 11.137117 5.704670 13.106860 12.498567 32 H 2.765746 3.843425 4.315313 3.984687 4.807935 33 H 4.122895 4.471022 3.654912 5.449161 5.722724 34 H 2.942086 4.210666 4.675087 4.230320 5.210632 35 H 4.556401 3.776795 4.067143 5.573521 4.937281 36 H 3.387863 2.955330 5.333988 4.163007 3.801716 37 H 4.578134 4.587451 4.290619 5.535490 5.538857 38 H 3.964799 2.856928 4.913797 5.015676 4.170938 39 H 3.354534 1.083655 6.546321 3.873021 2.148846 40 H 2.153663 3.872018 8.654742 1.082655 3.413033 41 H 3.838870 2.167469 8.869567 3.400132 1.083191 42 H 3.332336 4.693636 7.090579 3.994722 5.204754 43 H 7.564644 8.280512 2.213365 8.911549 9.542841 44 H 5.408037 4.677151 8.122336 5.877882 5.193408 45 H 9.246890 9.497288 2.735765 10.612090 10.839407 46 H 7.328170 6.549738 2.671907 8.579259 7.910765 47 H 11.255192 11.132753 4.655708 12.617374 12.510112 48 H 9.759762 8.770034 4.633406 10.981836 10.094641 21 22 23 24 25 21 C 0.000000 22 C 6.832261 0.000000 23 C 4.757274 8.824047 0.000000 24 C 7.929994 2.537213 9.767498 0.000000 25 C 2.090773 7.697475 5.220241 8.158934 0.000000 26 C 9.009762 3.023575 11.071066 1.401222 9.319468 27 C 8.099542 3.767059 9.712670 1.400752 7.981218 28 C 10.086084 4.405500 12.173378 2.421823 10.193368 29 C 9.279502 4.948550 10.947183 2.421688 8.981531 30 C 10.207313 5.204269 12.116916 2.791912 10.039154 31 C 11.469391 6.617988 13.393682 4.229775 11.157702 32 H 4.770927 4.231466 4.836254 5.696893 5.925577 33 H 3.246716 3.812843 6.102517 4.686802 3.888041 34 H 2.643433 4.438214 5.189121 5.966098 4.134339 35 H 6.320237 4.867154 5.699854 4.857150 6.509469 36 H 5.985586 5.799202 4.305974 6.371806 6.460670 37 H 6.875940 4.680615 5.931893 5.329515 7.535652 38 H 3.771236 5.617699 5.061759 5.617828 3.252461 39 H 4.682489 7.215422 3.372762 7.353100 4.242860 40 H 4.579380 8.521416 2.162816 9.984965 5.828416 41 H 5.644224 9.387502 2.141177 9.781094 5.305497 42 H 1.081179 6.856043 4.881166 8.269047 3.151687 43 H 7.551229 1.079868 9.794300 2.942193 8.482549 44 H 3.134985 8.547273 5.754301 8.771478 1.080450 45 H 9.151592 2.727668 11.316338 2.161791 9.683013 46 H 7.457894 4.030284 8.801440 2.146221 7.224601 47 H 10.958598 5.069808 13.168223 3.406365 11.127638 48 H 9.611609 5.890896 11.099062 3.406491 9.089368 26 27 28 29 30 26 C 0.000000 27 C 2.416413 0.000000 28 C 1.385711 2.791320 0.000000 29 C 2.790476 1.386779 2.428161 0.000000 30 C 2.407527 2.408028 1.400185 1.399142 0.000000 31 C 3.721543 3.722676 2.455469 2.455475 1.437862 32 H 6.806833 6.149415 8.076189 7.528371 8.390613 33 H 5.784036 4.968701 6.883464 6.212070 7.066695 34 H 6.994745 6.435786 8.227227 7.756538 8.562100 35 H 6.180322 4.650309 7.119037 5.833573 6.969666 36 H 7.650706 6.339602 8.706314 7.574446 8.672252 37 H 6.464747 5.525930 7.556362 6.766601 7.687047 38 H 6.954227 5.263693 7.816348 6.352513 7.553828 39 H 8.743393 6.943879 9.629255 8.022967 9.308657 40 H 11.155606 10.228557 12.391003 11.560258 12.575641 41 H 11.162138 9.421581 12.093680 10.501015 11.792667 42 H 9.279486 8.599590 10.435572 9.834455 10.686889 43 H 2.916837 4.305175 4.248109 5.303622 5.278723 44 H 9.938329 8.450145 10.711276 9.341431 10.437417 45 H 1.084564 3.403864 2.134049 3.874918 3.386274 46 H 3.394091 1.083583 3.874816 2.149072 3.394972 47 H 2.149454 3.875395 1.084111 3.408715 2.156473 48 H 3.874653 2.150666 3.408608 1.084207 2.155030 31 32 33 34 35 31 C 0.000000 32 H 9.799534 0.000000 33 H 8.392134 3.331435 0.000000 34 H 9.940664 2.564377 1.782796 0.000000 35 H 8.217770 3.061712 4.263384 4.697326 0.000000 36 H 9.955927 2.504174 4.745624 4.523843 1.777708 37 H 8.998981 2.488951 4.907859 4.832404 1.774796 38 H 8.733929 4.038595 2.563254 3.505350 3.447204 39 H 10.465332 4.296708 4.512952 4.670510 3.443631 40 H 13.940448 4.520471 6.127611 4.696744 6.460406 41 H 12.942613 5.781767 6.577593 6.218283 5.488157 42 H 11.995754 4.679136 3.638107 2.535582 6.706024 43 H 6.620844 5.167920 4.627819 5.199880 5.929786 44 H 11.467763 6.865750 4.777411 5.186087 7.123748 45 H 4.587349 6.828800 5.986877 6.997204 6.638880 46 H 4.601624 5.586808 4.468195 5.937672 3.804754 47 H 2.673523 8.952808 7.777141 9.066558 8.135486 48 H 2.673042 8.063748 6.699826 8.298119 6.059493 36 37 38 39 40 36 H 0.000000 37 H 1.774222 0.000000 38 H 3.960278 4.799170 0.000000 39 H 3.086807 4.627303 2.395596 0.000000 40 H 4.984244 6.205969 5.990959 4.955611 0.000000 41 H 4.456952 6.227243 4.730978 2.502846 4.297049 42 H 6.206908 6.992324 4.582057 5.346617 4.208774 43 H 6.843929 5.658267 6.595525 8.270247 9.361818 44 H 7.147043 8.296735 3.770036 4.604842 6.603994 45 H 7.954160 6.668993 7.473492 9.247406 11.194611 46 H 5.518607 4.930359 4.345601 5.922054 9.466123 47 H 9.688688 8.464619 8.849657 10.688851 13.299076 48 H 7.826757 7.186761 6.446843 8.001727 11.900572 41 42 43 44 45 41 H 0.000000 42 H 6.128312 0.000000 43 H 10.429643 7.506591 0.000000 44 H 5.509676 4.167954 9.335547 0.000000 45 H 11.600575 9.299621 2.266586 10.381027 0.000000 46 H 8.399403 8.024580 4.774128 7.662450 4.294821 47 H 13.146959 11.261541 4.704491 11.655715 2.461881 48 H 10.445380 10.256781 6.323752 9.335145 4.959061 46 47 48 46 H 0.000000 47 H 4.958909 0.000000 48 H 2.485696 4.301026 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2894293 0.0617808 0.0598764 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3108.2904298741 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : TetraHydroFuran, Eps= 7.425700 Eps(inf)= 1.974025 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-44069.chk" B after Tr= -0.000428 -0.000143 0.000224 Rot= 1.000000 0.000005 0.000012 0.000010 Ang= 0.00 deg. ExpMin= 1.17D-01 ExpMax= 2.19D+04 ExpMxC= 3.30D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 1009 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 1009 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= 41314563. Iteration 1 A*A^-1 deviation from unit magnitude is 3.22D-15 for 474. Iteration 1 A*A^-1 deviation from orthogonality is 2.68D-15 for 3345 2820. Iteration 1 A^-1*A deviation from unit magnitude is 3.22D-15 for 474. Iteration 1 A^-1*A deviation from orthogonality is 2.14D-15 for 820 242. Error on total polarization charges = 0.00945 SCF Done: E(RM062X) = -1794.87981439 A.U. after 10 cycles NFock= 10 Conv=0.79D-08 -V/T= 2.0070 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000019645 -0.000012830 -0.000005928 2 9 -0.000000189 -0.000003077 -0.000000652 3 9 -0.000001932 0.000001121 -0.000000175 4 8 0.000001215 0.000003682 0.000000361 5 7 0.000006486 0.000007412 0.000012145 6 7 -0.000001535 -0.000004062 0.000004237 7 7 -0.000002668 -0.000000995 0.000003428 8 7 -0.000001432 -0.000000315 0.000003608 9 7 0.020416898 0.005865797 -0.009554992 10 6 0.000003047 -0.000003590 -0.000003281 11 6 0.000002739 -0.000001421 -0.000001644 12 6 0.000001597 -0.000007026 -0.000001397 13 6 -0.000002122 0.000009998 0.000004435 14 6 0.000002639 0.000000933 -0.000001188 15 6 -0.000013219 -0.000009650 0.000016811 16 6 0.000000102 0.000002480 0.000000758 17 6 0.000000836 -0.000005057 -0.000000321 18 6 -0.000005912 -0.000009007 0.000021900 19 6 -0.000000360 -0.000000600 -0.000000196 20 6 -0.000000949 0.000001886 0.000000622 21 6 -0.000002318 -0.000006572 -0.000001072 22 6 0.000004464 0.000012116 -0.000015802 23 6 0.000001376 0.000000829 0.000000382 24 6 0.000056438 0.000016575 -0.000028152 25 6 -0.000001286 -0.000000242 0.000004653 26 6 -0.000093554 -0.000023183 -0.000001589 27 6 -0.000059750 -0.000017898 0.000067891 28 6 0.000007048 0.000079011 -0.000239184 29 6 0.000211589 -0.000013467 0.000138535 30 6 -0.000510719 -0.000144661 0.000234038 31 6 -0.019979132 -0.005735346 0.009348544 32 1 -0.000007760 0.000001326 -0.000006979 33 1 -0.000000535 -0.000000208 -0.000000577 34 1 0.000004315 -0.000003548 0.000001324 35 1 -0.000001832 0.000002895 -0.000002989 36 1 -0.000000954 -0.000000993 -0.000002260 37 1 0.000002256 0.000001362 -0.000003909 38 1 -0.000004133 -0.000001020 -0.000001163 39 1 -0.000000325 0.000003480 0.000001006 40 1 0.000000157 -0.000001345 -0.000000219 41 1 -0.000000640 0.000002983 0.000000576 42 1 0.000001589 -0.000001709 0.000004149 43 1 0.000000110 -0.000002205 -0.000004726 44 1 -0.000000506 0.000001094 0.000005832 45 1 -0.000010225 -0.000007778 0.000003320 46 1 -0.000007797 -0.000001192 0.000004998 47 1 0.000005887 -0.000001222 0.000001082 48 1 0.000000639 0.000005239 -0.000006239 ------------------------------------------------------------------- Cartesian Forces: Max 0.020416898 RMS 0.002716334 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.023292236 RMS 0.001444997 Search for a local minimum. Step number 224 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 63 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Use linear search instead of GDIIS. Skip linear search -- no minimum in search direction. Steepest descent instead of Quadratic search. Steepest descent step scaled to max of 0.05000. Iteration 1 RMS(Cart)= 0.00313737 RMS(Int)= 0.00000013 Iteration 2 RMS(Cart)= 0.00000037 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29787 -0.00001 0.00000 -0.00002 -0.00002 3.29784 R2 3.24212 0.00002 0.00000 0.00005 0.00005 3.24216 R3 2.55464 -0.00000 0.00000 -0.00000 -0.00000 2.55464 R4 2.53213 0.00000 0.00000 0.00000 0.00000 2.53214 R5 2.65869 0.00000 0.00000 0.00000 0.00000 2.65869 R6 1.83934 -0.00000 0.00000 -0.00000 -0.00000 1.83934 R7 2.54914 -0.00000 0.00000 -0.00000 -0.00000 2.54914 R8 2.74124 0.00000 0.00000 0.00001 0.00001 2.74125 R9 2.53556 -0.00000 0.00000 -0.00000 -0.00000 2.53556 R10 2.44880 0.00001 0.00000 0.00003 0.00003 2.44883 R11 2.60880 0.00001 0.00000 0.00002 0.00002 2.60882 R12 2.49833 0.00000 0.00000 0.00000 0.00000 2.49833 R13 2.49886 0.00000 0.00000 0.00000 0.00000 2.49886 R14 2.56132 -0.00000 0.00000 -0.00000 -0.00000 2.56131 R15 2.17104 0.02329 0.00000 0.05000 0.05000 2.22104 R16 2.93984 0.00000 0.00000 0.00000 0.00000 2.93984 R17 2.92473 -0.00000 0.00000 -0.00000 -0.00000 2.92473 R18 2.89469 0.00000 0.00000 0.00000 0.00000 2.89469 R19 2.89268 -0.00000 0.00000 -0.00000 -0.00000 2.89268 R20 2.84856 0.00000 0.00000 0.00001 0.00001 2.84856 R21 2.06948 0.00000 0.00000 0.00000 0.00000 2.06948 R22 2.06506 -0.00000 0.00000 -0.00000 -0.00000 2.06506 R23 2.05967 -0.00000 0.00000 -0.00000 -0.00000 2.05967 R24 2.63333 0.00000 0.00000 0.00000 0.00000 2.63333 R25 2.63704 -0.00000 0.00000 -0.00000 -0.00000 2.63704 R26 2.06065 -0.00000 0.00000 -0.00000 -0.00000 2.06065 R27 2.06427 0.00000 0.00000 0.00000 0.00000 2.06427 R28 2.06364 0.00000 0.00000 0.00000 0.00000 2.06364 R29 2.61507 0.00000 0.00000 0.00000 0.00000 2.61507 R30 2.63055 0.00000 0.00000 0.00000 0.00000 2.63055 R31 2.04781 0.00000 0.00000 0.00000 0.00000 2.04781 R32 2.58574 -0.00001 0.00000 -0.00002 -0.00002 2.58573 R33 2.78746 0.00004 0.00000 0.00009 0.00009 2.78755 R34 2.62053 -0.00000 0.00000 -0.00000 -0.00000 2.62053 R35 2.04592 0.00000 0.00000 0.00000 0.00000 2.04592 R36 2.61807 -0.00000 0.00000 -0.00000 -0.00000 2.61807 R37 2.04693 0.00000 0.00000 0.00000 0.00000 2.04693 R38 2.04313 -0.00000 0.00000 -0.00000 -0.00000 2.04313 R39 2.04065 -0.00000 0.00000 -0.00001 -0.00001 2.04065 R40 2.64793 -0.00007 0.00000 -0.00015 -0.00015 2.64777 R41 2.64704 -0.00007 0.00000 -0.00015 -0.00015 2.64689 R42 2.04175 0.00000 0.00000 0.00000 0.00000 2.04175 R43 2.61861 0.00009 0.00000 0.00019 0.00019 2.61880 R44 2.04953 0.00001 0.00000 0.00002 0.00002 2.04954 R45 2.62063 0.00009 0.00000 0.00019 0.00019 2.62082 R46 2.04767 0.00000 0.00000 0.00001 0.00001 2.04768 R47 2.64597 -0.00017 0.00000 -0.00037 -0.00037 2.64560 R48 2.04867 0.00001 0.00000 0.00001 0.00001 2.04869 R49 2.64399 -0.00018 0.00000 -0.00038 -0.00038 2.64362 R50 2.04885 0.00001 0.00000 0.00001 0.00001 2.04887 R51 2.71717 0.00050 0.00000 0.00107 0.00107 2.71824 A1 1.56070 -0.00000 0.00000 -0.00001 -0.00001 1.56069 A2 1.87637 -0.00000 0.00000 -0.00000 -0.00000 1.87637 A3 2.09759 0.00000 0.00000 0.00000 0.00000 2.09759 A4 1.91305 -0.00000 0.00000 -0.00000 -0.00000 1.91305 A5 2.26401 -0.00000 0.00000 -0.00000 -0.00000 2.26401 A6 1.95074 0.00001 0.00000 0.00003 0.00003 1.95076 A7 1.79294 0.00000 0.00000 0.00000 0.00000 1.79294 A8 1.79177 -0.00000 0.00000 -0.00000 -0.00000 1.79177 A9 1.87143 0.00000 0.00000 0.00000 0.00000 1.87143 A10 1.90142 0.00000 0.00000 0.00000 0.00000 1.90142 A11 1.92967 -0.00000 0.00000 -0.00000 -0.00000 1.92966 A12 1.92137 -0.00000 0.00000 -0.00000 -0.00000 1.92137 A13 1.91063 0.00000 0.00000 0.00000 0.00000 1.91064 A14 1.92850 0.00000 0.00000 0.00000 0.00000 1.92850 A15 1.94037 -0.00000 0.00000 -0.00000 -0.00000 1.94036 A16 1.94837 0.00000 0.00000 0.00000 0.00000 1.94838 A17 1.85790 -0.00000 0.00000 -0.00000 -0.00000 1.85790 A18 1.92056 0.00000 0.00000 0.00000 0.00000 1.92056 A19 1.91219 -0.00000 0.00000 -0.00000 -0.00000 1.91219 A20 1.88232 -0.00000 0.00000 -0.00000 -0.00000 1.88232 A21 1.92777 0.00000 0.00000 0.00000 0.00000 1.92777 A22 1.89948 0.00000 0.00000 0.00000 0.00000 1.89948 A23 1.87788 -0.00000 0.00000 -0.00000 -0.00000 1.87788 A24 1.89335 -0.00000 0.00000 -0.00000 -0.00000 1.89335 A25 1.95316 -0.00000 0.00000 -0.00000 -0.00000 1.95316 A26 1.91161 -0.00000 0.00000 -0.00000 -0.00000 1.91161 A27 2.13272 0.00000 0.00000 0.00000 0.00000 2.13273 A28 2.11511 -0.00000 0.00000 -0.00000 -0.00000 2.11511 A29 2.03535 -0.00000 0.00000 -0.00000 -0.00000 2.03535 A30 1.91672 -0.00000 0.00000 -0.00000 -0.00000 1.91672 A31 1.92914 0.00000 0.00000 0.00000 0.00000 1.92915 A32 1.91892 -0.00000 0.00000 -0.00000 -0.00000 1.91892 A33 1.90343 -0.00000 0.00000 -0.00000 -0.00000 1.90343 A34 1.89927 0.00000 0.00000 0.00000 0.00000 1.89927 A35 1.89592 -0.00000 0.00000 -0.00000 -0.00000 1.89592 A36 1.98866 -0.00000 0.00000 -0.00001 -0.00001 1.98866 A37 2.11414 -0.00000 0.00000 -0.00000 -0.00000 2.11414 A38 2.18038 0.00000 0.00000 0.00001 0.00001 2.18038 A39 2.07459 0.00000 0.00000 0.00000 0.00000 2.07459 A40 2.04854 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-0.00444 D121 0.00269 0.00000 0.00000 0.00000 0.00000 0.00269 D122 3.14122 -0.00000 0.00000 -0.00000 -0.00000 3.14122 D123 -3.14048 0.00000 0.00000 0.00000 0.00000 -3.14048 D124 -0.00194 -0.00000 0.00000 -0.00000 -0.00000 -0.00194 Item Value Threshold Converged? Maximum Force 0.023292 0.000002 NO RMS Force 0.001445 0.000001 NO Maximum Displacement 0.044400 0.000006 NO RMS Displacement 0.003137 0.000004 NO Predicted change in Energy=-7.323659D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.754016 -1.552390 2.612887 2 9 0 -3.555454 -0.921598 1.741509 3 9 0 -6.939862 -0.985372 -1.488908 4 8 0 -0.784297 0.305848 -1.223269 5 7 0 -2.201361 2.003548 0.785682 6 7 0 1.568095 -1.039041 0.239291 7 7 0 -1.992172 2.742848 -0.323072 8 7 0 -3.826660 3.466199 0.768794 9 7 0 8.709573 0.785832 -1.738059 10 6 0 -1.506684 -0.180296 -0.118173 11 6 0 -0.868158 -1.539597 0.287758 12 6 0 -1.385900 0.832420 1.045954 13 6 0 -2.976781 -0.397458 -0.489767 14 6 0 -0.781147 -2.489143 -0.909723 15 6 0 0.497158 -1.351906 0.898434 16 6 0 -3.934993 -0.762627 0.453799 17 6 0 -3.421243 -0.238655 -1.802987 18 6 0 2.667032 -0.933602 1.068195 19 6 0 -5.270615 -0.966229 0.154372 20 6 0 -4.753200 -0.434032 -2.157189 21 6 0 -3.304162 2.437505 1.414838 22 6 0 2.412707 -1.174180 2.390960 23 6 0 -5.653121 -0.794517 -1.167449 24 6 0 3.971835 -0.574747 0.481121 25 6 0 -2.990574 3.608781 -0.288425 26 6 0 5.155108 -0.657906 1.226872 27 6 0 4.032539 -0.141305 -0.849417 28 6 0 6.372005 -0.308048 0.663638 29 6 0 5.245253 0.209504 -1.423602 30 6 0 6.418412 0.127953 -0.665918 31 6 0 7.679249 0.490010 -1.256076 32 1 0 -1.521276 -1.972912 1.052591 33 1 0 -0.341055 1.141521 1.129179 34 1 0 -1.715890 0.404971 1.992707 35 1 0 -0.120017 -2.068372 -1.667967 36 1 0 -1.769969 -2.646717 -1.346374 37 1 0 -0.382533 -3.454682 -0.591337 38 1 0 -1.022492 1.242368 -1.339780 39 1 0 -2.695441 0.036784 -2.559064 40 1 0 -5.980910 -1.245308 0.922315 41 1 0 -5.095483 -0.311758 -3.177578 42 1 0 -3.672770 1.982965 2.323941 43 1 0 3.091375 -1.143263 3.230342 44 1 0 -3.111951 4.366897 -1.048622 45 1 0 5.131947 -1.009614 2.252573 46 1 0 3.115866 -0.081512 -1.424130 47 1 0 7.285931 -0.375480 1.242866 48 1 0 5.289670 0.547127 -2.452951 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.441703 0.000000 3 F 8.737390 4.679090 0.000000 4 O 4.531617 4.239793 6.295141 0.000000 5 N 4.971682 3.362090 6.046552 2.987665 0.000000 6 N 2.561292 5.340525 8.681871 3.079214 4.874905 7 N 5.883066 4.487149 6.303843 2.865010 1.348947 8 N 7.040561 4.502498 5.882664 4.817894 2.186602 9 N 9.364235 12.862876 15.751318 9.519924 11.265016 10 C 3.801592 2.864508 5.660961 1.406918 2.463474 11 C 2.835108 3.117190 6.350535 2.386610 3.818276 12 C 3.566768 2.875298 6.369959 2.405946 1.450607 13 C 4.987903 2.363933 4.129156 2.416538 2.827168 14 C 3.955126 4.145239 6.366046 2.812525 5.007562 15 C 1.745142 4.161682 7.819399 2.981929 4.307411 16 C 5.222278 1.351857 3.585103 3.725733 3.281364 17 C 6.217606 3.612184 3.610666 2.754277 3.635490 18 C 2.535469 6.258819 9.941522 4.324201 5.692795 19 C 6.533304 2.337258 2.342460 4.862420 4.317227 20 C 7.371145 4.107574 2.352034 4.143890 4.595015 21 C 5.815788 3.384292 5.776343 4.225315 1.341762 22 C 1.715678 6.008704 10.127169 5.047174 5.827907 23 C 7.477747 3.588648 1.339949 4.991930 4.853713 24 C 3.981780 7.639958 11.095708 5.128468 6.696918 25 C 7.005515 4.996404 6.176105 4.080558 2.086464 26 C 4.700080 8.729735 12.400443 6.496811 7.835537 27 C 4.972669 8.056016 11.023384 4.851971 6.792309 28 C 6.075341 10.004634 13.501779 7.426301 8.880371 29 C 6.290368 9.420709 12.243734 6.033646 7.971925 30 C 6.757182 10.313838 13.429828 7.226431 8.940106 31 C 8.191406 11.713100 14.695216 8.465613 10.202257 32 H 2.790755 2.391182 6.065932 3.303850 4.043018 33 H 3.264617 3.868303 7.410959 2.535513 2.078899 34 H 3.211902 2.281859 6.429975 3.349656 2.061078 35 H 4.399532 4.974118 6.907621 2.505184 5.189694 36 H 4.821183 3.962198 5.432142 3.115180 5.133880 37 H 3.895833 4.682533 7.064112 3.834363 5.915792 38 H 5.156572 4.537949 6.324581 0.973335 2.546903 39 H 6.416643 4.489215 4.495013 2.347172 3.911470 40 H 6.950652 2.580447 2.607902 5.832188 4.985853 41 H 8.323779 5.190473 2.589806 4.773583 5.426234 42 H 5.672623 2.964705 5.832901 4.872238 2.128781 43 H 2.451914 6.815137 11.087017 6.079096 6.625091 44 H 7.961803 5.995807 6.594963 4.684079 3.127181 45 H 4.426140 8.702865 12.638347 6.986691 8.062774 46 H 4.902992 7.431926 10.096476 3.924495 6.124022 47 H 6.777019 10.866577 14.498542 8.466085 9.791706 48 H 7.116378 9.898831 12.362822 6.201887 8.290081 6 7 8 9 10 6 N 0.000000 7 N 5.224408 0.000000 8 N 7.048471 2.254053 0.000000 9 N 7.631564 10.970845 13.062381 0.000000 10 C 3.212397 2.970261 4.412021 10.388904 0.000000 11 C 2.487617 4.469435 5.834563 10.062032 1.555698 12 C 3.588755 2.427248 3.601516 10.472415 1.547700 13 C 4.647479 3.295264 4.151399 11.812251 1.531805 14 C 2.990313 5.402265 6.896279 10.073994 2.546317 15 C 1.295863 4.945285 6.475056 8.886213 2.534076 16 C 5.514199 4.082454 4.241925 12.926214 2.561824 17 C 5.450231 3.622396 4.528174 12.174173 2.550988 18 C 1.380529 6.095907 7.849581 6.880685 4.403958 19 C 6.839625 4.973268 4.702015 14.216070 3.854756 20 C 6.787336 4.591278 4.963029 13.524422 3.842113 21 C 6.099769 2.198836 1.322342 12.529908 3.526178 22 C 2.315451 6.489378 7.943188 7.780807 4.758695 23 C 7.361024 5.160278 5.023813 14.460638 4.321016 24 C 2.460084 6.871865 8.787976 5.405747 5.525298 25 C 6.531631 1.322062 1.355389 12.122867 4.072839 26 C 3.739952 8.065424 9.893949 4.848651 6.812983 27 C 2.839842 6.700188 8.797710 4.850145 5.587418 28 C 4.877702 8.957735 10.875144 3.525470 7.918415 29 C 4.224401 7.746568 9.884951 3.525982 6.888014 30 C 5.070192 8.814371 10.870316 2.613753 7.949981 31 C 6.474590 9.974075 12.055859 1.175323 9.280383 32 H 3.328331 4.934834 5.914327 10.957584 2.141115 33 H 3.031766 2.720196 4.205170 9.500601 2.159115 34 H 3.993018 3.302247 3.914644 11.079437 2.200482 35 H 2.747158 5.334936 7.092848 9.279711 2.808832 36 H 4.030090 5.490349 6.787611 11.034337 2.767856 37 H 3.214065 6.408766 7.849240 10.097689 3.494167 38 H 3.795976 2.055581 4.153897 9.750905 1.936682 39 H 5.212095 3.580088 4.910721 11.459034 2.723640 40 H 7.582648 5.776367 5.182921 15.066964 4.715460 41 H 7.523776 5.206665 5.608629 13.923236 4.717703 42 H 6.398825 3.226222 2.154565 13.086458 3.916063 43 H 3.358218 7.319225 8.669807 7.744066 5.769056 44 H 7.265378 2.101872 2.150596 12.371248 4.911169 45 H 4.093313 8.453873 10.123790 5.652272 7.097861 46 H 2.465649 5.939814 8.099002 5.669249 4.804504 47 H 5.843040 9.912584 11.767451 3.501616 8.899472 48 H 4.859445 7.898278 10.099905 3.501969 7.222932 11 12 13 14 15 11 C 0.000000 12 C 2.543498 0.000000 13 C 2.520976 2.530206 0.000000 14 C 1.530742 3.901689 3.061424 0.000000 15 C 1.507395 2.887724 3.860871 2.489338 0.000000 16 C 3.168079 3.064750 1.393497 3.845360 4.493207 17 C 3.547098 3.661459 1.395460 3.582279 4.887828 18 C 3.670678 4.421039 5.879398 4.268701 2.216337 19 C 4.441640 4.372764 2.449507 4.858692 5.828342 20 C 4.721609 4.816922 2.436657 4.642936 6.143743 21 C 4.798100 2.528261 3.430993 6.003420 5.392248 22 C 3.914213 4.501655 6.160233 4.777483 2.434861 23 C 5.056544 5.074963 2.789211 5.164717 6.511872 24 C 4.939014 5.568166 7.018356 5.309444 3.584900 25 C 5.598431 3.473287 4.011319 6.515539 6.179104 26 C 6.159469 6.711080 8.315186 6.569444 4.720806 27 C 5.221612 5.822376 7.023215 5.356077 4.125465 28 C 7.353773 7.850601 9.420093 7.642005 5.971483 29 C 6.584976 7.103444 8.297126 6.623010 5.511285 30 C 7.535538 8.020852 9.411522 7.664352 6.300669 31 C 8.919692 9.359141 10.720346 8.976281 7.721205 32 H 1.095123 2.808604 2.641860 2.159853 2.117424 33 H 2.859059 1.092782 3.454924 4.187186 2.640648 34 H 2.721551 1.089930 2.897657 4.204015 3.030120 35 H 2.159671 4.169223 3.513006 1.090447 2.735076 36 H 2.170107 4.239709 2.692459 1.092365 3.443190 37 H 2.162450 4.697522 4.010868 1.092030 2.723039 38 H 3.226768 2.447825 2.689014 3.763957 3.748226 39 H 3.732069 3.917153 2.133005 3.572836 4.906673 40 H 5.160378 5.044438 3.426020 5.651639 6.478989 41 H 5.602359 5.736582 3.423532 5.338321 6.998101 42 H 4.941693 2.861255 3.750702 6.230395 5.526458 43 H 4.949119 5.359185 7.156672 5.826488 3.494466 44 H 6.458110 4.456347 4.798924 7.242736 7.037145 45 H 6.335822 6.879778 8.581762 6.866863 4.840674 46 H 4.574825 5.215600 6.171970 4.609557 3.723686 47 H 8.291958 8.757765 10.407966 8.612721 6.867276 48 H 7.055830 7.542344 8.548716 6.960984 6.148681 16 17 18 19 20 16 C 0.000000 17 C 2.373093 0.000000 18 C 6.632755 6.767106 0.000000 19 C 1.383834 2.789407 7.990142 0.000000 20 C 2.755848 1.392027 8.106325 2.427811 0.000000 21 C 3.400351 4.186876 6.865834 4.128089 4.806746 22 C 6.649455 7.245645 1.368307 8.004936 8.519607 23 C 2.362504 2.386246 8.616402 1.386724 1.385422 24 C 7.909106 7.745173 1.475108 9.256506 9.116288 25 C 4.533434 4.157179 7.381203 5.130825 4.789934 26 C 9.123516 9.105472 2.508329 10.485277 10.472658 27 C 8.097282 7.515161 2.483865 9.393443 8.887360 28 C 10.319151 10.099345 3.779129 11.672325 11.477941 29 C 9.420540 8.686365 3.763372 10.698403 10.045962 30 C 10.451789 9.911919 4.266955 11.768749 11.284708 31 C 11.806074 11.137818 5.705369 13.107592 12.499266 32 H 2.765750 3.843416 4.315359 3.984690 4.807929 33 H 4.122900 4.471022 3.654919 5.449167 5.722727 34 H 2.942097 4.210674 4.675093 4.230335 5.210644 35 H 4.556413 3.776796 4.067177 5.573535 4.937286 36 H 3.387882 2.955328 5.334030 4.163028 3.801718 37 H 4.578148 4.587449 4.290657 5.535506 5.538858 38 H 3.964794 2.856921 4.913836 5.015669 4.170930 39 H 3.354533 1.083655 6.546356 3.873021 2.148847 40 H 2.153664 3.872017 8.654787 1.082655 3.413032 41 H 3.838870 2.167470 8.869607 3.400131 1.083191 42 H 3.332336 4.693655 7.090581 3.994732 5.204780 43 H 7.564649 8.280513 2.213346 8.911554 9.542843 44 H 5.408020 4.677161 8.122367 5.877861 5.193413 45 H 9.246944 9.497315 2.735751 10.612145 10.839438 46 H 7.328380 6.549964 2.671928 8.579479 7.910995 47 H 11.255293 11.132812 4.655775 12.617474 12.510175 48 H 9.760074 8.770399 4.633493 10.982166 10.095017 21 22 23 24 25 21 C 0.000000 22 C 6.832252 0.000000 23 C 4.757287 8.824057 0.000000 24 C 7.930045 2.537259 9.767592 0.000000 25 C 2.090772 7.697484 5.220237 8.158997 0.000000 26 C 9.009781 3.023641 11.071100 1.401141 9.319490 27 C 8.099648 3.767059 9.712870 1.400675 7.981352 28 C 10.086158 4.405663 12.173463 2.421830 10.193423 29 C 9.279721 4.948614 10.947521 2.421697 8.981790 30 C 10.207449 5.204395 12.117111 2.791993 10.039307 31 C 11.470041 6.618676 13.394400 4.230424 11.158325 32 H 4.770921 4.231480 4.836252 5.696991 5.925576 33 H 3.246719 3.812842 6.102523 4.686850 3.888049 34 H 2.643433 4.438201 5.189137 5.966150 4.134342 35 H 6.320237 4.867151 5.699865 4.857237 6.509478 36 H 5.985595 5.799207 4.305987 6.371900 6.460680 37 H 6.875938 4.680614 5.931903 5.329607 7.535658 38 H 3.771245 5.617715 5.061751 5.617908 3.252476 39 H 4.682510 7.215424 3.372762 7.353180 4.242884 40 H 4.579375 8.521431 2.162816 9.985061 5.828395 41 H 5.644250 9.387508 2.141176 9.781181 5.305513 42 H 1.081179 6.856025 4.881188 8.269090 3.151686 43 H 7.551215 1.079865 9.794304 2.942216 8.482555 44 H 3.134985 8.547286 5.754290 8.771544 1.080450 45 H 9.151631 2.727728 11.316382 2.161715 9.683056 46 H 7.458012 4.030294 8.801670 2.146147 7.224728 47 H 10.958673 5.069946 13.168305 3.406346 11.127701 48 H 9.611829 5.890949 11.099423 3.406474 9.089628 26 27 28 29 30 26 C 0.000000 27 C 2.416199 0.000000 28 C 1.385811 2.791100 0.000000 29 C 2.790258 1.386877 2.427757 0.000000 30 C 2.407523 2.408020 1.399989 1.398942 0.000000 31 C 3.722100 3.723227 2.455827 2.455827 1.438430 32 H 6.806887 6.149576 8.076320 7.528637 8.390801 33 H 5.784055 4.968784 6.883542 6.212260 7.066830 34 H 6.994771 6.435878 8.227324 7.756731 8.562236 35 H 6.180328 4.650520 7.119093 5.833914 6.969864 36 H 7.650729 6.339807 8.706392 7.574780 8.672450 37 H 6.464775 5.526114 7.556458 6.766897 7.687242 38 H 6.954243 5.263873 7.816398 6.352831 7.554010 39 H 8.743399 6.944086 9.629294 8.023324 9.308847 40 H 11.155658 10.228736 12.391122 11.560560 12.575831 41 H 11.162152 9.421793 12.093728 10.501380 11.792861 42 H 9.279504 8.599682 10.435653 9.834652 10.687015 43 H 2.916926 4.305130 4.248305 5.303618 5.278827 44 H 9.938350 8.450285 10.711320 9.341702 10.437573 45 H 1.084572 3.403675 2.134164 3.874707 3.386243 46 H 3.393899 1.083587 3.874602 2.149181 3.394933 47 H 2.149517 3.875183 1.084118 3.408317 2.156268 48 H 3.874443 2.150728 3.408210 1.084214 2.154820 31 32 33 34 35 31 C 0.000000 32 H 9.800285 0.000000 33 H 8.392805 3.331438 0.000000 34 H 9.941351 2.564375 1.782795 0.000000 35 H 8.218487 3.061711 4.263367 4.697315 0.000000 36 H 9.956653 2.504176 4.745619 4.523846 1.777708 37 H 8.999712 2.488951 4.907848 4.832395 1.774796 38 H 8.734607 4.038595 2.563257 3.505354 3.447198 39 H 10.466011 4.296696 4.512950 4.670514 3.443624 40 H 13.941186 4.520478 6.127619 4.696760 6.460423 41 H 12.943292 5.781758 6.577596 6.218295 5.488159 42 H 11.996407 4.679126 3.638106 2.535579 6.706021 43 H 6.621489 5.167926 4.627817 5.199861 5.929780 44 H 11.468361 6.865750 4.777420 5.186090 7.123759 45 H 4.587836 6.828855 5.986914 6.997245 6.638880 46 H 4.602102 5.587005 4.468277 5.937786 3.804998 47 H 2.673665 8.952926 7.777218 9.066650 8.135533 48 H 2.673175 8.064018 6.700001 8.298309 6.059846 36 37 38 39 40 36 H 0.000000 37 H 1.774223 0.000000 38 H 3.960271 4.799166 0.000000 39 H 3.086793 4.627292 2.395588 0.000000 40 H 4.984267 6.205989 5.990953 4.955610 0.000000 41 H 4.456948 6.227240 4.730969 2.502847 4.297048 42 H 6.206917 6.992318 4.582064 5.346638 4.208778 43 H 6.843929 5.658262 6.595540 8.270246 9.361824 44 H 7.147052 8.296742 3.770052 4.604866 6.603966 45 H 7.954179 6.669008 7.473523 9.247421 11.194674 46 H 5.518850 4.930580 4.345778 5.922277 9.466339 47 H 9.688756 8.464699 8.849711 10.688892 13.299189 48 H 7.827109 7.187069 6.447162 8.002106 11.900891 41 42 43 44 45 41 H 0.000000 42 H 6.128342 0.000000 43 H 10.429644 7.506565 0.000000 44 H 5.509688 4.167953 9.335558 0.000000 45 H 11.600598 9.299659 2.266678 10.381070 0.000000 46 H 8.399634 8.024692 4.774099 7.662575 4.294660 47 H 13.147007 11.261621 4.704663 11.655771 2.461967 48 H 10.445773 10.256980 6.323743 9.335417 4.958858 46 47 48 46 H 0.000000 47 H 4.958702 0.000000 48 H 2.485775 4.300619 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2892836 0.0617337 0.0598288 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3107.4143418198 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : TetraHydroFuran, Eps= 7.425700 Eps(inf)= 1.974025 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-44069.chk" B after Tr= 0.000428 0.000145 -0.000221 Rot= 1.000000 -0.000005 -0.000012 -0.000010 Ang= -0.00 deg. ExpMin= 1.17D-01 ExpMax= 2.19D+04 ExpMxC= 3.30D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 1009 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 1009 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= 41359107. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 368. Iteration 1 A*A^-1 deviation from orthogonality is 1.82D-15 for 2720 1965. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 227. Iteration 1 A^-1*A deviation from orthogonality is 2.22D-15 for 2277 86. Error on total polarization charges = 0.00946 SCF Done: E(RM062X) = -1794.87932466 A.U. after 10 cycles NFock= 10 Conv=0.84D-08 -V/T= 2.0070 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000038739 0.000000608 0.000002584 2 9 0.000002077 -0.000003249 -0.000000183 3 9 0.000002768 0.000001700 0.000001074 4 8 0.000004556 -0.000002069 0.000005259 5 7 0.000008821 0.000004361 0.000013097 6 7 0.000003288 0.000006783 -0.000011959 7 7 -0.000000576 -0.000001419 0.000000534 8 7 0.000000802 -0.000004197 0.000005876 9 7 -0.035992244 -0.010330639 0.016838309 10 6 0.000001450 0.000003364 -0.000005352 11 6 -0.000001007 -0.000002130 -0.000004020 12 6 -0.000001706 -0.000003256 -0.000002545 13 6 -0.000003024 0.000006502 0.000006067 14 6 0.000007365 -0.000002574 -0.000001758 15 6 0.000019020 0.000000382 -0.000017565 16 6 -0.000001937 0.000002571 0.000000138 17 6 0.000001133 -0.000004857 -0.000001806 18 6 0.000013691 0.000001044 -0.000043767 19 6 0.000000847 -0.000000385 0.000000366 20 6 0.000000610 0.000002487 0.000000259 21 6 -0.000006302 -0.000004263 0.000000589 22 6 -0.000012197 -0.000001647 0.000027564 23 6 -0.000002652 0.000000234 -0.000000207 24 6 -0.000100275 -0.000023279 0.000046829 25 6 0.000000147 -0.000000881 0.000003925 26 6 0.000168572 0.000017788 -0.000007690 27 6 0.000101753 0.000058045 -0.000114450 28 6 -0.000012436 -0.000137159 0.000418337 29 6 -0.000373755 0.000029180 -0.000246185 30 6 0.000899907 0.000257633 -0.000414968 31 6 0.035218765 0.010113753 -0.016478222 32 1 -0.000006299 0.000001494 -0.000006386 33 1 0.000000064 0.000002188 -0.000000685 34 1 0.000002686 -0.000003284 0.000002128 35 1 -0.000002289 0.000003228 -0.000003648 36 1 0.000000509 0.000000860 0.000000464 37 1 0.000001736 0.000001205 -0.000004664 38 1 -0.000004938 0.000001941 -0.000001479 39 1 -0.000000988 0.000003337 0.000000458 40 1 0.000000331 -0.000001304 -0.000000152 41 1 -0.000000295 0.000003059 0.000000752 42 1 0.000001214 -0.000001562 0.000004364 43 1 0.000001762 -0.000003859 0.000003286 44 1 -0.000000372 0.000000951 0.000005801 45 1 0.000019658 0.000002125 -0.000013152 46 1 0.000013126 0.000005871 -0.000010911 47 1 -0.000009514 -0.000000957 -0.000006819 48 1 -0.000002588 0.000000279 0.000010513 ------------------------------------------------------------------- Cartesian Forces: Max 0.035992244 RMS 0.004788146 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.041057762 RMS 0.002547128 Search for a local minimum. Step number 225 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 63 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Use linear search instead of GDIIS. Skip linear search -- no minimum in search direction. Steepest descent instead of Quadratic search. Steepest descent step scaled to max of 0.05000. Iteration 1 RMS(Cart)= 0.00313864 RMS(Int)= 0.00000014 Iteration 2 RMS(Cart)= 0.00000028 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29784 0.00002 0.00000 0.00002 0.00002 3.29786 R2 3.24216 -0.00004 0.00000 -0.00005 -0.00005 3.24212 R3 2.55464 0.00000 0.00000 0.00000 0.00000 2.55464 R4 2.53214 -0.00000 0.00000 -0.00000 -0.00000 2.53213 R5 2.65869 -0.00000 0.00000 -0.00000 -0.00000 2.65869 R6 1.83934 0.00000 0.00000 0.00000 0.00000 1.83934 R7 2.54914 0.00000 0.00000 0.00000 0.00000 2.54914 R8 2.74125 -0.00000 0.00000 -0.00001 -0.00001 2.74124 R9 2.53556 0.00000 0.00000 0.00000 0.00000 2.53556 R10 2.44883 -0.00002 0.00000 -0.00003 -0.00003 2.44880 R11 2.60882 -0.00002 0.00000 -0.00002 -0.00002 2.60880 R12 2.49833 -0.00000 0.00000 -0.00000 -0.00000 2.49833 R13 2.49886 -0.00000 0.00000 -0.00000 -0.00000 2.49886 R14 2.56131 0.00000 0.00000 0.00000 0.00000 2.56132 R15 2.22104 -0.04106 0.00000 -0.05000 -0.05000 2.17104 R16 2.93984 -0.00000 0.00000 -0.00000 -0.00000 2.93984 R17 2.92473 0.00000 0.00000 0.00000 0.00000 2.92473 R18 2.89469 -0.00000 0.00000 -0.00000 -0.00000 2.89469 R19 2.89268 0.00000 0.00000 0.00000 0.00000 2.89268 R20 2.84856 -0.00000 0.00000 -0.00001 -0.00001 2.84856 R21 2.06948 -0.00000 0.00000 -0.00000 -0.00000 2.06948 R22 2.06506 0.00000 0.00000 0.00000 0.00000 2.06506 R23 2.05967 0.00000 0.00000 0.00000 0.00000 2.05967 R24 2.63333 -0.00000 0.00000 -0.00000 -0.00000 2.63333 R25 2.63704 0.00000 0.00000 0.00000 0.00000 2.63704 R26 2.06065 0.00000 0.00000 0.00000 0.00000 2.06065 R27 2.06427 -0.00000 0.00000 -0.00000 -0.00000 2.06427 R28 2.06364 -0.00000 0.00000 -0.00000 -0.00000 2.06364 R29 2.61507 -0.00000 0.00000 -0.00000 -0.00000 2.61507 R30 2.63055 -0.00000 0.00000 -0.00000 -0.00000 2.63055 R31 2.04781 -0.00000 0.00000 -0.00000 -0.00000 2.04781 R32 2.58573 0.00001 0.00000 0.00002 0.00002 2.58574 R33 2.78755 -0.00008 0.00000 -0.00010 -0.00010 2.78746 R34 2.62053 0.00000 0.00000 0.00000 0.00000 2.62053 R35 2.04592 -0.00000 0.00000 -0.00000 -0.00000 2.04592 R36 2.61807 0.00000 0.00000 0.00000 0.00000 2.61807 R37 2.04693 -0.00000 0.00000 -0.00000 -0.00000 2.04693 R38 2.04313 0.00000 0.00000 0.00000 0.00000 2.04313 R39 2.04065 0.00000 0.00000 0.00001 0.00001 2.04065 R40 2.64777 0.00013 0.00000 0.00015 0.00015 2.64793 R41 2.64689 0.00012 0.00000 0.00015 0.00015 2.64704 R42 2.04175 -0.00000 0.00000 -0.00000 -0.00000 2.04175 R43 2.61880 -0.00016 0.00000 -0.00019 -0.00019 2.61861 R44 2.04954 -0.00001 0.00000 -0.00002 -0.00002 2.04953 R45 2.62082 -0.00015 0.00000 -0.00019 -0.00019 2.62063 R46 2.04768 -0.00001 0.00000 -0.00001 -0.00001 2.04768 R47 2.64560 0.00030 0.00000 0.00037 0.00037 2.64597 R48 2.04869 -0.00001 0.00000 -0.00001 -0.00001 2.04867 R49 2.64362 0.00031 0.00000 0.00038 0.00038 2.64399 R50 2.04887 -0.00001 0.00000 -0.00001 -0.00001 2.04885 R51 2.71824 -0.00088 0.00000 -0.00107 -0.00107 2.71717 A1 1.56069 0.00000 0.00000 0.00001 0.00001 1.56070 A2 1.87637 -0.00000 0.00000 -0.00000 -0.00000 1.87637 A3 2.09759 -0.00000 0.00000 -0.00000 -0.00000 2.09759 A4 1.91305 0.00000 0.00000 0.00000 0.00000 1.91305 A5 2.26401 0.00000 0.00000 0.00000 0.00000 2.26401 A6 1.95076 -0.00002 0.00000 -0.00003 -0.00003 1.95074 A7 1.79294 -0.00000 0.00000 -0.00000 -0.00000 1.79294 A8 1.79177 0.00000 0.00000 0.00000 0.00000 1.79177 A9 1.87143 -0.00000 0.00000 -0.00000 -0.00000 1.87143 A10 1.90142 -0.00000 0.00000 -0.00000 -0.00000 1.90142 A11 1.92966 0.00000 0.00000 0.00000 0.00000 1.92966 A12 1.92137 0.00000 0.00000 0.00000 0.00000 1.92137 A13 1.91064 -0.00000 0.00000 -0.00000 -0.00000 1.91063 A14 1.92850 -0.00000 0.00000 -0.00000 -0.00000 1.92850 A15 1.94036 0.00000 0.00000 0.00000 0.00000 1.94037 A16 1.94838 -0.00000 0.00000 -0.00000 -0.00000 1.94837 A17 1.85790 0.00000 0.00000 0.00000 0.00000 1.85790 A18 1.92056 -0.00000 0.00000 -0.00000 -0.00000 1.92056 A19 1.91219 -0.00000 0.00000 -0.00000 -0.00000 1.91219 A20 1.88232 0.00000 0.00000 0.00000 0.00000 1.88232 A21 1.92777 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0.00001 2.10991 A59 2.25181 0.00001 0.00000 0.00002 0.00002 2.25183 A60 2.06681 -0.00000 0.00000 -0.00000 -0.00000 2.06681 A61 2.08225 -0.00000 0.00000 -0.00000 -0.00000 2.08225 A62 2.13413 0.00000 0.00000 0.00000 0.00000 2.13413 A63 2.11852 -0.00004 0.00000 -0.00004 -0.00004 2.11847 A64 2.08481 -0.00006 0.00000 -0.00007 -0.00007 2.08474 A65 2.07986 0.00009 0.00000 0.00011 0.00011 2.07997 A66 2.00136 0.00000 0.00000 0.00000 0.00000 2.00136 A67 2.12466 -0.00000 0.00000 -0.00000 -0.00000 2.12466 A68 2.15715 0.00000 0.00000 0.00000 0.00000 2.15715 A69 2.10629 0.00001 0.00000 0.00001 0.00001 2.10631 A70 2.09968 0.00001 0.00000 0.00002 0.00002 2.09969 A71 2.07715 -0.00002 0.00000 -0.00003 -0.00003 2.07712 A72 2.10535 0.00001 0.00000 0.00001 0.00001 2.10536 A73 2.07628 0.00001 0.00000 0.00001 0.00001 2.07630 A74 2.10155 -0.00002 0.00000 -0.00003 -0.00003 2.10152 A75 2.08715 -0.00009 0.00000 -0.00011 -0.00011 2.08704 A76 2.10297 0.00004 0.00000 0.00005 0.00005 2.10302 A77 2.09305 0.00005 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0.00000 0.00000 0.00000 -0.00737 D85 0.00531 -0.00000 0.00000 -0.00000 -0.00000 0.00531 D86 -3.12709 0.00000 0.00000 0.00000 0.00000 -3.12708 D87 3.13923 -0.00000 0.00000 -0.00000 -0.00000 3.13923 D88 0.00683 -0.00000 0.00000 -0.00000 -0.00000 0.00683 D89 -2.96367 0.00001 0.00000 0.00001 0.00001 -2.96367 D90 0.17802 0.00001 0.00000 0.00001 0.00001 0.17803 D91 0.18588 0.00001 0.00000 0.00001 0.00001 0.18589 D92 -2.95561 0.00001 0.00000 0.00001 0.00001 -2.95560 D93 3.14090 -0.00000 0.00000 -0.00000 -0.00000 3.14090 D94 -0.00130 0.00000 0.00000 0.00000 0.00000 -0.00130 D95 -0.00252 0.00000 0.00000 0.00000 0.00000 -0.00252 D96 3.13847 0.00000 0.00000 0.00000 0.00000 3.13847 D97 3.14015 -0.00000 0.00000 -0.00000 -0.00000 3.14015 D98 -0.00083 -0.00000 0.00000 -0.00000 -0.00000 -0.00083 D99 -0.00173 -0.00000 0.00000 -0.00000 -0.00000 -0.00173 D100 3.14047 -0.00000 0.00000 -0.00000 -0.00000 3.14047 D101 -3.13354 0.00000 0.00000 0.00000 0.00000 -3.13354 D102 0.02097 0.00000 0.00000 0.00000 0.00000 0.02098 D103 0.00795 0.00000 0.00000 0.00000 0.00000 0.00795 D104 -3.12072 0.00000 0.00000 0.00000 0.00000 -3.12072 D105 3.13514 -0.00000 0.00000 -0.00000 -0.00000 3.13514 D106 -0.00376 -0.00000 0.00000 -0.00000 -0.00000 -0.00376 D107 -0.00635 -0.00000 0.00000 -0.00000 -0.00000 -0.00635 D108 3.13794 -0.00000 0.00000 -0.00000 -0.00000 3.13794 D109 -0.00425 0.00000 0.00000 0.00000 0.00000 -0.00425 D110 -3.13943 0.00000 0.00000 0.00000 0.00000 -3.13943 D111 3.12459 -0.00000 0.00000 -0.00000 -0.00000 3.12459 D112 -0.01059 -0.00000 0.00000 -0.00000 -0.00000 -0.01059 D113 0.00110 0.00000 0.00000 0.00000 0.00000 0.00110 D114 -3.13891 0.00000 0.00000 0.00000 0.00000 -3.13891 D115 3.13995 0.00000 0.00000 0.00000 0.00000 3.13995 D116 -0.00006 0.00000 0.00000 0.00000 0.00000 -0.00006 D117 -0.00112 -0.00000 0.00000 -0.00000 -0.00000 -0.00112 D118 -3.13966 -0.00000 0.00000 -0.00000 -0.00000 -3.13966 D119 3.13410 -0.00000 0.00000 -0.00000 -0.00000 3.13410 D120 -0.00444 -0.00000 0.00000 -0.00000 -0.00000 -0.00444 D121 0.00269 0.00000 0.00000 0.00000 0.00000 0.00269 D122 3.14122 0.00000 0.00000 0.00000 0.00000 3.14122 D123 -3.14048 -0.00000 0.00000 -0.00000 -0.00000 -3.14048 D124 -0.00194 0.00000 0.00000 0.00000 0.00000 -0.00194 Item Value Threshold Converged? Maximum Force 0.041058 0.000002 NO RMS Force 0.002547 0.000001 NO Maximum Displacement 0.044420 0.000006 NO RMS Displacement 0.003139 0.000004 NO Predicted change in Energy=-1.965462D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.754803 -1.552233 2.612586 2 9 0 -3.554731 -0.921596 1.741498 3 9 0 -6.939369 -0.985524 -1.488675 4 8 0 -0.783842 0.305969 -1.223470 5 7 0 -2.200845 2.003599 0.785577 6 7 0 1.568682 -1.038818 0.238928 7 7 0 -1.991763 2.742904 -0.323194 8 7 0 -3.826210 3.466174 0.768794 9 7 0 8.686066 0.779607 -1.727792 10 6 0 -1.506135 -0.180209 -0.118328 11 6 0 -0.867524 -1.539485 0.287552 12 6 0 -1.385315 0.832510 1.045793 13 6 0 -2.976247 -0.397434 -0.489820 14 6 0 -0.780546 -2.489021 -0.909941 15 6 0 0.497821 -1.351739 0.898139 16 6 0 -3.934373 -0.762644 0.453816 17 6 0 -3.420808 -0.238653 -1.803009 18 6 0 2.667644 -0.933346 1.067775 19 6 0 -5.270007 -0.966305 0.154485 20 6 0 -4.752781 -0.434089 -2.157115 21 6 0 -3.303624 2.437507 1.414806 22 6 0 2.413441 -1.173951 2.390566 23 6 0 -5.652615 -0.794612 -1.167308 24 6 0 3.972342 -0.574430 0.480632 25 6 0 -2.990202 3.608790 -0.288482 26 6 0 5.155712 -0.657576 1.226384 27 6 0 4.032839 -0.140943 -0.849983 28 6 0 6.372500 -0.307691 0.663176 29 6 0 5.245355 0.209933 -1.424305 30 6 0 6.418717 0.128394 -0.666565 31 6 0 7.678989 0.490383 -1.256587 32 1 0 -1.520573 -1.972834 1.052424 33 1 0 -0.340477 1.141659 1.128946 34 1 0 -1.715219 0.405046 1.992569 35 1 0 -0.119484 -2.068215 -1.668225 36 1 0 -1.769389 -2.646635 -1.346526 37 1 0 -0.381868 -3.454544 -0.591587 38 1 0 -1.022088 1.242479 -1.339963 39 1 0 -2.695073 0.036817 -2.559139 40 1 0 -5.980235 -1.245414 0.922480 41 1 0 -5.095143 -0.311831 -3.177479 42 1 0 -3.672150 1.982954 2.323936 43 1 0 3.092167 -1.143011 3.229904 44 1 0 -3.111665 4.366898 -1.048674 45 1 0 5.132615 -1.009309 2.252069 46 1 0 3.116094 -0.081199 -1.424579 47 1 0 7.286464 -0.375094 1.242332 48 1 0 5.289651 0.547576 -2.453644 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.441687 0.000000 3 F 8.737378 4.679089 0.000000 4 O 4.531629 4.239785 6.295141 0.000000 5 N 4.971696 3.362077 6.046543 2.987661 0.000000 6 N 2.561297 5.340489 8.681842 3.079193 4.874881 7 N 5.883080 4.487136 6.303834 2.864999 1.348948 8 N 7.040573 4.502487 5.882647 4.817885 2.186600 9 N 9.337092 12.836168 15.726637 9.495148 11.240108 10 C 3.801602 2.864499 5.660955 1.406916 2.463470 11 C 2.835117 3.117183 6.350524 2.386607 3.818275 12 C 3.566784 2.875285 6.369952 2.405945 1.450604 13 C 4.987907 2.363931 4.129152 2.416538 2.827163 14 C 3.955131 4.145244 6.366045 2.812521 5.007561 15 C 1.745155 4.161665 7.819385 2.981925 4.307408 16 C 5.222271 1.351857 3.585100 3.725730 3.281354 17 C 6.217612 3.612184 3.610663 2.754282 3.635489 18 C 2.535433 6.258753 9.941471 4.324171 5.692756 19 C 6.533293 2.337259 2.342458 4.862419 4.317217 20 C 7.371145 4.107574 2.352033 4.143894 4.595012 21 C 5.815801 3.384281 5.776330 4.225312 1.341763 22 C 1.715654 6.008664 10.127145 5.047181 5.827902 23 C 7.477740 3.588648 1.339947 4.991932 4.853706 24 C 3.981694 7.639839 11.095612 5.128387 6.696825 25 C 7.005528 4.996390 6.176091 4.080546 2.086463 26 C 4.699996 8.729655 12.400406 6.496807 7.835502 27 C 4.972589 8.055831 11.023184 4.851767 6.792123 28 C 6.075163 10.004478 13.501695 7.426253 8.880275 29 C 6.290212 9.420413 12.243396 6.033305 7.971619 30 C 6.757016 10.313628 13.429637 7.226239 8.939908 31 C 8.190674 11.712330 14.694508 8.464905 10.201538 32 H 2.790761 2.391176 6.065914 3.303847 4.043019 33 H 3.264641 3.868291 7.410953 2.535510 2.078897 34 H 3.211911 2.281846 6.429967 3.349655 2.061076 35 H 4.399541 4.974120 6.907625 2.505180 5.189690 36 H 4.821185 3.962208 5.432144 3.115175 5.133877 37 H 3.895835 4.682539 7.064110 3.834360 5.915791 38 H 5.156589 4.537941 6.324581 0.973337 2.546899 39 H 6.416655 4.489214 4.495011 2.347180 3.911472 40 H 6.950636 2.580449 2.607901 5.832186 4.985842 41 H 8.323781 5.190474 2.589805 4.773589 5.426232 42 H 5.672635 2.964698 5.832888 4.872237 2.128783 43 H 2.451900 6.815103 11.086997 6.079106 6.625094 44 H 7.961817 5.995794 6.594948 4.684065 3.127180 45 H 4.426056 8.702779 12.638296 6.986686 8.062744 46 H 4.902890 7.431703 10.096249 3.924263 6.123806 47 H 6.776861 10.866432 14.498460 8.466042 9.791621 48 H 7.116230 9.898524 12.362463 6.201534 8.289758 6 7 8 9 10 6 N 0.000000 7 N 5.224382 0.000000 8 N 7.048445 2.254053 0.000000 9 N 7.604723 10.947304 13.038698 0.000000 10 C 3.212373 2.970251 4.412012 10.363039 0.000000 11 C 2.487596 4.469427 5.834556 10.035482 1.555697 12 C 3.588732 2.427243 3.601512 10.446449 1.547700 13 C 4.647454 3.295254 4.151387 11.786754 1.531804 14 C 2.990295 5.402254 6.896272 10.048361 2.546319 15 C 1.295848 4.945278 6.475049 8.859205 2.534073 16 C 5.514170 4.082443 4.241911 12.900134 2.561820 17 C 5.450210 3.622389 4.528163 12.149853 2.550988 18 C 1.380517 6.095874 7.849542 6.853526 4.403917 19 C 6.839595 4.973258 4.701999 14.190249 3.854752 20 C 6.787313 4.591271 4.963016 13.500370 3.842111 21 C 6.099746 2.198839 1.322340 12.505088 3.526175 22 C 2.315475 6.489380 7.943182 7.753909 4.758691 23 C 7.360997 5.160270 5.023798 14.435723 4.321013 24 C 2.460012 6.871782 8.787886 5.378638 5.525204 25 C 6.531604 1.322061 1.355390 12.100047 4.072828 26 C 3.739946 8.065411 9.893919 4.822453 6.812953 27 C 2.839714 6.699993 8.797522 4.823949 5.587226 28 C 4.877622 8.957675 10.875058 3.500219 7.918326 29 C 4.224174 7.746241 9.884638 3.500733 6.887699 30 C 5.070024 8.814178 10.870123 2.586727 7.949785 31 C 6.473861 9.973390 12.055170 1.148864 9.279646 32 H 3.328312 4.934828 5.914323 10.930738 2.141115 33 H 3.031749 2.720191 4.205165 9.474731 2.159117 34 H 3.992995 3.302244 3.914641 11.052970 2.200483 35 H 2.747144 5.334923 7.092837 9.254802 2.808834 36 H 4.030070 5.490336 6.787601 11.009135 2.767857 37 H 3.214052 6.408756 7.849234 10.072062 3.494169 38 H 3.795959 2.055569 4.153887 9.726918 1.936682 39 H 5.212080 3.580083 4.910712 11.435611 2.723643 40 H 7.582617 5.776357 5.182906 15.040780 4.715455 41 H 7.523757 5.206661 5.608617 13.900164 4.717702 42 H 6.398804 3.226225 2.154564 13.061014 3.916064 43 H 3.358244 7.319234 8.669809 7.717962 5.769057 44 H 7.265352 2.101871 2.150597 12.349750 4.911157 45 H 4.093314 8.453865 10.123764 5.627303 7.097829 46 H 2.465516 5.939596 8.098785 5.644247 4.804278 47 H 5.842977 9.912531 11.767375 3.480497 8.899391 48 H 4.859239 7.897928 10.099567 3.480853 7.222609 11 12 13 14 15 11 C 0.000000 12 C 2.543501 0.000000 13 C 2.520972 2.530205 0.000000 14 C 1.530742 3.901693 3.061428 0.000000 15 C 1.507392 2.887723 3.860865 2.489334 0.000000 16 C 3.168074 3.064744 1.393496 3.845365 4.493195 17 C 3.547093 3.661461 1.395461 3.582277 4.887823 18 C 3.670635 4.420996 5.879354 4.268665 2.216294 19 C 4.441633 4.372757 2.449506 4.858696 5.828329 20 C 4.721602 4.816921 2.436655 4.642934 6.143735 21 C 4.798099 2.528260 3.430987 6.003420 5.392246 22 C 3.914206 4.501649 6.160222 4.777479 2.434861 23 C 5.056536 5.074958 2.789209 5.164718 6.511860 24 C 4.938919 5.568068 7.018262 5.309360 3.584804 25 C 5.598421 3.473282 4.011305 6.515527 6.179096 26 C 6.159427 6.711036 8.315154 6.569417 4.720758 27 C 5.221443 5.822196 7.023019 5.355907 4.125325 28 C 7.353663 7.850487 9.420007 7.641921 5.971356 29 C 6.584695 7.103152 8.296800 6.622719 5.511047 30 C 7.535348 8.020652 9.411328 7.664169 6.300485 31 C 8.918947 9.358398 10.719618 8.975564 7.720456 32 H 1.095122 2.808611 2.641853 2.159852 2.117422 33 H 2.859066 1.092782 3.454923 4.187190 2.640653 34 H 2.721557 1.089930 2.897658 4.204022 3.030118 35 H 2.159672 4.169224 3.513010 1.090447 2.735074 36 H 2.170104 4.239712 2.692463 1.092364 3.443184 37 H 2.162452 4.697526 4.010870 1.092030 2.723036 38 H 3.226767 2.447824 2.689014 3.763955 3.748225 39 H 3.732066 3.917158 2.133006 3.572831 4.906671 40 H 5.160371 5.044430 3.426019 5.651645 6.478974 41 H 5.602352 5.736582 3.423530 5.338318 6.998094 42 H 4.941697 2.861257 3.750701 6.230401 5.526458 43 H 4.949119 5.359185 7.156667 5.826488 3.494471 44 H 6.458099 4.456342 4.798908 7.242720 7.037136 45 H 6.335777 6.879739 8.581724 6.866828 4.840630 46 H 4.574626 5.215389 6.171741 4.609366 3.723525 47 H 8.291859 8.757664 10.407886 8.612643 6.867167 48 H 7.055550 7.542043 8.548375 6.960692 6.148454 16 17 18 19 20 16 C 0.000000 17 C 2.373093 0.000000 18 C 6.632700 6.767071 0.000000 19 C 1.383834 2.789408 7.990087 0.000000 20 C 2.755848 1.392027 8.106286 2.427812 0.000000 21 C 3.400340 4.186872 6.865794 4.128076 4.806739 22 C 6.649430 7.245641 1.368315 8.004908 8.519597 23 C 2.362503 2.386245 8.616354 1.386724 1.385422 24 C 7.909001 7.745091 1.475058 9.256401 9.116205 25 C 4.533421 4.157166 7.381169 5.130812 4.789921 26 C 9.123462 9.105461 2.508324 10.485223 10.472643 27 C 8.097090 7.514963 2.483839 9.393249 8.887162 28 C 10.319033 10.099293 3.779035 11.672211 11.477887 29 C 9.420226 8.686025 3.763262 10.698082 10.045621 30 C 10.451588 9.911735 4.266823 11.768550 11.284525 31 C 11.805327 11.137126 5.704669 13.106852 12.498581 32 H 2.765741 3.843407 4.315314 3.984677 4.807915 33 H 4.122895 4.471025 3.654884 5.449161 5.722727 34 H 2.942092 4.210676 4.675043 4.230328 5.210643 35 H 4.556419 3.776798 4.067150 5.573541 4.937289 36 H 3.387892 2.955324 5.333992 4.163036 3.801716 37 H 4.578153 4.587446 4.290623 5.535509 5.538855 38 H 3.964791 2.856925 4.913811 5.015667 4.170934 39 H 3.354534 1.083655 6.546331 3.873022 2.148846 40 H 2.153663 3.872018 8.654727 1.082655 3.413033 41 H 3.838870 2.167469 8.869573 3.400132 1.083191 42 H 3.332329 4.693654 7.090539 3.994721 5.204775 43 H 7.564629 8.280515 2.213365 8.911531 9.542838 44 H 5.408006 4.677146 8.122337 5.877847 5.193398 45 H 9.246882 9.497295 2.735764 10.612081 10.839411 46 H 7.328152 6.549740 2.671907 8.579251 7.910773 47 H 11.255183 11.132762 4.655708 12.617366 12.510122 48 H 9.759745 8.770039 4.633406 10.981829 10.094654 21 22 23 24 25 21 C 0.000000 22 C 6.832244 0.000000 23 C 4.757275 8.824037 0.000000 24 C 7.929952 2.537213 9.767497 0.000000 25 C 2.090773 7.697485 5.220223 8.158915 0.000000 26 C 9.009740 3.023577 11.071065 1.401222 9.319475 27 C 8.099467 3.767056 9.712672 1.400752 7.981159 28 C 10.086051 4.405501 12.173379 2.421823 10.193364 29 C 9.279422 4.948547 10.947187 2.421688 8.981465 30 C 10.207254 5.204267 12.116920 2.791912 10.039117 31 C 11.469326 6.617986 13.393688 4.229774 11.157658 32 H 4.770923 4.231466 4.836237 5.696894 5.925569 33 H 3.246718 3.812846 6.102519 4.686756 3.888044 34 H 2.643433 4.438183 5.189132 5.966045 4.134339 35 H 6.320234 4.867156 5.699870 4.857162 6.509462 36 H 5.985594 5.799200 4.305990 6.371814 6.460665 37 H 6.875939 4.680608 5.931903 5.329527 7.535647 38 H 3.771240 5.617726 5.061752 5.617835 3.252463 39 H 4.682508 7.215431 3.372762 7.353112 4.242873 40 H 4.579361 8.521395 2.162816 9.984951 5.828382 41 H 5.644244 9.387503 2.141177 9.781106 5.305502 42 H 1.081179 6.856012 4.881178 8.268994 3.151687 43 H 7.551214 1.079868 9.794288 2.942192 8.482563 44 H 3.134985 8.547291 5.754276 8.771469 1.080450 45 H 9.151594 2.727672 11.316334 2.161791 9.683047 46 H 7.457799 4.030280 8.801443 2.146222 7.224512 47 H 10.958578 5.069810 13.168224 3.406365 11.127650 48 H 9.611510 5.890893 11.099068 3.406491 9.089275 26 27 28 29 30 26 C 0.000000 27 C 2.416413 0.000000 28 C 1.385711 2.791320 0.000000 29 C 2.790477 1.386778 2.428161 0.000000 30 C 2.407527 2.408028 1.400185 1.399142 0.000000 31 C 3.721543 3.722676 2.455469 2.455475 1.437862 32 H 6.806831 6.149420 8.076188 7.528376 8.390615 33 H 5.784016 4.968614 6.883430 6.211982 7.066631 34 H 6.994706 6.435712 8.227180 7.756461 8.562036 35 H 6.180321 4.650343 7.119040 5.833606 6.969684 36 H 7.650702 6.339629 8.706315 7.574474 8.672267 37 H 6.464738 5.525971 7.556361 6.766642 7.687068 38 H 6.954248 5.263670 7.816363 6.352488 7.553822 39 H 8.743408 6.943890 9.629271 8.022980 9.308672 40 H 11.155592 10.228545 12.390990 11.560247 12.575628 41 H 11.162150 9.421598 12.093696 10.501036 11.792687 42 H 9.279449 8.599510 10.435525 9.834369 10.686819 43 H 2.916841 4.305170 4.248110 5.303616 5.278720 44 H 9.938348 8.450092 10.711284 9.341372 10.437390 45 H 1.084564 3.403864 2.134049 3.874918 3.386275 46 H 3.394092 1.083583 3.874816 2.149072 3.394972 47 H 2.149454 3.875395 1.084111 3.408715 2.156473 48 H 3.874653 2.150666 3.408608 1.084207 2.155030 31 32 33 34 35 31 C 0.000000 32 H 9.799537 0.000000 33 H 8.392066 3.331449 0.000000 34 H 9.940597 2.564386 1.782796 0.000000 35 H 8.217790 3.061712 4.263367 4.697319 0.000000 36 H 9.955944 2.504172 4.745622 4.523853 1.777708 37 H 8.999005 2.488953 4.907854 4.832403 1.774796 38 H 8.733920 4.038594 2.563254 3.505353 3.447194 39 H 10.465349 4.296689 4.512955 4.670519 3.443623 40 H 13.940435 4.520466 6.127611 4.696751 6.460430 41 H 12.942637 5.781744 6.577597 6.218295 5.488161 42 H 11.995678 4.679134 3.638108 2.535582 6.706024 43 H 6.620840 5.167920 4.627827 5.199850 5.929787 44 H 11.467730 6.865741 4.777414 5.186087 7.123740 45 H 4.587349 6.828795 5.986886 6.997183 6.638866 46 H 4.601624 5.586815 4.468081 5.937585 3.804808 47 H 2.673523 8.952806 7.777122 9.066520 8.135483 48 H 2.673042 8.063754 6.699719 8.298032 6.059538 36 37 38 39 40 36 H 0.000000 37 H 1.774222 0.000000 38 H 3.960267 4.799164 0.000000 39 H 3.086784 4.627286 2.395597 0.000000 40 H 4.984278 6.205995 5.990950 4.955611 0.000000 41 H 4.456943 6.227234 4.730975 2.502846 4.297049 42 H 6.206923 6.992326 4.582062 5.346639 4.208764 43 H 6.843926 5.658259 6.595555 8.270257 9.361793 44 H 7.147032 8.296727 3.770037 4.604851 6.603953 45 H 7.954142 6.668963 7.473528 9.247421 11.194596 46 H 5.518650 4.930422 4.345553 5.922061 9.466112 47 H 9.688682 8.464608 8.849680 10.688869 13.299063 48 H 7.826797 7.186818 6.446800 8.001738 11.900562 41 42 43 44 45 41 H 0.000000 42 H 6.128337 0.000000 43 H 10.429644 7.506559 0.000000 44 H 5.509674 4.167953 9.335570 0.000000 45 H 11.600582 9.299607 2.266598 10.381072 0.000000 46 H 8.399420 8.024484 4.774121 7.662366 4.294821 47 H 13.146974 11.261505 4.704495 11.655741 2.461882 48 H 10.445404 10.256679 6.323745 9.335056 4.959062 46 47 48 46 H 0.000000 47 H 4.958909 0.000000 48 H 2.485696 4.301026 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2894300 0.0617811 0.0598765 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3108.2919231823 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : TetraHydroFuran, Eps= 7.425700 Eps(inf)= 1.974025 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-44069.chk" B after Tr= -0.000428 -0.000143 0.000224 Rot= 1.000000 0.000005 0.000012 0.000010 Ang= 0.00 deg. ExpMin= 1.17D-01 ExpMax= 2.19D+04 ExpMxC= 3.30D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 1009 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 1009 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= 41314563. Iteration 1 A*A^-1 deviation from unit magnitude is 4.22D-15 for 2811. Iteration 1 A*A^-1 deviation from orthogonality is 2.44D-15 for 3605 846. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 2811. Iteration 1 A^-1*A deviation from orthogonality is 2.38D-15 for 3437 3131. Error on total polarization charges = 0.00945 SCF Done: E(RM062X) = -1794.87981439 A.U. after 10 cycles NFock= 10 Conv=0.79D-08 -V/T= 2.0070 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000019645 -0.000012825 -0.000005926 2 9 -0.000000194 -0.000003060 -0.000000650 3 9 -0.000001931 0.000001119 -0.000000177 4 8 0.000001176 0.000003677 0.000000338 5 7 0.000006260 0.000007194 0.000011892 6 7 -0.000001530 -0.000004085 0.000004236 7 7 -0.000002618 -0.000000956 0.000003466 8 7 -0.000001417 -0.000000299 0.000003621 9 7 0.020416876 0.005866060 -0.009554848 10 6 0.000003019 -0.000003579 -0.000003255 11 6 0.000002720 -0.000001430 -0.000001642 12 6 0.000001627 -0.000006921 -0.000001292 13 6 -0.000002081 0.000009853 0.000004351 14 6 0.000002561 0.000000915 -0.000001178 15 6 -0.000013191 -0.000009560 0.000016717 16 6 0.000000114 0.000002424 0.000000747 17 6 0.000000815 -0.000004939 -0.000000298 18 6 -0.000005925 -0.000008953 0.000021903 19 6 -0.000000361 -0.000000596 -0.000000196 20 6 -0.000000948 0.000001883 0.000000621 21 6 -0.000002210 -0.000006463 -0.000000958 22 6 0.000004483 0.000012023 -0.000015815 23 6 0.000001375 0.000000836 0.000000382 24 6 0.000056441 0.000016567 -0.000028146 25 6 -0.000001275 -0.000000228 0.000004666 26 6 -0.000093557 -0.000023165 -0.000001584 27 6 -0.000059745 -0.000017927 0.000067882 28 6 0.000007049 0.000079007 -0.000239184 29 6 0.000211590 -0.000013477 0.000138533 30 6 -0.000510718 -0.000144662 0.000234036 31 6 -0.019979109 -0.005735610 0.009348404 32 1 -0.000007648 0.000001340 -0.000006876 33 1 -0.000000529 -0.000000234 -0.000000560 34 1 0.000004275 -0.000003533 0.000001318 35 1 -0.000001796 0.000002875 -0.000002971 36 1 -0.000000946 -0.000000958 -0.000002289 37 1 0.000002218 0.000001349 -0.000003903 38 1 -0.000004067 -0.000000997 -0.000001114 39 1 -0.000000324 0.000003470 0.000001003 40 1 0.000000159 -0.000001353 -0.000000221 41 1 -0.000000641 0.000002991 0.000000576 42 1 0.000001551 -0.000001754 0.000004112 43 1 0.000000104 -0.000002178 -0.000004722 44 1 -0.000000508 0.000001092 0.000005831 45 1 -0.000010226 -0.000007774 0.000003321 46 1 -0.000007798 -0.000001185 0.000005001 47 1 0.000005885 -0.000001213 0.000001086 48 1 0.000000640 0.000005236 -0.000006239 ------------------------------------------------------------------- Cartesian Forces: Max 0.020416876 RMS 0.002716333 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.023292224 RMS 0.001444997 Search for a local minimum. Step number 226 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 63 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Use linear search instead of GDIIS. Skip linear search -- no minimum in search direction. Steepest descent instead of Quadratic search. Steepest descent step scaled to max of 0.05000. Iteration 1 RMS(Cart)= 0.00313738 RMS(Int)= 0.00000013 Iteration 2 RMS(Cart)= 0.00000036 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29786 -0.00001 0.00000 -0.00002 -0.00002 3.29784 R2 3.24212 0.00002 0.00000 0.00005 0.00005 3.24216 R3 2.55464 -0.00000 0.00000 -0.00000 -0.00000 2.55464 R4 2.53213 0.00000 0.00000 0.00000 0.00000 2.53214 R5 2.65869 0.00000 0.00000 0.00000 0.00000 2.65869 R6 1.83934 -0.00000 0.00000 -0.00000 -0.00000 1.83934 R7 2.54914 -0.00000 0.00000 -0.00000 -0.00000 2.54914 R8 2.74124 0.00000 0.00000 0.00001 0.00001 2.74125 R9 2.53556 -0.00000 0.00000 -0.00000 -0.00000 2.53556 R10 2.44880 0.00001 0.00000 0.00003 0.00003 2.44883 R11 2.60880 0.00001 0.00000 0.00002 0.00002 2.60882 R12 2.49833 0.00000 0.00000 0.00000 0.00000 2.49833 R13 2.49886 0.00000 0.00000 0.00000 0.00000 2.49886 R14 2.56132 -0.00000 0.00000 -0.00000 -0.00000 2.56131 R15 2.17104 0.02329 0.00000 0.05000 0.05000 2.22104 R16 2.93984 0.00000 0.00000 0.00000 0.00000 2.93984 R17 2.92473 -0.00000 0.00000 -0.00000 -0.00000 2.92473 R18 2.89469 0.00000 0.00000 0.00000 0.00000 2.89469 R19 2.89268 -0.00000 0.00000 -0.00000 -0.00000 2.89268 R20 2.84856 0.00000 0.00000 0.00001 0.00001 2.84856 R21 2.06948 0.00000 0.00000 0.00000 0.00000 2.06948 R22 2.06506 -0.00000 0.00000 -0.00000 -0.00000 2.06506 R23 2.05967 -0.00000 0.00000 -0.00000 -0.00000 2.05967 R24 2.63333 0.00000 0.00000 0.00000 0.00000 2.63333 R25 2.63704 -0.00000 0.00000 -0.00000 -0.00000 2.63704 R26 2.06065 -0.00000 0.00000 -0.00000 -0.00000 2.06065 R27 2.06427 0.00000 0.00000 0.00000 0.00000 2.06427 R28 2.06364 0.00000 0.00000 0.00000 0.00000 2.06364 R29 2.61507 0.00000 0.00000 0.00000 0.00000 2.61507 R30 2.63055 0.00000 0.00000 0.00000 0.00000 2.63055 R31 2.04781 0.00000 0.00000 0.00000 0.00000 2.04781 R32 2.58574 -0.00001 0.00000 -0.00002 -0.00002 2.58573 R33 2.78746 0.00004 0.00000 0.00009 0.00009 2.78755 R34 2.62053 -0.00000 0.00000 -0.00000 -0.00000 2.62053 R35 2.04592 0.00000 0.00000 0.00000 0.00000 2.04592 R36 2.61807 -0.00000 0.00000 -0.00000 -0.00000 2.61807 R37 2.04693 0.00000 0.00000 0.00000 0.00000 2.04693 R38 2.04313 -0.00000 0.00000 -0.00000 -0.00000 2.04313 R39 2.04065 -0.00000 0.00000 -0.00001 -0.00001 2.04065 R40 2.64793 -0.00007 0.00000 -0.00015 -0.00015 2.64777 R41 2.64704 -0.00007 0.00000 -0.00015 -0.00015 2.64689 R42 2.04175 0.00000 0.00000 0.00000 0.00000 2.04175 R43 2.61861 0.00009 0.00000 0.00019 0.00019 2.61880 R44 2.04953 0.00001 0.00000 0.00002 0.00002 2.04954 R45 2.62063 0.00009 0.00000 0.00019 0.00019 2.62082 R46 2.04768 0.00000 0.00000 0.00001 0.00001 2.04768 R47 2.64597 -0.00017 0.00000 -0.00037 -0.00037 2.64560 R48 2.04867 0.00001 0.00000 0.00001 0.00001 2.04869 R49 2.64399 -0.00018 0.00000 -0.00038 -0.00038 2.64362 R50 2.04885 0.00001 0.00000 0.00001 0.00001 2.04887 R51 2.71717 0.00050 0.00000 0.00107 0.00107 2.71824 A1 1.56070 -0.00000 0.00000 -0.00001 -0.00001 1.56069 A2 1.87637 -0.00000 0.00000 -0.00000 -0.00000 1.87637 A3 2.09759 0.00000 0.00000 0.00000 0.00000 2.09759 A4 1.91305 -0.00000 0.00000 -0.00000 -0.00000 1.91305 A5 2.26401 -0.00000 0.00000 -0.00000 -0.00000 2.26401 A6 1.95074 0.00001 0.00000 0.00003 0.00003 1.95076 A7 1.79294 0.00000 0.00000 0.00000 0.00000 1.79294 A8 1.79177 -0.00000 0.00000 -0.00000 -0.00000 1.79177 A9 1.87143 0.00000 0.00000 0.00000 0.00000 1.87143 A10 1.90142 0.00000 0.00000 0.00000 0.00000 1.90142 A11 1.92966 -0.00000 0.00000 -0.00000 -0.00000 1.92966 A12 1.92137 -0.00000 0.00000 -0.00000 -0.00000 1.92137 A13 1.91063 0.00000 0.00000 0.00000 0.00000 1.91063 A14 1.92850 0.00000 0.00000 0.00000 0.00000 1.92850 A15 1.94037 -0.00000 0.00000 -0.00000 -0.00000 1.94036 A16 1.94837 0.00000 0.00000 0.00000 0.00000 1.94838 A17 1.85790 -0.00000 0.00000 -0.00000 -0.00000 1.85790 A18 1.92056 0.00000 0.00000 0.00000 0.00000 1.92056 A19 1.91219 -0.00000 0.00000 -0.00000 -0.00000 1.91219 A20 1.88232 -0.00000 0.00000 -0.00000 -0.00000 1.88232 A21 1.92777 0.00000 0.00000 0.00000 0.00000 1.92777 A22 1.89948 0.00000 0.00000 0.00000 0.00000 1.89948 A23 1.87788 -0.00000 0.00000 -0.00000 -0.00000 1.87788 A24 1.89335 -0.00000 0.00000 -0.00000 -0.00000 1.89334 A25 1.95316 -0.00000 0.00000 -0.00000 -0.00000 1.95316 A26 1.91161 -0.00000 0.00000 -0.00000 -0.00000 1.91161 A27 2.13272 0.00000 0.00000 0.00000 0.00000 2.13273 A28 2.11511 -0.00000 0.00000 -0.00000 -0.00000 2.11511 A29 2.03535 -0.00000 0.00000 -0.00000 -0.00000 2.03535 A30 1.91672 -0.00000 0.00000 -0.00000 -0.00000 1.91672 A31 1.92914 0.00000 0.00000 0.00000 0.00000 1.92915 A32 1.91892 -0.00000 0.00000 -0.00000 -0.00000 1.91892 A33 1.90343 -0.00000 0.00000 -0.00000 -0.00000 1.90343 A34 1.89927 0.00000 0.00000 0.00000 0.00000 1.89927 A35 1.89592 -0.00000 0.00000 -0.00000 -0.00000 1.89592 A36 1.98866 -0.00000 0.00000 -0.00001 -0.00001 1.98866 A37 2.11414 -0.00000 0.00000 -0.00000 -0.00000 2.11414 A38 2.18038 0.00000 0.00000 0.00001 0.00001 2.18038 A39 2.07459 0.00000 0.00000 0.00000 0.00000 2.07459 A40 2.04854 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2.10990 A59 2.25183 -0.00001 0.00000 -0.00002 -0.00002 2.25181 A60 2.06681 0.00000 0.00000 0.00000 0.00000 2.06681 A61 2.08225 0.00000 0.00000 0.00000 0.00000 2.08225 A62 2.13413 -0.00000 0.00000 -0.00000 -0.00000 2.13413 A63 2.11847 0.00002 0.00000 0.00004 0.00004 2.11851 A64 2.08474 0.00003 0.00000 0.00007 0.00007 2.08481 A65 2.07997 -0.00005 0.00000 -0.00011 -0.00011 2.07986 A66 2.00136 -0.00000 0.00000 -0.00000 -0.00000 2.00136 A67 2.12466 0.00000 0.00000 0.00000 0.00000 2.12466 A68 2.15715 -0.00000 0.00000 -0.00000 -0.00000 2.15715 A69 2.10631 -0.00001 0.00000 -0.00001 -0.00001 2.10629 A70 2.09969 -0.00001 0.00000 -0.00002 -0.00002 2.09968 A71 2.07712 0.00001 0.00000 0.00003 0.00003 2.07715 A72 2.10536 -0.00001 0.00000 -0.00001 -0.00001 2.10535 A73 2.07630 -0.00001 0.00000 -0.00001 -0.00001 2.07628 A74 2.10152 0.00001 0.00000 0.00003 0.00003 2.10155 A75 2.08704 0.00005 0.00000 0.00011 0.00011 2.08715 A76 2.10302 -0.00003 0.00000 -0.00005 -0.00005 2.10297 A77 2.09310 -0.00003 0.00000 -0.00006 -0.00006 2.09305 A78 2.08773 0.00005 0.00000 0.00011 0.00011 2.08784 A79 2.10331 -0.00003 0.00000 -0.00005 -0.00005 2.10325 A80 2.09215 -0.00003 0.00000 -0.00006 -0.00006 2.09209 A81 2.09994 -0.00004 0.00000 -0.00009 -0.00009 2.09985 A82 2.09098 0.00002 0.00000 0.00005 0.00005 2.09103 A83 2.09226 0.00002 0.00000 0.00004 0.00004 2.09230 A84 3.14138 0.00000 0.00000 0.00000 0.00000 3.14138 A85 3.14154 0.00000 0.00000 0.00000 0.00000 3.14154 D1 0.00633 0.00000 0.00000 0.00000 0.00000 0.00633 D2 -3.13701 0.00000 0.00000 0.00000 0.00000 -3.13701 D3 -0.00627 -0.00000 0.00000 -0.00000 -0.00000 -0.00627 D4 3.12700 -0.00000 0.00000 -0.00000 -0.00000 3.12700 D5 -2.89480 -0.00000 0.00000 -0.00000 -0.00000 -2.89480 D6 -0.81585 -0.00000 0.00000 -0.00001 -0.00001 -0.81585 D7 1.30662 -0.00000 0.00000 -0.00001 -0.00001 1.30661 D8 3.02910 -0.00000 0.00000 -0.00001 -0.00001 3.02910 D9 0.01431 0.00000 0.00000 0.00000 0.00000 0.01431 D10 -1.02098 0.00000 0.00000 0.00000 0.00000 -1.02098 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0.00000 0.00000 -0.00737 D85 0.00531 0.00000 0.00000 0.00000 0.00000 0.00531 D86 -3.12708 0.00000 0.00000 0.00000 0.00000 -3.12708 D87 3.13923 0.00000 0.00000 0.00000 0.00000 3.13923 D88 0.00683 0.00000 0.00000 0.00000 0.00000 0.00683 D89 -2.96367 0.00001 0.00000 0.00003 0.00003 -2.96364 D90 0.17803 0.00001 0.00000 0.00003 0.00003 0.17806 D91 0.18589 0.00001 0.00000 0.00003 0.00003 0.18592 D92 -2.95560 0.00001 0.00000 0.00003 0.00003 -2.95557 D93 3.14090 -0.00000 0.00000 -0.00000 -0.00000 3.14090 D94 -0.00130 0.00000 0.00000 0.00000 0.00000 -0.00130 D95 -0.00252 0.00000 0.00000 0.00000 0.00000 -0.00252 D96 3.13847 0.00000 0.00000 0.00000 0.00000 3.13847 D97 3.14015 -0.00000 0.00000 -0.00000 -0.00000 3.14015 D98 -0.00083 -0.00000 0.00000 -0.00000 -0.00000 -0.00083 D99 -0.00173 -0.00000 0.00000 -0.00000 -0.00000 -0.00173 D100 3.14047 -0.00000 0.00000 -0.00000 -0.00000 3.14047 D101 -3.13354 0.00000 0.00000 0.00000 0.00000 -3.13354 D102 0.02098 0.00000 0.00000 0.00000 0.00000 0.02098 D103 0.00795 0.00000 0.00000 0.00000 0.00000 0.00795 D104 -3.12072 0.00000 0.00000 0.00000 0.00000 -3.12072 D105 3.13514 -0.00000 0.00000 -0.00000 -0.00000 3.13513 D106 -0.00376 -0.00000 0.00000 -0.00000 -0.00000 -0.00376 D107 -0.00635 -0.00000 0.00000 -0.00000 -0.00000 -0.00635 D108 3.13794 -0.00000 0.00000 -0.00000 -0.00000 3.13794 D109 -0.00425 -0.00000 0.00000 -0.00000 -0.00000 -0.00425 D110 -3.13943 0.00000 0.00000 0.00000 0.00000 -3.13943 D111 3.12459 -0.00000 0.00000 -0.00000 -0.00000 3.12459 D112 -0.01059 -0.00000 0.00000 -0.00000 -0.00000 -0.01059 D113 0.00110 -0.00000 0.00000 -0.00000 -0.00000 0.00110 D114 -3.13891 -0.00000 0.00000 -0.00000 -0.00000 -3.13891 D115 3.13995 -0.00000 0.00000 -0.00000 -0.00000 3.13995 D116 -0.00006 -0.00000 0.00000 -0.00000 -0.00000 -0.00006 D117 -0.00112 0.00000 0.00000 0.00000 0.00000 -0.00112 D118 -3.13966 0.00000 0.00000 0.00000 0.00000 -3.13965 D119 3.13410 -0.00000 0.00000 -0.00000 -0.00000 3.13410 D120 -0.00444 0.00000 0.00000 0.00000 0.00000 -0.00444 D121 0.00269 0.00000 0.00000 0.00000 0.00000 0.00269 D122 3.14122 -0.00000 0.00000 -0.00000 -0.00000 3.14122 D123 -3.14048 0.00000 0.00000 0.00000 0.00000 -3.14048 D124 -0.00194 -0.00000 0.00000 -0.00000 -0.00000 -0.00194 Item Value Threshold Converged? Maximum Force 0.023292 0.000002 NO RMS Force 0.001445 0.000001 NO Maximum Displacement 0.044400 0.000006 NO RMS Displacement 0.003137 0.000004 NO Predicted change in Energy=-7.323632D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.754008 -1.552427 2.612878 2 9 0 -3.555438 -0.921551 1.741525 3 9 0 -6.939878 -0.985360 -1.488858 4 8 0 -0.784302 0.305822 -1.223300 5 7 0 -2.201331 2.003551 0.785655 6 7 0 1.568090 -1.039047 0.239288 7 7 0 -1.992161 2.742834 -0.323113 8 7 0 -3.826630 3.466202 0.768774 9 7 0 8.709562 0.785891 -1.738020 10 6 0 -1.506680 -0.180305 -0.118191 11 6 0 -0.868163 -1.539608 0.287747 12 6 0 -1.385872 0.832421 1.045925 13 6 0 -2.976784 -0.397459 -0.489766 14 6 0 -0.781154 -2.489160 -0.909730 15 6 0 0.497152 -1.351923 0.898427 16 6 0 -3.934989 -0.762601 0.453817 17 6 0 -3.421256 -0.238681 -1.802985 18 6 0 2.667025 -0.933616 1.068195 19 6 0 -5.270616 -0.966197 0.154406 20 6 0 -4.753217 -0.434053 -2.157171 21 6 0 -3.304122 2.437517 1.414823 22 6 0 2.412699 -1.174211 2.390957 23 6 0 -5.653132 -0.794509 -1.167415 24 6 0 3.971827 -0.574747 0.481129 25 6 0 -2.990563 3.608768 -0.288462 26 6 0 5.155105 -0.657952 1.226868 27 6 0 4.032527 -0.141246 -0.849391 28 6 0 6.372001 -0.308078 0.663642 29 6 0 5.245239 0.209579 -1.423567 30 6 0 6.418403 0.127983 -0.665895 31 6 0 7.679239 0.490056 -1.256044 32 1 0 -1.521286 -1.972916 1.052580 33 1 0 -0.341023 1.141517 1.129128 34 1 0 -1.715846 0.404983 1.992688 35 1 0 -0.120023 -2.068393 -1.667976 36 1 0 -1.769976 -2.646733 -1.346380 37 1 0 -0.382542 -3.454698 -0.591340 38 1 0 -1.022499 1.242340 -1.339822 39 1 0 -2.695458 0.036737 -2.559075 40 1 0 -5.980906 -1.245254 0.922362 41 1 0 -5.095509 -0.311798 -3.177559 42 1 0 -3.672714 1.982990 2.323940 43 1 0 3.091366 -1.143300 3.230340 44 1 0 -3.111952 4.366873 -1.048668 45 1 0 5.131946 -1.009710 2.252552 46 1 0 3.115850 -0.081419 -1.424095 47 1 0 7.285930 -0.375546 1.242860 48 1 0 5.289652 0.547249 -2.452901 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.441688 0.000000 3 F 8.737373 4.679090 0.000000 4 O 4.531639 4.239792 6.295140 0.000000 5 N 4.971695 3.362070 6.046555 2.987668 0.000000 6 N 2.561292 5.340511 8.681871 3.079218 4.874880 7 N 5.883091 4.487124 6.303832 2.865011 1.348947 8 N 7.040568 4.502462 5.882654 4.817896 2.186602 9 N 9.364234 12.862847 15.751330 9.519919 11.264956 10 C 3.801601 2.864507 5.660961 1.406918 2.463475 11 C 2.835108 3.117197 6.350531 2.386611 3.818276 12 C 3.566781 2.875291 6.369964 2.405946 1.450607 13 C 4.987901 2.363932 4.129156 2.416537 2.827168 14 C 3.955118 4.145263 6.366057 2.812518 5.007563 15 C 1.745142 4.161673 7.819393 2.981940 4.307405 16 C 5.222266 1.351857 3.585103 3.725732 3.281354 17 C 6.217604 3.612184 3.610666 2.754277 3.635502 18 C 2.535469 6.258799 9.941518 4.324213 5.692774 19 C 6.533288 2.337258 2.342460 4.862419 4.317220 20 C 7.371137 4.107574 2.352034 4.143890 4.595026 21 C 5.815789 3.384262 5.776346 4.225318 1.341762 22 C 1.715678 6.008682 10.127158 5.047194 5.827902 23 C 7.477734 3.588648 1.339949 4.991930 4.853716 24 C 3.981780 7.639935 11.095709 5.128474 6.696883 25 C 7.005534 4.996371 6.176087 4.080559 2.086465 26 C 4.700081 8.729715 12.400442 6.496825 7.835523 27 C 4.972667 8.055988 11.023389 4.851960 6.792239 28 C 6.075341 10.004611 13.501781 7.426311 8.880346 29 C 6.290366 9.420679 12.243742 6.033634 7.971852 30 C 6.757181 10.313811 13.429835 7.226429 8.940054 31 C 8.191405 11.713072 14.695225 8.465609 10.202200 32 H 2.790753 2.391191 6.065915 3.303850 4.043019 33 H 3.264650 3.868300 7.410961 2.535508 2.078900 34 H 3.211895 2.281857 6.429986 3.349655 2.061078 35 H 4.399529 4.974136 6.907639 2.505175 5.189690 36 H 4.821175 3.962233 5.432158 3.115170 5.133886 37 H 3.895818 4.682560 7.064122 3.834358 5.915792 38 H 5.156601 4.537941 6.324574 0.973335 2.546908 39 H 6.416646 4.489214 4.495013 2.347173 3.911488 40 H 6.950631 2.580447 2.607902 5.832187 4.985841 41 H 8.323772 5.190473 2.589806 4.773583 5.426249 42 H 5.672612 2.964679 5.832914 4.872241 2.128781 43 H 2.451915 6.815112 11.087003 6.079117 6.625089 44 H 7.961826 5.995772 6.594936 4.684079 3.127181 45 H 4.426140 8.702849 12.638342 6.986713 8.062784 46 H 4.902990 7.431895 10.096483 3.924469 6.123930 47 H 6.777020 10.866557 14.498544 8.466100 9.791694 48 H 7.116376 9.898798 12.362835 6.201864 8.289988 6 7 8 9 10 6 N 0.000000 7 N 5.224395 0.000000 8 N 7.048448 2.254053 0.000000 9 N 7.631565 10.970801 13.062320 0.000000 10 C 3.212388 2.970257 4.412016 10.388888 0.000000 11 C 2.487616 4.469434 5.834557 10.062032 1.555698 12 C 3.588725 2.427247 3.601516 10.472359 1.547700 13 C 4.647475 3.295254 4.151390 11.812245 1.531805 14 C 2.990320 5.402261 6.896277 10.074012 2.546317 15 C 1.295864 4.945288 6.475047 8.886213 2.534077 16 C 5.514192 4.082435 4.241900 12.926200 2.561824 17 C 5.450232 3.622398 4.528181 12.174182 2.550987 18 C 1.380529 6.095904 7.849561 6.880684 4.403953 19 C 6.839620 4.973249 4.701989 14.216064 3.854756 20 C 6.787338 4.591276 4.963034 13.524437 3.842113 21 C 6.099740 2.198836 1.322342 12.529840 3.526177 22 C 2.315451 6.489392 7.943182 7.780805 4.758698 23 C 7.361023 5.160267 5.023803 14.460645 4.321016 24 C 2.460084 6.871849 8.787943 5.405746 5.525288 25 C 6.531617 1.322062 1.355389 12.122820 4.072834 26 C 3.739950 8.065432 9.893941 4.848651 6.812981 27 C 2.839845 6.700131 8.797641 4.850145 5.587396 28 C 4.877700 8.957732 10.875124 3.525470 7.918410 29 C 4.224404 7.746506 9.884876 3.525982 6.887992 30 C 5.070193 8.814337 10.870266 2.613753 7.949966 31 C 6.474591 9.974034 12.055802 1.175323 9.280367 32 H 3.328332 4.934831 5.914319 10.957587 2.141115 33 H 3.031730 2.720198 4.205172 9.500531 2.159114 34 H 3.992978 3.302247 3.914644 11.079369 2.200482 35 H 2.747168 5.334929 7.092844 9.279731 2.808830 36 H 4.030097 5.490344 6.787612 11.034356 2.767858 37 H 3.214075 6.408762 7.849236 10.097715 3.494167 38 H 3.795980 2.055584 4.153901 9.750893 1.936681 39 H 5.212100 3.580100 4.910739 11.459051 2.723640 40 H 7.582642 5.776344 5.182887 15.066952 4.715460 41 H 7.523782 5.206670 5.608643 13.923261 4.717703 42 H 6.398790 3.226222 2.154565 13.086380 3.916064 43 H 3.358218 7.319243 8.669803 7.744063 5.769060 44 H 7.265370 2.101872 2.150596 12.371210 4.911163 45 H 4.093308 8.453907 10.123807 5.652272 7.097866 46 H 2.465656 5.939726 8.098908 5.669249 4.804472 47 H 5.843038 9.912595 11.767446 3.501616 8.899471 48 H 4.859449 7.898190 10.099806 3.501969 7.222904 11 12 13 14 15 11 C 0.000000 12 C 2.543497 0.000000 13 C 2.520975 2.530208 0.000000 14 C 1.530742 3.901688 3.061433 0.000000 15 C 1.507395 2.887714 3.860869 2.489338 0.000000 16 C 3.168082 3.064749 1.393497 3.845379 4.493201 17 C 3.547091 3.661466 1.395460 3.582275 4.887827 18 C 3.670678 4.421013 5.879394 4.268705 2.216337 19 C 4.441641 4.372764 2.449507 4.858711 5.828336 20 C 4.721602 4.816928 2.436657 4.642936 6.143740 21 C 4.798095 2.528261 3.430991 6.003420 5.392236 22 C 3.914213 4.501647 6.160230 4.777481 2.434861 23 C 5.056541 5.074967 2.789211 5.164728 6.511867 24 C 4.939014 5.568128 7.018351 5.309453 3.584900 25 C 5.598426 3.473287 4.011305 6.515534 6.179103 26 C 6.159466 6.711060 8.315185 6.569440 4.720804 27 C 5.221614 5.822310 7.023205 5.356105 4.125467 28 C 7.353770 7.850571 9.420091 7.642005 5.971481 29 C 6.584978 7.103377 8.297116 6.623038 5.511287 30 C 7.535538 8.020802 9.411516 7.664366 6.300669 31 C 8.919692 9.359087 10.720340 8.976297 7.721205 32 H 1.095123 2.808612 2.641850 2.159852 2.117424 33 H 2.859061 1.092782 3.454924 4.187179 2.640644 34 H 2.721548 1.089930 2.897663 4.204015 3.030097 35 H 2.159671 4.169215 3.513016 1.090447 2.735079 36 H 2.170107 4.239714 2.692472 1.092365 3.443190 37 H 2.162450 4.697520 4.010875 1.092030 2.723037 38 H 3.226769 2.447828 2.689009 3.763950 3.748239 39 H 3.732059 3.917161 2.133005 3.572821 4.906674 40 H 5.160381 5.044437 3.426020 5.651662 6.478981 41 H 5.602350 5.736590 3.423532 5.338316 6.998099 42 H 4.941689 2.861255 3.750707 6.230399 5.526438 43 H 4.949119 5.359179 7.156669 5.826485 3.494466 44 H 6.458105 4.456347 4.798907 7.242728 7.037148 45 H 6.335816 6.879778 8.581763 6.866845 4.840670 46 H 4.574831 5.215515 6.171956 4.609602 3.723690 47 H 8.291955 8.757746 10.407966 8.612714 6.867274 48 H 7.055835 7.542263 8.548703 6.961023 6.148683 16 17 18 19 20 16 C 0.000000 17 C 2.373092 0.000000 18 C 6.632744 6.767110 0.000000 19 C 1.383834 2.789407 7.990132 0.000000 20 C 2.755848 1.392027 8.106327 2.427811 0.000000 21 C 3.400335 4.186889 6.865805 4.128077 4.806759 22 C 6.649442 7.245646 1.368307 8.004921 8.519604 23 C 2.362504 2.386246 8.616398 1.386724 1.385422 24 C 7.909094 7.745179 1.475108 9.256497 9.116294 25 C 4.533407 4.157179 7.381197 5.130797 4.789930 26 C 9.123506 9.105480 2.508328 10.485268 10.472664 27 C 8.097267 7.515165 2.483865 9.393435 8.887369 28 C 10.319141 10.099354 3.779129 11.672317 11.477950 29 C 9.420525 8.686371 3.763372 10.698395 10.045973 30 C 10.451775 9.911927 4.266955 11.768742 11.284719 31 C 11.806061 11.137827 5.705369 13.107585 12.499280 32 H 2.765745 3.843398 4.315360 3.984680 4.807908 33 H 4.122899 4.471025 3.654893 5.449168 5.722730 34 H 2.942103 4.210684 4.675050 4.230343 5.210656 35 H 4.556431 3.776800 4.067184 5.573555 4.937294 36 H 3.387911 2.955322 5.334034 4.163056 3.801718 37 H 4.578167 4.587443 4.290661 5.535525 5.538856 38 H 3.964786 2.856918 4.913850 5.015661 4.170925 39 H 3.354533 1.083655 6.546365 3.873021 2.148847 40 H 2.153664 3.872017 8.654773 1.082655 3.413032 41 H 3.838870 2.167470 8.869612 3.400131 1.083191 42 H 3.332329 4.693672 7.090541 3.994731 5.204800 43 H 7.564633 8.280516 2.213346 8.911536 9.542840 44 H 5.407990 4.677156 8.122369 5.877827 5.193402 45 H 9.246936 9.497322 2.735750 10.612135 10.839442 46 H 7.328362 6.549965 2.671928 8.579470 7.911004 47 H 11.255284 11.132822 4.655775 12.617466 12.510184 48 H 9.760057 8.770404 4.633493 10.982159 10.095030 21 22 23 24 25 21 C 0.000000 22 C 6.832236 0.000000 23 C 4.757288 8.824048 0.000000 24 C 7.930004 2.537258 9.767591 0.000000 25 C 2.090772 7.697493 5.220219 8.158979 0.000000 26 C 9.009760 3.023643 11.071099 1.401141 9.319497 27 C 8.099574 3.767056 9.712872 1.400675 7.981293 28 C 10.086125 4.405664 12.173464 2.421830 10.193419 29 C 9.279642 4.948611 10.947526 2.421696 8.981725 30 C 10.207390 5.204393 12.117115 2.791993 10.039270 31 C 11.469977 6.618674 13.394406 4.230423 11.158282 32 H 4.770917 4.231479 4.836236 5.696992 5.925569 33 H 3.246721 3.812845 6.102525 4.686805 3.888052 34 H 2.643434 4.438171 5.189147 5.966097 4.134342 35 H 6.320234 4.867153 5.699881 4.857248 6.509471 36 H 5.985603 5.799205 4.306003 6.371908 6.460674 37 H 6.875937 4.680608 5.931913 5.329619 7.535653 38 H 3.771249 5.617741 5.061744 5.617914 3.252478 39 H 4.682529 7.215433 3.372762 7.353192 4.242898 40 H 4.579355 8.521410 2.162816 9.985047 5.828360 41 H 5.644269 9.387509 2.141176 9.781193 5.305518 42 H 1.081179 6.855995 4.881200 8.269038 3.151686 43 H 7.551200 1.079865 9.794292 2.942215 8.482569 44 H 3.134985 8.547304 5.754265 8.771535 1.080450 45 H 9.151634 2.727732 11.316378 2.161714 9.683090 46 H 7.457917 4.030290 8.801672 2.146147 7.224640 47 H 10.958654 5.069948 13.168306 3.406346 11.127713 48 H 9.611730 5.890945 11.099429 3.406474 9.089535 26 27 28 29 30 26 C 0.000000 27 C 2.416199 0.000000 28 C 1.385811 2.791101 0.000000 29 C 2.790258 1.386877 2.427757 0.000000 30 C 2.407523 2.408020 1.399989 1.398942 0.000000 31 C 3.722100 3.723227 2.455827 2.455827 1.438430 32 H 6.806886 6.149580 8.076319 7.528642 8.390803 33 H 5.784035 4.968697 6.883509 6.212173 7.066767 34 H 6.994732 6.435804 8.227278 7.756655 8.562173 35 H 6.180326 4.650553 7.119096 5.833946 6.969881 36 H 7.650725 6.339835 8.706394 7.574809 8.672466 37 H 6.464766 5.526155 7.556458 6.766939 7.687264 38 H 6.954264 5.263850 7.816412 6.352806 7.554004 39 H 8.743414 6.944096 9.629310 8.023336 9.308862 40 H 11.155644 10.228724 12.391108 11.560548 12.575818 41 H 11.162163 9.421810 12.093744 10.501400 11.792881 42 H 9.279468 8.599601 10.435607 9.834566 10.686945 43 H 2.916930 4.305125 4.248306 5.303612 5.278824 44 H 9.938368 8.450233 10.711328 9.341644 10.437546 45 H 1.084572 3.403675 2.134164 3.874707 3.386244 46 H 3.393900 1.083587 3.874602 2.149181 3.394933 47 H 2.149517 3.875183 1.084118 3.408317 2.156268 48 H 3.874443 2.150728 3.408211 1.084214 2.154820 31 32 33 34 35 31 C 0.000000 32 H 9.800288 0.000000 33 H 8.392738 3.331452 0.000000 34 H 9.941284 2.564383 1.782795 0.000000 35 H 8.218506 3.061711 4.263350 4.697308 0.000000 36 H 9.956670 2.504173 4.745617 4.523856 1.777708 37 H 8.999736 2.488953 4.907843 4.832395 1.774797 38 H 8.734598 4.038595 2.563257 3.505356 3.447188 39 H 10.466028 4.296677 4.512953 4.670523 3.443617 40 H 13.941174 4.520472 6.127619 4.696767 6.460446 41 H 12.943315 5.781736 6.577600 6.218308 5.488163 42 H 11.996332 4.679124 3.638107 2.535580 6.706021 43 H 6.621486 5.167926 4.627826 5.199832 5.929782 44 H 11.468328 6.865741 4.777423 5.186090 7.123752 45 H 4.587837 6.828850 5.986923 6.997224 6.638865 46 H 4.602102 5.587012 4.468164 5.937700 3.805052 47 H 2.673665 8.952924 7.777199 9.066612 8.135529 48 H 2.673175 8.064025 6.699894 8.298223 6.059890 36 37 38 39 40 36 H 0.000000 37 H 1.774223 0.000000 38 H 3.960260 4.799161 0.000000 39 H 3.086771 4.627276 2.395590 0.000000 40 H 4.984302 6.206015 5.990944 4.955610 0.000000 41 H 4.456939 6.227232 4.730966 2.502847 4.297048 42 H 6.206931 6.992320 4.582069 5.346659 4.208769 43 H 6.843926 5.658254 6.595570 8.270256 9.361799 44 H 7.147042 8.296735 3.770052 4.604876 6.603925 45 H 7.954162 6.668979 7.473558 9.247435 11.194659 46 H 5.518893 4.930644 4.345730 5.922284 9.466327 47 H 9.688751 8.464687 8.849734 10.688910 13.299175 48 H 7.827149 7.187126 6.447119 8.002117 11.900880 41 42 43 44 45 41 H 0.000000 42 H 6.128368 0.000000 43 H 10.429645 7.506533 0.000000 44 H 5.509686 4.167953 9.335581 0.000000 45 H 11.600605 9.299645 2.266690 10.381116 0.000000 46 H 8.399651 8.024597 4.774092 7.662491 4.294659 47 H 13.147023 11.261586 4.704667 11.655797 2.461968 48 H 10.445797 10.256879 6.323736 9.335329 4.958858 46 47 48 46 H 0.000000 47 H 4.958702 0.000000 48 H 2.485775 4.300619 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2892843 0.0617339 0.0598289 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3107.4158191106 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : TetraHydroFuran, Eps= 7.425700 Eps(inf)= 1.974025 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-44069.chk" B after Tr= 0.000428 0.000145 -0.000221 Rot= 1.000000 -0.000005 -0.000012 -0.000010 Ang= -0.00 deg. ExpMin= 1.17D-01 ExpMax= 2.19D+04 ExpMxC= 3.30D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 1009 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 1009 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= 41359107. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 3303. Iteration 1 A*A^-1 deviation from orthogonality is 2.17D-15 for 1344 232. Iteration 1 A^-1*A deviation from unit magnitude is 3.89D-15 for 2130. Iteration 1 A^-1*A deviation from orthogonality is 1.89D-15 for 2408 911. Error on total polarization charges = 0.00946 SCF Done: E(RM062X) = -1794.87932467 A.U. after 10 cycles NFock= 10 Conv=0.84D-08 -V/T= 2.0070 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000038738 0.000000613 0.000002586 2 9 0.000002072 -0.000003232 -0.000000180 3 9 0.000002769 0.000001698 0.000001072 4 8 0.000004517 -0.000002074 0.000005235 5 7 0.000008599 0.000004147 0.000012848 6 7 0.000003293 0.000006762 -0.000011960 7 7 -0.000000528 -0.000001380 0.000000571 8 7 0.000000816 -0.000004182 0.000005888 9 7 -0.035992236 -0.010331108 0.016838076 10 6 0.000001423 0.000003375 -0.000005326 11 6 -0.000001025 -0.000002138 -0.000004018 12 6 -0.000001677 -0.000003153 -0.000002442 13 6 -0.000002983 0.000006359 0.000005985 14 6 0.000007289 -0.000002592 -0.000001748 15 6 0.000019047 0.000000470 -0.000017657 16 6 -0.000001925 0.000002516 0.000000127 17 6 0.000001112 -0.000004741 -0.000001783 18 6 0.000013677 0.000001096 -0.000043762 19 6 0.000000846 -0.000000381 0.000000365 20 6 0.000000611 0.000002483 0.000000257 21 6 -0.000006196 -0.000004157 0.000000700 22 6 -0.000012177 -0.000001740 0.000027551 23 6 -0.000002653 0.000000241 -0.000000207 24 6 -0.000100271 -0.000023288 0.000046833 25 6 0.000000158 -0.000000867 0.000003938 26 6 0.000168569 0.000017804 -0.000007684 27 6 0.000101757 0.000058022 -0.000114456 28 6 -0.000012432 -0.000137192 0.000418327 29 6 -0.000373755 0.000029193 -0.000246181 30 6 0.000899906 0.000257650 -0.000414960 31 6 0.035218758 0.010114206 -0.016477993 32 1 -0.000006188 0.000001508 -0.000006285 33 1 0.000000070 0.000002162 -0.000000667 34 1 0.000002647 -0.000003269 0.000002122 35 1 -0.000002253 0.000003208 -0.000003630 36 1 0.000000516 0.000000894 0.000000435 37 1 0.000001698 0.000001192 -0.000004658 38 1 -0.000004873 0.000001964 -0.000001431 39 1 -0.000000987 0.000003328 0.000000455 40 1 0.000000332 -0.000001312 -0.000000155 41 1 -0.000000296 0.000003067 0.000000752 42 1 0.000001176 -0.000001605 0.000004328 43 1 0.000001755 -0.000003833 0.000003290 44 1 -0.000000374 0.000000949 0.000005800 45 1 0.000019657 0.000002130 -0.000013150 46 1 0.000013125 0.000005878 -0.000010908 47 1 -0.000009516 -0.000000948 -0.000006814 48 1 -0.000002587 0.000000276 0.000010513 ------------------------------------------------------------------- Cartesian Forces: Max 0.035992236 RMS 0.004788148 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.041057776 RMS 0.002547129 Search for a local minimum. Step number 227 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 63 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Use linear search instead of GDIIS. Skip linear search -- no minimum in search direction. Steepest descent instead of Quadratic search. Steepest descent step scaled to max of 0.05000. Iteration 1 RMS(Cart)= 0.00313863 RMS(Int)= 0.00000014 Iteration 2 RMS(Cart)= 0.00000028 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29784 0.00002 0.00000 0.00002 0.00002 3.29786 R2 3.24216 -0.00004 0.00000 -0.00005 -0.00005 3.24212 R3 2.55464 0.00000 0.00000 0.00000 0.00000 2.55464 R4 2.53214 -0.00000 0.00000 -0.00000 -0.00000 2.53213 R5 2.65869 -0.00000 0.00000 -0.00000 -0.00000 2.65869 R6 1.83934 0.00000 0.00000 0.00000 0.00000 1.83934 R7 2.54914 0.00000 0.00000 0.00000 0.00000 2.54914 R8 2.74125 -0.00000 0.00000 -0.00001 -0.00001 2.74124 R9 2.53556 0.00000 0.00000 0.00000 0.00000 2.53556 R10 2.44883 -0.00002 0.00000 -0.00003 -0.00003 2.44880 R11 2.60882 -0.00002 0.00000 -0.00002 -0.00002 2.60880 R12 2.49833 -0.00000 0.00000 -0.00000 -0.00000 2.49833 R13 2.49886 -0.00000 0.00000 -0.00000 -0.00000 2.49886 R14 2.56131 0.00000 0.00000 0.00000 0.00000 2.56132 R15 2.22104 -0.04106 0.00000 -0.05000 -0.05000 2.17104 R16 2.93984 -0.00000 0.00000 -0.00000 -0.00000 2.93984 R17 2.92473 0.00000 0.00000 0.00000 0.00000 2.92473 R18 2.89469 -0.00000 0.00000 -0.00000 -0.00000 2.89469 R19 2.89268 0.00000 0.00000 0.00000 0.00000 2.89268 R20 2.84856 -0.00000 0.00000 -0.00001 -0.00001 2.84856 R21 2.06948 -0.00000 0.00000 -0.00000 -0.00000 2.06948 R22 2.06506 0.00000 0.00000 0.00000 0.00000 2.06506 R23 2.05967 0.00000 0.00000 0.00000 0.00000 2.05967 R24 2.63333 -0.00000 0.00000 -0.00000 -0.00000 2.63333 R25 2.63704 0.00000 0.00000 0.00000 0.00000 2.63704 R26 2.06065 0.00000 0.00000 0.00000 0.00000 2.06065 R27 2.06427 -0.00000 0.00000 -0.00000 -0.00000 2.06427 R28 2.06364 -0.00000 0.00000 -0.00000 -0.00000 2.06364 R29 2.61507 -0.00000 0.00000 -0.00000 -0.00000 2.61507 R30 2.63055 -0.00000 0.00000 -0.00000 -0.00000 2.63055 R31 2.04781 -0.00000 0.00000 -0.00000 -0.00000 2.04781 R32 2.58573 0.00001 0.00000 0.00002 0.00002 2.58574 R33 2.78755 -0.00008 0.00000 -0.00010 -0.00010 2.78746 R34 2.62053 0.00000 0.00000 0.00000 0.00000 2.62053 R35 2.04592 -0.00000 0.00000 -0.00000 -0.00000 2.04592 R36 2.61807 0.00000 0.00000 0.00000 0.00000 2.61807 R37 2.04693 -0.00000 0.00000 -0.00000 -0.00000 2.04693 R38 2.04313 0.00000 0.00000 0.00000 0.00000 2.04313 R39 2.04065 0.00000 0.00000 0.00001 0.00001 2.04065 R40 2.64777 0.00013 0.00000 0.00015 0.00015 2.64793 R41 2.64689 0.00012 0.00000 0.00015 0.00015 2.64704 R42 2.04175 -0.00000 0.00000 -0.00000 -0.00000 2.04175 R43 2.61880 -0.00016 0.00000 -0.00019 -0.00019 2.61861 R44 2.04954 -0.00001 0.00000 -0.00002 -0.00002 2.04953 R45 2.62082 -0.00015 0.00000 -0.00019 -0.00019 2.62063 R46 2.04768 -0.00001 0.00000 -0.00001 -0.00001 2.04768 R47 2.64560 0.00030 0.00000 0.00037 0.00037 2.64597 R48 2.04869 -0.00001 0.00000 -0.00001 -0.00001 2.04867 R49 2.64362 0.00031 0.00000 0.00038 0.00038 2.64399 R50 2.04887 -0.00001 0.00000 -0.00001 -0.00001 2.04885 R51 2.71824 -0.00088 0.00000 -0.00107 -0.00107 2.71717 A1 1.56069 0.00000 0.00000 0.00001 0.00001 1.56070 A2 1.87637 -0.00000 0.00000 -0.00000 -0.00000 1.87637 A3 2.09759 -0.00000 0.00000 -0.00000 -0.00000 2.09759 A4 1.91305 0.00000 0.00000 0.00000 0.00000 1.91305 A5 2.26401 0.00000 0.00000 0.00000 0.00000 2.26401 A6 1.95076 -0.00002 0.00000 -0.00003 -0.00003 1.95074 A7 1.79294 -0.00000 0.00000 -0.00000 -0.00000 1.79294 A8 1.79177 0.00000 0.00000 0.00000 0.00000 1.79177 A9 1.87143 -0.00000 0.00000 -0.00000 -0.00000 1.87143 A10 1.90142 -0.00000 0.00000 -0.00000 -0.00000 1.90142 A11 1.92966 0.00000 0.00000 0.00000 0.00000 1.92966 A12 1.92137 0.00000 0.00000 0.00000 0.00000 1.92137 A13 1.91063 -0.00000 0.00000 -0.00000 -0.00000 1.91063 A14 1.92850 -0.00000 0.00000 -0.00000 -0.00000 1.92850 A15 1.94036 0.00000 0.00000 0.00000 0.00000 1.94037 A16 1.94838 -0.00000 0.00000 -0.00000 -0.00000 1.94838 A17 1.85790 0.00000 0.00000 0.00000 0.00000 1.85790 A18 1.92056 -0.00000 0.00000 -0.00000 -0.00000 1.92056 A19 1.91219 -0.00000 0.00000 -0.00000 -0.00000 1.91219 A20 1.88232 0.00000 0.00000 0.00000 0.00000 1.88232 A21 1.92777 -0.00000 0.00000 -0.00000 -0.00000 1.92777 A22 1.89948 -0.00000 0.00000 -0.00000 -0.00000 1.89948 A23 1.87788 0.00000 0.00000 0.00000 0.00000 1.87788 A24 1.89334 0.00000 0.00000 0.00000 0.00000 1.89334 A25 1.95316 0.00000 0.00000 0.00000 0.00000 1.95316 A26 1.91161 -0.00000 0.00000 -0.00000 -0.00000 1.91161 A27 2.13273 -0.00000 0.00000 -0.00000 -0.00000 2.13272 A28 2.11511 0.00000 0.00000 0.00000 0.00000 2.11511 A29 2.03535 0.00000 0.00000 0.00000 0.00000 2.03535 A30 1.91672 0.00000 0.00000 0.00000 0.00000 1.91672 A31 1.92915 -0.00000 0.00000 -0.00000 -0.00000 1.92914 A32 1.91892 0.00000 0.00000 0.00000 0.00000 1.91892 A33 1.90343 0.00000 0.00000 0.00000 0.00000 1.90343 A34 1.89927 -0.00000 0.00000 -0.00000 -0.00000 1.89927 A35 1.89592 0.00000 0.00000 0.00000 0.00000 1.89592 A36 1.98866 0.00001 0.00000 0.00001 0.00001 1.98866 A37 2.11414 0.00000 0.00000 0.00000 0.00000 2.11414 A38 2.18038 -0.00001 0.00000 -0.00001 -0.00001 2.18038 A39 2.07459 -0.00000 0.00000 -0.00000 -0.00000 2.07459 A40 2.04854 0.00000 0.00000 0.00000 0.00000 2.04855 A41 2.16002 -0.00000 0.00000 -0.00000 -0.00000 2.16002 A42 2.12733 -0.00000 0.00000 -0.00000 -0.00000 2.12733 A43 2.06257 0.00000 0.00000 0.00000 0.00000 2.06257 A44 2.09325 0.00000 0.00000 0.00000 0.00000 2.09325 A45 2.00320 0.00003 0.00000 0.00004 0.00004 2.00324 A46 2.07572 -0.00002 0.00000 -0.00003 -0.00003 2.07570 A47 2.20424 -0.00001 0.00000 -0.00001 -0.00001 2.20423 A48 2.04233 -0.00000 0.00000 -0.00000 -0.00000 2.04233 A49 2.11491 0.00000 0.00000 0.00000 0.00000 2.11491 A50 2.12594 0.00000 0.00000 0.00000 0.00000 2.12595 A51 2.06721 -0.00000 0.00000 -0.00000 -0.00000 2.06721 A52 2.12494 -0.00000 0.00000 -0.00000 -0.00000 2.12494 A53 2.09104 0.00000 0.00000 0.00000 0.00000 2.09104 A54 1.92546 -0.00000 0.00000 -0.00000 -0.00000 1.92546 A55 2.13947 0.00000 0.00000 0.00000 0.00000 2.13947 A56 2.21823 0.00000 0.00000 0.00000 0.00000 2.21823 A57 1.92144 -0.00002 0.00000 -0.00002 -0.00002 1.92141 A58 2.10990 0.00001 0.00000 0.00001 0.00001 2.10991 A59 2.25181 0.00001 0.00000 0.00002 0.00002 2.25183 A60 2.06681 -0.00000 0.00000 -0.00000 -0.00000 2.06681 A61 2.08225 -0.00000 0.00000 -0.00000 -0.00000 2.08225 A62 2.13413 0.00000 0.00000 0.00000 0.00000 2.13413 A63 2.11851 -0.00004 0.00000 -0.00004 -0.00004 2.11847 A64 2.08481 -0.00006 0.00000 -0.00007 -0.00007 2.08474 A65 2.07986 0.00009 0.00000 0.00011 0.00011 2.07997 A66 2.00136 0.00000 0.00000 0.00000 0.00000 2.00136 A67 2.12466 -0.00000 0.00000 -0.00000 -0.00000 2.12466 A68 2.15715 0.00000 0.00000 0.00000 0.00000 2.15715 A69 2.10629 0.00001 0.00000 0.00001 0.00001 2.10631 A70 2.09968 0.00001 0.00000 0.00002 0.00002 2.09969 A71 2.07715 -0.00002 0.00000 -0.00003 -0.00003 2.07712 A72 2.10535 0.00001 0.00000 0.00001 0.00001 2.10536 A73 2.07628 0.00001 0.00000 0.00001 0.00001 2.07630 A74 2.10155 -0.00002 0.00000 -0.00003 -0.00003 2.10152 A75 2.08715 -0.00009 0.00000 -0.00011 -0.00011 2.08704 A76 2.10297 0.00004 0.00000 0.00005 0.00005 2.10302 A77 2.09305 0.00005 0.00000 0.00006 0.00006 2.09310 A78 2.08784 -0.00009 0.00000 -0.00011 -0.00011 2.08773 A79 2.10325 0.00005 0.00000 0.00005 0.00005 2.10331 A80 2.09209 0.00005 0.00000 0.00006 0.00006 2.09215 A81 2.09985 0.00007 0.00000 0.00009 0.00009 2.09994 A82 2.09103 -0.00004 0.00000 -0.00005 -0.00005 2.09098 A83 2.09230 -0.00003 0.00000 -0.00004 -0.00004 2.09226 A84 3.14138 -0.00000 0.00000 -0.00000 -0.00000 3.14138 A85 3.14154 -0.00000 0.00000 -0.00000 -0.00000 3.14154 D1 0.00633 -0.00000 0.00000 -0.00000 -0.00000 0.00633 D2 -3.13701 -0.00000 0.00000 -0.00000 -0.00000 -3.13701 D3 -0.00627 0.00000 0.00000 0.00000 0.00000 -0.00627 D4 3.12700 -0.00000 0.00000 -0.00000 -0.00000 3.12700 D5 -2.89480 -0.00000 0.00000 -0.00001 -0.00001 -2.89481 D6 -0.81585 -0.00000 0.00000 -0.00000 -0.00000 -0.81586 D7 1.30661 -0.00000 0.00000 -0.00000 -0.00000 1.30661 D8 3.02910 -0.00000 0.00000 -0.00000 -0.00000 3.02909 D9 0.01431 0.00000 0.00000 0.00000 0.00000 0.01431 D10 -1.02098 0.00000 0.00000 0.00000 0.00000 -1.02098 D11 1.05577 0.00000 0.00000 0.00000 0.00000 1.05577 D12 3.12568 0.00000 0.00000 0.00000 0.00000 3.12568 D13 1.96511 -0.00000 0.00000 -0.00000 -0.00000 1.96511 D14 -2.24132 -0.00000 0.00000 -0.00000 -0.00000 -2.24132 D15 -0.17141 -0.00000 0.00000 -0.00000 -0.00000 -0.17142 D16 -0.02017 -0.00000 0.00000 -0.00000 -0.00000 -0.02017 D17 3.12804 -0.00000 0.00000 -0.00000 -0.00000 3.12804 D18 -3.01915 0.00000 0.00000 0.00000 0.00000 -3.01915 D19 0.12905 0.00000 0.00000 0.00000 0.00000 0.12906 D20 -0.00445 0.00000 0.00000 0.00000 0.00000 -0.00445 D21 3.13897 0.00000 0.00000 0.00000 0.00000 3.13897 D22 -0.00060 -0.00000 0.00000 -0.00000 -0.00000 -0.00060 D23 -3.13512 0.00000 0.00000 0.00000 0.00000 -3.13512 D24 -0.00424 -0.00000 0.00000 -0.00000 -0.00000 -0.00424 D25 3.13204 -0.00000 0.00000 -0.00000 -0.00000 3.13204 D26 0.01621 0.00000 0.00000 0.00000 0.00000 0.01621 D27 -3.13237 -0.00000 0.00000 -0.00000 -0.00000 -3.13237 D28 -0.00733 -0.00000 0.00000 -0.00000 -0.00000 -0.00733 D29 3.13968 -0.00000 0.00000 -0.00000 -0.00000 3.13968 D30 -0.92464 0.00000 0.00000 0.00001 0.00001 -0.92464 D31 1.22728 0.00000 0.00000 0.00000 0.00000 1.22729 D32 -3.00609 0.00000 0.00000 0.00000 0.00000 -3.00608 D33 -2.99070 0.00001 0.00000 0.00001 0.00001 -2.99070 D34 -0.83878 0.00000 0.00000 0.00000 0.00000 -0.83877 D35 1.21104 0.00000 0.00000 0.00001 0.00001 1.21104 D36 1.16932 0.00001 0.00000 0.00001 0.00001 1.16933 D37 -2.96194 0.00000 0.00000 0.00000 0.00000 -2.96194 D38 -0.91213 0.00000 0.00000 0.00001 0.00001 -0.91212 D39 1.29105 0.00000 0.00000 0.00000 0.00000 1.29105 D40 -0.78943 0.00000 0.00000 0.00000 0.00000 -0.78942 D41 -2.90038 0.00000 0.00000 0.00000 0.00000 -2.90038 D42 -2.94462 0.00000 0.00000 0.00000 0.00000 -2.94462 D43 1.25809 0.00000 0.00000 0.00000 0.00000 1.25810 D44 -0.85286 0.00000 0.00000 0.00000 0.00000 -0.85286 D45 -0.83212 0.00000 0.00000 0.00000 0.00000 -0.83212 D46 -2.91260 0.00000 0.00000 0.00000 0.00000 -2.91260 D47 1.25963 0.00000 0.00000 0.00000 0.00000 1.25963 D48 -3.04135 0.00000 0.00000 0.00000 0.00000 -3.04135 D49 0.10187 0.00000 0.00000 0.00000 0.00000 0.10188 D50 1.18392 0.00000 0.00000 0.00000 0.00000 1.18392 D51 -1.95604 0.00001 0.00000 0.00001 0.00001 -1.95604 D52 -0.93494 0.00000 0.00000 0.00000 0.00000 -0.93494 D53 2.20828 0.00000 0.00000 0.00000 0.00000 2.20828 D54 1.10726 -0.00000 0.00000 -0.00000 -0.00000 1.10726 D55 -0.99363 -0.00000 0.00000 -0.00000 -0.00000 -0.99364 D56 -3.08661 -0.00000 0.00000 -0.00000 -0.00000 -3.08661 D57 -1.06051 -0.00000 0.00000 -0.00000 -0.00000 -1.06051 D58 3.12178 -0.00000 0.00000 -0.00000 -0.00000 3.12178 D59 1.02880 -0.00000 0.00000 -0.00000 -0.00000 1.02880 D60 -3.12723 -0.00000 0.00000 -0.00000 -0.00000 -3.12723 D61 1.05506 -0.00000 0.00000 -0.00000 -0.00000 1.05506 D62 -1.03792 -0.00000 0.00000 -0.00000 -0.00000 -1.03792 D63 1.85950 0.00001 0.00000 0.00001 0.00001 1.85951 D64 -1.28404 0.00001 0.00000 0.00001 0.00001 -1.28403 D65 -2.26056 0.00001 0.00000 0.00001 0.00001 -2.26055 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0.00000 0.00000 0.00000 -0.00737 D85 0.00531 -0.00000 0.00000 -0.00000 -0.00000 0.00531 D86 -3.12708 0.00000 0.00000 0.00000 0.00000 -3.12708 D87 3.13923 -0.00000 0.00000 -0.00000 -0.00000 3.13922 D88 0.00683 -0.00000 0.00000 -0.00000 -0.00000 0.00683 D89 -2.96364 0.00001 0.00000 0.00001 0.00001 -2.96363 D90 0.17806 0.00001 0.00000 0.00001 0.00001 0.17807 D91 0.18592 0.00001 0.00000 0.00001 0.00001 0.18593 D92 -2.95557 0.00001 0.00000 0.00001 0.00001 -2.95556 D93 3.14090 -0.00000 0.00000 -0.00000 -0.00000 3.14090 D94 -0.00130 0.00000 0.00000 0.00000 0.00000 -0.00130 D95 -0.00252 0.00000 0.00000 0.00000 0.00000 -0.00251 D96 3.13847 0.00000 0.00000 0.00000 0.00000 3.13847 D97 3.14015 -0.00000 0.00000 -0.00000 -0.00000 3.14015 D98 -0.00083 -0.00000 0.00000 -0.00000 -0.00000 -0.00083 D99 -0.00173 -0.00000 0.00000 -0.00000 -0.00000 -0.00173 D100 3.14047 -0.00000 0.00000 -0.00000 -0.00000 3.14047 D101 -3.13354 0.00000 0.00000 0.00000 0.00000 -3.13353 D102 0.02098 0.00000 0.00000 0.00000 0.00000 0.02098 D103 0.00795 0.00000 0.00000 0.00000 0.00000 0.00795 D104 -3.12072 0.00000 0.00000 0.00000 0.00000 -3.12072 D105 3.13513 -0.00000 0.00000 -0.00000 -0.00000 3.13513 D106 -0.00376 -0.00000 0.00000 -0.00000 -0.00000 -0.00376 D107 -0.00635 -0.00000 0.00000 -0.00000 -0.00000 -0.00636 D108 3.13794 -0.00000 0.00000 -0.00000 -0.00000 3.13794 D109 -0.00425 0.00000 0.00000 0.00000 0.00000 -0.00425 D110 -3.13943 0.00000 0.00000 0.00000 0.00000 -3.13943 D111 3.12459 -0.00000 0.00000 -0.00000 -0.00000 3.12459 D112 -0.01059 -0.00000 0.00000 -0.00000 -0.00000 -0.01059 D113 0.00110 0.00000 0.00000 0.00000 0.00000 0.00110 D114 -3.13891 0.00000 0.00000 0.00000 0.00000 -3.13891 D115 3.13995 0.00000 0.00000 0.00000 0.00000 3.13995 D116 -0.00006 0.00000 0.00000 0.00000 0.00000 -0.00006 D117 -0.00112 -0.00000 0.00000 -0.00000 -0.00000 -0.00112 D118 -3.13965 -0.00000 0.00000 -0.00000 -0.00000 -3.13966 D119 3.13410 -0.00000 0.00000 -0.00000 -0.00000 3.13410 D120 -0.00444 -0.00000 0.00000 -0.00000 -0.00000 -0.00444 D121 0.00269 0.00000 0.00000 0.00000 0.00000 0.00269 D122 3.14122 0.00000 0.00000 0.00000 0.00000 3.14122 D123 -3.14048 -0.00000 0.00000 -0.00000 -0.00000 -3.14048 D124 -0.00194 0.00000 0.00000 0.00000 0.00000 -0.00194 Item Value Threshold Converged? Maximum Force 0.041058 0.000002 NO RMS Force 0.002547 0.000001 NO Maximum Displacement 0.044420 0.000006 NO RMS Displacement 0.003139 0.000004 NO Predicted change in Energy=-1.965426D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.754796 -1.552270 2.612576 2 9 0 -3.554716 -0.921550 1.741514 3 9 0 -6.939385 -0.985511 -1.488625 4 8 0 -0.783847 0.305943 -1.223501 5 7 0 -2.200815 2.003602 0.785551 6 7 0 1.568677 -1.038824 0.238926 7 7 0 -1.991752 2.742890 -0.323235 8 7 0 -3.826181 3.466177 0.768774 9 7 0 8.686056 0.779666 -1.727754 10 6 0 -1.506131 -0.180218 -0.118346 11 6 0 -0.867528 -1.539497 0.287541 12 6 0 -1.385286 0.832511 1.045764 13 6 0 -2.976249 -0.397435 -0.489819 14 6 0 -0.780553 -2.489037 -0.909948 15 6 0 0.497815 -1.351756 0.898132 16 6 0 -3.934370 -0.762618 0.453833 17 6 0 -3.420821 -0.238678 -1.803007 18 6 0 2.667637 -0.933360 1.067775 19 6 0 -5.270008 -0.966273 0.154519 20 6 0 -4.752799 -0.434110 -2.157097 21 6 0 -3.303584 2.437519 1.414792 22 6 0 2.413433 -1.173981 2.390563 23 6 0 -5.652627 -0.794604 -1.167275 24 6 0 3.972335 -0.574431 0.480639 25 6 0 -2.990190 3.608778 -0.288519 26 6 0 5.155709 -0.657622 1.226380 27 6 0 4.032826 -0.140884 -0.849956 28 6 0 6.372496 -0.307721 0.663179 29 6 0 5.245341 0.210008 -1.424270 30 6 0 6.418708 0.128424 -0.666542 31 6 0 7.678980 0.490429 -1.256555 32 1 0 -1.520583 -1.972839 1.052412 33 1 0 -0.340445 1.141655 1.128896 34 1 0 -1.715176 0.405058 1.992550 35 1 0 -0.119490 -2.068236 -1.668234 36 1 0 -1.769396 -2.646651 -1.346532 37 1 0 -0.381877 -3.454560 -0.591590 38 1 0 -1.022094 1.242451 -1.340005 39 1 0 -2.695090 0.036770 -2.559149 40 1 0 -5.980231 -1.245361 0.922526 41 1 0 -5.095169 -0.311871 -3.177461 42 1 0 -3.672095 1.982979 2.323935 43 1 0 3.092158 -1.143049 3.229902 44 1 0 -3.111666 4.366875 -1.048719 45 1 0 5.132614 -1.009405 2.252048 46 1 0 3.116077 -0.081106 -1.424543 47 1 0 7.286463 -0.375160 1.242326 48 1 0 5.289634 0.547698 -2.453594 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.441672 0.000000 3 F 8.737362 4.679089 0.000000 4 O 4.531651 4.239784 6.295140 0.000000 5 N 4.971709 3.362057 6.046546 2.987664 0.000000 6 N 2.561298 5.340476 8.681843 3.079197 4.874856 7 N 5.883104 4.487111 6.303823 2.865000 1.348948 8 N 7.040580 4.502451 5.882637 4.817887 2.186600 9 N 9.337091 12.836139 15.726648 9.495143 11.240048 10 C 3.801612 2.864499 5.660955 1.406916 2.463471 11 C 2.835117 3.117190 6.350521 2.386608 3.818274 12 C 3.566796 2.875278 6.369957 2.405944 1.450604 13 C 4.987905 2.363930 4.129152 2.416538 2.827162 14 C 3.955123 4.145268 6.366056 2.812515 5.007561 15 C 1.745155 4.161656 7.819379 2.981937 4.307402 16 C 5.222260 1.351857 3.585100 3.725730 3.281345 17 C 6.217610 3.612184 3.610663 2.754282 3.635501 18 C 2.535433 6.258733 9.941467 4.324183 5.692734 19 C 6.533277 2.337259 2.342458 4.862418 4.317211 20 C 7.371137 4.107574 2.352033 4.143894 4.595023 21 C 5.815802 3.384252 5.776332 4.225314 1.341763 22 C 1.715654 6.008643 10.127133 5.047200 5.827897 23 C 7.477727 3.588648 1.339947 4.991931 4.853709 24 C 3.981693 7.639816 11.095613 5.128393 6.696791 25 C 7.005547 4.996358 6.176073 4.080547 2.086463 26 C 4.699997 8.729635 12.400405 6.496822 7.835489 27 C 4.972587 8.055803 11.023190 4.851756 6.792053 28 C 6.075162 10.004455 13.501697 7.426263 8.880250 29 C 6.290211 9.420383 12.243405 6.033293 7.971545 30 C 6.757015 10.313601 13.429644 7.226238 8.939857 31 C 8.190673 11.712302 14.694517 8.464902 10.201482 32 H 2.790759 2.391185 6.065897 3.303847 4.043020 33 H 3.264674 3.868288 7.410955 2.535506 2.078897 34 H 3.211904 2.281844 6.429978 3.349654 2.061077 35 H 4.399538 4.974138 6.907642 2.505171 5.189686 36 H 4.821178 3.962243 5.432160 3.115165 5.133883 37 H 3.895820 4.682566 7.064120 3.834354 5.915791 38 H 5.156618 4.537933 6.324574 0.973337 2.546904 39 H 6.416658 4.489214 4.495011 2.347181 3.911490 40 H 6.950615 2.580449 2.607901 5.832185 4.985831 41 H 8.323774 5.190473 2.589805 4.773589 5.426247 42 H 5.672624 2.964672 5.832901 4.872241 2.128783 43 H 2.451900 6.815079 11.086982 6.079127 6.625091 44 H 7.961840 5.995760 6.594921 4.684065 3.127180 45 H 4.426057 8.702763 12.638290 6.986708 8.062755 46 H 4.902888 7.431672 10.096256 3.924237 6.123714 47 H 6.776861 10.866412 14.498462 8.466057 9.791609 48 H 7.116228 9.898492 12.362476 6.201512 8.289665 6 7 8 9 10 6 N 0.000000 7 N 5.224370 0.000000 8 N 7.048422 2.254053 0.000000 9 N 7.604724 10.947260 13.038637 0.000000 10 C 3.212365 2.970248 4.412008 10.363023 0.000000 11 C 2.487596 4.469425 5.834550 10.035482 1.555697 12 C 3.588702 2.427243 3.601511 10.446393 1.547701 13 C 4.647451 3.295244 4.151378 11.786747 1.531804 14 C 2.990302 5.402250 6.896269 10.048379 2.546319 15 C 1.295848 4.945281 6.475041 8.859205 2.534073 16 C 5.514163 4.082424 4.241886 12.900120 2.561820 17 C 5.450212 3.622391 4.528170 12.149862 2.550988 18 C 1.380517 6.095870 7.849522 6.853525 4.403912 19 C 6.839591 4.973239 4.701974 14.190243 3.854752 20 C 6.787316 4.591270 4.963021 13.500385 3.842111 21 C 6.099717 2.198839 1.322340 12.505020 3.526173 22 C 2.315475 6.489394 7.943176 7.753907 4.758694 23 C 7.360996 5.160259 5.023787 14.435730 4.321013 24 C 2.460012 6.871766 8.787854 5.378638 5.525194 25 C 6.531590 1.322061 1.355390 12.100000 4.072822 26 C 3.739944 8.065419 9.893910 4.822453 6.812951 27 C 2.839717 6.699935 8.797452 4.823949 5.587204 28 C 4.877620 8.957672 10.875038 3.500219 7.918320 29 C 4.224176 7.746179 9.884563 3.500733 6.887677 30 C 5.070024 8.814144 10.870072 2.586727 7.949770 31 C 6.473861 9.973350 12.055113 1.148864 9.279630 32 H 3.328313 4.934826 5.914315 10.930740 2.141114 33 H 3.031713 2.720193 4.205168 9.474661 2.159116 34 H 3.992954 3.302244 3.914642 11.052901 2.200484 35 H 2.747154 5.334915 7.092833 9.254822 2.808832 36 H 4.030076 5.490331 6.787602 11.009154 2.767858 37 H 3.214062 6.408752 7.849230 10.072088 3.494169 38 H 3.795963 2.055572 4.153890 9.726906 1.936681 39 H 5.212085 3.580095 4.910730 11.435628 2.723643 40 H 7.582610 5.776334 5.182872 15.040768 4.715455 41 H 7.523762 5.206666 5.608631 13.900189 4.717702 42 H 6.398769 3.226225 2.154564 13.060936 3.916064 43 H 3.358244 7.319252 8.669806 7.717958 5.769061 44 H 7.265344 2.101871 2.150597 12.349713 4.911150 45 H 4.093309 8.453898 10.123781 5.627303 7.097834 46 H 2.465523 5.939508 8.098691 5.644247 4.804246 47 H 5.842974 9.912542 11.767369 3.480497 8.899390 48 H 4.859243 7.897840 10.099468 3.480853 7.222580 11 12 13 14 15 11 C 0.000000 12 C 2.543501 0.000000 13 C 2.520971 2.530207 0.000000 14 C 1.530742 3.901692 3.061436 0.000000 15 C 1.507392 2.887714 3.860862 2.489334 0.000000 16 C 3.168076 3.064742 1.393496 3.845384 4.493189 17 C 3.547087 3.661468 1.395461 3.582274 4.887822 18 C 3.670635 4.420970 5.879351 4.268669 2.216294 19 C 4.441634 4.372757 2.449506 4.858715 5.828323 20 C 4.721595 4.816927 2.436655 4.642935 6.143732 21 C 4.798095 2.528260 3.430985 6.003420 5.392233 22 C 3.914206 4.501640 6.160219 4.777477 2.434861 23 C 5.056533 5.074962 2.789209 5.164729 6.511855 24 C 4.938918 5.568030 7.018257 5.309368 3.584804 25 C 5.598417 3.473281 4.011292 6.515521 6.179095 26 C 6.159424 6.711016 8.315153 6.569412 4.720756 27 C 5.221445 5.822130 7.023009 5.355935 4.125327 28 C 7.353660 7.850458 9.420004 7.641922 5.971355 29 C 6.584697 7.103084 8.296791 6.622747 5.511049 30 C 7.535348 8.020602 9.411322 7.664183 6.300485 31 C 8.918948 9.358345 10.719612 8.975581 7.720456 32 H 1.095122 2.808619 2.641843 2.159852 2.117422 33 H 2.859068 1.092782 3.454924 4.187183 2.640650 34 H 2.721554 1.089930 2.897664 4.204022 3.030095 35 H 2.159672 4.169216 3.513020 1.090447 2.735076 36 H 2.170104 4.239716 2.692475 1.092364 3.443184 37 H 2.162452 4.697525 4.010877 1.092030 2.723034 38 H 3.226768 2.447827 2.689009 3.763947 3.748239 39 H 3.732056 3.917166 2.133006 3.572817 4.906673 40 H 5.160373 5.044428 3.426019 5.651668 6.478966 41 H 5.602343 5.736590 3.423530 5.338313 6.998092 42 H 4.941693 2.861257 3.750705 6.230405 5.526439 43 H 4.949119 5.359180 7.156663 5.826486 3.494471 44 H 6.458094 4.456341 4.798892 7.242712 7.037139 45 H 6.335771 6.879739 8.581725 6.866810 4.840626 46 H 4.574631 5.215304 6.171727 4.609411 3.723529 47 H 8.291856 8.757645 10.407886 8.612637 6.867165 48 H 7.055555 7.541962 8.548363 6.960731 6.148457 16 17 18 19 20 16 C 0.000000 17 C 2.373093 0.000000 18 C 6.632689 6.767074 0.000000 19 C 1.383833 2.789408 7.990077 0.000000 20 C 2.755848 1.392027 8.106289 2.427812 0.000000 21 C 3.400325 4.186885 6.865765 4.128064 4.806752 22 C 6.649416 7.245643 1.368315 8.004893 8.519595 23 C 2.362503 2.386245 8.616350 1.386725 1.385422 24 C 7.908989 7.745097 1.475058 9.256392 9.116211 25 C 4.533394 4.157166 7.381163 5.130784 4.789918 26 C 9.123452 9.105468 2.508324 10.485215 10.472650 27 C 8.097075 7.514967 2.483839 9.393241 8.887171 28 C 10.319023 10.099302 3.779034 11.672203 11.477896 29 C 9.420210 8.686031 3.763262 10.698074 10.045632 30 C 10.451574 9.911743 4.266823 11.768542 11.284536 31 C 11.805314 11.137135 5.704669 13.106845 12.498594 32 H 2.765736 3.843389 4.315314 3.984668 4.807895 33 H 4.122894 4.471027 3.654858 5.449161 5.722730 34 H 2.942097 4.210686 4.675000 4.230335 5.210655 35 H 4.556436 3.776802 4.067157 5.573561 4.937297 36 H 3.387920 2.955318 5.333996 4.163065 3.801716 37 H 4.578173 4.587440 4.290626 5.535529 5.538853 38 H 3.964783 2.856922 4.913825 5.015659 4.170929 39 H 3.354534 1.083655 6.546340 3.873022 2.148846 40 H 2.153663 3.872018 8.654714 1.082655 3.413034 41 H 3.838870 2.167469 8.869579 3.400132 1.083191 42 H 3.332323 4.693671 7.090499 3.994719 5.204795 43 H 7.564614 8.280517 2.213364 8.911513 9.542835 44 H 5.407976 4.677141 8.122339 5.877813 5.193387 45 H 9.246874 9.497302 2.735763 10.612071 10.839415 46 H 7.328135 6.549741 2.671907 8.579242 7.910781 47 H 11.255174 11.132772 4.655708 12.617358 12.510131 48 H 9.759729 8.770044 4.633405 10.981822 10.094667 21 22 23 24 25 21 C 0.000000 22 C 6.832229 0.000000 23 C 4.757277 8.824027 0.000000 24 C 7.929911 2.537212 9.767496 0.000000 25 C 2.090773 7.697494 5.220206 8.158897 0.000000 26 C 9.009719 3.023579 11.071064 1.401222 9.319483 27 C 8.099393 3.767054 9.712674 1.400752 7.981099 28 C 10.086019 4.405501 12.173380 2.421823 10.193360 29 C 9.279343 4.948544 10.947191 2.421687 8.981400 30 C 10.207195 5.204266 12.116924 2.791912 10.039080 31 C 11.469261 6.617985 13.393693 4.229774 11.157615 32 H 4.770919 4.231466 4.836221 5.696895 5.925562 33 H 3.246720 3.812850 6.102521 4.686711 3.888047 34 H 2.643434 4.438152 5.189142 5.965992 4.134339 35 H 6.320232 4.867158 5.699886 4.857174 6.509456 36 H 5.985601 5.799198 4.306006 6.371823 6.460659 37 H 6.875939 4.680602 5.931912 5.329538 7.535641 38 H 3.771245 5.617752 5.061745 5.617840 3.252465 39 H 4.682528 7.215440 3.372762 7.353124 4.242886 40 H 4.579341 8.521375 2.162816 9.984938 5.828347 41 H 5.644263 9.387504 2.141177 9.781117 5.305507 42 H 1.081179 6.855982 4.881190 8.268942 3.151687 43 H 7.551199 1.079868 9.794276 2.942191 8.482577 44 H 3.134985 8.547308 5.754251 8.771460 1.080450 45 H 9.151597 2.727677 11.316330 2.161791 9.683080 46 H 7.457704 4.030276 8.801445 2.146222 7.224424 47 H 10.958559 5.069812 13.168226 3.406365 11.127662 48 H 9.611411 5.890889 11.099075 3.406490 9.089183 26 27 28 29 30 26 C 0.000000 27 C 2.416413 0.000000 28 C 1.385711 2.791320 0.000000 29 C 2.790477 1.386778 2.428161 0.000000 30 C 2.407527 2.408028 1.400185 1.399142 0.000000 31 C 3.721543 3.722676 2.455469 2.455475 1.437862 32 H 6.806830 6.149424 8.076188 7.528380 8.390617 33 H 5.783996 4.968528 6.883398 6.211895 7.066568 34 H 6.994667 6.435638 8.227133 7.756385 8.561972 35 H 6.180319 4.650376 7.119044 5.833638 6.969702 36 H 7.650699 6.339656 8.706316 7.574503 8.672282 37 H 6.464729 5.526012 7.556361 6.766683 7.687090 38 H 6.954269 5.263648 7.816377 6.352463 7.553817 39 H 8.743423 6.943900 9.629288 8.022992 9.308688 40 H 11.155578 10.228533 12.390976 11.560235 12.575616 41 H 11.162161 9.421614 12.093712 10.501056 11.792707 42 H 9.279414 8.599430 10.435479 9.834284 10.686750 43 H 2.916845 4.305164 4.248112 5.303610 5.278717 44 H 9.938367 8.450040 10.711292 9.341314 10.437364 45 H 1.084564 3.403864 2.134050 3.874918 3.386275 46 H 3.394092 1.083583 3.874816 2.149072 3.394972 47 H 2.149455 3.875395 1.084111 3.408715 2.156473 48 H 3.874654 2.150666 3.408608 1.084207 2.155030 31 32 33 34 35 31 C 0.000000 32 H 9.799539 0.000000 33 H 8.391999 3.331463 0.000000 34 H 9.940530 2.564394 1.782796 0.000000 35 H 8.217809 3.061711 4.263350 4.697312 0.000000 36 H 9.955962 2.504169 4.745619 4.523863 1.777708 37 H 8.999029 2.488954 4.907849 4.832403 1.774797 38 H 8.733910 4.038594 2.563255 3.505356 3.447184 39 H 10.465365 4.296670 4.512958 4.670528 3.443616 40 H 13.940423 4.520460 6.127611 4.696757 6.460453 41 H 12.942659 5.781722 6.577601 6.218308 5.488166 42 H 11.995604 4.679131 3.638109 2.535583 6.706024 43 H 6.620837 5.167920 4.627836 5.199821 5.929789 44 H 11.467696 6.865732 4.777417 5.186087 7.123733 45 H 4.587349 6.828790 5.986895 6.997162 6.638851 46 H 4.601624 5.586822 4.467969 5.937499 3.804861 47 H 2.673523 8.952805 7.777103 9.066482 8.135479 48 H 2.673042 8.063761 6.699613 8.297946 6.059581 36 37 38 39 40 36 H 0.000000 37 H 1.774222 0.000000 38 H 3.960255 4.799158 0.000000 39 H 3.086761 4.627270 2.395599 0.000000 40 H 4.984312 6.206020 5.990942 4.955611 0.000000 41 H 4.456934 6.227226 4.730972 2.502847 4.297049 42 H 6.206937 6.992328 4.582068 5.346661 4.208755 43 H 6.843923 5.658251 6.595585 8.270268 9.361768 44 H 7.147022 8.296720 3.770037 4.604861 6.603913 45 H 7.954125 6.668934 7.473563 9.247435 11.194581 46 H 5.518692 4.930486 4.345505 5.922068 9.466101 47 H 9.688677 8.464597 8.849702 10.688887 13.299049 48 H 7.826836 7.186874 6.446757 8.001750 11.900551 41 42 43 44 45 41 H 0.000000 42 H 6.128363 0.000000 43 H 10.429644 7.506527 0.000000 44 H 5.509672 4.167953 9.335593 0.000000 45 H 11.600589 9.299593 2.266610 10.381118 0.000000 46 H 8.399437 8.024389 4.774114 7.662282 4.294821 47 H 13.146990 11.261470 4.704499 11.655766 2.461883 48 H 10.445428 10.256579 6.323738 9.334968 4.959062 46 47 48 46 H 0.000000 47 H 4.958909 0.000000 48 H 2.485697 4.301026 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2894307 0.0617814 0.0598765 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3108.2933917161 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : TetraHydroFuran, Eps= 7.425700 Eps(inf)= 1.974025 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-44069.chk" B after Tr= -0.000428 -0.000143 0.000224 Rot= 1.000000 0.000005 0.000012 0.000010 Ang= 0.00 deg. ExpMin= 1.17D-01 ExpMax= 2.19D+04 ExpMxC= 3.30D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 1009 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 1009 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= 41314563. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 241. Iteration 1 A*A^-1 deviation from orthogonality is 2.00D-15 for 3495 808. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 743. Iteration 1 A^-1*A deviation from orthogonality is 2.33D-15 for 2399 726. Error on total polarization charges = 0.00945 SCF Done: E(RM062X) = -1794.87981439 A.U. after 10 cycles NFock= 10 Conv=0.79D-08 -V/T= 2.0070 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000019647 -0.000012820 -0.000005923 2 9 -0.000000199 -0.000003043 -0.000000647 3 9 -0.000001930 0.000001116 -0.000000179 4 8 0.000001137 0.000003672 0.000000315 5 7 0.000006041 0.000006982 0.000011647 6 7 -0.000001525 -0.000004107 0.000004235 7 7 -0.000002570 -0.000000917 0.000003503 8 7 -0.000001403 -0.000000284 0.000003634 9 7 0.020416854 0.005866319 -0.009554706 10 6 0.000002993 -0.000003568 -0.000003229 11 6 0.000002702 -0.000001437 -0.000001640 12 6 0.000001656 -0.000006818 -0.000001190 13 6 -0.000002040 0.000009712 0.000004269 14 6 0.000002485 0.000000897 -0.000001169 15 6 -0.000013163 -0.000009472 0.000016624 16 6 0.000000127 0.000002369 0.000000737 17 6 0.000000793 -0.000004824 -0.000000276 18 6 -0.000005937 -0.000008901 0.000021906 19 6 -0.000000362 -0.000000592 -0.000000197 20 6 -0.000000946 0.000001879 0.000000619 21 6 -0.000002105 -0.000006358 -0.000000849 22 6 0.000004501 0.000011933 -0.000015828 23 6 0.000001373 0.000000842 0.000000382 24 6 0.000056444 0.000016559 -0.000028141 25 6 -0.000001264 -0.000000214 0.000004679 26 6 -0.000093560 -0.000023147 -0.000001579 27 6 -0.000059741 -0.000017955 0.000067873 28 6 0.000007049 0.000079004 -0.000239184 29 6 0.000211590 -0.000013487 0.000138532 30 6 -0.000510718 -0.000144663 0.000234035 31 6 -0.019979086 -0.005735869 0.009348267 32 1 -0.000007538 0.000001354 -0.000006776 33 1 -0.000000523 -0.000000260 -0.000000543 34 1 0.000004236 -0.000003517 0.000001312 35 1 -0.000001760 0.000002855 -0.000002954 36 1 -0.000000939 -0.000000924 -0.000002317 37 1 0.000002181 0.000001336 -0.000003898 38 1 -0.000004002 -0.000000974 -0.000001066 39 1 -0.000000322 0.000003460 0.000001000 40 1 0.000000160 -0.000001361 -0.000000224 41 1 -0.000000642 0.000003000 0.000000576 42 1 0.000001514 -0.000001796 0.000004077 43 1 0.000000097 -0.000002153 -0.000004718 44 1 -0.000000510 0.000001091 0.000005831 45 1 -0.000010227 -0.000007769 0.000003323 46 1 -0.000007798 -0.000001179 0.000005003 47 1 0.000005883 -0.000001203 0.000001091 48 1 0.000000641 0.000005234 -0.000006239 ------------------------------------------------------------------- Cartesian Forces: Max 0.020416854 RMS 0.002716332 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.023292212 RMS 0.001444996 Search for a local minimum. Step number 228 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 63 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Use linear search instead of GDIIS. Skip linear search -- no minimum in search direction. Steepest descent instead of Quadratic search. Steepest descent step scaled to max of 0.05000. Iteration 1 RMS(Cart)= 0.00313739 RMS(Int)= 0.00000013 Iteration 2 RMS(Cart)= 0.00000037 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29786 -0.00001 0.00000 -0.00002 -0.00002 3.29784 R2 3.24212 0.00002 0.00000 0.00005 0.00005 3.24216 R3 2.55464 -0.00000 0.00000 -0.00000 -0.00000 2.55464 R4 2.53213 0.00000 0.00000 0.00000 0.00000 2.53214 R5 2.65869 0.00000 0.00000 0.00000 0.00000 2.65869 R6 1.83934 -0.00000 0.00000 -0.00000 -0.00000 1.83934 R7 2.54914 -0.00000 0.00000 -0.00000 -0.00000 2.54914 R8 2.74124 0.00000 0.00000 0.00001 0.00001 2.74125 R9 2.53556 -0.00000 0.00000 -0.00000 -0.00000 2.53556 R10 2.44880 0.00001 0.00000 0.00003 0.00003 2.44883 R11 2.60880 0.00001 0.00000 0.00002 0.00002 2.60882 R12 2.49833 0.00000 0.00000 0.00000 0.00000 2.49833 R13 2.49886 0.00000 0.00000 0.00000 0.00000 2.49886 R14 2.56132 -0.00000 0.00000 -0.00000 -0.00000 2.56131 R15 2.17104 0.02329 0.00000 0.05000 0.05000 2.22104 R16 2.93984 0.00000 0.00000 0.00000 0.00000 2.93984 R17 2.92473 -0.00000 0.00000 -0.00000 -0.00000 2.92473 R18 2.89469 0.00000 0.00000 0.00000 0.00000 2.89469 R19 2.89268 -0.00000 0.00000 -0.00000 -0.00000 2.89268 R20 2.84856 0.00000 0.00000 0.00001 0.00001 2.84856 R21 2.06948 0.00000 0.00000 0.00000 0.00000 2.06948 R22 2.06506 -0.00000 0.00000 -0.00000 -0.00000 2.06506 R23 2.05967 -0.00000 0.00000 -0.00000 -0.00000 2.05967 R24 2.63333 0.00000 0.00000 0.00000 0.00000 2.63333 R25 2.63704 -0.00000 0.00000 -0.00000 -0.00000 2.63704 R26 2.06065 -0.00000 0.00000 -0.00000 -0.00000 2.06065 R27 2.06427 0.00000 0.00000 0.00000 0.00000 2.06427 R28 2.06364 0.00000 0.00000 0.00000 0.00000 2.06364 R29 2.61507 0.00000 0.00000 0.00000 0.00000 2.61507 R30 2.63055 0.00000 0.00000 0.00000 0.00000 2.63055 R31 2.04781 0.00000 0.00000 0.00000 0.00000 2.04781 R32 2.58574 -0.00001 0.00000 -0.00002 -0.00002 2.58573 R33 2.78746 0.00004 0.00000 0.00009 0.00009 2.78755 R34 2.62053 -0.00000 0.00000 -0.00000 -0.00000 2.62053 R35 2.04592 0.00000 0.00000 0.00000 0.00000 2.04592 R36 2.61807 -0.00000 0.00000 -0.00000 -0.00000 2.61807 R37 2.04693 0.00000 0.00000 0.00000 0.00000 2.04693 R38 2.04313 -0.00000 0.00000 -0.00000 -0.00000 2.04313 R39 2.04065 -0.00000 0.00000 -0.00001 -0.00001 2.04065 R40 2.64793 -0.00007 0.00000 -0.00015 -0.00015 2.64777 R41 2.64704 -0.00007 0.00000 -0.00015 -0.00015 2.64689 R42 2.04175 0.00000 0.00000 0.00000 0.00000 2.04175 R43 2.61861 0.00009 0.00000 0.00019 0.00019 2.61880 R44 2.04953 0.00001 0.00000 0.00002 0.00002 2.04954 R45 2.62063 0.00009 0.00000 0.00019 0.00019 2.62082 R46 2.04768 0.00000 0.00000 0.00001 0.00001 2.04768 R47 2.64597 -0.00017 0.00000 -0.00037 -0.00037 2.64560 R48 2.04867 0.00001 0.00000 0.00001 0.00001 2.04869 R49 2.64399 -0.00018 0.00000 -0.00038 -0.00038 2.64362 R50 2.04885 0.00001 0.00000 0.00001 0.00001 2.04887 R51 2.71717 0.00050 0.00000 0.00107 0.00107 2.71824 A1 1.56070 -0.00000 0.00000 -0.00001 -0.00001 1.56069 A2 1.87637 -0.00000 0.00000 -0.00000 -0.00000 1.87637 A3 2.09759 0.00000 0.00000 0.00000 0.00000 2.09759 A4 1.91305 -0.00000 0.00000 -0.00000 -0.00000 1.91305 A5 2.26401 -0.00000 0.00000 -0.00000 -0.00000 2.26401 A6 1.95074 0.00001 0.00000 0.00003 0.00003 1.95076 A7 1.79294 0.00000 0.00000 0.00000 0.00000 1.79294 A8 1.79177 -0.00000 0.00000 -0.00000 -0.00000 1.79177 A9 1.87143 0.00000 0.00000 0.00000 0.00000 1.87143 A10 1.90142 0.00000 0.00000 0.00000 0.00000 1.90142 A11 1.92966 -0.00000 0.00000 -0.00000 -0.00000 1.92966 A12 1.92137 -0.00000 0.00000 -0.00000 -0.00000 1.92137 A13 1.91063 0.00000 0.00000 0.00000 0.00000 1.91063 A14 1.92850 0.00000 0.00000 0.00000 0.00000 1.92851 A15 1.94037 -0.00000 0.00000 -0.00000 -0.00000 1.94037 A16 1.94838 0.00000 0.00000 0.00000 0.00000 1.94838 A17 1.85790 -0.00000 0.00000 -0.00000 -0.00000 1.85790 A18 1.92056 0.00000 0.00000 0.00000 0.00000 1.92056 A19 1.91219 -0.00000 0.00000 -0.00000 -0.00000 1.91219 A20 1.88232 -0.00000 0.00000 -0.00000 -0.00000 1.88232 A21 1.92777 0.00000 0.00000 0.00000 0.00000 1.92777 A22 1.89948 0.00000 0.00000 0.00000 0.00000 1.89948 A23 1.87788 -0.00000 0.00000 -0.00000 -0.00000 1.87788 A24 1.89334 -0.00000 0.00000 -0.00000 -0.00000 1.89334 A25 1.95316 -0.00000 0.00000 -0.00000 -0.00000 1.95316 A26 1.91161 -0.00000 0.00000 -0.00000 -0.00000 1.91161 A27 2.13272 0.00000 0.00000 0.00000 0.00000 2.13273 A28 2.11511 -0.00000 0.00000 -0.00000 -0.00000 2.11511 A29 2.03535 -0.00000 0.00000 -0.00000 -0.00000 2.03535 A30 1.91672 -0.00000 0.00000 -0.00000 -0.00000 1.91672 A31 1.92914 0.00000 0.00000 0.00000 0.00000 1.92915 A32 1.91892 -0.00000 0.00000 -0.00000 -0.00000 1.91892 A33 1.90343 -0.00000 0.00000 -0.00000 -0.00000 1.90343 A34 1.89927 0.00000 0.00000 0.00000 0.00000 1.89927 A35 1.89592 -0.00000 0.00000 -0.00000 -0.00000 1.89592 A36 1.98866 -0.00000 0.00000 -0.00001 -0.00001 1.98866 A37 2.11414 -0.00000 0.00000 -0.00000 -0.00000 2.11414 A38 2.18038 0.00000 0.00000 0.00001 0.00001 2.18038 A39 2.07459 0.00000 0.00000 0.00000 0.00000 2.07459 A40 2.04855 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2.10990 A59 2.25183 -0.00001 0.00000 -0.00002 -0.00002 2.25181 A60 2.06681 0.00000 0.00000 0.00000 0.00000 2.06681 A61 2.08225 0.00000 0.00000 0.00000 0.00000 2.08225 A62 2.13413 -0.00000 0.00000 -0.00000 -0.00000 2.13413 A63 2.11847 0.00002 0.00000 0.00004 0.00004 2.11851 A64 2.08474 0.00003 0.00000 0.00007 0.00007 2.08481 A65 2.07997 -0.00005 0.00000 -0.00011 -0.00011 2.07986 A66 2.00136 -0.00000 0.00000 -0.00000 -0.00000 2.00136 A67 2.12466 0.00000 0.00000 0.00000 0.00000 2.12466 A68 2.15715 -0.00000 0.00000 -0.00000 -0.00000 2.15715 A69 2.10631 -0.00001 0.00000 -0.00001 -0.00001 2.10629 A70 2.09969 -0.00001 0.00000 -0.00002 -0.00002 2.09967 A71 2.07712 0.00001 0.00000 0.00003 0.00003 2.07715 A72 2.10536 -0.00001 0.00000 -0.00001 -0.00001 2.10535 A73 2.07630 -0.00001 0.00000 -0.00001 -0.00001 2.07628 A74 2.10152 0.00001 0.00000 0.00003 0.00003 2.10155 A75 2.08704 0.00005 0.00000 0.00011 0.00011 2.08715 A76 2.10302 -0.00003 0.00000 -0.00005 -0.00005 2.10297 A77 2.09310 -0.00003 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-0.00444 D121 0.00269 0.00000 0.00000 0.00000 0.00000 0.00269 D122 3.14122 -0.00000 0.00000 -0.00000 -0.00000 3.14122 D123 -3.14048 0.00000 0.00000 0.00000 0.00000 -3.14048 D124 -0.00194 -0.00000 0.00000 -0.00000 -0.00000 -0.00194 Item Value Threshold Converged? Maximum Force 0.023292 0.000002 NO RMS Force 0.001445 0.000001 NO Maximum Displacement 0.044400 0.000006 NO RMS Displacement 0.003137 0.000004 NO Predicted change in Energy=-7.323607D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.754001 -1.552464 2.612868 2 9 0 -3.555423 -0.921505 1.741542 3 9 0 -6.939894 -0.985347 -1.488809 4 8 0 -0.784307 0.305796 -1.223331 5 7 0 -2.201302 2.003554 0.785629 6 7 0 1.568084 -1.039053 0.239286 7 7 0 -1.992150 2.742821 -0.323154 8 7 0 -3.826601 3.466205 0.768753 9 7 0 8.709552 0.785950 -1.737982 10 6 0 -1.506677 -0.180314 -0.118209 11 6 0 -0.868167 -1.539619 0.287736 12 6 0 -1.385844 0.832422 1.045896 13 6 0 -2.976785 -0.397460 -0.489765 14 6 0 -0.781161 -2.489176 -0.909737 15 6 0 0.497146 -1.351940 0.898419 16 6 0 -3.934985 -0.762575 0.453834 17 6 0 -3.421268 -0.238706 -1.802983 18 6 0 2.667018 -0.933630 1.068196 19 6 0 -5.270617 -0.966165 0.154439 20 6 0 -4.753235 -0.434074 -2.157153 21 6 0 -3.304082 2.437528 1.414808 22 6 0 2.412691 -1.174241 2.390954 23 6 0 -5.653144 -0.794501 -1.167381 24 6 0 3.971820 -0.574748 0.481136 25 6 0 -2.990551 3.608756 -0.288498 26 6 0 5.155101 -0.657998 1.226863 27 6 0 4.032514 -0.141187 -0.849365 28 6 0 6.371997 -0.308109 0.663645 29 6 0 5.245226 0.209653 -1.423533 30 6 0 6.418394 0.128013 -0.665871 31 6 0 7.679229 0.490102 -1.256013 32 1 0 -1.521295 -1.972921 1.052568 33 1 0 -0.340992 1.141513 1.129077 34 1 0 -1.715804 0.404995 1.992669 35 1 0 -0.120029 -2.068414 -1.667984 36 1 0 -1.769983 -2.646749 -1.346386 37 1 0 -0.382551 -3.454714 -0.591342 38 1 0 -1.022505 1.242313 -1.339864 39 1 0 -2.695475 0.036690 -2.559085 40 1 0 -5.980903 -1.245201 0.922408 41 1 0 -5.095535 -0.311837 -3.177541 42 1 0 -3.672659 1.983016 2.323938 43 1 0 3.091358 -1.143337 3.230338 44 1 0 -3.111953 4.366850 -1.048712 45 1 0 5.131946 -1.009805 2.252531 46 1 0 3.115834 -0.081326 -1.424060 47 1 0 7.285929 -0.375612 1.242854 48 1 0 5.289635 0.547370 -2.452851 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.441673 0.000000 3 F 8.737357 4.679090 0.000000 4 O 4.531660 4.239791 6.295140 0.000000 5 N 4.971708 3.362050 6.046557 2.987671 0.000000 6 N 2.561292 5.340498 8.681871 3.079222 4.874856 7 N 5.883115 4.487100 6.303821 2.865012 1.348947 8 N 7.040576 4.502427 5.882644 4.817898 2.186602 9 N 9.364233 12.862818 15.751341 9.519914 11.264896 10 C 3.801610 2.864506 5.660961 1.406918 2.463475 11 C 2.835107 3.117204 6.350528 2.386612 3.818275 12 C 3.566794 2.875284 6.369968 2.405945 1.450607 13 C 4.987899 2.363932 4.129156 2.416537 2.827168 14 C 3.955111 4.145287 6.366068 2.812511 5.007563 15 C 1.745141 4.161665 7.819388 2.981952 4.307399 16 C 5.222255 1.351857 3.585103 3.725731 3.281344 17 C 6.217602 3.612183 3.610666 2.754278 3.635514 18 C 2.535468 6.258779 9.941514 4.324224 5.692752 19 C 6.533272 2.337258 2.342460 4.862419 4.317213 20 C 7.371129 4.107574 2.352034 4.143890 4.595037 21 C 5.815791 3.384233 5.776348 4.225320 1.341762 22 C 1.715678 6.008661 10.127147 5.047213 5.827897 23 C 7.477720 3.588648 1.339949 4.991930 4.853718 24 C 3.981779 7.639912 11.095710 5.128479 6.696849 25 C 7.005553 4.996338 6.176070 4.080560 2.086465 26 C 4.700081 8.729695 12.400442 6.496839 7.835510 27 C 4.972666 8.055960 11.023395 4.851949 6.792170 28 C 6.075341 10.004589 13.501784 7.426321 8.880322 29 C 6.290365 9.420650 12.243751 6.033622 7.971778 30 C 6.757180 10.313784 13.429842 7.226428 8.940003 31 C 8.191404 11.713044 14.695235 8.465606 10.202144 32 H 2.790752 2.391200 6.065898 3.303849 4.043021 33 H 3.264682 3.868297 7.410963 2.535503 2.078900 34 H 3.211888 2.281856 6.429997 3.349654 2.061079 35 H 4.399526 4.974154 6.907656 2.505166 5.189686 36 H 4.821167 3.962267 5.432174 3.115160 5.133891 37 H 3.895802 4.682587 7.064132 3.834352 5.915792 38 H 5.156630 4.537934 6.324567 0.973335 2.546914 39 H 6.416650 4.489214 4.495014 2.347173 3.911506 40 H 6.950611 2.580448 2.607902 5.832186 4.985830 41 H 8.323765 5.190473 2.589806 4.773583 5.426264 42 H 5.672602 2.964653 5.832927 4.872244 2.128781 43 H 2.451915 6.815088 11.086989 6.079139 6.625086 44 H 7.961850 5.995739 6.594910 4.684078 3.127182 45 H 4.426141 8.702833 12.638337 6.986735 8.062795 46 H 4.902988 7.431865 10.096491 3.924443 6.123837 47 H 6.777020 10.866537 14.498545 8.466115 9.791682 48 H 7.116375 9.898767 12.362847 6.201842 8.289895 6 7 8 9 10 6 N 0.000000 7 N 5.224383 0.000000 8 N 7.048426 2.254053 0.000000 9 N 7.631565 10.970757 13.062259 0.000000 10 C 3.212380 2.970254 4.412012 10.388871 0.000000 11 C 2.487616 4.469432 5.834551 10.062033 1.555698 12 C 3.588695 2.427247 3.601516 10.472304 1.547700 13 C 4.647472 3.295244 4.151381 11.812239 1.531805 14 C 2.990328 5.402256 6.896274 10.074029 2.546317 15 C 1.295864 4.945291 6.475039 8.886213 2.534077 16 C 5.514185 4.082416 4.241875 12.926186 2.561824 17 C 5.450234 3.622399 4.528188 12.174191 2.550987 18 C 1.380529 6.095900 7.849541 6.880684 4.403949 19 C 6.839615 4.973230 4.701965 14.216057 3.854756 20 C 6.787340 4.591275 4.963039 13.524451 3.842113 21 C 6.099711 2.198836 1.322342 12.529772 3.526175 22 C 2.315451 6.489406 7.943176 7.780804 4.758701 23 C 7.361022 5.160256 5.023793 14.460651 4.321016 24 C 2.460084 6.871833 8.787911 5.405746 5.525279 25 C 6.531602 1.322062 1.355389 12.122773 4.072829 26 C 3.739947 8.065441 9.893932 4.848651 6.812979 27 C 2.839848 6.700073 8.797572 4.850145 5.587374 28 C 4.877698 8.957729 10.875104 3.525470 7.918404 29 C 4.224406 7.746444 9.884801 3.525982 6.887970 30 C 5.070193 8.814302 10.870215 2.613754 7.949952 31 C 6.474591 9.973994 12.055745 1.175323 9.280352 32 H 3.328333 4.934829 5.914311 10.957590 2.141114 33 H 3.031694 2.720200 4.205175 9.500462 2.159113 34 H 3.992937 3.302247 3.914644 11.079301 2.200483 35 H 2.747178 5.334922 7.092840 9.279751 2.808829 36 H 4.030104 5.490339 6.787613 11.034375 2.767860 37 H 3.214085 6.408758 7.849233 10.097740 3.494168 38 H 3.795984 2.055587 4.153904 9.750881 1.936681 39 H 5.212105 3.580112 4.910757 11.459068 2.723639 40 H 7.582635 5.776321 5.182854 15.066940 4.715460 41 H 7.523786 5.206674 5.608657 13.923285 4.717703 42 H 6.398755 3.226222 2.154565 13.086302 3.916064 43 H 3.358218 7.319261 8.669800 7.744059 5.769063 44 H 7.265361 2.101872 2.150596 12.371172 4.911156 45 H 4.093302 8.453940 10.123825 5.652273 7.097871 46 H 2.465662 5.939639 8.098815 5.669249 4.804441 47 H 5.843035 9.912607 11.767440 3.501616 8.899469 48 H 4.859453 7.898102 10.099707 3.501969 7.222876 11 12 13 14 15 11 C 0.000000 12 C 2.543497 0.000000 13 C 2.520973 2.530210 0.000000 14 C 1.530742 3.901687 3.061441 0.000000 15 C 1.507395 2.887705 3.860867 2.489338 0.000000 16 C 3.168084 3.064747 1.393497 3.845398 4.493195 17 C 3.547085 3.661473 1.395460 3.582272 4.887826 18 C 3.670677 4.420987 5.879391 4.268709 2.216337 19 C 4.441642 4.372765 2.449507 4.858729 5.828329 20 C 4.721596 4.816935 2.436657 4.642937 6.143737 21 C 4.798091 2.528261 3.430989 6.003421 5.392223 22 C 3.914212 4.501638 6.160227 4.777479 2.434861 23 C 5.056537 5.074971 2.789211 5.164738 6.511862 24 C 4.939013 5.568091 7.018347 5.309462 3.584900 25 C 5.598421 3.473286 4.011292 6.515529 6.179102 26 C 6.159463 6.711040 8.315183 6.569435 4.720802 27 C 5.221617 5.822244 7.023195 5.356133 4.125469 28 C 7.353768 7.850543 9.420089 7.642006 5.971480 29 C 6.584981 7.103310 8.297107 6.623066 5.511288 30 C 7.535538 8.020752 9.411510 7.664381 6.300669 31 C 8.919693 9.359034 10.720334 8.976314 7.721205 32 H 1.095123 2.808619 2.641840 2.159852 2.117424 33 H 2.859062 1.092782 3.454924 4.187173 2.640641 34 H 2.721545 1.089930 2.897670 4.204015 3.030074 35 H 2.159671 4.169207 3.513025 1.090447 2.735081 36 H 2.170107 4.239718 2.692484 1.092365 3.443190 37 H 2.162450 4.697519 4.010881 1.092030 2.723035 38 H 3.226771 2.447831 2.689003 3.763943 3.748253 39 H 3.732050 3.917169 2.133005 3.572807 4.906675 40 H 5.160383 5.044436 3.426020 5.651685 6.478973 41 H 5.602342 5.736598 3.423532 5.338311 6.998096 42 H 4.941685 2.861255 3.750711 6.230403 5.526419 43 H 4.949119 5.359174 7.156665 5.826483 3.494466 44 H 6.458100 4.456346 4.798890 7.242721 7.037150 45 H 6.335809 6.879779 8.581764 6.866827 4.840665 46 H 4.574837 5.215431 6.171941 4.609646 3.723694 47 H 8.291951 8.757727 10.407966 8.612708 6.867272 48 H 7.055840 7.542182 8.548691 6.961061 6.148686 16 17 18 19 20 16 C 0.000000 17 C 2.373092 0.000000 18 C 6.632733 6.767113 0.000000 19 C 1.383834 2.789407 7.990122 0.000000 20 C 2.755848 1.392027 8.106330 2.427811 0.000000 21 C 3.400320 4.186902 6.865777 4.128065 4.806772 22 C 6.649429 7.245648 1.368307 8.004906 8.519602 23 C 2.362504 2.386246 8.616394 1.386724 1.385422 24 C 7.909082 7.745184 1.475108 9.256488 9.116300 25 C 4.533381 4.157180 7.381190 5.130769 4.789927 26 C 9.123496 9.105487 2.508328 10.485259 10.472671 27 C 8.097252 7.515169 2.483865 9.393426 8.887377 28 C 10.319130 10.099362 3.779128 11.672309 11.477960 29 C 9.420510 8.686376 3.763372 10.698388 10.045984 30 C 10.451762 9.911935 4.266954 11.768734 11.284731 31 C 11.806047 11.137836 5.705368 13.107578 12.499293 32 H 2.765740 3.843380 4.315360 3.984671 4.807889 33 H 4.122899 4.471028 3.654866 5.449168 5.722733 34 H 2.942108 4.210693 4.675007 4.230351 5.210667 35 H 4.556448 3.776803 4.067191 5.573575 4.937302 36 H 3.387939 2.955316 5.334038 4.163084 3.801718 37 H 4.578187 4.587438 4.290665 5.535544 5.538854 38 H 3.964779 2.856915 4.913863 5.015653 4.170921 39 H 3.354533 1.083655 6.546374 3.873021 2.148847 40 H 2.153664 3.872017 8.654759 1.082655 3.413032 41 H 3.838870 2.167470 8.869618 3.400131 1.083191 42 H 3.332323 4.693690 7.090502 3.994729 5.204820 43 H 7.564618 8.280518 2.213346 8.911518 9.542837 44 H 5.407960 4.677152 8.122370 5.877794 5.193392 45 H 9.246928 9.497329 2.735749 10.612125 10.839446 46 H 7.328345 6.549966 2.671928 8.579462 7.911012 47 H 11.255275 11.132832 4.655774 12.617458 12.510193 48 H 9.760040 8.770409 4.633493 10.982152 10.095044 21 22 23 24 25 21 C 0.000000 22 C 6.832221 0.000000 23 C 4.757290 8.824038 0.000000 24 C 7.929962 2.537258 9.767590 0.000000 25 C 2.090772 7.697502 5.220202 8.158961 0.000000 26 C 9.009739 3.023644 11.071098 1.401141 9.319504 27 C 8.099500 3.767053 9.712874 1.400675 7.981233 28 C 10.086094 4.405665 12.173465 2.421830 10.193415 29 C 9.279563 4.948608 10.947530 2.421696 8.981660 30 C 10.207332 5.204392 12.117119 2.791993 10.039234 31 C 11.469913 6.618672 13.394411 4.230423 11.158239 32 H 4.770913 4.231479 4.836220 5.696993 5.925561 33 H 3.246722 3.812849 6.102527 4.686760 3.888055 34 H 2.643434 4.438140 5.189158 5.966045 4.134342 35 H 6.320232 4.867155 5.699897 4.857260 6.509465 36 H 5.985610 5.799203 4.306019 6.371917 6.460669 37 H 6.875937 4.680602 5.931922 5.329631 7.535647 38 H 3.771254 5.617767 5.061737 5.617920 3.252480 39 H 4.682549 7.215442 3.372762 7.353204 4.242911 40 H 4.579336 8.521390 2.162816 9.985034 5.828326 41 H 5.644288 9.387510 2.141176 9.781204 5.305523 42 H 1.081179 6.855965 4.881212 8.268986 3.151686 43 H 7.551185 1.079865 9.794280 2.942213 8.482582 44 H 3.134985 8.547321 5.754241 8.771526 1.080450 45 H 9.151637 2.727736 11.316374 2.161714 9.683124 46 H 7.457823 4.030286 8.801675 2.146147 7.224551 47 H 10.958635 5.069950 13.168307 3.406346 11.127725 48 H 9.611632 5.890942 11.099435 3.406474 9.089444 26 27 28 29 30 26 C 0.000000 27 C 2.416199 0.000000 28 C 1.385811 2.791101 0.000000 29 C 2.790259 1.386877 2.427757 0.000000 30 C 2.407523 2.408020 1.399989 1.398942 0.000000 31 C 3.722100 3.723227 2.455827 2.455827 1.438431 32 H 6.806884 6.149585 8.076319 7.528646 8.390806 33 H 5.784016 4.968612 6.883476 6.212086 7.066704 34 H 6.994694 6.435730 8.227232 7.756580 8.562110 35 H 6.180325 4.650586 7.119099 5.833979 6.969899 36 H 7.650722 6.339862 8.706395 7.574836 8.672481 37 H 6.464758 5.526196 7.556457 6.766979 7.687285 38 H 6.954285 5.263827 7.816426 6.352782 7.553999 39 H 8.743429 6.944107 9.629326 8.023349 9.308877 40 H 11.155630 10.228711 12.391095 11.560537 12.575806 41 H 11.162175 9.421826 12.093759 10.501420 11.792900 42 H 9.279433 8.599522 10.435561 9.834482 10.686877 43 H 2.916934 4.305119 4.248307 5.303607 5.278821 44 H 9.938387 8.450181 10.711336 9.341586 10.437519 45 H 1.084572 3.403675 2.134165 3.874707 3.386244 46 H 3.393900 1.083587 3.874602 2.149181 3.394933 47 H 2.149518 3.875183 1.084118 3.408317 2.156268 48 H 3.874443 2.150728 3.408211 1.084214 2.154821 31 32 33 34 35 31 C 0.000000 32 H 9.800290 0.000000 33 H 8.392672 3.331466 0.000000 34 H 9.941219 2.564392 1.782795 0.000000 35 H 8.218525 3.061711 4.263333 4.697301 0.000000 36 H 9.956687 2.504171 4.745615 4.523866 1.777708 37 H 8.999760 2.488954 4.907838 4.832394 1.774797 38 H 8.734588 4.038595 2.563258 3.505359 3.447179 39 H 10.466044 4.296658 4.512956 4.670533 3.443610 40 H 13.941162 4.520466 6.127619 4.696773 6.460469 41 H 12.943337 5.781713 6.577604 6.218320 5.488168 42 H 11.996258 4.679122 3.638108 2.535581 6.706021 43 H 6.621483 5.167926 4.627835 5.199803 5.929783 44 H 11.468294 6.865731 4.777426 5.186090 7.123745 45 H 4.587837 6.828845 5.986933 6.997204 6.638850 46 H 4.602102 5.587020 4.468052 5.937615 3.805106 47 H 2.673664 8.952922 7.777181 9.066574 8.135525 48 H 2.673175 8.064031 6.699789 8.298138 6.059934 36 37 38 39 40 36 H 0.000000 37 H 1.774223 0.000000 38 H 3.960248 4.799155 0.000000 39 H 3.086748 4.627259 2.395591 0.000000 40 H 4.984336 6.206039 5.990935 4.955610 0.000000 41 H 4.456931 6.227224 4.730963 2.502848 4.297048 42 H 6.206945 6.992323 4.582074 5.346681 4.208760 43 H 6.843923 5.658246 6.595599 8.270267 9.361775 44 H 7.147032 8.296728 3.770053 4.604886 6.603886 45 H 7.954145 6.668949 7.473593 9.247449 11.194644 46 H 5.518935 4.930707 4.345682 5.922290 9.466316 47 H 9.688745 8.464676 8.849756 10.688927 13.299162 48 H 7.827188 7.187182 6.447076 8.002128 11.900870 41 42 43 44 45 41 H 0.000000 42 H 6.128393 0.000000 43 H 10.429646 7.506501 0.000000 44 H 5.509685 4.167953 9.335604 0.000000 45 H 11.600612 9.299632 2.266702 10.381161 0.000000 46 H 8.399667 8.024502 4.774085 7.662408 4.294659 47 H 13.147038 11.261551 4.704671 11.655822 2.461969 48 H 10.445820 10.256779 6.323729 9.335241 4.958858 46 47 48 46 H 0.000000 47 H 4.958702 0.000000 48 H 2.485775 4.300619 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2892850 0.0617342 0.0598289 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3107.4172720533 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : TetraHydroFuran, Eps= 7.425700 Eps(inf)= 1.974025 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-44069.chk" B after Tr= 0.000428 0.000145 -0.000221 Rot= 1.000000 -0.000005 -0.000012 -0.000010 Ang= -0.00 deg. ExpMin= 1.17D-01 ExpMax= 2.19D+04 ExpMxC= 3.30D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 1009 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 1009 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= 41359107. Iteration 1 A*A^-1 deviation from unit magnitude is 4.22D-15 for 1472. Iteration 1 A*A^-1 deviation from orthogonality is 2.44D-15 for 2295 1760. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 2764. Iteration 1 A^-1*A deviation from orthogonality is 2.67D-15 for 820 242. Error on total polarization charges = 0.00946 SCF Done: E(RM062X) = -1794.87932467 A.U. after 10 cycles NFock= 10 Conv=0.84D-08 -V/T= 2.0070 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000038736 0.000000620 0.000002589 2 9 0.000002068 -0.000003216 -0.000000177 3 9 0.000002770 0.000001696 0.000001070 4 8 0.000004478 -0.000002079 0.000005212 5 7 0.000008384 0.000003940 0.000012607 6 7 0.000003298 0.000006742 -0.000011960 7 7 -0.000000481 -0.000001343 0.000000607 8 7 0.000000830 -0.000004167 0.000005901 9 7 -0.035992227 -0.010331570 0.016837848 10 6 0.000001397 0.000003386 -0.000005300 11 6 -0.000001044 -0.000002145 -0.000004015 12 6 -0.000001649 -0.000003052 -0.000002343 13 6 -0.000002943 0.000006219 0.000005904 14 6 0.000007214 -0.000002609 -0.000001739 15 6 0.000019075 0.000000556 -0.000017748 16 6 -0.000001913 0.000002462 0.000000117 17 6 0.000001091 -0.000004627 -0.000001762 18 6 0.000013663 0.000001146 -0.000043758 19 6 0.000000845 -0.000000377 0.000000365 20 6 0.000000612 0.000002480 0.000000256 21 6 -0.000006093 -0.000004053 0.000000808 22 6 -0.000012159 -0.000001829 0.000027537 23 6 -0.000002654 0.000000247 -0.000000208 24 6 -0.000100267 -0.000023297 0.000046837 25 6 0.000000169 -0.000000853 0.000003950 26 6 0.000168566 0.000017821 -0.000007678 27 6 0.000101760 0.000058000 -0.000114462 28 6 -0.000012428 -0.000137225 0.000418317 29 6 -0.000373755 0.000029206 -0.000246178 30 6 0.000899904 0.000257666 -0.000414951 31 6 0.035218751 0.010114653 -0.016477768 32 1 -0.000006079 0.000001521 -0.000006187 33 1 0.000000076 0.000002136 -0.000000650 34 1 0.000002607 -0.000003254 0.000002116 35 1 -0.000002218 0.000003189 -0.000003613 36 1 0.000000523 0.000000928 0.000000407 37 1 0.000001661 0.000001179 -0.000004653 38 1 -0.000004809 0.000001986 -0.000001383 39 1 -0.000000985 0.000003318 0.000000452 40 1 0.000000333 -0.000001320 -0.000000158 41 1 -0.000000297 0.000003076 0.000000753 42 1 0.000001140 -0.000001647 0.000004294 43 1 0.000001749 -0.000003809 0.000003294 44 1 -0.000000376 0.000000947 0.000005800 45 1 0.000019657 0.000002135 -0.000013148 46 1 0.000013125 0.000005885 -0.000010905 47 1 -0.000009517 -0.000000939 -0.000006810 48 1 -0.000002586 0.000000273 0.000010513 ------------------------------------------------------------------- Cartesian Forces: Max 0.035992227 RMS 0.004788149 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.041057791 RMS 0.002547130 Search for a local minimum. Step number 229 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 63 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Use linear search instead of GDIIS. Skip linear search -- no minimum in search direction. Steepest descent instead of Quadratic search. Steepest descent step scaled to max of 0.05000. Iteration 1 RMS(Cart)= 0.00313863 RMS(Int)= 0.00000014 Iteration 2 RMS(Cart)= 0.00000028 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29784 0.00002 0.00000 0.00002 0.00002 3.29786 R2 3.24216 -0.00004 0.00000 -0.00005 -0.00005 3.24212 R3 2.55464 0.00000 0.00000 0.00000 0.00000 2.55464 R4 2.53214 -0.00000 0.00000 -0.00000 -0.00000 2.53213 R5 2.65869 -0.00000 0.00000 -0.00000 -0.00000 2.65869 R6 1.83934 0.00000 0.00000 0.00000 0.00000 1.83934 R7 2.54914 0.00000 0.00000 0.00000 0.00000 2.54914 R8 2.74125 -0.00000 0.00000 -0.00001 -0.00001 2.74124 R9 2.53556 0.00000 0.00000 0.00000 0.00000 2.53556 R10 2.44883 -0.00002 0.00000 -0.00003 -0.00003 2.44880 R11 2.60882 -0.00002 0.00000 -0.00002 -0.00002 2.60880 R12 2.49833 -0.00000 0.00000 -0.00000 -0.00000 2.49833 R13 2.49886 -0.00000 0.00000 -0.00000 -0.00000 2.49886 R14 2.56131 0.00000 0.00000 0.00000 0.00000 2.56132 R15 2.22104 -0.04106 0.00000 -0.05000 -0.05000 2.17104 R16 2.93984 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2.62053 R35 2.04592 -0.00000 0.00000 -0.00000 -0.00000 2.04592 R36 2.61807 0.00000 0.00000 0.00000 0.00000 2.61807 R37 2.04693 -0.00000 0.00000 -0.00000 -0.00000 2.04693 R38 2.04313 0.00000 0.00000 0.00000 0.00000 2.04313 R39 2.04065 0.00000 0.00000 0.00001 0.00001 2.04065 R40 2.64777 0.00013 0.00000 0.00015 0.00015 2.64793 R41 2.64689 0.00012 0.00000 0.00015 0.00015 2.64704 R42 2.04175 -0.00000 0.00000 -0.00000 -0.00000 2.04175 R43 2.61880 -0.00016 0.00000 -0.00019 -0.00019 2.61861 R44 2.04954 -0.00001 0.00000 -0.00002 -0.00002 2.04953 R45 2.62082 -0.00015 0.00000 -0.00019 -0.00019 2.62063 R46 2.04768 -0.00001 0.00000 -0.00001 -0.00001 2.04768 R47 2.64560 0.00030 0.00000 0.00037 0.00037 2.64597 R48 2.04869 -0.00001 0.00000 -0.00001 -0.00001 2.04867 R49 2.64362 0.00031 0.00000 0.00038 0.00038 2.64399 R50 2.04887 -0.00001 0.00000 -0.00001 -0.00001 2.04885 R51 2.71824 -0.00088 0.00000 -0.00107 -0.00107 2.71717 A1 1.56069 0.00000 0.00000 0.00001 0.00001 1.56070 A2 1.87637 -0.00000 0.00000 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Maximum Force 0.041058 0.000002 NO RMS Force 0.002547 0.000001 NO Maximum Displacement 0.044420 0.000006 NO RMS Displacement 0.003139 0.000004 NO Predicted change in Energy=-1.965390D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.754789 -1.552307 2.612567 2 9 0 -3.554701 -0.921504 1.741530 3 9 0 -6.939401 -0.985498 -1.488576 4 8 0 -0.783852 0.305917 -1.223531 5 7 0 -2.200786 2.003605 0.785525 6 7 0 1.568671 -1.038830 0.238923 7 7 0 -1.991741 2.742877 -0.323276 8 7 0 -3.826151 3.466180 0.768753 9 7 0 8.686045 0.779725 -1.727716 10 6 0 -1.506127 -0.180227 -0.118363 11 6 0 -0.867533 -1.539508 0.287531 12 6 0 -1.385259 0.832513 1.045736 13 6 0 -2.976251 -0.397437 -0.489818 14 6 0 -0.780560 -2.489054 -0.909954 15 6 0 0.497810 -1.351773 0.898125 16 6 0 -3.934366 -0.762593 0.453850 17 6 0 -3.420833 -0.238703 -1.803005 18 6 0 2.667630 -0.933374 1.067775 19 6 0 -5.270009 -0.966241 0.154552 20 6 0 -4.752816 -0.434131 -2.157079 21 6 0 -3.303545 2.437531 1.414777 22 6 0 2.413425 -1.174012 2.390560 23 6 0 -5.652638 -0.794596 -1.167241 24 6 0 3.972327 -0.574432 0.480646 25 6 0 -2.990179 3.608765 -0.288555 26 6 0 5.155705 -0.657668 1.226375 27 6 0 4.032814 -0.140826 -0.849930 28 6 0 6.372492 -0.307752 0.663183 29 6 0 5.245328 0.210083 -1.424236 30 6 0 6.418699 0.128454 -0.666519 31 6 0 7.678970 0.490475 -1.256524 32 1 0 -1.520593 -1.972843 1.052401 33 1 0 -0.340414 1.141651 1.128845 34 1 0 -1.715134 0.405070 1.992532 35 1 0 -0.119496 -2.068257 -1.668242 36 1 0 -1.769404 -2.646667 -1.346538 37 1 0 -0.381886 -3.454576 -0.591592 38 1 0 -1.022100 1.242424 -1.340047 39 1 0 -2.695106 0.036723 -2.559160 40 1 0 -5.980228 -1.245307 0.922572 41 1 0 -5.095194 -0.311910 -3.177442 42 1 0 -3.672040 1.983004 2.323933 43 1 0 3.092150 -1.143086 3.229900 44 1 0 -3.111667 4.366852 -1.048764 45 1 0 5.132614 -1.009500 2.252027 46 1 0 3.116061 -0.081013 -1.424508 47 1 0 7.286463 -0.375226 1.242320 48 1 0 5.289617 0.547819 -2.453545 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.441658 0.000000 3 F 8.737345 4.679089 0.000000 4 O 4.531673 4.239783 6.295140 0.000000 5 N 4.971721 3.362038 6.046549 2.987667 0.000000 6 N 2.561298 5.340462 8.681843 3.079201 4.874832 7 N 5.883129 4.487087 6.303812 2.865001 1.348948 8 N 7.040587 4.502416 5.882627 4.817888 2.186600 9 N 9.337090 12.836110 15.726659 9.495138 11.239989 10 C 3.801621 2.864498 5.660955 1.406916 2.463471 11 C 2.835116 3.117197 6.350517 2.386609 3.818273 12 C 3.566809 2.875271 6.369961 2.405944 1.450604 13 C 4.987903 2.363930 4.129152 2.416538 2.827162 14 C 3.955116 4.145292 6.366067 2.812508 5.007562 15 C 1.745154 4.161647 7.819374 2.981948 4.307395 16 C 5.222248 1.351857 3.585100 3.725729 3.281335 17 C 6.217608 3.612183 3.610663 2.754282 3.635513 18 C 2.535433 6.258713 9.941464 4.324194 5.692713 19 C 6.533261 2.337259 2.342458 4.862418 4.317204 20 C 7.371129 4.107574 2.352033 4.143894 4.595033 21 C 5.815804 3.384222 5.776334 4.225317 1.341763 22 C 1.715654 6.008622 10.127122 5.047220 5.827892 23 C 7.477713 3.588648 1.339947 4.991931 4.853711 24 C 3.981693 7.639794 11.095613 5.128399 6.696757 25 C 7.005566 4.996326 6.176056 4.080547 2.086463 26 C 4.699997 8.729615 12.400405 6.496836 7.835476 27 C 4.972586 8.055775 11.023196 4.851744 6.791985 28 C 6.075162 10.004433 13.501700 7.426273 8.880226 29 C 6.290209 9.420354 12.243414 6.033281 7.971472 30 C 6.757014 10.313574 13.429650 7.226236 8.939806 31 C 8.190672 11.712275 14.694527 8.464898 10.201426 32 H 2.790758 2.391194 6.065880 3.303846 4.043022 33 H 3.264707 3.868285 7.410957 2.535501 2.078898 34 H 3.211898 2.281843 6.429989 3.349653 2.061077 35 H 4.399535 4.974156 6.907659 2.505162 5.189682 36 H 4.821170 3.962277 5.432176 3.115155 5.133888 37 H 3.895804 4.682592 7.064130 3.834349 5.915791 38 H 5.156647 4.537925 6.324567 0.973337 2.546910 39 H 6.416662 4.489213 4.495011 2.347182 3.911507 40 H 6.950596 2.580450 2.607901 5.832184 4.985820 41 H 8.323767 5.190473 2.589805 4.773589 5.426262 42 H 5.672614 2.964647 5.832914 4.872244 2.128783 43 H 2.451901 6.815055 11.086968 6.079149 6.625089 44 H 7.961863 5.995726 6.594895 4.684065 3.127180 45 H 4.426057 8.702747 12.638285 6.986730 8.062765 46 H 4.902886 7.431642 10.096263 3.924211 6.123622 47 H 6.776862 10.866392 14.498463 8.466071 9.791597 48 H 7.116226 9.898461 12.362488 6.201489 8.289572 6 7 8 9 10 6 N 0.000000 7 N 5.224357 0.000000 8 N 7.048400 2.254053 0.000000 9 N 7.604724 10.947216 13.038576 0.000000 10 C 3.212356 2.970244 4.412004 10.363006 0.000000 11 C 2.487595 4.469424 5.834544 10.035483 1.555697 12 C 3.588672 2.427242 3.601511 10.446338 1.547701 13 C 4.647447 3.295234 4.151369 11.786741 1.531804 14 C 2.990310 5.402245 6.896267 10.048396 2.546319 15 C 1.295849 4.945284 6.475032 8.859206 2.534073 16 C 5.514156 4.082405 4.241862 12.900107 2.561820 17 C 5.450214 3.622392 4.528177 12.149872 2.550988 18 C 1.380517 6.095866 7.849502 6.853525 4.403908 19 C 6.839586 4.973220 4.701949 14.190236 3.854752 20 C 6.787318 4.591269 4.963026 13.500400 3.842111 21 C 6.099689 2.198839 1.322340 12.504953 3.526172 22 C 2.315475 6.489408 7.943170 7.753906 4.758697 23 C 7.360996 5.160248 5.023778 14.435736 4.321013 24 C 2.460012 6.871750 8.787822 5.378638 5.525185 25 C 6.531576 1.322061 1.355390 12.099953 4.072817 26 C 3.739941 8.065427 9.893902 4.822453 6.812949 27 C 2.839720 6.699878 8.797383 4.823949 5.587182 28 C 4.877619 8.957669 10.875018 3.500219 7.918315 29 C 4.224179 7.746117 9.884488 3.500733 6.887655 30 C 5.070024 8.814109 10.870022 2.586727 7.949756 31 C 6.473862 9.973310 12.055056 1.148864 9.279615 32 H 3.328315 4.934823 5.914307 10.930743 2.141114 33 H 3.031677 2.720195 4.205171 9.474593 2.159115 34 H 3.992914 3.302244 3.914642 11.052834 2.200485 35 H 2.747164 5.334909 7.092830 9.254842 2.808830 36 H 4.030083 5.490326 6.787604 11.009172 2.767860 37 H 3.214072 6.408748 7.849227 10.072113 3.494170 38 H 3.795966 2.055574 4.153893 9.726894 1.936680 39 H 5.212090 3.580107 4.910748 11.435644 2.723642 40 H 7.582604 5.776312 5.182839 15.040756 4.715455 41 H 7.523767 5.206670 5.608645 13.900214 4.717702 42 H 6.398735 3.226225 2.154564 13.060859 3.916065 43 H 3.358244 7.319270 8.669802 7.717955 5.769065 44 H 7.265335 2.101871 2.150597 12.349675 4.911144 45 H 4.093304 8.453931 10.123798 5.627304 7.097839 46 H 2.465529 5.939421 8.098598 5.644247 4.804215 47 H 5.842972 9.912554 11.767364 3.480497 8.899389 48 H 4.859246 7.897753 10.099369 3.480853 7.222552 11 12 13 14 15 11 C 0.000000 12 C 2.543501 0.000000 13 C 2.520970 2.530209 0.000000 14 C 1.530742 3.901690 3.061444 0.000000 15 C 1.507392 2.887704 3.860860 2.489334 0.000000 16 C 3.168079 3.064741 1.393496 3.845403 4.493183 17 C 3.547080 3.661474 1.395461 3.582270 4.887821 18 C 3.670634 4.420944 5.879347 4.268672 2.216294 19 C 4.441634 4.372758 2.449506 4.858733 5.828316 20 C 4.721589 4.816934 2.436655 4.642935 6.143729 21 C 4.798090 2.528260 3.430983 6.003421 5.392221 22 C 3.914206 4.501632 6.160216 4.777475 2.434861 23 C 5.056529 5.074966 2.789209 5.164740 6.511850 24 C 4.938918 5.567993 7.018253 5.309377 3.584804 25 C 5.598412 3.473281 4.011278 6.515516 6.179094 26 C 6.159421 6.710997 8.315152 6.569407 4.720754 27 C 5.221448 5.822065 7.022999 5.355963 4.125329 28 C 7.353658 7.850429 9.420002 7.641922 5.971354 29 C 6.584700 7.103017 8.296781 6.622774 5.511051 30 C 7.535348 8.020553 9.411316 7.664198 6.300485 31 C 8.918948 9.358292 10.719606 8.975597 7.720456 32 H 1.095123 2.808626 2.641834 2.159852 2.117423 33 H 2.859069 1.092782 3.454924 4.187177 2.640646 34 H 2.721551 1.089930 2.897670 4.204023 3.030073 35 H 2.159672 4.169208 3.513029 1.090447 2.735079 36 H 2.170104 4.239720 2.692487 1.092364 3.443184 37 H 2.162452 4.697524 4.010884 1.092030 2.723032 38 H 3.226770 2.447829 2.689003 3.763940 3.748252 39 H 3.732047 3.917174 2.133006 3.572802 4.906674 40 H 5.160376 5.044427 3.426019 5.651690 6.478958 41 H 5.602335 5.736598 3.423530 5.338308 6.998090 42 H 4.941689 2.861257 3.750709 6.230409 5.526420 43 H 4.949119 5.359174 7.156660 5.826483 3.494471 44 H 6.458088 4.456340 4.798875 7.242705 7.037142 45 H 6.335765 6.879740 8.581727 6.866792 4.840621 46 H 4.574637 5.215220 6.171713 4.609455 3.723533 47 H 8.291853 8.757627 10.407886 8.612630 6.867163 48 H 7.055559 7.541881 8.548351 6.960769 6.148459 16 17 18 19 20 16 C 0.000000 17 C 2.373093 0.000000 18 C 6.632678 6.767077 0.000000 19 C 1.383833 2.789408 7.990067 0.000000 20 C 2.755848 1.392027 8.106291 2.427812 0.000000 21 C 3.400310 4.186897 6.865736 4.128052 4.806764 22 C 6.649403 7.245645 1.368315 8.004878 8.519593 23 C 2.362503 2.386245 8.616346 1.386725 1.385422 24 C 7.908977 7.745102 1.475058 9.256384 9.116217 25 C 4.533368 4.157167 7.381156 5.130756 4.789914 26 C 9.123442 9.105476 2.508323 10.485206 10.472656 27 C 8.097060 7.514971 2.483838 9.393232 8.887179 28 C 10.319012 10.099310 3.779034 11.672195 11.477906 29 C 9.420195 8.686036 3.763262 10.698066 10.045643 30 C 10.451561 9.911750 4.266822 11.768535 11.284547 31 C 11.805301 11.137144 5.704668 13.106838 12.498607 32 H 2.765731 3.843371 4.315315 3.984658 4.807875 33 H 4.122893 4.471030 3.654831 5.449162 5.722733 34 H 2.942103 4.210695 4.674957 4.230343 5.210666 35 H 4.556453 3.776805 4.067164 5.573581 4.937305 36 H 3.387948 2.955312 5.333999 4.163093 3.801716 37 H 4.578192 4.587435 4.290630 5.535548 5.538851 38 H 3.964776 2.856919 4.913839 5.015651 4.170925 39 H 3.354534 1.083655 6.546349 3.873022 2.148847 40 H 2.153663 3.872018 8.654700 1.082655 3.413034 41 H 3.838870 2.167469 8.869585 3.400132 1.083191 42 H 3.332316 4.693689 7.090459 3.994718 5.204814 43 H 7.564599 8.280519 2.213364 8.911495 9.542832 44 H 5.407946 4.677136 8.122340 5.877780 5.193377 45 H 9.246866 9.497309 2.735762 10.612061 10.839419 46 H 7.328118 6.549742 2.671907 8.579233 7.910789 47 H 11.255165 11.132782 4.655707 12.617350 12.510141 48 H 9.759712 8.770049 4.633405 10.981814 10.094680 21 22 23 24 25 21 C 0.000000 22 C 6.832213 0.000000 23 C 4.757279 8.824018 0.000000 24 C 7.929870 2.537212 9.767496 0.000000 25 C 2.090773 7.697503 5.220189 8.158879 0.000000 26 C 9.009698 3.023580 11.071063 1.401222 9.319490 27 C 8.099319 3.767051 9.712676 1.400752 7.981040 28 C 10.085988 4.405502 12.173382 2.421823 10.193356 29 C 9.279264 4.948541 10.947196 2.421687 8.981335 30 C 10.207137 5.204264 12.116927 2.791911 10.039044 31 C 11.469198 6.617983 13.393698 4.229774 11.157573 32 H 4.770915 4.231465 4.836205 5.696896 5.925555 33 H 3.246722 3.812853 6.102523 4.686667 3.888049 34 H 2.643434 4.438122 5.189153 5.965940 4.134339 35 H 6.320229 4.867160 5.699901 4.857186 6.509450 36 H 5.985609 5.799196 4.306022 6.371831 6.460654 37 H 6.875938 4.680595 5.931922 5.329550 7.535636 38 H 3.771249 5.617778 5.061738 5.617846 3.252467 39 H 4.682547 7.215449 3.372762 7.353136 4.242900 40 H 4.579322 8.521354 2.162816 9.984925 5.828314 41 H 5.644282 9.387505 2.141177 9.781129 5.305512 42 H 1.081179 6.855952 4.881202 8.268890 3.151687 43 H 7.551185 1.079868 9.794264 2.942189 8.482590 44 H 3.134985 8.547325 5.754226 8.771451 1.080450 45 H 9.151600 2.727681 11.316327 2.161791 9.683114 46 H 7.457610 4.030272 8.801448 2.146222 7.224336 47 H 10.958540 5.069813 13.168227 3.406365 11.127674 48 H 9.611314 5.890886 11.099081 3.406490 9.089092 26 27 28 29 30 26 C 0.000000 27 C 2.416414 0.000000 28 C 1.385711 2.791320 0.000000 29 C 2.790477 1.386778 2.428161 0.000000 30 C 2.407527 2.408028 1.400185 1.399142 0.000000 31 C 3.721543 3.722676 2.455469 2.455475 1.437862 32 H 6.806828 6.149429 8.076187 7.528385 8.390619 33 H 5.783977 4.968443 6.883365 6.211808 7.066506 34 H 6.994629 6.435565 8.227088 7.756310 8.561910 35 H 6.180317 4.650409 7.119047 5.833670 6.969719 36 H 7.650695 6.339683 8.706317 7.574530 8.672297 37 H 6.464721 5.526052 7.556360 6.766724 7.687111 38 H 6.954290 5.263625 7.816391 6.352438 7.553811 39 H 8.743437 6.943911 9.629304 8.023004 9.308703 40 H 11.155564 10.228521 12.390963 11.560223 12.575604 41 H 11.162173 9.421630 12.093727 10.501077 11.792726 42 H 9.279379 8.599351 10.435434 9.834199 10.686682 43 H 2.916848 4.305158 4.248113 5.303605 5.278714 44 H 9.938385 8.449988 10.711300 9.341256 10.437337 45 H 1.084565 3.403864 2.134050 3.874918 3.386275 46 H 3.394092 1.083583 3.874816 2.149072 3.394972 47 H 2.149455 3.875395 1.084111 3.408715 2.156473 48 H 3.874654 2.150666 3.408609 1.084207 2.155030 31 32 33 34 35 31 C 0.000000 32 H 9.799542 0.000000 33 H 8.391933 3.331477 0.000000 34 H 9.940465 2.564403 1.782795 0.000000 35 H 8.217828 3.061711 4.263334 4.697305 0.000000 36 H 9.955979 2.504167 4.745617 4.523873 1.777708 37 H 8.999053 2.488955 4.907844 4.832402 1.774797 38 H 8.733901 4.038594 2.563255 3.505358 3.447175 39 H 10.465381 4.296651 4.512961 4.670537 3.443609 40 H 13.940411 4.520454 6.127611 4.696763 6.460475 41 H 12.942682 5.781700 6.577605 6.218320 5.488170 42 H 11.995530 4.679129 3.638110 2.535584 6.706024 43 H 6.620834 5.167920 4.627845 5.199792 5.929790 44 H 11.467663 6.865722 4.777420 5.186087 7.123726 45 H 4.587350 6.828784 5.986905 6.997142 6.638836 46 H 4.601625 5.586829 4.467857 5.937414 3.804915 47 H 2.673523 8.952803 7.777085 9.066445 8.135475 48 H 2.673042 8.063767 6.699508 8.297861 6.059625 36 37 38 39 40 36 H 0.000000 37 H 1.774222 0.000000 38 H 3.960244 4.799153 0.000000 39 H 3.086739 4.627254 2.395600 0.000000 40 H 4.984346 6.206045 5.990933 4.955611 0.000000 41 H 4.456925 6.227218 4.730970 2.502847 4.297049 42 H 6.206951 6.992330 4.582073 5.346682 4.208746 43 H 6.843920 5.658243 6.595614 8.270278 9.361744 44 H 7.147012 8.296713 3.770038 4.604871 6.603873 45 H 7.954108 6.668904 7.473598 9.247449 11.194566 46 H 5.518734 4.930549 4.345458 5.922074 9.466089 47 H 9.688671 8.464585 8.849725 10.688904 13.299036 48 H 7.826875 7.186931 6.446714 8.001761 11.900540 41 42 43 44 45 41 H 0.000000 42 H 6.128388 0.000000 43 H 10.429645 7.506496 0.000000 44 H 5.509671 4.167953 9.335616 0.000000 45 H 11.600596 9.299580 2.266622 10.381163 0.000000 46 H 8.399453 8.024295 4.774106 7.662199 4.294821 47 H 13.147005 11.261435 4.704503 11.655791 2.461884 48 H 10.445452 10.256478 6.323731 9.334880 4.959062 46 47 48 46 H 0.000000 47 H 4.958910 0.000000 48 H 2.485697 4.301026 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2894314 0.0617816 0.0598765 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3108.2948361692 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : TetraHydroFuran, Eps= 7.425700 Eps(inf)= 1.974025 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-44069.chk" B after Tr= -0.000428 -0.000143 0.000224 Rot= 1.000000 0.000005 0.000012 0.000010 Ang= 0.00 deg. ExpMin= 1.17D-01 ExpMax= 2.19D+04 ExpMxC= 3.30D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 1009 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 1009 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= 41314563. Iteration 1 A*A^-1 deviation from unit magnitude is 4.11D-15 for 27. Iteration 1 A*A^-1 deviation from orthogonality is 2.22D-15 for 3680 241. Iteration 1 A^-1*A deviation from unit magnitude is 4.11D-15 for 27. Iteration 1 A^-1*A deviation from orthogonality is 1.80D-15 for 820 242. Error on total polarization charges = 0.00945 SCF Done: E(RM062X) = -1794.87981440 A.U. after 10 cycles NFock= 10 Conv=0.79D-08 -V/T= 2.0070 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000019648 -0.000012814 -0.000005921 2 9 -0.000000203 -0.000003027 -0.000000644 3 9 -0.000001930 0.000001114 -0.000000181 4 8 0.000001098 0.000003667 0.000000292 5 7 0.000005828 0.000006777 0.000011408 6 7 -0.000001521 -0.000004128 0.000004234 7 7 -0.000002524 -0.000000880 0.000003538 8 7 -0.000001389 -0.000000270 0.000003646 9 7 0.020416832 0.005866575 -0.009554566 10 6 0.000002967 -0.000003557 -0.000003204 11 6 0.000002683 -0.000001444 -0.000001637 12 6 0.000001683 -0.000006718 -0.000001092 13 6 -0.000002000 0.000009572 0.000004189 14 6 0.000002411 0.000000880 -0.000001160 15 6 -0.000013135 -0.000009387 0.000016533 16 6 0.000000138 0.000002316 0.000000727 17 6 0.000000773 -0.000004711 -0.000000255 18 6 -0.000005949 -0.000008852 0.000021909 19 6 -0.000000362 -0.000000588 -0.000000197 20 6 -0.000000945 0.000001877 0.000000618 21 6 -0.000002003 -0.000006255 -0.000000742 22 6 0.000004519 0.000011845 -0.000015840 23 6 0.000001372 0.000000848 0.000000382 24 6 0.000056447 0.000016551 -0.000028136 25 6 -0.000001253 -0.000000200 0.000004691 26 6 -0.000093562 -0.000023129 -0.000001573 27 6 -0.000059737 -0.000017984 0.000067865 28 6 0.000007050 0.000079001 -0.000239183 29 6 0.000211591 -0.000013496 0.000138530 30 6 -0.000510717 -0.000144664 0.000234034 31 6 -0.019979064 -0.005736125 0.009348131 32 1 -0.000007430 0.000001367 -0.000006678 33 1 -0.000000517 -0.000000285 -0.000000525 34 1 0.000004196 -0.000003502 0.000001305 35 1 -0.000001726 0.000002836 -0.000002937 36 1 -0.000000932 -0.000000891 -0.000002345 37 1 0.000002144 0.000001324 -0.000003892 38 1 -0.000003938 -0.000000952 -0.000001019 39 1 -0.000000320 0.000003451 0.000000997 40 1 0.000000161 -0.000001369 -0.000000226 41 1 -0.000000643 0.000003008 0.000000577 42 1 0.000001478 -0.000001838 0.000004043 43 1 0.000000091 -0.000002129 -0.000004714 44 1 -0.000000512 0.000001089 0.000005830 45 1 -0.000010228 -0.000007765 0.000003325 46 1 -0.000007799 -0.000001172 0.000005006 47 1 0.000005881 -0.000001195 0.000001095 48 1 0.000000642 0.000005232 -0.000006238 ------------------------------------------------------------------- Cartesian Forces: Max 0.020416832 RMS 0.002716330 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.023292200 RMS 0.001444995 Search for a local minimum. Step number 230 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 63 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Use linear search instead of GDIIS. Skip linear search -- no minimum in search direction. Steepest descent instead of Quadratic search. Steepest descent step scaled to max of 0.05000. Iteration 1 RMS(Cart)= 0.00313739 RMS(Int)= 0.00000013 Iteration 2 RMS(Cart)= 0.00000037 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29786 -0.00001 0.00000 -0.00002 -0.00002 3.29784 R2 3.24212 0.00002 0.00000 0.00005 0.00005 3.24216 R3 2.55464 -0.00000 0.00000 -0.00000 -0.00000 2.55464 R4 2.53213 0.00000 0.00000 0.00000 0.00000 2.53214 R5 2.65869 0.00000 0.00000 0.00000 0.00000 2.65869 R6 1.83934 -0.00000 0.00000 -0.00000 -0.00000 1.83934 R7 2.54914 -0.00000 0.00000 -0.00000 -0.00000 2.54914 R8 2.74124 0.00000 0.00000 0.00001 0.00001 2.74125 R9 2.53556 -0.00000 0.00000 -0.00000 -0.00000 2.53556 R10 2.44880 0.00001 0.00000 0.00003 0.00003 2.44883 R11 2.60880 0.00001 0.00000 0.00002 0.00002 2.60882 R12 2.49833 0.00000 0.00000 0.00000 0.00000 2.49833 R13 2.49886 0.00000 0.00000 0.00000 0.00000 2.49886 R14 2.56132 -0.00000 0.00000 -0.00000 -0.00000 2.56131 R15 2.17104 0.02329 0.00000 0.05000 0.05000 2.22104 R16 2.93984 0.00000 0.00000 0.00000 0.00000 2.93984 R17 2.92473 -0.00000 0.00000 -0.00000 -0.00000 2.92473 R18 2.89469 0.00000 0.00000 0.00000 0.00000 2.89469 R19 2.89268 -0.00000 0.00000 -0.00000 -0.00000 2.89268 R20 2.84856 0.00000 0.00000 0.00001 0.00001 2.84856 R21 2.06948 0.00000 0.00000 0.00000 0.00000 2.06948 R22 2.06506 -0.00000 0.00000 -0.00000 -0.00000 2.06506 R23 2.05967 -0.00000 0.00000 -0.00000 -0.00000 2.05967 R24 2.63333 0.00000 0.00000 0.00000 0.00000 2.63333 R25 2.63704 -0.00000 0.00000 -0.00000 -0.00000 2.63704 R26 2.06065 -0.00000 0.00000 -0.00000 -0.00000 2.06065 R27 2.06427 0.00000 0.00000 0.00000 0.00000 2.06427 R28 2.06364 0.00000 0.00000 0.00000 0.00000 2.06364 R29 2.61507 0.00000 0.00000 0.00000 0.00000 2.61507 R30 2.63055 0.00000 0.00000 0.00000 0.00000 2.63055 R31 2.04781 0.00000 0.00000 0.00000 0.00000 2.04781 R32 2.58574 -0.00001 0.00000 -0.00002 -0.00002 2.58573 R33 2.78746 0.00004 0.00000 0.00009 0.00009 2.78755 R34 2.62053 -0.00000 0.00000 -0.00000 -0.00000 2.62053 R35 2.04592 0.00000 0.00000 0.00000 0.00000 2.04592 R36 2.61807 -0.00000 0.00000 -0.00000 -0.00000 2.61807 R37 2.04693 0.00000 0.00000 0.00000 0.00000 2.04693 R38 2.04313 -0.00000 0.00000 -0.00000 -0.00000 2.04313 R39 2.04065 -0.00000 0.00000 -0.00001 -0.00001 2.04065 R40 2.64793 -0.00007 0.00000 -0.00015 -0.00015 2.64777 R41 2.64704 -0.00007 0.00000 -0.00015 -0.00015 2.64689 R42 2.04175 0.00000 0.00000 0.00000 0.00000 2.04175 R43 2.61861 0.00009 0.00000 0.00019 0.00019 2.61880 R44 2.04953 0.00001 0.00000 0.00002 0.00002 2.04955 R45 2.62063 0.00009 0.00000 0.00019 0.00019 2.62082 R46 2.04768 0.00000 0.00000 0.00001 0.00001 2.04768 R47 2.64597 -0.00017 0.00000 -0.00037 -0.00037 2.64560 R48 2.04867 0.00001 0.00000 0.00001 0.00001 2.04869 R49 2.64399 -0.00018 0.00000 -0.00038 -0.00038 2.64362 R50 2.04885 0.00001 0.00000 0.00001 0.00001 2.04887 R51 2.71717 0.00050 0.00000 0.00107 0.00107 2.71824 A1 1.56070 -0.00000 0.00000 -0.00001 -0.00001 1.56069 A2 1.87637 -0.00000 0.00000 -0.00000 -0.00000 1.87636 A3 2.09759 0.00000 0.00000 0.00000 0.00000 2.09759 A4 1.91305 -0.00000 0.00000 -0.00000 -0.00000 1.91305 A5 2.26401 -0.00000 0.00000 -0.00000 -0.00000 2.26401 A6 1.95074 0.00001 0.00000 0.00003 0.00003 1.95076 A7 1.79294 0.00000 0.00000 0.00000 0.00000 1.79294 A8 1.79177 -0.00000 0.00000 -0.00000 -0.00000 1.79177 A9 1.87143 0.00000 0.00000 0.00000 0.00000 1.87144 A10 1.90142 0.00000 0.00000 0.00000 0.00000 1.90142 A11 1.92966 -0.00000 0.00000 -0.00000 -0.00000 1.92966 A12 1.92137 -0.00000 0.00000 -0.00000 -0.00000 1.92137 A13 1.91063 0.00000 0.00000 0.00000 0.00000 1.91063 A14 1.92851 0.00000 0.00000 0.00000 0.00000 1.92851 A15 1.94037 -0.00000 0.00000 -0.00000 -0.00000 1.94037 A16 1.94838 0.00000 0.00000 0.00000 0.00000 1.94838 A17 1.85790 -0.00000 0.00000 -0.00000 -0.00000 1.85790 A18 1.92056 0.00000 0.00000 0.00000 0.00000 1.92056 A19 1.91219 -0.00000 0.00000 -0.00000 -0.00000 1.91219 A20 1.88232 -0.00000 0.00000 -0.00000 -0.00000 1.88232 A21 1.92777 0.00000 0.00000 0.00000 0.00000 1.92777 A22 1.89948 0.00000 0.00000 0.00000 0.00000 1.89948 A23 1.87788 -0.00000 0.00000 -0.00000 -0.00000 1.87788 A24 1.89334 -0.00000 0.00000 -0.00000 -0.00000 1.89334 A25 1.95316 -0.00000 0.00000 -0.00000 -0.00000 1.95316 A26 1.91161 -0.00000 0.00000 -0.00000 -0.00000 1.91161 A27 2.13272 0.00000 0.00000 0.00000 0.00000 2.13273 A28 2.11511 -0.00000 0.00000 -0.00000 -0.00000 2.11511 A29 2.03535 -0.00000 0.00000 -0.00000 -0.00000 2.03535 A30 1.91672 -0.00000 0.00000 -0.00000 -0.00000 1.91672 A31 1.92914 0.00000 0.00000 0.00000 0.00000 1.92915 A32 1.91892 -0.00000 0.00000 -0.00000 -0.00000 1.91892 A33 1.90343 -0.00000 0.00000 -0.00000 -0.00000 1.90343 A34 1.89927 0.00000 0.00000 0.00000 0.00000 1.89927 A35 1.89592 -0.00000 0.00000 -0.00000 -0.00000 1.89592 A36 1.98867 -0.00000 0.00000 -0.00001 -0.00001 1.98866 A37 2.11414 -0.00000 0.00000 -0.00000 -0.00000 2.11414 A38 2.18038 0.00000 0.00000 0.00001 0.00001 2.18038 A39 2.07459 0.00000 0.00000 0.00000 0.00000 2.07459 A40 2.04855 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2.10990 A59 2.25183 -0.00001 0.00000 -0.00002 -0.00002 2.25181 A60 2.06681 0.00000 0.00000 0.00000 0.00000 2.06681 A61 2.08225 0.00000 0.00000 0.00000 0.00000 2.08225 A62 2.13413 -0.00000 0.00000 -0.00000 -0.00000 2.13413 A63 2.11847 0.00002 0.00000 0.00004 0.00004 2.11851 A64 2.08474 0.00003 0.00000 0.00007 0.00007 2.08481 A65 2.07997 -0.00005 0.00000 -0.00011 -0.00011 2.07986 A66 2.00136 -0.00000 0.00000 -0.00000 -0.00000 2.00136 A67 2.12466 0.00000 0.00000 0.00000 0.00000 2.12466 A68 2.15715 -0.00000 0.00000 -0.00000 -0.00000 2.15715 A69 2.10631 -0.00001 0.00000 -0.00001 -0.00001 2.10629 A70 2.09969 -0.00001 0.00000 -0.00002 -0.00002 2.09967 A71 2.07712 0.00001 0.00000 0.00003 0.00003 2.07715 A72 2.10536 -0.00001 0.00000 -0.00001 -0.00001 2.10535 A73 2.07630 -0.00001 0.00000 -0.00001 -0.00001 2.07628 A74 2.10152 0.00001 0.00000 0.00003 0.00003 2.10155 A75 2.08704 0.00005 0.00000 0.00011 0.00011 2.08715 A76 2.10303 -0.00003 0.00000 -0.00005 -0.00005 2.10297 A77 2.09310 -0.00003 0.00000 -0.00006 -0.00006 2.09305 A78 2.08773 0.00005 0.00000 0.00011 0.00011 2.08784 A79 2.10331 -0.00003 0.00000 -0.00005 -0.00005 2.10325 A80 2.09215 -0.00003 0.00000 -0.00006 -0.00006 2.09209 A81 2.09994 -0.00004 0.00000 -0.00009 -0.00009 2.09986 A82 2.09098 0.00002 0.00000 0.00005 0.00005 2.09103 A83 2.09226 0.00002 0.00000 0.00004 0.00004 2.09230 A84 3.14138 0.00000 0.00000 0.00000 0.00000 3.14138 A85 3.14154 0.00000 0.00000 0.00000 0.00000 3.14154 D1 0.00633 0.00000 0.00000 0.00000 0.00000 0.00633 D2 -3.13701 0.00000 0.00000 0.00000 0.00000 -3.13700 D3 -0.00627 -0.00000 0.00000 -0.00000 -0.00000 -0.00627 D4 3.12700 -0.00000 0.00000 -0.00000 -0.00000 3.12699 D5 -2.89482 -0.00000 0.00000 -0.00000 -0.00000 -2.89482 D6 -0.81587 -0.00000 0.00000 -0.00001 -0.00001 -0.81587 D7 1.30660 -0.00000 0.00000 -0.00001 -0.00001 1.30660 D8 3.02909 -0.00000 0.00000 -0.00000 -0.00000 3.02908 D9 0.01431 0.00000 0.00000 0.00000 0.00000 0.01431 D10 -1.02097 0.00000 0.00000 0.00000 0.00000 -1.02097 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0.00000 0.00000 -0.00737 D85 0.00531 0.00000 0.00000 0.00000 0.00000 0.00531 D86 -3.12708 0.00000 0.00000 0.00000 0.00000 -3.12708 D87 3.13922 0.00000 0.00000 0.00000 0.00000 3.13922 D88 0.00683 0.00000 0.00000 0.00000 0.00000 0.00683 D89 -2.96360 0.00001 0.00000 0.00003 0.00003 -2.96357 D90 0.17810 0.00001 0.00000 0.00003 0.00003 0.17813 D91 0.18597 0.00001 0.00000 0.00003 0.00003 0.18599 D92 -2.95552 0.00001 0.00000 0.00003 0.00003 -2.95549 D93 3.14090 -0.00000 0.00000 -0.00000 -0.00000 3.14090 D94 -0.00130 0.00000 0.00000 0.00000 0.00000 -0.00130 D95 -0.00251 0.00000 0.00000 0.00000 0.00000 -0.00251 D96 3.13847 0.00000 0.00000 0.00000 0.00000 3.13847 D97 3.14015 -0.00000 0.00000 -0.00000 -0.00000 3.14015 D98 -0.00083 -0.00000 0.00000 -0.00000 -0.00000 -0.00083 D99 -0.00173 -0.00000 0.00000 -0.00000 -0.00000 -0.00173 D100 3.14047 -0.00000 0.00000 -0.00000 -0.00000 3.14047 D101 -3.13353 0.00000 0.00000 0.00000 0.00000 -3.13353 D102 0.02098 0.00000 0.00000 0.00000 0.00000 0.02099 D103 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-0.00444 D121 0.00269 0.00000 0.00000 0.00000 0.00000 0.00269 D122 3.14122 -0.00000 0.00000 -0.00000 -0.00000 3.14122 D123 -3.14048 0.00000 0.00000 0.00000 0.00000 -3.14048 D124 -0.00194 -0.00000 0.00000 -0.00000 -0.00000 -0.00194 Item Value Threshold Converged? Maximum Force 0.023292 0.000002 NO RMS Force 0.001445 0.000001 NO Maximum Displacement 0.044400 0.000006 NO RMS Displacement 0.003137 0.000004 NO Predicted change in Energy=-7.323582D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.753994 -1.552500 2.612859 2 9 0 -3.555409 -0.921459 1.741558 3 9 0 -6.939910 -0.985334 -1.488760 4 8 0 -0.784312 0.305770 -1.223361 5 7 0 -2.201272 2.003557 0.785603 6 7 0 1.568078 -1.039059 0.239283 7 7 0 -1.992140 2.742808 -0.323194 8 7 0 -3.826572 3.466208 0.768733 9 7 0 8.709541 0.786009 -1.737944 10 6 0 -1.506673 -0.180324 -0.118226 11 6 0 -0.868172 -1.539630 0.287726 12 6 0 -1.385816 0.832423 1.045868 13 6 0 -2.976787 -0.397462 -0.489764 14 6 0 -0.781167 -2.489192 -0.909743 15 6 0 0.497141 -1.351957 0.898413 16 6 0 -3.934982 -0.762550 0.453851 17 6 0 -3.421280 -0.238731 -1.802982 18 6 0 2.667011 -0.933644 1.068196 19 6 0 -5.270618 -0.966134 0.154473 20 6 0 -4.753252 -0.434095 -2.157136 21 6 0 -3.304043 2.437540 1.414794 22 6 0 2.412684 -1.174271 2.390951 23 6 0 -5.653155 -0.794494 -1.167348 24 6 0 3.971812 -0.574749 0.481143 25 6 0 -2.990539 3.608743 -0.288534 26 6 0 5.155098 -0.658044 1.226859 27 6 0 4.032501 -0.141129 -0.849338 28 6 0 6.371993 -0.308139 0.663649 29 6 0 5.245213 0.209727 -1.423499 30 6 0 6.418384 0.128043 -0.665849 31 6 0 7.679220 0.490147 -1.255982 32 1 0 -1.521305 -1.972925 1.052557 33 1 0 -0.340961 1.141509 1.129028 34 1 0 -1.715761 0.405007 1.992651 35 1 0 -0.120035 -2.068435 -1.667993 36 1 0 -1.769991 -2.646764 -1.346392 37 1 0 -0.382561 -3.454730 -0.591345 38 1 0 -1.022511 1.242285 -1.339905 39 1 0 -2.695491 0.036643 -2.559096 40 1 0 -5.980899 -1.245148 0.922453 41 1 0 -5.095560 -0.311876 -3.177523 42 1 0 -3.672605 1.983041 2.323937 43 1 0 3.091349 -1.143374 3.230336 44 1 0 -3.111954 4.366828 -1.048757 45 1 0 5.131946 -1.009900 2.252509 46 1 0 3.115818 -0.081233 -1.424025 47 1 0 7.285929 -0.375678 1.242848 48 1 0 5.289618 0.547490 -2.452802 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.441658 0.000000 3 F 8.737340 4.679090 0.000000 4 O 4.531682 4.239790 6.295140 0.000000 5 N 4.971720 3.362031 6.046560 2.987674 0.000000 6 N 2.561292 5.340485 8.681871 3.079226 4.874831 7 N 5.883139 4.487077 6.303810 2.865013 1.348947 8 N 7.040583 4.502392 5.882634 4.817899 2.186602 9 N 9.364232 12.862790 15.751352 9.519909 11.264838 10 C 3.801619 2.864506 5.660961 1.406918 2.463475 11 C 2.835107 3.117211 6.350524 2.386613 3.818274 12 C 3.566807 2.875277 6.369972 2.405945 1.450607 13 C 4.987897 2.363932 4.129156 2.416537 2.827167 14 C 3.955103 4.145311 6.366079 2.812505 5.007564 15 C 1.745141 4.161656 7.819382 2.981963 4.307393 16 C 5.222244 1.351857 3.585103 3.725731 3.281334 17 C 6.217600 3.612183 3.610666 2.754278 3.635526 18 C 2.535468 6.258759 9.941510 4.324235 5.692731 19 C 6.533256 2.337259 2.342460 4.862418 4.317206 20 C 7.371122 4.107574 2.352034 4.143890 4.595047 21 C 5.815793 3.384203 5.776350 4.225323 1.341762 22 C 1.715678 6.008640 10.127135 5.047232 5.827892 23 C 7.477707 3.588648 1.339949 4.991929 4.853720 24 C 3.981779 7.639889 11.095710 5.128485 6.696815 25 C 7.005572 4.996307 6.176052 4.080560 2.086465 26 C 4.700081 8.729675 12.400441 6.496853 7.835497 27 C 4.972664 8.055932 11.023401 4.851938 6.792102 28 C 6.075341 10.004567 13.501786 7.426331 8.880298 29 C 6.290364 9.420621 12.243760 6.033609 7.971706 30 C 6.757179 10.313758 13.429848 7.226426 8.939952 31 C 8.191403 11.713016 14.695244 8.465602 10.202088 32 H 2.790750 2.391209 6.065881 3.303849 4.043022 33 H 3.264715 3.868295 7.410965 2.535499 2.078900 34 H 3.211882 2.281855 6.430008 3.349654 2.061079 35 H 4.399523 4.974172 6.907672 2.505157 5.189682 36 H 4.821160 3.962301 5.432190 3.115150 5.133897 37 H 3.895787 4.682613 7.064142 3.834347 5.915792 38 H 5.156659 4.537926 6.324561 0.973335 2.546919 39 H 6.416653 4.489213 4.495014 2.347174 3.911523 40 H 6.950592 2.580448 2.607902 5.832186 4.985819 41 H 8.323758 5.190473 2.589806 4.773583 5.426279 42 H 5.672592 2.964628 5.832940 4.872247 2.128781 43 H 2.451916 6.815064 11.086975 6.079160 6.625084 44 H 7.961873 5.995705 6.594884 4.684078 3.127182 45 H 4.426142 8.702817 12.638331 6.986757 8.062805 46 H 4.902986 7.431834 10.096498 3.924417 6.123745 47 H 6.777021 10.866517 14.498547 8.466129 9.791671 48 H 7.116373 9.898735 12.362859 6.201820 8.289803 6 7 8 9 10 6 N 0.000000 7 N 5.224371 0.000000 8 N 7.048404 2.254053 0.000000 9 N 7.631565 10.970714 13.062198 0.000000 10 C 3.212372 2.970250 4.412009 10.388855 0.000000 11 C 2.487616 4.469430 5.834545 10.062034 1.555698 12 C 3.588665 2.427247 3.601515 10.472249 1.547700 13 C 4.647468 3.295234 4.151372 11.812232 1.531805 14 C 2.990335 5.402251 6.896272 10.074046 2.546318 15 C 1.295864 4.945294 6.475030 8.886213 2.534077 16 C 5.514179 4.082397 4.241851 12.926173 2.561824 17 C 5.450236 3.622401 4.528195 12.174200 2.550987 18 C 1.380529 6.095896 7.849522 6.880683 4.403944 19 C 6.839611 4.973212 4.701940 14.216050 3.854756 20 C 6.787343 4.591274 4.963045 13.524466 3.842113 21 C 6.099683 2.198836 1.322342 12.529706 3.526174 22 C 2.315451 6.489419 7.943170 7.780802 4.758703 23 C 7.361022 5.160246 5.023783 14.460658 4.321016 24 C 2.460084 6.871816 8.787880 5.405746 5.525270 25 C 6.531589 1.322062 1.355389 12.122727 4.072824 26 C 3.739945 8.065449 9.893923 4.848651 6.812977 27 C 2.839851 6.700016 8.797503 4.850145 5.587353 28 C 4.877697 8.957726 10.875085 3.525470 7.918399 29 C 4.224409 7.746382 9.884726 3.525982 6.887948 30 C 5.070193 8.814268 10.870165 2.613754 7.949938 31 C 6.474592 9.973954 12.055689 1.175323 9.280336 32 H 3.328334 4.934826 5.914303 10.957592 2.141113 33 H 3.031658 2.720202 4.205178 9.500394 2.159112 34 H 3.992897 3.302247 3.914645 11.079234 2.200484 35 H 2.747188 5.334915 7.092836 9.279771 2.808827 36 H 4.030110 5.490334 6.787615 11.034393 2.767862 37 H 3.214095 6.408754 7.849230 10.097766 3.494168 38 H 3.795987 2.055590 4.153907 9.750869 1.936680 39 H 5.212110 3.580124 4.910774 11.459084 2.723639 40 H 7.582628 5.776299 5.182821 15.066929 4.715460 41 H 7.523791 5.206679 5.608671 13.923310 4.717703 42 H 6.398720 3.226222 2.154565 13.086226 3.916065 43 H 3.358218 7.319279 8.669796 7.744056 5.769067 44 H 7.265353 2.101872 2.150596 12.371135 4.911150 45 H 4.093297 8.453973 10.123842 5.652273 7.097876 46 H 2.465669 5.939551 8.098722 5.669250 4.804410 47 H 5.843033 9.912618 11.767436 3.501615 8.899468 48 H 4.859456 7.898015 10.099609 3.501969 7.222847 11 12 13 14 15 11 C 0.000000 12 C 2.543496 0.000000 13 C 2.520972 2.530212 0.000000 14 C 1.530742 3.901685 3.061449 0.000000 15 C 1.507395 2.887696 3.860864 2.489339 0.000000 16 C 3.168087 3.064746 1.393497 3.845416 4.493189 17 C 3.547078 3.661479 1.395461 3.582269 4.887825 18 C 3.670677 4.420961 5.879387 4.268713 2.216336 19 C 4.441642 4.372765 2.449507 4.858747 5.828323 20 C 4.721589 4.816941 2.436657 4.642937 6.143734 21 C 4.798087 2.528261 3.430987 6.003422 5.392211 22 C 3.914212 4.501630 6.160223 4.777477 2.434861 23 C 5.056534 5.074975 2.789211 5.164749 6.511857 24 C 4.939013 5.568054 7.018342 5.309470 3.584900 25 C 5.598417 3.473286 4.011279 6.515523 6.179102 26 C 6.159460 6.711021 8.315182 6.569431 4.720800 27 C 5.221620 5.822179 7.023185 5.356161 4.125471 28 C 7.353766 7.850515 9.420087 7.642006 5.971478 29 C 6.584984 7.103243 8.297097 6.623094 5.511290 30 C 7.535538 8.020703 9.411504 7.664395 6.300669 31 C 8.919693 9.358982 10.720328 8.976330 7.721205 32 H 1.095123 2.808626 2.641830 2.159852 2.117425 33 H 2.859064 1.092782 3.454924 4.187166 2.640638 34 H 2.721542 1.089930 2.897676 4.204016 3.030052 35 H 2.159671 4.169199 3.513035 1.090447 2.735084 36 H 2.170107 4.239722 2.692495 1.092365 3.443190 37 H 2.162450 4.697518 4.010888 1.092030 2.723033 38 H 3.226772 2.447833 2.688997 3.763936 3.748266 39 H 3.732041 3.917177 2.133004 3.572792 4.906677 40 H 5.160386 5.044435 3.426020 5.651708 6.478965 41 H 5.602334 5.736606 3.423532 5.338306 6.998094 42 H 4.941681 2.861255 3.750715 6.230406 5.526401 43 H 4.949119 5.359168 7.156662 5.826480 3.494465 44 H 6.458095 4.456345 4.798874 7.242713 7.037153 45 H 6.335803 6.879779 8.581766 6.866809 4.840661 46 H 4.574843 5.215347 6.171927 4.609691 3.723698 47 H 8.291948 8.757709 10.407966 8.612702 6.867270 48 H 7.055844 7.542101 8.548679 6.961099 6.148688 16 17 18 19 20 16 C 0.000000 17 C 2.373092 0.000000 18 C 6.632722 6.767116 0.000000 19 C 1.383834 2.789407 7.990112 0.000000 20 C 2.755848 1.392027 8.106332 2.427811 0.000000 21 C 3.400305 4.186914 6.865748 4.128053 4.806784 22 C 6.649416 7.245650 1.368307 8.004891 8.519600 23 C 2.362504 2.386246 8.616390 1.386724 1.385422 24 C 7.909071 7.745189 1.475108 9.256479 9.116306 25 C 4.533355 4.157180 7.381184 5.130742 4.789924 26 C 9.123487 9.105494 2.508327 10.485251 10.472677 27 C 8.097237 7.515173 2.483865 9.393418 8.887386 28 C 10.319120 10.099371 3.779128 11.672301 11.477969 29 C 9.420495 8.686382 3.763372 10.698380 10.045995 30 C 10.451750 9.911942 4.266954 11.768726 11.284742 31 C 11.806034 11.137844 5.705368 13.107571 12.499306 32 H 2.765735 3.843363 4.315361 3.984662 4.807869 33 H 4.122898 4.471030 3.654840 5.449168 5.722736 34 H 2.942114 4.210703 4.674965 4.230358 5.210678 35 H 4.556465 3.776806 4.067198 5.573594 4.937310 36 H 3.387967 2.955310 5.334041 4.163112 3.801718 37 H 4.578205 4.587432 4.290668 5.535563 5.538852 38 H 3.964771 2.856912 4.913877 5.015645 4.170917 39 H 3.354533 1.083655 6.546383 3.873021 2.148847 40 H 2.153664 3.872017 8.654746 1.082655 3.413033 41 H 3.838870 2.167470 8.869624 3.400131 1.083191 42 H 3.332316 4.693707 7.090463 3.994728 5.204839 43 H 7.564603 8.280520 2.213345 8.911501 9.542835 44 H 5.407931 4.677147 8.122372 5.877761 5.193383 45 H 9.246920 9.497336 2.735748 10.612116 10.839449 46 H 7.328328 6.549967 2.671928 8.579453 7.911019 47 H 11.255266 11.132842 4.655774 12.617451 12.510203 48 H 9.760024 8.770414 4.633492 10.982145 10.095056 21 22 23 24 25 21 C 0.000000 22 C 6.832206 0.000000 23 C 4.757292 8.824029 0.000000 24 C 7.929922 2.537257 9.767590 0.000000 25 C 2.090772 7.697512 5.220186 8.158942 0.000000 26 C 9.009719 3.023646 11.071097 1.401141 9.319511 27 C 8.099427 3.767050 9.712876 1.400675 7.981174 28 C 10.086062 4.405665 12.173466 2.421830 10.193411 29 C 9.279484 4.948606 10.947534 2.421696 8.981596 30 C 10.207274 5.204390 12.117122 2.791992 10.039197 31 C 11.469849 6.618671 13.394416 4.230423 11.158197 32 H 4.770909 4.231479 4.836204 5.696994 5.925554 33 H 3.246724 3.812853 6.102529 4.686716 3.888058 34 H 2.643435 4.438111 5.189168 5.965993 4.134342 35 H 6.320229 4.867157 5.699912 4.857272 6.509459 36 H 5.985617 5.799201 4.306034 6.371925 6.460664 37 H 6.875937 4.680595 5.931931 5.329642 7.535642 38 H 3.771258 5.617792 5.061731 5.617925 3.252482 39 H 4.682568 7.215451 3.372763 7.353216 4.242924 40 H 4.579318 8.521370 2.162816 9.985021 5.828293 41 H 5.644307 9.387510 2.141176 9.781215 5.305528 42 H 1.081179 6.855935 4.881224 8.268935 3.151686 43 H 7.551171 1.079865 9.794269 2.942212 8.482596 44 H 3.134985 8.547338 5.754217 8.771517 1.080450 45 H 9.151641 2.727741 11.316370 2.161714 9.683157 46 H 7.457730 4.030282 8.801677 2.146147 7.224463 47 H 10.958616 5.069951 13.168308 3.406346 11.127737 48 H 9.611534 5.890938 11.099441 3.406474 9.089352 26 27 28 29 30 26 C 0.000000 27 C 2.416199 0.000000 28 C 1.385811 2.791101 0.000000 29 C 2.790259 1.386877 2.427757 0.000000 30 C 2.407523 2.408020 1.399989 1.398942 0.000000 31 C 3.722100 3.723227 2.455827 2.455827 1.438431 32 H 6.806882 6.149589 8.076318 7.528651 8.390808 33 H 5.783997 4.968527 6.883444 6.212000 7.066643 34 H 6.994657 6.435658 8.227187 7.756505 8.562047 35 H 6.180323 4.650619 7.119102 5.834011 6.969916 36 H 7.650718 6.339888 8.706396 7.574864 8.672496 37 H 6.464749 5.526236 7.556457 6.767020 7.687306 38 H 6.954306 5.263804 7.816440 6.352757 7.553993 39 H 8.743443 6.944117 9.629342 8.023361 9.308892 40 H 11.155617 10.228699 12.391082 11.560525 12.575794 41 H 11.162186 9.421842 12.093775 10.501440 11.792920 42 H 9.279399 8.599444 10.435517 9.834398 10.686809 43 H 2.916937 4.305114 4.248308 5.303601 5.278817 44 H 9.938405 8.450129 10.711344 9.341528 10.437493 45 H 1.084573 3.403675 2.134166 3.874707 3.386244 46 H 3.393900 1.083587 3.874602 2.149181 3.394933 47 H 2.149518 3.875183 1.084118 3.408317 2.156268 48 H 3.874443 2.150728 3.408211 1.084214 2.154821 31 32 33 34 35 31 C 0.000000 32 H 9.800292 0.000000 33 H 8.392606 3.331480 0.000000 34 H 9.941153 2.564400 1.782794 0.000000 35 H 8.218544 3.061711 4.263317 4.697294 0.000000 36 H 9.956704 2.504169 4.745613 4.523876 1.777708 37 H 8.999783 2.488955 4.907833 4.832394 1.774797 38 H 8.734579 4.038595 2.563258 3.505361 3.447169 39 H 10.466059 4.296640 4.512959 4.670542 3.443603 40 H 13.941150 4.520461 6.127619 4.696779 6.460491 41 H 12.943360 5.781692 6.577608 6.218332 5.488172 42 H 11.996185 4.679119 3.638109 2.535582 6.706020 43 H 6.621479 5.167926 4.627844 5.199775 5.929785 44 H 11.468261 6.865722 4.777429 5.186090 7.123738 45 H 4.587838 6.828840 5.986943 6.997184 6.638835 46 H 4.602102 5.587027 4.467941 5.937530 3.805159 47 H 2.673664 8.952920 7.777162 9.066538 8.135522 48 H 2.673175 8.064038 6.699685 8.298053 6.059978 36 37 38 39 40 36 H 0.000000 37 H 1.774223 0.000000 38 H 3.960237 4.799149 0.000000 39 H 3.086726 4.627244 2.395593 0.000000 40 H 4.984369 6.206064 5.990927 4.955610 0.000000 41 H 4.456922 6.227216 4.730961 2.502848 4.297048 42 H 6.206959 6.992325 4.582079 5.346702 4.208751 43 H 6.843920 5.658238 6.595628 8.270277 9.361751 44 H 7.147022 8.296721 3.770053 4.604895 6.603846 45 H 7.954128 6.668919 7.473628 9.247463 11.194629 46 H 5.518977 4.930770 4.345635 5.922297 9.466305 47 H 9.688739 8.464665 8.849779 10.688944 13.299149 48 H 7.827227 7.187239 6.447034 8.002139 11.900859 41 42 43 44 45 41 H 0.000000 42 H 6.128418 0.000000 43 H 10.429646 7.506471 0.000000 44 H 5.509683 4.167953 9.335626 0.000000 45 H 11.600619 9.299619 2.266715 10.381206 0.000000 46 H 8.399683 8.024408 4.774077 7.662324 4.294659 47 H 13.147053 11.261517 4.704674 11.655847 2.461970 48 H 10.445844 10.256679 6.323722 9.335153 4.958858 46 47 48 46 H 0.000000 47 H 4.958703 0.000000 48 H 2.485776 4.300619 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2892857 0.0617345 0.0598289 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3107.4187013028 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : TetraHydroFuran, Eps= 7.425700 Eps(inf)= 1.974025 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-44069.chk" B after Tr= 0.000428 0.000145 -0.000221 Rot= 1.000000 -0.000005 -0.000012 -0.000010 Ang= -0.00 deg. ExpMin= 1.17D-01 ExpMax= 2.19D+04 ExpMxC= 3.30D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 1009 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 1009 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= 41359107. Iteration 1 A*A^-1 deviation from unit magnitude is 3.11D-15 for 202. Iteration 1 A*A^-1 deviation from orthogonality is 2.28D-15 for 1344 232. Iteration 1 A^-1*A deviation from unit magnitude is 4.00D-15 for 241. Iteration 1 A^-1*A deviation from orthogonality is 2.57D-15 for 1472 492. Error on total polarization charges = 0.00946 SCF Done: E(RM062X) = -1794.87932467 A.U. after 10 cycles NFock= 10 Conv=0.84D-08 -V/T= 2.0070 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000038733 0.000000627 0.000002592 2 9 0.000002063 -0.000003200 -0.000000175 3 9 0.000002770 0.000001693 0.000001069 4 8 0.000004439 -0.000002084 0.000005189 5 7 0.000008175 0.000003738 0.000012372 6 7 0.000003303 0.000006722 -0.000011961 7 7 -0.000000435 -0.000001307 0.000000642 8 7 0.000000843 -0.000004152 0.000005913 9 7 -0.035992218 -0.010332027 0.016837622 10 6 0.000001371 0.000003396 -0.000005275 11 6 -0.000001061 -0.000002151 -0.000004013 12 6 -0.000001622 -0.000002953 -0.000002246 13 6 -0.000002904 0.000006082 0.000005824 14 6 0.000007140 -0.000002626 -0.000001730 15 6 0.000019102 0.000000639 -0.000017838 16 6 -0.000001901 0.000002409 0.000000107 17 6 0.000001071 -0.000004515 -0.000001740 18 6 0.000013651 0.000001194 -0.000043754 19 6 0.000000845 -0.000000373 0.000000364 20 6 0.000000613 0.000002478 0.000000254 21 6 -0.000005993 -0.000003953 0.000000913 22 6 -0.000012141 -0.000001916 0.000027524 23 6 -0.000002655 0.000000253 -0.000000208 24 6 -0.000100263 -0.000023306 0.000046840 25 6 0.000000179 -0.000000840 0.000003963 26 6 0.000168563 0.000017837 -0.000007672 27 6 0.000101763 0.000057977 -0.000114468 28 6 -0.000012425 -0.000137257 0.000418307 29 6 -0.000373756 0.000029219 -0.000246174 30 6 0.000899903 0.000257681 -0.000414943 31 6 0.035218744 0.010115094 -0.016477547 32 1 -0.000005972 0.000001533 -0.000006090 33 1 0.000000082 0.000002111 -0.000000631 34 1 0.000002568 -0.000003239 0.000002109 35 1 -0.000002184 0.000003169 -0.000003596 36 1 0.000000531 0.000000961 0.000000380 37 1 0.000001625 0.000001166 -0.000004647 38 1 -0.000004745 0.000002008 -0.000001336 39 1 -0.000000983 0.000003308 0.000000449 40 1 0.000000334 -0.000001327 -0.000000160 41 1 -0.000000298 0.000003083 0.000000753 42 1 0.000001105 -0.000001687 0.000004261 43 1 0.000001743 -0.000003786 0.000003297 44 1 -0.000000378 0.000000946 0.000005799 45 1 0.000019656 0.000002140 -0.000013146 46 1 0.000013124 0.000005892 -0.000010902 47 1 -0.000009518 -0.000000930 -0.000006806 48 1 -0.000002585 0.000000271 0.000010513 ------------------------------------------------------------------- Cartesian Forces: Max 0.035992218 RMS 0.004788151 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.041057805 RMS 0.002547131 Search for a local minimum. Step number 231 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 63 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Use linear search instead of GDIIS. Skip linear search -- no minimum in search direction. Steepest descent instead of Quadratic search. Steepest descent step scaled to max of 0.05000. Iteration 1 RMS(Cart)= 0.00313862 RMS(Int)= 0.00000014 Iteration 2 RMS(Cart)= 0.00000028 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29784 0.00002 0.00000 0.00002 0.00002 3.29786 R2 3.24216 -0.00004 0.00000 -0.00005 -0.00005 3.24212 R3 2.55464 0.00000 0.00000 0.00000 0.00000 2.55464 R4 2.53214 -0.00000 0.00000 -0.00000 -0.00000 2.53213 R5 2.65869 -0.00000 0.00000 -0.00000 -0.00000 2.65869 R6 1.83934 0.00000 0.00000 0.00000 0.00000 1.83934 R7 2.54914 0.00000 0.00000 0.00000 0.00000 2.54914 R8 2.74125 -0.00000 0.00000 -0.00001 -0.00001 2.74124 R9 2.53556 0.00000 0.00000 0.00000 0.00000 2.53556 R10 2.44883 -0.00002 0.00000 -0.00003 -0.00003 2.44880 R11 2.60882 -0.00002 0.00000 -0.00002 -0.00002 2.60880 R12 2.49833 -0.00000 0.00000 -0.00000 -0.00000 2.49833 R13 2.49886 -0.00000 0.00000 -0.00000 -0.00000 2.49886 R14 2.56131 0.00000 0.00000 0.00000 0.00000 2.56132 R15 2.22104 -0.04106 0.00000 -0.05000 -0.05000 2.17104 R16 2.93984 -0.00000 0.00000 -0.00000 -0.00000 2.93984 R17 2.92473 0.00000 0.00000 0.00000 0.00000 2.92473 R18 2.89469 -0.00000 0.00000 -0.00000 -0.00000 2.89469 R19 2.89268 0.00000 0.00000 0.00000 0.00000 2.89268 R20 2.84856 -0.00000 0.00000 -0.00001 -0.00001 2.84856 R21 2.06948 -0.00000 0.00000 -0.00000 -0.00000 2.06948 R22 2.06506 0.00000 0.00000 0.00000 0.00000 2.06506 R23 2.05967 0.00000 0.00000 0.00000 0.00000 2.05967 R24 2.63333 -0.00000 0.00000 -0.00000 -0.00000 2.63333 R25 2.63704 0.00000 0.00000 0.00000 0.00000 2.63704 R26 2.06065 0.00000 0.00000 0.00000 0.00000 2.06065 R27 2.06427 -0.00000 0.00000 -0.00000 -0.00000 2.06427 R28 2.06364 -0.00000 0.00000 -0.00000 -0.00000 2.06364 R29 2.61507 -0.00000 0.00000 -0.00000 -0.00000 2.61507 R30 2.63055 -0.00000 0.00000 -0.00000 -0.00000 2.63055 R31 2.04781 -0.00000 0.00000 -0.00000 -0.00000 2.04781 R32 2.58573 0.00001 0.00000 0.00002 0.00002 2.58574 R33 2.78755 -0.00008 0.00000 -0.00010 -0.00010 2.78745 R34 2.62053 0.00000 0.00000 0.00000 0.00000 2.62053 R35 2.04592 -0.00000 0.00000 -0.00000 -0.00000 2.04592 R36 2.61807 0.00000 0.00000 0.00000 0.00000 2.61807 R37 2.04693 -0.00000 0.00000 -0.00000 -0.00000 2.04693 R38 2.04313 0.00000 0.00000 0.00000 0.00000 2.04313 R39 2.04065 0.00000 0.00000 0.00001 0.00001 2.04065 R40 2.64777 0.00013 0.00000 0.00015 0.00015 2.64793 R41 2.64689 0.00012 0.00000 0.00015 0.00015 2.64704 R42 2.04175 -0.00000 0.00000 -0.00000 -0.00000 2.04175 R43 2.61880 -0.00016 0.00000 -0.00019 -0.00019 2.61862 R44 2.04955 -0.00001 0.00000 -0.00002 -0.00002 2.04953 R45 2.62082 -0.00015 0.00000 -0.00019 -0.00019 2.62063 R46 2.04768 -0.00001 0.00000 -0.00001 -0.00001 2.04768 R47 2.64560 0.00030 0.00000 0.00037 0.00037 2.64597 R48 2.04869 -0.00001 0.00000 -0.00001 -0.00001 2.04867 R49 2.64362 0.00031 0.00000 0.00038 0.00038 2.64400 R50 2.04887 -0.00001 0.00000 -0.00001 -0.00001 2.04885 R51 2.71824 -0.00088 0.00000 -0.00107 -0.00107 2.71717 A1 1.56069 0.00000 0.00000 0.00001 0.00001 1.56070 A2 1.87636 -0.00000 0.00000 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0.00001 2.10991 A59 2.25181 0.00001 0.00000 0.00002 0.00002 2.25183 A60 2.06681 -0.00000 0.00000 -0.00000 -0.00000 2.06681 A61 2.08225 -0.00000 0.00000 -0.00000 -0.00000 2.08225 A62 2.13413 0.00000 0.00000 0.00000 0.00000 2.13413 A63 2.11851 -0.00004 0.00000 -0.00004 -0.00004 2.11847 A64 2.08481 -0.00006 0.00000 -0.00007 -0.00007 2.08474 A65 2.07986 0.00009 0.00000 0.00011 0.00011 2.07997 A66 2.00136 0.00000 0.00000 0.00000 0.00000 2.00136 A67 2.12466 -0.00000 0.00000 -0.00000 -0.00000 2.12466 A68 2.15715 0.00000 0.00000 0.00000 0.00000 2.15715 A69 2.10629 0.00001 0.00000 0.00001 0.00001 2.10631 A70 2.09967 0.00001 0.00000 0.00002 0.00002 2.09969 A71 2.07715 -0.00002 0.00000 -0.00003 -0.00003 2.07712 A72 2.10535 0.00001 0.00000 0.00001 0.00001 2.10536 A73 2.07628 0.00001 0.00000 0.00001 0.00001 2.07630 A74 2.10155 -0.00002 0.00000 -0.00003 -0.00003 2.10152 A75 2.08715 -0.00009 0.00000 -0.00011 -0.00011 2.08704 A76 2.10297 0.00004 0.00000 0.00005 0.00005 2.10303 A77 2.09305 0.00005 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0.00000 0.02099 D103 0.00795 0.00000 0.00000 0.00000 0.00000 0.00795 D104 -3.12071 0.00000 0.00000 0.00000 0.00000 -3.12071 D105 3.13513 -0.00000 0.00000 -0.00000 -0.00000 3.13513 D106 -0.00376 -0.00000 0.00000 -0.00000 -0.00000 -0.00376 D107 -0.00636 -0.00000 0.00000 -0.00000 -0.00000 -0.00636 D108 3.13794 -0.00000 0.00000 -0.00000 -0.00000 3.13793 D109 -0.00425 0.00000 0.00000 0.00000 0.00000 -0.00425 D110 -3.13943 0.00000 0.00000 0.00000 0.00000 -3.13943 D111 3.12458 -0.00000 0.00000 -0.00000 -0.00000 3.12458 D112 -0.01060 -0.00000 0.00000 -0.00000 -0.00000 -0.01060 D113 0.00110 0.00000 0.00000 0.00000 0.00000 0.00110 D114 -3.13891 0.00000 0.00000 0.00000 0.00000 -3.13891 D115 3.13995 0.00000 0.00000 0.00000 0.00000 3.13995 D116 -0.00006 0.00000 0.00000 0.00000 0.00000 -0.00006 D117 -0.00112 -0.00000 0.00000 -0.00000 -0.00000 -0.00112 D118 -3.13965 -0.00000 0.00000 -0.00000 -0.00000 -3.13966 D119 3.13409 -0.00000 0.00000 -0.00000 -0.00000 3.13409 D120 -0.00444 -0.00000 0.00000 -0.00000 -0.00000 -0.00444 D121 0.00269 0.00000 0.00000 0.00000 0.00000 0.00269 D122 3.14122 0.00000 0.00000 0.00000 0.00000 3.14122 D123 -3.14048 -0.00000 0.00000 -0.00000 -0.00000 -3.14048 D124 -0.00194 0.00000 0.00000 0.00000 0.00000 -0.00194 Item Value Threshold Converged? Maximum Force 0.041058 0.000002 NO RMS Force 0.002547 0.000001 NO Maximum Displacement 0.044420 0.000006 NO RMS Displacement 0.003139 0.000004 NO Predicted change in Energy=-1.965355D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.754782 -1.552343 2.612557 2 9 0 -3.554686 -0.921458 1.741546 3 9 0 -6.939417 -0.985486 -1.488527 4 8 0 -0.783857 0.305891 -1.223561 5 7 0 -2.200756 2.003608 0.785499 6 7 0 1.568665 -1.038836 0.238921 7 7 0 -1.991731 2.742864 -0.323316 8 7 0 -3.826122 3.466183 0.768733 9 7 0 8.686035 0.779782 -1.727679 10 6 0 -1.506123 -0.180237 -0.118380 11 6 0 -0.867537 -1.539519 0.287520 12 6 0 -1.385231 0.832514 1.045707 13 6 0 -2.976253 -0.397438 -0.489817 14 6 0 -0.780566 -2.489070 -0.909961 15 6 0 0.497804 -1.351789 0.898118 16 6 0 -3.934362 -0.762567 0.453867 17 6 0 -3.420845 -0.238728 -1.803004 18 6 0 2.667623 -0.933388 1.067776 19 6 0 -5.270010 -0.966211 0.154585 20 6 0 -4.752833 -0.434152 -2.157062 21 6 0 -3.303506 2.437542 1.414763 22 6 0 2.413418 -1.174042 2.390558 23 6 0 -5.652650 -0.794589 -1.167208 24 6 0 3.972320 -0.574433 0.480653 25 6 0 -2.990167 3.608753 -0.288591 26 6 0 5.155702 -0.657714 1.226370 27 6 0 4.032801 -0.140767 -0.849904 28 6 0 6.372488 -0.307783 0.663186 29 6 0 5.245314 0.210156 -1.424202 30 6 0 6.418690 0.128483 -0.666496 31 6 0 7.678960 0.490520 -1.256493 32 1 0 -1.520602 -1.972847 1.052390 33 1 0 -0.340384 1.141647 1.128796 34 1 0 -1.715092 0.405082 1.992513 35 1 0 -0.119502 -2.068278 -1.668250 36 1 0 -1.769411 -2.646683 -1.346543 37 1 0 -0.381895 -3.454592 -0.591594 38 1 0 -1.022106 1.242397 -1.340087 39 1 0 -2.695123 0.036677 -2.559170 40 1 0 -5.980224 -1.245255 0.922617 41 1 0 -5.095220 -0.311949 -3.177424 42 1 0 -3.671986 1.983029 2.323932 43 1 0 3.092142 -1.143122 3.229898 44 1 0 -3.111667 4.366829 -1.048808 45 1 0 5.132614 -1.009595 2.252005 46 1 0 3.116045 -0.080921 -1.424474 47 1 0 7.286462 -0.375292 1.242314 48 1 0 5.289599 0.547939 -2.453496 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.441643 0.000000 3 F 8.737329 4.679089 0.000000 4 O 4.531694 4.239781 6.295140 0.000000 5 N 4.971734 3.362018 6.046551 2.987670 0.000000 6 N 2.561298 5.340449 8.681843 3.079205 4.874808 7 N 5.883153 4.487064 6.303801 2.865002 1.348948 8 N 7.040595 4.502382 5.882617 4.817890 2.186600 9 N 9.337089 12.836082 15.726669 9.495134 11.239931 10 C 3.801630 2.864498 5.660955 1.406916 2.463471 11 C 2.835116 3.117204 6.350514 2.386610 3.818272 12 C 3.566822 2.875265 6.369965 2.405943 1.450604 13 C 4.987901 2.363930 4.129152 2.416537 2.827162 14 C 3.955109 4.145315 6.366078 2.812501 5.007562 15 C 1.745154 4.161639 7.819368 2.981959 4.307389 16 C 5.222238 1.351857 3.585100 3.725729 3.281325 17 C 6.217606 3.612183 3.610663 2.754283 3.635524 18 C 2.535433 6.258694 9.941460 4.324205 5.692692 19 C 6.533246 2.337260 2.342458 4.862417 4.317197 20 C 7.371122 4.107574 2.352033 4.143894 4.595044 21 C 5.815806 3.384193 5.776337 4.225319 1.341763 22 C 1.715654 6.008601 10.127111 5.047239 5.827888 23 C 7.477700 3.588648 1.339947 4.991931 4.853714 24 C 3.981692 7.639771 11.095614 5.128405 6.696723 25 C 7.005585 4.996294 6.176039 4.080548 2.086463 26 C 4.699997 8.729595 12.400404 6.496850 7.835463 27 C 4.972584 8.055747 11.023201 4.851733 6.791916 28 C 6.075162 10.004411 13.501702 7.426283 8.880203 29 C 6.290208 9.420325 12.243422 6.033268 7.971400 30 C 6.757013 10.313548 13.429657 7.226235 8.939756 31 C 8.190671 11.712247 14.694536 8.464894 10.201370 32 H 2.790756 2.391203 6.065863 3.303846 4.043023 33 H 3.264739 3.868283 7.410959 2.535496 2.078898 34 H 3.211891 2.281842 6.430000 3.349653 2.061077 35 H 4.399531 4.974173 6.907676 2.505154 5.189678 36 H 4.821162 3.962310 5.432191 3.115145 5.133894 37 H 3.895789 4.682618 7.064140 3.834343 5.915792 38 H 5.156676 4.537918 6.324560 0.973337 2.546915 39 H 6.416665 4.489213 4.495012 2.347182 3.911525 40 H 6.950576 2.580450 2.607901 5.832184 4.985809 41 H 8.323760 5.190473 2.589805 4.773589 5.426277 42 H 5.672604 2.964622 5.832926 4.872247 2.128783 43 H 2.451902 6.815031 11.086955 6.079170 6.625086 44 H 7.961886 5.995693 6.594869 4.684065 3.127180 45 H 4.426058 8.702731 12.638280 6.986752 8.062776 46 H 4.902884 7.431611 10.096270 3.924185 6.123530 47 H 6.776863 10.866372 14.498465 8.466085 9.791586 48 H 7.116225 9.898429 12.362500 6.201467 8.289481 6 7 8 9 10 6 N 0.000000 7 N 5.224345 0.000000 8 N 7.048378 2.254053 0.000000 9 N 7.604725 10.947173 13.038516 0.000000 10 C 3.212348 2.970241 4.412000 10.362990 0.000000 11 C 2.487595 4.469422 5.834539 10.035483 1.555698 12 C 3.588643 2.427242 3.601511 10.446284 1.547701 13 C 4.647444 3.295224 4.151360 11.786735 1.531804 14 C 2.990317 5.402241 6.896264 10.048413 2.546320 15 C 1.295849 4.945287 6.475024 8.859206 2.534074 16 C 5.514149 4.082386 4.241838 12.900094 2.561820 17 C 5.450215 3.622394 4.528184 12.149880 2.550988 18 C 1.380517 6.095863 7.849483 6.853525 4.403903 19 C 6.839581 4.973202 4.701925 14.190229 3.854752 20 C 6.787320 4.591267 4.963031 13.500414 3.842111 21 C 6.099660 2.198839 1.322340 12.504887 3.526170 22 C 2.315476 6.489421 7.943164 7.753904 4.758699 23 C 7.360995 5.160238 5.023768 14.435742 4.321013 24 C 2.460012 6.871733 8.787791 5.378637 5.525176 25 C 6.531562 1.322061 1.355390 12.099907 4.072812 26 C 3.739939 8.065435 9.893893 4.822453 6.812947 27 C 2.839724 6.699821 8.797315 4.823949 5.587161 28 C 4.877617 8.957666 10.874999 3.500219 7.918309 29 C 4.224181 7.746056 9.884414 3.500733 6.887633 30 C 5.070024 8.814075 10.869972 2.586727 7.949742 31 C 6.473862 9.973271 12.055000 1.148864 9.279599 32 H 3.328316 4.934821 5.914299 10.930746 2.141113 33 H 3.031642 2.720197 4.205174 9.474525 2.159114 34 H 3.992874 3.302244 3.914643 11.052768 2.200486 35 H 2.747174 5.334902 7.092826 9.254862 2.808828 36 H 4.030090 5.490322 6.787605 11.009190 2.767862 37 H 3.214082 6.408744 7.849224 10.072138 3.494170 38 H 3.795970 2.055577 4.153897 9.726883 1.936679 39 H 5.212095 3.580119 4.910765 11.435661 2.723642 40 H 7.582597 5.776289 5.182806 15.040745 4.715455 41 H 7.523772 5.206675 5.608659 13.900238 4.717702 42 H 6.398700 3.226225 2.154564 13.060782 3.916066 43 H 3.358244 7.319288 8.669798 7.717951 5.769069 44 H 7.265327 2.101871 2.150597 12.349638 4.911138 45 H 4.093299 8.453965 10.123816 5.627304 7.097845 46 H 2.465536 5.939334 8.098506 5.644247 4.804184 47 H 5.842969 9.912566 11.767359 3.480497 8.899387 48 H 4.859250 7.897666 10.099272 3.480853 7.222524 11 12 13 14 15 11 C 0.000000 12 C 2.543500 0.000000 13 C 2.520969 2.530211 0.000000 14 C 1.530742 3.901689 3.061452 0.000000 15 C 1.507392 2.887695 3.860858 2.489335 0.000000 16 C 3.168081 3.064740 1.393496 3.845421 4.493177 17 C 3.547073 3.661481 1.395461 3.582267 4.887819 18 C 3.670634 4.420919 5.879343 4.268676 2.216294 19 C 4.441635 4.372758 2.449506 4.858752 5.828310 20 C 4.721582 4.816940 2.436655 4.642936 6.143726 21 C 4.798086 2.528259 3.430981 6.003421 5.392208 22 C 3.914206 4.501624 6.160213 4.777473 2.434860 23 C 5.056526 5.074970 2.789209 5.164750 6.511845 24 C 4.938918 5.567956 7.018248 5.309385 3.584804 25 C 5.598407 3.473280 4.011266 6.515511 6.179094 26 C 6.159418 6.710978 8.315151 6.569403 4.720752 27 C 5.221451 5.822000 7.022989 5.355991 4.125331 28 C 7.353656 7.850401 9.420000 7.641923 5.971352 29 C 6.584703 7.102951 8.296771 6.622802 5.511052 30 C 7.535349 8.020504 9.411310 7.664212 6.300484 31 C 8.918949 9.358239 10.719600 8.975613 7.720456 32 H 1.095123 2.808633 2.641824 2.159852 2.117423 33 H 2.859071 1.092782 3.454924 4.187170 2.640643 34 H 2.721548 1.089930 2.897677 4.204023 3.030051 35 H 2.159672 4.169200 3.513038 1.090447 2.735081 36 H 2.170104 4.239725 2.692499 1.092364 3.443184 37 H 2.162451 4.697522 4.010890 1.092030 2.723030 38 H 3.226771 2.447832 2.688997 3.763933 3.748265 39 H 3.732038 3.917182 2.133005 3.572788 4.906675 40 H 5.160378 5.044426 3.426019 5.651713 6.478951 41 H 5.602327 5.736606 3.423530 5.338303 6.998087 42 H 4.941685 2.861257 3.750713 6.230413 5.526401 43 H 4.949119 5.359169 7.156657 5.826480 3.494471 44 H 6.458083 4.456340 4.798859 7.242697 7.037144 45 H 6.335759 6.879740 8.581728 6.866774 4.840617 46 H 4.574643 5.215136 6.171699 4.609500 3.723536 47 H 8.291849 8.757609 10.407886 8.612624 6.867161 48 H 7.055564 7.541801 8.548338 6.960807 6.148462 16 17 18 19 20 16 C 0.000000 17 C 2.373093 0.000000 18 C 6.632667 6.767080 0.000000 19 C 1.383833 2.789408 7.990057 0.000000 20 C 2.755848 1.392027 8.106293 2.427812 0.000000 21 C 3.400295 4.186910 6.865708 4.128041 4.806777 22 C 6.649391 7.245647 1.368315 8.004863 8.519591 23 C 2.362503 2.386245 8.616343 1.386725 1.385422 24 C 7.908966 7.745107 1.475058 9.256375 9.116222 25 C 4.533342 4.157168 7.381149 5.130729 4.789912 26 C 9.123433 9.105483 2.508323 10.485197 10.472662 27 C 8.097045 7.514974 2.483838 9.393224 8.887187 28 C 10.319002 10.099318 3.779034 11.672187 11.477915 29 C 9.420180 8.686041 3.763262 10.698059 10.045654 30 C 10.451549 9.911758 4.266822 11.768527 11.284558 31 C 11.805287 11.137152 5.704668 13.106831 12.498620 32 H 2.765727 3.843353 4.315315 3.984649 4.807856 33 H 4.122893 4.471032 3.654805 5.449162 5.722736 34 H 2.942108 4.210705 4.674915 4.230351 5.210677 35 H 4.556470 3.776808 4.067171 5.573600 4.937313 36 H 3.387976 2.955306 5.334003 4.163120 3.801716 37 H 4.578210 4.587430 4.290634 5.535566 5.538849 38 H 3.964768 2.856917 4.913853 5.015644 4.170921 39 H 3.354534 1.083655 6.546358 3.873022 2.148847 40 H 2.153663 3.872018 8.654686 1.082655 3.413034 41 H 3.838870 2.167469 8.869591 3.400132 1.083191 42 H 3.332309 4.693706 7.090421 3.994717 5.204834 43 H 7.564584 8.280521 2.213364 8.911477 9.542830 44 H 5.407917 4.677132 8.122341 5.877748 5.193368 45 H 9.246858 9.497316 2.735761 10.612052 10.839422 46 H 7.328100 6.549743 2.671907 8.579225 7.910797 47 H 11.255156 11.132792 4.655707 12.617343 12.510150 48 H 9.759695 8.770053 4.633405 10.981807 10.094693 21 22 23 24 25 21 C 0.000000 22 C 6.832198 0.000000 23 C 4.757281 8.824008 0.000000 24 C 7.929829 2.537211 9.767495 0.000000 25 C 2.090772 7.697512 5.220172 8.158860 0.000000 26 C 9.009678 3.023582 11.071062 1.401222 9.319497 27 C 8.099246 3.767048 9.712678 1.400752 7.980981 28 C 10.085957 4.405502 12.173383 2.421823 10.193352 29 C 9.279186 4.948538 10.947200 2.421687 8.981271 30 C 10.207080 5.204263 12.116931 2.791911 10.039008 31 C 11.469135 6.617981 13.393703 4.229773 11.157530 32 H 4.770911 4.231465 4.836189 5.696898 5.925547 33 H 3.246723 3.812857 6.102525 4.686622 3.888052 34 H 2.643435 4.438092 5.189163 5.965888 4.134339 35 H 6.320227 4.867162 5.699917 4.857198 6.509444 36 H 5.985616 5.799194 4.306037 6.371840 6.460649 37 H 6.875938 4.680589 5.931931 5.329561 7.535631 38 H 3.771254 5.617803 5.061732 5.617852 3.252468 39 H 4.682566 7.215458 3.372762 7.353147 4.242913 40 H 4.579304 8.521335 2.162816 9.984912 5.828281 41 H 5.644300 9.387505 2.141177 9.781140 5.305517 42 H 1.081179 6.855923 4.881214 8.268839 3.151687 43 H 7.551171 1.079868 9.794253 2.942188 8.482603 44 H 3.134985 8.547342 5.754202 8.771442 1.080450 45 H 9.151604 2.727686 11.316323 2.161790 9.683147 46 H 7.457517 4.030268 8.801450 2.146222 7.224248 47 H 10.958522 5.069815 13.168228 3.406365 11.127686 48 H 9.611216 5.890882 11.099087 3.406490 9.089000 26 27 28 29 30 26 C 0.000000 27 C 2.416414 0.000000 28 C 1.385711 2.791320 0.000000 29 C 2.790477 1.386778 2.428162 0.000000 30 C 2.407527 2.408028 1.400185 1.399142 0.000000 31 C 3.721543 3.722676 2.455469 2.455475 1.437863 32 H 6.806826 6.149433 8.076187 7.528389 8.390621 33 H 5.783959 4.968358 6.883334 6.211722 7.066445 34 H 6.994592 6.435492 8.227043 7.756236 8.561848 35 H 6.180315 4.650442 7.119050 5.833702 6.969736 36 H 7.650691 6.339710 8.706318 7.574558 8.672312 37 H 6.464712 5.526093 7.556360 6.766765 7.687132 38 H 6.954311 5.263602 7.816404 6.352413 7.553805 39 H 8.743451 6.943921 9.629319 8.023016 9.308717 40 H 11.155551 10.228509 12.390950 11.560212 12.575591 41 H 11.162184 9.421646 12.093743 10.501096 11.792745 42 H 9.279345 8.599272 10.435389 9.834116 10.686615 43 H 2.916852 4.305153 4.248114 5.303599 5.278711 44 H 9.938404 8.449936 10.711308 9.341199 10.437310 45 H 1.084565 3.403864 2.134051 3.874919 3.386275 46 H 3.394092 1.083583 3.874817 2.149072 3.394973 47 H 2.149455 3.875395 1.084111 3.408715 2.156473 48 H 3.874654 2.150666 3.408609 1.084207 2.155031 31 32 33 34 35 31 C 0.000000 32 H 9.799544 0.000000 33 H 8.391868 3.331490 0.000000 34 H 9.940400 2.564411 1.782795 0.000000 35 H 8.217846 3.061711 4.263318 4.697298 0.000000 36 H 9.955996 2.504165 4.745615 4.523883 1.777708 37 H 8.999077 2.488957 4.907839 4.832402 1.774797 38 H 8.733891 4.038594 2.563256 3.505361 3.447166 39 H 10.465397 4.296633 4.512964 4.670546 3.443602 40 H 13.940400 4.520449 6.127611 4.696769 6.460497 41 H 12.942704 5.781678 6.577609 6.218332 5.488175 42 H 11.995458 4.679127 3.638111 2.535585 6.706024 43 H 6.620831 5.167920 4.627854 5.199764 5.929792 44 H 11.467630 6.865713 4.777423 5.186087 7.123719 45 H 4.587350 6.828779 5.986915 6.997123 6.638821 46 H 4.601625 5.586836 4.467747 5.937330 3.804968 47 H 2.673522 8.952801 7.777067 9.066408 8.135471 48 H 2.673042 8.063774 6.699404 8.297777 6.059669 36 37 38 39 40 36 H 0.000000 37 H 1.774223 0.000000 38 H 3.960233 4.799147 0.000000 39 H 3.086717 4.627238 2.395602 0.000000 40 H 4.984379 6.206069 5.990924 4.955611 0.000000 41 H 4.456917 6.227210 4.730967 2.502847 4.297049 42 H 6.206965 6.992333 4.582078 5.346703 4.208737 43 H 6.843917 5.658236 6.595643 8.270288 9.361720 44 H 7.147003 8.296706 3.770038 4.604880 6.603834 45 H 7.954091 6.668874 7.473632 9.247462 11.194552 46 H 5.518776 4.930612 4.345410 5.922081 9.466078 47 H 9.688665 8.464574 8.849747 10.688921 13.299023 48 H 7.826914 7.186987 6.446672 8.001771 11.900530 41 42 43 44 45 41 H 0.000000 42 H 6.128412 0.000000 43 H 10.429646 7.506465 0.000000 44 H 5.509669 4.167953 9.335638 0.000000 45 H 11.600604 9.299568 2.266635 10.381208 0.000000 46 H 8.399469 8.024201 4.774099 7.662115 4.294821 47 H 13.147020 11.261402 4.704506 11.655816 2.461885 48 H 10.445475 10.256379 6.323723 9.334792 4.959062 46 47 48 46 H 0.000000 47 H 4.958910 0.000000 48 H 2.485697 4.301026 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2894320 0.0617819 0.0598765 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3108.2962571280 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : TetraHydroFuran, Eps= 7.425700 Eps(inf)= 1.974025 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-44069.chk" B after Tr= -0.000428 -0.000143 0.000224 Rot= 1.000000 0.000005 0.000012 0.000010 Ang= 0.00 deg. ExpMin= 1.17D-01 ExpMax= 2.19D+04 ExpMxC= 3.30D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 1009 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 1009 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= 41314563. Iteration 1 A*A^-1 deviation from unit magnitude is 4.00D-15 for 741. Iteration 1 A*A^-1 deviation from orthogonality is 4.15D-15 for 1344 232. Iteration 1 A^-1*A deviation from unit magnitude is 4.00D-15 for 741. Iteration 1 A^-1*A deviation from orthogonality is 2.42D-15 for 1472 492. Error on total polarization charges = 0.00945 SCF Done: E(RM062X) = -1794.87981440 A.U. after 10 cycles NFock= 10 Conv=0.79D-08 -V/T= 2.0070 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000019649 -0.000012806 -0.000005918 2 9 -0.000000208 -0.000003012 -0.000000642 3 9 -0.000001929 0.000001112 -0.000000182 4 8 0.000001059 0.000003662 0.000000269 5 7 0.000005622 0.000006577 0.000011175 6 7 -0.000001516 -0.000004150 0.000004233 7 7 -0.000002479 -0.000000844 0.000003573 8 7 -0.000001376 -0.000000256 0.000003658 9 7 0.020416810 0.005866827 -0.009554429 10 6 0.000002942 -0.000003546 -0.000003178 11 6 0.000002666 -0.000001450 -0.000001634 12 6 0.000001709 -0.000006621 -0.000000997 13 6 -0.000001961 0.000009436 0.000004110 14 6 0.000002338 0.000000864 -0.000001151 15 6 -0.000013108 -0.000009305 0.000016444 16 6 0.000000150 0.000002264 0.000000717 17 6 0.000000752 -0.000004600 -0.000000234 18 6 -0.000005961 -0.000008805 0.000021912 19 6 -0.000000363 -0.000000584 -0.000000198 20 6 -0.000000944 0.000001874 0.000000616 21 6 -0.000001904 -0.000006156 -0.000000638 22 6 0.000004536 0.000011760 -0.000015852 23 6 0.000001371 0.000000854 0.000000381 24 6 0.000056450 0.000016542 -0.000028131 25 6 -0.000001243 -0.000000187 0.000004704 26 6 -0.000093565 -0.000023110 -0.000001568 27 6 -0.000059732 -0.000018012 0.000067856 28 6 0.000007050 0.000078999 -0.000239182 29 6 0.000211592 -0.000013506 0.000138529 30 6 -0.000510716 -0.000144665 0.000234033 31 6 -0.019979041 -0.005736378 0.009347998 32 1 -0.000007324 0.000001379 -0.000006582 33 1 -0.000000511 -0.000000311 -0.000000507 34 1 0.000004157 -0.000003488 0.000001299 35 1 -0.000001692 0.000002817 -0.000002920 36 1 -0.000000925 -0.000000858 -0.000002372 37 1 0.000002108 0.000001311 -0.000003887 38 1 -0.000003875 -0.000000930 -0.000000972 39 1 -0.000000319 0.000003441 0.000000994 40 1 0.000000163 -0.000001376 -0.000000229 41 1 -0.000000644 0.000003015 0.000000577 42 1 0.000001444 -0.000001877 0.000004010 43 1 0.000000085 -0.000002106 -0.000004711 44 1 -0.000000514 0.000001087 0.000005830 45 1 -0.000010228 -0.000007760 0.000003327 46 1 -0.000007799 -0.000001166 0.000005008 47 1 0.000005880 -0.000001187 0.000001098 48 1 0.000000643 0.000005230 -0.000006238 ------------------------------------------------------------------- Cartesian Forces: Max 0.020416810 RMS 0.002716329 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.023292188 RMS 0.001444994 Search for a local minimum. Step number 232 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 63 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Use linear search instead of GDIIS. Skip linear search -- no minimum in search direction. Steepest descent instead of Quadratic search. Steepest descent step scaled to max of 0.05000. Iteration 1 RMS(Cart)= 0.00313740 RMS(Int)= 0.00000013 Iteration 2 RMS(Cart)= 0.00000037 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29786 -0.00001 0.00000 -0.00002 -0.00002 3.29784 R2 3.24212 0.00002 0.00000 0.00005 0.00005 3.24216 R3 2.55464 -0.00000 0.00000 -0.00000 -0.00000 2.55464 R4 2.53213 0.00000 0.00000 0.00000 0.00000 2.53214 R5 2.65869 0.00000 0.00000 0.00000 0.00000 2.65869 R6 1.83934 -0.00000 0.00000 -0.00000 -0.00000 1.83934 R7 2.54914 -0.00000 0.00000 -0.00000 -0.00000 2.54914 R8 2.74124 0.00000 0.00000 0.00001 0.00001 2.74125 R9 2.53556 -0.00000 0.00000 -0.00000 -0.00000 2.53556 R10 2.44880 0.00001 0.00000 0.00003 0.00003 2.44883 R11 2.60880 0.00001 0.00000 0.00002 0.00002 2.60882 R12 2.49833 0.00000 0.00000 0.00000 0.00000 2.49833 R13 2.49886 0.00000 0.00000 0.00000 0.00000 2.49886 R14 2.56132 -0.00000 0.00000 -0.00000 -0.00000 2.56131 R15 2.17104 0.02329 0.00000 0.05000 0.05000 2.22104 R16 2.93984 0.00000 0.00000 0.00000 0.00000 2.93984 R17 2.92473 -0.00000 0.00000 -0.00000 -0.00000 2.92473 R18 2.89469 0.00000 0.00000 0.00000 0.00000 2.89469 R19 2.89268 -0.00000 0.00000 -0.00000 -0.00000 2.89268 R20 2.84856 0.00000 0.00000 0.00001 0.00001 2.84856 R21 2.06948 0.00000 0.00000 0.00000 0.00000 2.06948 R22 2.06506 -0.00000 0.00000 -0.00000 -0.00000 2.06506 R23 2.05967 -0.00000 0.00000 -0.00000 -0.00000 2.05967 R24 2.63333 0.00000 0.00000 0.00000 0.00000 2.63333 R25 2.63704 -0.00000 0.00000 -0.00000 -0.00000 2.63704 R26 2.06065 -0.00000 0.00000 -0.00000 -0.00000 2.06065 R27 2.06427 0.00000 0.00000 0.00000 0.00000 2.06427 R28 2.06364 0.00000 0.00000 0.00000 0.00000 2.06364 R29 2.61507 0.00000 0.00000 0.00000 0.00000 2.61507 R30 2.63055 0.00000 0.00000 0.00000 0.00000 2.63055 R31 2.04781 0.00000 0.00000 0.00000 0.00000 2.04781 R32 2.58574 -0.00001 0.00000 -0.00002 -0.00002 2.58573 R33 2.78745 0.00004 0.00000 0.00009 0.00009 2.78755 R34 2.62053 -0.00000 0.00000 -0.00000 -0.00000 2.62053 R35 2.04592 0.00000 0.00000 0.00000 0.00000 2.04592 R36 2.61807 -0.00000 0.00000 -0.00000 -0.00000 2.61807 R37 2.04693 0.00000 0.00000 0.00000 0.00000 2.04693 R38 2.04313 -0.00000 0.00000 -0.00000 -0.00000 2.04313 R39 2.04065 -0.00000 0.00000 -0.00001 -0.00001 2.04065 R40 2.64793 -0.00007 0.00000 -0.00015 -0.00015 2.64777 R41 2.64704 -0.00007 0.00000 -0.00015 -0.00015 2.64689 R42 2.04175 0.00000 0.00000 0.00000 0.00000 2.04175 R43 2.61862 0.00009 0.00000 0.00019 0.00019 2.61880 R44 2.04953 0.00001 0.00000 0.00002 0.00002 2.04955 R45 2.62063 0.00009 0.00000 0.00019 0.00019 2.62082 R46 2.04768 0.00000 0.00000 0.00001 0.00001 2.04768 R47 2.64597 -0.00017 0.00000 -0.00037 -0.00037 2.64560 R48 2.04867 0.00001 0.00000 0.00001 0.00001 2.04869 R49 2.64400 -0.00018 0.00000 -0.00038 -0.00038 2.64362 R50 2.04885 0.00001 0.00000 0.00001 0.00001 2.04887 R51 2.71717 0.00050 0.00000 0.00107 0.00107 2.71824 A1 1.56070 -0.00000 0.00000 -0.00001 -0.00001 1.56069 A2 1.87636 -0.00000 0.00000 -0.00000 -0.00000 1.87636 A3 2.09759 0.00000 0.00000 0.00000 0.00000 2.09759 A4 1.91305 -0.00000 0.00000 -0.00000 -0.00000 1.91305 A5 2.26401 -0.00000 0.00000 -0.00000 -0.00000 2.26401 A6 1.95073 0.00001 0.00000 0.00003 0.00003 1.95076 A7 1.79294 0.00000 0.00000 0.00000 0.00000 1.79294 A8 1.79177 -0.00000 0.00000 -0.00000 -0.00000 1.79177 A9 1.87143 0.00000 0.00000 0.00000 0.00000 1.87144 A10 1.90142 0.00000 0.00000 0.00000 0.00000 1.90142 A11 1.92966 -0.00000 0.00000 -0.00000 -0.00000 1.92966 A12 1.92137 -0.00000 0.00000 -0.00000 -0.00000 1.92136 A13 1.91063 0.00000 0.00000 0.00000 0.00000 1.91063 A14 1.92851 0.00000 0.00000 0.00000 0.00000 1.92851 A15 1.94037 -0.00000 0.00000 -0.00000 -0.00000 1.94037 A16 1.94838 0.00000 0.00000 0.00000 0.00000 1.94838 A17 1.85790 -0.00000 0.00000 -0.00000 -0.00000 1.85790 A18 1.92056 0.00000 0.00000 0.00000 0.00000 1.92056 A19 1.91219 -0.00000 0.00000 -0.00000 -0.00000 1.91219 A20 1.88232 -0.00000 0.00000 -0.00000 -0.00000 1.88232 A21 1.92777 0.00000 0.00000 0.00000 0.00000 1.92777 A22 1.89948 0.00000 0.00000 0.00000 0.00000 1.89948 A23 1.87788 -0.00000 0.00000 -0.00000 -0.00000 1.87788 A24 1.89334 -0.00000 0.00000 -0.00000 -0.00000 1.89334 A25 1.95316 -0.00000 0.00000 -0.00000 -0.00000 1.95316 A26 1.91161 -0.00000 0.00000 -0.00000 -0.00000 1.91161 A27 2.13272 0.00000 0.00000 0.00000 0.00000 2.13273 A28 2.11511 -0.00000 0.00000 -0.00000 -0.00000 2.11511 A29 2.03535 -0.00000 0.00000 -0.00000 -0.00000 2.03535 A30 1.91672 -0.00000 0.00000 -0.00000 -0.00000 1.91672 A31 1.92914 0.00000 0.00000 0.00000 0.00000 1.92915 A32 1.91892 -0.00000 0.00000 -0.00000 -0.00000 1.91892 A33 1.90343 -0.00000 0.00000 -0.00000 -0.00000 1.90343 A34 1.89927 0.00000 0.00000 0.00000 0.00000 1.89927 A35 1.89592 -0.00000 0.00000 -0.00000 -0.00000 1.89592 A36 1.98867 -0.00000 0.00000 -0.00001 -0.00001 1.98866 A37 2.11414 -0.00000 0.00000 -0.00000 -0.00000 2.11414 A38 2.18038 0.00000 0.00000 0.00001 0.00001 2.18038 A39 2.07459 0.00000 0.00000 0.00000 0.00000 2.07459 A40 2.04855 -0.00000 0.00000 -0.00000 -0.00000 2.04854 A41 2.16002 0.00000 0.00000 0.00000 0.00000 2.16002 A42 2.12733 0.00000 0.00000 0.00000 0.00000 2.12733 A43 2.06257 -0.00000 0.00000 -0.00000 -0.00000 2.06257 A44 2.09325 0.00000 0.00000 0.00000 0.00000 2.09325 A45 2.00324 -0.00002 0.00000 -0.00004 -0.00004 2.00320 A46 2.07570 0.00001 0.00000 0.00003 0.00003 2.07572 A47 2.20422 0.00001 0.00000 0.00001 0.00001 2.20424 A48 2.04233 0.00000 0.00000 0.00000 0.00000 2.04233 A49 2.11491 -0.00000 0.00000 -0.00000 -0.00000 2.11491 A50 2.12595 -0.00000 0.00000 -0.00000 -0.00000 2.12594 A51 2.06721 0.00000 0.00000 0.00000 0.00000 2.06721 A52 2.12494 0.00000 0.00000 0.00000 0.00000 2.12494 A53 2.09104 -0.00000 0.00000 -0.00000 -0.00000 2.09104 A54 1.92546 0.00000 0.00000 0.00000 0.00000 1.92546 A55 2.13947 -0.00000 0.00000 -0.00000 -0.00000 2.13947 A56 2.21823 -0.00000 0.00000 -0.00000 -0.00000 2.21823 A57 1.92141 0.00001 0.00000 0.00002 0.00002 1.92144 A58 2.10991 -0.00000 0.00000 -0.00001 -0.00001 2.10990 A59 2.25183 -0.00001 0.00000 -0.00002 -0.00002 2.25181 A60 2.06681 0.00000 0.00000 0.00000 0.00000 2.06681 A61 2.08225 0.00000 0.00000 0.00000 0.00000 2.08225 A62 2.13413 -0.00000 0.00000 -0.00000 -0.00000 2.13413 A63 2.11847 0.00002 0.00000 0.00004 0.00004 2.11851 A64 2.08474 0.00003 0.00000 0.00007 0.00007 2.08481 A65 2.07997 -0.00005 0.00000 -0.00011 -0.00011 2.07986 A66 2.00136 -0.00000 0.00000 -0.00000 -0.00000 2.00136 A67 2.12466 0.00000 0.00000 0.00000 0.00000 2.12466 A68 2.15715 -0.00000 0.00000 -0.00000 -0.00000 2.15715 A69 2.10631 -0.00001 0.00000 -0.00001 -0.00001 2.10629 A70 2.09969 -0.00001 0.00000 -0.00002 -0.00002 2.09967 A71 2.07712 0.00001 0.00000 0.00003 0.00003 2.07715 A72 2.10536 -0.00001 0.00000 -0.00001 -0.00001 2.10535 A73 2.07630 -0.00001 0.00000 -0.00001 -0.00001 2.07628 A74 2.10152 0.00001 0.00000 0.00003 0.00003 2.10155 A75 2.08704 0.00005 0.00000 0.00011 0.00011 2.08715 A76 2.10303 -0.00003 0.00000 -0.00005 -0.00005 2.10297 A77 2.09310 -0.00003 0.00000 -0.00006 -0.00006 2.09305 A78 2.08773 0.00005 0.00000 0.00011 0.00011 2.08784 A79 2.10331 -0.00003 0.00000 -0.00005 -0.00005 2.10325 A80 2.09215 -0.00003 0.00000 -0.00006 -0.00006 2.09209 A81 2.09994 -0.00004 0.00000 -0.00009 -0.00009 2.09986 A82 2.09098 0.00002 0.00000 0.00005 0.00005 2.09103 A83 2.09226 0.00002 0.00000 0.00004 0.00004 2.09230 A84 3.14138 0.00000 0.00000 0.00000 0.00000 3.14138 A85 3.14154 0.00000 0.00000 0.00000 0.00000 3.14154 D1 0.00633 0.00000 0.00000 0.00000 0.00000 0.00633 D2 -3.13701 0.00000 0.00000 0.00000 0.00000 -3.13700 D3 -0.00627 -0.00000 0.00000 -0.00000 -0.00000 -0.00627 D4 3.12699 -0.00000 0.00000 -0.00000 -0.00000 3.12699 D5 -2.89483 -0.00000 0.00000 -0.00000 -0.00000 -2.89483 D6 -0.81588 -0.00000 0.00000 -0.00001 -0.00001 -0.81589 D7 1.30659 -0.00000 0.00000 -0.00001 -0.00001 1.30659 D8 3.02908 -0.00000 0.00000 -0.00000 -0.00000 3.02907 D9 0.01431 0.00000 0.00000 0.00000 0.00000 0.01431 D10 -1.02096 0.00000 0.00000 0.00000 0.00000 -1.02096 D11 1.05578 0.00000 0.00000 0.00000 0.00000 1.05579 D12 3.12569 0.00000 0.00000 0.00000 0.00000 3.12570 D13 1.96510 -0.00000 0.00000 -0.00000 -0.00000 1.96510 D14 -2.24134 -0.00000 0.00000 -0.00000 -0.00000 -2.24134 D15 -0.17143 -0.00000 0.00000 -0.00000 -0.00000 -0.17143 D16 -0.02017 -0.00000 0.00000 -0.00000 -0.00000 -0.02017 D17 3.12804 0.00000 0.00000 0.00000 0.00000 3.12804 D18 -3.01913 0.00000 0.00000 0.00000 0.00000 -3.01913 D19 0.12908 0.00000 0.00000 0.00001 0.00001 0.12909 D20 -0.00444 -0.00000 0.00000 -0.00000 -0.00000 -0.00445 D21 3.13897 -0.00000 0.00000 -0.00000 -0.00000 3.13897 D22 -0.00060 -0.00000 0.00000 -0.00000 -0.00000 -0.00060 D23 -3.13511 0.00000 0.00000 0.00000 0.00000 -3.13511 D24 -0.00424 -0.00000 0.00000 -0.00000 -0.00000 -0.00424 D25 3.13204 -0.00000 0.00000 -0.00000 -0.00000 3.13204 D26 0.01621 0.00000 0.00000 0.00000 0.00000 0.01621 D27 -3.13237 -0.00000 0.00000 -0.00000 -0.00000 -3.13237 D28 -0.00733 -0.00000 0.00000 -0.00000 -0.00000 -0.00733 D29 3.13968 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0.00795 0.00000 0.00000 0.00000 0.00000 0.00795 D104 -3.12071 0.00000 0.00000 0.00000 0.00000 -3.12071 D105 3.13513 -0.00000 0.00000 -0.00000 -0.00000 3.13513 D106 -0.00376 -0.00000 0.00000 -0.00000 -0.00000 -0.00376 D107 -0.00636 -0.00000 0.00000 -0.00000 -0.00000 -0.00636 D108 3.13793 -0.00000 0.00000 -0.00000 -0.00000 3.13793 D109 -0.00425 -0.00000 0.00000 -0.00000 -0.00000 -0.00425 D110 -3.13943 0.00000 0.00000 0.00000 0.00000 -3.13943 D111 3.12458 -0.00000 0.00000 -0.00000 -0.00000 3.12458 D112 -0.01060 -0.00000 0.00000 -0.00000 -0.00000 -0.01060 D113 0.00110 -0.00000 0.00000 -0.00000 -0.00000 0.00110 D114 -3.13891 -0.00000 0.00000 -0.00000 -0.00000 -3.13891 D115 3.13995 -0.00000 0.00000 -0.00000 -0.00000 3.13995 D116 -0.00006 -0.00000 0.00000 -0.00000 -0.00000 -0.00006 D117 -0.00112 0.00000 0.00000 0.00000 0.00000 -0.00112 D118 -3.13966 0.00000 0.00000 0.00000 0.00000 -3.13965 D119 3.13409 -0.00000 0.00000 -0.00000 -0.00000 3.13409 D120 -0.00444 0.00000 0.00000 0.00000 0.00000 -0.00444 D121 0.00269 0.00000 0.00000 0.00000 0.00000 0.00269 D122 3.14122 -0.00000 0.00000 -0.00000 -0.00000 3.14122 D123 -3.14048 0.00000 0.00000 0.00000 0.00000 -3.14048 D124 -0.00194 -0.00000 0.00000 -0.00000 -0.00000 -0.00194 Item Value Threshold Converged? Maximum Force 0.023292 0.000002 NO RMS Force 0.001445 0.000001 NO Maximum Displacement 0.044400 0.000006 NO RMS Displacement 0.003137 0.000004 NO Predicted change in Energy=-7.323558D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.753987 -1.552536 2.612850 2 9 0 -3.555394 -0.921414 1.741574 3 9 0 -6.939926 -0.985322 -1.488712 4 8 0 -0.784316 0.305745 -1.223391 5 7 0 -2.201243 2.003560 0.785577 6 7 0 1.568073 -1.039064 0.239281 7 7 0 -1.992129 2.742795 -0.323234 8 7 0 -3.826543 3.466211 0.768713 9 7 0 8.709531 0.786066 -1.737907 10 6 0 -1.506669 -0.180333 -0.118243 11 6 0 -0.868176 -1.539641 0.287716 12 6 0 -1.385789 0.832425 1.045839 13 6 0 -2.976789 -0.397463 -0.489763 14 6 0 -0.781174 -2.489209 -0.909750 15 6 0 0.497136 -1.351973 0.898406 16 6 0 -3.934978 -0.762525 0.453867 17 6 0 -3.421293 -0.238756 -1.802980 18 6 0 2.667004 -0.933658 1.068196 19 6 0 -5.270619 -0.966103 0.154505 20 6 0 -4.753269 -0.434116 -2.157118 21 6 0 -3.304005 2.437552 1.414779 22 6 0 2.412677 -1.174301 2.390948 23 6 0 -5.653167 -0.794486 -1.167315 24 6 0 3.971805 -0.574749 0.481150 25 6 0 -2.990527 3.608731 -0.288569 26 6 0 5.155095 -0.658090 1.226854 27 6 0 4.032489 -0.141070 -0.849312 28 6 0 6.371989 -0.308170 0.663652 29 6 0 5.245199 0.209801 -1.423465 30 6 0 6.418375 0.128072 -0.665826 31 6 0 7.679210 0.490192 -1.255951 32 1 0 -1.521315 -1.972929 1.052546 33 1 0 -0.340930 1.141505 1.128979 34 1 0 -1.715720 0.405019 1.992632 35 1 0 -0.120040 -2.068456 -1.668001 36 1 0 -1.769998 -2.646780 -1.346397 37 1 0 -0.382570 -3.454746 -0.591346 38 1 0 -1.022516 1.242258 -1.339945 39 1 0 -2.695508 0.036597 -2.559106 40 1 0 -5.980896 -1.245096 0.922498 41 1 0 -5.095585 -0.311915 -3.177505 42 1 0 -3.672551 1.983065 2.323935 43 1 0 3.091341 -1.143410 3.230334 44 1 0 -3.111954 4.366805 -1.048801 45 1 0 5.131946 -1.009995 2.252488 46 1 0 3.115802 -0.081141 -1.423990 47 1 0 7.285928 -0.375744 1.242841 48 1 0 5.289601 0.547610 -2.452753 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.441644 0.000000 3 F 8.737325 4.679090 0.000000 4 O 4.531703 4.239788 6.295139 0.000000 5 N 4.971733 3.362012 6.046563 2.987677 0.000000 6 N 2.561292 5.340472 8.681872 3.079230 4.874807 7 N 5.883163 4.487054 6.303799 2.865014 1.348948 8 N 7.040591 4.502358 5.882625 4.817901 2.186603 9 N 9.364231 12.862762 15.751362 9.519904 11.264780 10 C 3.801628 2.864505 5.660961 1.406918 2.463475 11 C 2.835106 3.117218 6.350521 2.386614 3.818273 12 C 3.566819 2.875271 6.369976 2.405945 1.450607 13 C 4.987895 2.363931 4.129156 2.416537 2.827167 14 C 3.955096 4.145334 6.366090 2.812498 5.007564 15 C 1.745141 4.161647 7.819377 2.981974 4.307387 16 C 5.222233 1.351857 3.585103 3.725730 3.281325 17 C 6.217599 3.612183 3.610666 2.754278 3.635537 18 C 2.535468 6.258740 9.941507 4.324246 5.692711 19 C 6.533241 2.337259 2.342460 4.862418 4.317200 20 C 7.371114 4.107574 2.352034 4.143890 4.595058 21 C 5.815795 3.384175 5.776353 4.225325 1.341762 22 C 1.715678 6.008619 10.127125 5.047252 5.827888 23 C 7.477694 3.588648 1.339949 4.991929 4.853723 24 C 3.981779 7.639867 11.095711 5.128491 6.696781 25 C 7.005591 4.996276 6.176036 4.080561 2.086465 26 C 4.700081 8.729656 12.400440 6.496867 7.835484 27 C 4.972663 8.055904 11.023406 4.851926 6.792034 28 C 6.075341 10.004545 13.501788 7.426340 8.880275 29 C 6.290362 9.420592 12.243768 6.033597 7.971634 30 C 6.757178 10.313732 13.429855 7.226425 8.939902 31 C 8.191402 11.712989 14.695253 8.465598 10.202033 32 H 2.790748 2.391218 6.065864 3.303848 4.043023 33 H 3.264747 3.868292 7.410968 2.535494 2.078901 34 H 3.211876 2.281854 6.430018 3.349653 2.061079 35 H 4.399520 4.974189 6.907689 2.505149 5.189679 36 H 4.821152 3.962334 5.432205 3.115141 5.133902 37 H 3.895772 4.682638 7.064152 3.834341 5.915792 38 H 5.156688 4.537918 6.324554 0.973335 2.546924 39 H 6.416657 4.489213 4.495014 2.347174 3.911540 40 H 6.950572 2.580448 2.607902 5.832185 4.985808 41 H 8.323752 5.190473 2.589806 4.773584 5.426293 42 H 5.672582 2.964603 5.832953 4.872251 2.128781 43 H 2.451917 6.815041 11.086961 6.079181 6.625082 44 H 7.961896 5.995673 6.594859 4.684078 3.127182 45 H 4.426142 8.702802 12.638326 6.986778 8.062816 46 H 4.902984 7.431804 10.096504 3.924391 6.123654 47 H 6.777021 10.866497 14.498548 8.466143 9.791660 48 H 7.116371 9.898704 12.362871 6.201798 8.289712 6 7 8 9 10 6 N 0.000000 7 N 5.224358 0.000000 8 N 7.048382 2.254053 0.000000 9 N 7.631566 10.970670 13.062138 0.000000 10 C 3.212364 2.970247 4.412005 10.388839 0.000000 11 C 2.487616 4.469428 5.834539 10.062034 1.555698 12 C 3.588636 2.427246 3.601515 10.472195 1.547700 13 C 4.647465 3.295225 4.151364 11.812226 1.531805 14 C 2.990343 5.402247 6.896270 10.074063 2.546318 15 C 1.295864 4.945297 6.475022 8.886214 2.534077 16 C 5.514172 4.082379 4.241827 12.926160 2.561824 17 C 5.450238 3.622403 4.528202 12.174209 2.550987 18 C 1.380529 6.095892 7.849502 6.880683 4.403940 19 C 6.839606 4.973194 4.701917 14.216044 3.854756 20 C 6.787345 4.591273 4.963050 13.524480 3.842113 21 C 6.099655 2.198836 1.322342 12.529640 3.526172 22 C 2.315451 6.489433 7.943164 7.780801 4.758706 23 C 7.361021 5.160235 5.023774 14.460664 4.321016 24 C 2.460084 6.871800 8.787848 5.405745 5.525261 25 C 6.531575 1.322062 1.355389 12.122680 4.072819 26 C 3.739942 8.065457 9.893915 4.848651 6.812975 27 C 2.839855 6.699959 8.797435 4.850145 5.587331 28 C 4.877695 8.957723 10.875065 3.525470 7.918394 29 C 4.224411 7.746321 9.884652 3.525982 6.887927 30 C 5.070193 8.814234 10.870116 2.613754 7.949924 31 C 6.474592 9.973915 12.055634 1.175323 9.280321 32 H 3.328336 4.934824 5.914295 10.957595 2.141113 33 H 3.031623 2.720204 4.205181 9.500327 2.159111 34 H 3.992858 3.302247 3.914645 11.079168 2.200485 35 H 2.747198 5.334909 7.092833 9.279790 2.808825 36 H 4.030117 5.490330 6.787616 11.034411 2.767863 37 H 3.214104 6.408750 7.849227 10.097791 3.494168 38 H 3.795990 2.055592 4.153910 9.750858 1.936679 39 H 5.212114 3.580136 4.910792 11.459100 2.723639 40 H 7.582622 5.776277 5.182789 15.066917 4.715460 41 H 7.523796 5.206684 5.608685 13.923334 4.717702 42 H 6.398687 3.226222 2.154565 13.086150 3.916065 43 H 3.358218 7.319297 8.669792 7.744053 5.769071 44 H 7.265344 2.101872 2.150596 12.371097 4.911145 45 H 4.093292 8.454006 10.123859 5.652274 7.097881 46 H 2.465675 5.939465 8.098630 5.669250 4.804379 47 H 5.843030 9.912630 11.767431 3.501615 8.899467 48 H 4.859460 7.897929 10.099512 3.501969 7.222819 11 12 13 14 15 11 C 0.000000 12 C 2.543496 0.000000 13 C 2.520971 2.530214 0.000000 14 C 1.530742 3.901684 3.061456 0.000000 15 C 1.507395 2.887687 3.860862 2.489339 0.000000 16 C 3.168089 3.064745 1.393497 3.845435 4.493183 17 C 3.547071 3.661486 1.395461 3.582265 4.887824 18 C 3.670676 4.420936 5.879383 4.268717 2.216336 19 C 4.441643 4.372766 2.449507 4.858766 5.828317 20 C 4.721583 4.816948 2.436657 4.642938 6.143732 21 C 4.798083 2.528260 3.430985 6.003422 5.392198 22 C 3.914212 4.501622 6.160221 4.777475 2.434861 23 C 5.056531 5.074978 2.789211 5.164759 6.511852 24 C 4.939013 5.568018 7.018337 5.309478 3.584899 25 C 5.598412 3.473285 4.011267 6.515518 6.179101 26 C 6.159457 6.711003 8.315181 6.569426 4.720798 27 C 5.221623 5.822115 7.023175 5.356189 4.125473 28 C 7.353764 7.850487 9.420085 7.642007 5.971477 29 C 6.584986 7.103177 8.297088 6.623121 5.511291 30 C 7.535539 8.020654 9.411498 7.664409 6.300669 31 C 8.919694 9.358930 10.720322 8.976345 7.721206 32 H 1.095123 2.808633 2.641821 2.159852 2.117425 33 H 2.859066 1.092782 3.454924 4.187160 2.640634 34 H 2.721539 1.089930 2.897682 4.204016 3.030030 35 H 2.159671 4.169191 3.513044 1.090447 2.735086 36 H 2.170107 4.239726 2.692507 1.092365 3.443190 37 H 2.162450 4.697516 4.010895 1.092030 2.723031 38 H 3.226773 2.447835 2.688992 3.763929 3.748279 39 H 3.732032 3.917185 2.133004 3.572778 4.906678 40 H 5.160388 5.044434 3.426020 5.651730 6.478958 41 H 5.602326 5.736614 3.423532 5.338302 6.998092 42 H 4.941677 2.861256 3.750719 6.230410 5.526382 43 H 4.949119 5.359163 7.156659 5.826477 3.494465 44 H 6.458090 4.456345 4.798859 7.242706 7.037156 45 H 6.335797 6.879781 8.581767 6.866790 4.840657 46 H 4.574849 5.215264 6.171913 4.609735 3.723701 47 H 8.291944 8.757692 10.407966 8.612695 6.867268 48 H 7.055849 7.542022 8.548666 6.961137 6.148691 16 17 18 19 20 16 C 0.000000 17 C 2.373092 0.000000 18 C 6.632711 6.767119 0.000000 19 C 1.383834 2.789407 7.990103 0.000000 20 C 2.755848 1.392027 8.106334 2.427811 0.000000 21 C 3.400290 4.186927 6.865720 4.128042 4.806797 22 C 6.649403 7.245652 1.368307 8.004877 8.519598 23 C 2.362504 2.386246 8.616387 1.386724 1.385422 24 C 7.909059 7.745194 1.475108 9.256470 9.116312 25 C 4.533330 4.157181 7.381177 5.130716 4.789921 26 C 9.123477 9.105501 2.508327 10.485242 10.472684 27 C 8.097222 7.515177 2.483864 9.393409 8.887394 28 C 10.319110 10.099379 3.779128 11.672293 11.477978 29 C 9.420480 8.686387 3.763371 10.698372 10.046006 30 C 10.451737 9.911950 4.266953 11.768719 11.284753 31 C 11.806021 11.137853 5.705367 13.107564 12.499319 32 H 2.765731 3.843345 4.315361 3.984653 4.807850 33 H 4.122898 4.471033 3.654814 5.449169 5.722739 34 H 2.942119 4.210712 4.674923 4.230366 5.210689 35 H 4.556482 3.776809 4.067205 5.573613 4.937318 36 H 3.387995 2.955304 5.334045 4.163139 3.801718 37 H 4.578224 4.587427 4.290672 5.535581 5.538850 38 H 3.964764 2.856909 4.913890 5.015637 4.170913 39 H 3.354533 1.083655 6.546392 3.873021 2.148847 40 H 2.153664 3.872017 8.654732 1.082655 3.413033 41 H 3.838870 2.167470 8.869630 3.400131 1.083191 42 H 3.332310 4.693724 7.090424 3.994726 5.204859 43 H 7.564589 8.280522 2.213345 8.911483 9.542832 44 H 5.407903 4.677143 8.122373 5.877729 5.193373 45 H 9.246913 9.497343 2.735747 10.612107 10.839453 46 H 7.328310 6.549968 2.671928 8.579444 7.911027 47 H 11.255257 11.132851 4.655774 12.617443 12.510212 48 H 9.760008 8.770418 4.633492 10.982138 10.095069 21 22 23 24 25 21 C 0.000000 22 C 6.832191 0.000000 23 C 4.757294 8.824020 0.000000 24 C 7.929882 2.537257 9.767589 0.000000 25 C 2.090772 7.697521 5.220169 8.158924 0.000000 26 C 9.009699 3.023648 11.071096 1.401141 9.319519 27 C 8.099354 3.767047 9.712878 1.400675 7.981115 28 C 10.086032 4.405666 12.173468 2.421829 10.193408 29 C 9.279407 4.948603 10.947538 2.421696 8.981531 30 C 10.207217 5.204389 12.117125 2.791992 10.039161 31 C 11.469787 6.618669 13.394421 4.230422 11.158154 32 H 4.770905 4.231479 4.836188 5.696996 5.925547 33 H 3.246726 3.812857 6.102531 4.686672 3.888060 34 H 2.643435 4.438081 5.189178 5.965942 4.134342 35 H 6.320227 4.867158 5.699927 4.857283 6.509454 36 H 5.985625 5.799199 4.306049 6.371933 6.460659 37 H 6.875936 4.680589 5.931940 5.329653 7.535638 38 H 3.771263 5.617817 5.061724 5.617931 3.252484 39 H 4.682586 7.215460 3.372763 7.353227 4.242937 40 H 4.579299 8.521350 2.162816 9.985008 5.828261 41 H 5.644325 9.387511 2.141176 9.781226 5.305533 42 H 1.081179 6.855906 4.881235 8.268884 3.151686 43 H 7.551157 1.079865 9.794258 2.942211 8.482609 44 H 3.134985 8.547355 5.754193 8.771507 1.080450 45 H 9.151644 2.727745 11.316367 2.161714 9.683191 46 H 7.457637 4.030278 8.801679 2.146147 7.224375 47 H 10.958598 5.069953 13.168310 3.406346 11.127749 48 H 9.611438 5.890934 11.099447 3.406474 9.089261 26 27 28 29 30 26 C 0.000000 27 C 2.416200 0.000000 28 C 1.385811 2.791101 0.000000 29 C 2.790259 1.386877 2.427757 0.000000 30 C 2.407523 2.408020 1.399989 1.398942 0.000000 31 C 3.722100 3.723227 2.455826 2.455827 1.438431 32 H 6.806881 6.149594 8.076318 7.528655 8.390810 33 H 5.783979 4.968443 6.883413 6.211915 7.066582 34 H 6.994620 6.435586 8.227142 7.756431 8.561986 35 H 6.180321 4.650652 7.119105 5.834042 6.969933 36 H 7.650713 6.339915 8.706397 7.574892 8.672510 37 H 6.464740 5.526277 7.556456 6.767061 7.687326 38 H 6.954327 5.263781 7.816453 6.352732 7.553987 39 H 8.743457 6.944127 9.629358 8.023373 9.308907 40 H 11.155603 10.228688 12.391069 11.560513 12.575781 41 H 11.162197 9.421857 12.093790 10.501460 11.792939 42 H 9.279365 8.599366 10.435473 9.834315 10.686743 43 H 2.916941 4.305108 4.248309 5.303596 5.278814 44 H 9.938424 8.450077 10.711352 9.341470 10.437466 45 H 1.084573 3.403675 2.134166 3.874708 3.386245 46 H 3.393900 1.083587 3.874603 2.149181 3.394933 47 H 2.149518 3.875184 1.084118 3.408317 2.156267 48 H 3.874443 2.150728 3.408211 1.084214 2.154821 31 32 33 34 35 31 C 0.000000 32 H 9.800295 0.000000 33 H 8.392541 3.331493 0.000000 34 H 9.941089 2.564409 1.782794 0.000000 35 H 8.218562 3.061710 4.263301 4.697287 0.000000 36 H 9.956721 2.504166 4.745611 4.523886 1.777708 37 H 8.999807 2.488957 4.907828 4.832393 1.774797 38 H 8.734569 4.038594 2.563259 3.505363 3.447160 39 H 10.466075 4.296622 4.512962 4.670550 3.443596 40 H 13.941139 4.520455 6.127618 4.696785 6.460513 41 H 12.943381 5.781670 6.577611 6.218344 5.488177 42 H 11.996113 4.679117 3.638110 2.535583 6.706020 43 H 6.621476 5.167926 4.627852 5.199748 5.929786 44 H 11.468228 6.865713 4.777432 5.186090 7.123731 45 H 4.587838 6.828835 5.986953 6.997165 6.638820 46 H 4.602103 5.587034 4.467831 5.937446 3.805212 47 H 2.673664 8.952918 7.777145 9.066502 8.135518 48 H 2.673175 8.064044 6.699581 8.297970 6.060021 36 37 38 39 40 36 H 0.000000 37 H 1.774223 0.000000 38 H 3.960226 4.799144 0.000000 39 H 3.086705 4.627228 2.395594 0.000000 40 H 4.984402 6.206088 5.990918 4.955610 0.000000 41 H 4.456914 6.227208 4.730958 2.502848 4.297048 42 H 6.206973 6.992327 4.582084 5.346722 4.208742 43 H 6.843917 5.658230 6.595657 8.270287 9.361727 44 H 7.147013 8.296714 3.770054 4.604905 6.603808 45 H 7.954110 6.668890 7.473662 9.247477 11.194615 46 H 5.519018 4.930833 4.345588 5.922303 9.466293 47 H 9.688734 8.464654 8.849801 10.688961 13.299136 48 H 7.827265 7.187295 6.446992 8.002150 11.900849 41 42 43 44 45 41 H 0.000000 42 H 6.128442 0.000000 43 H 10.429647 7.506441 0.000000 44 H 5.509682 4.167953 9.335648 0.000000 45 H 11.600626 9.299607 2.266727 10.381251 0.000000 46 H 8.399699 8.024315 4.774070 7.662241 4.294659 47 H 13.147068 11.261484 4.704678 11.655872 2.461971 48 H 10.445867 10.256580 6.323715 9.335065 4.958859 46 47 48 46 H 0.000000 47 H 4.958703 0.000000 48 H 2.485776 4.300619 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2892863 0.0617347 0.0598289 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3107.4201074573 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : TetraHydroFuran, Eps= 7.425700 Eps(inf)= 1.974025 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-44069.chk" B after Tr= 0.000428 0.000145 -0.000221 Rot= 1.000000 -0.000005 -0.000012 -0.000010 Ang= -0.00 deg. ExpMin= 1.17D-01 ExpMax= 2.19D+04 ExpMxC= 3.30D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 1009 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 1009 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= 41359107. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 241. Iteration 1 A*A^-1 deviation from orthogonality is 2.22D-15 for 3607 846. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 241. Iteration 1 A^-1*A deviation from orthogonality is 2.32D-15 for 1472 492. Error on total polarization charges = 0.00946 SCF Done: E(RM062X) = -1794.87932468 A.U. after 10 cycles NFock= 10 Conv=0.84D-08 -V/T= 2.0070 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000038731 0.000000635 0.000002595 2 9 0.000002059 -0.000003185 -0.000000172 3 9 0.000002771 0.000001691 0.000001067 4 8 0.000004400 -0.000002089 0.000005166 5 7 0.000007973 0.000003543 0.000012144 6 7 0.000003308 0.000006702 -0.000011961 7 7 -0.000000391 -0.000001271 0.000000676 8 7 0.000000856 -0.000004139 0.000005925 9 7 -0.035992209 -0.010332478 0.016837401 10 6 0.000001346 0.000003407 -0.000005249 11 6 -0.000001079 -0.000002156 -0.000004010 12 6 -0.000001596 -0.000002858 -0.000002153 13 6 -0.000002866 0.000005947 0.000005747 14 6 0.000007068 -0.000002641 -0.000001722 15 6 0.000019129 0.000000720 -0.000017926 16 6 -0.000001890 0.000002358 0.000000098 17 6 0.000001051 -0.000004406 -0.000001720 18 6 0.000013639 0.000001239 -0.000043750 19 6 0.000000844 -0.000000370 0.000000363 20 6 0.000000614 0.000002475 0.000000253 21 6 -0.000005896 -0.000003856 0.000001014 22 6 -0.000012124 -0.000002000 0.000027512 23 6 -0.000002656 0.000000259 -0.000000208 24 6 -0.000100259 -0.000023314 0.000046843 25 6 0.000000189 -0.000000827 0.000003975 26 6 0.000168559 0.000017854 -0.000007666 27 6 0.000101767 0.000057954 -0.000114474 28 6 -0.000012421 -0.000137289 0.000418298 29 6 -0.000373756 0.000029232 -0.000246169 30 6 0.000899901 0.000257697 -0.000414935 31 6 0.035218737 0.010115531 -0.016477329 32 1 -0.000005867 0.000001545 -0.000005995 33 1 0.000000088 0.000002085 -0.000000613 34 1 0.000002529 -0.000003225 0.000002103 35 1 -0.000002150 0.000003150 -0.000003579 36 1 0.000000537 0.000000994 0.000000353 37 1 0.000001589 0.000001154 -0.000004642 38 1 -0.000004683 0.000002030 -0.000001290 39 1 -0.000000982 0.000003299 0.000000447 40 1 0.000000336 -0.000001334 -0.000000162 41 1 -0.000000298 0.000003091 0.000000753 42 1 0.000001072 -0.000001726 0.000004229 43 1 0.000001737 -0.000003765 0.000003301 44 1 -0.000000379 0.000000944 0.000005799 45 1 0.000019655 0.000002145 -0.000013143 46 1 0.000013123 0.000005899 -0.000010899 47 1 -0.000009520 -0.000000922 -0.000006803 48 1 -0.000002585 0.000000268 0.000010513 ------------------------------------------------------------------- Cartesian Forces: Max 0.035992209 RMS 0.004788153 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.041057820 RMS 0.002547132 Search for a local minimum. Step number 233 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 63 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Use linear search instead of GDIIS. Skip linear search -- no minimum in search direction. Steepest descent instead of Quadratic search. Steepest descent step scaled to max of 0.05000. Iteration 1 RMS(Cart)= 0.00313862 RMS(Int)= 0.00000014 Iteration 2 RMS(Cart)= 0.00000028 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29784 0.00002 0.00000 0.00002 0.00002 3.29786 R2 3.24216 -0.00004 0.00000 -0.00005 -0.00005 3.24212 R3 2.55464 0.00000 0.00000 0.00000 0.00000 2.55464 R4 2.53214 -0.00000 0.00000 -0.00000 -0.00000 2.53213 R5 2.65869 -0.00000 0.00000 -0.00000 -0.00000 2.65869 R6 1.83934 0.00000 0.00000 0.00000 0.00000 1.83934 R7 2.54914 0.00000 0.00000 0.00000 0.00000 2.54914 R8 2.74125 -0.00000 0.00000 -0.00001 -0.00001 2.74124 R9 2.53556 0.00000 0.00000 0.00000 0.00000 2.53556 R10 2.44883 -0.00002 0.00000 -0.00003 -0.00003 2.44880 R11 2.60882 -0.00002 0.00000 -0.00002 -0.00002 2.60880 R12 2.49833 -0.00000 0.00000 -0.00000 -0.00000 2.49833 R13 2.49886 -0.00000 0.00000 -0.00000 -0.00000 2.49886 R14 2.56131 0.00000 0.00000 0.00000 0.00000 2.56132 R15 2.22104 -0.04106 0.00000 -0.05000 -0.05000 2.17104 R16 2.93984 -0.00000 0.00000 -0.00000 -0.00000 2.93984 R17 2.92473 0.00000 0.00000 0.00000 0.00000 2.92473 R18 2.89469 -0.00000 0.00000 -0.00000 -0.00000 2.89469 R19 2.89268 0.00000 0.00000 0.00000 0.00000 2.89268 R20 2.84856 -0.00000 0.00000 -0.00001 -0.00001 2.84856 R21 2.06948 -0.00000 0.00000 -0.00000 -0.00000 2.06948 R22 2.06506 0.00000 0.00000 0.00000 0.00000 2.06506 R23 2.05967 0.00000 0.00000 0.00000 0.00000 2.05967 R24 2.63333 -0.00000 0.00000 -0.00000 -0.00000 2.63333 R25 2.63704 0.00000 0.00000 0.00000 0.00000 2.63704 R26 2.06065 0.00000 0.00000 0.00000 0.00000 2.06065 R27 2.06427 -0.00000 0.00000 -0.00000 -0.00000 2.06427 R28 2.06364 -0.00000 0.00000 -0.00000 -0.00000 2.06364 R29 2.61507 -0.00000 0.00000 -0.00000 -0.00000 2.61507 R30 2.63055 -0.00000 0.00000 -0.00000 -0.00000 2.63055 R31 2.04781 -0.00000 0.00000 -0.00000 -0.00000 2.04781 R32 2.58573 0.00001 0.00000 0.00002 0.00002 2.58574 R33 2.78755 -0.00008 0.00000 -0.00010 -0.00010 2.78745 R34 2.62053 0.00000 0.00000 0.00000 0.00000 2.62053 R35 2.04592 -0.00000 0.00000 -0.00000 -0.00000 2.04592 R36 2.61807 0.00000 0.00000 0.00000 0.00000 2.61807 R37 2.04693 -0.00000 0.00000 -0.00000 -0.00000 2.04693 R38 2.04313 0.00000 0.00000 0.00000 0.00000 2.04313 R39 2.04065 0.00000 0.00000 0.00001 0.00001 2.04065 R40 2.64777 0.00013 0.00000 0.00015 0.00015 2.64793 R41 2.64689 0.00012 0.00000 0.00015 0.00015 2.64704 R42 2.04175 -0.00000 0.00000 -0.00000 -0.00000 2.04175 R43 2.61880 -0.00016 0.00000 -0.00019 -0.00019 2.61862 R44 2.04955 -0.00001 0.00000 -0.00002 -0.00002 2.04953 R45 2.62082 -0.00015 0.00000 -0.00019 -0.00019 2.62063 R46 2.04768 -0.00001 0.00000 -0.00001 -0.00001 2.04768 R47 2.64560 0.00030 0.00000 0.00037 0.00037 2.64597 R48 2.04869 -0.00001 0.00000 -0.00001 -0.00001 2.04867 R49 2.64362 0.00031 0.00000 0.00038 0.00038 2.64400 R50 2.04887 -0.00001 0.00000 -0.00001 -0.00001 2.04885 R51 2.71824 -0.00088 0.00000 -0.00107 -0.00107 2.71717 A1 1.56069 0.00000 0.00000 0.00001 0.00001 1.56070 A2 1.87636 -0.00000 0.00000 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Maximum Force 0.041058 0.000002 NO RMS Force 0.002547 0.000001 NO Maximum Displacement 0.044420 0.000006 NO RMS Displacement 0.003139 0.000004 NO Predicted change in Energy=-1.965321D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.754775 -1.552379 2.612548 2 9 0 -3.554672 -0.921414 1.741562 3 9 0 -6.939433 -0.985473 -1.488479 4 8 0 -0.783862 0.305865 -1.223591 5 7 0 -2.200728 2.003611 0.785473 6 7 0 1.568660 -1.038841 0.238919 7 7 0 -1.991720 2.742851 -0.323356 8 7 0 -3.826094 3.466186 0.768713 9 7 0 8.686025 0.779839 -1.727642 10 6 0 -1.506119 -0.180246 -0.118397 11 6 0 -0.867542 -1.539530 0.287510 12 6 0 -1.385204 0.832515 1.045679 13 6 0 -2.976255 -0.397439 -0.489816 14 6 0 -0.780573 -2.489086 -0.909967 15 6 0 0.497799 -1.351805 0.898111 16 6 0 -3.934359 -0.762543 0.453883 17 6 0 -3.420857 -0.238753 -1.803002 18 6 0 2.667617 -0.933401 1.067776 19 6 0 -5.270011 -0.966180 0.154618 20 6 0 -4.752850 -0.434172 -2.157044 21 6 0 -3.303467 2.437554 1.414748 22 6 0 2.413410 -1.174071 2.390555 23 6 0 -5.652661 -0.794581 -1.167175 24 6 0 3.972313 -0.574433 0.480660 25 6 0 -2.990155 3.608741 -0.288626 26 6 0 5.155699 -0.657760 1.226366 27 6 0 4.032788 -0.140709 -0.849878 28 6 0 6.372484 -0.307813 0.663189 29 6 0 5.245301 0.210230 -1.424168 30 6 0 6.418681 0.128512 -0.666473 31 6 0 7.678950 0.490565 -1.256463 32 1 0 -1.520612 -1.972851 1.052379 33 1 0 -0.340353 1.141643 1.128747 34 1 0 -1.715051 0.405094 1.992495 35 1 0 -0.119508 -2.068299 -1.668258 36 1 0 -1.769418 -2.646698 -1.346549 37 1 0 -0.381904 -3.454608 -0.591596 38 1 0 -1.022112 1.242370 -1.340128 39 1 0 -2.695139 0.036631 -2.559180 40 1 0 -5.980221 -1.245203 0.922662 41 1 0 -5.095244 -0.311988 -3.177407 42 1 0 -3.671933 1.983054 2.323930 43 1 0 3.092134 -1.143158 3.229896 44 1 0 -3.111667 4.366807 -1.048852 45 1 0 5.132614 -1.009689 2.251984 46 1 0 3.116029 -0.080829 -1.424439 47 1 0 7.286462 -0.375358 1.242307 48 1 0 5.289582 0.548059 -2.453447 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.441629 0.000000 3 F 8.737314 4.679089 0.000000 4 O 4.531715 4.239780 6.295139 0.000000 5 N 4.971747 3.361999 6.046554 2.987673 0.000000 6 N 2.561298 5.340436 8.681843 3.079209 4.874784 7 N 5.883177 4.487041 6.303791 2.865003 1.348948 8 N 7.040602 4.502348 5.882608 4.817892 2.186600 9 N 9.337088 12.836054 15.726680 9.495129 11.239873 10 C 3.801639 2.864497 5.660955 1.406917 2.463471 11 C 2.835115 3.117211 6.350510 2.386611 3.818271 12 C 3.566835 2.875258 6.369969 2.405943 1.450604 13 C 4.987899 2.363930 4.129152 2.416537 2.827162 14 C 3.955101 4.145338 6.366089 2.812495 5.007563 15 C 1.745154 4.161630 7.819363 2.981970 4.307383 16 C 5.222227 1.351857 3.585100 3.725728 3.281316 17 C 6.217605 3.612183 3.610663 2.754283 3.635535 18 C 2.535432 6.258674 9.941456 4.324216 5.692672 19 C 6.533230 2.337260 2.342458 4.862417 4.317191 20 C 7.371115 4.107574 2.352033 4.143894 4.595054 21 C 5.815808 3.384165 5.776339 4.225322 1.341763 22 C 1.715654 6.008580 10.127100 5.047258 5.827883 23 C 7.477687 3.588648 1.339947 4.991931 4.853716 24 C 3.981692 7.639749 11.095614 5.128410 6.696689 25 C 7.005604 4.996263 6.176022 4.080549 2.086463 26 C 4.699997 8.729576 12.400403 6.496864 7.835451 27 C 4.972583 8.055719 11.023206 4.851722 6.791848 28 C 6.075162 10.004390 13.501705 7.426293 8.880180 29 C 6.290206 9.420297 12.243430 6.033256 7.971328 30 C 6.757012 10.313522 13.429663 7.226233 8.939706 31 C 8.190669 11.712220 14.694545 8.464891 10.201316 32 H 2.790754 2.391212 6.065847 3.303845 4.043025 33 H 3.264771 3.868280 7.410961 2.535492 2.078898 34 H 3.211885 2.281841 6.430010 3.349652 2.061078 35 H 4.399528 4.974191 6.907692 2.505145 5.189675 36 H 4.821155 3.962343 5.432207 3.115136 5.133899 37 H 3.895774 4.682644 7.064150 3.834338 5.915792 38 H 5.156704 4.537910 6.324554 0.973337 2.546920 39 H 6.416669 4.489213 4.495012 2.347183 3.911542 40 H 6.950557 2.580450 2.607901 5.832183 4.985798 41 H 8.323754 5.190473 2.589805 4.773590 5.426291 42 H 5.672595 2.964597 5.832939 4.872250 2.128783 43 H 2.451902 6.815008 11.086941 6.079191 6.625084 44 H 7.961909 5.995660 6.594844 4.684065 3.127180 45 H 4.426059 8.702716 12.638275 6.986773 8.062787 46 H 4.902882 7.431581 10.096277 3.924159 6.123439 47 H 6.776863 10.866352 14.498466 8.466100 9.791576 48 H 7.116223 9.898398 12.362512 6.201445 8.289389 6 7 8 9 10 6 N 0.000000 7 N 5.224333 0.000000 8 N 7.048356 2.254053 0.000000 9 N 7.604725 10.947130 13.038457 0.000000 10 C 3.212340 2.970237 4.411996 10.362974 0.000000 11 C 2.487595 4.469420 5.834533 10.035484 1.555698 12 C 3.588614 2.427242 3.601510 10.446230 1.547701 13 C 4.647440 3.295215 4.151352 11.786728 1.531804 14 C 2.990325 5.402236 6.896262 10.048430 2.546320 15 C 1.295849 4.945290 6.475016 8.859206 2.534074 16 C 5.514142 4.082368 4.241814 12.900080 2.561820 17 C 5.450217 3.622396 4.528191 12.149889 2.550988 18 C 1.380517 6.095859 7.849464 6.853524 4.403899 19 C 6.839577 4.973184 4.701902 14.190223 3.854752 20 C 6.787323 4.591266 4.963036 13.500428 3.842111 21 C 6.099633 2.198839 1.322340 12.504821 3.526169 22 C 2.315476 6.489435 7.943159 7.753902 4.758702 23 C 7.360994 5.160227 5.023759 14.435748 4.321013 24 C 2.460012 6.871717 8.787759 5.378637 5.525167 25 C 6.531548 1.322061 1.355390 12.099861 4.072808 26 C 3.739936 8.065444 9.893885 4.822453 6.812945 27 C 2.839727 6.699764 8.797247 4.823949 5.587139 28 C 4.877615 8.957663 10.874980 3.500219 7.918304 29 C 4.224184 7.745994 9.884340 3.500733 6.887611 30 C 5.070025 8.814042 10.869923 2.586727 7.949728 31 C 6.473862 9.973231 12.054945 1.148864 9.279584 32 H 3.328317 4.934819 5.914291 10.930748 2.141112 33 H 3.031606 2.720198 4.205176 9.474458 2.159113 34 H 3.992835 3.302244 3.914643 11.052702 2.200486 35 H 2.747184 5.334895 7.092823 9.254881 2.808827 36 H 4.030096 5.490317 6.787607 11.009209 2.767864 37 H 3.214091 6.408741 7.849221 10.072164 3.494170 38 H 3.795973 2.055580 4.153900 9.726871 1.936678 39 H 5.212099 3.580131 4.910782 11.435677 2.723642 40 H 7.582591 5.776268 5.182774 15.040733 4.715455 41 H 7.523776 5.206679 5.608672 13.900262 4.717702 42 H 6.398667 3.226225 2.154564 13.060707 3.916066 43 H 3.358244 7.319305 8.669795 7.717948 5.769073 44 H 7.265318 2.101871 2.150597 12.349600 4.911132 45 H 4.093294 8.453997 10.123833 5.627305 7.097850 46 H 2.465542 5.939247 8.098414 5.644247 4.804153 47 H 5.842967 9.912577 11.767355 3.480496 8.899386 48 H 4.859254 7.897580 10.099175 3.480853 7.222496 11 12 13 14 15 11 C 0.000000 12 C 2.543500 0.000000 13 C 2.520968 2.530213 0.000000 14 C 1.530742 3.901687 3.061459 0.000000 15 C 1.507392 2.887686 3.860856 2.489335 0.000000 16 C 3.168084 3.064738 1.393496 3.845440 4.493172 17 C 3.547067 3.661487 1.395461 3.582264 4.887818 18 C 3.670633 4.420894 5.879340 4.268680 2.216293 19 C 4.441636 4.372759 2.449506 4.858769 5.828304 20 C 4.721576 4.816947 2.436655 4.642936 6.143724 21 C 4.798082 2.528259 3.430979 6.003422 5.392196 22 C 3.914205 4.501616 6.160210 4.777472 2.434860 23 C 5.056523 5.074974 2.789209 5.164760 6.511840 24 C 4.938918 5.567920 7.018243 5.309393 3.584804 25 C 5.598403 3.473280 4.011253 6.515506 6.179093 26 C 6.159415 6.710959 8.315150 6.569398 4.720750 27 C 5.221454 5.821936 7.022980 5.356018 4.125333 28 C 7.353654 7.850374 9.419998 7.641923 5.971351 29 C 6.584706 7.102885 8.296762 6.622829 5.511054 30 C 7.535349 8.020455 9.411304 7.664226 6.300484 31 C 8.918949 9.358188 10.719594 8.975628 7.720456 32 H 1.095123 2.808640 2.641815 2.159851 2.117423 33 H 2.859072 1.092782 3.454924 4.187164 2.640640 34 H 2.721545 1.089930 2.897683 4.204023 3.030029 35 H 2.159672 4.169193 3.513047 1.090447 2.735084 36 H 2.170104 4.239729 2.692510 1.092364 3.443184 37 H 2.162451 4.697521 4.010897 1.092030 2.723029 38 H 3.226772 2.447834 2.688992 3.763926 3.748278 39 H 3.732029 3.917189 2.133005 3.572774 4.906676 40 H 5.160381 5.044425 3.426019 5.651735 6.478943 41 H 5.602319 5.736614 3.423530 5.338298 6.998085 42 H 4.941681 2.861257 3.750717 6.230416 5.526383 43 H 4.949119 5.359164 7.156654 5.826478 3.494471 44 H 6.458078 4.456339 4.798844 7.242690 7.037147 45 H 6.335753 6.879742 8.581729 6.866755 4.840612 46 H 4.574649 5.215054 6.171685 4.609544 3.723540 47 H 8.291846 8.757591 10.407886 8.612617 6.867158 48 H 7.055569 7.541722 8.548326 6.960845 6.148464 16 17 18 19 20 16 C 0.000000 17 C 2.373093 0.000000 18 C 6.632657 6.767083 0.000000 19 C 1.383833 2.789408 7.990048 0.000000 20 C 2.755848 1.392027 8.106295 2.427812 0.000000 21 C 3.400280 4.186922 6.865681 4.128029 4.806789 22 C 6.649378 7.245648 1.368315 8.004848 8.519589 23 C 2.362503 2.386245 8.616339 1.386725 1.385422 24 C 7.908954 7.745112 1.475058 9.256366 9.116228 25 C 4.533317 4.157169 7.381143 5.130703 4.789909 26 C 9.123423 9.105490 2.508322 10.485189 10.472669 27 C 8.097031 7.514978 2.483838 9.393215 8.887195 28 C 10.318992 10.099327 3.779033 11.672180 11.477924 29 C 9.420166 8.686047 3.763261 10.698051 10.045665 30 C 10.451536 9.911765 4.266821 11.768520 11.284569 31 C 11.805274 11.137160 5.704667 13.106825 12.498633 32 H 2.765722 3.843336 4.315316 3.984640 4.807837 33 H 4.122892 4.471035 3.654779 5.449162 5.722739 34 H 2.942113 4.210714 4.674874 4.230358 5.210688 35 H 4.556487 3.776811 4.067178 5.573619 4.937321 36 H 3.388003 2.955301 5.334006 4.163147 3.801715 37 H 4.578228 4.587425 4.290638 5.535585 5.538847 38 H 3.964761 2.856914 4.913866 5.015636 4.170917 39 H 3.354534 1.083655 6.546367 3.873022 2.148847 40 H 2.153663 3.872018 8.654673 1.082655 3.413034 41 H 3.838870 2.167469 8.869596 3.400132 1.083191 42 H 3.332303 4.693723 7.090382 3.994715 5.204853 43 H 7.564570 8.280523 2.213363 8.911460 9.542827 44 H 5.407889 4.677128 8.122342 5.877716 5.193359 45 H 9.246851 9.497323 2.735760 10.612043 10.839426 46 H 7.328083 6.549744 2.671907 8.579216 7.910804 47 H 11.255147 11.132801 4.655707 12.617335 12.510159 48 H 9.759679 8.770058 4.633405 10.981800 10.094705 21 22 23 24 25 21 C 0.000000 22 C 6.832183 0.000000 23 C 4.757283 8.823999 0.000000 24 C 7.929789 2.537211 9.767494 0.000000 25 C 2.090772 7.697521 5.220156 8.158842 0.000000 26 C 9.009658 3.023584 11.071061 1.401222 9.319505 27 C 8.099174 3.767045 9.712680 1.400752 7.980922 28 C 10.085926 4.405503 12.173384 2.421823 10.193349 29 C 9.279109 4.948536 10.947203 2.421687 8.981207 30 C 10.207023 5.204261 12.116934 2.791911 10.038972 31 C 11.469073 6.617980 13.393708 4.229773 11.157488 32 H 4.770907 4.231465 4.836173 5.696899 5.925540 33 H 3.246725 3.812861 6.102527 4.686579 3.888055 34 H 2.643436 4.438063 5.189173 5.965837 4.134339 35 H 6.320224 4.867164 5.699932 4.857209 6.509438 36 H 5.985623 5.799192 4.306052 6.371848 6.460644 37 H 6.875938 4.680583 5.931940 5.329573 7.535626 38 H 3.771258 5.617828 5.061725 5.617857 3.252470 39 H 4.682585 7.215466 3.372762 7.353158 4.242926 40 H 4.579286 8.521315 2.162816 9.984899 5.828249 41 H 5.644318 9.387506 2.141177 9.781151 5.305522 42 H 1.081179 6.855894 4.881225 8.268789 3.151687 43 H 7.551157 1.079868 9.794242 2.942186 8.482617 44 H 3.134985 8.547359 5.754179 8.771433 1.080450 45 H 9.151608 2.727690 11.316319 2.161790 9.683181 46 H 7.457424 4.030264 8.801452 2.146222 7.224160 47 H 10.958504 5.069817 13.168229 3.406365 11.127698 48 H 9.611120 5.890879 11.099093 3.406490 9.088910 26 27 28 29 30 26 C 0.000000 27 C 2.416414 0.000000 28 C 1.385711 2.791321 0.000000 29 C 2.790477 1.386778 2.428162 0.000000 30 C 2.407527 2.408028 1.400185 1.399142 0.000000 31 C 3.721543 3.722675 2.455469 2.455476 1.437863 32 H 6.806825 6.149438 8.076186 7.528394 8.390623 33 H 5.783941 4.968274 6.883302 6.211638 7.066384 34 H 6.994555 6.435420 8.226998 7.756162 8.561787 35 H 6.180313 4.650475 7.119053 5.833734 6.969753 36 H 7.650687 6.339737 8.706319 7.574586 8.672327 37 H 6.464703 5.526133 7.556359 6.766805 7.687152 38 H 6.954331 5.263579 7.816418 6.352389 7.553799 39 H 8.743465 6.943930 9.629335 8.023028 9.308732 40 H 11.155538 10.228497 12.390937 11.560200 12.575579 41 H 11.162195 9.421661 12.093758 10.501116 11.792764 42 H 9.279311 8.599195 10.435346 9.834033 10.686548 43 H 2.916856 4.305147 4.248115 5.303594 5.278708 44 H 9.938422 8.449884 10.711316 9.341141 10.437283 45 H 1.084565 3.403864 2.134051 3.874919 3.386276 46 H 3.394093 1.083583 3.874817 2.149073 3.394973 47 H 2.149455 3.875396 1.084111 3.408716 2.156472 48 H 3.874654 2.150666 3.408609 1.084207 2.155031 31 32 33 34 35 31 C 0.000000 32 H 9.799547 0.000000 33 H 8.391803 3.331504 0.000000 34 H 9.940336 2.564420 1.782795 0.000000 35 H 8.217865 3.061711 4.263302 4.697291 0.000000 36 H 9.956013 2.504162 4.745613 4.523893 1.777708 37 H 8.999100 2.488958 4.907834 4.832402 1.774797 38 H 8.733882 4.038594 2.563256 3.505363 3.447157 39 H 10.465412 4.296614 4.512967 4.670555 3.443595 40 H 13.940388 4.520443 6.127610 4.696775 6.460519 41 H 12.942726 5.781657 6.577613 6.218344 5.488179 42 H 11.995386 4.679125 3.638112 2.535586 6.706024 43 H 6.620827 5.167920 4.627863 5.199737 5.929793 44 H 11.467597 6.865705 4.777426 5.186087 7.123712 45 H 4.587351 6.828774 5.986925 6.997104 6.638806 46 H 4.601625 5.586844 4.467637 5.937246 3.805021 47 H 2.673522 8.952799 7.777050 9.066373 8.135467 48 H 2.673042 8.063780 6.699301 8.297694 6.059712 36 37 38 39 40 36 H 0.000000 37 H 1.774223 0.000000 38 H 3.960222 4.799142 0.000000 39 H 3.086696 4.627223 2.395603 0.000000 40 H 4.984412 6.206093 5.990916 4.955611 0.000000 41 H 4.456909 6.227202 4.730965 2.502847 4.297049 42 H 6.206978 6.992335 4.582083 5.346723 4.208728 43 H 6.843914 5.658228 6.595671 8.270298 9.361696 44 H 7.146993 8.296700 3.770039 4.604890 6.603796 45 H 7.954074 6.668845 7.473667 9.247476 11.194537 46 H 5.518818 4.930675 4.345363 5.922087 9.466066 47 H 9.688659 8.464563 8.849769 10.688938 13.299010 48 H 7.826952 7.187043 6.446629 8.001782 11.900519 41 42 43 44 45 41 H 0.000000 42 H 6.128436 0.000000 43 H 10.429647 7.506435 0.000000 44 H 5.509668 4.167953 9.335660 0.000000 45 H 11.600610 9.299556 2.266647 10.381253 0.000000 46 H 8.399485 8.024108 4.774092 7.662032 4.294820 47 H 13.147035 11.261369 4.704510 11.655841 2.461886 48 H 10.445498 10.256281 6.323716 9.334705 4.959063 46 47 48 46 H 0.000000 47 H 4.958910 0.000000 48 H 2.485697 4.301026 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2894327 0.0617821 0.0598766 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3108.2976552075 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : TetraHydroFuran, Eps= 7.425700 Eps(inf)= 1.974025 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-44069.chk" B after Tr= -0.000428 -0.000143 0.000224 Rot= 1.000000 0.000005 0.000012 0.000010 Ang= 0.00 deg. ExpMin= 1.17D-01 ExpMax= 2.19D+04 ExpMxC= 3.30D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 1009 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 1009 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= 41314563. Iteration 1 A*A^-1 deviation from unit magnitude is 3.44D-15 for 1666. Iteration 1 A*A^-1 deviation from orthogonality is 2.85D-15 for 2525 2089. Iteration 1 A^-1*A deviation from unit magnitude is 3.44D-15 for 252. Iteration 1 A^-1*A deviation from orthogonality is 2.19D-15 for 493 438. Error on total polarization charges = 0.00945 SCF Done: E(RM062X) = -1794.87981441 A.U. after 10 cycles NFock= 10 Conv=0.79D-08 -V/T= 2.0070 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000019651 -0.000012798 -0.000005915 2 9 -0.000000212 -0.000002997 -0.000000639 3 9 -0.000001928 0.000001110 -0.000000184 4 8 0.000001020 0.000003657 0.000000245 5 7 0.000005422 0.000006384 0.000010949 6 7 -0.000001512 -0.000004171 0.000004232 7 7 -0.000002435 -0.000000810 0.000003606 8 7 -0.000001363 -0.000000242 0.000003670 9 7 0.020416787 0.005867076 -0.009554293 10 6 0.000002917 -0.000003535 -0.000003152 11 6 0.000002649 -0.000001455 -0.000001632 12 6 0.000001735 -0.000006526 -0.000000904 13 6 -0.000001923 0.000009302 0.000004034 14 6 0.000002266 0.000000849 -0.000001143 15 6 -0.000013082 -0.000009225 0.000016356 16 6 0.000000162 0.000002213 0.000000707 17 6 0.000000733 -0.000004491 -0.000000213 18 6 -0.000005972 -0.000008760 0.000021915 19 6 -0.000000363 -0.000000581 -0.000000199 20 6 -0.000000943 0.000001872 0.000000615 21 6 -0.000001809 -0.000006060 -0.000000538 22 6 0.000004553 0.000011678 -0.000015863 23 6 0.000001370 0.000000860 0.000000381 24 6 0.000056453 0.000016534 -0.000028127 25 6 -0.000001233 -0.000000174 0.000004716 26 6 -0.000093568 -0.000023092 -0.000001562 27 6 -0.000059728 -0.000018041 0.000067847 28 6 0.000007051 0.000078997 -0.000239182 29 6 0.000211592 -0.000013515 0.000138527 30 6 -0.000510715 -0.000144667 0.000234031 31 6 -0.019979019 -0.005736627 0.009347867 32 1 -0.000007220 0.000001390 -0.000006488 33 1 -0.000000505 -0.000000336 -0.000000488 34 1 0.000004117 -0.000003474 0.000001292 35 1 -0.000001658 0.000002798 -0.000002904 36 1 -0.000000918 -0.000000825 -0.000002399 37 1 0.000002073 0.000001299 -0.000003882 38 1 -0.000003813 -0.000000908 -0.000000926 39 1 -0.000000317 0.000003432 0.000000992 40 1 0.000000164 -0.000001383 -0.000000231 41 1 -0.000000645 0.000003023 0.000000578 42 1 0.000001411 -0.000001916 0.000003979 43 1 0.000000079 -0.000002085 -0.000004707 44 1 -0.000000515 0.000001086 0.000005829 45 1 -0.000010229 -0.000007755 0.000003329 46 1 -0.000007800 -0.000001160 0.000005011 47 1 0.000005878 -0.000001179 0.000001102 48 1 0.000000643 0.000005228 -0.000006238 ------------------------------------------------------------------- Cartesian Forces: Max 0.020416787 RMS 0.002716327 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.023292176 RMS 0.001444993 Search for a local minimum. Step number 234 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 63 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Use linear search instead of GDIIS. Skip linear search -- no minimum in search direction. Steepest descent instead of Quadratic search. Steepest descent step scaled to max of 0.05000. Iteration 1 RMS(Cart)= 0.00313741 RMS(Int)= 0.00000013 Iteration 2 RMS(Cart)= 0.00000036 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29786 -0.00001 0.00000 -0.00002 -0.00002 3.29784 R2 3.24212 0.00002 0.00000 0.00005 0.00005 3.24216 R3 2.55464 -0.00000 0.00000 -0.00000 -0.00000 2.55464 R4 2.53213 0.00000 0.00000 0.00000 0.00000 2.53214 R5 2.65869 0.00000 0.00000 0.00000 0.00000 2.65869 R6 1.83934 -0.00000 0.00000 -0.00000 -0.00000 1.83934 R7 2.54914 -0.00000 0.00000 -0.00000 -0.00000 2.54914 R8 2.74124 0.00000 0.00000 0.00001 0.00001 2.74125 R9 2.53556 -0.00000 0.00000 -0.00000 -0.00000 2.53556 R10 2.44880 0.00001 0.00000 0.00003 0.00003 2.44883 R11 2.60880 0.00001 0.00000 0.00002 0.00002 2.60882 R12 2.49833 0.00000 0.00000 0.00000 0.00000 2.49833 R13 2.49886 0.00000 0.00000 0.00000 0.00000 2.49886 R14 2.56132 -0.00000 0.00000 -0.00000 -0.00000 2.56131 R15 2.17104 0.02329 0.00000 0.05000 0.05000 2.22104 R16 2.93984 0.00000 0.00000 0.00000 0.00000 2.93984 R17 2.92473 -0.00000 0.00000 -0.00000 -0.00000 2.92473 R18 2.89469 0.00000 0.00000 0.00000 0.00000 2.89469 R19 2.89268 -0.00000 0.00000 -0.00000 -0.00000 2.89268 R20 2.84856 0.00000 0.00000 0.00001 0.00001 2.84856 R21 2.06948 0.00000 0.00000 0.00000 0.00000 2.06948 R22 2.06506 -0.00000 0.00000 -0.00000 -0.00000 2.06506 R23 2.05967 -0.00000 0.00000 -0.00000 -0.00000 2.05967 R24 2.63333 0.00000 0.00000 0.00000 0.00000 2.63333 R25 2.63704 -0.00000 0.00000 -0.00000 -0.00000 2.63704 R26 2.06065 -0.00000 0.00000 -0.00000 -0.00000 2.06065 R27 2.06427 0.00000 0.00000 0.00000 0.00000 2.06427 R28 2.06364 0.00000 0.00000 0.00000 0.00000 2.06364 R29 2.61507 0.00000 0.00000 0.00000 0.00000 2.61507 R30 2.63055 0.00000 0.00000 0.00000 0.00000 2.63055 R31 2.04781 0.00000 0.00000 0.00000 0.00000 2.04781 R32 2.58574 -0.00001 0.00000 -0.00002 -0.00002 2.58573 R33 2.78745 0.00004 0.00000 0.00009 0.00009 2.78755 R34 2.62053 -0.00000 0.00000 -0.00000 -0.00000 2.62053 R35 2.04592 0.00000 0.00000 0.00000 0.00000 2.04592 R36 2.61807 -0.00000 0.00000 -0.00000 -0.00000 2.61807 R37 2.04693 0.00000 0.00000 0.00000 0.00000 2.04693 R38 2.04313 -0.00000 0.00000 -0.00000 -0.00000 2.04313 R39 2.04065 -0.00000 0.00000 -0.00001 -0.00001 2.04065 R40 2.64793 -0.00007 0.00000 -0.00015 -0.00015 2.64777 R41 2.64704 -0.00007 0.00000 -0.00015 -0.00015 2.64689 R42 2.04175 0.00000 0.00000 0.00000 0.00000 2.04175 R43 2.61862 0.00009 0.00000 0.00019 0.00019 2.61880 R44 2.04953 0.00001 0.00000 0.00002 0.00002 2.04955 R45 2.62063 0.00009 0.00000 0.00019 0.00019 2.62082 R46 2.04768 0.00000 0.00000 0.00001 0.00001 2.04768 R47 2.64597 -0.00017 0.00000 -0.00037 -0.00037 2.64560 R48 2.04867 0.00001 0.00000 0.00001 0.00001 2.04869 R49 2.64400 -0.00018 0.00000 -0.00038 -0.00038 2.64362 R50 2.04885 0.00001 0.00000 0.00001 0.00001 2.04887 R51 2.71717 0.00050 0.00000 0.00107 0.00107 2.71824 A1 1.56070 -0.00000 0.00000 -0.00001 -0.00001 1.56069 A2 1.87636 -0.00000 0.00000 -0.00000 -0.00000 1.87636 A3 2.09758 0.00000 0.00000 0.00000 0.00000 2.09759 A4 1.91305 -0.00000 0.00000 -0.00000 -0.00000 1.91305 A5 2.26401 -0.00000 0.00000 -0.00000 -0.00000 2.26401 A6 1.95073 0.00001 0.00000 0.00003 0.00003 1.95076 A7 1.79294 0.00000 0.00000 0.00000 0.00000 1.79294 A8 1.79177 -0.00000 0.00000 -0.00000 -0.00000 1.79177 A9 1.87144 0.00000 0.00000 0.00000 0.00000 1.87144 A10 1.90142 0.00000 0.00000 0.00000 0.00000 1.90142 A11 1.92966 -0.00000 0.00000 -0.00000 -0.00000 1.92966 A12 1.92137 -0.00000 0.00000 -0.00000 -0.00000 1.92136 A13 1.91063 0.00000 0.00000 0.00000 0.00000 1.91063 A14 1.92851 0.00000 0.00000 0.00000 0.00000 1.92851 A15 1.94037 -0.00000 0.00000 -0.00000 -0.00000 1.94037 A16 1.94838 0.00000 0.00000 0.00000 0.00000 1.94838 A17 1.85790 -0.00000 0.00000 -0.00000 -0.00000 1.85790 A18 1.92056 0.00000 0.00000 0.00000 0.00000 1.92056 A19 1.91219 -0.00000 0.00000 -0.00000 -0.00000 1.91219 A20 1.88232 -0.00000 0.00000 -0.00000 -0.00000 1.88232 A21 1.92777 0.00000 0.00000 0.00000 0.00000 1.92777 A22 1.89948 0.00000 0.00000 0.00000 0.00000 1.89948 A23 1.87788 -0.00000 0.00000 -0.00000 -0.00000 1.87788 A24 1.89334 -0.00000 0.00000 -0.00000 -0.00000 1.89334 A25 1.95316 -0.00000 0.00000 -0.00000 -0.00000 1.95316 A26 1.91161 -0.00000 0.00000 -0.00000 -0.00000 1.91161 A27 2.13272 0.00000 0.00000 0.00000 0.00000 2.13273 A28 2.11511 -0.00000 0.00000 -0.00000 -0.00000 2.11511 A29 2.03535 -0.00000 0.00000 -0.00000 -0.00000 2.03535 A30 1.91672 -0.00000 0.00000 -0.00000 -0.00000 1.91672 A31 1.92914 0.00000 0.00000 0.00000 0.00000 1.92915 A32 1.91892 -0.00000 0.00000 -0.00000 -0.00000 1.91892 A33 1.90343 -0.00000 0.00000 -0.00000 -0.00000 1.90343 A34 1.89927 0.00000 0.00000 0.00000 0.00000 1.89927 A35 1.89592 -0.00000 0.00000 -0.00000 -0.00000 1.89592 A36 1.98867 -0.00000 0.00000 -0.00001 -0.00001 1.98866 A37 2.11414 -0.00000 0.00000 -0.00000 -0.00000 2.11414 A38 2.18038 0.00000 0.00000 0.00001 0.00001 2.18038 A39 2.07459 0.00000 0.00000 0.00000 0.00000 2.07459 A40 2.04855 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2.10990 A59 2.25183 -0.00001 0.00000 -0.00002 -0.00002 2.25181 A60 2.06681 0.00000 0.00000 0.00000 0.00000 2.06681 A61 2.08225 0.00000 0.00000 0.00000 0.00000 2.08225 A62 2.13413 -0.00000 0.00000 -0.00000 -0.00000 2.13413 A63 2.11847 0.00002 0.00000 0.00004 0.00004 2.11851 A64 2.08474 0.00003 0.00000 0.00007 0.00007 2.08481 A65 2.07997 -0.00005 0.00000 -0.00011 -0.00011 2.07986 A66 2.00136 -0.00000 0.00000 -0.00000 -0.00000 2.00136 A67 2.12466 0.00000 0.00000 0.00000 0.00000 2.12466 A68 2.15715 -0.00000 0.00000 -0.00000 -0.00000 2.15715 A69 2.10631 -0.00001 0.00000 -0.00001 -0.00001 2.10629 A70 2.09969 -0.00001 0.00000 -0.00002 -0.00002 2.09967 A71 2.07712 0.00001 0.00000 0.00003 0.00003 2.07715 A72 2.10536 -0.00001 0.00000 -0.00001 -0.00001 2.10535 A73 2.07630 -0.00001 0.00000 -0.00001 -0.00001 2.07629 A74 2.10152 0.00001 0.00000 0.00003 0.00003 2.10155 A75 2.08704 0.00005 0.00000 0.00011 0.00011 2.08715 A76 2.10303 -0.00003 0.00000 -0.00005 -0.00005 2.10297 A77 2.09310 -0.00003 0.00000 -0.00006 -0.00006 2.09305 A78 2.08773 0.00005 0.00000 0.00011 0.00011 2.08784 A79 2.10331 -0.00003 0.00000 -0.00005 -0.00005 2.10325 A80 2.09215 -0.00003 0.00000 -0.00006 -0.00006 2.09209 A81 2.09994 -0.00004 0.00000 -0.00009 -0.00009 2.09986 A82 2.09098 0.00002 0.00000 0.00005 0.00005 2.09103 A83 2.09226 0.00002 0.00000 0.00004 0.00004 2.09230 A84 3.14138 0.00000 0.00000 0.00000 0.00000 3.14138 A85 3.14154 0.00000 0.00000 0.00000 0.00000 3.14154 D1 0.00633 0.00000 0.00000 0.00000 0.00000 0.00633 D2 -3.13700 0.00000 0.00000 0.00000 0.00000 -3.13700 D3 -0.00627 -0.00000 0.00000 -0.00000 -0.00000 -0.00627 D4 3.12699 -0.00000 0.00000 -0.00000 -0.00000 3.12699 D5 -2.89484 -0.00000 0.00000 -0.00000 -0.00000 -2.89484 D6 -0.81589 -0.00000 0.00000 -0.00001 -0.00001 -0.81590 D7 1.30658 -0.00000 0.00000 -0.00001 -0.00001 1.30658 D8 3.02907 -0.00000 0.00000 -0.00000 -0.00000 3.02907 D9 0.01431 0.00000 0.00000 0.00000 0.00000 0.01431 D10 -1.02096 0.00000 0.00000 0.00000 0.00000 -1.02095 D11 1.05579 0.00000 0.00000 0.00000 0.00000 1.05579 D12 3.12570 0.00000 0.00000 0.00000 0.00000 3.12570 D13 1.96510 -0.00000 0.00000 -0.00000 -0.00000 1.96509 D14 -2.24134 -0.00000 0.00000 -0.00000 -0.00000 -2.24135 D15 -0.17143 -0.00000 0.00000 -0.00000 -0.00000 -0.17144 D16 -0.02017 -0.00000 0.00000 -0.00000 -0.00000 -0.02017 D17 3.12804 0.00000 0.00000 0.00000 0.00000 3.12804 D18 -3.01913 0.00000 0.00000 0.00000 0.00000 -3.01912 D19 0.12909 0.00000 0.00000 0.00001 0.00001 0.12909 D20 -0.00444 -0.00000 0.00000 -0.00000 -0.00000 -0.00444 D21 3.13897 -0.00000 0.00000 -0.00000 -0.00000 3.13896 D22 -0.00060 -0.00000 0.00000 -0.00000 -0.00000 -0.00060 D23 -3.13511 0.00000 0.00000 0.00000 0.00000 -3.13511 D24 -0.00424 -0.00000 0.00000 -0.00000 -0.00000 -0.00424 D25 3.13204 -0.00000 0.00000 -0.00000 -0.00000 3.13204 D26 0.01621 0.00000 0.00000 0.00000 0.00000 0.01621 D27 -3.13237 -0.00000 0.00000 -0.00000 -0.00000 -3.13238 D28 -0.00733 -0.00000 0.00000 -0.00000 -0.00000 -0.00733 D29 3.13968 0.00000 0.00000 0.00000 0.00000 3.13968 D30 -0.92459 0.00000 0.00000 0.00001 0.00001 -0.92458 D31 1.22733 0.00001 0.00000 0.00001 0.00001 1.22735 D32 -3.00603 0.00001 0.00000 0.00001 0.00001 -3.00602 D33 -2.99065 0.00000 0.00000 0.00001 0.00001 -2.99064 D34 -0.83872 0.00001 0.00000 0.00001 0.00001 -0.83871 D35 1.21109 0.00001 0.00000 0.00001 0.00001 1.21110 D36 1.16937 0.00000 0.00000 0.00001 0.00001 1.16938 D37 -2.96189 0.00000 0.00000 0.00001 0.00001 -2.96188 D38 -0.91207 0.00000 0.00000 0.00001 0.00001 -0.91206 D39 1.29107 0.00000 0.00000 0.00000 0.00000 1.29107 D40 -0.78940 0.00000 0.00000 0.00000 0.00000 -0.78940 D41 -2.90036 0.00000 0.00000 0.00000 0.00000 -2.90035 D42 -2.94460 0.00000 0.00000 0.00000 0.00000 -2.94459 D43 1.25812 0.00000 0.00000 0.00000 0.00000 1.25812 D44 -0.85284 0.00000 0.00000 0.00001 0.00001 -0.85283 D45 -0.83211 0.00000 0.00000 0.00001 0.00001 -0.83210 D46 -2.91258 0.00000 0.00000 0.00000 0.00000 -2.91257 D47 1.25965 0.00000 0.00000 0.00001 0.00001 1.25966 D48 -3.04132 0.00000 0.00000 0.00001 0.00001 -3.04132 D49 0.10191 0.00000 0.00000 0.00001 0.00001 0.10192 D50 1.18395 0.00000 0.00000 0.00000 0.00000 1.18395 D51 -1.95600 0.00000 0.00000 0.00001 0.00001 -1.95600 D52 -0.93492 0.00000 0.00000 0.00001 0.00001 -0.93491 D53 2.20832 0.00000 0.00000 0.00001 0.00001 2.20833 D54 1.10725 -0.00000 0.00000 -0.00000 -0.00000 1.10725 D55 -0.99365 -0.00000 0.00000 -0.00000 -0.00000 -0.99365 D56 -3.08662 -0.00000 0.00000 -0.00000 -0.00000 -3.08663 D57 -1.06052 -0.00000 0.00000 -0.00000 -0.00000 -1.06052 D58 3.12177 -0.00000 0.00000 -0.00000 -0.00000 3.12176 D59 1.02879 -0.00000 0.00000 -0.00000 -0.00000 1.02879 D60 -3.12724 -0.00000 0.00000 -0.00000 -0.00000 -3.12725 D61 1.05504 -0.00000 0.00000 -0.00000 -0.00000 1.05504 D62 -1.03793 -0.00000 0.00000 -0.00000 -0.00000 -1.03794 D63 1.85956 0.00000 0.00000 0.00001 0.00001 1.85957 D64 -1.28398 0.00001 0.00000 0.00001 0.00001 -1.28396 D65 -2.26050 0.00000 0.00000 0.00001 0.00001 -2.26049 D66 0.87915 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0.00000 -0.00736 D85 0.00531 0.00000 0.00000 0.00000 0.00000 0.00531 D86 -3.12707 0.00000 0.00000 0.00000 0.00000 -3.12707 D87 3.13922 0.00000 0.00000 0.00000 0.00000 3.13922 D88 0.00683 0.00000 0.00000 0.00000 0.00000 0.00683 D89 -2.96353 0.00001 0.00000 0.00003 0.00003 -2.96350 D90 0.17817 0.00001 0.00000 0.00003 0.00003 0.17820 D91 0.18604 0.00001 0.00000 0.00003 0.00003 0.18607 D92 -2.95544 0.00001 0.00000 0.00003 0.00003 -2.95542 D93 3.14090 -0.00000 0.00000 -0.00000 -0.00000 3.14090 D94 -0.00130 0.00000 0.00000 0.00000 0.00000 -0.00130 D95 -0.00251 0.00000 0.00000 0.00000 0.00000 -0.00251 D96 3.13847 0.00000 0.00000 0.00000 0.00000 3.13847 D97 3.14015 -0.00000 0.00000 -0.00000 -0.00000 3.14015 D98 -0.00083 -0.00000 0.00000 -0.00000 -0.00000 -0.00083 D99 -0.00173 -0.00000 0.00000 -0.00000 -0.00000 -0.00174 D100 3.14047 -0.00000 0.00000 -0.00000 -0.00000 3.14047 D101 -3.13353 0.00000 0.00000 0.00000 0.00000 -3.13353 D102 0.02099 0.00000 0.00000 0.00000 0.00000 0.02099 D103 0.00796 0.00000 0.00000 0.00000 0.00000 0.00796 D104 -3.12071 0.00000 0.00000 0.00000 0.00000 -3.12071 D105 3.13513 -0.00000 0.00000 -0.00000 -0.00000 3.13513 D106 -0.00376 -0.00000 0.00000 -0.00000 -0.00000 -0.00377 D107 -0.00636 -0.00000 0.00000 -0.00000 -0.00000 -0.00636 D108 3.13793 -0.00000 0.00000 -0.00000 -0.00000 3.13793 D109 -0.00425 -0.00000 0.00000 -0.00000 -0.00000 -0.00425 D110 -3.13943 0.00000 0.00000 0.00000 0.00000 -3.13943 D111 3.12458 -0.00000 0.00000 -0.00000 -0.00000 3.12457 D112 -0.01060 -0.00000 0.00000 -0.00000 -0.00000 -0.01060 D113 0.00110 -0.00000 0.00000 -0.00000 -0.00000 0.00110 D114 -3.13891 -0.00000 0.00000 -0.00000 -0.00000 -3.13891 D115 3.13995 -0.00000 0.00000 -0.00000 -0.00000 3.13995 D116 -0.00006 -0.00000 0.00000 -0.00000 -0.00000 -0.00006 D117 -0.00112 0.00000 0.00000 0.00000 0.00000 -0.00112 D118 -3.13966 0.00000 0.00000 0.00000 0.00000 -3.13965 D119 3.13409 -0.00000 0.00000 -0.00000 -0.00000 3.13409 D120 -0.00444 0.00000 0.00000 0.00000 0.00000 -0.00444 D121 0.00269 0.00000 0.00000 0.00000 0.00000 0.00269 D122 3.14122 -0.00000 0.00000 -0.00000 -0.00000 3.14122 D123 -3.14048 0.00000 0.00000 0.00000 0.00000 -3.14048 D124 -0.00194 -0.00000 0.00000 -0.00000 -0.00000 -0.00194 Item Value Threshold Converged? Maximum Force 0.023292 0.000002 NO RMS Force 0.001445 0.000001 NO Maximum Displacement 0.044400 0.000006 NO RMS Displacement 0.003137 0.000004 NO Predicted change in Energy=-7.323536D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.753980 -1.552572 2.612841 2 9 0 -3.555380 -0.921369 1.741589 3 9 0 -6.939942 -0.985310 -1.488665 4 8 0 -0.784321 0.305719 -1.223421 5 7 0 -2.201215 2.003563 0.785552 6 7 0 1.568067 -1.039070 0.239279 7 7 0 -1.992119 2.742782 -0.323274 8 7 0 -3.826514 3.466214 0.768693 9 7 0 8.709520 0.786123 -1.737871 10 6 0 -1.506665 -0.180342 -0.118259 11 6 0 -0.868181 -1.539652 0.287706 12 6 0 -1.385762 0.832426 1.045812 13 6 0 -2.976791 -0.397465 -0.489762 14 6 0 -0.781181 -2.489225 -0.909756 15 6 0 0.497130 -1.351989 0.898399 16 6 0 -3.934975 -0.762501 0.453884 17 6 0 -3.421304 -0.238780 -1.802979 18 6 0 2.666997 -0.933671 1.068197 19 6 0 -5.270620 -0.966073 0.154538 20 6 0 -4.753285 -0.434136 -2.157101 21 6 0 -3.303966 2.437563 1.414765 22 6 0 2.412669 -1.174331 2.390945 23 6 0 -5.653178 -0.794479 -1.167283 24 6 0 3.971797 -0.574750 0.481157 25 6 0 -2.990516 3.608720 -0.288605 26 6 0 5.155091 -0.658135 1.226849 27 6 0 4.032476 -0.141012 -0.849286 28 6 0 6.371985 -0.308201 0.663655 29 6 0 5.245186 0.209874 -1.423431 30 6 0 6.418366 0.128101 -0.665804 31 6 0 7.679200 0.490236 -1.255921 32 1 0 -1.521324 -1.972933 1.052536 33 1 0 -0.340900 1.141501 1.128930 34 1 0 -1.715679 0.405031 1.992614 35 1 0 -0.120046 -2.068477 -1.668008 36 1 0 -1.770005 -2.646796 -1.346402 37 1 0 -0.382579 -3.454762 -0.591348 38 1 0 -1.022522 1.242231 -1.339985 39 1 0 -2.695524 0.036552 -2.559116 40 1 0 -5.980892 -1.245045 0.922542 41 1 0 -5.095609 -0.311954 -3.177487 42 1 0 -3.672498 1.983090 2.323933 43 1 0 3.091333 -1.143446 3.230332 44 1 0 -3.111954 4.366783 -1.048845 45 1 0 5.131946 -1.010089 2.252467 46 1 0 3.115786 -0.081050 -1.423956 47 1 0 7.285928 -0.375810 1.242834 48 1 0 5.289583 0.547729 -2.452704 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.441630 0.000000 3 F 8.737309 4.679090 0.000000 4 O 4.531724 4.239787 6.295139 0.000000 5 N 4.971746 3.361993 6.046565 2.987680 0.000000 6 N 2.561292 5.340458 8.681872 3.079234 4.874784 7 N 5.883187 4.487031 6.303789 2.865015 1.348948 8 N 7.040598 4.502325 5.882615 4.817903 2.186603 9 N 9.364230 12.862735 15.751373 9.519899 11.264722 10 C 3.801637 2.864505 5.660961 1.406918 2.463476 11 C 2.835106 3.117225 6.350517 2.386615 3.818272 12 C 3.566832 2.875264 6.369980 2.405944 1.450607 13 C 4.987893 2.363931 4.129156 2.416536 2.827167 14 C 3.955088 4.145356 6.366100 2.812492 5.007565 15 C 1.745140 4.161639 7.819371 2.981985 4.307381 16 C 5.222222 1.351857 3.585103 3.725730 3.281316 17 C 6.217597 3.612183 3.610666 2.754278 3.635548 18 C 2.535468 6.258721 9.941503 4.324257 5.692690 19 C 6.533226 2.337259 2.342460 4.862417 4.317194 20 C 7.371107 4.107574 2.352034 4.143890 4.595068 21 C 5.815797 3.384147 5.776355 4.225328 1.341762 22 C 1.715679 6.008599 10.127114 5.047270 5.827883 23 C 7.477681 3.588648 1.339949 4.991929 4.853725 24 C 3.981778 7.639845 11.095711 5.128496 6.696748 25 C 7.005609 4.996245 6.176019 4.080562 2.086465 26 C 4.700082 8.729637 12.400439 6.496881 7.835472 27 C 4.972661 8.055877 11.023411 4.851915 6.791966 28 C 6.075341 10.004524 13.501791 7.426350 8.880252 29 C 6.290361 9.420564 12.243776 6.033585 7.971563 30 C 6.757177 10.313706 13.429861 7.226423 8.939853 31 C 8.191401 11.712962 14.695262 8.465595 10.201979 32 H 2.790746 2.391226 6.065848 3.303848 4.043025 33 H 3.264779 3.868289 7.410970 2.535490 2.078901 34 H 3.211870 2.281852 6.430029 3.349653 2.061079 35 H 4.399517 4.974206 6.907705 2.505141 5.189675 36 H 4.821144 3.962367 5.432221 3.115131 5.133907 37 H 3.895757 4.682664 7.064162 3.834336 5.915792 38 H 5.156716 4.537911 6.324547 0.973335 2.546929 39 H 6.416660 4.489213 4.495014 2.347175 3.911557 40 H 6.950553 2.580449 2.607902 5.832184 4.985797 41 H 8.323745 5.190473 2.589806 4.773584 5.426308 42 H 5.672573 2.964578 5.832965 4.872254 2.128781 43 H 2.451917 6.815018 11.086948 6.079201 6.625080 44 H 7.961918 5.995640 6.594834 4.684078 3.127182 45 H 4.426143 8.702787 12.638321 6.986799 8.062828 46 H 4.902982 7.431774 10.096511 3.924365 6.123564 47 H 6.777022 10.866478 14.498550 8.466157 9.791650 48 H 7.116369 9.898673 12.362883 6.201776 8.289621 6 7 8 9 10 6 N 0.000000 7 N 5.224346 0.000000 8 N 7.048360 2.254053 0.000000 9 N 7.631566 10.970628 13.062079 0.000000 10 C 3.212356 2.970244 4.412001 10.388823 0.000000 11 C 2.487616 4.469426 5.834534 10.062035 1.555698 12 C 3.588607 2.427246 3.601515 10.472142 1.547701 13 C 4.647461 3.295216 4.151356 11.812220 1.531805 14 C 2.990350 5.402243 6.896267 10.074080 2.546318 15 C 1.295864 4.945300 6.475014 8.886214 2.534078 16 C 5.514165 4.082361 4.241804 12.926147 2.561824 17 C 5.450239 3.622404 4.528209 12.174218 2.550987 18 C 1.380529 6.095889 7.849483 6.880682 4.403935 19 C 6.839601 4.973176 4.701893 14.216037 3.854756 20 C 6.787347 4.591272 4.963055 13.524494 3.842113 21 C 6.099628 2.198836 1.322342 12.529574 3.526171 22 C 2.315451 6.489446 7.943159 7.780799 4.758708 23 C 7.361020 5.160225 5.023765 14.460670 4.321016 24 C 2.460085 6.871784 8.787817 5.405745 5.525252 25 C 6.531561 1.322062 1.355389 12.122634 4.072814 26 C 3.739940 8.065465 9.893907 4.848651 6.812973 27 C 2.839858 6.699903 8.797367 4.850145 5.587310 28 C 4.877693 8.957720 10.875046 3.525470 7.918388 29 C 4.224413 7.746260 9.884579 3.525982 6.887905 30 C 5.070194 8.814201 10.870067 2.613754 7.949910 31 C 6.474592 9.973876 12.055578 1.175323 9.280306 32 H 3.328337 4.934822 5.914287 10.957597 2.141112 33 H 3.031588 2.720205 4.205183 9.500261 2.159110 34 H 3.992819 3.302247 3.914646 11.079103 2.200485 35 H 2.747208 5.334902 7.092830 9.279810 2.808824 36 H 4.030123 5.490326 6.787618 11.034429 2.767865 37 H 3.214114 6.408747 7.849224 10.097816 3.494168 38 H 3.795993 2.055595 4.153913 9.750846 1.936678 39 H 5.212119 3.580147 4.910809 11.459116 2.723639 40 H 7.582616 5.776256 5.182758 15.066906 4.715460 41 H 7.523801 5.206688 5.608698 13.923357 4.717702 42 H 6.398653 3.226222 2.154565 13.086075 3.916066 43 H 3.358218 7.319314 8.669789 7.744049 5.769075 44 H 7.265336 2.101872 2.150596 12.371060 4.911139 45 H 4.093287 8.454039 10.123877 5.652274 7.097886 46 H 2.465682 5.939378 8.098538 5.669250 4.804348 47 H 5.843027 9.912641 11.767427 3.501615 8.899465 48 H 4.859464 7.897842 10.099415 3.501969 7.222792 11 12 13 14 15 11 C 0.000000 12 C 2.543495 0.000000 13 C 2.520970 2.530216 0.000000 14 C 1.530742 3.901682 3.061464 0.000000 15 C 1.507394 2.887678 3.860860 2.489339 0.000000 16 C 3.168092 3.064744 1.393497 3.845453 4.493178 17 C 3.547065 3.661492 1.395461 3.582262 4.887822 18 C 3.670676 4.420912 5.879380 4.268720 2.216336 19 C 4.441644 4.372766 2.449507 4.858783 5.828310 20 C 4.721577 4.816954 2.436657 4.642939 6.143729 21 C 4.798078 2.528260 3.430984 6.003423 5.392186 22 C 3.914212 4.501615 6.160218 4.777473 2.434860 23 C 5.056528 5.074982 2.789211 5.164769 6.511847 24 C 4.939013 5.567982 7.018333 5.309487 3.584899 25 C 5.598408 3.473285 4.011255 6.515514 6.179100 26 C 6.159454 6.710984 8.315180 6.569421 4.720796 27 C 5.221626 5.822051 7.023166 5.356216 4.125475 28 C 7.353762 7.850460 9.420083 7.642007 5.971476 29 C 6.584989 7.103112 8.297078 6.623148 5.511293 30 C 7.535539 8.020606 9.411493 7.664423 6.300669 31 C 8.919694 9.358878 10.720315 8.976361 7.721206 32 H 1.095123 2.808640 2.641812 2.159851 2.117425 33 H 2.859067 1.092782 3.454924 4.187154 2.640631 34 H 2.721536 1.089930 2.897688 4.204017 3.030008 35 H 2.159671 4.169184 3.513053 1.090447 2.735089 36 H 2.170107 4.239730 2.692519 1.092366 3.443191 37 H 2.162450 4.697515 4.010901 1.092030 2.723030 38 H 3.226775 2.447838 2.688987 3.763922 3.748291 39 H 3.732023 3.917192 2.133004 3.572765 4.906679 40 H 5.160390 5.044433 3.426020 5.651752 6.478950 41 H 5.602318 5.736622 3.423532 5.338297 6.998090 42 H 4.941673 2.861256 3.750723 6.230414 5.526364 43 H 4.949119 5.359158 7.156656 5.826475 3.494465 44 H 6.458085 4.456344 4.798843 7.242699 7.037159 45 H 6.335791 6.879782 8.581769 6.866772 4.840652 46 H 4.574855 5.215182 6.171899 4.609779 3.723705 47 H 8.291941 8.757674 10.407967 8.612689 6.867266 48 H 7.055853 7.541943 8.548654 6.961175 6.148694 16 17 18 19 20 16 C 0.000000 17 C 2.373092 0.000000 18 C 6.632700 6.767122 0.000000 19 C 1.383834 2.789407 7.990093 0.000000 20 C 2.755848 1.392027 8.106336 2.427811 0.000000 21 C 3.400275 4.186939 6.865693 4.128031 4.806809 22 C 6.649391 7.245654 1.368307 8.004862 8.519596 23 C 2.362504 2.386246 8.616383 1.386724 1.385422 24 C 7.909048 7.745199 1.475108 9.256462 9.116318 25 C 4.533305 4.157182 7.381170 5.130690 4.789919 26 C 9.123468 9.105508 2.508327 10.485234 10.472690 27 C 8.097208 7.515180 2.483864 9.393401 8.887402 28 C 10.319100 10.099387 3.779127 11.672285 11.477987 29 C 9.420465 8.686392 3.763371 10.698365 10.046017 30 C 10.451724 9.911957 4.266953 11.768711 11.284763 31 C 11.806008 11.137861 5.705367 13.107557 12.499331 32 H 2.765726 3.843328 4.315362 3.984644 4.807831 33 H 4.122897 4.471035 3.654788 5.449169 5.722742 34 H 2.942124 4.210722 4.674882 4.230373 5.210700 35 H 4.556499 3.776813 4.067212 5.573632 4.937326 36 H 3.388022 2.955299 5.334048 4.163166 3.801718 37 H 4.578242 4.587422 4.290676 5.535600 5.538848 38 H 3.964756 2.856907 4.913903 5.015629 4.170909 39 H 3.354533 1.083655 6.546401 3.873021 2.148848 40 H 2.153664 3.872017 8.654719 1.082655 3.413033 41 H 3.838870 2.167470 8.869635 3.400131 1.083191 42 H 3.332303 4.693741 7.090386 3.994725 5.204877 43 H 7.564575 8.280524 2.213345 8.911466 9.542830 44 H 5.407875 4.677139 8.122374 5.877697 5.193364 45 H 9.246905 9.497350 2.735746 10.612098 10.839457 46 H 7.328293 6.549969 2.671928 8.579435 7.911034 47 H 11.255249 11.132861 4.655774 12.617436 12.510221 48 H 9.759991 8.770422 4.633492 10.982131 10.095081 21 22 23 24 25 21 C 0.000000 22 C 6.832176 0.000000 23 C 4.757296 8.824011 0.000000 24 C 7.929842 2.537256 9.767588 0.000000 25 C 2.090772 7.697530 5.220154 8.158906 0.000000 26 C 9.009679 3.023649 11.071095 1.401141 9.319526 27 C 8.099282 3.767044 9.712880 1.400675 7.981057 28 C 10.086001 4.405666 12.173469 2.421829 10.193404 29 C 9.279330 4.948600 10.947542 2.421696 8.981468 30 C 10.207161 5.204387 12.117129 2.791992 10.039125 31 C 11.469725 6.618668 13.394426 4.230422 11.158112 32 H 4.770901 4.231478 4.836172 5.696997 5.925540 33 H 3.246727 3.812860 6.102533 4.686629 3.888063 34 H 2.643436 4.438053 5.189188 5.965891 4.134342 35 H 6.320225 4.867160 5.699942 4.857295 6.509448 36 H 5.985632 5.799197 4.306064 6.371942 6.460654 37 H 6.875936 4.680582 5.931949 5.329665 7.535633 38 H 3.771267 5.617842 5.061718 5.617936 3.252486 39 H 4.682605 7.215468 3.372763 7.353239 4.242950 40 H 4.579281 8.521331 2.162816 9.984996 5.828229 41 H 5.644343 9.387512 2.141176 9.781237 5.305539 42 H 1.081179 6.855878 4.881246 8.268835 3.151686 43 H 7.551143 1.079865 9.794247 2.942209 8.482622 44 H 3.134985 8.547371 5.754170 8.771498 1.080450 45 H 9.151649 2.727750 11.316363 2.161713 9.683224 46 H 7.457544 4.030274 8.801681 2.146147 7.224288 47 H 10.958581 5.069955 13.168311 3.406346 11.127761 48 H 9.611342 5.890931 11.099453 3.406473 9.089171 26 27 28 29 30 26 C 0.000000 27 C 2.416200 0.000000 28 C 1.385811 2.791101 0.000000 29 C 2.790259 1.386877 2.427758 0.000000 30 C 2.407523 2.408020 1.399989 1.398942 0.000000 31 C 3.722100 3.723227 2.455826 2.455827 1.438431 32 H 6.806879 6.149598 8.076317 7.528660 8.390812 33 H 5.783961 4.968360 6.883382 6.211830 7.066522 34 H 6.994584 6.435515 8.227098 7.756358 8.561925 35 H 6.180319 4.650685 7.119108 5.834074 6.969950 36 H 7.650709 6.339942 8.706398 7.574919 8.672525 37 H 6.464732 5.526317 7.556455 6.767101 7.687347 38 H 6.954347 5.263759 7.816467 6.352707 7.553981 39 H 8.743471 6.944136 9.629373 8.023384 9.308921 40 H 11.155590 10.228676 12.391056 11.560502 12.575769 41 H 11.162208 9.421873 12.093805 10.501479 11.792957 42 H 9.279332 8.599288 10.435430 9.834232 10.686677 43 H 2.916944 4.305102 4.248311 5.303590 5.278811 44 H 9.938442 8.450025 10.711360 9.341412 10.437439 45 H 1.084573 3.403675 2.134167 3.874708 3.386245 46 H 3.393901 1.083587 3.874603 2.149181 3.394934 47 H 2.149518 3.875184 1.084118 3.408318 2.156267 48 H 3.874444 2.150728 3.408211 1.084214 2.154821 31 32 33 34 35 31 C 0.000000 32 H 9.800297 0.000000 33 H 8.392477 3.331506 0.000000 34 H 9.941026 2.564417 1.782794 0.000000 35 H 8.218581 3.061710 4.263285 4.697281 0.000000 36 H 9.956738 2.504164 4.745609 4.523895 1.777708 37 H 8.999830 2.488958 4.907823 4.832393 1.774798 38 H 8.734560 4.038594 2.563259 3.505366 3.447152 39 H 10.466090 4.296604 4.512965 4.670559 3.443589 40 H 13.941127 4.520450 6.127618 4.696791 6.460535 41 H 12.943403 5.781649 6.577615 6.218356 5.488181 42 H 11.996042 4.679115 3.638111 2.535584 6.706020 43 H 6.621473 5.167925 4.627861 5.199720 5.929787 44 H 11.468195 6.865705 4.777435 5.186091 7.123725 45 H 4.587839 6.828829 5.986963 6.997147 6.638805 46 H 4.602103 5.587041 4.467722 5.937363 3.805265 47 H 2.673664 8.952916 7.777128 9.066466 8.135514 48 H 2.673175 8.064051 6.699479 8.297887 6.060064 36 37 38 39 40 36 H 0.000000 37 H 1.774223 0.000000 38 H 3.960215 4.799139 0.000000 39 H 3.086683 4.627213 2.395596 0.000000 40 H 4.984434 6.206112 5.990910 4.955610 0.000000 41 H 4.456906 6.227200 4.730956 2.502848 4.297048 42 H 6.206986 6.992329 4.582089 5.346743 4.208733 43 H 6.843915 5.658223 6.595685 8.270297 9.361704 44 H 7.147003 8.296708 3.770054 4.604915 6.603770 45 H 7.954093 6.668860 7.473697 9.247490 11.194601 46 H 5.519060 4.930895 4.345540 5.922309 9.466282 47 H 9.688728 8.464642 8.849823 10.688978 13.299123 48 H 7.827304 7.187351 6.446949 8.002160 11.900838 41 42 43 44 45 41 H 0.000000 42 H 6.128466 0.000000 43 H 10.429648 7.506411 0.000000 44 H 5.509681 4.167953 9.335670 0.000000 45 H 11.600633 9.299595 2.266739 10.381295 0.000000 46 H 8.399715 8.024222 4.774063 7.662158 4.294659 47 H 13.147083 11.261452 4.704682 11.655897 2.461972 48 H 10.445889 10.256482 6.323708 9.334978 4.958859 46 47 48 46 H 0.000000 47 H 4.958703 0.000000 48 H 2.485776 4.300619 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2892869 0.0617350 0.0598289 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3107.4214911112 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : TetraHydroFuran, Eps= 7.425700 Eps(inf)= 1.974025 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-44069.chk" B after Tr= 0.000428 0.000145 -0.000221 Rot= 1.000000 -0.000005 -0.000012 -0.000010 Ang= -0.00 deg. ExpMin= 1.17D-01 ExpMax= 2.19D+04 ExpMxC= 3.30D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 1009 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 1009 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= 41359107. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 1446. Iteration 1 A*A^-1 deviation from orthogonality is 2.22D-15 for 2131 1095. Iteration 1 A^-1*A deviation from unit magnitude is 4.00D-15 for 1446. Iteration 1 A^-1*A deviation from orthogonality is 1.89D-15 for 2432 727. Error on total polarization charges = 0.00946 SCF Done: E(RM062X) = -1794.87932468 A.U. after 10 cycles NFock= 10 Conv=0.84D-08 -V/T= 2.0070 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000038728 0.000000645 0.000002598 2 9 0.000002054 -0.000003171 -0.000000170 3 9 0.000002772 0.000001689 0.000001065 4 8 0.000004361 -0.000002093 0.000005142 5 7 0.000007777 0.000003353 0.000011922 6 7 0.000003313 0.000006683 -0.000011962 7 7 -0.000000348 -0.000001238 0.000000709 8 7 0.000000869 -0.000004125 0.000005936 9 7 -0.035992200 -0.010332923 0.016837183 10 6 0.000001322 0.000003418 -0.000005223 11 6 -0.000001096 -0.000002161 -0.000004007 12 6 -0.000001572 -0.000002764 -0.000002062 13 6 -0.000002828 0.000005815 0.000005671 14 6 0.000006998 -0.000002656 -0.000001714 15 6 0.000019155 0.000000798 -0.000018012 16 6 -0.000001879 0.000002308 0.000000088 17 6 0.000001031 -0.000004298 -0.000001699 18 6 0.000013627 0.000001282 -0.000043747 19 6 0.000000844 -0.000000367 0.000000362 20 6 0.000000615 0.000002473 0.000000251 21 6 -0.000005802 -0.000003761 0.000001113 22 6 -0.000012107 -0.000002081 0.000027500 23 6 -0.000002657 0.000000264 -0.000000208 24 6 -0.000100255 -0.000023323 0.000046845 25 6 0.000000199 -0.000000814 0.000003986 26 6 0.000168556 0.000017871 -0.000007660 27 6 0.000101770 0.000057931 -0.000114480 28 6 -0.000012418 -0.000137320 0.000418289 29 6 -0.000373756 0.000029246 -0.000246165 30 6 0.000899899 0.000257712 -0.000414928 31 6 0.035218730 0.010115962 -0.016477115 32 1 -0.000005764 0.000001555 -0.000005902 33 1 0.000000093 0.000002060 -0.000000594 34 1 0.000002489 -0.000003211 0.000002096 35 1 -0.000002117 0.000003132 -0.000003563 36 1 0.000000544 0.000001026 0.000000327 37 1 0.000001554 0.000001142 -0.000004637 38 1 -0.000004621 0.000002052 -0.000001244 39 1 -0.000000980 0.000003289 0.000000444 40 1 0.000000337 -0.000001341 -0.000000165 41 1 -0.000000299 0.000003098 0.000000754 42 1 0.000001039 -0.000001764 0.000004198 43 1 0.000001731 -0.000003744 0.000003304 44 1 -0.000000381 0.000000942 0.000005799 45 1 0.000019655 0.000002151 -0.000013141 46 1 0.000013123 0.000005905 -0.000010897 47 1 -0.000009521 -0.000000914 -0.000006799 48 1 -0.000002584 0.000000266 0.000010514 ------------------------------------------------------------------- Cartesian Forces: Max 0.035992200 RMS 0.004788154 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.041057834 RMS 0.002547132 Search for a local minimum. Step number 235 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 63 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Use linear search instead of GDIIS. Skip linear search -- no minimum in search direction. Steepest descent instead of Quadratic search. Steepest descent step scaled to max of 0.05000. Iteration 1 RMS(Cart)= 0.00313861 RMS(Int)= 0.00000014 Iteration 2 RMS(Cart)= 0.00000028 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29784 0.00002 0.00000 0.00002 0.00002 3.29786 R2 3.24216 -0.00004 0.00000 -0.00005 -0.00005 3.24212 R3 2.55464 0.00000 0.00000 0.00000 0.00000 2.55464 R4 2.53214 -0.00000 0.00000 -0.00000 -0.00000 2.53213 R5 2.65869 -0.00000 0.00000 -0.00000 -0.00000 2.65869 R6 1.83934 0.00000 0.00000 0.00000 0.00000 1.83934 R7 2.54914 0.00000 0.00000 0.00000 0.00000 2.54914 R8 2.74125 -0.00000 0.00000 -0.00001 -0.00001 2.74124 R9 2.53556 0.00000 0.00000 0.00000 0.00000 2.53556 R10 2.44883 -0.00002 0.00000 -0.00003 -0.00003 2.44880 R11 2.60882 -0.00002 0.00000 -0.00002 -0.00002 2.60880 R12 2.49833 -0.00000 0.00000 -0.00000 -0.00000 2.49833 R13 2.49886 -0.00000 0.00000 -0.00000 -0.00000 2.49886 R14 2.56131 0.00000 0.00000 0.00000 0.00000 2.56132 R15 2.22104 -0.04106 0.00000 -0.05000 -0.05000 2.17104 R16 2.93984 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2.62053 R35 2.04592 -0.00000 0.00000 -0.00000 -0.00000 2.04592 R36 2.61807 0.00000 0.00000 0.00000 0.00000 2.61807 R37 2.04693 -0.00000 0.00000 -0.00000 -0.00000 2.04693 R38 2.04313 0.00000 0.00000 0.00000 0.00000 2.04313 R39 2.04065 0.00000 0.00000 0.00001 0.00001 2.04065 R40 2.64777 0.00013 0.00000 0.00015 0.00015 2.64793 R41 2.64689 0.00012 0.00000 0.00015 0.00015 2.64704 R42 2.04175 -0.00000 0.00000 -0.00000 -0.00000 2.04175 R43 2.61880 -0.00016 0.00000 -0.00019 -0.00019 2.61862 R44 2.04955 -0.00001 0.00000 -0.00002 -0.00002 2.04953 R45 2.62082 -0.00015 0.00000 -0.00019 -0.00019 2.62063 R46 2.04768 -0.00001 0.00000 -0.00001 -0.00001 2.04768 R47 2.64560 0.00030 0.00000 0.00037 0.00037 2.64597 R48 2.04869 -0.00001 0.00000 -0.00001 -0.00001 2.04867 R49 2.64362 0.00031 0.00000 0.00038 0.00038 2.64400 R50 2.04887 -0.00001 0.00000 -0.00001 -0.00001 2.04885 R51 2.71824 -0.00088 0.00000 -0.00107 -0.00107 2.71717 A1 1.56069 0.00000 0.00000 0.00001 0.00001 1.56070 A2 1.87636 -0.00000 0.00000 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0.00001 2.10991 A59 2.25181 0.00001 0.00000 0.00002 0.00002 2.25183 A60 2.06681 -0.00000 0.00000 -0.00000 -0.00000 2.06681 A61 2.08225 -0.00000 0.00000 -0.00000 -0.00000 2.08225 A62 2.13413 0.00000 0.00000 0.00000 0.00000 2.13413 A63 2.11851 -0.00004 0.00000 -0.00004 -0.00004 2.11847 A64 2.08481 -0.00006 0.00000 -0.00007 -0.00007 2.08474 A65 2.07986 0.00009 0.00000 0.00011 0.00011 2.07997 A66 2.00136 0.00000 0.00000 0.00000 0.00000 2.00136 A67 2.12466 -0.00000 0.00000 -0.00000 -0.00000 2.12466 A68 2.15715 0.00000 0.00000 0.00000 0.00000 2.15715 A69 2.10629 0.00001 0.00000 0.00001 0.00001 2.10631 A70 2.09967 0.00001 0.00000 0.00002 0.00002 2.09969 A71 2.07715 -0.00002 0.00000 -0.00003 -0.00003 2.07712 A72 2.10535 0.00001 0.00000 0.00001 0.00001 2.10536 A73 2.07629 0.00001 0.00000 0.00001 0.00001 2.07630 A74 2.10155 -0.00002 0.00000 -0.00003 -0.00003 2.10152 A75 2.08715 -0.00009 0.00000 -0.00011 -0.00011 2.08704 A76 2.10297 0.00004 0.00000 0.00005 0.00005 2.10303 A77 2.09305 0.00005 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0.00000 0.00000 0.00000 -0.00736 D85 0.00531 -0.00000 0.00000 -0.00000 -0.00000 0.00531 D86 -3.12707 0.00000 0.00000 0.00000 0.00000 -3.12707 D87 3.13922 -0.00000 0.00000 -0.00000 -0.00000 3.13921 D88 0.00683 -0.00000 0.00000 -0.00000 -0.00000 0.00683 D89 -2.96350 0.00001 0.00000 0.00001 0.00001 -2.96350 D90 0.17820 0.00001 0.00000 0.00001 0.00001 0.17821 D91 0.18607 0.00001 0.00000 0.00001 0.00001 0.18608 D92 -2.95542 0.00001 0.00000 0.00001 0.00001 -2.95541 D93 3.14090 -0.00000 0.00000 -0.00000 -0.00000 3.14090 D94 -0.00130 0.00000 0.00000 0.00000 0.00000 -0.00130 D95 -0.00251 0.00000 0.00000 0.00000 0.00000 -0.00251 D96 3.13847 0.00000 0.00000 0.00000 0.00000 3.13847 D97 3.14015 -0.00000 0.00000 -0.00000 -0.00000 3.14015 D98 -0.00083 -0.00000 0.00000 -0.00000 -0.00000 -0.00083 D99 -0.00174 -0.00000 0.00000 -0.00000 -0.00000 -0.00174 D100 3.14047 -0.00000 0.00000 -0.00000 -0.00000 3.14047 D101 -3.13353 0.00000 0.00000 0.00000 0.00000 -3.13353 D102 0.02099 0.00000 0.00000 0.00000 0.00000 0.02100 D103 0.00796 0.00000 0.00000 0.00000 0.00000 0.00796 D104 -3.12071 0.00000 0.00000 0.00000 0.00000 -3.12070 D105 3.13513 -0.00000 0.00000 -0.00000 -0.00000 3.13513 D106 -0.00377 -0.00000 0.00000 -0.00000 -0.00000 -0.00377 D107 -0.00636 -0.00000 0.00000 -0.00000 -0.00000 -0.00636 D108 3.13793 -0.00000 0.00000 -0.00000 -0.00000 3.13793 D109 -0.00425 0.00000 0.00000 0.00000 0.00000 -0.00425 D110 -3.13943 0.00000 0.00000 0.00000 0.00000 -3.13943 D111 3.12457 -0.00000 0.00000 -0.00000 -0.00000 3.12457 D112 -0.01060 -0.00000 0.00000 -0.00000 -0.00000 -0.01060 D113 0.00110 0.00000 0.00000 0.00000 0.00000 0.00110 D114 -3.13891 0.00000 0.00000 0.00000 0.00000 -3.13891 D115 3.13995 0.00000 0.00000 0.00000 0.00000 3.13995 D116 -0.00006 0.00000 0.00000 0.00000 0.00000 -0.00006 D117 -0.00112 -0.00000 0.00000 -0.00000 -0.00000 -0.00112 D118 -3.13965 -0.00000 0.00000 -0.00000 -0.00000 -3.13965 D119 3.13409 -0.00000 0.00000 -0.00000 -0.00000 3.13409 D120 -0.00444 -0.00000 0.00000 -0.00000 -0.00000 -0.00444 D121 0.00269 0.00000 0.00000 0.00000 0.00000 0.00269 D122 3.14122 0.00000 0.00000 0.00000 0.00000 3.14122 D123 -3.14048 -0.00000 0.00000 -0.00000 -0.00000 -3.14048 D124 -0.00194 0.00000 0.00000 0.00000 0.00000 -0.00194 Item Value Threshold Converged? Maximum Force 0.041058 0.000002 NO RMS Force 0.002547 0.000001 NO Maximum Displacement 0.044420 0.000006 NO RMS Displacement 0.003139 0.000004 NO Predicted change in Energy=-1.965288D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.754768 -1.552415 2.612539 2 9 0 -3.554658 -0.921369 1.741578 3 9 0 -6.939449 -0.985461 -1.488432 4 8 0 -0.783866 0.305840 -1.223621 5 7 0 -2.200699 2.003614 0.785447 6 7 0 1.568654 -1.038847 0.238917 7 7 0 -1.991709 2.742838 -0.323395 8 7 0 -3.826065 3.466189 0.768693 9 7 0 8.686014 0.779896 -1.727606 10 6 0 -1.506116 -0.180255 -0.118414 11 6 0 -0.867546 -1.539540 0.287500 12 6 0 -1.385177 0.832516 1.045652 13 6 0 -2.976257 -0.397441 -0.489815 14 6 0 -0.780579 -2.489102 -0.909972 15 6 0 0.497794 -1.351821 0.898105 16 6 0 -3.934355 -0.762518 0.453900 17 6 0 -3.420869 -0.238778 -1.803001 18 6 0 2.667610 -0.933415 1.067776 19 6 0 -5.270012 -0.966150 0.154650 20 6 0 -4.752866 -0.434193 -2.157027 21 6 0 -3.303429 2.437565 1.414734 22 6 0 2.413403 -1.174101 2.390552 23 6 0 -5.652672 -0.794574 -1.167143 24 6 0 3.972305 -0.574434 0.480667 25 6 0 -2.990143 3.608730 -0.288662 26 6 0 5.155695 -0.657805 1.226361 27 6 0 4.032776 -0.140651 -0.849852 28 6 0 6.372480 -0.307844 0.663192 29 6 0 5.245288 0.210303 -1.424135 30 6 0 6.418671 0.128541 -0.666451 31 6 0 7.678940 0.490609 -1.256433 32 1 0 -1.520621 -1.972855 1.052369 33 1 0 -0.340324 1.141639 1.128699 34 1 0 -1.715010 0.405106 1.992477 35 1 0 -0.119514 -2.068320 -1.668266 36 1 0 -1.769425 -2.646714 -1.346553 37 1 0 -0.381913 -3.454624 -0.591597 38 1 0 -1.022118 1.242343 -1.340168 39 1 0 -2.695155 0.036586 -2.559190 40 1 0 -5.980217 -1.245152 0.922705 41 1 0 -5.095269 -0.312026 -3.177389 42 1 0 -3.671880 1.983079 2.323928 43 1 0 3.092126 -1.143194 3.229894 44 1 0 -3.111667 4.366785 -1.048896 45 1 0 5.132615 -1.009783 2.251963 46 1 0 3.116014 -0.080737 -1.424404 47 1 0 7.286462 -0.375424 1.242300 48 1 0 5.289565 0.548178 -2.453399 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.441615 0.000000 3 F 8.737298 4.679090 0.000000 4 O 4.531736 4.239779 6.295139 0.000000 5 N 4.971759 3.361981 6.046556 2.987676 0.000000 6 N 2.561298 5.340423 8.681843 3.079213 4.874760 7 N 5.883200 4.487018 6.303781 2.865004 1.348948 8 N 7.040610 4.502314 5.882599 4.817893 2.186601 9 N 9.337087 12.836027 15.726690 9.495124 11.239816 10 C 3.801648 2.864497 5.660955 1.406917 2.463472 11 C 2.835115 3.117218 6.350507 2.386612 3.818271 12 C 3.566847 2.875252 6.369973 2.405942 1.450604 13 C 4.987897 2.363929 4.129152 2.416537 2.827162 14 C 3.955094 4.145361 6.366099 2.812488 5.007563 15 C 1.745153 4.161622 7.819357 2.981981 4.307377 16 C 5.222216 1.351857 3.585100 3.725727 3.281307 17 C 6.217603 3.612183 3.610663 2.754283 3.635546 18 C 2.535432 6.258655 9.941453 4.324227 5.692651 19 C 6.533215 2.337260 2.342458 4.862416 4.317184 20 C 7.371108 4.107574 2.352033 4.143894 4.595064 21 C 5.815810 3.384137 5.776341 4.225324 1.341763 22 C 1.715654 6.008560 10.127089 5.047277 5.827879 23 C 7.477674 3.588648 1.339947 4.991930 4.853718 24 C 3.981692 7.639727 11.095615 5.128416 6.696656 25 C 7.005622 4.996233 6.176006 4.080550 2.086463 26 C 4.699998 8.729557 12.400402 6.496877 7.835439 27 C 4.972581 8.055692 11.023212 4.851711 6.791781 28 C 6.075162 10.004368 13.501707 7.426302 8.880157 29 C 6.290205 9.420268 12.243438 6.033244 7.971257 30 C 6.757011 10.313496 13.429670 7.226232 8.939656 31 C 8.190668 11.712193 14.694553 8.464887 10.201262 32 H 2.790753 2.391220 6.065831 3.303845 4.043026 33 H 3.264803 3.868277 7.410964 2.535487 2.078898 34 H 3.211879 2.281840 6.430021 3.349652 2.061078 35 H 4.399525 4.974208 6.907708 2.505137 5.189671 36 H 4.821147 3.962376 5.432222 3.115127 5.133904 37 H 3.895759 4.682669 7.064159 3.834333 5.915792 38 H 5.156732 4.537903 6.324547 0.973337 2.546925 39 H 6.416672 4.489212 4.495012 2.347183 3.911558 40 H 6.950538 2.580451 2.607901 5.832182 4.985787 41 H 8.323747 5.190473 2.589805 4.773590 5.426306 42 H 5.672586 2.964573 5.832951 4.872253 2.128783 43 H 2.451903 6.814985 11.086928 6.079211 6.625082 44 H 7.961932 5.995628 6.594820 4.684065 3.127180 45 H 4.426059 8.702701 12.638269 6.986794 8.062799 46 H 4.902880 7.431551 10.096284 3.924133 6.123349 47 H 6.776864 10.866333 14.498468 8.466114 9.791565 48 H 7.116221 9.898367 12.362523 6.201423 8.289299 6 7 8 9 10 6 N 0.000000 7 N 5.224320 0.000000 8 N 7.048334 2.254053 0.000000 9 N 7.604725 10.947088 13.038398 0.000000 10 C 3.212332 2.970234 4.411993 10.362958 0.000000 11 C 2.487595 4.469418 5.834528 10.035485 1.555698 12 C 3.588585 2.427241 3.601510 10.446177 1.547701 13 C 4.647437 3.295206 4.151344 11.786722 1.531804 14 C 2.990332 5.402232 6.896260 10.048446 2.546320 15 C 1.295849 4.945293 6.475008 8.859206 2.534074 16 C 5.514136 4.082350 4.241791 12.900067 2.561820 17 C 5.450219 3.622397 4.528198 12.149898 2.550988 18 C 1.380517 6.095855 7.849445 6.853524 4.403894 19 C 6.839572 4.973167 4.701879 14.190216 3.854752 20 C 6.787325 4.591265 4.963042 13.500442 3.842111 21 C 6.099605 2.198839 1.322340 12.504756 3.526168 22 C 2.315476 6.489448 7.943153 7.753901 4.758705 23 C 7.360994 5.160217 5.023750 14.435754 4.321013 24 C 2.460012 6.871701 8.787728 5.378637 5.525158 25 C 6.531534 1.322061 1.355390 12.099815 4.072803 26 C 3.739934 8.065452 9.893877 4.822453 6.812944 27 C 2.839730 6.699708 8.797179 4.823949 5.587118 28 C 4.877614 8.957660 10.874961 3.500219 7.918299 29 C 4.224186 7.745934 9.884267 3.500733 6.887590 30 C 5.070025 8.814008 10.869874 2.586727 7.949714 31 C 6.473863 9.973192 12.054890 1.148864 9.279569 32 H 3.328318 4.934816 5.914283 10.930751 2.141112 33 H 3.031572 2.720200 4.205179 9.474392 2.159112 34 H 3.992796 3.302244 3.914643 11.052637 2.200487 35 H 2.747194 5.334889 7.092820 9.254900 2.808825 36 H 4.030103 5.490313 6.787608 11.009227 2.767866 37 H 3.214101 6.408737 7.849218 10.072189 3.494170 38 H 3.795976 2.055583 4.153903 9.726859 1.936678 39 H 5.212104 3.580142 4.910799 11.435692 2.723642 40 H 7.582585 5.776247 5.182743 15.040722 4.715455 41 H 7.523781 5.206684 5.608686 13.900285 4.717702 42 H 6.398633 3.226225 2.154563 13.060633 3.916067 43 H 3.358244 7.319323 8.669792 7.717945 5.769076 44 H 7.265310 2.101871 2.150597 12.349563 4.911127 45 H 4.093289 8.454030 10.123851 5.627305 7.097855 46 H 2.465549 5.939161 8.098322 5.644248 4.804123 47 H 5.842964 9.912589 11.767351 3.480496 8.899385 48 H 4.859258 7.897494 10.099078 3.480853 7.222468 11 12 13 14 15 11 C 0.000000 12 C 2.543499 0.000000 13 C 2.520966 2.530215 0.000000 14 C 1.530742 3.901686 3.061467 0.000000 15 C 1.507391 2.887677 3.860854 2.489335 0.000000 16 C 3.168086 3.064737 1.393496 3.845457 4.493166 17 C 3.547060 3.661493 1.395461 3.582261 4.887817 18 C 3.670633 4.420869 5.879336 4.268684 2.216293 19 C 4.441636 4.372759 2.449506 4.858787 5.828297 20 C 4.721570 4.816953 2.436655 4.642937 6.143721 21 C 4.798078 2.528259 3.430978 6.003423 5.392184 22 C 3.914205 4.501609 6.160207 4.777470 2.434860 23 C 5.056520 5.074977 2.789209 5.164770 6.511835 24 C 4.938917 5.567884 7.018239 5.309402 3.584803 25 C 5.598398 3.473279 4.011241 6.515501 6.179093 26 C 6.159412 6.710941 8.315149 6.569393 4.720748 27 C 5.221457 5.821873 7.022970 5.356046 4.125335 28 C 7.353652 7.850346 9.419996 7.641923 5.971349 29 C 6.584708 7.102820 8.296752 6.622857 5.511055 30 C 7.535349 8.020407 9.411298 7.664240 6.300484 31 C 8.918950 9.358137 10.719588 8.975644 7.720456 32 H 1.095123 2.808647 2.641806 2.159851 2.117423 33 H 2.859074 1.092782 3.454924 4.187158 2.640636 34 H 2.721542 1.089930 2.897689 4.204024 3.030007 35 H 2.159672 4.169185 3.513057 1.090447 2.735086 36 H 2.170104 4.239733 2.692522 1.092364 3.443184 37 H 2.162451 4.697520 4.010903 1.092030 2.723027 38 H 3.226774 2.447836 2.688987 3.763920 3.748290 39 H 3.732020 3.917197 2.133005 3.572761 4.906678 40 H 5.160383 5.044424 3.426019 5.651757 6.478936 41 H 5.602311 5.736622 3.423530 5.338294 6.998083 42 H 4.941677 2.861258 3.750722 6.230420 5.526365 43 H 4.949119 5.359159 7.156651 5.826475 3.494471 44 H 6.458074 4.456339 4.798829 7.242684 7.037150 45 H 6.335747 6.879743 8.581731 6.866737 4.840608 46 H 4.574655 5.214971 6.171670 4.609588 3.723544 47 H 8.291843 8.757574 10.407886 8.612611 6.867156 48 H 7.055573 7.541643 8.548314 6.960883 6.148467 16 17 18 19 20 16 C 0.000000 17 C 2.373093 0.000000 18 C 6.632646 6.767087 0.000000 19 C 1.383833 2.789408 7.990038 0.000000 20 C 2.755848 1.392027 8.106297 2.427812 0.000000 21 C 3.400265 4.186934 6.865653 4.128018 4.806801 22 C 6.649366 7.245650 1.368315 8.004834 8.519587 23 C 2.362503 2.386245 8.616335 1.386725 1.385422 24 C 7.908943 7.745117 1.475057 9.256358 9.116234 25 C 4.533292 4.157170 7.381136 5.130677 4.789906 26 C 9.123414 9.105497 2.508322 10.485181 10.472675 27 C 8.097016 7.514981 2.483838 9.393207 8.887203 28 C 10.318982 10.099335 3.779033 11.672172 11.477932 29 C 9.420151 8.686051 3.763261 10.698043 10.045675 30 C 10.451523 9.911772 4.266821 11.768512 11.284580 31 C 11.805262 11.137168 5.704667 13.106818 12.498646 32 H 2.765717 3.843319 4.315316 3.984631 4.807818 33 H 4.122892 4.471037 3.654754 5.449163 5.722742 34 H 2.942119 4.210724 4.674833 4.230365 5.210699 35 H 4.556503 3.776815 4.067185 5.573638 4.937329 36 H 3.388030 2.955295 5.334010 4.163174 3.801715 37 H 4.578246 4.587419 4.290642 5.535603 5.538845 38 H 3.964754 2.856911 4.913879 5.015628 4.170913 39 H 3.354534 1.083655 6.546376 3.873022 2.148847 40 H 2.153663 3.872018 8.654660 1.082655 3.413034 41 H 3.838870 2.167469 8.869602 3.400132 1.083191 42 H 3.332296 4.693739 7.090345 3.994714 5.204872 43 H 7.564555 8.280526 2.213363 8.911443 9.542825 44 H 5.407861 4.677124 8.122343 5.877684 5.193350 45 H 9.246844 9.497329 2.735759 10.612034 10.839430 46 H 7.328066 6.549744 2.671907 8.579207 7.910811 47 H 11.255139 11.132810 4.655707 12.617328 12.510168 48 H 9.759663 8.770062 4.633405 10.981793 10.094717 21 22 23 24 25 21 C 0.000000 22 C 6.832169 0.000000 23 C 4.757284 8.823990 0.000000 24 C 7.929750 2.537210 9.767493 0.000000 25 C 2.090772 7.697530 5.220141 8.158824 0.000000 26 C 9.009639 3.023585 11.071060 1.401222 9.319512 27 C 8.099102 3.767042 9.712682 1.400752 7.980863 28 C 10.085896 4.405504 12.173385 2.421822 10.193345 29 C 9.279032 4.948533 10.947207 2.421687 8.981143 30 C 10.206966 5.204260 12.116937 2.791910 10.038936 31 C 11.469011 6.617978 13.393713 4.229773 11.157446 32 H 4.770904 4.231465 4.836158 5.696900 5.925533 33 H 3.246727 3.812865 6.102529 4.686536 3.888057 34 H 2.643436 4.438035 5.189183 5.965787 4.134340 35 H 6.320222 4.867165 5.699947 4.857221 6.509433 36 H 5.985630 5.799190 4.306067 6.371856 6.460639 37 H 6.875937 4.680576 5.931949 5.329584 7.535622 38 H 3.771262 5.617853 5.061719 5.617862 3.252472 39 H 4.682603 7.215475 3.372763 7.353170 4.242939 40 H 4.579268 8.521296 2.162816 9.984887 5.828217 41 H 5.644336 9.387507 2.141177 9.781162 5.305528 42 H 1.081179 6.855866 4.881236 8.268739 3.151687 43 H 7.551143 1.079868 9.794231 2.942185 8.482630 44 H 3.134985 8.547375 5.754157 8.771423 1.080450 45 H 9.151612 2.727695 11.316316 2.161790 9.683214 46 H 7.457332 4.030260 8.801454 2.146222 7.224073 47 H 10.958486 5.069819 13.168230 3.406365 11.127710 48 H 9.611024 5.890875 11.099098 3.406490 9.088819 26 27 28 29 30 26 C 0.000000 27 C 2.416414 0.000000 28 C 1.385712 2.791321 0.000000 29 C 2.790478 1.386778 2.428162 0.000000 30 C 2.407527 2.408028 1.400184 1.399142 0.000000 31 C 3.721543 3.722675 2.455468 2.455476 1.437863 32 H 6.806823 6.149442 8.076185 7.528398 8.390625 33 H 5.783923 4.968192 6.883272 6.211553 7.066325 34 H 6.994520 6.435350 8.226955 7.756089 8.561726 35 H 6.180311 4.650507 7.119056 5.833765 6.969770 36 H 7.650682 6.339763 8.706320 7.574613 8.672341 37 H 6.464695 5.526173 7.556358 6.766846 7.687173 38 H 6.954352 5.263557 7.816431 6.352364 7.553793 39 H 8.743479 6.943940 9.629350 8.023039 9.308746 40 H 11.155525 10.228485 12.390925 11.560189 12.575567 41 H 11.162206 9.421677 12.093773 10.501135 11.792783 42 H 9.279279 8.599118 10.435303 9.833951 10.686482 43 H 2.916859 4.305142 4.248116 5.303588 5.278705 44 H 9.938440 8.449832 10.711323 9.341083 10.437257 45 H 1.084565 3.403864 2.134052 3.874919 3.386276 46 H 3.394093 1.083583 3.874817 2.149073 3.394973 47 H 2.149455 3.875396 1.084111 3.408716 2.156472 48 H 3.874654 2.150666 3.408609 1.084207 2.155031 31 32 33 34 35 31 C 0.000000 32 H 9.799549 0.000000 33 H 8.391739 3.331517 0.000000 34 H 9.940273 2.564428 1.782795 0.000000 35 H 8.217883 3.061711 4.263286 4.697285 0.000000 36 H 9.956030 2.504160 4.745611 4.523902 1.777708 37 H 8.999124 2.488960 4.907829 4.832401 1.774798 38 H 8.733872 4.038593 2.563257 3.505365 3.447148 39 H 10.465427 4.296597 4.512970 4.670564 3.443589 40 H 13.940376 4.520438 6.127610 4.696781 6.460541 41 H 12.942747 5.781636 6.577616 6.218355 5.488184 42 H 11.995315 4.679123 3.638113 2.535587 6.706023 43 H 6.620824 5.167919 4.627871 5.199710 5.929794 44 H 11.467564 6.865696 4.777429 5.186088 7.123706 45 H 4.587351 6.828769 5.986935 6.997085 6.638791 46 H 4.601625 5.586851 4.467528 5.937163 3.805074 47 H 2.673522 8.952797 7.777033 9.066338 8.135463 48 H 2.673042 8.063787 6.699199 8.297611 6.059755 36 37 38 39 40 36 H 0.000000 37 H 1.774223 0.000000 38 H 3.960211 4.799137 0.000000 39 H 3.086675 4.627208 2.395604 0.000000 40 H 4.984444 6.206117 5.990908 4.955611 0.000000 41 H 4.456900 6.227195 4.730962 2.502847 4.297049 42 H 6.206992 6.992337 4.582087 5.346744 4.208719 43 H 6.843912 5.658220 6.595699 8.270308 9.361673 44 H 7.146984 8.296693 3.770039 4.604900 6.603759 45 H 7.954056 6.668815 7.473701 9.247489 11.194523 46 H 5.518859 4.930737 4.345315 5.922093 9.466055 47 H 9.688654 8.464551 8.849791 10.688955 13.298997 48 H 7.826991 7.187099 6.446587 8.001792 11.900508 41 42 43 44 45 41 H 0.000000 42 H 6.128460 0.000000 43 H 10.429647 7.506406 0.000000 44 H 5.509668 4.167953 9.335682 0.000000 45 H 11.600617 9.299545 2.266659 10.381297 0.000000 46 H 8.399500 8.024016 4.774084 7.661949 4.294820 47 H 13.147050 11.261337 4.704514 11.655866 2.461887 48 H 10.445520 10.256183 6.323709 9.334618 4.959063 46 47 48 46 H 0.000000 47 H 4.958910 0.000000 48 H 2.485697 4.301026 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2894333 0.0617824 0.0598766 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3108.2990309917 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : TetraHydroFuran, Eps= 7.425700 Eps(inf)= 1.974025 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-44069.chk" B after Tr= -0.000428 -0.000143 0.000224 Rot= 1.000000 0.000005 0.000012 0.000010 Ang= 0.00 deg. ExpMin= 1.17D-01 ExpMax= 2.19D+04 ExpMxC= 3.30D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 1009 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 1009 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= 41314563. Iteration 1 A*A^-1 deviation from unit magnitude is 4.44D-15 for 241. Iteration 1 A*A^-1 deviation from orthogonality is 2.18D-15 for 1472 492. Iteration 1 A^-1*A deviation from unit magnitude is 4.00D-15 for 241. Iteration 1 A^-1*A deviation from orthogonality is 2.44D-15 for 3680 241. Error on total polarization charges = 0.00945 SCF Done: E(RM062X) = -1794.87981441 A.U. after 10 cycles NFock= 10 Conv=0.79D-08 -V/T= 2.0070 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000019653 -0.000012789 -0.000005912 2 9 -0.000000216 -0.000002982 -0.000000637 3 9 -0.000001928 0.000001108 -0.000000186 4 8 0.000000981 0.000003652 0.000000222 5 7 0.000005229 0.000006196 0.000010729 6 7 -0.000001507 -0.000004192 0.000004231 7 7 -0.000002393 -0.000000776 0.000003638 8 7 -0.000001350 -0.000000229 0.000003681 9 7 0.020416765 0.005867323 -0.009554160 10 6 0.000002893 -0.000003524 -0.000003127 11 6 0.000002632 -0.000001459 -0.000001629 12 6 0.000001759 -0.000006434 -0.000000815 13 6 -0.000001886 0.000009171 0.000003958 14 6 0.000002196 0.000000834 -0.000001136 15 6 -0.000013055 -0.000009147 0.000016269 16 6 0.000000173 0.000002163 0.000000698 17 6 0.000000713 -0.000004384 -0.000000193 18 6 -0.000005982 -0.000008718 0.000021917 19 6 -0.000000363 -0.000000579 -0.000000199 20 6 -0.000000942 0.000001870 0.000000613 21 6 -0.000001715 -0.000005967 -0.000000440 22 6 0.000004569 0.000011599 -0.000015875 23 6 0.000001369 0.000000865 0.000000381 24 6 0.000056456 0.000016525 -0.000028123 25 6 -0.000001223 -0.000000161 0.000004727 26 6 -0.000093571 -0.000023073 -0.000001557 27 6 -0.000059724 -0.000018070 0.000067839 28 6 0.000007051 0.000078996 -0.000239181 29 6 0.000211593 -0.000013524 0.000138526 30 6 -0.000510714 -0.000144668 0.000234030 31 6 -0.019978996 -0.005736873 0.009347737 32 1 -0.000007117 0.000001400 -0.000006396 33 1 -0.000000499 -0.000000361 -0.000000469 34 1 0.000004078 -0.000003460 0.000001285 35 1 -0.000001625 0.000002779 -0.000002887 36 1 -0.000000911 -0.000000794 -0.000002425 37 1 0.000002038 0.000001287 -0.000003877 38 1 -0.000003751 -0.000000887 -0.000000880 39 1 -0.000000315 0.000003422 0.000000989 40 1 0.000000165 -0.000001389 -0.000000233 41 1 -0.000000645 0.000003030 0.000000578 42 1 0.000001379 -0.000001953 0.000003948 43 1 0.000000073 -0.000002064 -0.000004704 44 1 -0.000000517 0.000001084 0.000005829 45 1 -0.000010230 -0.000007750 0.000003331 46 1 -0.000007801 -0.000001154 0.000005013 47 1 0.000005877 -0.000001172 0.000001106 48 1 0.000000644 0.000005226 -0.000006237 ------------------------------------------------------------------- Cartesian Forces: Max 0.020416765 RMS 0.002716326 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.023292164 RMS 0.001444993 Search for a local minimum. Step number 236 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 63 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Use linear search instead of GDIIS. Skip linear search -- no minimum in search direction. Steepest descent instead of Quadratic search. Steepest descent step scaled to max of 0.05000. Iteration 1 RMS(Cart)= 0.00313741 RMS(Int)= 0.00000013 Iteration 2 RMS(Cart)= 0.00000037 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29786 -0.00001 0.00000 -0.00002 -0.00002 3.29784 R2 3.24212 0.00002 0.00000 0.00005 0.00005 3.24216 R3 2.55464 -0.00000 0.00000 -0.00000 -0.00000 2.55464 R4 2.53213 0.00000 0.00000 0.00000 0.00000 2.53214 R5 2.65869 0.00000 0.00000 0.00000 0.00000 2.65869 R6 1.83934 -0.00000 0.00000 -0.00000 -0.00000 1.83934 R7 2.54914 -0.00000 0.00000 -0.00000 -0.00000 2.54914 R8 2.74124 0.00000 0.00000 0.00001 0.00001 2.74125 R9 2.53556 -0.00000 0.00000 -0.00000 -0.00000 2.53556 R10 2.44880 0.00001 0.00000 0.00003 0.00003 2.44883 R11 2.60880 0.00001 0.00000 0.00002 0.00002 2.60882 R12 2.49833 0.00000 0.00000 0.00000 0.00000 2.49833 R13 2.49886 0.00000 0.00000 0.00000 0.00000 2.49886 R14 2.56132 -0.00000 0.00000 -0.00000 -0.00000 2.56131 R15 2.17104 0.02329 0.00000 0.05000 0.05000 2.22104 R16 2.93984 0.00000 0.00000 0.00000 0.00000 2.93984 R17 2.92473 -0.00000 0.00000 -0.00000 -0.00000 2.92473 R18 2.89469 0.00000 0.00000 0.00000 0.00000 2.89469 R19 2.89268 -0.00000 0.00000 -0.00000 -0.00000 2.89268 R20 2.84856 0.00000 0.00000 0.00001 0.00001 2.84856 R21 2.06948 0.00000 0.00000 0.00000 0.00000 2.06948 R22 2.06506 -0.00000 0.00000 -0.00000 -0.00000 2.06506 R23 2.05967 -0.00000 0.00000 -0.00000 -0.00000 2.05967 R24 2.63333 0.00000 0.00000 0.00000 0.00000 2.63333 R25 2.63704 -0.00000 0.00000 -0.00000 -0.00000 2.63704 R26 2.06065 -0.00000 0.00000 -0.00000 -0.00000 2.06065 R27 2.06427 0.00000 0.00000 0.00000 0.00000 2.06427 R28 2.06364 0.00000 0.00000 0.00000 0.00000 2.06364 R29 2.61507 0.00000 0.00000 0.00000 0.00000 2.61507 R30 2.63055 0.00000 0.00000 0.00000 0.00000 2.63055 R31 2.04781 0.00000 0.00000 0.00000 0.00000 2.04781 R32 2.58574 -0.00001 0.00000 -0.00002 -0.00002 2.58573 R33 2.78745 0.00004 0.00000 0.00009 0.00009 2.78755 R34 2.62053 -0.00000 0.00000 -0.00000 -0.00000 2.62053 R35 2.04592 0.00000 0.00000 0.00000 0.00000 2.04592 R36 2.61807 -0.00000 0.00000 -0.00000 -0.00000 2.61807 R37 2.04693 0.00000 0.00000 0.00000 0.00000 2.04693 R38 2.04313 -0.00000 0.00000 -0.00000 -0.00000 2.04313 R39 2.04065 -0.00000 0.00000 -0.00001 -0.00001 2.04065 R40 2.64793 -0.00007 0.00000 -0.00015 -0.00015 2.64777 R41 2.64704 -0.00007 0.00000 -0.00015 -0.00015 2.64689 R42 2.04175 0.00000 0.00000 0.00000 0.00000 2.04175 R43 2.61862 0.00009 0.00000 0.00019 0.00019 2.61880 R44 2.04953 0.00001 0.00000 0.00002 0.00002 2.04955 R45 2.62063 0.00009 0.00000 0.00019 0.00019 2.62082 R46 2.04768 0.00000 0.00000 0.00001 0.00001 2.04768 R47 2.64597 -0.00017 0.00000 -0.00037 -0.00037 2.64560 R48 2.04867 0.00001 0.00000 0.00001 0.00001 2.04869 R49 2.64400 -0.00018 0.00000 -0.00038 -0.00038 2.64362 R50 2.04885 0.00001 0.00000 0.00001 0.00001 2.04887 R51 2.71717 0.00050 0.00000 0.00107 0.00107 2.71824 A1 1.56070 -0.00000 0.00000 -0.00001 -0.00001 1.56069 A2 1.87636 -0.00000 0.00000 -0.00000 -0.00000 1.87636 A3 2.09758 0.00000 0.00000 0.00000 0.00000 2.09759 A4 1.91305 -0.00000 0.00000 -0.00000 -0.00000 1.91305 A5 2.26401 -0.00000 0.00000 -0.00000 -0.00000 2.26401 A6 1.95073 0.00001 0.00000 0.00003 0.00003 1.95076 A7 1.79294 0.00000 0.00000 0.00000 0.00000 1.79294 A8 1.79177 -0.00000 0.00000 -0.00000 -0.00000 1.79177 A9 1.87144 0.00000 0.00000 0.00000 0.00000 1.87144 A10 1.90142 0.00000 0.00000 0.00000 0.00000 1.90142 A11 1.92966 -0.00000 0.00000 -0.00000 -0.00000 1.92966 A12 1.92137 -0.00000 0.00000 -0.00000 -0.00000 1.92136 A13 1.91063 0.00000 0.00000 0.00000 0.00000 1.91063 A14 1.92851 0.00000 0.00000 0.00000 0.00000 1.92851 A15 1.94037 -0.00000 0.00000 -0.00000 -0.00000 1.94037 A16 1.94838 0.00000 0.00000 0.00000 0.00000 1.94838 A17 1.85790 -0.00000 0.00000 -0.00000 -0.00000 1.85790 A18 1.92056 0.00000 0.00000 0.00000 0.00000 1.92056 A19 1.91219 -0.00000 0.00000 -0.00000 -0.00000 1.91219 A20 1.88232 -0.00000 0.00000 -0.00000 -0.00000 1.88232 A21 1.92777 0.00000 0.00000 0.00000 0.00000 1.92777 A22 1.89948 0.00000 0.00000 0.00000 0.00000 1.89948 A23 1.87788 -0.00000 0.00000 -0.00000 -0.00000 1.87788 A24 1.89334 -0.00000 0.00000 -0.00000 -0.00000 1.89334 A25 1.95316 -0.00000 0.00000 -0.00000 -0.00000 1.95316 A26 1.91161 -0.00000 0.00000 -0.00000 -0.00000 1.91161 A27 2.13272 0.00000 0.00000 0.00000 0.00000 2.13273 A28 2.11511 -0.00000 0.00000 -0.00000 -0.00000 2.11511 A29 2.03535 -0.00000 0.00000 -0.00000 -0.00000 2.03535 A30 1.91672 -0.00000 0.00000 -0.00000 -0.00000 1.91672 A31 1.92914 0.00000 0.00000 0.00000 0.00000 1.92915 A32 1.91892 -0.00000 0.00000 -0.00000 -0.00000 1.91892 A33 1.90343 -0.00000 0.00000 -0.00000 -0.00000 1.90343 A34 1.89927 0.00000 0.00000 0.00000 0.00000 1.89927 A35 1.89592 -0.00000 0.00000 -0.00000 -0.00000 1.89592 A36 1.98867 -0.00000 0.00000 -0.00001 -0.00001 1.98866 A37 2.11414 -0.00000 0.00000 -0.00000 -0.00000 2.11414 A38 2.18037 0.00000 0.00000 0.00001 0.00001 2.18038 A39 2.07459 0.00000 0.00000 0.00000 0.00000 2.07459 A40 2.04855 -0.00000 0.00000 -0.00000 -0.00000 2.04854 A41 2.16002 0.00000 0.00000 0.00000 0.00000 2.16002 A42 2.12733 0.00000 0.00000 0.00000 0.00000 2.12733 A43 2.06257 -0.00000 0.00000 -0.00000 -0.00000 2.06257 A44 2.09325 0.00000 0.00000 0.00000 0.00000 2.09325 A45 2.00324 -0.00002 0.00000 -0.00004 -0.00004 2.00320 A46 2.07570 0.00001 0.00000 0.00003 0.00003 2.07572 A47 2.20422 0.00001 0.00000 0.00001 0.00001 2.20423 A48 2.04233 0.00000 0.00000 0.00000 0.00000 2.04233 A49 2.11491 -0.00000 0.00000 -0.00000 -0.00000 2.11491 A50 2.12595 -0.00000 0.00000 -0.00000 -0.00000 2.12594 A51 2.06721 0.00000 0.00000 0.00000 0.00000 2.06721 A52 2.12494 0.00000 0.00000 0.00000 0.00000 2.12494 A53 2.09104 -0.00000 0.00000 -0.00000 -0.00000 2.09104 A54 1.92546 0.00000 0.00000 0.00000 0.00000 1.92546 A55 2.13947 -0.00000 0.00000 -0.00000 -0.00000 2.13947 A56 2.21823 -0.00000 0.00000 -0.00000 -0.00000 2.21823 A57 1.92141 0.00001 0.00000 0.00002 0.00002 1.92144 A58 2.10991 -0.00000 0.00000 -0.00001 -0.00001 2.10990 A59 2.25183 -0.00001 0.00000 -0.00002 -0.00002 2.25181 A60 2.06681 0.00000 0.00000 0.00000 0.00000 2.06681 A61 2.08225 0.00000 0.00000 0.00000 0.00000 2.08225 A62 2.13413 -0.00000 0.00000 -0.00000 -0.00000 2.13413 A63 2.11847 0.00002 0.00000 0.00004 0.00004 2.11851 A64 2.08474 0.00003 0.00000 0.00007 0.00007 2.08481 A65 2.07997 -0.00005 0.00000 -0.00011 -0.00011 2.07986 A66 2.00136 -0.00000 0.00000 -0.00000 -0.00000 2.00136 A67 2.12466 0.00000 0.00000 0.00000 0.00000 2.12466 A68 2.15715 -0.00000 0.00000 -0.00000 -0.00000 2.15715 A69 2.10631 -0.00001 0.00000 -0.00001 -0.00001 2.10629 A70 2.09969 -0.00001 0.00000 -0.00002 -0.00002 2.09967 A71 2.07712 0.00001 0.00000 0.00003 0.00003 2.07715 A72 2.10536 -0.00001 0.00000 -0.00001 -0.00001 2.10535 A73 2.07630 -0.00001 0.00000 -0.00001 -0.00001 2.07629 A74 2.10152 0.00001 0.00000 0.00003 0.00003 2.10155 A75 2.08704 0.00005 0.00000 0.00011 0.00011 2.08715 A76 2.10303 -0.00003 0.00000 -0.00005 -0.00005 2.10297 A77 2.09310 -0.00003 0.00000 -0.00006 -0.00006 2.09305 A78 2.08773 0.00005 0.00000 0.00011 0.00011 2.08784 A79 2.10331 -0.00003 0.00000 -0.00005 -0.00005 2.10325 A80 2.09215 -0.00003 0.00000 -0.00006 -0.00006 2.09209 A81 2.09994 -0.00004 0.00000 -0.00009 -0.00009 2.09986 A82 2.09098 0.00002 0.00000 0.00005 0.00005 2.09103 A83 2.09226 0.00002 0.00000 0.00004 0.00004 2.09230 A84 3.14138 0.00000 0.00000 0.00000 0.00000 3.14138 A85 3.14154 0.00000 0.00000 0.00000 0.00000 3.14154 D1 0.00633 0.00000 0.00000 0.00000 0.00000 0.00633 D2 -3.13700 0.00000 0.00000 0.00000 0.00000 -3.13700 D3 -0.00627 -0.00000 0.00000 -0.00000 -0.00000 -0.00627 D4 3.12699 -0.00000 0.00000 -0.00000 -0.00000 3.12699 D5 -2.89485 -0.00000 0.00000 -0.00000 -0.00000 -2.89485 D6 -0.81590 -0.00000 0.00000 -0.00001 -0.00001 -0.81591 D7 1.30658 -0.00000 0.00000 -0.00001 -0.00001 1.30657 D8 3.02907 -0.00000 0.00000 -0.00000 -0.00000 3.02906 D9 0.01431 0.00000 0.00000 0.00000 0.00000 0.01432 D10 -1.02095 0.00000 0.00000 0.00000 0.00000 -1.02095 D11 1.05579 0.00000 0.00000 0.00000 0.00000 1.05580 D12 3.12570 0.00000 0.00000 0.00000 0.00000 3.12571 D13 1.96509 -0.00000 0.00000 -0.00000 -0.00000 1.96509 D14 -2.24135 -0.00000 0.00000 -0.00000 -0.00000 -2.24135 D15 -0.17144 -0.00000 0.00000 -0.00000 -0.00000 -0.17144 D16 -0.02017 -0.00000 0.00000 -0.00000 -0.00000 -0.02017 D17 3.12804 0.00000 0.00000 0.00000 0.00000 3.12804 D18 -3.01912 0.00000 0.00000 0.00000 0.00000 -3.01911 D19 0.12910 0.00000 0.00000 0.00001 0.00001 0.12910 D20 -0.00444 -0.00000 0.00000 -0.00000 -0.00000 -0.00444 D21 3.13897 -0.00000 0.00000 -0.00000 -0.00000 3.13896 D22 -0.00060 -0.00000 0.00000 -0.00000 -0.00000 -0.00060 D23 -3.13511 0.00000 0.00000 0.00000 0.00000 -3.13511 D24 -0.00424 -0.00000 0.00000 -0.00000 -0.00000 -0.00425 D25 3.13204 -0.00000 0.00000 -0.00000 -0.00000 3.13204 D26 0.01621 0.00000 0.00000 0.00000 0.00000 0.01622 D27 -3.13238 -0.00000 0.00000 -0.00000 -0.00000 -3.13238 D28 -0.00733 -0.00000 0.00000 -0.00000 -0.00000 -0.00733 D29 3.13968 0.00000 0.00000 0.00000 0.00000 3.13968 D30 -0.92457 0.00000 0.00000 0.00001 0.00001 -0.92457 D31 1.22735 0.00001 0.00000 0.00001 0.00001 1.22736 D32 -3.00602 0.00001 0.00000 0.00001 0.00001 -3.00601 D33 -2.99063 0.00000 0.00000 0.00001 0.00001 -2.99062 D34 -0.83871 0.00001 0.00000 0.00001 0.00001 -0.83870 D35 1.21111 0.00001 0.00000 0.00001 0.00001 1.21112 D36 1.16938 0.00000 0.00000 0.00001 0.00001 1.16939 D37 -2.96188 0.00000 0.00000 0.00001 0.00001 -2.96187 D38 -0.91206 0.00000 0.00000 0.00001 0.00001 -0.91205 D39 1.29107 0.00000 0.00000 0.00000 0.00000 1.29108 D40 -0.78940 0.00000 0.00000 0.00000 0.00000 -0.78940 D41 -2.90035 0.00000 0.00000 0.00000 0.00000 -2.90035 D42 -2.94459 0.00000 0.00000 0.00000 0.00000 -2.94459 D43 1.25812 0.00000 0.00000 0.00000 0.00000 1.25813 D44 -0.85283 0.00000 0.00000 0.00001 0.00001 -0.85282 D45 -0.83210 0.00000 0.00000 0.00001 0.00001 -0.83209 D46 -2.91257 0.00000 0.00000 0.00000 0.00000 -2.91257 D47 1.25966 0.00000 0.00000 0.00001 0.00001 1.25967 D48 -3.04131 0.00000 0.00000 0.00001 0.00001 -3.04131 D49 0.10193 0.00000 0.00000 0.00001 0.00001 0.10193 D50 1.18395 0.00000 0.00000 0.00000 0.00000 1.18396 D51 -1.95599 0.00000 0.00000 0.00001 0.00001 -1.95599 D52 -0.93491 0.00000 0.00000 0.00001 0.00001 -0.93490 D53 2.20833 0.00000 0.00000 0.00001 0.00001 2.20834 D54 1.10725 -0.00000 0.00000 -0.00000 -0.00000 1.10724 D55 -0.99365 -0.00000 0.00000 -0.00000 -0.00000 -0.99365 D56 -3.08663 -0.00000 0.00000 -0.00000 -0.00000 -3.08663 D57 -1.06053 -0.00000 0.00000 -0.00000 -0.00000 -1.06053 D58 3.12176 -0.00000 0.00000 -0.00000 -0.00000 3.12176 D59 1.02879 -0.00000 0.00000 -0.00000 -0.00000 1.02878 D60 -3.12725 -0.00000 0.00000 -0.00000 -0.00000 -3.12725 D61 1.05504 -0.00000 0.00000 -0.00000 -0.00000 1.05504 D62 -1.03794 -0.00000 0.00000 -0.00000 -0.00000 -1.03794 D63 1.85957 0.00000 0.00000 0.00001 0.00001 1.85958 D64 -1.28396 0.00001 0.00000 0.00001 0.00001 -1.28395 D65 -2.26048 0.00000 0.00000 0.00001 0.00001 -2.26047 D66 0.87917 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0.00000 -0.00736 D85 0.00531 0.00000 0.00000 0.00000 0.00000 0.00531 D86 -3.12707 0.00000 0.00000 0.00000 0.00000 -3.12707 D87 3.13921 0.00000 0.00000 0.00000 0.00000 3.13921 D88 0.00683 0.00000 0.00000 0.00000 0.00000 0.00683 D89 -2.96350 0.00001 0.00000 0.00003 0.00003 -2.96347 D90 0.17821 0.00001 0.00000 0.00003 0.00003 0.17823 D91 0.18608 0.00001 0.00000 0.00003 0.00003 0.18610 D92 -2.95541 0.00001 0.00000 0.00003 0.00003 -2.95538 D93 3.14090 -0.00000 0.00000 -0.00000 -0.00000 3.14090 D94 -0.00130 0.00000 0.00000 0.00000 0.00000 -0.00130 D95 -0.00251 0.00000 0.00000 0.00000 0.00000 -0.00251 D96 3.13847 0.00000 0.00000 0.00000 0.00000 3.13847 D97 3.14015 -0.00000 0.00000 -0.00000 -0.00000 3.14015 D98 -0.00083 -0.00000 0.00000 -0.00000 -0.00000 -0.00083 D99 -0.00174 -0.00000 0.00000 -0.00000 -0.00000 -0.00174 D100 3.14047 -0.00000 0.00000 -0.00000 -0.00000 3.14047 D101 -3.13353 0.00000 0.00000 0.00000 0.00000 -3.13353 D102 0.02100 0.00000 0.00000 0.00000 0.00000 0.02100 D103 0.00796 0.00000 0.00000 0.00000 0.00000 0.00796 D104 -3.12070 0.00000 0.00000 0.00000 0.00000 -3.12070 D105 3.13513 -0.00000 0.00000 -0.00000 -0.00000 3.13513 D106 -0.00377 -0.00000 0.00000 -0.00000 -0.00000 -0.00377 D107 -0.00636 -0.00000 0.00000 -0.00000 -0.00000 -0.00636 D108 3.13793 -0.00000 0.00000 -0.00000 -0.00000 3.13793 D109 -0.00425 -0.00000 0.00000 -0.00000 -0.00000 -0.00425 D110 -3.13943 0.00000 0.00000 0.00000 0.00000 -3.13943 D111 3.12457 -0.00000 0.00000 -0.00000 -0.00000 3.12457 D112 -0.01060 -0.00000 0.00000 -0.00000 -0.00000 -0.01060 D113 0.00110 -0.00000 0.00000 -0.00000 -0.00000 0.00110 D114 -3.13891 -0.00000 0.00000 -0.00000 -0.00000 -3.13891 D115 3.13995 -0.00000 0.00000 -0.00000 -0.00000 3.13995 D116 -0.00006 -0.00000 0.00000 -0.00000 -0.00000 -0.00006 D117 -0.00112 0.00000 0.00000 0.00000 0.00000 -0.00112 D118 -3.13965 0.00000 0.00000 0.00000 0.00000 -3.13965 D119 3.13409 -0.00000 0.00000 -0.00000 -0.00000 3.13409 D120 -0.00444 0.00000 0.00000 0.00000 0.00000 -0.00444 D121 0.00269 0.00000 0.00000 0.00000 0.00000 0.00269 D122 3.14122 -0.00000 0.00000 -0.00000 -0.00000 3.14122 D123 -3.14048 0.00000 0.00000 0.00000 0.00000 -3.14048 D124 -0.00194 -0.00000 0.00000 -0.00000 -0.00000 -0.00195 Item Value Threshold Converged? Maximum Force 0.023292 0.000002 NO RMS Force 0.001445 0.000001 NO Maximum Displacement 0.044400 0.000006 NO RMS Displacement 0.003137 0.000004 NO Predicted change in Energy=-7.323513D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.753974 -1.552607 2.612832 2 9 0 -3.555365 -0.921325 1.741605 3 9 0 -6.939957 -0.985298 -1.488618 4 8 0 -0.784326 0.305694 -1.223450 5 7 0 -2.201187 2.003565 0.785526 6 7 0 1.568062 -1.039075 0.239277 7 7 0 -1.992108 2.742769 -0.323313 8 7 0 -3.826486 3.466218 0.768673 9 7 0 8.709510 0.786179 -1.737835 10 6 0 -1.506662 -0.180351 -0.118276 11 6 0 -0.868185 -1.539663 0.287696 12 6 0 -1.385735 0.832427 1.045784 13 6 0 -2.976793 -0.397466 -0.489761 14 6 0 -0.781187 -2.489241 -0.909761 15 6 0 0.497125 -1.352005 0.898393 16 6 0 -3.934971 -0.762476 0.453900 17 6 0 -3.421316 -0.238805 -1.802977 18 6 0 2.666991 -0.933684 1.068197 19 6 0 -5.270621 -0.966043 0.154570 20 6 0 -4.753302 -0.434157 -2.157084 21 6 0 -3.303929 2.437575 1.414751 22 6 0 2.412662 -1.174360 2.390943 23 6 0 -5.653189 -0.794472 -1.167251 24 6 0 3.971790 -0.574750 0.481164 25 6 0 -2.990504 3.608708 -0.288640 26 6 0 5.155088 -0.658180 1.226845 27 6 0 4.032464 -0.140954 -0.849261 28 6 0 6.371982 -0.308231 0.663657 29 6 0 5.245173 0.209947 -1.423398 30 6 0 6.418357 0.128130 -0.665782 31 6 0 7.679190 0.490280 -1.255892 32 1 0 -1.521333 -1.972937 1.052526 33 1 0 -0.340871 1.141497 1.128882 34 1 0 -1.715638 0.405043 1.992596 35 1 0 -0.120052 -2.068498 -1.668016 36 1 0 -1.770012 -2.646812 -1.346407 37 1 0 -0.382588 -3.454778 -0.591349 38 1 0 -1.022528 1.242205 -1.340025 39 1 0 -2.695540 0.036507 -2.559126 40 1 0 -5.980889 -1.244994 0.922585 41 1 0 -5.095634 -0.311992 -3.177470 42 1 0 -3.672446 1.983114 2.323930 43 1 0 3.091326 -1.143481 3.230330 44 1 0 -3.111953 4.366762 -1.048888 45 1 0 5.131947 -1.010183 2.252445 46 1 0 3.115770 -0.080958 -1.423921 47 1 0 7.285928 -0.375875 1.242828 48 1 0 5.289566 0.547848 -2.452656 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.441617 0.000000 3 F 8.737294 4.679091 0.000000 4 O 4.531745 4.239786 6.295139 0.000000 5 N 4.971758 3.361974 6.046567 2.987683 0.000000 6 N 2.561292 5.340446 8.681872 3.079237 4.874760 7 N 5.883210 4.487009 6.303779 2.865016 1.348948 8 N 7.040606 4.502292 5.882606 4.817904 2.186603 9 N 9.364229 12.862707 15.751383 9.519894 11.264665 10 C 3.801646 2.864504 5.660961 1.406918 2.463476 11 C 2.835106 3.117231 6.350514 2.386616 3.818271 12 C 3.566845 2.875258 6.369984 2.405944 1.450607 13 C 4.987891 2.363931 4.129156 2.416536 2.827167 14 C 3.955081 4.145379 6.366111 2.812485 5.007565 15 C 1.745140 4.161631 7.819366 2.981996 4.307375 16 C 5.222212 1.351857 3.585103 3.725729 3.281306 17 C 6.217595 3.612183 3.610666 2.754278 3.635559 18 C 2.535468 6.258702 9.941500 4.324268 5.692670 19 C 6.533211 2.337259 2.342460 4.862417 4.317187 20 C 7.371100 4.107574 2.352034 4.143890 4.595078 21 C 5.815799 3.384119 5.776358 4.225330 1.341763 22 C 1.715679 6.008579 10.127103 5.047289 5.827879 23 C 7.477668 3.588648 1.339949 4.991928 4.853727 24 C 3.981778 7.639823 11.095711 5.128502 6.696715 25 C 7.005628 4.996215 6.176003 4.080563 2.086465 26 C 4.700082 8.729618 12.400438 6.496894 7.835460 27 C 4.972660 8.055849 11.023416 4.851904 6.791899 28 C 6.075341 10.004503 13.501793 7.426359 8.880229 29 C 6.290359 9.420535 12.243784 6.033573 7.971492 30 C 6.757176 10.313681 13.429868 7.226421 8.939804 31 C 8.191400 11.712935 14.695270 8.465591 10.201925 32 H 2.790745 2.391234 6.065832 3.303847 4.043026 33 H 3.264811 3.868287 7.410972 2.535485 2.078901 34 H 3.211864 2.281851 6.430039 3.349652 2.061080 35 H 4.399514 4.974223 6.907721 2.505132 5.189672 36 H 4.821137 3.962399 5.432235 3.115122 5.133912 37 H 3.895742 4.682689 7.064171 3.834331 5.915792 38 H 5.156744 4.537904 6.324541 0.973335 2.546934 39 H 6.416664 4.489212 4.495014 2.347175 3.911573 40 H 6.950535 2.580449 2.607902 5.832184 4.985787 41 H 8.323739 5.190473 2.589806 4.773584 5.426322 42 H 5.672564 2.964554 5.832977 4.872257 2.128781 43 H 2.451918 6.814995 11.086935 6.079222 6.625078 44 H 7.961941 5.995609 6.594810 4.684078 3.127182 45 H 4.426144 8.702772 12.638316 6.986820 8.062839 46 H 4.902980 7.431744 10.096518 3.924339 6.123474 47 H 6.777022 10.866459 14.498551 8.466171 9.791640 48 H 7.116367 9.898642 12.362894 6.201754 8.289531 6 7 8 9 10 6 N 0.000000 7 N 5.224334 0.000000 8 N 7.048338 2.254053 0.000000 9 N 7.631567 10.970585 13.062020 0.000000 10 C 3.212348 2.970240 4.411998 10.388807 0.000000 11 C 2.487615 4.469425 5.834528 10.062035 1.555698 12 C 3.588578 2.427246 3.601514 10.472089 1.547701 13 C 4.647458 3.295207 4.151348 11.812213 1.531805 14 C 2.990358 5.402239 6.896265 10.074096 2.546318 15 C 1.295864 4.945303 6.475006 8.886214 2.534078 16 C 5.514158 4.082343 4.241781 12.926134 2.561824 17 C 5.450241 3.622406 4.528216 12.174226 2.550987 18 C 1.380529 6.095885 7.849464 6.880682 4.403931 19 C 6.839597 4.973159 4.701870 14.216031 3.854756 20 C 6.787349 4.591271 4.963060 13.524507 3.842113 21 C 6.099600 2.198836 1.322342 12.529509 3.526170 22 C 2.315452 6.489459 7.943153 7.780797 4.758711 23 C 7.361020 5.160215 5.023756 14.460676 4.321016 24 C 2.460085 6.871768 8.787786 5.405745 5.525243 25 C 6.531547 1.322062 1.355389 12.122589 4.072809 26 C 3.739937 8.065473 9.893900 4.848651 6.812972 27 C 2.839861 6.699847 8.797300 4.850145 5.587289 28 C 4.877692 8.957718 10.875028 3.525470 7.918383 29 C 4.224416 7.746199 9.884506 3.525982 6.887884 30 C 5.070194 8.814167 10.870018 2.613754 7.949896 31 C 6.474593 9.973837 12.055524 1.175323 9.280291 32 H 3.328338 4.934819 5.914279 10.957600 2.141111 33 H 3.031553 2.720207 4.205186 9.500195 2.159109 34 H 3.992780 3.302247 3.914646 11.079039 2.200486 35 H 2.747218 5.334896 7.092826 9.279829 2.808822 36 H 4.030130 5.490321 6.787619 11.034447 2.767867 37 H 3.214124 6.408743 7.849221 10.097841 3.494169 38 H 3.795996 2.055598 4.153917 9.750834 1.936677 39 H 5.212124 3.580159 4.910826 11.459131 2.723639 40 H 7.582609 5.776235 5.182727 15.066895 4.715460 41 H 7.523805 5.206693 5.608712 13.923380 4.717702 42 H 6.398620 3.226222 2.154564 13.086001 3.916066 43 H 3.358218 7.319331 8.669786 7.744046 5.769079 44 H 7.265327 2.101872 2.150596 12.371023 4.911133 45 H 4.093282 8.454072 10.123895 5.652275 7.097891 46 H 2.465688 5.939292 8.098447 5.669250 4.804317 47 H 5.843025 9.912653 11.767423 3.501615 8.899464 48 H 4.859468 7.897757 10.099319 3.501969 7.222764 11 12 13 14 15 11 C 0.000000 12 C 2.543495 0.000000 13 C 2.520969 2.530218 0.000000 14 C 1.530742 3.901681 3.061472 0.000000 15 C 1.507394 2.887669 3.860858 2.489339 0.000000 16 C 3.168094 3.064742 1.393497 3.845470 4.493172 17 C 3.547059 3.661498 1.395461 3.582259 4.887821 18 C 3.670676 4.420887 5.879376 4.268724 2.216335 19 C 4.441644 4.372767 2.449507 4.858801 5.828304 20 C 4.721571 4.816960 2.436657 4.642939 6.143726 21 C 4.798074 2.528260 3.430982 6.003423 5.392175 22 C 3.914211 4.501607 6.160215 4.777471 2.434860 23 C 5.056525 5.074986 2.789211 5.164779 6.511842 24 C 4.939012 5.567946 7.018328 5.309495 3.584899 25 C 5.598404 3.473284 4.011243 6.515509 6.179100 26 C 6.159451 6.710966 8.315179 6.569417 4.720794 27 C 5.221629 5.821988 7.023156 5.356244 4.125476 28 C 7.353760 7.850433 9.420081 7.642007 5.971474 29 C 6.584992 7.103047 8.297069 6.623175 5.511294 30 C 7.535539 8.020558 9.411487 7.664437 6.300669 31 C 8.919695 9.358828 10.720309 8.976377 7.721206 32 H 1.095123 2.808647 2.641803 2.159851 2.117425 33 H 2.859069 1.092782 3.454924 4.187148 2.640628 34 H 2.721533 1.089930 2.897694 4.204017 3.029987 35 H 2.159671 4.169176 3.513062 1.090447 2.735091 36 H 2.170107 4.239734 2.692530 1.092366 3.443191 37 H 2.162450 4.697514 4.010907 1.092030 2.723028 38 H 3.226776 2.447840 2.688981 3.763915 3.748304 39 H 3.732014 3.917200 2.133004 3.572751 4.906680 40 H 5.160393 5.044431 3.426020 5.651773 6.478943 41 H 5.602310 5.736629 3.423532 5.338293 6.998088 42 H 4.941669 2.861256 3.750727 6.230418 5.526346 43 H 4.949119 5.359154 7.156653 5.826472 3.494465 44 H 6.458080 4.456344 4.798828 7.242693 7.037161 45 H 6.335785 6.879783 8.581770 6.866754 4.840648 46 H 4.574861 5.215100 6.171885 4.609823 3.723709 47 H 8.291938 8.757657 10.407967 8.612682 6.867263 48 H 7.055858 7.541865 8.548642 6.961213 6.148696 16 17 18 19 20 16 C 0.000000 17 C 2.373092 0.000000 18 C 6.632690 6.767125 0.000000 19 C 1.383834 2.789407 7.990084 0.000000 20 C 2.755848 1.392027 8.106338 2.427811 0.000000 21 C 3.400261 4.186951 6.865666 4.128020 4.806821 22 C 6.649378 7.245656 1.368307 8.004848 8.519595 23 C 2.362504 2.386246 8.616379 1.386724 1.385422 24 C 7.909036 7.745204 1.475108 9.256453 9.116323 25 C 4.533281 4.157183 7.381164 5.130664 4.789916 26 C 9.123459 9.105515 2.508326 10.485226 10.472696 27 C 8.097193 7.515183 2.483864 9.393392 8.887409 28 C 10.319090 10.099395 3.779127 11.672278 11.477995 29 C 9.420451 8.686397 3.763371 10.698357 10.046027 30 C 10.451712 9.911964 4.266952 11.768704 11.284774 31 C 11.805996 11.137869 5.705366 13.107551 12.499344 32 H 2.765721 3.843312 4.315362 3.984635 4.807813 33 H 4.122896 4.471037 3.654763 5.449169 5.722745 34 H 2.942130 4.210731 4.674842 4.230380 5.210711 35 H 4.556515 3.776816 4.067219 5.573651 4.937334 36 H 3.388048 2.955293 5.334052 4.163193 3.801718 37 H 4.578260 4.587417 4.290680 5.535617 5.538847 38 H 3.964749 2.856904 4.913916 5.015622 4.170905 39 H 3.354533 1.083656 6.546409 3.873021 2.148848 40 H 2.153664 3.872017 8.654706 1.082655 3.413033 41 H 3.838870 2.167470 8.869641 3.400131 1.083191 42 H 3.332297 4.693757 7.090349 3.994724 5.204896 43 H 7.564560 8.280527 2.213344 8.911449 9.542827 44 H 5.407847 4.677136 8.122375 5.877666 5.193355 45 H 9.246898 9.497356 2.735745 10.612089 10.839460 46 H 7.328276 6.549969 2.671928 8.579427 7.911041 47 H 11.255241 11.132870 4.655773 12.617429 12.510230 48 H 9.759975 8.770426 4.633492 10.982124 10.095093 21 22 23 24 25 21 C 0.000000 22 C 6.832162 0.000000 23 C 4.757298 8.824002 0.000000 24 C 7.929802 2.537256 9.767587 0.000000 25 C 2.090772 7.697539 5.220138 8.158888 0.000000 26 C 9.009660 3.023651 11.071094 1.401141 9.319533 27 C 8.099210 3.767041 9.712881 1.400675 7.980998 28 C 10.085972 4.405667 12.173470 2.421829 10.193401 29 C 9.279253 4.948597 10.947545 2.421695 8.981404 30 C 10.207105 5.204386 12.117132 2.791991 10.039090 31 C 11.469664 6.618666 13.394431 4.230422 11.158071 32 H 4.770898 4.231478 4.836157 5.696998 5.925533 33 H 3.246729 3.812864 6.102534 4.686586 3.888065 34 H 2.643436 4.438024 5.189198 5.965842 4.134343 35 H 6.320222 4.867162 5.699957 4.857306 6.509443 36 H 5.985639 5.799195 4.306079 6.371950 6.460650 37 H 6.875935 4.680576 5.931958 5.329676 7.535628 38 H 3.771271 5.617867 5.061711 5.617941 3.252488 39 H 4.682623 7.215477 3.372763 7.353250 4.242963 40 H 4.579263 8.521312 2.162816 9.984983 5.828198 41 H 5.644361 9.387513 2.141176 9.781248 5.305544 42 H 1.081179 6.855850 4.881257 8.268785 3.151686 43 H 7.551130 1.079865 9.794236 2.942208 8.482635 44 H 3.134985 8.547388 5.754148 8.771489 1.080450 45 H 9.151653 2.727754 11.316360 2.161713 9.683257 46 H 7.457452 4.030270 8.801683 2.146147 7.224201 47 H 10.958564 5.069957 13.168312 3.406346 11.127774 48 H 9.611246 5.890927 11.099458 3.406473 9.089081 26 27 28 29 30 26 C 0.000000 27 C 2.416200 0.000000 28 C 1.385812 2.791101 0.000000 29 C 2.790259 1.386877 2.427758 0.000000 30 C 2.407523 2.408020 1.399989 1.398942 0.000000 31 C 3.722100 3.723227 2.455826 2.455827 1.438431 32 H 6.806877 6.149603 8.076316 7.528664 8.390813 33 H 5.783943 4.968278 6.883352 6.211747 7.066463 34 H 6.994548 6.435444 8.227055 7.756286 8.561865 35 H 6.180317 4.650717 7.119111 5.834105 6.969967 36 H 7.650705 6.339968 8.706399 7.574946 8.672540 37 H 6.464723 5.526357 7.556454 6.767141 7.687368 38 H 6.954367 5.263736 7.816480 6.352682 7.553975 39 H 8.743485 6.944146 9.629388 8.023395 9.308935 40 H 11.155577 10.228664 12.391044 11.560491 12.575758 41 H 11.162219 9.421888 12.093820 10.501498 11.792975 42 H 9.279300 8.599212 10.435387 9.834151 10.686611 43 H 2.916948 4.305097 4.248312 5.303584 5.278808 44 H 9.938459 8.449973 10.711367 9.341355 10.437413 45 H 1.084573 3.403675 2.134167 3.874708 3.386245 46 H 3.393901 1.083587 3.874603 2.149181 3.394934 47 H 2.149518 3.875184 1.084118 3.408318 2.156267 48 H 3.874444 2.150729 3.408211 1.084214 2.154821 31 32 33 34 35 31 C 0.000000 32 H 9.800299 0.000000 33 H 8.392414 3.331519 0.000000 34 H 9.940963 2.564425 1.782794 0.000000 35 H 8.218599 3.061710 4.263270 4.697274 0.000000 36 H 9.956755 2.504162 4.745607 4.523905 1.777708 37 H 8.999854 2.488960 4.907818 4.832392 1.774798 38 H 8.734550 4.038594 2.563259 3.505368 3.447143 39 H 10.466105 4.296586 4.512967 4.670568 3.443583 40 H 13.941115 4.520444 6.127618 4.696797 6.460556 41 H 12.943424 5.781628 6.577619 6.218367 5.488186 42 H 11.995972 4.679113 3.638112 2.535584 6.706020 43 H 6.621470 5.167925 4.627870 5.199694 5.929788 44 H 11.468162 6.865696 4.777438 5.186091 7.123718 45 H 4.587839 6.828824 5.986973 6.997128 6.638790 46 H 4.602103 5.587048 4.467613 5.937281 3.805318 47 H 2.673664 8.952914 7.777111 9.066432 8.135510 48 H 2.673175 8.064057 6.699377 8.297804 6.060107 36 37 38 39 40 36 H 0.000000 37 H 1.774223 0.000000 38 H 3.960204 4.799134 0.000000 39 H 3.086662 4.627198 2.395597 0.000000 40 H 4.984466 6.206135 5.990902 4.955610 0.000000 41 H 4.456897 6.227193 4.730954 2.502848 4.297048 42 H 6.207000 6.992331 4.582094 5.346763 4.208724 43 H 6.843912 5.658215 6.595713 8.270307 9.361681 44 H 7.146994 8.296702 3.770055 4.604924 6.603734 45 H 7.954076 6.668831 7.473730 9.247504 11.194587 46 H 5.519101 4.930958 4.345493 5.922315 9.466270 47 H 9.688722 8.464631 8.849844 10.688995 13.299111 48 H 7.827342 7.187406 6.446907 8.002170 11.900827 41 42 43 44 45 41 H 0.000000 42 H 6.128489 0.000000 43 H 10.429649 7.506382 0.000000 44 H 5.509681 4.167953 9.335692 0.000000 45 H 11.600640 9.299584 2.266751 10.381340 0.000000 46 H 8.399730 8.024131 4.774055 7.662075 4.294659 47 H 13.147098 11.261420 4.704686 11.655921 2.461973 48 H 10.445911 10.256385 6.323700 9.334891 4.958859 46 47 48 46 H 0.000000 47 H 4.958703 0.000000 48 H 2.485776 4.300619 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2892875 0.0617352 0.0598290 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3107.4228528216 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : TetraHydroFuran, Eps= 7.425700 Eps(inf)= 1.974025 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-44069.chk" B after Tr= 0.000428 0.000145 -0.000221 Rot= 1.000000 -0.000005 -0.000012 -0.000010 Ang= -0.00 deg. ExpMin= 1.17D-01 ExpMax= 2.19D+04 ExpMxC= 3.30D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 1009 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 1009 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= 41359107. Iteration 1 A*A^-1 deviation from unit magnitude is 4.22D-15 for 250. Iteration 1 A*A^-1 deviation from orthogonality is 2.33D-15 for 3355 1640. Iteration 1 A^-1*A deviation from unit magnitude is 4.22D-15 for 250. Iteration 1 A^-1*A deviation from orthogonality is 3.20D-15 for 820 242. Error on total polarization charges = 0.00946 SCF Done: E(RM062X) = -1794.87932468 A.U. after 10 cycles NFock= 10 Conv=0.84D-08 -V/T= 2.0070 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000038726 0.000000655 0.000002602 2 9 0.000002050 -0.000003156 -0.000000167 3 9 0.000002772 0.000001687 0.000001063 4 8 0.000004322 -0.000002098 0.000005119 5 7 0.000007587 0.000003168 0.000011705 6 7 0.000003317 0.000006664 -0.000011962 7 7 -0.000000307 -0.000001205 0.000000740 8 7 0.000000881 -0.000004112 0.000005947 9 7 -0.035992191 -0.010333363 0.016836968 10 6 0.000001298 0.000003429 -0.000005198 11 6 -0.000001113 -0.000002164 -0.000004004 12 6 -0.000001549 -0.000002674 -0.000001975 13 6 -0.000002791 0.000005685 0.000005597 14 6 0.000006929 -0.000002670 -0.000001707 15 6 0.000019181 0.000000875 -0.000018097 16 6 -0.000001868 0.000002258 0.000000079 17 6 0.000001012 -0.000004193 -0.000001679 18 6 0.000013616 0.000001323 -0.000043743 19 6 0.000000843 -0.000000365 0.000000361 20 6 0.000000616 0.000002471 0.000000250 21 6 -0.000005711 -0.000003670 0.000001209 22 6 -0.000012091 -0.000002160 0.000027488 23 6 -0.000002659 0.000000270 -0.000000208 24 6 -0.000100252 -0.000023333 0.000046848 25 6 0.000000209 -0.000000801 0.000003998 26 6 0.000168553 0.000017888 -0.000007654 27 6 0.000101774 0.000057908 -0.000114487 28 6 -0.000012414 -0.000137350 0.000418280 29 6 -0.000373757 0.000029259 -0.000246161 30 6 0.000899898 0.000257727 -0.000414920 31 6 0.035218722 0.010116388 -0.016476904 32 1 -0.000005662 0.000001565 -0.000005812 33 1 0.000000099 0.000002035 -0.000000574 34 1 0.000002450 -0.000003197 0.000002089 35 1 -0.000002084 0.000003113 -0.000003547 36 1 0.000000551 0.000001057 0.000000301 37 1 0.000001520 0.000001130 -0.000004632 38 1 -0.000004560 0.000002073 -0.000001198 39 1 -0.000000979 0.000003280 0.000000441 40 1 0.000000338 -0.000001347 -0.000000167 41 1 -0.000000300 0.000003105 0.000000754 42 1 0.000001008 -0.000001800 0.000004168 43 1 0.000001725 -0.000003725 0.000003307 44 1 -0.000000383 0.000000941 0.000005798 45 1 0.000019654 0.000002157 -0.000013138 46 1 0.000013122 0.000005911 -0.000010894 47 1 -0.000009522 -0.000000907 -0.000006796 48 1 -0.000002583 0.000000264 0.000010514 ------------------------------------------------------------------- Cartesian Forces: Max 0.035992191 RMS 0.004788156 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.041057848 RMS 0.002547133 Search for a local minimum. Step number 237 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 63 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Use linear search instead of GDIIS. Skip linear search -- no minimum in search direction. Steepest descent instead of Quadratic search. Steepest descent step scaled to max of 0.05000. Iteration 1 RMS(Cart)= 0.00313861 RMS(Int)= 0.00000014 Iteration 2 RMS(Cart)= 0.00000028 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29784 0.00002 0.00000 0.00002 0.00002 3.29786 R2 3.24216 -0.00004 0.00000 -0.00005 -0.00005 3.24212 R3 2.55464 0.00000 0.00000 0.00000 0.00000 2.55464 R4 2.53214 -0.00000 0.00000 -0.00000 -0.00000 2.53213 R5 2.65869 -0.00000 0.00000 -0.00000 -0.00000 2.65869 R6 1.83934 0.00000 0.00000 0.00000 0.00000 1.83934 R7 2.54914 0.00000 0.00000 0.00000 0.00000 2.54914 R8 2.74125 -0.00000 0.00000 -0.00001 -0.00001 2.74124 R9 2.53556 0.00000 0.00000 0.00000 0.00000 2.53557 R10 2.44883 -0.00002 0.00000 -0.00003 -0.00003 2.44880 R11 2.60882 -0.00002 0.00000 -0.00002 -0.00002 2.60880 R12 2.49833 -0.00000 0.00000 -0.00000 -0.00000 2.49833 R13 2.49886 -0.00000 0.00000 -0.00000 -0.00000 2.49886 R14 2.56131 0.00000 0.00000 0.00000 0.00000 2.56132 R15 2.22104 -0.04106 0.00000 -0.05000 -0.05000 2.17104 R16 2.93984 -0.00000 0.00000 -0.00000 -0.00000 2.93984 R17 2.92473 0.00000 0.00000 0.00000 0.00000 2.92473 R18 2.89469 -0.00000 0.00000 -0.00000 -0.00000 2.89469 R19 2.89268 0.00000 0.00000 0.00000 0.00000 2.89268 R20 2.84856 -0.00000 0.00000 -0.00001 -0.00001 2.84856 R21 2.06948 -0.00000 0.00000 -0.00000 -0.00000 2.06948 R22 2.06506 0.00000 0.00000 0.00000 0.00000 2.06506 R23 2.05967 0.00000 0.00000 0.00000 0.00000 2.05967 R24 2.63333 -0.00000 0.00000 -0.00000 -0.00000 2.63333 R25 2.63704 0.00000 0.00000 0.00000 0.00000 2.63704 R26 2.06065 0.00000 0.00000 0.00000 0.00000 2.06065 R27 2.06427 -0.00000 0.00000 -0.00000 -0.00000 2.06427 R28 2.06364 -0.00000 0.00000 -0.00000 -0.00000 2.06364 R29 2.61507 -0.00000 0.00000 -0.00000 -0.00000 2.61507 R30 2.63055 -0.00000 0.00000 -0.00000 -0.00000 2.63055 R31 2.04781 -0.00000 0.00000 -0.00000 -0.00000 2.04781 R32 2.58573 0.00001 0.00000 0.00002 0.00002 2.58574 R33 2.78755 -0.00008 0.00000 -0.00010 -0.00010 2.78745 R34 2.62053 0.00000 0.00000 0.00000 0.00000 2.62053 R35 2.04592 -0.00000 0.00000 -0.00000 -0.00000 2.04592 R36 2.61807 0.00000 0.00000 0.00000 0.00000 2.61807 R37 2.04693 -0.00000 0.00000 -0.00000 -0.00000 2.04693 R38 2.04313 0.00000 0.00000 0.00000 0.00000 2.04313 R39 2.04065 0.00000 0.00000 0.00001 0.00001 2.04065 R40 2.64777 0.00013 0.00000 0.00015 0.00015 2.64793 R41 2.64689 0.00012 0.00000 0.00015 0.00015 2.64704 R42 2.04175 -0.00000 0.00000 -0.00000 -0.00000 2.04175 R43 2.61880 -0.00016 0.00000 -0.00019 -0.00019 2.61862 R44 2.04955 -0.00001 0.00000 -0.00002 -0.00002 2.04953 R45 2.62082 -0.00015 0.00000 -0.00019 -0.00019 2.62063 R46 2.04768 -0.00001 0.00000 -0.00001 -0.00001 2.04768 R47 2.64560 0.00030 0.00000 0.00037 0.00037 2.64597 R48 2.04869 -0.00001 0.00000 -0.00001 -0.00001 2.04867 R49 2.64362 0.00031 0.00000 0.00038 0.00038 2.64400 R50 2.04887 -0.00001 0.00000 -0.00001 -0.00001 2.04885 R51 2.71824 -0.00088 0.00000 -0.00107 -0.00107 2.71717 A1 1.56069 0.00000 0.00000 0.00001 0.00001 1.56070 A2 1.87636 -0.00000 0.00000 -0.00000 -0.00000 1.87636 A3 2.09759 -0.00000 0.00000 -0.00000 -0.00000 2.09758 A4 1.91305 0.00000 0.00000 0.00000 0.00000 1.91305 A5 2.26401 0.00000 0.00000 0.00000 0.00000 2.26401 A6 1.95076 -0.00002 0.00000 -0.00003 -0.00003 1.95073 A7 1.79294 -0.00000 0.00000 -0.00000 -0.00000 1.79294 A8 1.79177 0.00000 0.00000 0.00000 0.00000 1.79177 A9 1.87144 -0.00000 0.00000 -0.00000 -0.00000 1.87144 A10 1.90142 -0.00000 0.00000 -0.00000 -0.00000 1.90142 A11 1.92966 0.00000 0.00000 0.00000 0.00000 1.92966 A12 1.92136 0.00000 0.00000 0.00000 0.00000 1.92137 A13 1.91063 -0.00000 0.00000 -0.00000 -0.00000 1.91063 A14 1.92851 -0.00000 0.00000 -0.00000 -0.00000 1.92851 A15 1.94037 0.00000 0.00000 0.00000 0.00000 1.94037 A16 1.94838 -0.00000 0.00000 -0.00000 -0.00000 1.94838 A17 1.85790 0.00000 0.00000 0.00000 0.00000 1.85790 A18 1.92056 -0.00000 0.00000 -0.00000 -0.00000 1.92056 A19 1.91219 -0.00000 0.00000 -0.00000 -0.00000 1.91219 A20 1.88232 0.00000 0.00000 0.00000 0.00000 1.88232 A21 1.92777 -0.00000 0.00000 -0.00000 -0.00000 1.92777 A22 1.89948 -0.00000 0.00000 -0.00000 -0.00000 1.89948 A23 1.87788 0.00000 0.00000 0.00000 0.00000 1.87788 A24 1.89334 0.00000 0.00000 0.00000 0.00000 1.89334 A25 1.95316 0.00000 0.00000 0.00000 0.00000 1.95317 A26 1.91161 -0.00000 0.00000 -0.00000 -0.00000 1.91161 A27 2.13273 -0.00000 0.00000 -0.00000 -0.00000 2.13272 A28 2.11511 0.00000 0.00000 0.00000 0.00000 2.11511 A29 2.03535 0.00000 0.00000 0.00000 0.00000 2.03535 A30 1.91672 0.00000 0.00000 0.00000 0.00000 1.91672 A31 1.92915 -0.00000 0.00000 -0.00000 -0.00000 1.92914 A32 1.91892 0.00000 0.00000 0.00000 0.00000 1.91892 A33 1.90343 0.00000 0.00000 0.00000 0.00000 1.90343 A34 1.89927 -0.00000 0.00000 -0.00000 -0.00000 1.89927 A35 1.89592 0.00000 0.00000 0.00000 0.00000 1.89592 A36 1.98866 0.00001 0.00000 0.00001 0.00001 1.98867 A37 2.11414 0.00000 0.00000 0.00000 0.00000 2.11414 A38 2.18038 -0.00001 0.00000 -0.00001 -0.00001 2.18037 A39 2.07459 -0.00000 0.00000 -0.00000 -0.00000 2.07459 A40 2.04854 0.00000 0.00000 0.00000 0.00000 2.04855 A41 2.16002 -0.00000 0.00000 -0.00000 -0.00000 2.16002 A42 2.12733 -0.00000 0.00000 -0.00000 -0.00000 2.12733 A43 2.06257 0.00000 0.00000 0.00000 0.00000 2.06257 A44 2.09325 0.00000 0.00000 0.00000 0.00000 2.09325 A45 2.00320 0.00003 0.00000 0.00004 0.00004 2.00324 A46 2.07572 -0.00002 0.00000 -0.00003 -0.00003 2.07570 A47 2.20423 -0.00001 0.00000 -0.00001 -0.00001 2.20422 A48 2.04233 -0.00000 0.00000 -0.00000 -0.00000 2.04233 A49 2.11491 0.00000 0.00000 0.00000 0.00000 2.11491 A50 2.12594 0.00000 0.00000 0.00000 0.00000 2.12595 A51 2.06721 -0.00000 0.00000 -0.00000 -0.00000 2.06721 A52 2.12494 -0.00000 0.00000 -0.00000 -0.00000 2.12494 A53 2.09104 0.00000 0.00000 0.00000 0.00000 2.09104 A54 1.92546 -0.00000 0.00000 -0.00000 -0.00000 1.92546 A55 2.13947 0.00000 0.00000 0.00000 0.00000 2.13947 A56 2.21823 0.00000 0.00000 0.00000 0.00000 2.21823 A57 1.92144 -0.00002 0.00000 -0.00002 -0.00002 1.92141 A58 2.10990 0.00001 0.00000 0.00001 0.00001 2.10991 A59 2.25181 0.00001 0.00000 0.00002 0.00002 2.25183 A60 2.06681 -0.00000 0.00000 -0.00000 -0.00000 2.06681 A61 2.08225 -0.00000 0.00000 -0.00000 -0.00000 2.08225 A62 2.13413 0.00000 0.00000 0.00000 0.00000 2.13413 A63 2.11851 -0.00004 0.00000 -0.00004 -0.00004 2.11847 A64 2.08481 -0.00006 0.00000 -0.00007 -0.00007 2.08474 A65 2.07986 0.00009 0.00000 0.00011 0.00011 2.07997 A66 2.00136 0.00000 0.00000 0.00000 0.00000 2.00136 A67 2.12466 -0.00000 0.00000 -0.00000 -0.00000 2.12466 A68 2.15715 0.00000 0.00000 0.00000 0.00000 2.15715 A69 2.10629 0.00001 0.00000 0.00001 0.00001 2.10630 A70 2.09967 0.00001 0.00000 0.00002 0.00002 2.09969 A71 2.07715 -0.00002 0.00000 -0.00003 -0.00003 2.07712 A72 2.10535 0.00001 0.00000 0.00001 0.00001 2.10536 A73 2.07629 0.00001 0.00000 0.00001 0.00001 2.07630 A74 2.10155 -0.00002 0.00000 -0.00003 -0.00003 2.10152 A75 2.08715 -0.00009 0.00000 -0.00011 -0.00011 2.08704 A76 2.10297 0.00004 0.00000 0.00005 0.00005 2.10303 A77 2.09305 0.00005 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0.00000 0.02100 D103 0.00796 0.00000 0.00000 0.00000 0.00000 0.00796 D104 -3.12070 0.00000 0.00000 0.00000 0.00000 -3.12070 D105 3.13513 -0.00000 0.00000 -0.00000 -0.00000 3.13512 D106 -0.00377 -0.00000 0.00000 -0.00000 -0.00000 -0.00377 D107 -0.00636 -0.00000 0.00000 -0.00000 -0.00000 -0.00636 D108 3.13793 -0.00000 0.00000 -0.00000 -0.00000 3.13793 D109 -0.00425 0.00000 0.00000 0.00000 0.00000 -0.00425 D110 -3.13943 0.00000 0.00000 0.00000 0.00000 -3.13943 D111 3.12457 -0.00000 0.00000 -0.00000 -0.00000 3.12457 D112 -0.01060 -0.00000 0.00000 -0.00000 -0.00000 -0.01060 D113 0.00110 0.00000 0.00000 0.00000 0.00000 0.00110 D114 -3.13891 0.00000 0.00000 0.00000 0.00000 -3.13891 D115 3.13995 0.00000 0.00000 0.00000 0.00000 3.13995 D116 -0.00006 0.00000 0.00000 0.00000 0.00000 -0.00006 D117 -0.00112 -0.00000 0.00000 -0.00000 -0.00000 -0.00112 D118 -3.13965 -0.00000 0.00000 -0.00000 -0.00000 -3.13965 D119 3.13409 -0.00000 0.00000 -0.00000 -0.00000 3.13409 D120 -0.00444 -0.00000 0.00000 -0.00000 -0.00000 -0.00445 D121 0.00269 0.00000 0.00000 0.00000 0.00000 0.00269 D122 3.14122 0.00000 0.00000 0.00000 0.00000 3.14122 D123 -3.14048 -0.00000 0.00000 -0.00000 -0.00000 -3.14048 D124 -0.00195 0.00000 0.00000 0.00000 0.00000 -0.00194 Item Value Threshold Converged? Maximum Force 0.041058 0.000002 NO RMS Force 0.002547 0.000001 NO Maximum Displacement 0.044420 0.000006 NO RMS Displacement 0.003139 0.000004 NO Predicted change in Energy=-1.965255D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.754762 -1.552450 2.612531 2 9 0 -3.554644 -0.921325 1.741593 3 9 0 -6.939464 -0.985450 -1.488386 4 8 0 -0.783871 0.305815 -1.223650 5 7 0 -2.200671 2.003617 0.785422 6 7 0 1.568649 -1.038852 0.238915 7 7 0 -1.991699 2.742825 -0.323434 8 7 0 -3.826037 3.466193 0.768674 9 7 0 8.686004 0.779952 -1.727570 10 6 0 -1.506112 -0.180264 -0.118430 11 6 0 -0.867550 -1.539551 0.287490 12 6 0 -1.385151 0.832517 1.045624 13 6 0 -2.976259 -0.397442 -0.489814 14 6 0 -0.780586 -2.489119 -0.909978 15 6 0 0.497788 -1.351837 0.898098 16 6 0 -3.934352 -0.762494 0.453916 17 6 0 -3.420881 -0.238802 -1.802999 18 6 0 2.667603 -0.933428 1.067777 19 6 0 -5.270013 -0.966120 0.154682 20 6 0 -4.752883 -0.434213 -2.157011 21 6 0 -3.303392 2.437577 1.414719 22 6 0 2.413396 -1.174130 2.390549 23 6 0 -5.652683 -0.794567 -1.167112 24 6 0 3.972298 -0.574434 0.480674 25 6 0 -2.990132 3.608718 -0.288697 26 6 0 5.155692 -0.657850 1.226356 27 6 0 4.032763 -0.140593 -0.849826 28 6 0 6.372476 -0.307874 0.663195 29 6 0 5.245274 0.210376 -1.424101 30 6 0 6.418663 0.128570 -0.666429 31 6 0 7.678931 0.490653 -1.256403 32 1 0 -1.520631 -1.972859 1.052359 33 1 0 -0.340294 1.141636 1.128651 34 1 0 -1.714969 0.405118 1.992459 35 1 0 -0.119519 -2.068341 -1.668273 36 1 0 -1.769432 -2.646730 -1.346558 37 1 0 -0.381922 -3.454639 -0.591599 38 1 0 -1.022123 1.242316 -1.340207 39 1 0 -2.695171 0.036541 -2.559200 40 1 0 -5.980214 -1.245101 0.922749 41 1 0 -5.095293 -0.312064 -3.177372 42 1 0 -3.671828 1.983103 2.323925 43 1 0 3.092118 -1.143229 3.229893 44 1 0 -3.111666 4.366764 -1.048939 45 1 0 5.132615 -1.009877 2.251941 46 1 0 3.115998 -0.080646 -1.424370 47 1 0 7.286461 -0.375489 1.242294 48 1 0 5.289548 0.548296 -2.453351 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.441602 0.000000 3 F 8.737283 4.679090 0.000000 4 O 4.531757 4.239778 6.295139 0.000000 5 N 4.971772 3.361962 6.046559 2.987678 0.000000 6 N 2.561298 5.340410 8.681843 3.079216 4.874737 7 N 5.883224 4.486996 6.303771 2.865005 1.348948 8 N 7.040618 4.502282 5.882590 4.817895 2.186601 9 N 9.337086 12.836000 15.726700 9.495119 11.239759 10 C 3.801657 2.864496 5.660955 1.406917 2.463472 11 C 2.835115 3.117224 6.350504 2.386613 3.818270 12 C 3.566860 2.875245 6.369977 2.405942 1.450604 13 C 4.987895 2.363929 4.129152 2.416537 2.827162 14 C 3.955086 4.145383 6.366110 2.812482 5.007563 15 C 1.745153 4.161614 7.819352 2.981992 4.307372 16 C 5.222206 1.351857 3.585100 3.725727 3.281298 17 C 6.217601 3.612183 3.610663 2.754283 3.635557 18 C 2.535432 6.258636 9.941449 4.324238 5.692631 19 C 6.533201 2.337260 2.342458 4.862416 4.317178 20 C 7.371101 4.107574 2.352033 4.143894 4.595074 21 C 5.815812 3.384110 5.776344 4.225326 1.341763 22 C 1.715654 6.008540 10.127079 5.047295 5.827875 23 C 7.477662 3.588649 1.339947 4.991930 4.853720 24 C 3.981691 7.639705 11.095615 5.128421 6.696623 25 C 7.005641 4.996203 6.175990 4.080551 2.086463 26 C 4.699998 8.729538 12.400401 6.496891 7.835427 27 C 4.972580 8.055665 11.023217 4.851700 6.791714 28 C 6.075162 10.004348 13.501709 7.426311 8.880134 29 C 6.290203 9.420240 12.243446 6.033232 7.971186 30 C 6.757010 10.313471 13.429676 7.226230 8.939608 31 C 8.190667 11.712167 14.694562 8.464883 10.201208 32 H 2.790751 2.391229 6.065815 3.303844 4.043027 33 H 3.264834 3.868275 7.410966 2.535483 2.078899 34 H 3.211874 2.281838 6.430031 3.349651 2.061078 35 H 4.399522 4.974225 6.907724 2.505129 5.189668 36 H 4.821140 3.962408 5.432237 3.115117 5.133909 37 H 3.895744 4.682694 7.064169 3.834328 5.915792 38 H 5.156760 4.537895 6.324541 0.973337 2.546930 39 H 6.416676 4.489212 4.495012 2.347184 3.911575 40 H 6.950519 2.580451 2.607901 5.832182 4.985777 41 H 8.323741 5.190473 2.589805 4.773590 5.426320 42 H 5.672577 2.964548 5.832963 4.872256 2.128783 43 H 2.451904 6.814963 11.086915 6.079232 6.625080 44 H 7.961954 5.995597 6.594796 4.684065 3.127180 45 H 4.426060 8.702687 12.638264 6.986815 8.062810 46 H 4.902878 7.431522 10.096290 3.924107 6.123259 47 H 6.776864 10.866315 14.498469 8.466128 9.791556 48 H 7.116219 9.898336 12.362535 6.201401 8.289209 6 7 8 9 10 6 N 0.000000 7 N 5.224308 0.000000 8 N 7.048312 2.254053 0.000000 9 N 7.604726 10.947046 13.038339 0.000000 10 C 3.212324 2.970231 4.411989 10.362943 0.000000 11 C 2.487594 4.469417 5.834522 10.035485 1.555698 12 C 3.588556 2.427241 3.601510 10.446125 1.547701 13 C 4.647433 3.295197 4.151336 11.786716 1.531804 14 C 2.990340 5.402228 6.896258 10.048463 2.546320 15 C 1.295849 4.945296 6.475000 8.859206 2.534074 16 C 5.514129 4.082333 4.241768 12.900055 2.561820 17 C 5.450220 3.622399 4.528205 12.149906 2.550988 18 C 1.380517 6.095851 7.849426 6.853523 4.403890 19 C 6.839567 4.973149 4.701856 14.190210 3.854752 20 C 6.787327 4.591265 4.963047 13.500455 3.842111 21 C 6.099578 2.198839 1.322340 12.504692 3.526166 22 C 2.315476 6.489461 7.943148 7.753899 4.758707 23 C 7.360993 5.160207 5.023741 14.435760 4.321012 24 C 2.460012 6.871685 8.787698 5.378636 5.525149 25 C 6.531521 1.322061 1.355390 12.099769 4.072798 26 C 3.739931 8.065460 9.893870 4.822453 6.812942 27 C 2.839733 6.699652 8.797112 4.823949 5.587097 28 C 4.877612 8.957657 10.874942 3.500219 7.918294 29 C 4.224188 7.745873 9.884194 3.500733 6.887568 30 C 5.070025 8.813975 10.869826 2.586727 7.949700 31 C 6.473863 9.973153 12.054835 1.148864 9.279554 32 H 3.328319 4.934814 5.914276 10.930753 2.141111 33 H 3.031537 2.720202 4.205181 9.474327 2.159111 34 H 3.992758 3.302244 3.914644 11.052573 2.200488 35 H 2.747203 5.334882 7.092816 9.254919 2.808824 36 H 4.030109 5.490308 6.787610 11.009244 2.767867 37 H 3.214111 6.408733 7.849215 10.072213 3.494171 38 H 3.795979 2.055586 4.153906 9.726848 1.936677 39 H 5.212109 3.580154 4.910816 11.435708 2.723642 40 H 7.582578 5.776226 5.182713 15.040711 4.715455 41 H 7.523786 5.206688 5.608699 13.900308 4.717702 42 H 6.398600 3.226225 2.154563 13.060559 3.916067 43 H 3.358244 7.319340 8.669788 7.717941 5.769080 44 H 7.265301 2.101871 2.150597 12.349526 4.911121 45 H 4.093284 8.454063 10.123869 5.627306 7.097860 46 H 2.465555 5.939075 8.098231 5.644248 4.804092 47 H 5.842962 9.912600 11.767347 3.480496 8.899384 48 H 4.859261 7.897408 10.098982 3.480853 7.222441 11 12 13 14 15 11 C 0.000000 12 C 2.543499 0.000000 13 C 2.520965 2.530217 0.000000 14 C 1.530742 3.901685 3.061475 0.000000 15 C 1.507391 2.887668 3.860852 2.489335 0.000000 16 C 3.168089 3.064736 1.393496 3.845475 4.493161 17 C 3.547054 3.661499 1.395461 3.582258 4.887816 18 C 3.670633 4.420845 5.879332 4.268688 2.216293 19 C 4.441637 4.372760 2.449506 4.858804 5.828291 20 C 4.721564 4.816959 2.436655 4.642938 6.143718 21 C 4.798074 2.528259 3.430976 6.003423 5.392173 22 C 3.914205 4.501602 6.160204 4.777468 2.434860 23 C 5.056517 5.074981 2.789209 5.164780 6.511831 24 C 4.938917 5.567849 7.018234 5.309410 3.584803 25 C 5.598394 3.473279 4.011229 6.515497 6.179092 26 C 6.159409 6.710923 8.315148 6.569389 4.720746 27 C 5.221460 5.821810 7.022960 5.356073 4.125336 28 C 7.353650 7.850320 9.419994 7.641924 5.971348 29 C 6.584711 7.102756 8.296743 6.622884 5.511057 30 C 7.535349 8.020360 9.411293 7.664254 6.300484 31 C 8.918950 9.358086 10.719582 8.975660 7.720457 32 H 1.095123 2.808654 2.641797 2.159851 2.117423 33 H 2.859075 1.092782 3.454924 4.187152 2.640633 34 H 2.721539 1.089930 2.897695 4.204024 3.029986 35 H 2.159671 4.169178 3.513065 1.090447 2.735089 36 H 2.170104 4.239737 2.692533 1.092365 3.443184 37 H 2.162451 4.697518 4.010910 1.092030 2.723025 38 H 3.226775 2.447839 2.688981 3.763913 3.748303 39 H 3.732011 3.917204 2.133005 3.572748 4.906679 40 H 5.160386 5.044423 3.426019 5.651778 6.478928 41 H 5.602303 5.736629 3.423530 5.338290 6.998081 42 H 4.941673 2.861258 3.750726 6.230424 5.526347 43 H 4.949119 5.359155 7.156648 5.826473 3.494471 44 H 6.458069 4.456338 4.798814 7.242677 7.037153 45 H 6.335740 6.879745 8.581732 6.866719 4.840604 46 H 4.574661 5.214890 6.171656 4.609632 3.723547 47 H 8.291839 8.757558 10.407887 8.612604 6.867154 48 H 7.055578 7.541565 8.548301 6.960921 6.148470 16 17 18 19 20 16 C 0.000000 17 C 2.373093 0.000000 18 C 6.632636 6.767089 0.000000 19 C 1.383833 2.789408 7.990029 0.000000 20 C 2.755848 1.392027 8.106299 2.427812 0.000000 21 C 3.400251 4.186946 6.865626 4.128007 4.806813 22 C 6.649353 7.245652 1.368315 8.004820 8.519585 23 C 2.362503 2.386245 8.616332 1.386725 1.385422 24 C 7.908931 7.745121 1.475057 9.256349 9.116239 25 C 4.533268 4.157171 7.381130 5.130652 4.789904 26 C 9.123405 9.105504 2.508322 10.485173 10.472681 27 C 8.097001 7.514985 2.483838 9.393199 8.887211 28 C 10.318972 10.099343 3.779032 11.672165 11.477941 29 C 9.420136 8.686056 3.763261 10.698036 10.045685 30 C 10.451511 9.911779 4.266820 11.768505 11.284590 31 C 11.805249 11.137176 5.704666 13.106811 12.498658 32 H 2.765713 3.843303 4.315317 3.984622 4.807800 33 H 4.122891 4.471040 3.654729 5.449163 5.722745 34 H 2.942124 4.210733 4.674793 4.230373 5.210709 35 H 4.556520 3.776818 4.067192 5.573656 4.937337 36 H 3.388056 2.955290 5.334013 4.163200 3.801715 37 H 4.578264 4.587414 4.290646 5.535621 5.538843 38 H 3.964747 2.856908 4.913892 5.015621 4.170909 39 H 3.354533 1.083655 6.546384 3.873022 2.148847 40 H 2.153663 3.872018 8.654647 1.082655 3.413034 41 H 3.838870 2.167469 8.869607 3.400132 1.083191 42 H 3.332290 4.693756 7.090307 3.994712 5.204890 43 H 7.564541 8.280528 2.213363 8.911427 9.542823 44 H 5.407834 4.677121 8.122344 5.877654 5.193341 45 H 9.246836 9.497336 2.735758 10.612025 10.839433 46 H 7.328049 6.549745 2.671907 8.579198 7.910818 47 H 11.255131 11.132820 4.655706 12.617321 12.510177 48 H 9.759646 8.770066 4.633405 10.981786 10.094729 21 22 23 24 25 21 C 0.000000 22 C 6.832154 0.000000 23 C 4.757286 8.823982 0.000000 24 C 7.929710 2.537210 9.767493 0.000000 25 C 2.090772 7.697539 5.220125 8.158806 0.000000 26 C 9.009620 3.023587 11.071059 1.401222 9.319519 27 C 8.099030 3.767039 9.712683 1.400752 7.980805 28 C 10.085867 4.405504 12.173386 2.421822 10.193342 29 C 9.278956 4.948530 10.947211 2.421686 8.981079 30 C 10.206911 5.204258 12.116940 2.791910 10.038900 31 C 11.468950 6.617977 13.393718 4.229772 11.157405 32 H 4.770900 4.231464 4.836143 5.696901 5.925527 33 H 3.246728 3.812869 6.102530 4.686493 3.888060 34 H 2.643437 4.438007 5.189192 5.965738 4.134340 35 H 6.320220 4.867167 5.699962 4.857232 6.509428 36 H 5.985637 5.799188 4.306082 6.371864 6.460635 37 H 6.875937 4.680570 5.931957 5.329595 7.535617 38 H 3.771267 5.617878 5.061713 5.617867 3.252474 39 H 4.682621 7.215484 3.372763 7.353181 4.242952 40 H 4.579250 8.521277 2.162816 9.984874 5.828186 41 H 5.644354 9.387508 2.141177 9.781173 5.305533 42 H 1.081179 6.855838 4.881247 8.268690 3.151687 43 H 7.551130 1.079868 9.794220 2.942184 8.482643 44 H 3.134985 8.547391 5.754134 8.771414 1.080450 45 H 9.151616 2.727699 11.316313 2.161790 9.683247 46 H 7.457240 4.030256 8.801456 2.146222 7.223986 47 H 10.958470 5.069821 13.168231 3.406365 11.127722 48 H 9.610929 5.890872 11.099104 3.406490 9.088729 26 27 28 29 30 26 C 0.000000 27 C 2.416414 0.000000 28 C 1.385712 2.791321 0.000000 29 C 2.790478 1.386778 2.428162 0.000000 30 C 2.407527 2.408028 1.400184 1.399142 0.000000 31 C 3.721543 3.722675 2.455468 2.455476 1.437863 32 H 6.806821 6.149447 8.076185 7.528402 8.390627 33 H 5.783905 4.968109 6.883241 6.211470 7.066265 34 H 6.994484 6.435279 8.226912 7.756017 8.561667 35 H 6.180309 4.650540 7.119058 5.833797 6.969787 36 H 7.650678 6.339790 8.706321 7.574640 8.672356 37 H 6.464686 5.526213 7.556357 6.766886 7.687193 38 H 6.954372 5.263534 7.816445 6.352339 7.553787 39 H 8.743493 6.943949 9.629365 8.023050 9.308760 40 H 11.155512 10.228473 12.390912 11.560177 12.575555 41 H 11.162217 9.421692 12.093787 10.501154 11.792801 42 H 9.279246 8.599042 10.435260 9.833869 10.686418 43 H 2.916863 4.305136 4.248118 5.303582 5.278702 44 H 9.938457 8.449780 10.711331 9.341026 10.437230 45 H 1.084565 3.403864 2.134052 3.874919 3.386276 46 H 3.394093 1.083583 3.874818 2.149073 3.394973 47 H 2.149455 3.875396 1.084111 3.408716 2.156472 48 H 3.874655 2.150666 3.408609 1.084207 2.155031 31 32 33 34 35 31 C 0.000000 32 H 9.799551 0.000000 33 H 8.391676 3.331530 0.000000 34 H 9.940210 2.564436 1.782795 0.000000 35 H 8.217902 3.061710 4.263270 4.697278 0.000000 36 H 9.956046 2.504158 4.745609 4.523912 1.777708 37 H 8.999147 2.488961 4.907824 4.832401 1.774798 38 H 8.733863 4.038593 2.563257 3.505368 3.447140 39 H 10.465442 4.296579 4.512973 4.670573 3.443582 40 H 13.940365 4.520432 6.127610 4.696787 6.460562 41 H 12.942768 5.781615 6.577620 6.218367 5.488188 42 H 11.995245 4.679120 3.638113 2.535587 6.706023 43 H 6.620821 5.167919 4.627880 5.199683 5.929796 44 H 11.467531 6.865688 4.777432 5.186088 7.123699 45 H 4.587352 6.828763 5.986946 6.997068 6.638776 46 H 4.601625 5.586858 4.467420 5.937081 3.805127 47 H 2.673522 8.952795 7.777016 9.066303 8.135459 48 H 2.673042 8.063793 6.699097 8.297529 6.059798 36 37 38 39 40 36 H 0.000000 37 H 1.774223 0.000000 38 H 3.960200 4.799131 0.000000 39 H 3.086654 4.627193 2.395606 0.000000 40 H 4.984476 6.206140 5.990899 4.955611 0.000000 41 H 4.456892 6.227187 4.730960 2.502848 4.297049 42 H 6.207005 6.992339 4.582092 5.346764 4.208710 43 H 6.843909 5.658213 6.595727 8.270318 9.361650 44 H 7.146976 8.296687 3.770040 4.604909 6.603722 45 H 7.954039 6.668786 7.473734 9.247503 11.194510 46 H 5.518901 4.930799 4.345268 5.922099 9.466044 47 H 9.688648 8.464540 8.849812 10.688971 13.298985 48 H 7.827029 7.187155 6.446545 8.001802 11.900498 41 42 43 44 45 41 H 0.000000 42 H 6.128484 0.000000 43 H 10.429648 7.506377 0.000000 44 H 5.509667 4.167953 9.335703 0.000000 45 H 11.600624 9.299534 2.266671 10.381342 0.000000 46 H 8.399515 8.023924 4.774077 7.661867 4.294820 47 H 13.147064 11.261305 4.704518 11.655890 2.461888 48 H 10.445542 10.256086 6.323702 9.334531 4.959063 46 47 48 46 H 0.000000 47 H 4.958911 0.000000 48 H 2.485697 4.301026 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2894339 0.0617827 0.0598766 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3108.3003850340 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : TetraHydroFuran, Eps= 7.425700 Eps(inf)= 1.974025 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-44069.chk" B after Tr= -0.000428 -0.000143 0.000224 Rot= 1.000000 0.000005 0.000012 0.000010 Ang= 0.00 deg. ExpMin= 1.17D-01 ExpMax= 2.19D+04 ExpMxC= 3.30D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 1009 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 1009 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= 41314563. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 2538. Iteration 1 A*A^-1 deviation from orthogonality is 2.21D-15 for 3345 2820. Iteration 1 A^-1*A deviation from unit magnitude is 3.22D-15 for 3291. Iteration 1 A^-1*A deviation from orthogonality is 2.02D-15 for 1446 731. Error on total polarization charges = 0.00945 SCF Done: E(RM062X) = -1794.87981441 A.U. after 10 cycles NFock= 10 Conv=0.79D-08 -V/T= 2.0070 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000019654 -0.000012779 -0.000005909 2 9 -0.000000220 -0.000002968 -0.000000634 3 9 -0.000001927 0.000001106 -0.000000187 4 8 0.000000942 0.000003648 0.000000199 5 7 0.000005041 0.000006014 0.000010515 6 7 -0.000001503 -0.000004213 0.000004230 7 7 -0.000002352 -0.000000744 0.000003670 8 7 -0.000001338 -0.000000216 0.000003692 9 7 0.020416743 0.005867566 -0.009554029 10 6 0.000002869 -0.000003513 -0.000003101 11 6 0.000002615 -0.000001462 -0.000001626 12 6 0.000001781 -0.000006344 -0.000000728 13 6 -0.000001849 0.000009042 0.000003885 14 6 0.000002128 0.000000820 -0.000001129 15 6 -0.000013029 -0.000009071 0.000016184 16 6 0.000000184 0.000002114 0.000000688 17 6 0.000000694 -0.000004280 -0.000000174 18 6 -0.000005992 -0.000008677 0.000021919 19 6 -0.000000364 -0.000000576 -0.000000200 20 6 -0.000000941 0.000001868 0.000000612 21 6 -0.000001625 -0.000005876 -0.000000345 22 6 0.000004584 0.000011522 -0.000015885 23 6 0.000001367 0.000000871 0.000000381 24 6 0.000056458 0.000016517 -0.000028119 25 6 -0.000001213 -0.000000149 0.000004739 26 6 -0.000093573 -0.000023054 -0.000001551 27 6 -0.000059719 -0.000018098 0.000067830 28 6 0.000007051 0.000078995 -0.000239179 29 6 0.000211594 -0.000013533 0.000138524 30 6 -0.000510713 -0.000144670 0.000234028 31 6 -0.019978973 -0.005737116 0.009347610 32 1 -0.000007016 0.000001409 -0.000006306 33 1 -0.000000494 -0.000000386 -0.000000449 34 1 0.000004039 -0.000003447 0.000001278 35 1 -0.000001593 0.000002761 -0.000002872 36 1 -0.000000904 -0.000000762 -0.000002451 37 1 0.000002003 0.000001275 -0.000003872 38 1 -0.000003690 -0.000000865 -0.000000835 39 1 -0.000000314 0.000003413 0.000000986 40 1 0.000000166 -0.000001396 -0.000000236 41 1 -0.000000646 0.000003037 0.000000578 42 1 0.000001348 -0.000001989 0.000003919 43 1 0.000000068 -0.000002045 -0.000004701 44 1 -0.000000519 0.000001083 0.000005829 45 1 -0.000010231 -0.000007745 0.000003333 46 1 -0.000007801 -0.000001148 0.000005015 47 1 0.000005875 -0.000001165 0.000001109 48 1 0.000000645 0.000005225 -0.000006237 ------------------------------------------------------------------- Cartesian Forces: Max 0.020416743 RMS 0.002716325 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.023292152 RMS 0.001444992 Search for a local minimum. Step number 238 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 63 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Use linear search instead of GDIIS. Skip linear search -- no minimum in search direction. Steepest descent instead of Quadratic search. Steepest descent step scaled to max of 0.05000. Iteration 1 RMS(Cart)= 0.00313742 RMS(Int)= 0.00000013 Iteration 2 RMS(Cart)= 0.00000036 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29786 -0.00001 0.00000 -0.00002 -0.00002 3.29784 R2 3.24212 0.00002 0.00000 0.00005 0.00005 3.24216 R3 2.55464 -0.00000 0.00000 -0.00000 -0.00000 2.55464 R4 2.53213 0.00000 0.00000 0.00000 0.00000 2.53214 R5 2.65869 0.00000 0.00000 0.00000 0.00000 2.65869 R6 1.83934 -0.00000 0.00000 -0.00000 -0.00000 1.83934 R7 2.54914 -0.00000 0.00000 -0.00000 -0.00000 2.54914 R8 2.74124 0.00000 0.00000 0.00001 0.00001 2.74125 R9 2.53557 -0.00000 0.00000 -0.00000 -0.00000 2.53556 R10 2.44880 0.00001 0.00000 0.00003 0.00003 2.44883 R11 2.60880 0.00001 0.00000 0.00002 0.00002 2.60882 R12 2.49833 0.00000 0.00000 0.00000 0.00000 2.49833 R13 2.49886 0.00000 0.00000 0.00000 0.00000 2.49886 R14 2.56132 -0.00000 0.00000 -0.00000 -0.00000 2.56131 R15 2.17104 0.02329 0.00000 0.05000 0.05000 2.22104 R16 2.93984 0.00000 0.00000 0.00000 0.00000 2.93984 R17 2.92473 -0.00000 0.00000 -0.00000 -0.00000 2.92473 R18 2.89469 0.00000 0.00000 0.00000 0.00000 2.89469 R19 2.89268 -0.00000 0.00000 -0.00000 -0.00000 2.89268 R20 2.84856 0.00000 0.00000 0.00001 0.00001 2.84856 R21 2.06948 0.00000 0.00000 0.00000 0.00000 2.06948 R22 2.06506 -0.00000 0.00000 -0.00000 -0.00000 2.06506 R23 2.05967 -0.00000 0.00000 -0.00000 -0.00000 2.05967 R24 2.63333 0.00000 0.00000 0.00000 0.00000 2.63333 R25 2.63704 -0.00000 0.00000 -0.00000 -0.00000 2.63704 R26 2.06065 -0.00000 0.00000 -0.00000 -0.00000 2.06065 R27 2.06427 0.00000 0.00000 0.00000 0.00000 2.06427 R28 2.06364 0.00000 0.00000 0.00000 0.00000 2.06364 R29 2.61507 0.00000 0.00000 0.00000 0.00000 2.61507 R30 2.63055 0.00000 0.00000 0.00000 0.00000 2.63055 R31 2.04781 0.00000 0.00000 0.00000 0.00000 2.04781 R32 2.58574 -0.00001 0.00000 -0.00002 -0.00002 2.58573 R33 2.78745 0.00004 0.00000 0.00009 0.00009 2.78755 R34 2.62053 -0.00000 0.00000 -0.00000 -0.00000 2.62053 R35 2.04592 0.00000 0.00000 0.00000 0.00000 2.04592 R36 2.61807 -0.00000 0.00000 -0.00000 -0.00000 2.61807 R37 2.04693 0.00000 0.00000 0.00000 0.00000 2.04693 R38 2.04313 -0.00000 0.00000 -0.00000 -0.00000 2.04313 R39 2.04065 -0.00000 0.00000 -0.00001 -0.00001 2.04065 R40 2.64793 -0.00007 0.00000 -0.00015 -0.00015 2.64777 R41 2.64704 -0.00007 0.00000 -0.00015 -0.00015 2.64689 R42 2.04175 0.00000 0.00000 0.00000 0.00000 2.04175 R43 2.61862 0.00009 0.00000 0.00019 0.00019 2.61880 R44 2.04953 0.00001 0.00000 0.00002 0.00002 2.04955 R45 2.62063 0.00009 0.00000 0.00019 0.00019 2.62082 R46 2.04768 0.00000 0.00000 0.00001 0.00001 2.04768 R47 2.64597 -0.00017 0.00000 -0.00037 -0.00037 2.64560 R48 2.04867 0.00001 0.00000 0.00001 0.00001 2.04869 R49 2.64400 -0.00018 0.00000 -0.00038 -0.00038 2.64362 R50 2.04885 0.00001 0.00000 0.00001 0.00001 2.04887 R51 2.71717 0.00050 0.00000 0.00107 0.00107 2.71824 A1 1.56070 -0.00000 0.00000 -0.00001 -0.00001 1.56069 A2 1.87636 -0.00000 0.00000 -0.00000 -0.00000 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D121 0.00269 0.00000 0.00000 0.00000 0.00000 0.00269 D122 3.14122 -0.00000 0.00000 -0.00000 -0.00000 3.14122 D123 -3.14048 0.00000 0.00000 0.00000 0.00000 -3.14048 D124 -0.00194 -0.00000 0.00000 -0.00000 -0.00000 -0.00195 Item Value Threshold Converged? Maximum Force 0.023292 0.000002 NO RMS Force 0.001445 0.000001 NO Maximum Displacement 0.044400 0.000006 NO RMS Displacement 0.003137 0.000004 NO Predicted change in Energy=-7.323491D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.753967 -1.552642 2.612823 2 9 0 -3.555351 -0.921282 1.741620 3 9 0 -6.939972 -0.985286 -1.488571 4 8 0 -0.784330 0.305669 -1.223479 5 7 0 -2.201159 2.003568 0.785501 6 7 0 1.568056 -1.039081 0.239275 7 7 0 -1.992097 2.742757 -0.323352 8 7 0 -3.826457 3.466221 0.768654 9 7 0 8.709500 0.786235 -1.737799 10 6 0 -1.506658 -0.180360 -0.118292 11 6 0 -0.868189 -1.539673 0.287686 12 6 0 -1.385709 0.832428 1.045757 13 6 0 -2.976795 -0.397467 -0.489760 14 6 0 -0.781194 -2.489257 -0.909766 15 6 0 0.497120 -1.352021 0.898387 16 6 0 -3.934968 -0.762452 0.453916 17 6 0 -3.421328 -0.238829 -1.802976 18 6 0 2.666984 -0.933698 1.068197 19 6 0 -5.270622 -0.966014 0.154601 20 6 0 -4.753318 -0.434177 -2.157068 21 6 0 -3.303891 2.437586 1.414736 22 6 0 2.412655 -1.174389 2.390940 23 6 0 -5.653199 -0.794465 -1.167220 24 6 0 3.971783 -0.574751 0.481170 25 6 0 -2.990492 3.608697 -0.288674 26 6 0 5.155085 -0.658225 1.226840 27 6 0 4.032451 -0.140897 -0.849235 28 6 0 6.371978 -0.308262 0.663660 29 6 0 5.245159 0.210020 -1.423365 30 6 0 6.418348 0.128158 -0.665760 31 6 0 7.679181 0.490324 -1.255862 32 1 0 -1.521343 -1.972941 1.052516 33 1 0 -0.340841 1.141493 1.128834 34 1 0 -1.715599 0.405055 1.992579 35 1 0 -0.120058 -2.068519 -1.668023 36 1 0 -1.770019 -2.646827 -1.346411 37 1 0 -0.382597 -3.454794 -0.591350 38 1 0 -1.022533 1.242178 -1.340064 39 1 0 -2.695555 0.036462 -2.559136 40 1 0 -5.980885 -1.244944 0.922628 41 1 0 -5.095657 -0.312029 -3.177453 42 1 0 -3.672395 1.983138 2.323928 43 1 0 3.091318 -1.143516 3.230328 44 1 0 -3.111953 4.366740 -1.048931 45 1 0 5.131947 -1.010276 2.252424 46 1 0 3.115754 -0.080867 -1.423887 47 1 0 7.285928 -0.375941 1.242820 48 1 0 5.289549 0.547966 -2.452608 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.441603 0.000000 3 F 8.737279 4.679091 0.000000 4 O 4.531765 4.239785 6.295138 0.000000 5 N 4.971771 3.361956 6.046570 2.987685 0.000000 6 N 2.561292 5.340433 8.681872 3.079241 4.874737 7 N 5.883234 4.486987 6.303769 2.865018 1.348948 8 N 7.040613 4.502260 5.882598 4.817906 2.186603 9 N 9.364228 12.862680 15.751393 9.519889 11.264609 10 C 3.801655 2.864504 5.660960 1.406918 2.463476 11 C 2.835105 3.117238 6.350511 2.386617 3.818270 12 C 3.566857 2.875252 6.369988 2.405943 1.450607 13 C 4.987889 2.363930 4.129156 2.416536 2.827167 14 C 3.955074 4.145401 6.366121 2.812479 5.007566 15 C 1.745140 4.161622 7.819361 2.982007 4.307369 16 C 5.222202 1.351857 3.585103 3.725728 3.281297 17 C 6.217594 3.612182 3.610666 2.754279 3.635570 18 C 2.535468 6.258683 9.941496 4.324278 5.692650 19 C 6.533197 2.337259 2.342460 4.862416 4.317181 20 C 7.371093 4.107574 2.352034 4.143890 4.595087 21 C 5.815801 3.384092 5.776360 4.225333 1.341763 22 C 1.715679 6.008559 10.127093 5.047307 5.827875 23 C 7.477656 3.588648 1.339949 4.991928 4.853730 24 C 3.981778 7.639801 11.095712 5.128507 6.696682 25 C 7.005646 4.996185 6.175988 4.080564 2.086465 26 C 4.700082 8.729599 12.400437 6.496908 7.835449 27 C 4.972658 8.055823 11.023421 4.851893 6.791832 28 C 6.075341 10.004482 13.501795 7.426369 8.880207 29 C 6.290358 9.420507 12.243792 6.033560 7.971421 30 C 6.757175 10.313655 13.429874 7.226420 8.939755 31 C 8.191399 11.712909 14.695279 8.465587 10.201872 32 H 2.790743 2.391243 6.065817 3.303847 4.043027 33 H 3.264842 3.868284 7.410974 2.535481 2.078902 34 H 3.211858 2.281850 6.430049 3.349651 2.061080 35 H 4.399511 4.974240 6.907737 2.505124 5.189668 36 H 4.821130 3.962430 5.432250 3.115113 5.133917 37 H 3.895727 4.682713 7.064181 3.834326 5.915793 38 H 5.156771 4.537896 6.324534 0.973335 2.546939 39 H 6.416668 4.489212 4.495014 2.347176 3.911589 40 H 6.950516 2.580449 2.607902 5.832183 4.985776 41 H 8.323733 5.190473 2.589806 4.773584 5.426335 42 H 5.672555 2.964530 5.832989 4.872260 2.128781 43 H 2.451919 6.814973 11.086922 6.079242 6.625076 44 H 7.961964 5.995578 6.594786 4.684078 3.127182 45 H 4.426144 8.702758 12.638311 6.986841 8.062851 46 H 4.902978 7.431715 10.096524 3.924313 6.123384 47 H 6.777023 10.866441 14.498553 8.466185 9.791630 48 H 7.116365 9.898611 12.362905 6.201732 8.289441 6 7 8 9 10 6 N 0.000000 7 N 5.224321 0.000000 8 N 7.048316 2.254053 0.000000 9 N 7.631567 10.970543 13.061962 0.000000 10 C 3.212339 2.970237 4.411994 10.388792 0.000000 11 C 2.487615 4.469423 5.834523 10.062036 1.555698 12 C 3.588550 2.427245 3.601514 10.472037 1.547701 13 C 4.647454 3.295198 4.151340 11.812207 1.531805 14 C 2.990365 5.402235 6.896263 10.074113 2.546319 15 C 1.295864 4.945306 6.474998 8.886214 2.534078 16 C 5.514152 4.082325 4.241758 12.926121 2.561824 17 C 5.450243 3.622408 4.528223 12.174234 2.550987 18 C 1.380529 6.095881 7.849446 6.880681 4.403926 19 C 6.839592 4.973142 4.701848 14.216024 3.854756 20 C 6.787352 4.591270 4.963066 13.524521 3.842113 21 C 6.099573 2.198836 1.322342 12.529445 3.526168 22 C 2.315452 6.489472 7.943148 7.780796 4.758714 23 C 7.361019 5.160205 5.023747 14.460681 4.321016 24 C 2.460085 6.871752 8.787756 5.405744 5.525234 25 C 6.531533 1.322061 1.355389 12.122543 4.072805 26 C 3.739935 8.065481 9.893892 4.848651 6.812970 27 C 2.839865 6.699790 8.797233 4.850145 5.587268 28 C 4.877690 8.957715 10.875009 3.525470 7.918378 29 C 4.224418 7.746139 9.884433 3.525982 6.887862 30 C 5.070194 8.814134 10.869970 2.613754 7.949882 31 C 6.474593 9.973798 12.055469 1.175323 9.280276 32 H 3.328339 4.934817 5.914272 10.957602 2.141110 33 H 3.031519 2.720208 4.205188 9.500130 2.159109 34 H 3.992742 3.302247 3.914647 11.078975 2.200487 35 H 2.747227 5.334890 7.092823 9.279848 2.808820 36 H 4.030136 5.490317 6.787621 11.034465 2.767869 37 H 3.214134 6.408740 7.849219 10.097866 3.494169 38 H 3.795999 2.055601 4.153920 9.750823 1.936677 39 H 5.212128 3.580170 4.910842 11.459146 2.723638 40 H 7.582603 5.776214 5.182696 15.066883 4.715460 41 H 7.523810 5.206697 5.608725 13.923403 4.717702 42 H 6.398587 3.226222 2.154564 13.085928 3.916067 43 H 3.358218 7.319349 8.669783 7.744042 5.769083 44 H 7.265319 2.101871 2.150597 12.370986 4.911128 45 H 4.093277 8.454104 10.123913 5.652275 7.097897 46 H 2.465695 5.939207 8.098356 5.669250 4.804287 47 H 5.843022 9.912664 11.767419 3.501614 8.899463 48 H 4.859471 7.897672 10.099224 3.501969 7.222737 11 12 13 14 15 11 C 0.000000 12 C 2.543494 0.000000 13 C 2.520967 2.530219 0.000000 14 C 1.530742 3.901680 3.061479 0.000000 15 C 1.507394 2.887660 3.860856 2.489339 0.000000 16 C 3.168097 3.064741 1.393497 3.845488 4.493167 17 C 3.547052 3.661504 1.395461 3.582256 4.887820 18 C 3.670675 4.420863 5.879372 4.268728 2.216335 19 C 4.441645 4.372767 2.449507 4.858818 5.828298 20 C 4.721565 4.816966 2.436657 4.642940 6.143724 21 C 4.798070 2.528260 3.430980 6.003424 5.392163 22 C 3.914211 4.501600 6.160212 4.777469 2.434860 23 C 5.056522 5.074989 2.789211 5.164789 6.511837 24 C 4.939012 5.567911 7.018324 5.309503 3.584899 25 C 5.598399 3.473284 4.011231 6.515504 6.179099 26 C 6.159448 6.710949 8.315178 6.569412 4.720792 27 C 5.221632 5.821926 7.023146 5.356271 4.125478 28 C 7.353757 7.850406 9.420079 7.642007 5.971473 29 C 6.584994 7.102983 8.297059 6.623202 5.511296 30 C 7.535539 8.020511 9.411481 7.664451 6.300669 31 C 8.919695 9.358778 10.720303 8.976392 7.721206 32 H 1.095123 2.808654 2.641794 2.159851 2.117425 33 H 2.859070 1.092782 3.454924 4.187142 2.640625 34 H 2.721531 1.089930 2.897700 4.204017 3.029966 35 H 2.159671 4.169169 3.513071 1.090447 2.735093 36 H 2.170106 4.239738 2.692541 1.092366 3.443191 37 H 2.162450 4.697513 4.010914 1.092030 2.723026 38 H 3.226777 2.447843 2.688976 3.763909 3.748316 39 H 3.732006 3.917207 2.133004 3.572738 4.906681 40 H 5.160395 5.044430 3.426020 5.651794 6.478935 41 H 5.602302 5.736637 3.423532 5.338288 6.998086 42 H 4.941665 2.861256 3.750731 6.230421 5.526329 43 H 4.949119 5.359149 7.156650 5.826470 3.494465 44 H 6.458076 4.456343 4.798814 7.242686 7.037164 45 H 6.335779 6.879785 8.581772 6.866736 4.840643 46 H 4.574867 5.215019 6.171871 4.609866 3.723712 47 H 8.291934 8.757641 10.407967 8.612676 6.867261 48 H 7.055863 7.541787 8.548629 6.961250 6.148699 16 17 18 19 20 16 C 0.000000 17 C 2.373092 0.000000 18 C 6.632680 6.767128 0.000000 19 C 1.383834 2.789407 7.990074 0.000000 20 C 2.755848 1.392027 8.106340 2.427811 0.000000 21 C 3.400247 4.186963 6.865639 4.128009 4.806833 22 C 6.649366 7.245658 1.368307 8.004834 8.519593 23 C 2.362504 2.386246 8.616376 1.386725 1.385422 24 C 7.909025 7.745208 1.475108 9.256445 9.116329 25 C 4.533257 4.157184 7.381157 5.130639 4.789914 26 C 9.123450 9.105522 2.508326 10.485218 10.472702 27 C 8.097178 7.515187 2.483864 9.393384 8.887417 28 C 10.319080 10.099403 3.779127 11.672271 11.478004 29 C 9.420436 8.686401 3.763371 10.698349 10.046037 30 C 10.451699 9.911971 4.266952 11.768697 11.284784 31 C 11.805983 11.137876 5.705366 13.107544 12.499356 32 H 2.765717 3.843295 4.315363 3.984626 4.807794 33 H 4.122896 4.471040 3.654738 5.449170 5.722748 34 H 2.942135 4.210740 4.674802 4.230388 5.210721 35 H 4.556531 3.776819 4.067225 5.573669 4.937342 36 H 3.388074 2.955288 5.334055 4.163219 3.801718 37 H 4.578277 4.587412 4.290684 5.535635 5.538845 38 H 3.964742 2.856901 4.913929 5.015615 4.170901 39 H 3.354533 1.083656 6.546418 3.873021 2.148848 40 H 2.153664 3.872017 8.654693 1.082655 3.413033 41 H 3.838870 2.167470 8.869646 3.400131 1.083191 42 H 3.332291 4.693773 7.090312 3.994722 5.204914 43 H 7.564547 8.280529 2.213344 8.911433 9.542825 44 H 5.407820 4.677132 8.122375 5.877636 5.193347 45 H 9.246891 9.497363 2.735745 10.612080 10.839464 46 H 7.328259 6.549970 2.671928 8.579418 7.911048 47 H 11.255232 11.132879 4.655773 12.617422 12.510239 48 H 9.759959 8.770430 4.633492 10.982117 10.095104 21 22 23 24 25 21 C 0.000000 22 C 6.832147 0.000000 23 C 4.757299 8.823993 0.000000 24 C 7.929764 2.537255 9.767587 0.000000 25 C 2.090772 7.697548 5.220123 8.158870 0.000000 26 C 9.009641 3.023653 11.071093 1.401141 9.319540 27 C 8.099139 3.767038 9.712883 1.400675 7.980940 28 C 10.085943 4.405668 12.173471 2.421829 10.193397 29 C 9.279177 4.948594 10.947549 2.421695 8.981341 30 C 10.207050 5.204385 12.117135 2.791991 10.039054 31 C 11.469603 6.618665 13.394435 4.230421 11.158029 32 H 4.770894 4.231478 4.836142 5.696999 5.925527 33 H 3.246731 3.812868 6.102536 4.686544 3.888068 34 H 2.643437 4.437996 5.189207 5.965793 4.134343 35 H 6.320220 4.867164 5.699972 4.857317 6.509437 36 H 5.985646 5.799193 4.306094 6.371958 6.460645 37 H 6.875935 4.680570 5.931967 5.329687 7.535624 38 H 3.771275 5.617891 5.061705 5.617946 3.252490 39 H 4.682641 7.215485 3.372763 7.353261 4.242976 40 H 4.579246 8.521293 2.162816 9.984971 5.828167 41 H 5.644379 9.387514 2.141176 9.781259 5.305549 42 H 1.081179 6.855823 4.881268 8.268737 3.151686 43 H 7.551117 1.079865 9.794225 2.942207 8.482648 44 H 3.134985 8.547404 5.754126 8.771479 1.080450 45 H 9.151658 2.727759 11.316356 2.161713 9.683290 46 H 7.457361 4.030266 8.801685 2.146148 7.224115 47 H 10.958547 5.069959 13.168313 3.406346 11.127786 48 H 9.611152 5.890924 11.099464 3.406473 9.088991 26 27 28 29 30 26 C 0.000000 27 C 2.416200 0.000000 28 C 1.385812 2.791102 0.000000 29 C 2.790259 1.386877 2.427758 0.000000 30 C 2.407523 2.408020 1.399989 1.398942 0.000000 31 C 3.722100 3.723227 2.455826 2.455827 1.438431 32 H 6.806876 6.149607 8.076316 7.528669 8.390815 33 H 5.783926 4.968196 6.883322 6.211664 7.066404 34 H 6.994513 6.435374 8.227013 7.756214 8.561806 35 H 6.180315 4.650749 7.119113 5.834136 6.969984 36 H 7.650701 6.339995 8.706399 7.574974 8.672554 37 H 6.464714 5.526397 7.556454 6.767181 7.687388 38 H 6.954387 5.263713 7.816493 6.352658 7.553969 39 H 8.743498 6.944155 9.629403 8.023406 9.308948 40 H 11.155565 10.228652 12.391032 11.560479 12.575746 41 H 11.162230 9.421903 12.093834 10.501516 11.792993 42 H 9.279268 8.599136 10.435345 9.834070 10.686547 43 H 2.916952 4.305091 4.248313 5.303579 5.278805 44 H 9.938477 8.449921 10.711375 9.341298 10.437386 45 H 1.084573 3.403675 2.134168 3.874708 3.386245 46 H 3.393901 1.083587 3.874603 2.149181 3.394934 47 H 2.149518 3.875184 1.084118 3.408318 2.156267 48 H 3.874444 2.150729 3.408212 1.084214 2.154821 31 32 33 34 35 31 C 0.000000 32 H 9.800302 0.000000 33 H 8.392351 3.331532 0.000000 34 H 9.940901 2.564433 1.782794 0.000000 35 H 8.218617 3.061710 4.263254 4.697268 0.000000 36 H 9.956771 2.504160 4.745605 4.523914 1.777708 37 H 8.999877 2.488961 4.907813 4.832392 1.774798 38 H 8.734541 4.038594 2.563260 3.505371 3.447134 39 H 10.466120 4.296569 4.512970 4.670576 3.443576 40 H 13.941104 4.520439 6.127618 4.696803 6.460577 41 H 12.943445 5.781608 6.577622 6.218379 5.488190 42 H 11.995902 4.679111 3.638113 2.535585 6.706020 43 H 6.621466 5.167925 4.627879 5.199668 5.929790 44 H 11.468129 6.865688 4.777440 5.186091 7.123712 45 H 4.587839 6.828819 5.986984 6.997111 6.638775 46 H 4.602103 5.587055 4.467506 5.937199 3.805370 47 H 2.673664 8.952912 7.777095 9.066398 8.135505 48 H 2.673175 8.064063 6.699277 8.297723 6.060150 36 37 38 39 40 36 H 0.000000 37 H 1.774223 0.000000 38 H 3.960194 4.799128 0.000000 39 H 3.086642 4.627183 2.395598 0.000000 40 H 4.984497 6.206158 5.990894 4.955611 0.000000 41 H 4.456890 6.227185 4.730951 2.502849 4.297048 42 H 6.207013 6.992333 4.582099 5.346782 4.208715 43 H 6.843909 5.658208 6.595740 8.270317 9.361658 44 H 7.146986 8.296695 3.770056 4.604934 6.603697 45 H 7.954059 6.668801 7.473764 9.247517 11.194573 46 H 5.519143 4.931020 4.345446 5.922320 9.466259 47 H 9.688716 8.464619 8.849866 10.689011 13.299098 48 H 7.827380 7.187462 6.446865 8.002180 11.900817 41 42 43 44 45 41 H 0.000000 42 H 6.128512 0.000000 43 H 10.429650 7.506353 0.000000 44 H 5.509680 4.167953 9.335713 0.000000 45 H 11.600647 9.299574 2.266763 10.381384 0.000000 46 H 8.399745 8.024039 4.774048 7.661993 4.294659 47 H 13.147112 11.261389 4.704690 11.655945 2.461973 48 H 10.445933 10.256289 6.323693 9.334805 4.958859 46 47 48 46 H 0.000000 47 H 4.958704 0.000000 48 H 2.485776 4.300619 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2892881 0.0617355 0.0598290 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3107.4241931316 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : TetraHydroFuran, Eps= 7.425700 Eps(inf)= 1.974025 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-44069.chk" B after Tr= 0.000428 0.000145 -0.000221 Rot= 1.000000 -0.000005 -0.000012 -0.000010 Ang= -0.00 deg. ExpMin= 1.17D-01 ExpMax= 2.19D+04 ExpMxC= 3.30D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 1009 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 1009 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= 41359107. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 232. Iteration 1 A*A^-1 deviation from orthogonality is 2.44D-15 for 2309 1082. Iteration 1 A^-1*A deviation from unit magnitude is 2.89D-15 for 467. Iteration 1 A^-1*A deviation from orthogonality is 2.22D-15 for 2679 3. Error on total polarization charges = 0.00946 SCF Done: E(RM062X) = -1794.87932468 A.U. after 10 cycles NFock= 10 Conv=0.84D-08 -V/T= 2.0070 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000038723 0.000000666 0.000002605 2 9 0.000002046 -0.000003142 -0.000000165 3 9 0.000002773 0.000001686 0.000001061 4 8 0.000004283 -0.000002102 0.000005096 5 7 0.000007403 0.000002990 0.000011495 6 7 0.000003322 0.000006645 -0.000011963 7 7 -0.000000267 -0.000001173 0.000000771 8 7 0.000000893 -0.000004100 0.000005958 9 7 -0.035992181 -0.010333797 0.016836757 10 6 0.000001275 0.000003440 -0.000005173 11 6 -0.000001129 -0.000002167 -0.000004001 12 6 -0.000001526 -0.000002585 -0.000001890 13 6 -0.000002755 0.000005558 0.000005525 14 6 0.000006861 -0.000002684 -0.000001700 15 6 0.000019207 0.000000949 -0.000018181 16 6 -0.000001857 0.000002210 0.000000070 17 6 0.000000993 -0.000004090 -0.000001660 18 6 0.000013605 0.000001363 -0.000043740 19 6 0.000000843 -0.000000362 0.000000360 20 6 0.000000617 0.000002469 0.000000249 21 6 -0.000005622 -0.000003581 0.000001302 22 6 -0.000012075 -0.000002236 0.000027476 23 6 -0.000002660 0.000000275 -0.000000208 24 6 -0.000100248 -0.000023342 0.000046850 25 6 0.000000219 -0.000000789 0.000004009 26 6 0.000168550 0.000017906 -0.000007649 27 6 0.000101777 0.000057885 -0.000114493 28 6 -0.000012411 -0.000137380 0.000418271 29 6 -0.000373757 0.000029273 -0.000246157 30 6 0.000899896 0.000257741 -0.000414913 31 6 0.035218714 0.010116809 -0.016476696 32 1 -0.000005562 0.000001574 -0.000005723 33 1 0.000000105 0.000002010 -0.000000555 34 1 0.000002411 -0.000003184 0.000002082 35 1 -0.000002052 0.000003095 -0.000003531 36 1 0.000000558 0.000001088 0.000000275 37 1 0.000001486 0.000001118 -0.000004627 38 1 -0.000004500 0.000002094 -0.000001154 39 1 -0.000000977 0.000003271 0.000000439 40 1 0.000000339 -0.000001353 -0.000000169 41 1 -0.000000301 0.000003112 0.000000754 42 1 0.000000978 -0.000001835 0.000004139 43 1 0.000001720 -0.000003707 0.000003310 44 1 -0.000000384 0.000000939 0.000005798 45 1 0.000019654 0.000002163 -0.000013136 46 1 0.000013122 0.000005917 -0.000010892 47 1 -0.000009523 -0.000000900 -0.000006792 48 1 -0.000002582 0.000000262 0.000010514 ------------------------------------------------------------------- Cartesian Forces: Max 0.035992181 RMS 0.004788158 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.041057862 RMS 0.002547134 Search for a local minimum. Step number 239 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 63 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Use linear search instead of GDIIS. Skip linear search -- no minimum in search direction. Steepest descent instead of Quadratic search. Steepest descent step scaled to max of 0.05000. Iteration 1 RMS(Cart)= 0.00313859 RMS(Int)= 0.00000014 Iteration 2 RMS(Cart)= 0.00000041 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29784 0.00002 0.00000 0.00002 0.00002 3.29786 R2 3.24216 -0.00004 0.00000 -0.00005 -0.00005 3.24212 R3 2.55464 0.00000 0.00000 0.00000 0.00000 2.55464 R4 2.53214 -0.00000 0.00000 -0.00000 -0.00000 2.53213 R5 2.65869 -0.00000 0.00000 -0.00000 -0.00000 2.65869 R6 1.83934 0.00000 0.00000 0.00000 0.00000 1.83934 R7 2.54914 0.00000 0.00000 0.00000 0.00000 2.54914 R8 2.74125 -0.00000 0.00000 -0.00001 -0.00001 2.74124 R9 2.53556 0.00000 0.00000 0.00000 0.00000 2.53557 R10 2.44883 -0.00002 0.00000 -0.00003 -0.00003 2.44880 R11 2.60882 -0.00002 0.00000 -0.00002 -0.00002 2.60880 R12 2.49833 -0.00000 0.00000 -0.00000 -0.00000 2.49833 R13 2.49886 -0.00000 0.00000 -0.00000 -0.00000 2.49886 R14 2.56131 0.00000 0.00000 0.00000 0.00000 2.56132 R15 2.22104 -0.04106 0.00000 -0.05000 -0.05000 2.17104 R16 2.93984 -0.00000 0.00000 -0.00000 -0.00000 2.93984 R17 2.92473 0.00000 0.00000 0.00000 0.00000 2.92473 R18 2.89469 -0.00000 0.00000 -0.00000 -0.00000 2.89469 R19 2.89268 0.00000 0.00000 0.00000 0.00000 2.89268 R20 2.84856 -0.00000 0.00000 -0.00001 -0.00001 2.84856 R21 2.06948 -0.00000 0.00000 -0.00000 -0.00000 2.06948 R22 2.06506 0.00000 0.00000 0.00000 0.00000 2.06506 R23 2.05967 0.00000 0.00000 0.00000 0.00000 2.05967 R24 2.63333 -0.00000 0.00000 -0.00000 -0.00000 2.63333 R25 2.63704 0.00000 0.00000 0.00000 0.00000 2.63704 R26 2.06065 0.00000 0.00000 0.00000 0.00000 2.06065 R27 2.06427 -0.00000 0.00000 -0.00000 -0.00000 2.06427 R28 2.06364 -0.00000 0.00000 -0.00000 -0.00000 2.06364 R29 2.61507 -0.00000 0.00000 -0.00000 -0.00000 2.61507 R30 2.63055 -0.00000 0.00000 -0.00000 -0.00000 2.63055 R31 2.04781 -0.00000 0.00000 -0.00000 -0.00000 2.04781 R32 2.58573 0.00001 0.00000 0.00002 0.00002 2.58574 R33 2.78755 -0.00008 0.00000 -0.00010 -0.00010 2.78745 R34 2.62053 0.00000 0.00000 0.00000 0.00000 2.62053 R35 2.04592 -0.00000 0.00000 -0.00000 -0.00000 2.04592 R36 2.61807 0.00000 0.00000 0.00000 0.00000 2.61807 R37 2.04693 -0.00000 0.00000 -0.00000 -0.00000 2.04693 R38 2.04313 0.00000 0.00000 0.00000 0.00000 2.04313 R39 2.04065 0.00000 0.00000 0.00001 0.00001 2.04065 R40 2.64777 0.00013 0.00000 0.00015 0.00015 2.64793 R41 2.64689 0.00012 0.00000 0.00015 0.00015 2.64704 R42 2.04175 -0.00000 0.00000 -0.00000 -0.00000 2.04175 R43 2.61880 -0.00016 0.00000 -0.00019 -0.00019 2.61862 R44 2.04955 -0.00001 0.00000 -0.00002 -0.00002 2.04953 R45 2.62082 -0.00015 0.00000 -0.00019 -0.00019 2.62063 R46 2.04768 -0.00001 0.00000 -0.00001 -0.00001 2.04768 R47 2.64560 0.00030 0.00000 0.00037 0.00037 2.64597 R48 2.04869 -0.00001 0.00000 -0.00001 -0.00001 2.04867 R49 2.64362 0.00031 0.00000 0.00038 0.00038 2.64400 R50 2.04887 -0.00001 0.00000 -0.00001 -0.00001 2.04885 R51 2.71824 -0.00088 0.00000 -0.00107 -0.00107 2.71717 A1 1.56069 0.00000 0.00000 0.00001 0.00001 1.56070 A2 1.87636 -0.00000 0.00000 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-0.00000 -0.00445 D121 0.00269 0.00000 0.00000 0.00000 0.00000 0.00269 D122 3.14122 0.00000 0.00000 0.00000 0.00000 3.14122 D123 -3.14048 -0.00000 0.00000 -0.00000 -0.00000 -3.14048 D124 -0.00195 0.00000 0.00000 0.00000 0.00000 -0.00195 Item Value Threshold Converged? Maximum Force 0.041058 0.000002 NO RMS Force 0.002547 0.000001 NO Maximum Displacement 0.044420 0.000006 NO RMS Displacement 0.003139 0.000004 NO Predicted change in Energy=-1.965222D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.754755 -1.552485 2.612522 2 9 0 -3.554630 -0.921282 1.741608 3 9 0 -6.939479 -0.985438 -1.488340 4 8 0 -0.783876 0.305790 -1.223678 5 7 0 -2.200644 2.003619 0.785397 6 7 0 1.568643 -1.038857 0.238913 7 7 0 -1.991688 2.742813 -0.323473 8 7 0 -3.826009 3.466196 0.768654 9 7 0 8.685994 0.780007 -1.727534 10 6 0 -1.506109 -0.180273 -0.118446 11 6 0 -0.867555 -1.539562 0.287481 12 6 0 -1.385125 0.832519 1.045597 13 6 0 -2.976261 -0.397444 -0.489813 14 6 0 -0.780592 -2.489135 -0.909983 15 6 0 0.497783 -1.351853 0.898092 16 6 0 -3.934349 -0.762470 0.453932 17 6 0 -3.420893 -0.238826 -1.802998 18 6 0 2.667597 -0.933441 1.067777 19 6 0 -5.270014 -0.966091 0.154713 20 6 0 -4.752899 -0.434233 -2.156994 21 6 0 -3.303354 2.437588 1.414705 22 6 0 2.413389 -1.174159 2.390547 23 6 0 -5.652694 -0.794560 -1.167080 24 6 0 3.972291 -0.574434 0.480681 25 6 0 -2.990120 3.608707 -0.288731 26 6 0 5.155689 -0.657895 1.226351 27 6 0 4.032751 -0.140535 -0.849801 28 6 0 6.372472 -0.307905 0.663197 29 6 0 5.245261 0.210448 -1.424068 30 6 0 6.418654 0.128599 -0.666408 31 6 0 7.678921 0.490696 -1.256374 32 1 0 -1.520640 -1.972863 1.052349 33 1 0 -0.340265 1.141632 1.128603 34 1 0 -1.714930 0.405130 1.992442 35 1 0 -0.119525 -2.068362 -1.668280 36 1 0 -1.769439 -2.646745 -1.346563 37 1 0 -0.381931 -3.454655 -0.591599 38 1 0 -1.022129 1.242290 -1.340246 39 1 0 -2.695186 0.036496 -2.559210 40 1 0 -5.980210 -1.245052 0.922792 41 1 0 -5.095316 -0.312101 -3.177355 42 1 0 -3.671777 1.983127 2.323923 43 1 0 3.092111 -1.143264 3.229891 44 1 0 -3.111666 4.366743 -1.048982 45 1 0 5.132615 -1.009970 2.251920 46 1 0 3.115982 -0.080555 -1.424336 47 1 0 7.286461 -0.375554 1.242286 48 1 0 5.289531 0.548414 -2.453303 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.441588 0.000000 3 F 8.737268 4.679090 0.000000 4 O 4.531777 4.239777 6.295138 0.000000 5 N 4.971785 3.361944 6.046561 2.987681 0.000000 6 N 2.561298 5.340397 8.681843 3.079220 4.874713 7 N 5.883247 4.486974 6.303761 2.865006 1.348948 8 N 7.040625 4.502250 5.882581 4.817897 2.186601 9 N 9.337085 12.835973 15.726710 9.495114 11.239703 10 C 3.801666 2.864496 5.660955 1.406917 2.463472 11 C 2.835114 3.117231 6.350500 2.386614 3.818269 12 C 3.566873 2.875239 6.369980 2.405941 1.450604 13 C 4.987894 2.363929 4.129152 2.416536 2.827162 14 C 3.955079 4.145405 6.366120 2.812476 5.007564 15 C 1.745153 4.161605 7.819347 2.982003 4.307366 16 C 5.222196 1.351857 3.585100 3.725726 3.281289 17 C 6.217600 3.612182 3.610663 2.754283 3.635568 18 C 2.535432 6.258618 9.941446 4.324248 5.692611 19 C 6.533187 2.337260 2.342458 4.862415 4.317172 20 C 7.371094 4.107574 2.352033 4.143894 4.595084 21 C 5.815815 3.384083 5.776346 4.225329 1.341763 22 C 1.715654 6.008520 10.127069 5.047314 5.827871 23 C 7.477650 3.588649 1.339947 4.991930 4.853723 24 C 3.981691 7.639684 11.095616 5.128426 6.696591 25 C 7.005659 4.996174 6.175975 4.080551 2.086463 26 C 4.699998 8.729520 12.400400 6.496904 7.835415 27 C 4.972578 8.055638 11.023222 4.851688 6.791647 28 C 6.075162 10.004327 13.501711 7.426321 8.880112 29 C 6.290202 9.420212 12.243454 6.033219 7.971116 30 C 6.757009 10.313446 13.429682 7.226228 8.939559 31 C 8.190666 11.712141 14.694570 8.464880 10.201155 32 H 2.790749 2.391237 6.065800 3.303844 4.043028 33 H 3.264866 3.868272 7.410968 2.535479 2.078899 34 H 3.211868 2.281837 6.430041 3.349651 2.061079 35 H 4.399519 4.974241 6.907740 2.505121 5.189664 36 H 4.821132 3.962439 5.432251 3.115108 5.133914 37 H 3.895729 4.682718 7.064178 3.834323 5.915792 38 H 5.156787 4.537888 6.324534 0.973337 2.546935 39 H 6.416679 4.489211 4.495012 2.347184 3.911591 40 H 6.950501 2.580451 2.607901 5.832181 4.985766 41 H 8.323735 5.190473 2.589805 4.773590 5.426333 42 H 5.672568 2.964525 5.832975 4.872259 2.128783 43 H 2.451904 6.814941 11.086902 6.079252 6.625079 44 H 7.961977 5.995566 6.594773 4.684065 3.127180 45 H 4.426061 8.702673 12.638260 6.986836 8.062822 46 H 4.902875 7.431492 10.096296 3.924081 6.123169 47 H 6.776865 10.866296 14.498471 8.466141 9.791546 48 H 7.116217 9.898306 12.362546 6.201380 8.289120 6 7 8 9 10 6 N 0.000000 7 N 5.224296 0.000000 8 N 7.048291 2.254053 0.000000 9 N 7.604726 10.947004 13.038281 0.000000 10 C 3.212316 2.970228 4.411986 10.362927 0.000000 11 C 2.487594 4.469415 5.834517 10.035486 1.555698 12 C 3.588528 2.427240 3.601509 10.446073 1.547702 13 C 4.647430 3.295188 4.151328 11.786710 1.531804 14 C 2.990347 5.402224 6.896256 10.048479 2.546321 15 C 1.295849 4.945298 6.474992 8.859206 2.534075 16 C 5.514122 4.082315 4.241746 12.900042 2.561820 17 C 5.450222 3.622401 4.528212 12.149914 2.550988 18 C 1.380517 6.095847 7.849407 6.853523 4.403885 19 C 6.839563 4.973133 4.701834 14.190203 3.854752 20 C 6.787329 4.591264 4.963052 13.500469 3.842111 21 C 6.099551 2.198839 1.322340 12.504628 3.526165 22 C 2.315476 6.489474 7.943143 7.753897 4.758710 23 C 7.360992 5.160198 5.023732 14.435766 4.321012 24 C 2.460012 6.871669 8.787667 5.378636 5.525140 25 C 6.531507 1.322061 1.355390 12.099724 4.072794 26 C 3.739928 8.065468 9.893862 4.822453 6.812940 27 C 2.839737 6.699596 8.797045 4.823949 5.587076 28 C 4.877610 8.957655 10.874924 3.500219 7.918289 29 C 4.224191 7.745813 9.884122 3.500733 6.887547 30 C 5.070025 8.813942 10.869778 2.586727 7.949687 31 C 6.473863 9.973115 12.054781 1.148864 9.279539 32 H 3.328321 4.934812 5.914268 10.930756 2.141110 33 H 3.031503 2.720203 4.205184 9.474262 2.159110 34 H 3.992720 3.302245 3.914644 11.052510 2.200489 35 H 2.747213 5.334876 7.092813 9.254938 2.808822 36 H 4.030116 5.490304 6.787611 11.009262 2.767869 37 H 3.214121 6.408730 7.849213 10.072238 3.494171 38 H 3.795981 2.055588 4.153909 9.726836 1.936676 39 H 5.212113 3.580165 4.910833 11.435723 2.723641 40 H 7.582572 5.776205 5.182682 15.040699 4.715455 41 H 7.523790 5.206693 5.608713 13.900331 4.717702 42 H 6.398567 3.226225 2.154563 13.060487 3.916068 43 H 3.358244 7.319357 8.669785 7.717938 5.769084 44 H 7.265292 2.101871 2.150597 12.349489 4.911116 45 H 4.093278 8.454096 10.123887 5.627306 7.097865 46 H 2.465562 5.938990 8.098140 5.644248 4.804062 47 H 5.842959 9.912612 11.767343 3.480496 8.899383 48 H 4.859265 7.897323 10.098887 3.480853 7.222413 11 12 13 14 15 11 C 0.000000 12 C 2.543498 0.000000 13 C 2.520964 2.530218 0.000000 14 C 1.530742 3.901683 3.061482 0.000000 15 C 1.507391 2.887660 3.860849 2.489336 0.000000 16 C 3.168091 3.064735 1.393496 3.845492 4.493155 17 C 3.547048 3.661505 1.395461 3.582255 4.887815 18 C 3.670632 4.420821 5.879329 4.268692 2.216292 19 C 4.441638 4.372760 2.449506 4.858822 5.828285 20 C 4.721558 4.816965 2.436655 4.642938 6.143716 21 C 4.798070 2.528259 3.430974 6.003424 5.392161 22 C 3.914205 4.501594 6.160202 4.777466 2.434860 23 C 5.056514 5.074985 2.789209 5.164790 6.511826 24 C 4.938917 5.567814 7.018230 5.309418 3.584803 25 C 5.598390 3.473278 4.011218 6.515492 6.179091 26 C 6.159406 6.710906 8.315147 6.569384 4.720744 27 C 5.221463 5.821747 7.022950 5.356101 4.125338 28 C 7.353648 7.850294 9.419993 7.641924 5.971346 29 C 6.584714 7.102692 8.296733 6.622911 5.511058 30 C 7.535349 8.020313 9.411287 7.664268 6.300484 31 C 8.918951 9.358036 10.719576 8.975675 7.720457 32 H 1.095123 2.808661 2.641788 2.159851 2.117423 33 H 2.859077 1.092782 3.454924 4.187146 2.640630 34 H 2.721536 1.089930 2.897701 4.204024 3.029965 35 H 2.159671 4.169170 3.513074 1.090447 2.735091 36 H 2.170104 4.239741 2.692544 1.092365 3.443184 37 H 2.162451 4.697517 4.010916 1.092030 2.723023 38 H 3.226776 2.447841 2.688976 3.763907 3.748315 39 H 3.732003 3.917212 2.133005 3.572734 4.906680 40 H 5.160388 5.044422 3.426019 5.651799 6.478921 41 H 5.602295 5.736637 3.423530 5.338285 6.998079 42 H 4.941669 2.861258 3.750729 6.230427 5.526330 43 H 4.949119 5.359150 7.156645 5.826470 3.494471 44 H 6.458064 4.456338 4.798799 7.242671 7.037155 45 H 6.335734 6.879747 8.581734 6.866701 4.840599 46 H 4.574667 5.214809 6.171642 4.609675 3.723551 47 H 8.291836 8.757541 10.407887 8.612598 6.867152 48 H 7.055582 7.541488 8.548289 6.960958 6.148472 16 17 18 19 20 16 C 0.000000 17 C 2.373093 0.000000 18 C 6.632625 6.767092 0.000000 19 C 1.383833 2.789408 7.990020 0.000000 20 C 2.755848 1.392027 8.106301 2.427812 0.000000 21 C 3.400237 4.186958 6.865599 4.127997 4.806825 22 C 6.649341 7.245654 1.368315 8.004807 8.519583 23 C 2.362503 2.386245 8.616328 1.386725 1.385422 24 C 7.908920 7.745126 1.475057 9.256341 9.116245 25 C 4.533245 4.157172 7.381123 5.130627 4.789902 26 C 9.123396 9.105511 2.508321 10.485165 10.472687 27 C 8.096987 7.514988 2.483838 9.393190 8.887218 28 C 10.318962 10.099351 3.779032 11.672157 11.477949 29 C 9.420122 8.686061 3.763261 10.698028 10.045695 30 C 10.451498 9.911786 4.266820 11.768498 11.284601 31 C 11.805236 11.137184 5.704666 13.106804 12.498670 32 H 2.765708 3.843286 4.315317 3.984614 4.807782 33 H 4.122890 4.471042 3.654704 5.449163 5.722747 34 H 2.942129 4.210742 4.674753 4.230380 5.210720 35 H 4.556535 3.776821 4.067199 5.573674 4.937345 36 H 3.388083 2.955284 5.334017 4.163226 3.801715 37 H 4.578282 4.587410 4.290650 5.535638 5.538842 38 H 3.964740 2.856906 4.913904 5.015613 4.170905 39 H 3.354533 1.083655 6.546393 3.873022 2.148847 40 H 2.153663 3.872018 8.654634 1.082655 3.413034 41 H 3.838869 2.167469 8.869613 3.400132 1.083191 42 H 3.332284 4.693772 7.090270 3.994711 5.204908 43 H 7.564528 8.280530 2.213362 8.911410 9.542820 44 H 5.407807 4.677117 8.122345 5.877624 5.193333 45 H 9.246829 9.497343 2.735757 10.612017 10.839437 46 H 7.328032 6.549745 2.671907 8.579190 7.910825 47 H 11.255122 11.132829 4.655706 12.617314 12.510185 48 H 9.759630 8.770069 4.633404 10.981779 10.094741 21 22 23 24 25 21 C 0.000000 22 C 6.832140 0.000000 23 C 4.757288 8.823973 0.000000 24 C 7.929672 2.537209 9.767492 0.000000 25 C 2.090772 7.697548 5.220111 8.158788 0.000000 26 C 9.009601 3.023589 11.071058 1.401222 9.319526 27 C 8.098960 3.767036 9.712685 1.400752 7.980747 28 C 10.085838 4.405505 12.173388 2.421822 10.193338 29 C 9.278880 4.948527 10.947214 2.421686 8.981016 30 C 10.206856 5.204257 12.116943 2.791909 10.038865 31 C 11.468890 6.617975 13.393722 4.229772 11.157363 32 H 4.770896 4.231464 4.836128 5.696902 5.925520 33 H 3.246730 3.812873 6.102532 4.686451 3.888062 34 H 2.643437 4.437979 5.189202 5.965689 4.134340 35 H 6.320218 4.867169 5.699976 4.857243 6.509422 36 H 5.985644 5.799185 4.306097 6.371872 6.460631 37 H 6.875936 4.680564 5.931966 5.329607 7.535613 38 H 3.771271 5.617902 5.061707 5.617872 3.252476 39 H 4.682639 7.215492 3.372763 7.353192 4.242965 40 H 4.579233 8.521258 2.162816 9.984862 5.828156 41 H 5.644372 9.387509 2.141177 9.781183 5.305538 42 H 1.081179 6.855811 4.881258 8.268642 3.151687 43 H 7.551117 1.079868 9.794210 2.942183 8.482656 44 H 3.134985 8.547408 5.754113 8.771405 1.080450 45 H 9.151621 2.727703 11.316309 2.161789 9.683280 46 H 7.457149 4.030252 8.801457 2.146222 7.223900 47 H 10.958453 5.069823 13.168232 3.406365 11.127734 48 H 9.610834 5.890868 11.099109 3.406490 9.088640 26 27 28 29 30 26 C 0.000000 27 C 2.416415 0.000000 28 C 1.385712 2.791321 0.000000 29 C 2.790478 1.386778 2.428162 0.000000 30 C 2.407527 2.408028 1.400184 1.399142 0.000000 31 C 3.721543 3.722675 2.455468 2.455476 1.437863 32 H 6.806819 6.149451 8.076184 7.528407 8.390629 33 H 5.783888 4.968028 6.883212 6.211388 7.066207 34 H 6.994449 6.435210 8.226870 7.755946 8.561608 35 H 6.180307 4.650572 7.119061 5.833828 6.969804 36 H 7.650674 6.339816 8.706321 7.574667 8.672370 37 H 6.464677 5.526253 7.556356 6.766926 7.687214 38 H 6.954391 5.263511 7.816458 6.352314 7.553781 39 H 8.743506 6.943958 9.629380 8.023061 9.308773 40 H 11.155499 10.228462 12.390900 11.560166 12.575544 41 H 11.162227 9.421706 12.093802 10.501172 11.792819 42 H 9.279215 8.598966 10.435219 9.833789 10.686353 43 H 2.916867 4.305131 4.248119 5.303577 5.278699 44 H 9.938475 8.449729 10.711338 9.340969 10.437203 45 H 1.084565 3.403864 2.134053 3.874920 3.386277 46 H 3.394093 1.083583 3.874818 2.149073 3.394973 47 H 2.149456 3.875396 1.084111 3.408716 2.156472 48 H 3.874655 2.150666 3.408609 1.084207 2.155031 31 32 33 34 35 31 C 0.000000 32 H 9.799553 0.000000 33 H 8.391614 3.331543 0.000000 34 H 9.940149 2.564443 1.782794 0.000000 35 H 8.217920 3.061710 4.263255 4.697272 0.000000 36 H 9.956062 2.504156 4.745607 4.523921 1.777708 37 H 8.999170 2.488962 4.907819 4.832400 1.774798 38 H 8.733853 4.038593 2.563257 3.505370 3.447131 39 H 10.465457 4.296562 4.512976 4.670581 3.443576 40 H 13.940353 4.520427 6.127610 4.696793 6.460583 41 H 12.942789 5.781595 6.577623 6.218378 5.488192 42 H 11.995175 4.679118 3.638114 2.535588 6.706023 43 H 6.620818 5.167919 4.627889 5.199657 5.929797 44 H 11.467498 6.865679 4.777434 5.186088 7.123693 45 H 4.587352 6.828758 5.986957 6.997050 6.638761 46 H 4.601625 5.586865 4.467312 5.936999 3.805179 47 H 2.673522 8.952793 7.777000 9.066269 8.135455 48 H 2.673042 8.063799 6.698997 8.297448 6.059840 36 37 38 39 40 36 H 0.000000 37 H 1.774223 0.000000 38 H 3.960190 4.799126 0.000000 39 H 3.086633 4.627178 2.395607 0.000000 40 H 4.984507 6.206163 5.990891 4.955611 0.000000 41 H 4.456885 6.227180 4.730957 2.502848 4.297049 42 H 6.207018 6.992341 4.582097 5.346783 4.208702 43 H 6.843906 5.658205 6.595755 8.270328 9.361628 44 H 7.146967 8.296681 3.770041 4.604919 6.603686 45 H 7.954022 6.668756 7.473768 9.247516 11.194496 46 H 5.518942 4.930862 4.345221 5.922104 9.466032 47 H 9.688642 8.464528 8.849834 10.688987 13.298973 48 H 7.827067 7.187210 6.446503 8.001811 11.900487 41 42 43 44 45 41 H 0.000000 42 H 6.128507 0.000000 43 H 10.429649 7.506349 0.000000 44 H 5.509666 4.167953 9.335725 0.000000 45 H 11.600631 9.299524 2.266683 10.381385 0.000000 46 H 8.399530 8.023833 4.774070 7.661784 4.294820 47 H 13.147078 11.261275 4.704522 11.655914 2.461889 48 H 10.445563 10.255990 6.323695 9.334444 4.959063 46 47 48 46 H 0.000000 47 H 4.958911 0.000000 48 H 2.485697 4.301027 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2894345 0.0617829 0.0598766 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3108.3017178732 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : TetraHydroFuran, Eps= 7.425700 Eps(inf)= 1.974025 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-44069.chk" B after Tr= -0.000428 -0.000143 0.000224 Rot= 1.000000 0.000005 0.000012 0.000010 Ang= 0.00 deg. ExpMin= 1.17D-01 ExpMax= 2.19D+04 ExpMxC= 3.30D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 1009 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 1009 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= 41314563. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 241. Iteration 1 A*A^-1 deviation from orthogonality is 3.36D-15 for 1344 232. Iteration 1 A^-1*A deviation from unit magnitude is 4.66D-15 for 241. Iteration 1 A^-1*A deviation from orthogonality is 2.41D-15 for 3354 2811. EnCoef did 1 forward-backward iterations Error on total polarization charges = 0.00945 SCF Done: E(RM062X) = -1794.87981442 A.U. after 10 cycles NFock= 10 Conv=0.79D-08 -V/T= 2.0070 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000019657 -0.000012768 -0.000005905 2 9 -0.000000224 -0.000002954 -0.000000632 3 9 -0.000001926 0.000001104 -0.000000189 4 8 0.000000903 0.000003643 0.000000175 5 7 0.000004858 0.000005837 0.000010307 6 7 -0.000001499 -0.000004234 0.000004229 7 7 -0.000002313 -0.000000712 0.000003700 8 7 -0.000001327 -0.000000204 0.000003703 9 7 0.020416721 0.005867806 -0.009553899 10 6 0.000002846 -0.000003502 -0.000003076 11 6 0.000002599 -0.000001464 -0.000001623 12 6 0.000001803 -0.000006256 -0.000000644 13 6 -0.000001813 0.000008916 0.000003813 14 6 0.000002060 0.000000807 -0.000001122 15 6 -0.000013004 -0.000008997 0.000016100 16 6 0.000000194 0.000002067 0.000000679 17 6 0.000000675 -0.000004178 -0.000000154 18 6 -0.000006001 -0.000008638 0.000021922 19 6 -0.000000364 -0.000000574 -0.000000201 20 6 -0.000000940 0.000001866 0.000000611 21 6 -0.000001537 -0.000005788 -0.000000253 22 6 0.000004599 0.000011447 -0.000015896 23 6 0.000001366 0.000000876 0.000000381 24 6 0.000056461 0.000016508 -0.000028116 25 6 -0.000001204 -0.000000137 0.000004750 26 6 -0.000093576 -0.000023035 -0.000001545 27 6 -0.000059715 -0.000018127 0.000067821 28 6 0.000007051 0.000078995 -0.000239178 29 6 0.000211594 -0.000013542 0.000138523 30 6 -0.000510713 -0.000144671 0.000234027 31 6 -0.019978951 -0.005737355 0.009347485 32 1 -0.000006917 0.000001418 -0.000006218 33 1 -0.000000488 -0.000000411 -0.000000429 34 1 0.000004000 -0.000003433 0.000001271 35 1 -0.000001561 0.000002743 -0.000002856 36 1 -0.000000898 -0.000000732 -0.000002476 37 1 0.000001970 0.000001264 -0.000003867 38 1 -0.000003630 -0.000000844 -0.000000790 39 1 -0.000000312 0.000003404 0.000000983 40 1 0.000000167 -0.000001402 -0.000000238 41 1 -0.000000647 0.000003044 0.000000578 42 1 0.000001318 -0.000002023 0.000003890 43 1 0.000000063 -0.000002027 -0.000004698 44 1 -0.000000520 0.000001081 0.000005828 45 1 -0.000010232 -0.000007739 0.000003335 46 1 -0.000007802 -0.000001142 0.000005018 47 1 0.000005874 -0.000001159 0.000001112 48 1 0.000000645 0.000005224 -0.000006236 ------------------------------------------------------------------- Cartesian Forces: Max 0.020416721 RMS 0.002716323 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.023292140 RMS 0.001444991 Search for a local minimum. Step number 240 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 63 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Use linear search instead of GDIIS. Skip linear search -- no minimum in search direction. Steepest descent instead of Quadratic search. Steepest descent step scaled to max of 0.05000. Iteration 1 RMS(Cart)= 0.00313742 RMS(Int)= 0.00000013 Iteration 2 RMS(Cart)= 0.00000036 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29786 -0.00001 0.00000 -0.00002 -0.00002 3.29784 R2 3.24212 0.00002 0.00000 0.00005 0.00005 3.24216 R3 2.55464 -0.00000 0.00000 -0.00000 -0.00000 2.55464 R4 2.53213 0.00000 0.00000 0.00000 0.00000 2.53214 R5 2.65869 0.00000 0.00000 0.00000 0.00000 2.65869 R6 1.83934 -0.00000 0.00000 -0.00000 -0.00000 1.83934 R7 2.54914 -0.00000 0.00000 -0.00000 -0.00000 2.54914 R8 2.74124 0.00000 0.00000 0.00001 0.00001 2.74125 R9 2.53557 -0.00000 0.00000 -0.00000 -0.00000 2.53556 R10 2.44880 0.00001 0.00000 0.00003 0.00003 2.44883 R11 2.60880 0.00001 0.00000 0.00002 0.00002 2.60882 R12 2.49833 0.00000 0.00000 0.00000 0.00000 2.49833 R13 2.49886 0.00000 0.00000 0.00000 0.00000 2.49886 R14 2.56132 -0.00000 0.00000 -0.00000 -0.00000 2.56131 R15 2.17104 0.02329 0.00000 0.05000 0.05000 2.22104 R16 2.93984 0.00000 0.00000 0.00000 0.00000 2.93984 R17 2.92473 -0.00000 0.00000 -0.00000 -0.00000 2.92473 R18 2.89469 0.00000 0.00000 0.00000 0.00000 2.89469 R19 2.89268 -0.00000 0.00000 -0.00000 -0.00000 2.89268 R20 2.84856 0.00000 0.00000 0.00001 0.00001 2.84856 R21 2.06948 0.00000 0.00000 0.00000 0.00000 2.06948 R22 2.06506 -0.00000 0.00000 -0.00000 -0.00000 2.06506 R23 2.05967 -0.00000 0.00000 -0.00000 -0.00000 2.05967 R24 2.63333 0.00000 0.00000 0.00000 0.00000 2.63333 R25 2.63704 -0.00000 0.00000 -0.00000 -0.00000 2.63704 R26 2.06065 -0.00000 0.00000 -0.00000 -0.00000 2.06065 R27 2.06427 0.00000 0.00000 0.00000 0.00000 2.06427 R28 2.06364 0.00000 0.00000 0.00000 0.00000 2.06364 R29 2.61507 0.00000 0.00000 0.00000 0.00000 2.61507 R30 2.63055 0.00000 0.00000 0.00000 0.00000 2.63055 R31 2.04781 0.00000 0.00000 0.00000 0.00000 2.04781 R32 2.58574 -0.00001 0.00000 -0.00002 -0.00002 2.58573 R33 2.78745 0.00004 0.00000 0.00009 0.00009 2.78755 R34 2.62053 -0.00000 0.00000 -0.00000 -0.00000 2.62053 R35 2.04592 0.00000 0.00000 0.00000 0.00000 2.04592 R36 2.61807 -0.00000 0.00000 -0.00000 -0.00000 2.61807 R37 2.04693 0.00000 0.00000 0.00000 0.00000 2.04693 R38 2.04313 -0.00000 0.00000 -0.00000 -0.00000 2.04313 R39 2.04065 -0.00000 0.00000 -0.00001 -0.00001 2.04065 R40 2.64793 -0.00007 0.00000 -0.00015 -0.00015 2.64777 R41 2.64704 -0.00007 0.00000 -0.00015 -0.00015 2.64689 R42 2.04175 0.00000 0.00000 0.00000 0.00000 2.04175 R43 2.61862 0.00009 0.00000 0.00019 0.00019 2.61880 R44 2.04953 0.00001 0.00000 0.00002 0.00002 2.04955 R45 2.62063 0.00009 0.00000 0.00019 0.00019 2.62082 R46 2.04768 0.00000 0.00000 0.00001 0.00001 2.04768 R47 2.64597 -0.00017 0.00000 -0.00037 -0.00037 2.64560 R48 2.04867 0.00001 0.00000 0.00001 0.00001 2.04869 R49 2.64400 -0.00018 0.00000 -0.00038 -0.00038 2.64362 R50 2.04885 0.00001 0.00000 0.00001 0.00001 2.04887 R51 2.71717 0.00050 0.00000 0.00107 0.00107 2.71824 A1 1.56070 -0.00000 0.00000 -0.00001 -0.00001 1.56069 A2 1.87636 -0.00000 0.00000 -0.00000 -0.00000 1.87636 A3 2.09758 0.00000 0.00000 0.00000 0.00000 2.09759 A4 1.91305 -0.00000 0.00000 -0.00000 -0.00000 1.91305 A5 2.26401 -0.00000 0.00000 -0.00000 -0.00000 2.26401 A6 1.95073 0.00001 0.00000 0.00003 0.00003 1.95076 A7 1.79294 0.00000 0.00000 0.00000 0.00000 1.79294 A8 1.79177 -0.00000 0.00000 -0.00000 -0.00000 1.79177 A9 1.87144 0.00000 0.00000 0.00000 0.00000 1.87144 A10 1.90142 0.00000 0.00000 0.00000 0.00000 1.90142 A11 1.92966 -0.00000 0.00000 -0.00000 -0.00000 1.92966 A12 1.92137 -0.00000 0.00000 -0.00000 -0.00000 1.92136 A13 1.91062 0.00000 0.00000 0.00000 0.00000 1.91063 A14 1.92852 0.00000 0.00000 0.00000 0.00000 1.92852 A15 1.94037 -0.00000 0.00000 -0.00000 -0.00000 1.94037 A16 1.94838 0.00000 0.00000 0.00000 0.00000 1.94838 A17 1.85789 -0.00000 0.00000 -0.00000 -0.00000 1.85789 A18 1.92056 0.00000 0.00000 0.00000 0.00000 1.92056 A19 1.91219 -0.00000 0.00000 -0.00000 -0.00000 1.91219 A20 1.88232 -0.00000 0.00000 -0.00000 -0.00000 1.88232 A21 1.92777 0.00000 0.00000 0.00000 0.00000 1.92777 A22 1.89948 0.00000 0.00000 0.00000 0.00000 1.89948 A23 1.87788 -0.00000 0.00000 -0.00000 -0.00000 1.87788 A24 1.89334 -0.00000 0.00000 -0.00000 -0.00000 1.89333 A25 1.95317 -0.00000 0.00000 -0.00000 -0.00000 1.95317 A26 1.91161 -0.00000 0.00000 -0.00000 -0.00000 1.91161 A27 2.13272 0.00000 0.00000 0.00000 0.00000 2.13273 A28 2.11511 -0.00000 0.00000 -0.00000 -0.00000 2.11511 A29 2.03535 -0.00000 0.00000 -0.00000 -0.00000 2.03535 A30 1.91672 -0.00000 0.00000 -0.00000 -0.00000 1.91672 A31 1.92914 0.00000 0.00000 0.00000 0.00000 1.92915 A32 1.91892 -0.00000 0.00000 -0.00000 -0.00000 1.91892 A33 1.90343 -0.00000 0.00000 -0.00000 -0.00000 1.90343 A34 1.89927 0.00000 0.00000 0.00000 0.00000 1.89927 A35 1.89592 -0.00000 0.00000 -0.00000 -0.00000 1.89592 A36 1.98867 -0.00000 0.00000 -0.00001 -0.00001 1.98866 A37 2.11414 -0.00000 0.00000 -0.00000 -0.00000 2.11414 A38 2.18037 0.00000 0.00000 0.00001 0.00001 2.18038 A39 2.07459 0.00000 0.00000 0.00000 0.00000 2.07459 A40 2.04855 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2.10990 A59 2.25182 -0.00001 0.00000 -0.00002 -0.00002 2.25181 A60 2.06681 0.00000 0.00000 0.00000 0.00000 2.06681 A61 2.08225 0.00000 0.00000 0.00000 0.00000 2.08225 A62 2.13413 -0.00000 0.00000 -0.00000 -0.00000 2.13413 A63 2.11847 0.00002 0.00000 0.00004 0.00004 2.11851 A64 2.08474 0.00003 0.00000 0.00007 0.00007 2.08481 A65 2.07997 -0.00005 0.00000 -0.00011 -0.00011 2.07986 A66 2.00136 -0.00000 0.00000 -0.00000 -0.00000 2.00136 A67 2.12466 0.00000 0.00000 0.00000 0.00000 2.12466 A68 2.15715 -0.00000 0.00000 -0.00000 -0.00000 2.15715 A69 2.10630 -0.00001 0.00000 -0.00001 -0.00001 2.10629 A70 2.09969 -0.00001 0.00000 -0.00002 -0.00002 2.09967 A71 2.07712 0.00001 0.00000 0.00003 0.00003 2.07715 A72 2.10536 -0.00001 0.00000 -0.00001 -0.00001 2.10535 A73 2.07630 -0.00001 0.00000 -0.00001 -0.00001 2.07629 A74 2.10152 0.00001 0.00000 0.00003 0.00003 2.10155 A75 2.08704 0.00005 0.00000 0.00011 0.00011 2.08715 A76 2.10303 -0.00003 0.00000 -0.00005 -0.00005 2.10297 A77 2.09310 -0.00003 0.00000 -0.00006 -0.00006 2.09305 A78 2.08773 0.00005 0.00000 0.00011 0.00011 2.08784 A79 2.10331 -0.00003 0.00000 -0.00005 -0.00005 2.10325 A80 2.09215 -0.00003 0.00000 -0.00006 -0.00006 2.09209 A81 2.09994 -0.00004 0.00000 -0.00009 -0.00009 2.09986 A82 2.09098 0.00002 0.00000 0.00005 0.00005 2.09103 A83 2.09225 0.00002 0.00000 0.00004 0.00004 2.09230 A84 3.14138 0.00000 0.00000 0.00000 0.00000 3.14138 A85 3.14154 0.00000 0.00000 0.00000 0.00000 3.14154 D1 0.00633 0.00000 0.00000 0.00000 0.00000 0.00633 D2 -3.13700 0.00000 0.00000 0.00000 0.00000 -3.13700 D3 -0.00627 -0.00000 0.00000 -0.00000 -0.00000 -0.00627 D4 3.12698 -0.00000 0.00000 -0.00000 -0.00000 3.12698 D5 -2.89486 -0.00000 0.00000 -0.00000 -0.00000 -2.89487 D6 -0.81592 -0.00000 0.00000 -0.00001 -0.00001 -0.81593 D7 1.30656 -0.00000 0.00000 -0.00001 -0.00001 1.30655 D8 3.02905 -0.00000 0.00000 -0.00000 -0.00000 3.02905 D9 0.01432 0.00000 0.00000 0.00000 0.00000 0.01432 D10 -1.02094 0.00000 0.00000 0.00000 0.00000 -1.02094 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0.00000 0.00000 0.00000 0.00796 D104 -3.12070 0.00000 0.00000 0.00000 0.00000 -3.12070 D105 3.13512 -0.00000 0.00000 -0.00000 -0.00000 3.13512 D106 -0.00377 -0.00000 0.00000 -0.00000 -0.00000 -0.00377 D107 -0.00636 -0.00000 0.00000 -0.00000 -0.00000 -0.00636 D108 3.13793 -0.00000 0.00000 -0.00000 -0.00000 3.13793 D109 -0.00425 -0.00000 0.00000 -0.00000 -0.00000 -0.00426 D110 -3.13943 0.00000 0.00000 0.00000 0.00000 -3.13942 D111 3.12457 -0.00000 0.00000 -0.00000 -0.00000 3.12457 D112 -0.01060 -0.00000 0.00000 -0.00000 -0.00000 -0.01060 D113 0.00110 -0.00000 0.00000 -0.00000 -0.00000 0.00110 D114 -3.13891 -0.00000 0.00000 -0.00000 -0.00000 -3.13891 D115 3.13995 -0.00000 0.00000 -0.00000 -0.00000 3.13995 D116 -0.00006 -0.00000 0.00000 -0.00000 -0.00000 -0.00006 D117 -0.00112 0.00000 0.00000 0.00000 0.00000 -0.00112 D118 -3.13965 0.00000 0.00000 0.00000 0.00000 -3.13965 D119 3.13409 -0.00000 0.00000 -0.00000 -0.00000 3.13409 D120 -0.00445 0.00000 0.00000 0.00000 0.00000 -0.00445 D121 0.00269 0.00000 0.00000 0.00000 0.00000 0.00269 D122 3.14122 -0.00000 0.00000 -0.00000 -0.00000 3.14122 D123 -3.14048 0.00000 0.00000 0.00000 0.00000 -3.14048 D124 -0.00195 -0.00000 0.00000 -0.00000 -0.00000 -0.00195 Item Value Threshold Converged? Maximum Force 0.023292 0.000002 NO RMS Force 0.001445 0.000001 NO Maximum Displacement 0.044400 0.000006 NO RMS Displacement 0.003137 0.000004 NO Predicted change in Energy=-7.323470D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.753961 -1.552676 2.612815 2 9 0 -3.555338 -0.921239 1.741635 3 9 0 -6.939987 -0.985275 -1.488526 4 8 0 -0.784335 0.305644 -1.223507 5 7 0 -2.201131 2.003571 0.785476 6 7 0 1.568051 -1.039086 0.239273 7 7 0 -1.992087 2.742744 -0.323390 8 7 0 -3.826430 3.466225 0.768634 9 7 0 8.709490 0.786291 -1.737764 10 6 0 -1.506655 -0.180369 -0.118308 11 6 0 -0.868193 -1.539684 0.287677 12 6 0 -1.385683 0.832429 1.045730 13 6 0 -2.976797 -0.397469 -0.489759 14 6 0 -0.781200 -2.489273 -0.909771 15 6 0 0.497115 -1.352036 0.898381 16 6 0 -3.934964 -0.762429 0.453932 17 6 0 -3.421339 -0.238853 -1.802974 18 6 0 2.666978 -0.933710 1.068198 19 6 0 -5.270622 -0.965985 0.154632 20 6 0 -4.753334 -0.434197 -2.157051 21 6 0 -3.303854 2.437597 1.414722 22 6 0 2.412648 -1.174417 2.390937 23 6 0 -5.653210 -0.794458 -1.167188 24 6 0 3.971776 -0.574751 0.481177 25 6 0 -2.990480 3.608686 -0.288709 26 6 0 5.155082 -0.658270 1.226835 27 6 0 4.032439 -0.140839 -0.849210 28 6 0 6.371974 -0.308292 0.663662 29 6 0 5.245146 0.210092 -1.423332 30 6 0 6.418339 0.128187 -0.665738 31 6 0 7.679171 0.490367 -1.255833 32 1 0 -1.521352 -1.972944 1.052506 33 1 0 -0.340813 1.141490 1.128788 34 1 0 -1.715559 0.405066 1.992561 35 1 0 -0.120063 -2.068540 -1.668030 36 1 0 -1.770026 -2.646843 -1.346416 37 1 0 -0.382606 -3.454809 -0.591351 38 1 0 -1.022539 1.242152 -1.340103 39 1 0 -2.695571 0.036418 -2.559146 40 1 0 -5.980882 -1.244894 0.922671 41 1 0 -5.095681 -0.312066 -3.177436 42 1 0 -3.672344 1.983162 2.323926 43 1 0 3.091311 -1.143551 3.230326 44 1 0 -3.111952 4.366719 -1.048973 45 1 0 5.131947 -1.010369 2.252403 46 1 0 3.115738 -0.080776 -1.423853 47 1 0 7.285928 -0.376006 1.242813 48 1 0 5.289532 0.548083 -2.452561 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.441590 0.000000 3 F 8.737264 4.679091 0.000000 4 O 4.531785 4.239784 6.295138 0.000000 5 N 4.971784 3.361938 6.046572 2.987688 0.000000 6 N 2.561292 5.340420 8.681872 3.079244 4.874714 7 N 5.883257 4.486965 6.303760 2.865019 1.348948 8 N 7.040621 4.502228 5.882589 4.817908 2.186603 9 N 9.364227 12.862654 15.751403 9.519884 11.264553 10 C 3.801664 2.864503 5.660960 1.406918 2.463476 11 C 2.835105 3.117244 6.350508 2.386618 3.818270 12 C 3.566870 2.875245 6.369991 2.405943 1.450607 13 C 4.987888 2.363930 4.129156 2.416535 2.827167 14 C 3.955066 4.145422 6.366131 2.812473 5.007566 15 C 1.745139 4.161614 7.819356 2.982017 4.307363 16 C 5.222192 1.351857 3.585103 3.725728 3.281288 17 C 6.217593 3.612182 3.610666 2.754279 3.635581 18 C 2.535468 6.258665 9.941492 4.324289 5.692630 19 C 6.533183 2.337259 2.342460 4.862416 4.317175 20 C 7.371087 4.107574 2.352034 4.143890 4.595097 21 C 5.815804 3.384065 5.776362 4.225335 1.341763 22 C 1.715679 6.008540 10.127083 5.047325 5.827871 23 C 7.477644 3.588648 1.339949 4.991928 4.853732 24 C 3.981777 7.639780 11.095712 5.128512 6.696650 25 C 7.005665 4.996156 6.175973 4.080564 2.086465 26 C 4.700082 8.729581 12.400436 6.496921 7.835437 27 C 4.972657 8.055796 11.023426 4.851881 6.791766 28 C 6.075341 10.004461 13.501798 7.426378 8.880185 29 C 6.290356 9.420480 12.243799 6.033548 7.971352 30 C 6.757174 10.313630 13.429880 7.226418 8.939707 31 C 8.191398 11.712883 14.695287 8.465583 10.201819 32 H 2.790741 2.391251 6.065801 3.303846 4.043028 33 H 3.264873 3.868282 7.410976 2.535476 2.078902 34 H 3.211853 2.281849 6.430059 3.349651 2.061080 35 H 4.399507 4.974256 6.907753 2.505116 5.189665 36 H 4.821122 3.962462 5.432265 3.115104 5.133922 37 H 3.895712 4.682737 7.064190 3.834321 5.915793 38 H 5.156799 4.537889 6.324528 0.973335 2.546944 39 H 6.416671 4.489212 4.495014 2.347176 3.911605 40 H 6.950498 2.580450 2.607902 5.832182 4.985766 41 H 8.323727 5.190473 2.589806 4.773584 5.426349 42 H 5.672547 2.964507 5.833001 4.872263 2.128781 43 H 2.451919 6.814951 11.086909 6.079262 6.625074 44 H 7.961986 5.995547 6.594763 4.684079 3.127182 45 H 4.426145 8.702744 12.638306 6.986862 8.062863 46 H 4.902976 7.431685 10.096530 3.924287 6.123295 47 H 6.777023 10.866422 14.498554 8.466199 9.791621 48 H 7.116364 9.898581 12.362916 6.201710 8.289353 6 7 8 9 10 6 N 0.000000 7 N 5.224309 0.000000 8 N 7.048295 2.254053 0.000000 9 N 7.631567 10.970501 13.061904 0.000000 10 C 3.212332 2.970234 4.411991 10.388776 0.000000 11 C 2.487615 4.469422 5.834518 10.062037 1.555698 12 C 3.588522 2.427245 3.601514 10.471986 1.547701 13 C 4.647451 3.295189 4.151332 11.812201 1.531805 14 C 2.990373 5.402231 6.896261 10.074129 2.546319 15 C 1.295865 4.945308 6.474991 8.886214 2.534078 16 C 5.514145 4.082308 4.241736 12.926108 2.561824 17 C 5.450244 3.622410 4.528230 12.174242 2.550987 18 C 1.380529 6.095877 7.849427 6.880681 4.403922 19 C 6.839588 4.973125 4.701826 14.216018 3.854756 20 C 6.787354 4.591269 4.963071 13.524534 3.842113 21 C 6.099546 2.198836 1.322342 12.529382 3.526167 22 C 2.315452 6.489485 7.943143 7.780794 4.758717 23 C 7.361018 5.160196 5.023739 14.460687 4.321016 24 C 2.460085 6.871736 8.787726 5.405744 5.525226 25 C 6.531519 1.322061 1.355389 12.122498 4.072801 26 C 3.739932 8.065490 9.893885 4.848651 6.812968 27 C 2.839868 6.699735 8.797166 4.850145 5.587247 28 C 4.877688 8.957712 10.874991 3.525470 7.918373 29 C 4.224421 7.746079 9.884361 3.525982 6.887841 30 C 5.070194 8.814101 10.869922 2.613754 7.949869 31 C 6.474593 9.973760 12.055416 1.175323 9.280261 32 H 3.328340 4.934815 5.914265 10.957605 2.141110 33 H 3.031486 2.720210 4.205191 9.500066 2.159108 34 H 3.992705 3.302247 3.914647 11.078912 2.200488 35 H 2.747237 5.334884 7.092820 9.279866 2.808819 36 H 4.030143 5.490313 6.787623 11.034483 2.767870 37 H 3.214143 6.408736 7.849216 10.097890 3.494169 38 H 3.796001 2.055604 4.153923 9.750811 1.936676 39 H 5.212133 3.580181 4.910859 11.459161 2.723638 40 H 7.582597 5.776194 5.182667 15.066872 4.715460 41 H 7.523814 5.206702 5.608739 13.923425 4.717702 42 H 6.398555 3.226222 2.154564 13.085856 3.916067 43 H 3.358218 7.319366 8.669780 7.744039 5.769086 44 H 7.265310 2.101871 2.150597 12.370949 4.911122 45 H 4.093272 8.454137 10.123931 5.652276 7.097902 46 H 2.465701 5.939122 8.098266 5.669250 4.804257 47 H 5.843020 9.912676 11.767415 3.501614 8.899462 48 H 4.859475 7.897587 10.099129 3.501969 7.222709 11 12 13 14 15 11 C 0.000000 12 C 2.543494 0.000000 13 C 2.520966 2.530221 0.000000 14 C 1.530742 3.901678 3.061487 0.000000 15 C 1.507394 2.887651 3.860854 2.489340 0.000000 16 C 3.168099 3.064740 1.393497 3.845505 4.493161 17 C 3.547046 3.661510 1.395461 3.582253 4.887819 18 C 3.670675 4.420839 5.879369 4.268732 2.216335 19 C 4.441645 4.372768 2.449507 4.858835 5.828292 20 C 4.721559 4.816972 2.436657 4.642940 6.143721 21 C 4.798066 2.528260 3.430979 6.003425 5.392151 22 C 3.914211 4.501593 6.160210 4.777467 2.434860 23 C 5.056519 5.074993 2.789211 5.164798 6.511833 24 C 4.939012 5.567876 7.018319 5.309512 3.584899 25 C 5.598395 3.473283 4.011220 6.515500 6.179099 26 C 6.159445 6.710931 8.315177 6.569407 4.720790 27 C 5.221635 5.821863 7.023136 5.356298 4.125480 28 C 7.353755 7.850380 9.420077 7.642007 5.971471 29 C 6.584997 7.102920 8.297050 6.623229 5.511297 30 C 7.535539 8.020465 9.411475 7.664465 6.300669 31 C 8.919696 9.358728 10.720297 8.976408 7.721206 32 H 1.095123 2.808660 2.641785 2.159851 2.117425 33 H 2.859071 1.092782 3.454924 4.187136 2.640621 34 H 2.721528 1.089930 2.897706 4.204018 3.029945 35 H 2.159671 4.169162 3.513079 1.090447 2.735096 36 H 2.170106 4.239742 2.692552 1.092366 3.443191 37 H 2.162450 4.697511 4.010920 1.092030 2.723025 38 H 3.226778 2.447845 2.688971 3.763903 3.748328 39 H 3.731997 3.917214 2.133004 3.572725 4.906683 40 H 5.160398 5.044429 3.426020 5.651815 6.478928 41 H 5.602295 5.736644 3.423532 5.338284 6.998084 42 H 4.941661 2.861256 3.750735 6.230425 5.526311 43 H 4.949119 5.359145 7.156647 5.826467 3.494465 44 H 6.458071 4.456343 4.798800 7.242680 7.037166 45 H 6.335772 6.879787 8.581773 6.866718 4.840639 46 H 4.574873 5.214938 6.171856 4.609910 3.723716 47 H 8.291931 8.757625 10.407967 8.612669 6.867259 48 H 7.055867 7.541710 8.548617 6.961288 6.148701 16 17 18 19 20 16 C 0.000000 17 C 2.373092 0.000000 18 C 6.632669 6.767131 0.000000 19 C 1.383834 2.789407 7.990065 0.000000 20 C 2.755848 1.392027 8.106342 2.427811 0.000000 21 C 3.400233 4.186975 6.865612 4.127999 4.806845 22 C 6.649354 7.245660 1.368307 8.004821 8.519591 23 C 2.362504 2.386246 8.616372 1.386725 1.385422 24 C 7.909014 7.745213 1.475107 9.256437 9.116334 25 C 4.533234 4.157186 7.381151 5.130615 4.789912 26 C 9.123441 9.105529 2.508325 10.485210 10.472708 27 C 8.097164 7.515190 2.483864 9.393376 8.887424 28 C 10.319070 10.099411 3.779126 11.672263 11.478012 29 C 9.420422 8.686406 3.763370 10.698342 10.046047 30 C 10.451687 9.911978 4.266951 11.768689 11.284794 31 C 11.805970 11.137884 5.705366 13.107537 12.499368 32 H 2.765712 3.843279 4.315363 3.984617 4.807776 33 H 4.122895 4.471042 3.654713 5.449170 5.722750 34 H 2.942140 4.210749 4.674762 4.230395 5.210732 35 H 4.556547 3.776822 4.067232 5.573687 4.937349 36 H 3.388100 2.955282 5.334059 4.163244 3.801718 37 H 4.578294 4.587407 4.290688 5.535652 5.538843 38 H 3.964735 2.856899 4.913941 5.015607 4.170897 39 H 3.354532 1.083656 6.546426 3.873021 2.148848 40 H 2.153664 3.872017 8.654680 1.082655 3.413033 41 H 3.838870 2.167470 8.869652 3.400131 1.083191 42 H 3.332284 4.693789 7.090275 3.994721 5.204932 43 H 7.564533 8.280531 2.213344 8.911417 9.542823 44 H 5.407794 4.677129 8.122376 5.877606 5.193339 45 H 9.246884 9.497370 2.735744 10.612072 10.839467 46 H 7.328242 6.549970 2.671928 8.579409 7.911055 47 H 11.255224 11.132888 4.655773 12.617415 12.510247 48 H 9.759942 8.770434 4.633492 10.982109 10.095116 21 22 23 24 25 21 C 0.000000 22 C 6.832134 0.000000 23 C 4.757301 8.823984 0.000000 24 C 7.929725 2.537255 9.767586 0.000000 25 C 2.090772 7.697556 5.220108 8.158852 0.000000 26 C 9.009623 3.023654 11.071092 1.401141 9.319548 27 C 8.099069 3.767036 9.712884 1.400674 7.980882 28 C 10.085914 4.405668 12.173472 2.421829 10.193394 29 C 9.279102 4.948592 10.947552 2.421695 8.981278 30 C 10.206995 5.204383 12.117138 2.791990 10.039019 31 C 11.469543 6.618663 13.394440 4.230421 11.157988 32 H 4.770890 4.231477 4.836127 5.697000 5.925520 33 H 3.246732 3.812872 6.102538 4.686502 3.888070 34 H 2.643438 4.437969 5.189217 5.965744 4.134343 35 H 6.320218 4.867165 5.699986 4.857329 6.509432 36 H 5.985653 5.799191 4.306108 6.371966 6.460641 37 H 6.875935 4.680564 5.931975 5.329699 7.535619 38 H 3.771280 5.617916 5.061699 5.617951 3.252492 39 H 4.682659 7.215494 3.372763 7.353271 4.242989 40 H 4.579229 8.521275 2.162816 9.984959 5.828137 41 H 5.644396 9.387515 2.141176 9.781269 5.305555 42 H 1.081179 6.855796 4.881279 8.268689 3.151686 43 H 7.551104 1.079865 9.794215 2.942205 8.482661 44 H 3.134985 8.547420 5.754105 8.771470 1.080450 45 H 9.151663 2.727763 11.316353 2.161713 9.683323 46 H 7.457270 4.030262 8.801686 2.146148 7.224028 47 H 10.958531 5.069961 13.168314 3.406346 11.127798 48 H 9.611058 5.890920 11.099469 3.406473 9.088902 26 27 28 29 30 26 C 0.000000 27 C 2.416200 0.000000 28 C 1.385812 2.791102 0.000000 29 C 2.790260 1.386877 2.427758 0.000000 30 C 2.407523 2.408020 1.399989 1.398942 0.000000 31 C 3.722100 3.723227 2.455826 2.455827 1.438431 32 H 6.806874 6.149612 8.076315 7.528673 8.390817 33 H 5.783910 4.968115 6.883293 6.211582 7.066346 34 H 6.994479 6.435305 8.226971 7.756143 8.561748 35 H 6.180312 4.650781 7.119116 5.834167 6.970000 36 H 7.650697 6.340021 8.706400 7.575000 8.672568 37 H 6.464705 5.526437 7.556453 6.767221 7.687408 38 H 6.954407 5.263690 7.816506 6.352633 7.553963 39 H 8.743512 6.944164 9.629418 8.023417 9.308962 40 H 11.155552 10.228641 12.391020 11.560468 12.575734 41 H 11.162240 9.421917 12.093848 10.501535 11.793011 42 H 9.279237 8.599061 10.435304 9.833990 10.686483 43 H 2.916955 4.305086 4.248314 5.303573 5.278802 44 H 9.938494 8.449870 10.711382 9.341241 10.437360 45 H 1.084573 3.403675 2.134168 3.874708 3.386246 46 H 3.393901 1.083587 3.874604 2.149181 3.394934 47 H 2.149519 3.875184 1.084118 3.408318 2.156267 48 H 3.874444 2.150729 3.408212 1.084214 2.154821 31 32 33 34 35 31 C 0.000000 32 H 9.800304 0.000000 33 H 8.392289 3.331545 0.000000 34 H 9.940840 2.564440 1.782793 0.000000 35 H 8.218635 3.061710 4.263239 4.697261 0.000000 36 H 9.956787 2.504158 4.745603 4.523923 1.777708 37 H 8.999900 2.488962 4.907809 4.832391 1.774798 38 H 8.734531 4.038593 2.563260 3.505373 3.447126 39 H 10.466134 4.296552 4.512973 4.670585 3.443570 40 H 13.941093 4.520434 6.127617 4.696809 6.460597 41 H 12.943466 5.781588 6.577626 6.218390 5.488194 42 H 11.995833 4.679108 3.638114 2.535586 6.706020 43 H 6.621463 5.167925 4.627888 5.199642 5.929791 44 H 11.468096 6.865680 4.777443 5.186091 7.123706 45 H 4.587840 6.828814 5.986995 6.997094 6.638760 46 H 4.602103 5.587062 4.467399 5.937118 3.805422 47 H 2.673663 8.952910 7.777079 9.066364 8.135501 48 H 2.673175 8.064070 6.699177 8.297642 6.060192 36 37 38 39 40 36 H 0.000000 37 H 1.774223 0.000000 38 H 3.960184 4.799123 0.000000 39 H 3.086622 4.627169 2.395600 0.000000 40 H 4.984528 6.206181 5.990886 4.955611 0.000000 41 H 4.456882 6.227178 4.730949 2.502849 4.297048 42 H 6.207025 6.992335 4.582103 5.346802 4.208707 43 H 6.843906 5.658200 6.595768 8.270327 9.361636 44 H 7.146977 8.296689 3.770056 4.604944 6.603662 45 H 7.954042 6.668772 7.473797 9.247530 11.194560 46 H 5.519184 4.931082 4.345399 5.922326 9.466248 47 H 9.688710 8.464608 8.849887 10.689027 13.299086 48 H 7.827418 7.187517 6.446823 8.002189 11.900806 41 42 43 44 45 41 H 0.000000 42 H 6.128535 0.000000 43 H 10.429651 7.506326 0.000000 44 H 5.509680 4.167953 9.335735 0.000000 45 H 11.600653 9.299564 2.266775 10.381427 0.000000 46 H 8.399759 8.023949 4.774041 7.661911 4.294659 47 H 13.147126 11.261359 4.704694 11.655969 2.461974 48 H 10.445954 10.256193 6.323686 9.334718 4.958860 46 47 48 46 H 0.000000 47 H 4.958704 0.000000 48 H 2.485776 4.300619 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2892887 0.0617357 0.0598290 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3107.4255125873 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : TetraHydroFuran, Eps= 7.425700 Eps(inf)= 1.974025 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-44069.chk" B after Tr= 0.000428 0.000145 -0.000221 Rot= 1.000000 -0.000005 -0.000012 -0.000010 Ang= -0.00 deg. ExpMin= 1.17D-01 ExpMax= 2.19D+04 ExpMxC= 3.30D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 1009 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 1009 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= 41359107. Iteration 1 A*A^-1 deviation from unit magnitude is 4.11D-15 for 600. Iteration 1 A*A^-1 deviation from orthogonality is 4.32D-15 for 1344 232. Iteration 1 A^-1*A deviation from unit magnitude is 4.11D-15 for 600. Iteration 1 A^-1*A deviation from orthogonality is 1.78D-15 for 3073 374. Error on total polarization charges = 0.00946 SCF Done: E(RM062X) = -1794.87932469 A.U. after 10 cycles NFock= 10 Conv=0.84D-08 -V/T= 2.0070 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000038720 0.000000677 0.000002609 2 9 0.000002042 -0.000003129 -0.000000163 3 9 0.000002774 0.000001684 0.000001060 4 8 0.000004244 -0.000002107 0.000005072 5 7 0.000007224 0.000002816 0.000011290 6 7 0.000003327 0.000006626 -0.000011963 7 7 -0.000000229 -0.000001142 0.000000801 8 7 0.000000905 -0.000004087 0.000005969 9 7 -0.035992171 -0.010334227 0.016836549 10 6 0.000001252 0.000003451 -0.000005147 11 6 -0.000001145 -0.000002169 -0.000003998 12 6 -0.000001505 -0.000002499 -0.000001808 13 6 -0.000002720 0.000005434 0.000005454 14 6 0.000006795 -0.000002697 -0.000001694 15 6 0.000019232 0.000001022 -0.000018263 16 6 -0.000001846 0.000002163 0.000000061 17 6 0.000000975 -0.000003989 -0.000001641 18 6 0.000013595 0.000001401 -0.000043736 19 6 0.000000842 -0.000000361 0.000000359 20 6 0.000000618 0.000002468 0.000000247 21 6 -0.000005536 -0.000003494 0.000001393 22 6 -0.000012060 -0.000002310 0.000027465 23 6 -0.000002661 0.000000280 -0.000000208 24 6 -0.000100245 -0.000023351 0.000046852 25 6 0.000000228 -0.000000777 0.000004020 26 6 0.000168547 0.000017923 -0.000007643 27 6 0.000101780 0.000057862 -0.000114499 28 6 -0.000012408 -0.000137409 0.000418262 29 6 -0.000373758 0.000029287 -0.000246153 30 6 0.000899895 0.000257756 -0.000414905 31 6 0.035218706 0.010117226 -0.016476491 32 1 -0.000005464 0.000001581 -0.000005636 33 1 0.000000110 0.000001985 -0.000000535 34 1 0.000002372 -0.000003171 0.000002075 35 1 -0.000002021 0.000003078 -0.000003516 36 1 0.000000564 0.000001119 0.000000250 37 1 0.000001452 0.000001107 -0.000004622 38 1 -0.000004440 0.000002115 -0.000001109 39 1 -0.000000975 0.000003262 0.000000436 40 1 0.000000340 -0.000001359 -0.000000171 41 1 -0.000000301 0.000003119 0.000000754 42 1 0.000000949 -0.000001869 0.000004111 43 1 0.000001715 -0.000003689 0.000003313 44 1 -0.000000386 0.000000938 0.000005797 45 1 0.000019653 0.000002169 -0.000013133 46 1 0.000013121 0.000005923 -0.000010889 47 1 -0.000009524 -0.000000894 -0.000006789 48 1 -0.000002582 0.000000261 0.000010515 ------------------------------------------------------------------- Cartesian Forces: Max 0.035992171 RMS 0.004788159 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.041057876 RMS 0.002547135 Search for a local minimum. Step number 241 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 63 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Use linear search instead of GDIIS. Skip linear search -- no minimum in search direction. Steepest descent instead of Quadratic search. Steepest descent step scaled to max of 0.05000. Iteration 1 RMS(Cart)= 0.00313860 RMS(Int)= 0.00000014 Iteration 2 RMS(Cart)= 0.00000028 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29784 0.00002 0.00000 0.00002 0.00002 3.29786 R2 3.24216 -0.00004 0.00000 -0.00005 -0.00005 3.24212 R3 2.55464 0.00000 0.00000 0.00000 0.00000 2.55464 R4 2.53214 -0.00000 0.00000 -0.00000 -0.00000 2.53213 R5 2.65869 -0.00000 0.00000 -0.00000 -0.00000 2.65869 R6 1.83934 0.00000 0.00000 0.00000 0.00000 1.83934 R7 2.54914 0.00000 0.00000 0.00000 0.00000 2.54914 R8 2.74125 -0.00000 0.00000 -0.00001 -0.00001 2.74124 R9 2.53556 0.00000 0.00000 0.00000 0.00000 2.53557 R10 2.44883 -0.00002 0.00000 -0.00003 -0.00003 2.44880 R11 2.60882 -0.00002 0.00000 -0.00002 -0.00002 2.60880 R12 2.49833 -0.00000 0.00000 -0.00000 -0.00000 2.49833 R13 2.49886 -0.00000 0.00000 -0.00000 -0.00000 2.49886 R14 2.56131 0.00000 0.00000 0.00000 0.00000 2.56132 R15 2.22104 -0.04106 0.00000 -0.05000 -0.05000 2.17104 R16 2.93984 -0.00000 0.00000 -0.00000 -0.00000 2.93984 R17 2.92473 0.00000 0.00000 0.00000 0.00000 2.92473 R18 2.89469 -0.00000 0.00000 -0.00000 -0.00000 2.89469 R19 2.89268 0.00000 0.00000 0.00000 0.00000 2.89268 R20 2.84856 -0.00000 0.00000 -0.00001 -0.00001 2.84856 R21 2.06948 -0.00000 0.00000 -0.00000 -0.00000 2.06948 R22 2.06506 0.00000 0.00000 0.00000 0.00000 2.06506 R23 2.05967 0.00000 0.00000 0.00000 0.00000 2.05967 R24 2.63333 -0.00000 0.00000 -0.00000 -0.00000 2.63333 R25 2.63704 0.00000 0.00000 0.00000 0.00000 2.63704 R26 2.06065 0.00000 0.00000 0.00000 0.00000 2.06065 R27 2.06427 -0.00000 0.00000 -0.00000 -0.00000 2.06427 R28 2.06364 -0.00000 0.00000 -0.00000 -0.00000 2.06364 R29 2.61507 -0.00000 0.00000 -0.00000 -0.00000 2.61507 R30 2.63055 -0.00000 0.00000 -0.00000 -0.00000 2.63055 R31 2.04781 -0.00000 0.00000 -0.00000 -0.00000 2.04781 R32 2.58573 0.00001 0.00000 0.00002 0.00002 2.58574 R33 2.78755 -0.00008 0.00000 -0.00010 -0.00010 2.78745 R34 2.62053 0.00000 0.00000 0.00000 0.00000 2.62053 R35 2.04592 -0.00000 0.00000 -0.00000 -0.00000 2.04592 R36 2.61807 0.00000 0.00000 0.00000 0.00000 2.61807 R37 2.04693 -0.00000 0.00000 -0.00000 -0.00000 2.04693 R38 2.04313 0.00000 0.00000 0.00000 0.00000 2.04313 R39 2.04065 0.00000 0.00000 0.00001 0.00001 2.04066 R40 2.64777 0.00013 0.00000 0.00015 0.00015 2.64793 R41 2.64689 0.00012 0.00000 0.00015 0.00015 2.64704 R42 2.04175 -0.00000 0.00000 -0.00000 -0.00000 2.04175 R43 2.61880 -0.00016 0.00000 -0.00019 -0.00019 2.61862 R44 2.04955 -0.00001 0.00000 -0.00002 -0.00002 2.04953 R45 2.62082 -0.00015 0.00000 -0.00019 -0.00019 2.62063 R46 2.04768 -0.00001 0.00000 -0.00001 -0.00001 2.04768 R47 2.64560 0.00030 0.00000 0.00037 0.00037 2.64596 R48 2.04869 -0.00001 0.00000 -0.00001 -0.00001 2.04867 R49 2.64362 0.00031 0.00000 0.00038 0.00038 2.64400 R50 2.04887 -0.00001 0.00000 -0.00001 -0.00001 2.04885 R51 2.71824 -0.00088 0.00000 -0.00107 -0.00107 2.71717 A1 1.56069 0.00000 0.00000 0.00001 0.00001 1.56070 A2 1.87636 -0.00000 0.00000 -0.00000 -0.00000 1.87636 A3 2.09759 -0.00000 0.00000 -0.00000 -0.00000 2.09758 A4 1.91305 0.00000 0.00000 0.00000 0.00000 1.91305 A5 2.26401 0.00000 0.00000 0.00000 0.00000 2.26401 A6 1.95076 -0.00002 0.00000 -0.00003 -0.00003 1.95073 A7 1.79294 -0.00000 0.00000 -0.00000 -0.00000 1.79294 A8 1.79177 0.00000 0.00000 0.00000 0.00000 1.79177 A9 1.87144 -0.00000 0.00000 -0.00000 -0.00000 1.87144 A10 1.90142 -0.00000 0.00000 -0.00000 -0.00000 1.90142 A11 1.92966 0.00000 0.00000 0.00000 0.00000 1.92966 A12 1.92136 0.00000 0.00000 0.00000 0.00000 1.92137 A13 1.91063 -0.00000 0.00000 -0.00000 -0.00000 1.91062 A14 1.92852 -0.00000 0.00000 -0.00000 -0.00000 1.92852 A15 1.94037 0.00000 0.00000 0.00000 0.00000 1.94037 A16 1.94838 -0.00000 0.00000 -0.00000 -0.00000 1.94838 A17 1.85789 0.00000 0.00000 0.00000 0.00000 1.85789 A18 1.92056 -0.00000 0.00000 -0.00000 -0.00000 1.92056 A19 1.91219 -0.00000 0.00000 -0.00000 -0.00000 1.91219 A20 1.88232 0.00000 0.00000 0.00000 0.00000 1.88232 A21 1.92777 -0.00000 0.00000 -0.00000 -0.00000 1.92777 A22 1.89948 -0.00000 0.00000 -0.00000 -0.00000 1.89948 A23 1.87788 0.00000 0.00000 0.00000 0.00000 1.87788 A24 1.89333 0.00000 0.00000 0.00000 0.00000 1.89333 A25 1.95317 0.00000 0.00000 0.00000 0.00000 1.95317 A26 1.91161 -0.00000 0.00000 -0.00000 -0.00000 1.91161 A27 2.13273 -0.00000 0.00000 -0.00000 -0.00000 2.13272 A28 2.11511 0.00000 0.00000 0.00000 0.00000 2.11511 A29 2.03535 0.00000 0.00000 0.00000 0.00000 2.03535 A30 1.91672 0.00000 0.00000 0.00000 0.00000 1.91672 A31 1.92915 -0.00000 0.00000 -0.00000 -0.00000 1.92914 A32 1.91892 0.00000 0.00000 0.00000 0.00000 1.91892 A33 1.90343 0.00000 0.00000 0.00000 0.00000 1.90343 A34 1.89927 -0.00000 0.00000 -0.00000 -0.00000 1.89927 A35 1.89592 0.00000 0.00000 0.00000 0.00000 1.89592 A36 1.98866 0.00001 0.00000 0.00001 0.00001 1.98867 A37 2.11414 0.00000 0.00000 0.00000 0.00000 2.11414 A38 2.18038 -0.00001 0.00000 -0.00001 -0.00001 2.18037 A39 2.07459 -0.00000 0.00000 -0.00000 -0.00000 2.07459 A40 2.04854 0.00000 0.00000 0.00000 0.00000 2.04855 A41 2.16002 -0.00000 0.00000 -0.00000 -0.00000 2.16002 A42 2.12733 -0.00000 0.00000 -0.00000 -0.00000 2.12733 A43 2.06257 0.00000 0.00000 0.00000 0.00000 2.06257 A44 2.09325 0.00000 0.00000 0.00000 0.00000 2.09325 A45 2.00321 0.00003 0.00000 0.00004 0.00004 2.00324 A46 2.07572 -0.00002 0.00000 -0.00003 -0.00003 2.07570 A47 2.20423 -0.00001 0.00000 -0.00001 -0.00001 2.20422 A48 2.04233 -0.00000 0.00000 -0.00000 -0.00000 2.04233 A49 2.11491 0.00000 0.00000 0.00000 0.00000 2.11491 A50 2.12594 0.00000 0.00000 0.00000 0.00000 2.12595 A51 2.06721 -0.00000 0.00000 -0.00000 -0.00000 2.06721 A52 2.12494 -0.00000 0.00000 -0.00000 -0.00000 2.12494 A53 2.09104 0.00000 0.00000 0.00000 0.00000 2.09104 A54 1.92546 -0.00000 0.00000 -0.00000 -0.00000 1.92546 A55 2.13947 0.00000 0.00000 0.00000 0.00000 2.13947 A56 2.21823 0.00000 0.00000 0.00000 0.00000 2.21823 A57 1.92144 -0.00002 0.00000 -0.00002 -0.00002 1.92141 A58 2.10990 0.00001 0.00000 0.00001 0.00001 2.10991 A59 2.25181 0.00001 0.00000 0.00002 0.00002 2.25182 A60 2.06681 -0.00000 0.00000 -0.00000 -0.00000 2.06681 A61 2.08225 -0.00000 0.00000 -0.00000 -0.00000 2.08225 A62 2.13413 0.00000 0.00000 0.00000 0.00000 2.13413 A63 2.11851 -0.00004 0.00000 -0.00004 -0.00004 2.11847 A64 2.08481 -0.00006 0.00000 -0.00007 -0.00007 2.08474 A65 2.07986 0.00009 0.00000 0.00011 0.00011 2.07997 A66 2.00136 0.00000 0.00000 0.00000 0.00000 2.00136 A67 2.12466 -0.00000 0.00000 -0.00000 -0.00000 2.12466 A68 2.15715 0.00000 0.00000 0.00000 0.00000 2.15715 A69 2.10629 0.00001 0.00000 0.00001 0.00001 2.10630 A70 2.09967 0.00001 0.00000 0.00002 0.00002 2.09969 A71 2.07715 -0.00002 0.00000 -0.00003 -0.00003 2.07712 A72 2.10535 0.00001 0.00000 0.00001 0.00001 2.10536 A73 2.07629 0.00001 0.00000 0.00001 0.00001 2.07630 A74 2.10155 -0.00002 0.00000 -0.00003 -0.00003 2.10152 A75 2.08715 -0.00009 0.00000 -0.00011 -0.00011 2.08704 A76 2.10297 0.00004 0.00000 0.00005 0.00005 2.10303 A77 2.09305 0.00005 0.00000 0.00006 0.00006 2.09310 A78 2.08784 -0.00009 0.00000 -0.00011 -0.00011 2.08773 A79 2.10325 0.00005 0.00000 0.00005 0.00005 2.10331 A80 2.09209 0.00005 0.00000 0.00006 0.00006 2.09215 A81 2.09986 0.00007 0.00000 0.00009 0.00009 2.09994 A82 2.09103 -0.00004 0.00000 -0.00005 -0.00005 2.09098 A83 2.09230 -0.00003 0.00000 -0.00004 -0.00004 2.09225 A84 3.14138 -0.00000 0.00000 -0.00000 -0.00000 3.14138 A85 3.14154 -0.00000 0.00000 -0.00000 -0.00000 3.14154 D1 0.00633 -0.00000 0.00000 -0.00000 -0.00000 0.00633 D2 -3.13700 -0.00000 0.00000 -0.00000 -0.00000 -3.13700 D3 -0.00627 0.00000 0.00000 0.00000 0.00000 -0.00627 D4 3.12698 -0.00000 0.00000 -0.00000 -0.00000 3.12698 D5 -2.89487 -0.00000 0.00000 -0.00001 -0.00001 -2.89487 D6 -0.81593 -0.00000 0.00000 -0.00000 -0.00000 -0.81593 D7 1.30655 -0.00000 0.00000 -0.00000 -0.00000 1.30655 D8 3.02905 -0.00000 0.00000 -0.00000 -0.00000 3.02905 D9 0.01432 0.00000 0.00000 0.00000 0.00000 0.01432 D10 -1.02094 0.00000 0.00000 0.00000 0.00000 -1.02093 D11 1.05581 0.00000 0.00000 0.00000 0.00000 1.05581 D12 3.12572 0.00000 0.00000 0.00000 0.00000 3.12572 D13 1.96508 -0.00000 0.00000 -0.00000 -0.00000 1.96508 D14 -2.24136 -0.00000 0.00000 -0.00000 -0.00000 -2.24136 D15 -0.17145 -0.00000 0.00000 -0.00000 -0.00000 -0.17145 D16 -0.02018 -0.00000 0.00000 -0.00000 -0.00000 -0.02018 D17 3.12804 -0.00000 0.00000 -0.00000 -0.00000 3.12804 D18 -3.01910 0.00000 0.00000 0.00000 0.00000 -3.01910 D19 0.12912 0.00000 0.00000 0.00000 0.00000 0.12913 D20 -0.00444 0.00000 0.00000 0.00000 0.00000 -0.00444 D21 3.13896 0.00000 0.00000 0.00000 0.00000 3.13896 D22 -0.00060 -0.00000 0.00000 -0.00000 -0.00000 -0.00060 D23 -3.13511 0.00000 0.00000 0.00000 0.00000 -3.13510 D24 -0.00425 -0.00000 0.00000 -0.00000 -0.00000 -0.00425 D25 3.13204 -0.00000 0.00000 -0.00000 -0.00000 3.13204 D26 0.01622 0.00000 0.00000 0.00000 0.00000 0.01622 D27 -3.13238 -0.00000 0.00000 -0.00000 -0.00000 -3.13238 D28 -0.00733 -0.00000 0.00000 -0.00000 -0.00000 -0.00733 D29 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0.00000 0.00000 -0.00736 D85 0.00531 -0.00000 0.00000 -0.00000 -0.00000 0.00531 D86 -3.12706 0.00000 0.00000 0.00000 0.00000 -3.12706 D87 3.13921 -0.00000 0.00000 -0.00000 -0.00000 3.13920 D88 0.00683 -0.00000 0.00000 -0.00000 -0.00000 0.00683 D89 -2.96340 0.00001 0.00000 0.00001 0.00001 -2.96340 D90 0.17830 0.00001 0.00000 0.00001 0.00001 0.17831 D91 0.18618 0.00001 0.00000 0.00001 0.00001 0.18619 D92 -2.95531 0.00001 0.00000 0.00001 0.00001 -2.95530 D93 3.14090 -0.00000 0.00000 -0.00000 -0.00000 3.14090 D94 -0.00130 0.00000 0.00000 0.00000 0.00000 -0.00130 D95 -0.00251 0.00000 0.00000 0.00000 0.00000 -0.00251 D96 3.13847 0.00000 0.00000 0.00000 0.00000 3.13848 D97 3.14015 -0.00000 0.00000 -0.00000 -0.00000 3.14015 D98 -0.00083 -0.00000 0.00000 -0.00000 -0.00000 -0.00083 D99 -0.00174 -0.00000 0.00000 -0.00000 -0.00000 -0.00174 D100 3.14047 -0.00000 0.00000 -0.00000 -0.00000 3.14047 D101 -3.13352 0.00000 0.00000 0.00000 0.00000 -3.13352 D102 0.02101 0.00000 0.00000 0.00000 0.00000 0.02101 D103 0.00796 0.00000 0.00000 0.00000 0.00000 0.00796 D104 -3.12070 0.00000 0.00000 0.00000 0.00000 -3.12069 D105 3.13512 -0.00000 0.00000 -0.00000 -0.00000 3.13512 D106 -0.00377 -0.00000 0.00000 -0.00000 -0.00000 -0.00377 D107 -0.00636 -0.00000 0.00000 -0.00000 -0.00000 -0.00636 D108 3.13793 -0.00000 0.00000 -0.00000 -0.00000 3.13793 D109 -0.00426 0.00000 0.00000 0.00000 0.00000 -0.00426 D110 -3.13942 0.00000 0.00000 0.00000 0.00000 -3.13942 D111 3.12457 -0.00000 0.00000 -0.00000 -0.00000 3.12457 D112 -0.01060 -0.00000 0.00000 -0.00000 -0.00000 -0.01060 D113 0.00110 0.00000 0.00000 0.00000 0.00000 0.00110 D114 -3.13891 0.00000 0.00000 0.00000 0.00000 -3.13891 D115 3.13995 0.00000 0.00000 0.00000 0.00000 3.13995 D116 -0.00006 0.00000 0.00000 0.00000 0.00000 -0.00005 D117 -0.00112 -0.00000 0.00000 -0.00000 -0.00000 -0.00112 D118 -3.13965 -0.00000 0.00000 -0.00000 -0.00000 -3.13965 D119 3.13409 -0.00000 0.00000 -0.00000 -0.00000 3.13409 D120 -0.00445 -0.00000 0.00000 -0.00000 -0.00000 -0.00445 D121 0.00269 0.00000 0.00000 0.00000 0.00000 0.00269 D122 3.14122 0.00000 0.00000 0.00000 0.00000 3.14122 D123 -3.14048 -0.00000 0.00000 -0.00000 -0.00000 -3.14048 D124 -0.00195 0.00000 0.00000 0.00000 0.00000 -0.00195 Item Value Threshold Converged? Maximum Force 0.041058 0.000002 NO RMS Force 0.002547 0.000001 NO Maximum Displacement 0.044420 0.000006 NO RMS Displacement 0.003139 0.000004 NO Predicted change in Energy=-1.965190D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.754749 -1.552519 2.612514 2 9 0 -3.554616 -0.921239 1.741623 3 9 0 -6.939494 -0.985426 -1.488294 4 8 0 -0.783880 0.305765 -1.223707 5 7 0 -2.200616 2.003622 0.785372 6 7 0 1.568638 -1.038862 0.238911 7 7 0 -1.991678 2.742800 -0.323511 8 7 0 -3.825981 3.466200 0.768634 9 7 0 8.685984 0.780062 -1.727500 10 6 0 -1.506105 -0.180281 -0.118462 11 6 0 -0.867559 -1.539572 0.287472 12 6 0 -1.385099 0.832520 1.045570 13 6 0 -2.976262 -0.397445 -0.489812 14 6 0 -0.780599 -2.489151 -0.909988 15 6 0 0.497778 -1.351868 0.898086 16 6 0 -3.934345 -0.762447 0.453947 17 6 0 -3.420904 -0.238850 -1.802996 18 6 0 2.667590 -0.933454 1.067778 19 6 0 -5.270015 -0.966062 0.154744 20 6 0 -4.752915 -0.434253 -2.156978 21 6 0 -3.303318 2.437600 1.414690 22 6 0 2.413382 -1.174187 2.390544 23 6 0 -5.652704 -0.794553 -1.167049 24 6 0 3.972284 -0.574435 0.480688 25 6 0 -2.990108 3.608696 -0.288766 26 6 0 5.155686 -0.657940 1.226346 27 6 0 4.032738 -0.140478 -0.849776 28 6 0 6.372469 -0.307935 0.663199 29 6 0 5.245248 0.210520 -1.424036 30 6 0 6.418645 0.128627 -0.666386 31 6 0 7.678911 0.490739 -1.256345 32 1 0 -1.520649 -1.972866 1.052340 33 1 0 -0.340236 1.141628 1.128557 34 1 0 -1.714891 0.405141 1.992424 35 1 0 -0.119531 -2.068383 -1.668287 36 1 0 -1.769446 -2.646761 -1.346567 37 1 0 -0.381940 -3.454671 -0.591600 38 1 0 -1.022134 1.242263 -1.340285 39 1 0 -2.695202 0.036452 -2.559220 40 1 0 -5.980207 -1.245002 0.922834 41 1 0 -5.095340 -0.312139 -3.177338 42 1 0 -3.671727 1.983151 2.323920 43 1 0 3.092103 -1.143298 3.229889 44 1 0 -3.111665 4.366722 -1.049024 45 1 0 5.132616 -1.010063 2.251899 46 1 0 3.115966 -0.080464 -1.424302 47 1 0 7.286461 -0.375619 1.242279 48 1 0 5.289514 0.548531 -2.453256 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.441575 0.000000 3 F 8.737253 4.679090 0.000000 4 O 4.531797 4.239776 6.295138 0.000000 5 N 4.971797 3.361926 6.046563 2.987684 0.000000 6 N 2.561298 5.340385 8.681843 3.079223 4.874690 7 N 5.883271 4.486953 6.303751 2.865008 1.348948 8 N 7.040633 4.502218 5.882573 4.817898 2.186601 9 N 9.337084 12.835946 15.726720 9.495108 11.239648 10 C 3.801674 2.864495 5.660955 1.406917 2.463472 11 C 2.835114 3.117237 6.350497 2.386615 3.818268 12 C 3.566885 2.875233 6.369984 2.405941 1.450604 13 C 4.987892 2.363928 4.129151 2.416536 2.827162 14 C 3.955072 4.145426 6.366130 2.812470 5.007564 15 C 1.745152 4.161597 7.819342 2.982013 4.307360 16 C 5.222186 1.351857 3.585100 3.725726 3.281280 17 C 6.217599 3.612182 3.610663 2.754283 3.635579 18 C 2.535432 6.258600 9.941442 4.324259 5.692592 19 C 6.533172 2.337260 2.342458 4.862415 4.317166 20 C 7.371087 4.107574 2.352033 4.143894 4.595093 21 C 5.815817 3.384056 5.776349 4.225331 1.341763 22 C 1.715655 6.008501 10.127059 5.047332 5.827867 23 C 7.477638 3.588649 1.339947 4.991929 4.853725 24 C 3.981691 7.639663 11.095616 5.128431 6.696559 25 C 7.005677 4.996145 6.175960 4.080552 2.086464 26 C 4.699998 8.729502 12.400399 6.496917 7.835404 27 C 4.972577 8.055612 11.023226 4.851677 6.791581 28 C 6.075162 10.004307 13.501714 7.426330 8.880091 29 C 6.290200 9.420185 12.243462 6.033207 7.971047 30 C 6.757008 10.313421 13.429688 7.226226 8.939512 31 C 8.190665 11.712115 14.694579 8.464876 10.201102 32 H 2.790747 2.391245 6.065784 3.303843 4.043030 33 H 3.264897 3.868270 7.410970 2.535474 2.078899 34 H 3.211863 2.281836 6.430051 3.349650 2.061079 35 H 4.399516 4.974257 6.907756 2.505113 5.189661 36 H 4.821125 3.962470 5.432266 3.115099 5.133919 37 H 3.895714 4.682742 7.064187 3.834318 5.915792 38 H 5.156815 4.537881 6.324528 0.973337 2.546940 39 H 6.416683 4.489211 4.495012 2.347185 3.911606 40 H 6.950483 2.580452 2.607901 5.832181 4.985756 41 H 8.323729 5.190473 2.589805 4.773590 5.426347 42 H 5.672560 2.964501 5.832987 4.872262 2.128783 43 H 2.451905 6.814919 11.086889 6.079272 6.625077 44 H 7.961999 5.995536 6.594750 4.684065 3.127181 45 H 4.426061 8.702659 12.638255 6.986856 8.062834 46 H 4.902873 7.431463 10.096302 3.924055 6.123081 47 H 6.776865 10.866278 14.498472 8.466155 9.791537 48 H 7.116216 9.898276 12.362557 6.201358 8.289031 6 7 8 9 10 6 N 0.000000 7 N 5.224284 0.000000 8 N 7.048269 2.254053 0.000000 9 N 7.604727 10.946962 13.038224 0.000000 10 C 3.212308 2.970225 4.411982 10.362912 0.000000 11 C 2.487594 4.469414 5.834512 10.035486 1.555698 12 C 3.588500 2.427240 3.601509 10.446022 1.547702 13 C 4.647426 3.295179 4.151320 11.786703 1.531804 14 C 2.990355 5.402220 6.896254 10.048496 2.546321 15 C 1.295849 4.945301 6.474985 8.859206 2.534075 16 C 5.514116 4.082298 4.241724 12.900029 2.561820 17 C 5.450223 3.622403 4.528218 12.149922 2.550988 18 C 1.380517 6.095844 7.849389 6.853522 4.403881 19 C 6.839558 4.973116 4.701812 14.190197 3.854752 20 C 6.787331 4.591263 4.963058 13.500482 3.842111 21 C 6.099524 2.198839 1.322340 12.504565 3.526164 22 C 2.315477 6.489487 7.943138 7.753896 4.758713 23 C 7.360991 5.160188 5.023724 14.435771 4.321012 24 C 2.460012 6.871653 8.787637 5.378636 5.525132 25 C 6.531493 1.322061 1.355390 12.099679 4.072790 26 C 3.739926 8.065476 9.893855 4.822453 6.812939 27 C 2.839740 6.699540 8.796979 4.823949 5.587055 28 C 4.877609 8.957652 10.874906 3.500219 7.918284 29 C 4.224193 7.745753 9.884050 3.500733 6.887526 30 C 5.070025 8.813909 10.869730 2.586727 7.949673 31 C 6.473864 9.973077 12.054727 1.148864 9.279524 32 H 3.328322 4.934810 5.914261 10.930758 2.141110 33 H 3.031470 2.720205 4.205186 9.474198 2.159109 34 H 3.992683 3.302245 3.914645 11.052447 2.200489 35 H 2.747222 5.334870 7.092811 9.254957 2.808820 36 H 4.030122 5.490300 6.787613 11.009280 2.767871 37 H 3.214131 6.408727 7.849210 10.072263 3.494171 38 H 3.795984 2.055591 4.153912 9.726824 1.936675 39 H 5.212117 3.580176 4.910849 11.435738 2.723641 40 H 7.582566 5.776185 5.182653 15.040688 4.715455 41 H 7.523795 5.206697 5.608726 13.900353 4.717702 42 H 6.398535 3.226225 2.154563 13.060415 3.916068 43 H 3.358244 7.319374 8.669782 7.717935 5.769088 44 H 7.265284 2.101871 2.150597 12.349452 4.911110 45 H 4.093273 8.454128 10.123905 5.627307 7.097870 46 H 2.465568 5.938904 8.098050 5.644248 4.804032 47 H 5.842956 9.912623 11.767340 3.480495 8.899382 48 H 4.859269 7.897239 10.098792 3.480853 7.222386 11 12 13 14 15 11 C 0.000000 12 C 2.543498 0.000000 13 C 2.520963 2.530220 0.000000 14 C 1.530742 3.901682 3.061489 0.000000 15 C 1.507391 2.887651 3.860847 2.489336 0.000000 16 C 3.168094 3.064734 1.393496 3.845509 4.493150 17 C 3.547042 3.661511 1.395461 3.582252 4.887814 18 C 3.670632 4.420797 5.879325 4.268695 2.216292 19 C 4.441638 4.372761 2.449506 4.858838 5.828279 20 C 4.721552 4.816971 2.436655 4.642939 6.143713 21 C 4.798066 2.528259 3.430973 6.003425 5.392149 22 C 3.914204 4.501587 6.160199 4.777464 2.434860 23 C 5.056511 5.074988 2.789209 5.164799 6.511821 24 C 4.938917 5.567779 7.018225 5.309426 3.584803 25 C 5.598386 3.473278 4.011207 6.515488 6.179091 26 C 6.159403 6.710888 8.315146 6.569379 4.720742 27 C 5.221466 5.821685 7.022941 5.356128 4.125340 28 C 7.353646 7.850268 9.419991 7.641924 5.971345 29 C 6.584716 7.102629 8.296724 6.622937 5.511060 30 C 7.535350 8.020267 9.411281 7.664281 6.300484 31 C 8.918951 9.357987 10.719570 8.975691 7.720457 32 H 1.095123 2.808667 2.641779 2.159851 2.117423 33 H 2.859078 1.092782 3.454924 4.187140 2.640627 34 H 2.721533 1.089930 2.897706 4.204025 3.029944 35 H 2.159671 4.169163 3.513083 1.090447 2.735093 36 H 2.170103 4.239744 2.692555 1.092365 3.443185 37 H 2.162451 4.697516 4.010922 1.092030 2.723022 38 H 3.226777 2.447843 2.688971 3.763900 3.748327 39 H 3.731995 3.917219 2.133005 3.572722 4.906681 40 H 5.160390 5.044421 3.426019 5.651820 6.478914 41 H 5.602288 5.736644 3.423530 5.338281 6.998077 42 H 4.941666 2.861258 3.750733 6.230431 5.526312 43 H 4.949119 5.359146 7.156643 5.826467 3.494471 44 H 6.458060 4.456337 4.798785 7.242664 7.037158 45 H 6.335728 6.879749 8.581736 6.866683 4.840595 46 H 4.574673 5.214728 6.171628 4.609719 3.723555 47 H 8.291833 8.757525 10.407887 8.612591 6.867150 48 H 7.055587 7.541411 8.548277 6.960995 6.148475 16 17 18 19 20 16 C 0.000000 17 C 2.373093 0.000000 18 C 6.632615 6.767095 0.000000 19 C 1.383833 2.789408 7.990011 0.000000 20 C 2.755848 1.392027 8.106303 2.427812 0.000000 21 C 3.400224 4.186970 6.865573 4.127986 4.806837 22 C 6.649330 7.245656 1.368315 8.004793 8.519582 23 C 2.362503 2.386245 8.616324 1.386725 1.385422 24 C 7.908909 7.745131 1.475057 9.256333 9.116250 25 C 4.533221 4.157173 7.381117 5.130603 4.789900 26 C 9.123387 9.105518 2.508321 10.485157 10.472693 27 C 8.096972 7.514991 2.483838 9.393182 8.887226 28 C 10.318953 10.099359 3.779032 11.672150 11.477958 29 C 9.420107 8.686065 3.763260 10.698021 10.045705 30 C 10.451486 9.911793 4.266819 11.768490 11.284611 31 C 11.805224 11.137191 5.704666 13.106797 12.498682 32 H 2.765704 3.843270 4.315318 3.984605 4.807764 33 H 4.122890 4.471044 3.654679 5.449164 5.722750 34 H 2.942134 4.210751 4.674714 4.230387 5.210730 35 H 4.556551 3.776824 4.067205 5.573692 4.937352 36 H 3.388108 2.955279 5.334020 4.163252 3.801715 37 H 4.578299 4.587405 4.290653 5.535655 5.538840 38 H 3.964733 2.856903 4.913916 5.015606 4.170902 39 H 3.354533 1.083655 6.546401 3.873022 2.148847 40 H 2.153663 3.872018 8.654621 1.082655 3.413034 41 H 3.838869 2.167469 8.869618 3.400132 1.083191 42 H 3.332278 4.693787 7.090234 3.994710 5.204926 43 H 7.564514 8.280532 2.213362 8.911394 9.542818 44 H 5.407781 4.677114 8.122346 5.877594 5.193325 45 H 9.246823 9.497349 2.735756 10.612008 10.839440 46 H 7.328015 6.549745 2.671907 8.579181 7.910832 47 H 11.255114 11.132838 4.655706 12.617307 12.510194 48 H 9.759614 8.770073 4.633404 10.981771 10.094752 21 22 23 24 25 21 C 0.000000 22 C 6.832127 0.000000 23 C 4.757290 8.823964 0.000000 24 C 7.929633 2.537209 9.767491 0.000000 25 C 2.090772 7.697557 5.220096 8.158770 0.000000 26 C 9.009583 3.023590 11.071057 1.401222 9.319534 27 C 8.098889 3.767033 9.712686 1.400752 7.980689 28 C 10.085809 4.405505 12.173389 2.421822 10.193335 29 C 9.278805 4.948525 10.947218 2.421686 8.980953 30 C 10.206801 5.204255 12.116946 2.791909 10.038830 31 C 11.468830 6.617974 13.393727 4.229772 11.157322 32 H 4.770893 4.231464 4.836113 5.696903 5.925514 33 H 3.246732 3.812877 6.102534 4.686409 3.888064 34 H 2.643438 4.437952 5.189211 5.965641 4.134340 35 H 6.320216 4.867170 5.699990 4.857254 6.509417 36 H 5.985651 5.799183 4.306111 6.371880 6.460626 37 H 6.875936 4.680558 5.931974 5.329618 7.535608 38 H 3.771275 5.617926 5.061701 5.617877 3.252479 39 H 4.682657 7.215500 3.372763 7.353202 4.242977 40 H 4.579216 8.521240 2.162816 9.984850 5.828126 41 H 5.644389 9.387510 2.141177 9.781193 5.305544 42 H 1.081179 6.855784 4.881268 8.268594 3.151687 43 H 7.551105 1.079868 9.794199 2.942181 8.482668 44 H 3.134985 8.547424 5.754092 8.771395 1.080450 45 H 9.151627 2.727708 11.316306 2.161789 9.683313 46 H 7.457059 4.030248 8.801459 2.146222 7.223813 47 H 10.958437 5.069824 13.168233 3.406365 11.127746 48 H 9.610741 5.890865 11.099114 3.406490 9.088551 26 27 28 29 30 26 C 0.000000 27 C 2.416415 0.000000 28 C 1.385712 2.791321 0.000000 29 C 2.790478 1.386778 2.428163 0.000000 30 C 2.407527 2.408028 1.400184 1.399142 0.000000 31 C 3.721543 3.722675 2.455468 2.455476 1.437863 32 H 6.806818 6.149455 8.076183 7.528411 8.390630 33 H 5.783872 4.967947 6.883183 6.211306 7.066149 34 H 6.994415 6.435141 8.226828 7.755875 8.561550 35 H 6.180305 4.650604 7.119063 5.833859 6.969820 36 H 7.650670 6.339842 8.706322 7.574694 8.672385 37 H 6.464669 5.526293 7.556356 6.766965 7.687234 38 H 6.954411 5.263488 7.816471 6.352290 7.553775 39 H 8.743520 6.943967 9.629395 8.023072 9.308787 40 H 11.155487 10.228450 12.390888 11.560155 12.575532 41 H 11.162238 9.421721 12.093816 10.501190 11.792836 42 H 9.279184 8.598891 10.435178 9.833709 10.686290 43 H 2.916870 4.305125 4.248120 5.303571 5.278696 44 H 9.938492 8.449677 10.711345 9.340912 10.437177 45 H 1.084565 3.403864 2.134054 3.874920 3.386277 46 H 3.394094 1.083584 3.874818 2.149073 3.394973 47 H 2.149456 3.875396 1.084111 3.408716 2.156472 48 H 3.874655 2.150667 3.408609 1.084207 2.155031 31 32 33 34 35 31 C 0.000000 32 H 9.799556 0.000000 33 H 8.391552 3.331555 0.000000 34 H 9.940088 2.564451 1.782794 0.000000 35 H 8.217938 3.061710 4.263240 4.697266 0.000000 36 H 9.956079 2.504154 4.745605 4.523930 1.777708 37 H 8.999193 2.488964 4.907814 4.832400 1.774798 38 H 8.733844 4.038593 2.563258 3.505372 3.447123 39 H 10.465471 4.296545 4.512978 4.670590 3.443570 40 H 13.940342 4.520422 6.127609 4.696799 6.460603 41 H 12.942810 5.781575 6.577627 6.218390 5.488197 42 H 11.995107 4.679116 3.638115 2.535589 6.706023 43 H 6.620814 5.167919 4.627898 5.199632 5.929798 44 H 11.467465 6.865671 4.777437 5.186088 7.123688 45 H 4.587353 6.828753 5.986968 6.997033 6.638746 46 H 4.601625 5.586872 4.467206 5.936919 3.805231 47 H 2.673522 8.952791 7.776985 9.066236 8.135451 48 H 2.673042 8.063806 6.698897 8.297368 6.059882 36 37 38 39 40 36 H 0.000000 37 H 1.774223 0.000000 38 H 3.960180 4.799121 0.000000 39 H 3.086613 4.627164 2.395608 0.000000 40 H 4.984537 6.206185 5.990884 4.955611 0.000000 41 H 4.456877 6.227173 4.730955 2.502848 4.297049 42 H 6.207031 6.992343 4.582102 5.346802 4.208693 43 H 6.843903 5.658197 6.595782 8.270338 9.361606 44 H 7.146959 8.296675 3.770041 4.604929 6.603651 45 H 7.954005 6.668727 7.473801 9.247529 11.194483 46 H 5.518983 4.930924 4.345174 5.922109 9.466021 47 H 9.688636 8.464517 8.849855 10.689003 13.298961 48 H 7.827105 7.187265 6.446461 8.001821 11.900477 41 42 43 44 45 41 H 0.000000 42 H 6.128529 0.000000 43 H 10.429650 7.506321 0.000000 44 H 5.509666 4.167953 9.335746 0.000000 45 H 11.600637 9.299514 2.266695 10.381429 0.000000 46 H 8.399545 8.023743 4.774062 7.661702 4.294820 47 H 13.147092 11.261245 4.704526 11.655938 2.461890 48 H 10.445584 10.255895 6.323688 9.334358 4.959063 46 47 48 46 H 0.000000 47 H 4.958911 0.000000 48 H 2.485698 4.301027 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2894350 0.0617832 0.0598766 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3108.3030300366 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : TetraHydroFuran, Eps= 7.425700 Eps(inf)= 1.974025 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-44069.chk" B after Tr= -0.000428 -0.000143 0.000224 Rot= 1.000000 0.000005 0.000012 0.000010 Ang= 0.00 deg. ExpMin= 1.17D-01 ExpMax= 2.19D+04 ExpMxC= 3.30D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 1009 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 1009 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= 41314563. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 241. Iteration 1 A*A^-1 deviation from orthogonality is 2.56D-15 for 1344 232. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 241. Iteration 1 A^-1*A deviation from orthogonality is 2.66D-15 for 3136 598. EnCoef did 3 forward-backward iterations Error on total polarization charges = 0.00945 SCF Done: E(RM062X) = -1794.87981442 A.U. after 10 cycles NFock= 10 Conv=0.79D-08 -V/T= 2.0070 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000019659 -0.000012757 -0.000005902 2 9 -0.000000228 -0.000002941 -0.000000630 3 9 -0.000001926 0.000001103 -0.000000191 4 8 0.000000865 0.000003639 0.000000152 5 7 0.000004681 0.000005665 0.000010104 6 7 -0.000001495 -0.000004254 0.000004228 7 7 -0.000002275 -0.000000682 0.000003729 8 7 -0.000001315 -0.000000192 0.000003713 9 7 0.020416698 0.005868044 -0.009553772 10 6 0.000002823 -0.000003492 -0.000003051 11 6 0.000002584 -0.000001466 -0.000001620 12 6 0.000001824 -0.000006171 -0.000000563 13 6 -0.000001778 0.000008792 0.000003743 14 6 0.000001995 0.000000794 -0.000001116 15 6 -0.000012978 -0.000008925 0.000016018 16 6 0.000000205 0.000002020 0.000000670 17 6 0.000000657 -0.000004077 -0.000000135 18 6 -0.000006010 -0.000008600 0.000021924 19 6 -0.000000364 -0.000000572 -0.000000202 20 6 -0.000000939 0.000001865 0.000000609 21 6 -0.000001452 -0.000005703 -0.000000163 22 6 0.000004614 0.000011375 -0.000015906 23 6 0.000001365 0.000000881 0.000000380 24 6 0.000056463 0.000016500 -0.000028113 25 6 -0.000001194 -0.000000125 0.000004761 26 6 -0.000093579 -0.000023016 -0.000001539 27 6 -0.000059711 -0.000018156 0.000067812 28 6 0.000007051 0.000078995 -0.000239177 29 6 0.000211595 -0.000013550 0.000138521 30 6 -0.000510712 -0.000144673 0.000234026 31 6 -0.019978928 -0.005737592 0.009347362 32 1 -0.000006819 0.000001425 -0.000006132 33 1 -0.000000482 -0.000000436 -0.000000409 34 1 0.000003961 -0.000003421 0.000001264 35 1 -0.000001529 0.000002726 -0.000002841 36 1 -0.000000891 -0.000000701 -0.000002501 37 1 0.000001937 0.000001252 -0.000003862 38 1 -0.000003571 -0.000000824 -0.000000746 39 1 -0.000000311 0.000003395 0.000000981 40 1 0.000000168 -0.000001407 -0.000000240 41 1 -0.000000647 0.000003051 0.000000578 42 1 0.000001289 -0.000002057 0.000003863 43 1 0.000000058 -0.000002010 -0.000004695 44 1 -0.000000522 0.000001080 0.000005828 45 1 -0.000010232 -0.000007734 0.000003337 46 1 -0.000007802 -0.000001137 0.000005020 47 1 0.000005873 -0.000001153 0.000001115 48 1 0.000000646 0.000005223 -0.000006236 ------------------------------------------------------------------- Cartesian Forces: Max 0.020416698 RMS 0.002716322 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.023292129 RMS 0.001444990 Search for a local minimum. Step number 242 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 63 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Use linear search instead of GDIIS. Skip linear search -- no minimum in search direction. Steepest descent instead of Quadratic search. Steepest descent step scaled to max of 0.05000. Iteration 1 RMS(Cart)= 0.00313743 RMS(Int)= 0.00000013 Iteration 2 RMS(Cart)= 0.00000037 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29786 -0.00001 0.00000 -0.00002 -0.00002 3.29784 R2 3.24212 0.00002 0.00000 0.00005 0.00005 3.24216 R3 2.55464 -0.00000 0.00000 -0.00000 -0.00000 2.55464 R4 2.53213 0.00000 0.00000 0.00000 0.00000 2.53214 R5 2.65869 0.00000 0.00000 0.00000 0.00000 2.65869 R6 1.83934 -0.00000 0.00000 -0.00000 -0.00000 1.83934 R7 2.54914 -0.00000 0.00000 -0.00000 -0.00000 2.54914 R8 2.74124 0.00000 0.00000 0.00001 0.00001 2.74125 R9 2.53557 -0.00000 0.00000 -0.00000 -0.00000 2.53556 R10 2.44880 0.00001 0.00000 0.00003 0.00003 2.44883 R11 2.60880 0.00001 0.00000 0.00002 0.00002 2.60882 R12 2.49833 0.00000 0.00000 0.00000 0.00000 2.49833 R13 2.49886 0.00000 0.00000 0.00000 0.00000 2.49886 R14 2.56132 -0.00000 0.00000 -0.00000 -0.00000 2.56131 R15 2.17104 0.02329 0.00000 0.05000 0.05000 2.22104 R16 2.93984 0.00000 0.00000 0.00000 0.00000 2.93984 R17 2.92473 -0.00000 0.00000 -0.00000 -0.00000 2.92473 R18 2.89469 0.00000 0.00000 0.00000 0.00000 2.89469 R19 2.89268 -0.00000 0.00000 -0.00000 -0.00000 2.89268 R20 2.84856 0.00000 0.00000 0.00001 0.00001 2.84856 R21 2.06948 0.00000 0.00000 0.00000 0.00000 2.06948 R22 2.06506 -0.00000 0.00000 -0.00000 -0.00000 2.06506 R23 2.05967 -0.00000 0.00000 -0.00000 -0.00000 2.05967 R24 2.63333 0.00000 0.00000 0.00000 0.00000 2.63333 R25 2.63704 -0.00000 0.00000 -0.00000 -0.00000 2.63704 R26 2.06065 -0.00000 0.00000 -0.00000 -0.00000 2.06065 R27 2.06427 0.00000 0.00000 0.00000 0.00000 2.06427 R28 2.06364 0.00000 0.00000 0.00000 0.00000 2.06364 R29 2.61507 0.00000 0.00000 0.00000 0.00000 2.61507 R30 2.63055 0.00000 0.00000 0.00000 0.00000 2.63055 R31 2.04781 0.00000 0.00000 0.00000 0.00000 2.04781 R32 2.58574 -0.00001 0.00000 -0.00002 -0.00002 2.58572 R33 2.78745 0.00004 0.00000 0.00009 0.00009 2.78755 R34 2.62053 -0.00000 0.00000 -0.00000 -0.00000 2.62053 R35 2.04592 0.00000 0.00000 0.00000 0.00000 2.04592 R36 2.61807 -0.00000 0.00000 -0.00000 -0.00000 2.61807 R37 2.04693 0.00000 0.00000 0.00000 0.00000 2.04693 R38 2.04313 -0.00000 0.00000 -0.00000 -0.00000 2.04313 R39 2.04066 -0.00000 0.00000 -0.00001 -0.00001 2.04065 R40 2.64793 -0.00007 0.00000 -0.00015 -0.00015 2.64777 R41 2.64704 -0.00007 0.00000 -0.00015 -0.00015 2.64689 R42 2.04175 0.00000 0.00000 0.00000 0.00000 2.04175 R43 2.61862 0.00009 0.00000 0.00019 0.00019 2.61880 R44 2.04953 0.00001 0.00000 0.00002 0.00002 2.04955 R45 2.62063 0.00009 0.00000 0.00019 0.00019 2.62082 R46 2.04768 0.00000 0.00000 0.00001 0.00001 2.04768 R47 2.64596 -0.00017 0.00000 -0.00037 -0.00037 2.64560 R48 2.04867 0.00001 0.00000 0.00001 0.00001 2.04869 R49 2.64400 -0.00018 0.00000 -0.00038 -0.00038 2.64362 R50 2.04885 0.00001 0.00000 0.00001 0.00001 2.04887 R51 2.71717 0.00050 0.00000 0.00107 0.00107 2.71824 A1 1.56070 -0.00000 0.00000 -0.00001 -0.00001 1.56069 A2 1.87636 -0.00000 0.00000 -0.00000 -0.00000 1.87636 A3 2.09758 0.00000 0.00000 0.00000 0.00000 2.09759 A4 1.91305 -0.00000 0.00000 -0.00000 -0.00000 1.91305 A5 2.26401 -0.00000 0.00000 -0.00000 -0.00000 2.26401 A6 1.95073 0.00001 0.00000 0.00003 0.00003 1.95076 A7 1.79294 0.00000 0.00000 0.00000 0.00000 1.79294 A8 1.79177 -0.00000 0.00000 -0.00000 -0.00000 1.79177 A9 1.87144 0.00000 0.00000 0.00000 0.00000 1.87144 A10 1.90142 0.00000 0.00000 0.00000 0.00000 1.90142 A11 1.92966 -0.00000 0.00000 -0.00000 -0.00000 1.92966 A12 1.92137 -0.00000 0.00000 -0.00000 -0.00000 1.92136 A13 1.91062 0.00000 0.00000 0.00000 0.00000 1.91062 A14 1.92852 0.00000 0.00000 0.00000 0.00000 1.92852 A15 1.94037 -0.00000 0.00000 -0.00000 -0.00000 1.94037 A16 1.94838 0.00000 0.00000 0.00000 0.00000 1.94838 A17 1.85789 -0.00000 0.00000 -0.00000 -0.00000 1.85789 A18 1.92056 0.00000 0.00000 0.00000 0.00000 1.92056 A19 1.91219 -0.00000 0.00000 -0.00000 -0.00000 1.91219 A20 1.88232 -0.00000 0.00000 -0.00000 -0.00000 1.88232 A21 1.92777 0.00000 0.00000 0.00000 0.00000 1.92777 A22 1.89948 0.00000 0.00000 0.00000 0.00000 1.89948 A23 1.87788 -0.00000 0.00000 -0.00000 -0.00000 1.87788 A24 1.89333 -0.00000 0.00000 -0.00000 -0.00000 1.89333 A25 1.95317 -0.00000 0.00000 -0.00000 -0.00000 1.95317 A26 1.91161 -0.00000 0.00000 -0.00000 -0.00000 1.91161 A27 2.13272 0.00000 0.00000 0.00000 0.00000 2.13273 A28 2.11511 -0.00000 0.00000 -0.00000 -0.00000 2.11511 A29 2.03535 -0.00000 0.00000 -0.00000 -0.00000 2.03535 A30 1.91672 -0.00000 0.00000 -0.00000 -0.00000 1.91672 A31 1.92914 0.00000 0.00000 0.00000 0.00000 1.92915 A32 1.91892 -0.00000 0.00000 -0.00000 -0.00000 1.91892 A33 1.90343 -0.00000 0.00000 -0.00000 -0.00000 1.90343 A34 1.89927 0.00000 0.00000 0.00000 0.00000 1.89927 A35 1.89592 -0.00000 0.00000 -0.00000 -0.00000 1.89592 A36 1.98867 -0.00000 0.00000 -0.00001 -0.00001 1.98866 A37 2.11414 -0.00000 0.00000 -0.00000 -0.00000 2.11414 A38 2.18037 0.00000 0.00000 0.00001 0.00001 2.18038 A39 2.07459 0.00000 0.00000 0.00000 0.00000 2.07459 A40 2.04855 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Maximum Force 0.023292 0.000002 NO RMS Force 0.001445 0.000001 NO Maximum Displacement 0.044400 0.000006 NO RMS Displacement 0.003137 0.000004 NO Predicted change in Energy=-7.323449D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.753955 -1.552711 2.612807 2 9 0 -3.555324 -0.921197 1.741650 3 9 0 -6.940002 -0.985263 -1.488481 4 8 0 -0.784339 0.305620 -1.223535 5 7 0 -2.201104 2.003574 0.785451 6 7 0 1.568046 -1.039091 0.239271 7 7 0 -1.992076 2.742732 -0.323428 8 7 0 -3.826402 3.466228 0.768614 9 7 0 8.709479 0.786345 -1.737729 10 6 0 -1.506651 -0.180377 -0.118324 11 6 0 -0.868198 -1.539694 0.287668 12 6 0 -1.385658 0.832430 1.045703 13 6 0 -2.976799 -0.397471 -0.489758 14 6 0 -0.781207 -2.489289 -0.909776 15 6 0 0.497110 -1.352051 0.898375 16 6 0 -3.934961 -0.762406 0.453947 17 6 0 -3.421350 -0.238877 -1.802973 18 6 0 2.666972 -0.933723 1.068198 19 6 0 -5.270623 -0.965956 0.154663 20 6 0 -4.753350 -0.434217 -2.157035 21 6 0 -3.303818 2.437609 1.414707 22 6 0 2.412642 -1.174446 2.390935 23 6 0 -5.653221 -0.794451 -1.167158 24 6 0 3.971769 -0.574751 0.481184 25 6 0 -2.990468 3.608675 -0.288743 26 6 0 5.155079 -0.658315 1.226830 27 6 0 4.032426 -0.140782 -0.849185 28 6 0 6.371971 -0.308322 0.663664 29 6 0 5.245133 0.210164 -1.423300 30 6 0 6.418331 0.128215 -0.665717 31 6 0 7.679162 0.490409 -1.255805 32 1 0 -1.521361 -1.972948 1.052497 33 1 0 -0.340784 1.141486 1.128741 34 1 0 -1.715520 0.405078 1.992544 35 1 0 -0.120069 -2.068561 -1.668037 36 1 0 -1.770033 -2.646858 -1.346420 37 1 0 -0.382615 -3.454825 -0.591351 38 1 0 -1.022544 1.242126 -1.340141 39 1 0 -2.695586 0.036374 -2.559155 40 1 0 -5.980879 -1.244845 0.922713 41 1 0 -5.095704 -0.312103 -3.177419 42 1 0 -3.672294 1.983186 2.323923 43 1 0 3.091303 -1.143585 3.230324 44 1 0 -3.111950 4.366699 -1.049015 45 1 0 5.131948 -1.010461 2.252381 46 1 0 3.115723 -0.080686 -1.423819 47 1 0 7.285928 -0.376071 1.242806 48 1 0 5.289515 0.548200 -2.452514 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.441577 0.000000 3 F 8.737249 4.679091 0.000000 4 O 4.531805 4.239783 6.295138 0.000000 5 N 4.971796 3.361920 6.046575 2.987691 0.000000 6 N 2.561293 5.340408 8.681872 3.079247 4.874691 7 N 5.883280 4.486944 6.303750 2.865020 1.348948 8 N 7.040629 4.502197 5.882581 4.817909 2.186603 9 N 9.364226 12.862627 15.751412 9.519878 11.264498 10 C 3.801672 2.864503 5.660960 1.406918 2.463477 11 C 2.835105 3.117251 6.350504 2.386619 3.818269 12 C 3.566883 2.875239 6.369995 2.405942 1.450607 13 C 4.987886 2.363930 4.129156 2.416535 2.827167 14 C 3.955059 4.145444 6.366141 2.812467 5.007566 15 C 1.745139 4.161606 7.819351 2.982027 4.307358 16 C 5.222182 1.351857 3.585103 3.725727 3.281280 17 C 6.217591 3.612182 3.610666 2.754279 3.635591 18 C 2.535467 6.258647 9.941489 4.324299 5.692611 19 C 6.533169 2.337260 2.342460 4.862415 4.317169 20 C 7.371080 4.107574 2.352034 4.143890 4.595107 21 C 5.815807 3.384039 5.776365 4.225337 1.341763 22 C 1.715679 6.008521 10.127073 5.047343 5.827867 23 C 7.477632 3.588648 1.339949 4.991927 4.853734 24 C 3.981777 7.639759 11.095712 5.128517 6.696618 25 C 7.005683 4.996128 6.175958 4.080565 2.086465 26 C 4.700082 8.729563 12.400435 6.496934 7.835426 27 C 4.972655 8.055770 11.023431 4.851870 6.791700 28 C 6.075340 10.004441 13.501800 7.426387 8.880164 29 C 6.290355 9.420452 12.243807 6.033536 7.971283 30 C 6.757173 10.313606 13.429885 7.226416 8.939660 31 C 8.191397 11.712858 14.695295 8.465580 10.201767 32 H 2.790739 2.391259 6.065786 3.303846 4.043030 33 H 3.264904 3.868279 7.410978 2.535472 2.078902 34 H 3.211848 2.281848 6.430069 3.349650 2.061081 35 H 4.399504 4.974272 6.907768 2.505109 5.189662 36 H 4.821115 3.962492 5.432279 3.115095 5.133927 37 H 3.895697 4.682761 7.064199 3.834316 5.915793 38 H 5.156826 4.537882 6.324522 0.973335 2.546949 39 H 6.416675 4.489211 4.495014 2.347177 3.911621 40 H 6.950481 2.580450 2.607902 5.832182 4.985756 41 H 8.323721 5.190473 2.589806 4.773585 5.426362 42 H 5.672539 2.964484 5.833012 4.872266 2.128782 43 H 2.451920 6.814930 11.086897 6.079282 6.625073 44 H 7.962008 5.995517 6.594741 4.684079 3.127182 45 H 4.426146 8.702730 12.638301 6.986882 8.062875 46 H 4.902974 7.431656 10.096536 3.924262 6.123207 47 H 6.777024 10.866404 14.498556 8.466212 9.791612 48 H 7.116362 9.898551 12.362927 6.201688 8.289264 6 7 8 9 10 6 N 0.000000 7 N 5.224297 0.000000 8 N 7.048274 2.254053 0.000000 9 N 7.631568 10.970460 13.061847 0.000000 10 C 3.212324 2.970231 4.411988 10.388761 0.000000 11 C 2.487615 4.469420 5.834513 10.062037 1.555698 12 C 3.588494 2.427244 3.601514 10.471935 1.547701 13 C 4.647448 3.295181 4.151325 11.812195 1.531805 14 C 2.990380 5.402227 6.896260 10.074146 2.546319 15 C 1.295865 4.945311 6.474983 8.886214 2.534079 16 C 5.514138 4.082291 4.241715 12.926096 2.561824 17 C 5.450245 3.622412 4.528237 12.174250 2.550987 18 C 1.380529 6.095873 7.849409 6.880681 4.403918 19 C 6.839583 4.973108 4.701805 14.216012 3.854756 20 C 6.787356 4.591269 4.963076 13.524547 3.842113 21 C 6.099520 2.198836 1.322342 12.529319 3.526166 22 C 2.315452 6.489498 7.943138 7.780793 4.758719 23 C 7.361017 5.160186 5.023731 14.460692 4.321016 24 C 2.460085 6.871720 8.787696 5.405744 5.525217 25 C 6.531506 1.322061 1.355389 12.122453 4.072796 26 C 3.739930 8.065498 9.893878 4.848651 6.812967 27 C 2.839871 6.699679 8.797100 4.850145 5.587227 28 C 4.877687 8.957710 10.874973 3.525470 7.918368 29 C 4.224423 7.746019 9.884290 3.525982 6.887820 30 C 5.070194 8.814069 10.869875 2.613754 7.949856 31 C 6.474594 9.973722 12.055362 1.175323 9.280246 32 H 3.328342 4.934813 5.914257 10.957607 2.141109 33 H 3.031452 2.720211 4.205193 9.500003 2.159107 34 H 3.992667 3.302247 3.914647 11.078850 2.200488 35 H 2.747246 5.334878 7.092818 9.279885 2.808817 36 H 4.030149 5.490309 6.787624 11.034500 2.767872 37 H 3.214153 6.408733 7.849213 10.097915 3.494169 38 H 3.796004 2.055606 4.153926 9.750799 1.936675 39 H 5.212137 3.580192 4.910875 11.459176 2.723638 40 H 7.582591 5.776174 5.182638 15.066861 4.715460 41 H 7.523819 5.206706 5.608752 13.923447 4.717702 42 H 6.398522 3.226222 2.154564 13.085785 3.916068 43 H 3.358218 7.319383 8.669777 7.744036 5.769090 44 H 7.265301 2.101871 2.150597 12.370912 4.911117 45 H 4.093267 8.454169 10.123949 5.652276 7.097907 46 H 2.465707 5.939037 8.098176 5.669250 4.804227 47 H 5.843017 9.912688 11.767412 3.501614 8.899461 48 H 4.859479 7.897503 10.099034 3.501969 7.222682 11 12 13 14 15 11 C 0.000000 12 C 2.543493 0.000000 13 C 2.520965 2.530223 0.000000 14 C 1.530742 3.901677 3.061494 0.000000 15 C 1.507394 2.887643 3.860852 2.489340 0.000000 16 C 3.168101 3.064739 1.393497 3.845522 4.493156 17 C 3.547040 3.661516 1.395461 3.582250 4.887818 18 C 3.670674 4.420815 5.879365 4.268735 2.216335 19 C 4.441646 4.372768 2.449508 4.858852 5.828286 20 C 4.721553 4.816978 2.436657 4.642941 6.143718 21 C 4.798063 2.528260 3.430978 6.003425 5.392140 22 C 3.914211 4.501586 6.160207 4.777465 2.434860 23 C 5.056516 5.074997 2.789211 5.164808 6.511828 24 C 4.939012 5.567842 7.018315 5.309520 3.584899 25 C 5.598391 3.473283 4.011209 6.515496 6.179098 26 C 6.159442 6.710914 8.315176 6.569402 4.720788 27 C 5.221638 5.821802 7.023127 5.356325 4.125482 28 C 7.353753 7.850355 9.420075 7.642007 5.971470 29 C 6.585000 7.102857 8.297040 6.623256 5.511299 30 C 7.535540 8.020419 9.411470 7.664478 6.300669 31 C 8.919696 9.358679 10.720291 8.976423 7.721206 32 H 1.095123 2.808667 2.641776 2.159850 2.117425 33 H 2.859073 1.092782 3.454924 4.187130 2.640618 34 H 2.721525 1.089930 2.897712 4.204018 3.029924 35 H 2.159670 4.169155 3.513088 1.090447 2.735098 36 H 2.170106 4.239746 2.692563 1.092366 3.443191 37 H 2.162450 4.697510 4.010926 1.092030 2.723023 38 H 3.226780 2.447847 2.688966 3.763896 3.748340 39 H 3.731989 3.917222 2.133004 3.572713 4.906684 40 H 5.160400 5.044428 3.426020 5.651836 6.478921 41 H 5.602287 5.736651 3.423532 5.338280 6.998082 42 H 4.941658 2.861257 3.750739 6.230428 5.526294 43 H 4.949119 5.359141 7.156645 5.826464 3.494465 44 H 6.458067 4.456342 4.798786 7.242674 7.037169 45 H 6.335766 6.879790 8.581775 6.866700 4.840635 46 H 4.574879 5.214858 6.171842 4.609953 3.723720 47 H 8.291928 8.757609 10.407967 8.612663 6.867257 48 H 7.055872 7.541634 8.548605 6.961325 6.148704 16 17 18 19 20 16 C 0.000000 17 C 2.373092 0.000000 18 C 6.632659 6.767134 0.000000 19 C 1.383834 2.789407 7.990056 0.000000 20 C 2.755848 1.392027 8.106344 2.427811 0.000000 21 C 3.400220 4.186986 6.865586 4.127988 4.806856 22 C 6.649343 7.245662 1.368307 8.004807 8.519589 23 C 2.362504 2.386246 8.616369 1.386725 1.385422 24 C 7.909003 7.745217 1.475107 9.256428 9.116339 25 C 4.533211 4.157187 7.381144 5.130591 4.789910 26 C 9.123432 9.105536 2.508325 10.485202 10.472714 27 C 8.097149 7.515193 2.483864 9.393368 8.887431 28 C 10.319061 10.099419 3.779126 11.672256 11.478020 29 C 9.420407 8.686410 3.763370 10.698334 10.046056 30 C 10.451675 9.911984 4.266951 11.768682 11.284804 31 C 11.805958 11.137891 5.705365 13.107530 12.499380 32 H 2.765708 3.843263 4.315364 3.984609 4.807759 33 H 4.122895 4.471044 3.654689 5.449170 5.722753 34 H 2.942145 4.210758 4.674723 4.230402 5.210742 35 H 4.556562 3.776826 4.067239 5.573705 4.937357 36 H 3.388126 2.955277 5.334062 4.163270 3.801718 37 H 4.578311 4.587403 4.290692 5.535669 5.538842 38 H 3.964729 2.856896 4.913953 5.015600 4.170894 39 H 3.354532 1.083656 6.546435 3.873021 2.148848 40 H 2.153664 3.872017 8.654668 1.082655 3.413033 41 H 3.838870 2.167470 8.869657 3.400131 1.083191 42 H 3.332278 4.693805 7.090239 3.994720 5.204950 43 H 7.564520 8.280534 2.213343 8.911401 9.542821 44 H 5.407768 4.677126 8.122377 5.877577 5.193331 45 H 9.246877 9.497376 2.735743 10.612064 10.839471 46 H 7.328225 6.549970 2.671928 8.579400 7.911061 47 H 11.255216 11.132897 4.655773 12.617408 12.510256 48 H 9.759926 8.770437 4.633491 10.982102 10.095127 21 22 23 24 25 21 C 0.000000 22 C 6.832120 0.000000 23 C 4.757303 8.823976 0.000000 24 C 7.929687 2.537254 9.767585 0.000000 25 C 2.090772 7.697565 5.220094 8.158835 0.000000 26 C 9.009605 3.023656 11.071091 1.401141 9.319555 27 C 8.098999 3.767033 9.712885 1.400674 7.980825 28 C 10.085886 4.405669 12.173474 2.421829 10.193390 29 C 9.279028 4.948589 10.947555 2.421695 8.981215 30 C 10.206941 5.204382 12.117141 2.791990 10.038984 31 C 11.469484 6.618662 13.394444 4.230421 11.157947 32 H 4.770887 4.231477 4.836113 5.697001 5.925514 33 H 3.246734 3.812876 6.102539 4.686461 3.888072 34 H 2.643438 4.437942 5.189226 5.965696 4.134343 35 H 6.320216 4.867167 5.700000 4.857340 6.509427 36 H 5.985660 5.799188 4.306122 6.371974 6.460637 37 H 6.875934 4.680557 5.931983 5.329710 7.535615 38 H 3.771284 5.617939 5.061693 5.617955 3.252494 39 H 4.682677 7.215502 3.372763 7.353282 4.243001 40 H 4.579212 8.521257 2.162816 9.984947 5.828108 41 H 5.644413 9.387516 2.141176 9.781279 5.305560 42 H 1.081179 6.855769 4.881289 8.268641 3.151686 43 H 7.551092 1.079865 9.794205 2.942204 8.482673 44 H 3.134985 8.547436 5.754084 8.771460 1.080450 45 H 9.151668 2.727767 11.316350 2.161712 9.683356 46 H 7.457180 4.030258 8.801687 2.146148 7.223942 47 H 10.958515 5.069962 13.168315 3.406346 11.127810 48 H 9.610964 5.890917 11.099474 3.406473 9.088813 26 27 28 29 30 26 C 0.000000 27 C 2.416201 0.000000 28 C 1.385812 2.791102 0.000000 29 C 2.790260 1.386877 2.427758 0.000000 30 C 2.407523 2.408020 1.399989 1.398942 0.000000 31 C 3.722100 3.723227 2.455826 2.455827 1.438431 32 H 6.806872 6.149616 8.076314 7.528677 8.390819 33 H 5.783893 4.968035 6.883264 6.211501 7.066288 34 H 6.994445 6.435237 8.226930 7.756073 8.561690 35 H 6.180310 4.650813 7.119118 5.834198 6.970017 36 H 7.650693 6.340047 8.706401 7.575027 8.672582 37 H 6.464697 5.526477 7.556452 6.767261 7.687429 38 H 6.954426 5.263667 7.816519 6.352608 7.553956 39 H 8.743525 6.944173 9.629432 8.023427 9.308975 40 H 11.155540 10.228629 12.391008 11.560457 12.575722 41 H 11.162250 9.421931 12.093862 10.501553 11.793029 42 H 9.279206 8.598986 10.435264 9.833910 10.686420 43 H 2.916959 4.305081 4.248315 5.303568 5.278799 44 H 9.938512 8.449818 10.711389 9.341184 10.437333 45 H 1.084573 3.403675 2.134169 3.874709 3.386246 46 H 3.393902 1.083587 3.874604 2.149182 3.394934 47 H 2.149519 3.875185 1.084118 3.408318 2.156267 48 H 3.874444 2.150729 3.408212 1.084214 2.154821 31 32 33 34 35 31 C 0.000000 32 H 9.800306 0.000000 33 H 8.392228 3.331557 0.000000 34 H 9.940780 2.564448 1.782793 0.000000 35 H 8.218653 3.061710 4.263224 4.697255 0.000000 36 H 9.956804 2.504156 4.745601 4.523932 1.777709 37 H 8.999923 2.488964 4.907804 4.832391 1.774798 38 H 8.734522 4.038593 2.563260 3.505375 3.447118 39 H 10.466148 4.296535 4.512975 4.670593 3.443564 40 H 13.941081 4.520429 6.127617 4.696815 6.460618 41 H 12.943486 5.781568 6.577629 6.218401 5.488199 42 H 11.995765 4.679106 3.638115 2.535587 6.706020 43 H 6.621460 5.167925 4.627896 5.199616 5.929792 44 H 11.468064 6.865672 4.777445 5.186091 7.123701 45 H 4.587840 6.828808 5.987006 6.997077 6.638745 46 H 4.602103 5.587069 4.467293 5.937037 3.805474 47 H 2.673663 8.952908 7.777064 9.066332 8.135497 48 H 2.673175 8.064076 6.699078 8.297562 6.060234 36 37 38 39 40 36 H 0.000000 37 H 1.774223 0.000000 38 H 3.960173 4.799119 0.000000 39 H 3.086602 4.627155 2.395601 0.000000 40 H 4.984558 6.206203 5.990878 4.955611 0.000000 41 H 4.456874 6.227171 4.730946 2.502849 4.297048 42 H 6.207038 6.992337 4.582108 5.346821 4.208698 43 H 6.843903 5.658192 6.595795 8.270337 9.361614 44 H 7.146969 8.296684 3.770057 4.604953 6.603627 45 H 7.954025 6.668743 7.473830 9.247542 11.194547 46 H 5.519225 4.931144 4.345352 5.922331 9.466237 47 H 9.688704 8.464597 8.849908 10.689043 13.299074 48 H 7.827456 7.187572 6.446781 8.002198 11.900796 41 42 43 44 45 41 H 0.000000 42 H 6.128558 0.000000 43 H 10.429652 7.506298 0.000000 44 H 5.509680 4.167953 9.335755 0.000000 45 H 11.600660 9.299555 2.266787 10.381471 0.000000 46 H 8.399774 8.023859 4.774034 7.661829 4.294659 47 H 13.147140 11.261329 4.704698 11.655993 2.461975 48 H 10.445975 10.256098 6.323679 9.334632 4.958860 46 47 48 46 H 0.000000 47 H 4.958704 0.000000 48 H 2.485776 4.300619 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2892892 0.0617360 0.0598290 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3107.4268116808 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : TetraHydroFuran, Eps= 7.425700 Eps(inf)= 1.974025 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-44069.chk" B after Tr= 0.000428 0.000145 -0.000221 Rot= 1.000000 -0.000005 -0.000012 -0.000010 Ang= -0.00 deg. ExpMin= 1.17D-01 ExpMax= 2.19D+04 ExpMxC= 3.30D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 1009 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 1009 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= 41359107. Iteration 1 A*A^-1 deviation from unit magnitude is 3.44D-15 for 2770. Iteration 1 A*A^-1 deviation from orthogonality is 1.98D-15 for 2307 2045. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 2267. Iteration 1 A^-1*A deviation from orthogonality is 2.00D-15 for 3358 2948. Error on total polarization charges = 0.00946 SCF Done: E(RM062X) = -1794.87932469 A.U. after 10 cycles NFock= 10 Conv=0.84D-08 -V/T= 2.0070 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000038717 0.000000690 0.000002612 2 9 0.000002038 -0.000003116 -0.000000161 3 9 0.000002774 0.000001682 0.000001058 4 8 0.000004206 -0.000002111 0.000005049 5 7 0.000007050 0.000002647 0.000011091 6 7 0.000003331 0.000006607 -0.000011964 7 7 -0.000000191 -0.000001112 0.000000830 8 7 0.000000916 -0.000004075 0.000005979 9 7 -0.035992162 -0.010334651 0.016836344 10 6 0.000001230 0.000003461 -0.000005122 11 6 -0.000001160 -0.000002170 -0.000003995 12 6 -0.000001485 -0.000002415 -0.000001729 13 6 -0.000002685 0.000005311 0.000005384 14 6 0.000006730 -0.000002709 -0.000001688 15 6 0.000019258 0.000001093 -0.000018344 16 6 -0.000001836 0.000002117 0.000000052 17 6 0.000000957 -0.000003890 -0.000001622 18 6 0.000013585 0.000001437 -0.000043733 19 6 0.000000842 -0.000000359 0.000000358 20 6 0.000000618 0.000002466 0.000000246 21 6 -0.000005452 -0.000003411 0.000001481 22 6 -0.000012045 -0.000002382 0.000027454 23 6 -0.000002662 0.000000285 -0.000000208 24 6 -0.000100242 -0.000023360 0.000046854 25 6 0.000000237 -0.000000766 0.000004031 26 6 0.000168543 0.000017941 -0.000007636 27 6 0.000101784 0.000057839 -0.000114506 28 6 -0.000012405 -0.000137438 0.000418254 29 6 -0.000373758 0.000029300 -0.000246148 30 6 0.000899893 0.000257770 -0.000414898 31 6 0.035218698 0.010117638 -0.016476289 32 1 -0.000005367 0.000001589 -0.000005551 33 1 0.000000116 0.000001961 -0.000000515 34 1 0.000002334 -0.000003159 0.000002068 35 1 -0.000001990 0.000003060 -0.000003501 36 1 0.000000570 0.000001149 0.000000225 37 1 0.000001420 0.000001096 -0.000004618 38 1 -0.000004382 0.000002135 -0.000001066 39 1 -0.000000974 0.000003253 0.000000433 40 1 0.000000341 -0.000001365 -0.000000173 41 1 -0.000000302 0.000003125 0.000000754 42 1 0.000000920 -0.000001902 0.000004085 43 1 0.000001710 -0.000003673 0.000003315 44 1 -0.000000387 0.000000937 0.000005797 45 1 0.000019652 0.000002175 -0.000013131 46 1 0.000013121 0.000005929 -0.000010887 47 1 -0.000009525 -0.000000888 -0.000006786 48 1 -0.000002581 0.000000259 0.000010515 ------------------------------------------------------------------- Cartesian Forces: Max 0.035992162 RMS 0.004788161 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.041057890 RMS 0.002547136 Search for a local minimum. Step number 243 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 63 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Use linear search instead of GDIIS. Skip linear search -- no minimum in search direction. Steepest descent instead of Quadratic search. Steepest descent step scaled to max of 0.05000. Iteration 1 RMS(Cart)= 0.00313859 RMS(Int)= 0.00000014 Iteration 2 RMS(Cart)= 0.00000028 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29784 0.00002 0.00000 0.00002 0.00002 3.29786 R2 3.24216 -0.00004 0.00000 -0.00005 -0.00005 3.24212 R3 2.55464 0.00000 0.00000 0.00000 0.00000 2.55464 R4 2.53214 -0.00000 0.00000 -0.00000 -0.00000 2.53213 R5 2.65869 -0.00000 0.00000 -0.00000 -0.00000 2.65869 R6 1.83934 0.00000 0.00000 0.00000 0.00000 1.83934 R7 2.54914 0.00000 0.00000 0.00000 0.00000 2.54914 R8 2.74125 -0.00000 0.00000 -0.00001 -0.00001 2.74124 R9 2.53556 0.00000 0.00000 0.00000 0.00000 2.53557 R10 2.44883 -0.00002 0.00000 -0.00003 -0.00003 2.44880 R11 2.60882 -0.00002 0.00000 -0.00002 -0.00002 2.60880 R12 2.49833 -0.00000 0.00000 -0.00000 -0.00000 2.49833 R13 2.49886 -0.00000 0.00000 -0.00000 -0.00000 2.49886 R14 2.56131 0.00000 0.00000 0.00000 0.00000 2.56132 R15 2.22104 -0.04106 0.00000 -0.05000 -0.05000 2.17104 R16 2.93984 -0.00000 0.00000 -0.00000 -0.00000 2.93984 R17 2.92473 0.00000 0.00000 0.00000 0.00000 2.92473 R18 2.89469 -0.00000 0.00000 -0.00000 -0.00000 2.89469 R19 2.89268 0.00000 0.00000 0.00000 0.00000 2.89268 R20 2.84856 -0.00000 0.00000 -0.00001 -0.00001 2.84856 R21 2.06948 -0.00000 0.00000 -0.00000 -0.00000 2.06948 R22 2.06506 0.00000 0.00000 0.00000 0.00000 2.06506 R23 2.05967 0.00000 0.00000 0.00000 0.00000 2.05967 R24 2.63333 -0.00000 0.00000 -0.00000 -0.00000 2.63333 R25 2.63704 0.00000 0.00000 0.00000 0.00000 2.63704 R26 2.06065 0.00000 0.00000 0.00000 0.00000 2.06065 R27 2.06427 -0.00000 0.00000 -0.00000 -0.00000 2.06427 R28 2.06364 -0.00000 0.00000 -0.00000 -0.00000 2.06364 R29 2.61507 -0.00000 0.00000 -0.00000 -0.00000 2.61507 R30 2.63055 -0.00000 0.00000 -0.00000 -0.00000 2.63055 R31 2.04781 -0.00000 0.00000 -0.00000 -0.00000 2.04781 R32 2.58572 0.00001 0.00000 0.00002 0.00002 2.58574 R33 2.78755 -0.00008 0.00000 -0.00010 -0.00010 2.78745 R34 2.62053 0.00000 0.00000 0.00000 0.00000 2.62053 R35 2.04592 -0.00000 0.00000 -0.00000 -0.00000 2.04592 R36 2.61807 0.00000 0.00000 0.00000 0.00000 2.61807 R37 2.04693 -0.00000 0.00000 -0.00000 -0.00000 2.04693 R38 2.04313 0.00000 0.00000 0.00000 0.00000 2.04313 R39 2.04065 0.00000 0.00000 0.00001 0.00001 2.04066 R40 2.64777 0.00013 0.00000 0.00015 0.00015 2.64792 R41 2.64689 0.00012 0.00000 0.00015 0.00015 2.64704 R42 2.04175 -0.00000 0.00000 -0.00000 -0.00000 2.04175 R43 2.61880 -0.00016 0.00000 -0.00019 -0.00019 2.61862 R44 2.04955 -0.00001 0.00000 -0.00002 -0.00002 2.04953 R45 2.62082 -0.00015 0.00000 -0.00019 -0.00019 2.62063 R46 2.04768 -0.00001 0.00000 -0.00001 -0.00001 2.04768 R47 2.64560 0.00030 0.00000 0.00037 0.00037 2.64596 R48 2.04869 -0.00001 0.00000 -0.00001 -0.00001 2.04867 R49 2.64362 0.00031 0.00000 0.00038 0.00038 2.64400 R50 2.04887 -0.00001 0.00000 -0.00001 -0.00001 2.04885 R51 2.71824 -0.00088 0.00000 -0.00107 -0.00107 2.71717 A1 1.56069 0.00000 0.00000 0.00001 0.00001 1.56070 A2 1.87636 -0.00000 0.00000 -0.00000 -0.00000 1.87636 A3 2.09759 -0.00000 0.00000 -0.00000 -0.00000 2.09758 A4 1.91305 0.00000 0.00000 0.00000 0.00000 1.91305 A5 2.26401 0.00000 0.00000 0.00000 0.00000 2.26401 A6 1.95076 -0.00002 0.00000 -0.00003 -0.00003 1.95073 A7 1.79294 -0.00000 0.00000 -0.00000 -0.00000 1.79294 A8 1.79177 0.00000 0.00000 0.00000 0.00000 1.79177 A9 1.87144 -0.00000 0.00000 -0.00000 -0.00000 1.87144 A10 1.90142 -0.00000 0.00000 -0.00000 -0.00000 1.90142 A11 1.92966 0.00000 0.00000 0.00000 0.00000 1.92966 A12 1.92136 0.00000 0.00000 0.00000 0.00000 1.92137 A13 1.91062 -0.00000 0.00000 -0.00000 -0.00000 1.91062 A14 1.92852 -0.00000 0.00000 -0.00000 -0.00000 1.92852 A15 1.94037 0.00000 0.00000 0.00000 0.00000 1.94037 A16 1.94838 -0.00000 0.00000 -0.00000 -0.00000 1.94838 A17 1.85789 0.00000 0.00000 0.00000 0.00000 1.85789 A18 1.92056 -0.00000 0.00000 -0.00000 -0.00000 1.92056 A19 1.91219 -0.00000 0.00000 -0.00000 -0.00000 1.91219 A20 1.88232 0.00000 0.00000 0.00000 0.00000 1.88232 A21 1.92777 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0.00001 2.10991 A59 2.25181 0.00001 0.00000 0.00002 0.00002 2.25182 A60 2.06681 -0.00000 0.00000 -0.00000 -0.00000 2.06681 A61 2.08225 -0.00000 0.00000 -0.00000 -0.00000 2.08225 A62 2.13413 0.00000 0.00000 0.00000 0.00000 2.13413 A63 2.11851 -0.00004 0.00000 -0.00004 -0.00004 2.11847 A64 2.08481 -0.00006 0.00000 -0.00007 -0.00007 2.08474 A65 2.07986 0.00009 0.00000 0.00011 0.00011 2.07997 A66 2.00136 0.00000 0.00000 0.00000 0.00000 2.00136 A67 2.12466 -0.00000 0.00000 -0.00000 -0.00000 2.12466 A68 2.15715 0.00000 0.00000 0.00000 0.00000 2.15715 A69 2.10629 0.00001 0.00000 0.00001 0.00001 2.10630 A70 2.09967 0.00001 0.00000 0.00002 0.00002 2.09969 A71 2.07715 -0.00002 0.00000 -0.00003 -0.00003 2.07712 A72 2.10534 0.00001 0.00000 0.00001 0.00001 2.10536 A73 2.07629 0.00001 0.00000 0.00001 0.00001 2.07630 A74 2.10155 -0.00002 0.00000 -0.00003 -0.00003 2.10152 A75 2.08715 -0.00009 0.00000 -0.00011 -0.00011 2.08704 A76 2.10297 0.00004 0.00000 0.00005 0.00005 2.10303 A77 2.09305 0.00005 0.00000 0.00006 0.00006 2.09310 A78 2.08784 -0.00009 0.00000 -0.00011 -0.00011 2.08773 A79 2.10325 0.00005 0.00000 0.00005 0.00005 2.10331 A80 2.09209 0.00005 0.00000 0.00006 0.00006 2.09215 A81 2.09986 0.00007 0.00000 0.00009 0.00009 2.09994 A82 2.09103 -0.00004 0.00000 -0.00005 -0.00005 2.09098 A83 2.09230 -0.00003 0.00000 -0.00004 -0.00004 2.09225 A84 3.14138 -0.00000 0.00000 -0.00000 -0.00000 3.14138 A85 3.14154 -0.00000 0.00000 -0.00000 -0.00000 3.14154 D1 0.00633 -0.00000 0.00000 -0.00000 -0.00000 0.00633 D2 -3.13700 -0.00000 0.00000 -0.00000 -0.00000 -3.13700 D3 -0.00627 0.00000 0.00000 0.00000 0.00000 -0.00627 D4 3.12698 -0.00000 0.00000 -0.00000 -0.00000 3.12698 D5 -2.89488 -0.00000 0.00000 -0.00001 -0.00001 -2.89488 D6 -0.81594 -0.00000 0.00000 -0.00000 -0.00000 -0.81594 D7 1.30654 -0.00000 0.00000 -0.00000 -0.00000 1.30654 D8 3.02904 -0.00000 0.00000 -0.00000 -0.00000 3.02904 D9 0.01432 0.00000 0.00000 0.00000 0.00000 0.01432 D10 -1.02093 0.00000 0.00000 0.00000 0.00000 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3.13968 -0.00000 0.00000 -0.00000 -0.00000 3.13968 D30 -0.92452 0.00000 0.00000 0.00001 0.00001 -0.92452 D31 1.22741 0.00000 0.00000 0.00000 0.00000 1.22741 D32 -3.00596 0.00000 0.00000 0.00000 0.00000 -3.00596 D33 -2.99058 0.00000 0.00000 0.00001 0.00001 -2.99057 D34 -0.83865 0.00000 0.00000 0.00000 0.00000 -0.83864 D35 1.21117 0.00000 0.00000 0.00000 0.00000 1.21117 D36 1.16943 0.00000 0.00000 0.00001 0.00001 1.16944 D37 -2.96182 0.00000 0.00000 0.00000 0.00000 -2.96182 D38 -0.91201 0.00000 0.00000 0.00000 0.00000 -0.91200 D39 1.29109 0.00000 0.00000 0.00000 0.00000 1.29110 D40 -0.78938 0.00000 0.00000 0.00000 0.00000 -0.78938 D41 -2.90033 0.00000 0.00000 0.00000 0.00000 -2.90032 D42 -2.94457 0.00000 0.00000 0.00000 0.00000 -2.94457 D43 1.25815 0.00000 0.00000 0.00000 0.00000 1.25815 D44 -0.85280 0.00000 0.00000 0.00000 0.00000 -0.85280 D45 -0.83208 -0.00000 0.00000 -0.00000 -0.00000 -0.83208 D46 -2.91255 0.00000 0.00000 0.00000 0.00000 -2.91255 D47 1.25969 0.00000 0.00000 0.00000 0.00000 1.25969 D48 -3.04128 0.00000 0.00000 0.00000 0.00000 -3.04128 D49 0.10197 0.00000 0.00000 0.00000 0.00000 0.10197 D50 1.18398 0.00000 0.00000 0.00000 0.00000 1.18398 D51 -1.95595 0.00000 0.00000 0.00001 0.00001 -1.95595 D52 -0.93488 0.00000 0.00000 0.00000 0.00000 -0.93488 D53 2.20837 0.00000 0.00000 0.00000 0.00000 2.20838 D54 1.10723 -0.00000 0.00000 -0.00000 -0.00000 1.10723 D55 -0.99366 -0.00000 0.00000 -0.00000 -0.00000 -0.99367 D56 -3.08664 -0.00000 0.00000 -0.00000 -0.00000 -3.08664 D57 -1.06054 -0.00000 0.00000 -0.00000 -0.00000 -1.06054 D58 3.12175 -0.00000 0.00000 -0.00000 -0.00000 3.12174 D59 1.02877 -0.00000 0.00000 -0.00000 -0.00000 1.02877 D60 -3.12727 -0.00000 0.00000 -0.00000 -0.00000 -3.12727 D61 1.05502 -0.00000 0.00000 -0.00000 -0.00000 1.05502 D62 -1.03795 -0.00000 0.00000 -0.00000 -0.00000 -1.03795 D63 1.85963 0.00001 0.00000 0.00001 0.00001 1.85964 D64 -1.28389 0.00001 0.00000 0.00001 0.00001 -1.28389 D65 -2.26042 0.00001 0.00000 0.00001 0.00001 -2.26041 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0.02101 D103 0.00796 0.00000 0.00000 0.00000 0.00000 0.00796 D104 -3.12069 0.00000 0.00000 0.00000 0.00000 -3.12069 D105 3.13512 -0.00000 0.00000 -0.00000 -0.00000 3.13512 D106 -0.00377 -0.00000 0.00000 -0.00000 -0.00000 -0.00377 D107 -0.00636 -0.00000 0.00000 -0.00000 -0.00000 -0.00636 D108 3.13793 -0.00000 0.00000 -0.00000 -0.00000 3.13793 D109 -0.00426 0.00000 0.00000 0.00000 0.00000 -0.00426 D110 -3.13942 0.00000 0.00000 0.00000 0.00000 -3.13942 D111 3.12456 -0.00000 0.00000 -0.00000 -0.00000 3.12456 D112 -0.01061 -0.00000 0.00000 -0.00000 -0.00000 -0.01061 D113 0.00110 0.00000 0.00000 0.00000 0.00000 0.00110 D114 -3.13891 0.00000 0.00000 0.00000 0.00000 -3.13891 D115 3.13995 0.00000 0.00000 0.00000 0.00000 3.13995 D116 -0.00006 0.00000 0.00000 0.00000 0.00000 -0.00005 D117 -0.00112 -0.00000 0.00000 -0.00000 -0.00000 -0.00112 D118 -3.13965 -0.00000 0.00000 -0.00000 -0.00000 -3.13965 D119 3.13408 -0.00000 0.00000 -0.00000 -0.00000 3.13408 D120 -0.00445 -0.00000 0.00000 -0.00000 -0.00000 -0.00445 D121 0.00269 0.00000 0.00000 0.00000 0.00000 0.00269 D122 3.14122 0.00000 0.00000 0.00000 0.00000 3.14122 D123 -3.14048 -0.00000 0.00000 -0.00000 -0.00000 -3.14048 D124 -0.00195 0.00000 0.00000 0.00000 0.00000 -0.00195 Item Value Threshold Converged? Maximum Force 0.041058 0.000002 NO RMS Force 0.002547 0.000001 NO Maximum Displacement 0.044420 0.000006 NO RMS Displacement 0.003139 0.000004 NO Predicted change in Energy=-1.965159D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.754743 -1.552553 2.612506 2 9 0 -3.554602 -0.921197 1.741638 3 9 0 -6.939509 -0.985415 -1.488249 4 8 0 -0.783884 0.305741 -1.223735 5 7 0 -2.200589 2.003625 0.785347 6 7 0 1.568633 -1.038867 0.238909 7 7 0 -1.991667 2.742788 -0.323549 8 7 0 -3.825953 3.466203 0.768615 9 7 0 8.685974 0.780116 -1.727465 10 6 0 -1.506102 -0.180290 -0.118478 11 6 0 -0.867563 -1.539582 0.287463 12 6 0 -1.385074 0.832521 1.045544 13 6 0 -2.976264 -0.397447 -0.489811 14 6 0 -0.780605 -2.489167 -0.909993 15 6 0 0.497773 -1.351883 0.898080 16 6 0 -3.934342 -0.762424 0.453963 17 6 0 -3.420915 -0.238874 -1.802995 18 6 0 2.667584 -0.933466 1.067778 19 6 0 -5.270016 -0.966033 0.154775 20 6 0 -4.752930 -0.434273 -2.156962 21 6 0 -3.303281 2.437611 1.414676 22 6 0 2.413376 -1.174215 2.390542 23 6 0 -5.652715 -0.794546 -1.167019 24 6 0 3.972277 -0.574435 0.480694 25 6 0 -2.990096 3.608685 -0.288800 26 6 0 5.155684 -0.657984 1.226341 27 6 0 4.032726 -0.140421 -0.849750 28 6 0 6.372465 -0.307966 0.663201 29 6 0 5.245235 0.210592 -1.424003 30 6 0 6.418636 0.128655 -0.666365 31 6 0 7.678902 0.490781 -1.256317 32 1 0 -1.520658 -1.972870 1.052331 33 1 0 -0.340208 1.141625 1.128511 34 1 0 -1.714852 0.405153 1.992407 35 1 0 -0.119536 -2.068404 -1.668294 36 1 0 -1.769453 -2.646776 -1.346571 37 1 0 -0.381949 -3.454686 -0.591600 38 1 0 -1.022139 1.242237 -1.340323 39 1 0 -2.695217 0.036409 -2.559229 40 1 0 -5.980204 -1.244954 0.922876 41 1 0 -5.095363 -0.312175 -3.177321 42 1 0 -3.671677 1.983175 2.323918 43 1 0 3.092096 -1.143332 3.229887 44 1 0 -3.111663 4.366701 -1.049066 45 1 0 5.132616 -1.010155 2.251877 46 1 0 3.115950 -0.080374 -1.424268 47 1 0 7.286461 -0.375684 1.242271 48 1 0 5.289497 0.548648 -2.453209 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.441562 0.000000 3 F 8.737239 4.679090 0.000000 4 O 4.531817 4.239775 6.295138 0.000000 5 N 4.971810 3.361908 6.046566 2.987687 0.000000 6 N 2.561298 5.340372 8.681843 3.079226 4.874668 7 N 5.883294 4.486932 6.303742 2.865009 1.348948 8 N 7.040641 4.502187 5.882565 4.817900 2.186601 9 N 9.337083 12.835920 15.726729 9.495103 11.239593 10 C 3.801683 2.864495 5.660955 1.406917 2.463473 11 C 2.835114 3.117243 6.350494 2.386616 3.818267 12 C 3.566898 2.875227 6.369988 2.405941 1.450604 13 C 4.987891 2.363928 4.129151 2.416536 2.827162 14 C 3.955064 4.145447 6.366140 2.812464 5.007565 15 C 1.745152 4.161590 7.819337 2.982023 4.307354 16 C 5.222177 1.351857 3.585100 3.725725 3.281271 17 C 6.217597 3.612182 3.610663 2.754284 3.635589 18 C 2.535432 6.258582 9.941439 4.324269 5.692572 19 C 6.533159 2.337261 2.342458 4.862414 4.317160 20 C 7.371081 4.107574 2.352033 4.143894 4.595103 21 C 5.815820 3.384030 5.776351 4.225333 1.341764 22 C 1.715655 6.008482 10.127049 5.047349 5.827863 23 C 7.477626 3.588649 1.339947 4.991929 4.853727 24 C 3.981690 7.639642 11.095616 5.128436 6.696527 25 C 7.005695 4.996116 6.175945 4.080553 2.086464 26 C 4.699998 8.729484 12.400399 6.496930 7.835393 27 C 4.972576 8.055585 11.023231 4.851666 6.791516 28 C 6.075162 10.004287 13.501716 7.426339 8.880069 29 C 6.290199 9.420157 12.243469 6.033195 7.970978 30 C 6.757007 10.313397 13.429694 7.226224 8.939464 31 C 8.190664 11.712089 14.694587 8.464872 10.201050 32 H 2.790746 2.391253 6.065769 3.303843 4.043031 33 H 3.264928 3.868267 7.410972 2.535470 2.078900 34 H 3.211858 2.281835 6.430061 3.349649 2.061079 35 H 4.399512 4.974274 6.907771 2.505105 5.189658 36 H 4.821118 3.962501 5.432280 3.115091 5.133924 37 H 3.895699 4.682766 7.064196 3.834313 5.915792 38 H 5.156842 4.537874 6.324522 0.973337 2.546945 39 H 6.416686 4.489211 4.495012 2.347185 3.911622 40 H 6.950466 2.580452 2.607901 5.832180 4.985746 41 H 8.323723 5.190473 2.589805 4.773591 5.426360 42 H 5.672552 2.964479 5.832998 4.872265 2.128783 43 H 2.451906 6.814898 11.086877 6.079291 6.625076 44 H 7.962021 5.995506 6.594728 4.684065 3.127181 45 H 4.426062 8.702645 12.638250 6.986877 8.062846 46 H 4.902871 7.431434 10.096308 3.924029 6.122992 47 H 6.776866 10.866260 14.498473 8.466168 9.791528 48 H 7.116214 9.898246 12.362567 6.201336 8.288943 6 7 8 9 10 6 N 0.000000 7 N 5.224272 0.000000 8 N 7.048248 2.254053 0.000000 9 N 7.604727 10.946921 13.038167 0.000000 10 C 3.212300 2.970222 4.411979 10.362896 0.000000 11 C 2.487594 4.469412 5.834507 10.035487 1.555698 12 C 3.588472 2.427240 3.601509 10.445971 1.547702 13 C 4.647423 3.295171 4.151313 11.786697 1.531804 14 C 2.990362 5.402216 6.896252 10.048512 2.546321 15 C 1.295850 4.945304 6.474977 8.859207 2.534075 16 C 5.514109 4.082281 4.241703 12.900016 2.561820 17 C 5.450225 3.622405 4.528225 12.149930 2.550988 18 C 1.380517 6.095840 7.849370 6.853522 4.403877 19 C 6.839554 4.973100 4.701791 14.190191 3.854752 20 C 6.787333 4.591263 4.963063 13.500494 3.842111 21 C 6.099498 2.198839 1.322340 12.504502 3.526163 22 C 2.315477 6.489500 7.943133 7.753894 4.758715 23 C 7.360991 5.160179 5.023716 14.435776 4.321012 24 C 2.460012 6.871638 8.787607 5.378635 5.525123 25 C 6.531480 1.322061 1.355390 12.099635 4.072786 26 C 3.739923 8.065484 9.893848 4.822453 6.812937 27 C 2.839743 6.699485 8.796913 4.823949 5.587035 28 C 4.877607 8.957650 10.874889 3.500219 7.918279 29 C 4.224196 7.745693 9.883978 3.500733 6.887505 30 C 5.070026 8.813876 10.869683 2.586727 7.949660 31 C 6.473864 9.973039 12.054674 1.148864 9.279510 32 H 3.328323 4.934808 5.914254 10.930761 2.141109 33 H 3.031437 2.720206 4.205189 9.474135 2.159108 34 H 3.992646 3.302245 3.914645 11.052385 2.200490 35 H 2.747232 5.334865 7.092808 9.254975 2.808819 36 H 4.030128 5.490296 6.787615 11.009297 2.767872 37 H 3.214140 6.408723 7.849208 10.072287 3.494171 38 H 3.795986 2.055594 4.153915 9.726813 1.936675 39 H 5.212122 3.580187 4.910866 11.435752 2.723641 40 H 7.582560 5.776165 5.182624 15.040677 4.715455 41 H 7.523799 5.206702 5.608739 13.900375 4.717702 42 H 6.398503 3.226225 2.154563 13.060344 3.916069 43 H 3.358244 7.319391 8.669780 7.717931 5.769092 44 H 7.265275 2.101871 2.150597 12.349415 4.911105 45 H 4.093268 8.454160 10.123923 5.627307 7.097876 46 H 2.465574 5.938820 8.097960 5.644248 4.804001 47 H 5.842954 9.912635 11.767336 3.480495 8.899381 48 H 4.859273 7.897154 10.098698 3.480853 7.222359 11 12 13 14 15 11 C 0.000000 12 C 2.543497 0.000000 13 C 2.520962 2.530222 0.000000 14 C 1.530742 3.901681 3.061497 0.000000 15 C 1.507391 2.887643 3.860845 2.489336 0.000000 16 C 3.168096 3.064733 1.393496 3.845526 4.493145 17 C 3.547036 3.661517 1.395461 3.582249 4.887813 18 C 3.670631 4.420774 5.879322 4.268699 2.216292 19 C 4.441639 4.372761 2.449506 4.858855 5.828274 20 C 4.721546 4.816977 2.436655 4.642939 6.143710 21 C 4.798062 2.528259 3.430972 6.003425 5.392138 22 C 3.914204 4.501581 6.160197 4.777462 2.434859 23 C 5.056508 5.074992 2.789209 5.164809 6.511817 24 C 4.938916 5.567745 7.018221 5.309435 3.584803 25 C 5.598382 3.473277 4.011196 6.515483 6.179090 26 C 6.159400 6.710872 8.315145 6.569374 4.720739 27 C 5.221469 5.821624 7.022931 5.356155 4.125342 28 C 7.353643 7.850242 9.419989 7.641924 5.971343 29 C 6.584719 7.102566 8.296714 6.622964 5.511061 30 C 7.535350 8.020221 9.411275 7.664295 6.300484 31 C 8.918952 9.357938 10.719564 8.975706 7.720457 32 H 1.095123 2.808674 2.641770 2.159850 2.117423 33 H 2.859080 1.092782 3.454924 4.187134 2.640624 34 H 2.721531 1.089930 2.897712 4.204025 3.029924 35 H 2.159671 4.169156 3.513091 1.090447 2.735096 36 H 2.170103 4.239748 2.692566 1.092365 3.443185 37 H 2.162451 4.697515 4.010928 1.092030 2.723020 38 H 3.226779 2.447846 2.688966 3.763894 3.748339 39 H 3.731986 3.917226 2.133005 3.572709 4.906682 40 H 5.160392 5.044420 3.426019 5.651840 6.478907 41 H 5.602281 5.736651 3.423530 5.338277 6.998076 42 H 4.941662 2.861258 3.750737 6.230434 5.526295 43 H 4.949119 5.359141 7.156640 5.826465 3.494471 44 H 6.458056 4.456336 4.798772 7.242658 7.037160 45 H 6.335722 6.879751 8.581737 6.866665 4.840591 46 H 4.574679 5.214648 6.171614 4.609762 3.723558 47 H 8.291829 8.757510 10.407887 8.612585 6.867148 48 H 7.055591 7.541335 8.548264 6.961032 6.148477 16 17 18 19 20 16 C 0.000000 17 C 2.373093 0.000000 18 C 6.632605 6.767098 0.000000 19 C 1.383833 2.789408 7.990002 0.000000 20 C 2.755848 1.392027 8.106305 2.427812 0.000000 21 C 3.400210 4.186981 6.865547 4.127976 4.806849 22 C 6.649318 7.245658 1.368315 8.004780 8.519580 23 C 2.362502 2.386245 8.616321 1.386725 1.385422 24 C 7.908898 7.745135 1.475057 9.256324 9.116255 25 C 4.533199 4.157175 7.381110 5.130579 4.789898 26 C 9.123379 9.105524 2.508320 10.485149 10.472699 27 C 8.096958 7.514994 2.483837 9.393174 8.887233 28 C 10.318943 10.099366 3.779031 11.672143 11.477966 29 C 9.420093 8.686070 3.763260 10.698013 10.045715 30 C 10.451474 9.911799 4.266819 11.768483 11.284620 31 C 11.805211 11.137198 5.704665 13.106791 12.498694 32 H 2.765700 3.843254 4.315318 3.984597 4.807746 33 H 4.122889 4.471046 3.654655 5.449164 5.722753 34 H 2.942139 4.210760 4.674675 4.230394 5.210740 35 H 4.556567 3.776828 4.067212 5.573710 4.937360 36 H 3.388133 2.955274 5.334024 4.163277 3.801716 37 H 4.578316 4.587400 4.290657 5.535672 5.538838 38 H 3.964726 2.856901 4.913928 5.015599 4.170898 39 H 3.354533 1.083655 6.546409 3.873022 2.148847 40 H 2.153663 3.872018 8.654609 1.082655 3.413034 41 H 3.838869 2.167469 8.869623 3.400132 1.083191 42 H 3.332272 4.693803 7.090198 3.994708 5.204944 43 H 7.564501 8.280535 2.213362 8.911378 9.542816 44 H 5.407756 4.677111 8.122346 5.877565 5.193317 45 H 9.246816 9.497356 2.735755 10.612000 10.839444 46 H 7.327998 6.549745 2.671907 8.579172 7.910838 47 H 11.255107 11.132846 4.655706 12.617301 12.510203 48 H 9.759598 8.770076 4.633404 10.981764 10.094763 21 22 23 24 25 21 C 0.000000 22 C 6.832113 0.000000 23 C 4.757292 8.823956 0.000000 24 C 7.929596 2.537208 9.767490 0.000000 25 C 2.090772 7.697565 5.220082 8.158753 0.000000 26 C 9.009565 3.023592 11.071057 1.401222 9.319541 27 C 8.098819 3.767031 9.712687 1.400752 7.980632 28 C 10.085781 4.405506 12.173390 2.421822 10.193332 29 C 9.278731 4.948522 10.947221 2.421686 8.980891 30 C 10.206747 5.204254 12.116949 2.791909 10.038795 31 C 11.468771 6.617972 13.393731 4.229771 11.157281 32 H 4.770889 4.231463 4.836099 5.696904 5.925507 33 H 3.246733 3.812881 6.102536 4.686368 3.888067 34 H 2.643438 4.437925 5.189221 5.965593 4.134340 35 H 6.320214 4.867172 5.700005 4.857265 6.509413 36 H 5.985658 5.799181 4.306125 6.371888 6.460622 37 H 6.875936 4.680551 5.931983 5.329629 7.535604 38 H 3.771279 5.617950 5.061695 5.617881 3.252481 39 H 4.682674 7.215509 3.372763 7.353213 4.242990 40 H 4.579199 8.521222 2.162816 9.984838 5.828097 41 H 5.644406 9.387511 2.141177 9.781204 5.305549 42 H 1.081179 6.855758 4.881279 8.268547 3.151686 43 H 7.551092 1.079868 9.794189 2.942180 8.482681 44 H 3.134985 8.547439 5.754071 8.771385 1.080450 45 H 9.151632 2.727712 11.316303 2.161789 9.683346 46 H 7.456969 4.030244 8.801460 2.146223 7.223728 47 H 10.958422 5.069826 13.168234 3.406365 11.127758 48 H 9.610647 5.890861 11.099119 3.406489 9.088462 26 27 28 29 30 26 C 0.000000 27 C 2.416415 0.000000 28 C 1.385712 2.791321 0.000000 29 C 2.790478 1.386778 2.428163 0.000000 30 C 2.407527 2.408028 1.400184 1.399143 0.000000 31 C 3.721543 3.722675 2.455468 2.455476 1.437863 32 H 6.806816 6.149460 8.076183 7.528416 8.390632 33 H 5.783856 4.967867 6.883154 6.211225 7.066092 34 H 6.994382 6.435073 8.226787 7.755806 8.561492 35 H 6.180302 4.650636 7.119066 5.833889 6.969837 36 H 7.650666 6.339868 8.706323 7.574721 8.672399 37 H 6.464660 5.526333 7.556355 6.767005 7.687254 38 H 6.954430 5.263465 7.816483 6.352265 7.553769 39 H 8.743533 6.943976 9.629409 8.023082 9.308800 40 H 11.155475 10.228439 12.390876 11.560144 12.575520 41 H 11.162248 9.421735 12.093830 10.501208 11.792854 42 H 9.279153 8.598817 10.435138 9.833630 10.686227 43 H 2.916874 4.305120 4.248121 5.303566 5.278693 44 H 9.938510 8.449626 10.711352 9.340855 10.437150 45 H 1.084565 3.403864 2.134054 3.874920 3.386277 46 H 3.394094 1.083584 3.874818 2.149073 3.394973 47 H 2.149456 3.875397 1.084111 3.408716 2.156472 48 H 3.874655 2.150667 3.408610 1.084207 2.155031 31 32 33 34 35 31 C 0.000000 32 H 9.799558 0.000000 33 H 8.391491 3.331568 0.000000 34 H 9.940028 2.564458 1.782794 0.000000 35 H 8.217955 3.061710 4.263225 4.697259 0.000000 36 H 9.956095 2.504152 4.745603 4.523939 1.777708 37 H 8.999216 2.488965 4.907810 4.832399 1.774798 38 H 8.733834 4.038592 2.563258 3.505375 3.447115 39 H 10.465485 4.296528 4.512981 4.670598 3.443564 40 H 13.940331 4.520417 6.127609 4.696805 6.460623 41 H 12.942830 5.781555 6.577630 6.218401 5.488201 42 H 11.995039 4.679114 3.638116 2.535590 6.706023 43 H 6.620811 5.167919 4.627907 5.199607 5.929799 44 H 11.467433 6.865663 4.777439 5.186088 7.123682 45 H 4.587353 6.828748 5.986979 6.997017 6.638730 46 H 4.601625 5.586879 4.467100 5.936838 3.805283 47 H 2.673521 8.952789 7.776969 9.066204 8.135446 48 H 2.673042 8.063812 6.698799 8.297288 6.059925 36 37 38 39 40 36 H 0.000000 37 H 1.774223 0.000000 38 H 3.960170 4.799117 0.000000 39 H 3.086594 4.627150 2.395610 0.000000 40 H 4.984567 6.206207 5.990876 4.955611 0.000000 41 H 4.456869 6.227166 4.730953 2.502848 4.297049 42 H 6.207043 6.992345 4.582106 5.346821 4.208685 43 H 6.843900 5.658190 6.595808 8.270348 9.361584 44 H 7.146951 8.296669 3.770042 4.604938 6.603616 45 H 7.953988 6.668698 7.473834 9.247541 11.194470 46 H 5.519024 4.930985 4.345127 5.922114 9.466010 47 H 9.688630 8.464506 8.849876 10.689019 13.298949 48 H 7.827142 7.187320 6.446420 8.001830 11.900466 41 42 43 44 45 41 H 0.000000 42 H 6.128552 0.000000 43 H 10.429651 7.506294 0.000000 44 H 5.509666 4.167953 9.335767 0.000000 45 H 11.600644 9.299505 2.266707 10.381472 0.000000 46 H 8.399559 8.023653 4.774055 7.661620 4.294820 47 H 13.147106 11.261215 4.704530 11.655962 2.461891 48 H 10.445605 10.255800 6.323681 9.334272 4.959064 46 47 48 46 H 0.000000 47 H 4.958911 0.000000 48 H 2.485698 4.301027 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2894356 0.0617834 0.0598767 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3108.3043220180 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : TetraHydroFuran, Eps= 7.425700 Eps(inf)= 1.974025 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-44069.chk" B after Tr= -0.000428 -0.000143 0.000224 Rot= 1.000000 0.000005 0.000012 0.000010 Ang= 0.00 deg. ExpMin= 1.17D-01 ExpMax= 2.19D+04 ExpMxC= 3.30D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 1009 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 1009 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= 41314563. Iteration 1 A*A^-1 deviation from unit magnitude is 4.00D-15 for 241. Iteration 1 A*A^-1 deviation from orthogonality is 2.60D-15 for 3345 2820. Iteration 1 A^-1*A deviation from unit magnitude is 5.55D-15 for 241. Iteration 1 A^-1*A deviation from orthogonality is 3.55D-15 for 3680 241. Error on total polarization charges = 0.00945 SCF Done: E(RM062X) = -1794.87981442 A.U. after 10 cycles NFock= 10 Conv=0.79D-08 -V/T= 2.0070 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000019661 -0.000012745 -0.000005899 2 9 -0.000000232 -0.000002928 -0.000000628 3 9 -0.000001925 0.000001101 -0.000000192 4 8 0.000000826 0.000003634 0.000000129 5 7 0.000004510 0.000005498 0.000009907 6 7 -0.000001491 -0.000004274 0.000004227 7 7 -0.000002238 -0.000000652 0.000003758 8 7 -0.000001304 -0.000000180 0.000003723 9 7 0.020416676 0.005868279 -0.009553646 10 6 0.000002801 -0.000003481 -0.000003026 11 6 0.000002568 -0.000001467 -0.000001616 12 6 0.000001844 -0.000006088 -0.000000485 13 6 -0.000001744 0.000008671 0.000003674 14 6 0.000001930 0.000000782 -0.000001110 15 6 -0.000012953 -0.000008855 0.000015937 16 6 0.000000215 0.000001974 0.000000662 17 6 0.000000639 -0.000003979 -0.000000117 18 6 -0.000006019 -0.000008565 0.000021926 19 6 -0.000000364 -0.000000571 -0.000000203 20 6 -0.000000938 0.000001863 0.000000608 21 6 -0.000001369 -0.000005620 -0.000000076 22 6 0.000004628 0.000011305 -0.000015916 23 6 0.000001364 0.000000886 0.000000380 24 6 0.000056466 0.000016491 -0.000028110 25 6 -0.000001185 -0.000000113 0.000004772 26 6 -0.000093582 -0.000022996 -0.000001534 27 6 -0.000059706 -0.000018185 0.000067803 28 6 0.000007052 0.000078995 -0.000239175 29 6 0.000211596 -0.000013559 0.000138520 30 6 -0.000510711 -0.000144675 0.000234024 31 6 -0.019978906 -0.005737825 0.009347240 32 1 -0.000006723 0.000001432 -0.000006047 33 1 -0.000000477 -0.000000460 -0.000000389 34 1 0.000003922 -0.000003408 0.000001257 35 1 -0.000001499 0.000002708 -0.000002826 36 1 -0.000000885 -0.000000672 -0.000002526 37 1 0.000001904 0.000001241 -0.000003857 38 1 -0.000003513 -0.000000803 -0.000000703 39 1 -0.000000309 0.000003386 0.000000978 40 1 0.000000169 -0.000001413 -0.000000242 41 1 -0.000000648 0.000003057 0.000000579 42 1 0.000001261 -0.000002089 0.000003837 43 1 0.000000054 -0.000001994 -0.000004692 44 1 -0.000000523 0.000001078 0.000005828 45 1 -0.000010233 -0.000007728 0.000003340 46 1 -0.000007803 -0.000001131 0.000005022 47 1 0.000005872 -0.000001148 0.000001118 48 1 0.000000647 0.000005222 -0.000006235 ------------------------------------------------------------------- Cartesian Forces: Max 0.020416676 RMS 0.002716320 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.023292117 RMS 0.001444990 Search for a local minimum. Step number 244 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 63 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Use linear search instead of GDIIS. Skip linear search -- no minimum in search direction. Steepest descent instead of Quadratic search. Steepest descent step scaled to max of 0.05000. Iteration 1 RMS(Cart)= 0.00313744 RMS(Int)= 0.00000013 Iteration 2 RMS(Cart)= 0.00000037 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29786 -0.00001 0.00000 -0.00002 -0.00002 3.29783 R2 3.24212 0.00002 0.00000 0.00005 0.00005 3.24216 R3 2.55464 -0.00000 0.00000 -0.00000 -0.00000 2.55464 R4 2.53213 0.00000 0.00000 0.00000 0.00000 2.53214 R5 2.65869 0.00000 0.00000 0.00000 0.00000 2.65869 R6 1.83934 -0.00000 0.00000 -0.00000 -0.00000 1.83934 R7 2.54914 -0.00000 0.00000 -0.00000 -0.00000 2.54914 R8 2.74124 0.00000 0.00000 0.00001 0.00001 2.74125 R9 2.53557 -0.00000 0.00000 -0.00000 -0.00000 2.53556 R10 2.44880 0.00001 0.00000 0.00003 0.00003 2.44883 R11 2.60880 0.00001 0.00000 0.00002 0.00002 2.60882 R12 2.49833 0.00000 0.00000 0.00000 0.00000 2.49833 R13 2.49886 0.00000 0.00000 0.00000 0.00000 2.49886 R14 2.56132 -0.00000 0.00000 -0.00000 -0.00000 2.56131 R15 2.17104 0.02329 0.00000 0.05000 0.05000 2.22104 R16 2.93984 0.00000 0.00000 0.00000 0.00000 2.93984 R17 2.92473 -0.00000 0.00000 -0.00000 -0.00000 2.92473 R18 2.89469 0.00000 0.00000 0.00000 0.00000 2.89469 R19 2.89268 -0.00000 0.00000 -0.00000 -0.00000 2.89268 R20 2.84856 0.00000 0.00000 0.00001 0.00001 2.84856 R21 2.06948 0.00000 0.00000 0.00000 0.00000 2.06948 R22 2.06506 -0.00000 0.00000 -0.00000 -0.00000 2.06506 R23 2.05967 -0.00000 0.00000 -0.00000 -0.00000 2.05967 R24 2.63333 0.00000 0.00000 0.00000 0.00000 2.63333 R25 2.63704 -0.00000 0.00000 -0.00000 -0.00000 2.63704 R26 2.06065 -0.00000 0.00000 -0.00000 -0.00000 2.06065 R27 2.06427 0.00000 0.00000 0.00000 0.00000 2.06427 R28 2.06364 0.00000 0.00000 0.00000 0.00000 2.06364 R29 2.61507 0.00000 0.00000 0.00000 0.00000 2.61507 R30 2.63055 0.00000 0.00000 0.00000 0.00000 2.63055 R31 2.04781 0.00000 0.00000 0.00000 0.00000 2.04781 R32 2.58574 -0.00001 0.00000 -0.00002 -0.00002 2.58572 R33 2.78745 0.00004 0.00000 0.00009 0.00009 2.78755 R34 2.62053 -0.00000 0.00000 -0.00000 -0.00000 2.62053 R35 2.04592 0.00000 0.00000 0.00000 0.00000 2.04592 R36 2.61807 -0.00000 0.00000 -0.00000 -0.00000 2.61807 R37 2.04693 0.00000 0.00000 0.00000 0.00000 2.04693 R38 2.04313 -0.00000 0.00000 -0.00000 -0.00000 2.04313 R39 2.04066 -0.00000 0.00000 -0.00001 -0.00001 2.04065 R40 2.64792 -0.00007 0.00000 -0.00015 -0.00015 2.64777 R41 2.64704 -0.00007 0.00000 -0.00015 -0.00015 2.64689 R42 2.04175 0.00000 0.00000 0.00000 0.00000 2.04175 R43 2.61862 0.00009 0.00000 0.00019 0.00019 2.61880 R44 2.04953 0.00001 0.00000 0.00002 0.00002 2.04955 R45 2.62063 0.00009 0.00000 0.00019 0.00019 2.62082 R46 2.04768 0.00000 0.00000 0.00001 0.00001 2.04768 R47 2.64596 -0.00017 0.00000 -0.00037 -0.00037 2.64560 R48 2.04867 0.00001 0.00000 0.00001 0.00001 2.04869 R49 2.64400 -0.00018 0.00000 -0.00038 -0.00038 2.64362 R50 2.04885 0.00001 0.00000 0.00001 0.00001 2.04887 R51 2.71717 0.00050 0.00000 0.00107 0.00107 2.71824 A1 1.56070 -0.00000 0.00000 -0.00001 -0.00001 1.56069 A2 1.87636 -0.00000 0.00000 -0.00000 -0.00000 1.87636 A3 2.09758 0.00000 0.00000 0.00000 0.00000 2.09758 A4 1.91305 -0.00000 0.00000 -0.00000 -0.00000 1.91305 A5 2.26401 -0.00000 0.00000 -0.00000 -0.00000 2.26401 A6 1.95073 0.00001 0.00000 0.00003 0.00003 1.95076 A7 1.79294 0.00000 0.00000 0.00000 0.00000 1.79294 A8 1.79177 -0.00000 0.00000 -0.00000 -0.00000 1.79177 A9 1.87144 0.00000 0.00000 0.00000 0.00000 1.87144 A10 1.90142 0.00000 0.00000 0.00000 0.00000 1.90142 A11 1.92966 -0.00000 0.00000 -0.00000 -0.00000 1.92966 A12 1.92137 -0.00000 0.00000 -0.00000 -0.00000 1.92136 A13 1.91062 0.00000 0.00000 0.00000 0.00000 1.91062 A14 1.92852 0.00000 0.00000 0.00000 0.00000 1.92852 A15 1.94037 -0.00000 0.00000 -0.00000 -0.00000 1.94037 A16 1.94838 0.00000 0.00000 0.00000 0.00000 1.94838 A17 1.85789 -0.00000 0.00000 -0.00000 -0.00000 1.85789 A18 1.92056 0.00000 0.00000 0.00000 0.00000 1.92056 A19 1.91219 -0.00000 0.00000 -0.00000 -0.00000 1.91219 A20 1.88232 -0.00000 0.00000 -0.00000 -0.00000 1.88232 A21 1.92777 0.00000 0.00000 0.00000 0.00000 1.92777 A22 1.89948 0.00000 0.00000 0.00000 0.00000 1.89948 A23 1.87788 -0.00000 0.00000 -0.00000 -0.00000 1.87788 A24 1.89333 -0.00000 0.00000 -0.00000 -0.00000 1.89333 A25 1.95317 -0.00000 0.00000 -0.00000 -0.00000 1.95317 A26 1.91161 -0.00000 0.00000 -0.00000 -0.00000 1.91161 A27 2.13272 0.00000 0.00000 0.00000 0.00000 2.13273 A28 2.11511 -0.00000 0.00000 -0.00000 -0.00000 2.11511 A29 2.03535 -0.00000 0.00000 -0.00000 -0.00000 2.03535 A30 1.91672 -0.00000 0.00000 -0.00000 -0.00000 1.91672 A31 1.92914 0.00000 0.00000 0.00000 0.00000 1.92915 A32 1.91892 -0.00000 0.00000 -0.00000 -0.00000 1.91892 A33 1.90343 -0.00000 0.00000 -0.00000 -0.00000 1.90343 A34 1.89927 0.00000 0.00000 0.00000 0.00000 1.89927 A35 1.89592 -0.00000 0.00000 -0.00000 -0.00000 1.89592 A36 1.98867 -0.00000 0.00000 -0.00001 -0.00001 1.98866 A37 2.11414 -0.00000 0.00000 -0.00000 -0.00000 2.11414 A38 2.18037 0.00000 0.00000 0.00001 0.00001 2.18038 A39 2.07459 0.00000 0.00000 0.00000 0.00000 2.07459 A40 2.04855 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2.10991 A59 2.25182 -0.00001 0.00000 -0.00002 -0.00002 2.25181 A60 2.06681 0.00000 0.00000 0.00000 0.00000 2.06681 A61 2.08225 0.00000 0.00000 0.00000 0.00000 2.08225 A62 2.13413 -0.00000 0.00000 -0.00000 -0.00000 2.13413 A63 2.11847 0.00002 0.00000 0.00004 0.00004 2.11851 A64 2.08474 0.00003 0.00000 0.00007 0.00007 2.08481 A65 2.07997 -0.00005 0.00000 -0.00011 -0.00011 2.07986 A66 2.00136 -0.00000 0.00000 -0.00000 -0.00000 2.00136 A67 2.12466 0.00000 0.00000 0.00000 0.00000 2.12466 A68 2.15715 -0.00000 0.00000 -0.00000 -0.00000 2.15715 A69 2.10630 -0.00001 0.00000 -0.00001 -0.00001 2.10629 A70 2.09969 -0.00001 0.00000 -0.00002 -0.00002 2.09967 A71 2.07712 0.00001 0.00000 0.00003 0.00003 2.07715 A72 2.10536 -0.00001 0.00000 -0.00001 -0.00001 2.10534 A73 2.07630 -0.00001 0.00000 -0.00001 -0.00001 2.07629 A74 2.10152 0.00001 0.00000 0.00003 0.00003 2.10155 A75 2.08704 0.00005 0.00000 0.00011 0.00011 2.08715 A76 2.10303 -0.00003 0.00000 -0.00005 -0.00005 2.10297 A77 2.09310 -0.00003 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0.00000 0.00000 0.00000 0.00796 D104 -3.12069 0.00000 0.00000 0.00000 0.00000 -3.12069 D105 3.13512 -0.00000 0.00000 -0.00000 -0.00000 3.13512 D106 -0.00377 -0.00000 0.00000 -0.00000 -0.00000 -0.00377 D107 -0.00636 -0.00000 0.00000 -0.00000 -0.00000 -0.00636 D108 3.13793 -0.00000 0.00000 -0.00000 -0.00000 3.13793 D109 -0.00426 -0.00000 0.00000 -0.00000 -0.00000 -0.00426 D110 -3.13942 0.00000 0.00000 0.00000 0.00000 -3.13942 D111 3.12456 -0.00000 0.00000 -0.00000 -0.00000 3.12456 D112 -0.01061 -0.00000 0.00000 -0.00000 -0.00000 -0.01061 D113 0.00110 -0.00000 0.00000 -0.00000 -0.00000 0.00110 D114 -3.13891 -0.00000 0.00000 -0.00000 -0.00000 -3.13891 D115 3.13995 -0.00000 0.00000 -0.00000 -0.00000 3.13995 D116 -0.00005 -0.00000 0.00000 -0.00000 -0.00000 -0.00005 D117 -0.00112 0.00000 0.00000 0.00000 0.00000 -0.00112 D118 -3.13965 0.00000 0.00000 0.00000 0.00000 -3.13965 D119 3.13408 -0.00000 0.00000 -0.00000 -0.00000 3.13408 D120 -0.00445 0.00000 0.00000 0.00000 0.00000 -0.00445 D121 0.00269 0.00000 0.00000 0.00000 0.00000 0.00269 D122 3.14122 -0.00000 0.00000 -0.00000 -0.00000 3.14122 D123 -3.14048 0.00000 0.00000 0.00000 0.00000 -3.14048 D124 -0.00195 -0.00000 0.00000 -0.00000 -0.00000 -0.00195 Item Value Threshold Converged? Maximum Force 0.023292 0.000002 NO RMS Force 0.001445 0.000001 NO Maximum Displacement 0.044400 0.000006 NO RMS Displacement 0.003137 0.000004 NO Predicted change in Energy=-7.323428D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.753949 -1.552744 2.612799 2 9 0 -3.555311 -0.921155 1.741665 3 9 0 -6.940017 -0.985252 -1.488436 4 8 0 -0.784344 0.305595 -1.223563 5 7 0 -2.201077 2.003576 0.785426 6 7 0 1.568040 -1.039096 0.239270 7 7 0 -1.992066 2.742720 -0.323466 8 7 0 -3.826374 3.466232 0.768595 9 7 0 8.709469 0.786399 -1.737695 10 6 0 -1.506648 -0.180386 -0.118340 11 6 0 -0.868202 -1.539705 0.287659 12 6 0 -1.385633 0.832432 1.045677 13 6 0 -2.976800 -0.397472 -0.489758 14 6 0 -0.781213 -2.489305 -0.909781 15 6 0 0.497105 -1.352067 0.898369 16 6 0 -3.934958 -0.762383 0.453963 17 6 0 -3.421362 -0.238900 -1.802971 18 6 0 2.666965 -0.933736 1.068199 19 6 0 -5.270624 -0.965928 0.154693 20 6 0 -4.753365 -0.434236 -2.157019 21 6 0 -3.303782 2.437620 1.414693 22 6 0 2.412635 -1.174474 2.390932 23 6 0 -5.653231 -0.794445 -1.167128 24 6 0 3.971762 -0.574752 0.481190 25 6 0 -2.990456 3.608664 -0.288777 26 6 0 5.155077 -0.658359 1.226824 27 6 0 4.032414 -0.140725 -0.849159 28 6 0 6.371967 -0.308353 0.663666 29 6 0 5.245120 0.210235 -1.423267 30 6 0 6.418322 0.128243 -0.665696 31 6 0 7.679152 0.490451 -1.255777 32 1 0 -1.521370 -1.972951 1.052488 33 1 0 -0.340756 1.141482 1.128695 34 1 0 -1.715482 0.405090 1.992527 35 1 0 -0.120074 -2.068582 -1.668043 36 1 0 -1.770040 -2.646873 -1.346423 37 1 0 -0.382624 -3.454840 -0.591351 38 1 0 -1.022549 1.242100 -1.340179 39 1 0 -2.695601 0.036331 -2.559165 40 1 0 -5.980876 -1.244797 0.922754 41 1 0 -5.095727 -0.312140 -3.177403 42 1 0 -3.672245 1.983210 2.323920 43 1 0 3.091296 -1.143619 3.230323 44 1 0 -3.111949 4.366679 -1.049057 45 1 0 5.131949 -1.010553 2.252360 46 1 0 3.115707 -0.080596 -1.423785 47 1 0 7.285928 -0.376136 1.242798 48 1 0 5.289498 0.548316 -2.452467 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.441564 0.000000 3 F 8.737235 4.679091 0.000000 4 O 4.531825 4.239782 6.295137 0.000000 5 N 4.971809 3.361903 6.046577 2.987694 0.000000 6 N 2.561293 5.340396 8.681872 3.079250 4.874668 7 N 5.883303 4.486923 6.303741 2.865021 1.348948 8 N 7.040637 4.502166 5.882573 4.817911 2.186603 9 N 9.364225 12.862601 15.751422 9.519873 11.264444 10 C 3.801681 2.864503 5.660960 1.406918 2.463477 11 C 2.835104 3.117257 6.350501 2.386620 3.818268 12 C 3.566895 2.875233 6.369999 2.405942 1.450607 13 C 4.987885 2.363929 4.129156 2.416535 2.827167 14 C 3.955052 4.145465 6.366151 2.812461 5.007567 15 C 1.745139 4.161599 7.819346 2.982038 4.307352 16 C 5.222173 1.351857 3.585103 3.725727 3.281271 17 C 6.217590 3.612182 3.610666 2.754279 3.635601 18 C 2.535467 6.258629 9.941486 4.324309 5.692592 19 C 6.533155 2.337260 2.342460 4.862415 4.317163 20 C 7.371074 4.107574 2.352034 4.143890 4.595116 21 C 5.815810 3.384013 5.776367 4.225340 1.341763 22 C 1.715679 6.008502 10.127063 5.047361 5.827864 23 C 7.477621 3.588648 1.339949 4.991927 4.853736 24 C 3.981776 7.639739 11.095713 5.128521 6.696587 25 C 7.005701 4.996099 6.175943 4.080566 2.086465 26 C 4.700083 8.729546 12.400435 6.496947 7.835415 27 C 4.972654 8.055743 11.023435 4.851859 6.791635 28 C 6.075340 10.004422 13.501802 7.426396 8.880143 29 C 6.290353 9.420425 12.243814 6.033523 7.971214 30 C 6.757172 10.313582 13.429891 7.226414 8.939613 31 C 8.191396 11.712832 14.695303 8.465576 10.201715 32 H 2.790738 2.391267 6.065771 3.303845 4.043031 33 H 3.264935 3.868277 7.410980 2.535468 2.078902 34 H 3.211844 2.281847 6.430079 3.349650 2.061081 35 H 4.399501 4.974288 6.907784 2.505101 5.189659 36 H 4.821107 3.962522 5.432293 3.115086 5.133932 37 H 3.895682 4.682784 7.064208 3.834312 5.915793 38 H 5.156853 4.537875 6.324516 0.973335 2.546954 39 H 6.416678 4.489211 4.495014 2.347177 3.911637 40 H 6.950463 2.580450 2.607902 5.832181 4.985746 41 H 8.323715 5.190473 2.589806 4.773585 5.426376 42 H 5.672531 2.964461 5.833024 4.872269 2.128782 43 H 2.451920 6.814908 11.086884 6.079301 6.625072 44 H 7.962030 5.995488 6.594719 4.684079 3.127182 45 H 4.426146 8.702717 12.638297 6.986902 8.062887 46 H 4.902972 7.431627 10.096542 3.924236 6.123119 47 H 6.777025 10.866387 14.498557 8.466226 9.791603 48 H 7.116360 9.898521 12.362937 6.201667 8.289177 6 7 8 9 10 6 N 0.000000 7 N 5.224285 0.000000 8 N 7.048253 2.254053 0.000000 9 N 7.631568 10.970419 13.061790 0.000000 10 C 3.212316 2.970228 4.411985 10.388745 0.000000 11 C 2.487615 4.469419 5.834508 10.062038 1.555698 12 C 3.588466 2.427244 3.601513 10.471884 1.547701 13 C 4.647444 3.295172 4.151317 11.812189 1.531805 14 C 2.990387 5.402223 6.896258 10.074162 2.546319 15 C 1.295865 4.945313 6.474976 8.886214 2.534079 16 C 5.514132 4.082275 4.241694 12.926083 2.561824 17 C 5.450247 3.622414 4.528244 12.174258 2.550987 18 C 1.380529 6.095869 7.849391 6.880680 4.403913 19 C 6.839579 4.973092 4.701784 14.216005 3.854756 20 C 6.787358 4.591268 4.963082 13.524559 3.842113 21 C 6.099494 2.198836 1.322342 12.529257 3.526165 22 C 2.315452 6.489511 7.943133 7.780791 4.758722 23 C 7.361017 5.160177 5.023723 14.460698 4.321016 24 C 2.460085 6.871705 8.787666 5.405743 5.525208 25 C 6.531492 1.322061 1.355389 12.122409 4.072792 26 C 3.739927 8.065506 9.893871 4.848651 6.812965 27 C 2.839874 6.699624 8.797034 4.850145 5.587206 28 C 4.877685 8.957707 10.874956 3.525470 7.918364 29 C 4.224425 7.745960 9.884219 3.525982 6.887800 30 C 5.070195 8.814036 10.869828 2.613754 7.949842 31 C 6.474594 9.973684 12.055309 1.175323 9.280232 32 H 3.328343 4.934811 5.914250 10.957610 2.141108 33 H 3.031419 2.720213 4.205195 9.499940 2.159106 34 H 3.992631 3.302247 3.914648 11.078789 2.200489 35 H 2.747256 5.334872 7.092815 9.279903 2.808816 36 H 4.030155 5.490305 6.787626 11.034517 2.767874 37 H 3.214163 6.408730 7.849211 10.097939 3.494169 38 H 3.796006 2.055609 4.153929 9.750788 1.936675 39 H 5.212141 3.580203 4.910892 11.459190 2.723638 40 H 7.582585 5.776154 5.182609 15.066850 4.715460 41 H 7.523823 5.206711 5.608765 13.923469 4.717702 42 H 6.398491 3.226222 2.154564 13.085714 3.916068 43 H 3.358218 7.319399 8.669774 7.744032 5.769094 44 H 7.265293 2.101871 2.150597 12.370875 4.911112 45 H 4.093262 8.454201 10.123967 5.652277 7.097912 46 H 2.465714 5.938952 8.098086 5.669250 4.804197 47 H 5.843015 9.912699 11.767409 3.501614 8.899460 48 H 4.859483 7.897419 10.098940 3.501969 7.222655 11 12 13 14 15 11 C 0.000000 12 C 2.543493 0.000000 13 C 2.520964 2.530225 0.000000 14 C 1.530742 3.901676 3.061501 0.000000 15 C 1.507394 2.887634 3.860850 2.489340 0.000000 16 C 3.168103 3.064738 1.393497 3.845538 4.493151 17 C 3.547034 3.661522 1.395461 3.582247 4.887817 18 C 3.670674 4.420792 5.879362 4.268739 2.216334 19 C 4.441647 4.372769 2.449508 4.858868 5.828281 20 C 4.721547 4.816984 2.436657 4.642941 6.143716 21 C 4.798059 2.528260 3.430976 6.003426 5.392129 22 C 3.914210 4.501580 6.160205 4.777463 2.434860 23 C 5.056513 5.075000 2.789211 5.164817 6.511824 24 C 4.939011 5.567808 7.018310 5.309528 3.584898 25 C 5.598387 3.473283 4.011198 6.515491 6.179097 26 C 6.159439 6.710898 8.315175 6.569397 4.720785 27 C 5.221641 5.821741 7.023117 5.356352 4.125484 28 C 7.353751 7.850330 9.420073 7.642008 5.971468 29 C 6.585003 7.102795 8.297031 6.623283 5.511300 30 C 7.535540 8.020373 9.411464 7.664492 6.300669 31 C 8.919697 9.358630 10.720285 8.976438 7.721206 32 H 1.095123 2.808673 2.641767 2.159850 2.117425 33 H 2.859074 1.092782 3.454924 4.187124 2.640615 34 H 2.721522 1.089930 2.897717 4.204018 3.029904 35 H 2.159670 4.169148 3.513096 1.090447 2.735100 36 H 2.170106 4.239750 2.692574 1.092366 3.443191 37 H 2.162450 4.697509 4.010932 1.092030 2.723021 38 H 3.226781 2.447849 2.688961 3.763890 3.748352 39 H 3.731981 3.917229 2.133004 3.572700 4.906685 40 H 5.160402 5.044427 3.426020 5.651856 6.478914 41 H 5.602280 5.736658 3.423532 5.338276 6.998080 42 H 4.941654 2.861257 3.750743 6.230432 5.526277 43 H 4.949119 5.359136 7.156642 5.826462 3.494465 44 H 6.458063 4.456342 4.798772 7.242668 7.037172 45 H 6.335760 6.879792 8.581777 6.866682 4.840630 46 H 4.574884 5.214779 6.171828 4.609996 3.723723 47 H 8.291924 8.757594 10.407968 8.612656 6.867255 48 H 7.055876 7.541558 8.548592 6.961362 6.148706 16 17 18 19 20 16 C 0.000000 17 C 2.373092 0.000000 18 C 6.632649 6.767136 0.000000 19 C 1.383834 2.789407 7.990047 0.000000 20 C 2.755848 1.392027 8.106345 2.427811 0.000000 21 C 3.400207 4.186998 6.865560 4.127978 4.806868 22 C 6.649331 7.245664 1.368307 8.004794 8.519588 23 C 2.362504 2.386246 8.616365 1.386725 1.385422 24 C 7.908992 7.745222 1.475107 9.256420 9.116344 25 C 4.533188 4.157188 7.381138 5.130567 4.789908 26 C 9.123424 9.105542 2.508325 10.485194 10.472719 27 C 8.097135 7.515195 2.483863 9.393359 8.887438 28 C 10.319052 10.099426 3.779126 11.672249 11.478029 29 C 9.420393 8.686414 3.763370 10.698327 10.046066 30 C 10.451663 9.911991 4.266950 11.768675 11.284814 31 C 11.805946 11.137898 5.705365 13.107524 12.499391 32 H 2.765704 3.843247 4.315364 3.984601 4.807741 33 H 4.122894 4.471047 3.654665 5.449170 5.722756 34 H 2.942150 4.210767 4.674685 4.230409 5.210752 35 H 4.556578 3.776829 4.067245 5.573722 4.937365 36 H 3.388151 2.955272 5.334066 4.163295 3.801718 37 H 4.578328 4.587398 4.290695 5.535686 5.538840 38 H 3.964722 2.856894 4.913965 5.015593 4.170890 39 H 3.354532 1.083656 6.546443 3.873021 2.148848 40 H 2.153664 3.872017 8.654656 1.082655 3.413033 41 H 3.838870 2.167470 8.869662 3.400132 1.083191 42 H 3.332272 4.693820 7.090204 3.994718 5.204967 43 H 7.564507 8.280536 2.213343 8.911385 9.542819 44 H 5.407743 4.677123 8.122377 5.877549 5.193324 45 H 9.246871 9.497383 2.735742 10.612056 10.839474 46 H 7.328209 6.549970 2.671928 8.579391 7.911068 47 H 11.255209 11.132906 4.655772 12.617402 12.510264 48 H 9.759910 8.770441 4.633491 10.982095 10.095138 21 22 23 24 25 21 C 0.000000 22 C 6.832107 0.000000 23 C 4.757305 8.823968 0.000000 24 C 7.929649 2.537254 9.767584 0.000000 25 C 2.090772 7.697574 5.220080 8.158817 0.000000 26 C 9.009588 3.023658 11.071090 1.401141 9.319562 27 C 8.098929 3.767030 9.712887 1.400674 7.980767 28 C 10.085858 4.405669 12.173475 2.421828 10.193387 29 C 9.278954 4.948586 10.947558 2.421695 8.981152 30 C 10.206887 5.204380 12.117144 2.791990 10.038949 31 C 11.469425 6.618660 13.394449 4.230420 11.157907 32 H 4.770883 4.231477 4.836098 5.697002 5.925507 33 H 3.246735 3.812880 6.102541 4.686420 3.888075 34 H 2.643439 4.437916 5.189236 5.965649 4.134343 35 H 6.320214 4.867168 5.700014 4.857350 6.509423 36 H 5.985666 5.799186 4.306136 6.371981 6.460633 37 H 6.875934 4.680551 5.931992 5.329721 7.535611 38 H 3.771288 5.617963 5.061687 5.617960 3.252496 39 H 4.682694 7.215510 3.372763 7.353292 4.243014 40 H 4.579196 8.521239 2.162816 9.984935 5.828079 41 H 5.644430 9.387517 2.141176 9.781289 5.305566 42 H 1.081179 6.855743 4.881300 8.268594 3.151686 43 H 7.551080 1.079865 9.794195 2.942203 8.482686 44 H 3.134985 8.547451 5.754064 8.771451 1.080450 45 H 9.151674 2.727772 11.316347 2.161712 9.683388 46 H 7.457091 4.030254 8.801689 2.146148 7.223857 47 H 10.958500 5.069964 13.168316 3.406346 11.127822 48 H 9.610871 5.890914 11.099478 3.406473 9.088725 26 27 28 29 30 26 C 0.000000 27 C 2.416201 0.000000 28 C 1.385812 2.791102 0.000000 29 C 2.790260 1.386877 2.427759 0.000000 30 C 2.407523 2.408020 1.399989 1.398943 0.000000 31 C 3.722100 3.723227 2.455826 2.455827 1.438431 32 H 6.806870 6.149620 8.076314 7.528682 8.390821 33 H 5.783877 4.967955 6.883235 6.211420 7.066232 34 H 6.994412 6.435169 8.226889 7.756004 8.561633 35 H 6.180308 4.650845 7.119121 5.834229 6.970033 36 H 7.650689 6.340073 8.706401 7.575054 8.672596 37 H 6.464688 5.526516 7.556451 6.767300 7.687449 38 H 6.954445 5.263644 7.816532 6.352584 7.553950 39 H 8.743538 6.944181 9.629447 8.023438 9.308988 40 H 11.155528 10.228617 12.390996 11.560446 12.575711 41 H 11.162261 9.421945 12.093876 10.501570 11.793046 42 H 9.279176 8.598912 10.435224 9.833831 10.686358 43 H 2.916963 4.305075 4.248317 5.303562 5.278796 44 H 9.938529 8.449767 10.711396 9.341127 10.437306 45 H 1.084573 3.403675 2.134169 3.874709 3.386246 46 H 3.393902 1.083587 3.874604 2.149182 3.394934 47 H 2.149519 3.875185 1.084118 3.408318 2.156267 48 H 3.874445 2.150729 3.408212 1.084214 2.154821 31 32 33 34 35 31 C 0.000000 32 H 9.800308 0.000000 33 H 8.392167 3.331569 0.000000 34 H 9.940720 2.564455 1.782793 0.000000 35 H 8.218671 3.061709 4.263210 4.697249 0.000000 36 H 9.956820 2.504153 4.745599 4.523941 1.777709 37 H 8.999945 2.488965 4.907800 4.832390 1.774799 38 H 8.734512 4.038593 2.563261 3.505377 3.447110 39 H 10.466162 4.296519 4.512978 4.670601 3.443558 40 H 13.941070 4.520424 6.127617 4.696820 6.460638 41 H 12.943506 5.781549 6.577633 6.218412 5.488203 42 H 11.995698 4.679104 3.638115 2.535588 6.706020 43 H 6.621457 5.167925 4.627905 5.199592 5.929793 44 H 11.468031 6.865664 4.777448 5.186091 7.123695 45 H 4.587841 6.828803 5.987017 6.997061 6.638730 46 H 4.602103 5.587076 4.467188 5.936957 3.805526 47 H 2.673663 8.952906 7.777049 9.066299 8.135492 48 H 2.673175 8.064082 6.698980 8.297483 6.060276 36 37 38 39 40 36 H 0.000000 37 H 1.774223 0.000000 38 H 3.960164 4.799114 0.000000 39 H 3.086582 4.627141 2.395602 0.000000 40 H 4.984588 6.206225 5.990870 4.955611 0.000000 41 H 4.456867 6.227164 4.730944 2.502849 4.297049 42 H 6.207051 6.992339 4.582112 5.346840 4.208690 43 H 6.843900 5.658185 6.595821 8.270346 9.361592 44 H 7.146961 8.296678 3.770058 4.604963 6.603593 45 H 7.954008 6.668714 7.473863 9.247555 11.194534 46 H 5.519265 4.931206 4.345305 5.922336 9.466225 47 H 9.688698 8.464585 8.849929 10.689058 13.299063 48 H 7.827493 7.187627 6.446740 8.002207 11.900785 41 42 43 44 45 41 H 0.000000 42 H 6.128580 0.000000 43 H 10.429653 7.506271 0.000000 44 H 5.509680 4.167953 9.335776 0.000000 45 H 11.600666 9.299546 2.266799 10.381514 0.000000 46 H 8.399788 8.023769 4.774027 7.661747 4.294659 47 H 13.147153 11.261300 4.704702 11.656017 2.461976 48 H 10.445995 10.256004 6.323672 9.334546 4.958860 46 47 48 46 H 0.000000 47 H 4.958704 0.000000 48 H 2.485777 4.300619 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2892897 0.0617362 0.0598290 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3107.4280909063 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : TetraHydroFuran, Eps= 7.425700 Eps(inf)= 1.974025 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-44069.chk" B after Tr= 0.000428 0.000145 -0.000221 Rot= 1.000000 -0.000005 -0.000012 -0.000010 Ang= -0.00 deg. ExpMin= 1.17D-01 ExpMax= 2.19D+04 ExpMxC= 3.30D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 1009 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 1009 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= 41359107. Iteration 1 A*A^-1 deviation from unit magnitude is 3.22D-15 for 3126. Iteration 1 A*A^-1 deviation from orthogonality is 4.66D-15 for 3682 241. Iteration 1 A^-1*A deviation from unit magnitude is 3.00D-15 for 1273. Iteration 1 A^-1*A deviation from orthogonality is 2.66D-15 for 3682 241. Error on total polarization charges = 0.00946 SCF Done: E(RM062X) = -1794.87932469 A.U. after 10 cycles NFock= 10 Conv=0.84D-08 -V/T= 2.0070 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000038714 0.000000703 0.000002616 2 9 0.000002034 -0.000003103 -0.000000159 3 9 0.000002775 0.000001680 0.000001056 4 8 0.000004167 -0.000002116 0.000005026 5 7 0.000006882 0.000002484 0.000010898 6 7 0.000003335 0.000006589 -0.000011964 7 7 -0.000000155 -0.000001084 0.000000858 8 7 0.000000927 -0.000004064 0.000005989 9 7 -0.035992152 -0.010335071 0.016836142 10 6 0.000001208 0.000003472 -0.000005097 11 6 -0.000001175 -0.000002171 -0.000003992 12 6 -0.000001465 -0.000002333 -0.000001652 13 6 -0.000002651 0.000005191 0.000005317 14 6 0.000006666 -0.000002721 -0.000001683 15 6 0.000019282 0.000001161 -0.000018424 16 6 -0.000001826 0.000002072 0.000000044 17 6 0.000000939 -0.000003793 -0.000001604 18 6 0.000013576 0.000001472 -0.000043730 19 6 0.000000842 -0.000000357 0.000000357 20 6 0.000000619 0.000002465 0.000000245 21 6 -0.000005371 -0.000003329 0.000001566 22 6 -0.000012031 -0.000002452 0.000027444 23 6 -0.000002662 0.000000290 -0.000000209 24 6 -0.000100238 -0.000023369 0.000046855 25 6 0.000000246 -0.000000754 0.000004041 26 6 0.000168540 0.000017958 -0.000007630 27 6 0.000101787 0.000057815 -0.000114512 28 6 -0.000012401 -0.000137466 0.000418245 29 6 -0.000373759 0.000029314 -0.000246144 30 6 0.000899892 0.000257783 -0.000414891 31 6 0.035218690 0.010118045 -0.016476090 32 1 -0.000005273 0.000001595 -0.000005468 33 1 0.000000121 0.000001937 -0.000000494 34 1 0.000002295 -0.000003146 0.000002061 35 1 -0.000001959 0.000003043 -0.000003486 36 1 0.000000577 0.000001178 0.000000201 37 1 0.000001387 0.000001085 -0.000004613 38 1 -0.000004324 0.000002156 -0.000001023 39 1 -0.000000972 0.000003244 0.000000431 40 1 0.000000341 -0.000001370 -0.000000175 41 1 -0.000000302 0.000003132 0.000000755 42 1 0.000000893 -0.000001933 0.000004059 43 1 0.000001706 -0.000003658 0.000003318 44 1 -0.000000389 0.000000935 0.000005797 45 1 0.000019652 0.000002181 -0.000013128 46 1 0.000013120 0.000005934 -0.000010884 47 1 -0.000009525 -0.000000882 -0.000006783 48 1 -0.000002581 0.000000258 0.000010515 ------------------------------------------------------------------- Cartesian Forces: Max 0.035992152 RMS 0.004788163 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.041057904 RMS 0.002547137 Search for a local minimum. Step number 245 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 63 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Use linear search instead of GDIIS. Skip linear search -- no minimum in search direction. Steepest descent instead of Quadratic search. Steepest descent step scaled to max of 0.05000. Iteration 1 RMS(Cart)= 0.00313859 RMS(Int)= 0.00000014 Iteration 2 RMS(Cart)= 0.00000028 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29783 0.00002 0.00000 0.00002 0.00002 3.29786 R2 3.24216 -0.00004 0.00000 -0.00005 -0.00005 3.24212 R3 2.55464 0.00000 0.00000 0.00000 0.00000 2.55464 R4 2.53214 -0.00000 0.00000 -0.00000 -0.00000 2.53213 R5 2.65869 -0.00000 0.00000 -0.00000 -0.00000 2.65869 R6 1.83934 0.00000 0.00000 0.00000 0.00000 1.83934 R7 2.54914 0.00000 0.00000 0.00000 0.00000 2.54914 R8 2.74125 -0.00000 0.00000 -0.00001 -0.00001 2.74124 R9 2.53556 0.00000 0.00000 0.00000 0.00000 2.53557 R10 2.44883 -0.00002 0.00000 -0.00003 -0.00003 2.44880 R11 2.60882 -0.00002 0.00000 -0.00002 -0.00002 2.60880 R12 2.49833 -0.00000 0.00000 -0.00000 -0.00000 2.49833 R13 2.49886 -0.00000 0.00000 -0.00000 -0.00000 2.49886 R14 2.56131 0.00000 0.00000 0.00000 0.00000 2.56132 R15 2.22104 -0.04106 0.00000 -0.05000 -0.05000 2.17104 R16 2.93984 -0.00000 0.00000 -0.00000 -0.00000 2.93984 R17 2.92473 0.00000 0.00000 0.00000 0.00000 2.92473 R18 2.89469 -0.00000 0.00000 -0.00000 -0.00000 2.89469 R19 2.89268 0.00000 0.00000 0.00000 0.00000 2.89268 R20 2.84856 -0.00000 0.00000 -0.00001 -0.00001 2.84856 R21 2.06948 -0.00000 0.00000 -0.00000 -0.00000 2.06948 R22 2.06506 0.00000 0.00000 0.00000 0.00000 2.06506 R23 2.05967 0.00000 0.00000 0.00000 0.00000 2.05967 R24 2.63333 -0.00000 0.00000 -0.00000 -0.00000 2.63333 R25 2.63704 0.00000 0.00000 0.00000 0.00000 2.63704 R26 2.06065 0.00000 0.00000 0.00000 0.00000 2.06065 R27 2.06427 -0.00000 0.00000 -0.00000 -0.00000 2.06427 R28 2.06364 -0.00000 0.00000 -0.00000 -0.00000 2.06364 R29 2.61507 -0.00000 0.00000 -0.00000 -0.00000 2.61507 R30 2.63055 -0.00000 0.00000 -0.00000 -0.00000 2.63055 R31 2.04781 -0.00000 0.00000 -0.00000 -0.00000 2.04781 R32 2.58572 0.00001 0.00000 0.00002 0.00002 2.58574 R33 2.78755 -0.00008 0.00000 -0.00010 -0.00010 2.78745 R34 2.62053 0.00000 0.00000 0.00000 0.00000 2.62053 R35 2.04592 -0.00000 0.00000 -0.00000 -0.00000 2.04592 R36 2.61807 0.00000 0.00000 0.00000 0.00000 2.61807 R37 2.04693 -0.00000 0.00000 -0.00000 -0.00000 2.04693 R38 2.04313 0.00000 0.00000 0.00000 0.00000 2.04313 R39 2.04065 0.00000 0.00000 0.00001 0.00001 2.04066 R40 2.64777 0.00013 0.00000 0.00015 0.00015 2.64792 R41 2.64689 0.00012 0.00000 0.00015 0.00015 2.64704 R42 2.04175 -0.00000 0.00000 -0.00000 -0.00000 2.04175 R43 2.61880 -0.00016 0.00000 -0.00019 -0.00019 2.61862 R44 2.04955 -0.00001 0.00000 -0.00002 -0.00002 2.04953 R45 2.62082 -0.00015 0.00000 -0.00019 -0.00019 2.62063 R46 2.04768 -0.00001 0.00000 -0.00001 -0.00001 2.04768 R47 2.64560 0.00030 0.00000 0.00037 0.00037 2.64596 R48 2.04869 -0.00001 0.00000 -0.00001 -0.00001 2.04867 R49 2.64362 0.00031 0.00000 0.00038 0.00038 2.64400 R50 2.04887 -0.00001 0.00000 -0.00001 -0.00001 2.04885 R51 2.71824 -0.00088 0.00000 -0.00107 -0.00107 2.71717 A1 1.56069 0.00000 0.00000 0.00001 0.00001 1.56070 A2 1.87636 -0.00000 0.00000 -0.00000 -0.00000 1.87636 A3 2.09758 -0.00000 0.00000 -0.00000 -0.00000 2.09758 A4 1.91305 0.00000 0.00000 0.00000 0.00000 1.91305 A5 2.26401 0.00000 0.00000 0.00000 0.00000 2.26401 A6 1.95076 -0.00002 0.00000 -0.00003 -0.00003 1.95073 A7 1.79294 -0.00000 0.00000 -0.00000 -0.00000 1.79294 A8 1.79177 0.00000 0.00000 0.00000 0.00000 1.79177 A9 1.87144 -0.00000 0.00000 -0.00000 -0.00000 1.87144 A10 1.90142 -0.00000 0.00000 -0.00000 -0.00000 1.90142 A11 1.92966 0.00000 0.00000 0.00000 0.00000 1.92966 A12 1.92136 0.00000 0.00000 0.00000 0.00000 1.92136 A13 1.91062 -0.00000 0.00000 -0.00000 -0.00000 1.91062 A14 1.92852 -0.00000 0.00000 -0.00000 -0.00000 1.92852 A15 1.94037 0.00000 0.00000 0.00000 0.00000 1.94037 A16 1.94838 -0.00000 0.00000 -0.00000 -0.00000 1.94838 A17 1.85789 0.00000 0.00000 0.00000 0.00000 1.85789 A18 1.92056 -0.00000 0.00000 -0.00000 -0.00000 1.92056 A19 1.91219 -0.00000 0.00000 -0.00000 -0.00000 1.91219 A20 1.88232 0.00000 0.00000 0.00000 0.00000 1.88232 A21 1.92777 -0.00000 0.00000 -0.00000 -0.00000 1.92777 A22 1.89948 -0.00000 0.00000 -0.00000 -0.00000 1.89948 A23 1.87788 0.00000 0.00000 0.00000 0.00000 1.87788 A24 1.89333 0.00000 0.00000 0.00000 0.00000 1.89333 A25 1.95317 0.00000 0.00000 0.00000 0.00000 1.95317 A26 1.91161 -0.00000 0.00000 -0.00000 -0.00000 1.91161 A27 2.13273 -0.00000 0.00000 -0.00000 -0.00000 2.13272 A28 2.11511 0.00000 0.00000 0.00000 0.00000 2.11511 A29 2.03535 0.00000 0.00000 0.00000 0.00000 2.03535 A30 1.91672 0.00000 0.00000 0.00000 0.00000 1.91672 A31 1.92915 -0.00000 0.00000 -0.00000 -0.00000 1.92914 A32 1.91892 0.00000 0.00000 0.00000 0.00000 1.91892 A33 1.90343 0.00000 0.00000 0.00000 0.00000 1.90343 A34 1.89927 -0.00000 0.00000 -0.00000 -0.00000 1.89927 A35 1.89592 0.00000 0.00000 0.00000 0.00000 1.89592 A36 1.98866 0.00001 0.00000 0.00001 0.00001 1.98867 A37 2.11414 0.00000 0.00000 0.00000 0.00000 2.11414 A38 2.18038 -0.00001 0.00000 -0.00001 -0.00001 2.18037 A39 2.07459 -0.00000 0.00000 -0.00000 -0.00000 2.07458 A40 2.04855 0.00000 0.00000 0.00000 0.00000 2.04855 A41 2.16002 -0.00000 0.00000 -0.00000 -0.00000 2.16002 A42 2.12733 -0.00000 0.00000 -0.00000 -0.00000 2.12733 A43 2.06257 0.00000 0.00000 0.00000 0.00000 2.06257 A44 2.09326 0.00000 0.00000 0.00000 0.00000 2.09326 A45 2.00321 0.00003 0.00000 0.00004 0.00004 2.00324 A46 2.07572 -0.00002 0.00000 -0.00003 -0.00003 2.07570 A47 2.20423 -0.00001 0.00000 -0.00001 -0.00001 2.20422 A48 2.04233 -0.00000 0.00000 -0.00000 -0.00000 2.04233 A49 2.11491 0.00000 0.00000 0.00000 0.00000 2.11491 A50 2.12595 0.00000 0.00000 0.00000 0.00000 2.12595 A51 2.06721 -0.00000 0.00000 -0.00000 -0.00000 2.06721 A52 2.12494 -0.00000 0.00000 -0.00000 -0.00000 2.12494 A53 2.09104 0.00000 0.00000 0.00000 0.00000 2.09104 A54 1.92546 -0.00000 0.00000 -0.00000 -0.00000 1.92546 A55 2.13947 0.00000 0.00000 0.00000 0.00000 2.13947 A56 2.21823 0.00000 0.00000 0.00000 0.00000 2.21823 A57 1.92144 -0.00002 0.00000 -0.00002 -0.00002 1.92141 A58 2.10991 0.00001 0.00000 0.00001 0.00001 2.10991 A59 2.25181 0.00001 0.00000 0.00002 0.00002 2.25182 A60 2.06681 -0.00000 0.00000 -0.00000 -0.00000 2.06681 A61 2.08225 -0.00000 0.00000 -0.00000 -0.00000 2.08225 A62 2.13413 0.00000 0.00000 0.00000 0.00000 2.13413 A63 2.11851 -0.00004 0.00000 -0.00004 -0.00004 2.11847 A64 2.08481 -0.00006 0.00000 -0.00007 -0.00007 2.08474 A65 2.07986 0.00009 0.00000 0.00011 0.00011 2.07997 A66 2.00136 0.00000 0.00000 0.00000 0.00000 2.00136 A67 2.12466 -0.00000 0.00000 -0.00000 -0.00000 2.12466 A68 2.15715 0.00000 0.00000 0.00000 0.00000 2.15715 A69 2.10629 0.00001 0.00000 0.00001 0.00001 2.10630 A70 2.09967 0.00001 0.00000 0.00002 0.00002 2.09969 A71 2.07715 -0.00002 0.00000 -0.00003 -0.00003 2.07712 A72 2.10534 0.00001 0.00000 0.00001 0.00001 2.10536 A73 2.07629 0.00001 0.00000 0.00001 0.00001 2.07630 A74 2.10155 -0.00002 0.00000 -0.00003 -0.00003 2.10152 A75 2.08715 -0.00009 0.00000 -0.00011 -0.00011 2.08704 A76 2.10297 0.00004 0.00000 0.00005 0.00005 2.10303 A77 2.09305 0.00005 0.00000 0.00006 0.00006 2.09310 A78 2.08784 -0.00009 0.00000 -0.00011 -0.00011 2.08773 A79 2.10325 0.00005 0.00000 0.00005 0.00005 2.10331 A80 2.09209 0.00005 0.00000 0.00006 0.00006 2.09215 A81 2.09986 0.00007 0.00000 0.00009 0.00009 2.09995 A82 2.09103 -0.00004 0.00000 -0.00005 -0.00005 2.09098 A83 2.09230 -0.00003 0.00000 -0.00004 -0.00004 2.09225 A84 3.14138 -0.00000 0.00000 -0.00000 -0.00000 3.14138 A85 3.14154 -0.00000 0.00000 -0.00000 -0.00000 3.14154 D1 0.00633 -0.00000 0.00000 -0.00000 -0.00000 0.00633 D2 -3.13700 -0.00000 0.00000 -0.00000 -0.00000 -3.13700 D3 -0.00627 0.00000 0.00000 0.00000 0.00000 -0.00627 D4 3.12698 -0.00000 0.00000 -0.00000 -0.00000 3.12698 D5 -2.89489 -0.00000 0.00000 -0.00000 -0.00000 -2.89489 D6 -0.81595 -0.00000 0.00000 -0.00000 -0.00000 -0.81595 D7 1.30654 -0.00000 0.00000 -0.00000 -0.00000 1.30653 D8 3.02904 -0.00000 0.00000 -0.00000 -0.00000 3.02903 D9 0.01432 0.00000 0.00000 0.00000 0.00000 0.01432 D10 -1.02093 0.00000 0.00000 0.00000 0.00000 -1.02092 D11 1.05581 0.00000 0.00000 0.00000 0.00000 1.05581 D12 3.12572 0.00000 0.00000 0.00000 0.00000 3.12573 D13 1.96508 -0.00000 0.00000 -0.00000 -0.00000 1.96507 D14 -2.24137 -0.00000 0.00000 -0.00000 -0.00000 -2.24137 D15 -0.17146 -0.00000 0.00000 -0.00000 -0.00000 -0.17146 D16 -0.02018 -0.00000 0.00000 -0.00000 -0.00000 -0.02018 D17 3.12804 -0.00000 0.00000 -0.00000 -0.00000 3.12804 D18 -3.01909 0.00000 0.00000 0.00000 0.00000 -3.01908 D19 0.12914 0.00000 0.00000 0.00000 0.00000 0.12914 D20 -0.00444 0.00000 0.00000 0.00000 0.00000 -0.00444 D21 3.13896 0.00000 0.00000 0.00000 0.00000 3.13896 D22 -0.00060 -0.00000 0.00000 -0.00000 -0.00000 -0.00060 D23 -3.13510 0.00000 0.00000 0.00000 0.00000 -3.13510 D24 -0.00425 -0.00000 0.00000 -0.00000 -0.00000 -0.00425 D25 3.13204 -0.00000 0.00000 -0.00000 -0.00000 3.13204 D26 0.01622 0.00000 0.00000 0.00000 0.00000 0.01622 D27 -3.13238 -0.00000 0.00000 -0.00000 -0.00000 -3.13238 D28 -0.00733 -0.00000 0.00000 -0.00000 -0.00000 -0.00733 D29 3.13968 -0.00000 0.00000 -0.00000 -0.00000 3.13968 D30 -0.92451 0.00000 0.00000 0.00001 0.00001 -0.92450 D31 1.22742 0.00000 0.00000 0.00000 0.00000 1.22743 D32 -3.00595 0.00000 0.00000 0.00000 0.00000 -3.00594 D33 -2.99056 0.00000 0.00000 0.00001 0.00001 -2.99056 D34 -0.83863 0.00000 0.00000 0.00000 0.00000 -0.83863 D35 1.21118 0.00000 0.00000 0.00000 0.00000 1.21119 D36 1.16945 0.00000 0.00000 0.00001 0.00001 1.16945 D37 -2.96181 0.00000 0.00000 0.00000 0.00000 -2.96180 D38 -0.91199 0.00000 0.00000 0.00000 0.00000 -0.91199 D39 1.29110 0.00000 0.00000 0.00000 0.00000 1.29110 D40 -0.78937 0.00000 0.00000 0.00000 0.00000 -0.78937 D41 -2.90032 0.00000 0.00000 0.00000 0.00000 -2.90032 D42 -2.94456 0.00000 0.00000 0.00000 0.00000 -2.94456 D43 1.25815 0.00000 0.00000 0.00000 0.00000 1.25816 D44 -0.85280 0.00000 0.00000 0.00000 0.00000 -0.85279 D45 -0.83207 -0.00000 0.00000 -0.00000 -0.00000 -0.83207 D46 -2.91255 0.00000 0.00000 0.00000 0.00000 -2.91254 D47 1.25969 0.00000 0.00000 0.00000 0.00000 1.25969 D48 -3.04128 0.00000 0.00000 0.00000 0.00000 -3.04128 D49 0.10198 0.00000 0.00000 0.00000 0.00000 0.10198 D50 1.18399 0.00000 0.00000 0.00000 0.00000 1.18399 D51 -1.95594 0.00000 0.00000 0.00001 0.00001 -1.95594 D52 -0.93487 0.00000 0.00000 0.00000 0.00000 -0.93487 D53 2.20839 0.00000 0.00000 0.00000 0.00000 2.20839 D54 1.10723 -0.00000 0.00000 -0.00000 -0.00000 1.10723 D55 -0.99367 -0.00000 0.00000 -0.00000 -0.00000 -0.99367 D56 -3.08664 -0.00000 0.00000 -0.00000 -0.00000 -3.08664 D57 -1.06055 -0.00000 0.00000 -0.00000 -0.00000 -1.06055 D58 3.12174 -0.00000 0.00000 -0.00000 -0.00000 3.12174 D59 1.02877 -0.00000 0.00000 -0.00000 -0.00000 1.02877 D60 -3.12727 -0.00000 0.00000 -0.00000 -0.00000 -3.12727 D61 1.05502 -0.00000 0.00000 -0.00000 -0.00000 1.05502 D62 -1.03796 -0.00000 0.00000 -0.00000 -0.00000 -1.03796 D63 1.85965 0.00001 0.00000 0.00001 0.00001 1.85966 D64 -1.28388 0.00001 0.00000 0.00001 0.00001 -1.28387 D65 -2.26040 0.00001 0.00000 0.00001 0.00001 -2.26040 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0.00000 0.00000 -0.00736 D85 0.00531 -0.00000 0.00000 -0.00000 -0.00000 0.00531 D86 -3.12706 0.00000 0.00000 0.00000 0.00000 -3.12706 D87 3.13920 -0.00000 0.00000 -0.00000 -0.00000 3.13920 D88 0.00683 -0.00000 0.00000 -0.00000 -0.00000 0.00683 D89 -2.96334 0.00001 0.00000 0.00001 0.00001 -2.96333 D90 0.17837 0.00001 0.00000 0.00001 0.00001 0.17837 D91 0.18625 0.00001 0.00000 0.00001 0.00001 0.18626 D92 -2.95523 0.00001 0.00000 0.00001 0.00001 -2.95522 D93 3.14090 -0.00000 0.00000 -0.00000 -0.00000 3.14090 D94 -0.00130 0.00000 0.00000 0.00000 0.00000 -0.00130 D95 -0.00251 0.00000 0.00000 0.00000 0.00000 -0.00251 D96 3.13848 0.00000 0.00000 0.00000 0.00000 3.13848 D97 3.14015 -0.00000 0.00000 -0.00000 -0.00000 3.14015 D98 -0.00083 -0.00000 0.00000 -0.00000 -0.00000 -0.00083 D99 -0.00174 -0.00000 0.00000 -0.00000 -0.00000 -0.00174 D100 3.14047 -0.00000 0.00000 -0.00000 -0.00000 3.14047 D101 -3.13352 0.00000 0.00000 0.00000 0.00000 -3.13352 D102 0.02101 0.00000 0.00000 0.00000 0.00000 0.02102 D103 0.00796 0.00000 0.00000 0.00000 0.00000 0.00796 D104 -3.12069 0.00000 0.00000 0.00000 0.00000 -3.12069 D105 3.13512 -0.00000 0.00000 -0.00000 -0.00000 3.13512 D106 -0.00377 -0.00000 0.00000 -0.00000 -0.00000 -0.00377 D107 -0.00636 -0.00000 0.00000 -0.00000 -0.00000 -0.00637 D108 3.13793 -0.00000 0.00000 -0.00000 -0.00000 3.13793 D109 -0.00426 0.00000 0.00000 0.00000 0.00000 -0.00426 D110 -3.13942 0.00000 0.00000 0.00000 0.00000 -3.13942 D111 3.12456 -0.00000 0.00000 -0.00000 -0.00000 3.12456 D112 -0.01061 -0.00000 0.00000 -0.00000 -0.00000 -0.01061 D113 0.00110 0.00000 0.00000 0.00000 0.00000 0.00110 D114 -3.13891 0.00000 0.00000 0.00000 0.00000 -3.13891 D115 3.13995 0.00000 0.00000 0.00000 0.00000 3.13995 D116 -0.00005 0.00000 0.00000 0.00000 0.00000 -0.00005 D117 -0.00112 -0.00000 0.00000 -0.00000 -0.00000 -0.00112 D118 -3.13965 -0.00000 0.00000 -0.00000 -0.00000 -3.13965 D119 3.13408 -0.00000 0.00000 -0.00000 -0.00000 3.13408 D120 -0.00445 -0.00000 0.00000 -0.00000 -0.00000 -0.00445 D121 0.00269 0.00000 0.00000 0.00000 0.00000 0.00269 D122 3.14122 0.00000 0.00000 0.00000 0.00000 3.14122 D123 -3.14048 -0.00000 0.00000 -0.00000 -0.00000 -3.14048 D124 -0.00195 0.00000 0.00000 0.00000 0.00000 -0.00195 Item Value Threshold Converged? Maximum Force 0.041058 0.000002 NO RMS Force 0.002547 0.000001 NO Maximum Displacement 0.044419 0.000006 NO RMS Displacement 0.003139 0.000004 NO Predicted change in Energy=-1.965128D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.754737 -1.552587 2.612498 2 9 0 -3.554589 -0.921156 1.741653 3 9 0 -6.939523 -0.985404 -1.488205 4 8 0 -0.783889 0.305716 -1.223762 5 7 0 -2.200562 2.003627 0.785322 6 7 0 1.568627 -1.038872 0.238908 7 7 0 -1.991657 2.742776 -0.323587 8 7 0 -3.825926 3.466207 0.768595 9 7 0 8.685964 0.780170 -1.727432 10 6 0 -1.506098 -0.180299 -0.118494 11 6 0 -0.867567 -1.539593 0.287454 12 6 0 -1.385049 0.832522 1.045517 13 6 0 -2.976266 -0.397449 -0.489810 14 6 0 -0.780612 -2.489183 -0.909997 15 6 0 0.497768 -1.351899 0.898075 16 6 0 -3.934339 -0.762401 0.453978 17 6 0 -3.420926 -0.238897 -1.802993 18 6 0 2.667578 -0.933479 1.067778 19 6 0 -5.270017 -0.966005 0.154805 20 6 0 -4.752946 -0.434292 -2.156946 21 6 0 -3.303245 2.437622 1.414662 22 6 0 2.413369 -1.174243 2.390539 23 6 0 -5.652725 -0.794540 -1.166989 24 6 0 3.972270 -0.574435 0.480701 25 6 0 -2.990084 3.608674 -0.288833 26 6 0 5.155681 -0.658029 1.226336 27 6 0 4.032713 -0.140364 -0.849725 28 6 0 6.372462 -0.307996 0.663203 29 6 0 5.245222 0.210663 -1.423971 30 6 0 6.418627 0.128682 -0.666344 31 6 0 7.678892 0.490823 -1.256289 32 1 0 -1.520667 -1.972873 1.052322 33 1 0 -0.340180 1.141621 1.128465 34 1 0 -1.714814 0.405164 1.992390 35 1 0 -0.119542 -2.068424 -1.668300 36 1 0 -1.769460 -2.646791 -1.346574 37 1 0 -0.381958 -3.454702 -0.591600 38 1 0 -1.022144 1.242212 -1.340361 39 1 0 -2.695232 0.036365 -2.559239 40 1 0 -5.980201 -1.244906 0.922917 41 1 0 -5.095386 -0.312212 -3.177305 42 1 0 -3.671628 1.983198 2.323915 43 1 0 3.092089 -1.143366 3.229885 44 1 0 -3.111662 4.366681 -1.049108 45 1 0 5.132617 -1.010247 2.251856 46 1 0 3.115934 -0.080284 -1.424234 47 1 0 7.286461 -0.375749 1.242264 48 1 0 5.289480 0.548764 -2.453162 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.441550 0.000000 3 F 8.737225 4.679090 0.000000 4 O 4.531837 4.239774 6.295138 0.000000 5 N 4.971823 3.361891 6.046568 2.987689 0.000000 6 N 2.561299 5.340360 8.681843 3.079229 4.874645 7 N 5.883316 4.486911 6.303733 2.865010 1.348948 8 N 7.040649 4.502157 5.882557 4.817902 2.186601 9 N 9.337082 12.835894 15.726739 9.495098 11.239539 10 C 3.801692 2.864494 5.660955 1.406917 2.463473 11 C 2.835113 3.117250 6.350491 2.386617 3.818266 12 C 3.566911 2.875221 6.369992 2.405940 1.450604 13 C 4.987889 2.363928 4.129151 2.416535 2.827162 14 C 3.955057 4.145468 6.366150 2.812458 5.007565 15 C 1.745152 4.161582 7.819332 2.982033 4.307349 16 C 5.222167 1.351857 3.585100 3.725725 3.281262 17 C 6.217596 3.612182 3.610663 2.754284 3.635599 18 C 2.535432 6.258564 9.941435 4.324279 5.692553 19 C 6.533145 2.337261 2.342458 4.862414 4.317154 20 C 7.371074 4.107574 2.352033 4.143894 4.595112 21 C 5.815823 3.384004 5.776354 4.225336 1.341764 22 C 1.715655 6.008464 10.127039 5.047367 5.827860 23 C 7.477614 3.588649 1.339947 4.991929 4.853729 24 C 3.981690 7.639621 11.095616 5.128441 6.696496 25 C 7.005714 4.996088 6.175931 4.080554 2.086464 26 C 4.699999 8.729467 12.400398 6.496943 7.835383 27 C 4.972574 8.055559 11.023236 4.851654 6.791451 28 C 6.075162 10.004267 13.501718 7.426347 8.880048 29 C 6.290197 9.420130 12.243476 6.033182 7.970909 30 C 6.757006 10.313372 13.429699 7.226222 8.939417 31 C 8.190663 11.712064 14.694594 8.464868 10.200999 32 H 2.790744 2.391260 6.065754 3.303842 4.043032 33 H 3.264958 3.868265 7.410974 2.535466 2.078900 34 H 3.211854 2.281834 6.430071 3.349649 2.061079 35 H 4.399509 4.974289 6.907786 2.505098 5.189655 36 H 4.821110 3.962531 5.432294 3.115082 5.133929 37 H 3.895685 4.682789 7.064205 3.834308 5.915792 38 H 5.156868 4.537867 6.324516 0.973337 2.546949 39 H 6.416690 4.489210 4.495012 2.347186 3.911637 40 H 6.950448 2.580452 2.607901 5.832179 4.985736 41 H 8.323718 5.190473 2.589805 4.773591 5.426373 42 H 5.672544 2.964456 5.833009 4.872268 2.128783 43 H 2.451906 6.814876 11.086865 6.079311 6.625074 44 H 7.962043 5.995477 6.594706 4.684065 3.127181 45 H 4.426063 8.702632 12.638245 6.986897 8.062858 46 H 4.902869 7.431405 10.096314 3.924004 6.122905 47 H 6.776866 10.866243 14.498475 8.466182 9.791519 48 H 7.116212 9.898216 12.362577 6.201314 8.288856 6 7 8 9 10 6 N 0.000000 7 N 5.224259 0.000000 8 N 7.048227 2.254053 0.000000 9 N 7.604727 10.946880 13.038110 0.000000 10 C 3.212292 2.970219 4.411976 10.362881 0.000000 11 C 2.487594 4.469411 5.834502 10.035488 1.555698 12 C 3.588445 2.427239 3.601509 10.445921 1.547702 13 C 4.647420 3.295163 4.151306 11.786691 1.531804 14 C 2.990369 5.402212 6.896251 10.048528 2.546321 15 C 1.295850 4.945306 6.474970 8.859207 2.534075 16 C 5.514103 4.082265 4.241682 12.900004 2.561820 17 C 5.450226 3.622407 4.528232 12.149938 2.550988 18 C 1.380517 6.095836 7.849352 6.853522 4.403872 19 C 6.839549 4.973084 4.701770 14.190184 3.854752 20 C 6.787335 4.591262 4.963068 13.500507 3.842111 21 C 6.099472 2.198839 1.322340 12.504440 3.526162 22 C 2.315477 6.489513 7.943128 7.753893 4.758718 23 C 7.360990 5.160170 5.023708 14.435782 4.321012 24 C 2.460012 6.871622 8.787578 5.378635 5.525115 25 C 6.531466 1.322061 1.355390 12.099590 4.072781 26 C 3.739921 8.065492 9.893842 4.822453 6.812936 27 C 2.839746 6.699429 8.796847 4.823949 5.587014 28 C 4.877605 8.957647 10.874871 3.500219 7.918274 29 C 4.224198 7.745634 9.883907 3.500733 6.887484 30 C 5.070026 8.813844 10.869636 2.586727 7.949647 31 C 6.473864 9.973001 12.054622 1.148864 9.279495 32 H 3.328324 4.934806 5.914247 10.930763 2.141108 33 H 3.031404 2.720207 4.205191 9.474073 2.159107 34 H 3.992609 3.302245 3.914646 11.052324 2.200491 35 H 2.747241 5.334859 7.092805 9.254994 2.808818 36 H 4.030135 5.490293 6.787617 11.009314 2.767874 37 H 3.214150 6.408720 7.849205 10.072311 3.494171 38 H 3.795988 2.055597 4.153919 9.726801 1.936674 39 H 5.212126 3.580198 4.910882 11.435767 2.723641 40 H 7.582554 5.776146 5.182596 15.040666 4.715455 41 H 7.523803 5.206706 5.608752 13.900396 4.717702 42 H 6.398472 3.226225 2.154563 13.060274 3.916069 43 H 3.358244 7.319408 8.669777 7.717928 5.769096 44 H 7.265267 2.101871 2.150597 12.349379 4.911100 45 H 4.093263 8.454192 10.123942 5.627308 7.097881 46 H 2.465581 5.938735 8.097871 5.644248 4.803972 47 H 5.842951 9.912647 11.767333 3.480495 8.899380 48 H 4.859276 7.897071 10.098604 3.480853 7.222332 11 12 13 14 15 11 C 0.000000 12 C 2.543497 0.000000 13 C 2.520961 2.530224 0.000000 14 C 1.530742 3.901679 3.061504 0.000000 15 C 1.507391 2.887634 3.860843 2.489336 0.000000 16 C 3.168098 3.064731 1.393496 3.845543 4.493139 17 C 3.547030 3.661523 1.395461 3.582246 4.887812 18 C 3.670631 4.420750 5.879318 4.268703 2.216292 19 C 4.441639 4.372762 2.449506 4.858871 5.828268 20 C 4.721541 4.816982 2.436655 4.642940 6.143708 21 C 4.798058 2.528259 3.430970 6.003426 5.392127 22 C 3.914204 4.501574 6.160194 4.777460 2.434859 23 C 5.056505 5.074995 2.789209 5.164818 6.511812 24 C 4.938916 5.567711 7.018216 5.309443 3.584803 25 C 5.598378 3.473277 4.011185 6.515479 6.179090 26 C 6.159397 6.710855 8.315144 6.569369 4.720737 27 C 5.221472 5.821563 7.022921 5.356182 4.125344 28 C 7.353641 7.850217 9.419987 7.641924 5.971342 29 C 6.584722 7.102504 8.296705 6.622991 5.511063 30 C 7.535350 8.020175 9.411269 7.664309 6.300484 31 C 8.918952 9.357890 10.719558 8.975721 7.720457 32 H 1.095123 2.808680 2.641761 2.159850 2.117424 33 H 2.859081 1.092782 3.454924 4.187128 2.640620 34 H 2.721528 1.089930 2.897718 4.204025 3.029903 35 H 2.159671 4.169149 3.513100 1.090447 2.735098 36 H 2.170103 4.239752 2.692576 1.092365 3.443185 37 H 2.162451 4.697513 4.010934 1.092030 2.723019 38 H 3.226780 2.447848 2.688961 3.763888 3.748351 39 H 3.731978 3.917233 2.133005 3.572697 4.906684 40 H 5.160395 5.044419 3.426019 5.651860 6.478900 41 H 5.602273 5.736658 3.423530 5.338273 6.998074 42 H 4.941658 2.861259 3.750741 6.230437 5.526278 43 H 4.949119 5.359137 7.156637 5.826462 3.494471 44 H 6.458052 4.456336 4.798758 7.242653 7.037163 45 H 6.335716 6.879754 8.581739 6.866647 4.840586 46 H 4.574685 5.214569 6.171600 4.609805 3.723562 47 H 8.291826 8.757495 10.407888 8.612578 6.867146 48 H 7.055596 7.541260 8.548252 6.961069 6.148480 16 17 18 19 20 16 C 0.000000 17 C 2.373093 0.000000 18 C 6.632595 6.767101 0.000000 19 C 1.383833 2.789408 7.989993 0.000000 20 C 2.755848 1.392027 8.106306 2.427812 0.000000 21 C 3.400197 4.186993 6.865521 4.127966 4.806860 22 C 6.649307 7.245660 1.368315 8.004767 8.519579 23 C 2.362502 2.386245 8.616317 1.386725 1.385422 24 C 7.908887 7.745140 1.475057 9.256316 9.116260 25 C 4.533176 4.157176 7.381103 5.130555 4.789896 26 C 9.123370 9.105531 2.508320 10.485142 10.472704 27 C 8.096944 7.514996 2.483837 9.393165 8.887240 28 C 10.318934 10.099374 3.779031 11.672136 11.477974 29 C 9.420078 8.686074 3.763260 10.698005 10.045724 30 C 10.451462 9.911806 4.266818 11.768476 11.284630 31 C 11.805199 11.137206 5.704665 13.106784 12.498705 32 H 2.765695 3.843239 4.315319 3.984588 4.807729 33 H 4.122889 4.471049 3.654631 5.449164 5.722755 34 H 2.942144 4.210768 4.674637 4.230401 5.210750 35 H 4.556582 3.776831 4.067218 5.573727 4.937367 36 H 3.388158 2.955269 5.334027 4.163302 3.801716 37 H 4.578332 4.587396 4.290661 5.535689 5.538837 38 H 3.964719 2.856898 4.913940 5.015592 4.170894 39 H 3.354533 1.083656 6.546417 3.873022 2.148848 40 H 2.153663 3.872018 8.654597 1.082655 3.413034 41 H 3.838869 2.167469 8.869628 3.400132 1.083191 42 H 3.332266 4.693818 7.090163 3.994707 5.204961 43 H 7.564488 8.280537 2.213361 8.911363 9.542814 44 H 5.407730 4.677108 8.122347 5.877537 5.193310 45 H 9.246809 9.497362 2.735754 10.611992 10.839447 46 H 7.327982 6.549745 2.671907 8.579163 7.910845 47 H 11.255099 11.132855 4.655705 12.617294 12.510211 48 H 9.759582 8.770080 4.633404 10.981757 10.094773 21 22 23 24 25 21 C 0.000000 22 C 6.832100 0.000000 23 C 4.757294 8.823948 0.000000 24 C 7.929558 2.537208 9.767489 0.000000 25 C 2.090772 7.697574 5.220068 8.158735 0.000000 26 C 9.009548 3.023594 11.071056 1.401222 9.319548 27 C 8.098750 3.767028 9.712689 1.400752 7.980575 28 C 10.085753 4.405507 12.173391 2.421822 10.193328 29 C 9.278657 4.948519 10.947224 2.421686 8.980828 30 C 10.206694 5.204252 12.116952 2.791908 10.038760 31 C 11.468712 6.617971 13.393736 4.229771 11.157241 32 H 4.770886 4.231463 4.836084 5.696905 5.925501 33 H 3.246735 3.812885 6.102537 4.686328 3.888069 34 H 2.643439 4.437899 5.189230 5.965546 4.134340 35 H 6.320212 4.867173 5.700019 4.857276 6.509408 36 H 5.985665 5.799179 4.306139 6.371896 6.460618 37 H 6.875935 4.680545 5.931991 5.329640 7.535600 38 H 3.771283 5.617973 5.061689 5.617886 3.252483 39 H 4.682692 7.215517 3.372763 7.353223 4.243003 40 H 4.579183 8.521204 2.162817 9.984826 5.828068 41 H 5.644423 9.387512 2.141177 9.781213 5.305555 42 H 1.081179 6.855732 4.881289 8.268500 3.151686 43 H 7.551080 1.079868 9.794179 2.942179 8.482694 44 H 3.134985 8.547455 5.754051 8.771376 1.080450 45 H 9.151638 2.727716 11.316300 2.161789 9.683378 46 H 7.456879 4.030240 8.801461 2.146223 7.223642 47 H 10.958406 5.069828 13.168236 3.406365 11.127770 48 H 9.610555 5.890858 11.099124 3.406489 9.088374 26 27 28 29 30 26 C 0.000000 27 C 2.416415 0.000000 28 C 1.385712 2.791322 0.000000 29 C 2.790479 1.386778 2.428163 0.000000 30 C 2.407527 2.408028 1.400184 1.399143 0.000000 31 C 3.721543 3.722675 2.455468 2.455476 1.437863 32 H 6.806814 6.149464 8.076182 7.528420 8.390634 33 H 5.783840 4.967788 6.883126 6.211145 7.066035 34 H 6.994349 6.435005 8.226747 7.755736 8.561435 35 H 6.180300 4.650667 7.119068 5.833920 6.969853 36 H 7.650662 6.339894 8.706323 7.574747 8.672413 37 H 6.464651 5.526372 7.556354 6.767045 7.687274 38 H 6.954449 5.263442 7.816496 6.352240 7.553762 39 H 8.743546 6.943984 9.629423 8.023092 9.308813 40 H 11.155462 10.228427 12.390864 11.560133 12.575509 41 H 11.162258 9.421749 12.093843 10.501225 11.792871 42 H 9.279124 8.598743 10.435098 9.833551 10.686165 43 H 2.916877 4.305114 4.248123 5.303560 5.278690 44 H 9.938527 8.449574 10.711359 9.340798 10.437124 45 H 1.084565 3.403864 2.134055 3.874920 3.386277 46 H 3.394094 1.083584 3.874819 2.149073 3.394973 47 H 2.149456 3.875397 1.084111 3.408716 2.156472 48 H 3.874655 2.150667 3.408610 1.084207 2.155031 31 32 33 34 35 31 C 0.000000 32 H 9.799560 0.000000 33 H 8.391431 3.331580 0.000000 34 H 9.939968 2.564466 1.782794 0.000000 35 H 8.217973 3.061710 4.263211 4.697253 0.000000 36 H 9.956111 2.504150 4.745601 4.523948 1.777708 37 H 8.999238 2.488966 4.907805 4.832399 1.774799 38 H 8.733824 4.038592 2.563258 3.505377 3.447107 39 H 10.465499 4.296512 4.512983 4.670606 3.443558 40 H 13.940320 4.520412 6.127609 4.696810 6.460643 41 H 12.942849 5.781536 6.577634 6.218411 5.488206 42 H 11.994972 4.679112 3.638117 2.535591 6.706023 43 H 6.620808 5.167919 4.627915 5.199582 5.929800 44 H 11.467400 6.865655 4.777442 5.186088 7.123677 45 H 4.587353 6.828742 5.986990 6.997001 6.638715 46 H 4.601625 5.586886 4.466995 5.936759 3.805335 47 H 2.673521 8.952787 7.776954 9.066172 8.135442 48 H 2.673042 8.063818 6.698701 8.297209 6.059967 36 37 38 39 40 36 H 0.000000 37 H 1.774223 0.000000 38 H 3.960160 4.799112 0.000000 39 H 3.086574 4.627136 2.395611 0.000000 40 H 4.984597 6.206229 5.990868 4.955611 0.000000 41 H 4.456862 6.227159 4.730950 2.502848 4.297050 42 H 6.207055 6.992347 4.582111 5.346840 4.208677 43 H 6.843897 5.658182 6.595835 8.270357 9.361562 44 H 7.146943 8.296664 3.770043 4.604948 6.603582 45 H 7.953971 6.668669 7.473866 9.247554 11.194457 46 H 5.519064 4.931047 4.345080 5.922119 9.465999 47 H 9.688624 8.464494 8.849897 10.689035 13.298937 48 H 7.827180 7.187375 6.446378 8.001839 11.900456 41 42 43 44 45 41 H 0.000000 42 H 6.128573 0.000000 43 H 10.429652 7.506267 0.000000 44 H 5.509666 4.167953 9.335787 0.000000 45 H 11.600650 9.299497 2.266719 10.381515 0.000000 46 H 8.399573 8.023564 4.774048 7.661539 4.294820 47 H 13.147120 11.261186 4.704533 11.655986 2.461891 48 H 10.445625 10.255706 6.323674 9.334187 4.959064 46 47 48 46 H 0.000000 47 H 4.958912 0.000000 48 H 2.485698 4.301027 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2894361 0.0617836 0.0598767 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3108.3055942995 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : TetraHydroFuran, Eps= 7.425700 Eps(inf)= 1.974025 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-44069.chk" B after Tr= -0.000428 -0.000143 0.000224 Rot= 1.000000 0.000005 0.000012 0.000010 Ang= 0.00 deg. ExpMin= 1.17D-01 ExpMax= 2.19D+04 ExpMxC= 3.30D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 1009 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 1009 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= 41314563. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 3007. Iteration 1 A*A^-1 deviation from orthogonality is 3.05D-15 for 2306 2044. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 3007. Iteration 1 A^-1*A deviation from orthogonality is 2.29D-15 for 3354 2811. Error on total polarization charges = 0.00945 SCF Done: E(RM062X) = -1794.87981443 A.U. after 10 cycles NFock= 10 Conv=0.79D-08 -V/T= 2.0070 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000019664 -0.000012732 -0.000005895 2 9 -0.000000236 -0.000002915 -0.000000626 3 9 -0.000001925 0.000001099 -0.000000194 4 8 0.000000788 0.000003630 0.000000106 5 7 0.000004344 0.000005336 0.000009715 6 7 -0.000001487 -0.000004294 0.000004226 7 7 -0.000002202 -0.000000624 0.000003786 8 7 -0.000001293 -0.000000168 0.000003733 9 7 0.020416654 0.005868511 -0.009553522 10 6 0.000002780 -0.000003470 -0.000003000 11 6 0.000002553 -0.000001468 -0.000001613 12 6 0.000001863 -0.000006006 -0.000000409 13 6 -0.000001710 0.000008552 0.000003607 14 6 0.000001867 0.000000771 -0.000001105 15 6 -0.000012929 -0.000008786 0.000015858 16 6 0.000000225 0.000001930 0.000000653 17 6 0.000000621 -0.000003883 -0.000000099 18 6 -0.000006027 -0.000008530 0.000021928 19 6 -0.000000364 -0.000000570 -0.000000204 20 6 -0.000000938 0.000001862 0.000000607 21 6 -0.000001289 -0.000005539 0.000000008 22 6 0.000004642 0.000011237 -0.000015926 23 6 0.000001363 0.000000891 0.000000380 24 6 0.000056468 0.000016482 -0.000028107 25 6 -0.000001176 -0.000000102 0.000004782 26 6 -0.000093585 -0.000022977 -0.000001528 27 6 -0.000059702 -0.000018213 0.000067795 28 6 0.000007052 0.000078996 -0.000239174 29 6 0.000211596 -0.000013567 0.000138519 30 6 -0.000510710 -0.000144677 0.000234023 31 6 -0.019978883 -0.005738056 0.009347121 32 1 -0.000006629 0.000001438 -0.000005964 33 1 -0.000000472 -0.000000484 -0.000000368 34 1 0.000003883 -0.000003396 0.000001250 35 1 -0.000001468 0.000002692 -0.000002811 36 1 -0.000000879 -0.000000642 -0.000002550 37 1 0.000001872 0.000001230 -0.000003853 38 1 -0.000003456 -0.000000783 -0.000000660 39 1 -0.000000307 0.000003377 0.000000976 40 1 0.000000169 -0.000001418 -0.000000244 41 1 -0.000000649 0.000003063 0.000000579 42 1 0.000001234 -0.000002120 0.000003811 43 1 0.000000049 -0.000001978 -0.000004690 44 1 -0.000000525 0.000001077 0.000005828 45 1 -0.000010234 -0.000007723 0.000003342 46 1 -0.000007803 -0.000001126 0.000005024 47 1 0.000005870 -0.000001142 0.000001121 48 1 0.000000647 0.000005221 -0.000006235 ------------------------------------------------------------------- Cartesian Forces: Max 0.020416654 RMS 0.002716319 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.023292105 RMS 0.001444989 Search for a local minimum. Step number 246 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 63 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Use linear search instead of GDIIS. Skip linear search -- no minimum in search direction. Steepest descent instead of Quadratic search. Steepest descent step scaled to max of 0.05000. Iteration 1 RMS(Cart)= 0.00313744 RMS(Int)= 0.00000013 Iteration 2 RMS(Cart)= 0.00000037 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29786 -0.00001 0.00000 -0.00002 -0.00002 3.29783 R2 3.24212 0.00002 0.00000 0.00005 0.00005 3.24216 R3 2.55464 -0.00000 0.00000 -0.00000 -0.00000 2.55464 R4 2.53213 0.00000 0.00000 0.00000 0.00000 2.53214 R5 2.65869 0.00000 0.00000 0.00000 0.00000 2.65869 R6 1.83934 -0.00000 0.00000 -0.00000 -0.00000 1.83934 R7 2.54914 -0.00000 0.00000 -0.00000 -0.00000 2.54914 R8 2.74124 0.00000 0.00000 0.00001 0.00001 2.74125 R9 2.53557 -0.00000 0.00000 -0.00000 -0.00000 2.53556 R10 2.44880 0.00001 0.00000 0.00003 0.00003 2.44883 R11 2.60880 0.00001 0.00000 0.00002 0.00002 2.60882 R12 2.49833 0.00000 0.00000 0.00000 0.00000 2.49833 R13 2.49886 0.00000 0.00000 0.00000 0.00000 2.49886 R14 2.56132 -0.00000 0.00000 -0.00000 -0.00000 2.56131 R15 2.17104 0.02329 0.00000 0.05000 0.05000 2.22104 R16 2.93984 0.00000 0.00000 0.00000 0.00000 2.93984 R17 2.92473 -0.00000 0.00000 -0.00000 -0.00000 2.92473 R18 2.89469 0.00000 0.00000 0.00000 0.00000 2.89469 R19 2.89268 -0.00000 0.00000 -0.00000 -0.00000 2.89268 R20 2.84856 0.00000 0.00000 0.00001 0.00001 2.84856 R21 2.06948 0.00000 0.00000 0.00000 0.00000 2.06948 R22 2.06506 -0.00000 0.00000 -0.00000 -0.00000 2.06506 R23 2.05967 -0.00000 0.00000 -0.00000 -0.00000 2.05967 R24 2.63333 0.00000 0.00000 0.00000 0.00000 2.63333 R25 2.63704 -0.00000 0.00000 -0.00000 -0.00000 2.63704 R26 2.06065 -0.00000 0.00000 -0.00000 -0.00000 2.06065 R27 2.06427 0.00000 0.00000 0.00000 0.00000 2.06427 R28 2.06364 0.00000 0.00000 0.00000 0.00000 2.06364 R29 2.61507 0.00000 0.00000 0.00000 0.00000 2.61507 R30 2.63055 0.00000 0.00000 0.00000 0.00000 2.63055 R31 2.04781 0.00000 0.00000 0.00000 0.00000 2.04781 R32 2.58574 -0.00001 0.00000 -0.00002 -0.00002 2.58572 R33 2.78745 0.00004 0.00000 0.00009 0.00009 2.78755 R34 2.62053 -0.00000 0.00000 -0.00000 -0.00000 2.62053 R35 2.04592 0.00000 0.00000 0.00000 0.00000 2.04592 R36 2.61807 -0.00000 0.00000 -0.00000 -0.00000 2.61807 R37 2.04693 0.00000 0.00000 0.00000 0.00000 2.04693 R38 2.04313 -0.00000 0.00000 -0.00000 -0.00000 2.04313 R39 2.04066 -0.00000 0.00000 -0.00001 -0.00001 2.04065 R40 2.64792 -0.00007 0.00000 -0.00015 -0.00015 2.64777 R41 2.64704 -0.00007 0.00000 -0.00015 -0.00015 2.64689 R42 2.04175 0.00000 0.00000 0.00000 0.00000 2.04175 R43 2.61862 0.00009 0.00000 0.00019 0.00019 2.61880 R44 2.04953 0.00001 0.00000 0.00002 0.00002 2.04955 R45 2.62063 0.00009 0.00000 0.00019 0.00019 2.62082 R46 2.04768 0.00000 0.00000 0.00001 0.00001 2.04768 R47 2.64596 -0.00017 0.00000 -0.00037 -0.00037 2.64560 R48 2.04867 0.00001 0.00000 0.00001 0.00001 2.04869 R49 2.64400 -0.00018 0.00000 -0.00038 -0.00038 2.64362 R50 2.04885 0.00001 0.00000 0.00001 0.00001 2.04887 R51 2.71717 0.00050 0.00000 0.00107 0.00107 2.71824 A1 1.56070 -0.00000 0.00000 -0.00001 -0.00001 1.56069 A2 1.87636 -0.00000 0.00000 -0.00000 -0.00000 1.87635 A3 2.09758 0.00000 0.00000 0.00000 0.00000 2.09758 A4 1.91305 -0.00000 0.00000 -0.00000 -0.00000 1.91305 A5 2.26401 -0.00000 0.00000 -0.00000 -0.00000 2.26401 A6 1.95073 0.00001 0.00000 0.00003 0.00003 1.95076 A7 1.79294 0.00000 0.00000 0.00000 0.00000 1.79294 A8 1.79177 -0.00000 0.00000 -0.00000 -0.00000 1.79177 A9 1.87144 0.00000 0.00000 0.00000 0.00000 1.87145 A10 1.90142 0.00000 0.00000 0.00000 0.00000 1.90142 A11 1.92966 -0.00000 0.00000 -0.00000 -0.00000 1.92966 A12 1.92136 -0.00000 0.00000 -0.00000 -0.00000 1.92136 A13 1.91062 0.00000 0.00000 0.00000 0.00000 1.91062 A14 1.92852 0.00000 0.00000 0.00000 0.00000 1.92852 A15 1.94037 -0.00000 0.00000 -0.00000 -0.00000 1.94037 A16 1.94838 0.00000 0.00000 0.00000 0.00000 1.94838 A17 1.85789 -0.00000 0.00000 -0.00000 -0.00000 1.85789 A18 1.92056 0.00000 0.00000 0.00000 0.00000 1.92056 A19 1.91219 -0.00000 0.00000 -0.00000 -0.00000 1.91219 A20 1.88232 -0.00000 0.00000 -0.00000 -0.00000 1.88232 A21 1.92777 0.00000 0.00000 0.00000 0.00000 1.92777 A22 1.89948 0.00000 0.00000 0.00000 0.00000 1.89948 A23 1.87788 -0.00000 0.00000 -0.00000 -0.00000 1.87788 A24 1.89333 -0.00000 0.00000 -0.00000 -0.00000 1.89333 A25 1.95317 -0.00000 0.00000 -0.00000 -0.00000 1.95317 A26 1.91161 -0.00000 0.00000 -0.00000 -0.00000 1.91161 A27 2.13272 0.00000 0.00000 0.00000 0.00000 2.13273 A28 2.11511 -0.00000 0.00000 -0.00000 -0.00000 2.11511 A29 2.03535 -0.00000 0.00000 -0.00000 -0.00000 2.03535 A30 1.91672 -0.00000 0.00000 -0.00000 -0.00000 1.91672 A31 1.92914 0.00000 0.00000 0.00000 0.00000 1.92914 A32 1.91892 -0.00000 0.00000 -0.00000 -0.00000 1.91892 A33 1.90343 -0.00000 0.00000 -0.00000 -0.00000 1.90343 A34 1.89927 0.00000 0.00000 0.00000 0.00000 1.89927 A35 1.89592 -0.00000 0.00000 -0.00000 -0.00000 1.89592 A36 1.98867 -0.00000 0.00000 -0.00001 -0.00001 1.98866 A37 2.11414 -0.00000 0.00000 -0.00000 -0.00000 2.11414 A38 2.18037 0.00000 0.00000 0.00001 0.00001 2.18038 A39 2.07458 0.00000 0.00000 0.00000 0.00000 2.07459 A40 2.04855 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2.10991 A59 2.25182 -0.00001 0.00000 -0.00002 -0.00002 2.25181 A60 2.06681 0.00000 0.00000 0.00000 0.00000 2.06681 A61 2.08225 0.00000 0.00000 0.00000 0.00000 2.08225 A62 2.13413 -0.00000 0.00000 -0.00000 -0.00000 2.13413 A63 2.11847 0.00002 0.00000 0.00004 0.00004 2.11851 A64 2.08474 0.00003 0.00000 0.00007 0.00007 2.08481 A65 2.07997 -0.00005 0.00000 -0.00011 -0.00011 2.07986 A66 2.00136 -0.00000 0.00000 -0.00000 -0.00000 2.00136 A67 2.12466 0.00000 0.00000 0.00000 0.00000 2.12466 A68 2.15715 -0.00000 0.00000 -0.00000 -0.00000 2.15715 A69 2.10630 -0.00001 0.00000 -0.00001 -0.00001 2.10629 A70 2.09969 -0.00001 0.00000 -0.00002 -0.00002 2.09967 A71 2.07712 0.00001 0.00000 0.00003 0.00003 2.07715 A72 2.10536 -0.00001 0.00000 -0.00001 -0.00001 2.10534 A73 2.07630 -0.00001 0.00000 -0.00001 -0.00001 2.07629 A74 2.10152 0.00001 0.00000 0.00003 0.00003 2.10155 A75 2.08704 0.00005 0.00000 0.00011 0.00011 2.08715 A76 2.10303 -0.00003 0.00000 -0.00005 -0.00005 2.10297 A77 2.09310 -0.00003 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0.00000 0.00000 0.00000 0.00796 D104 -3.12069 0.00000 0.00000 0.00000 0.00000 -3.12069 D105 3.13512 -0.00000 0.00000 -0.00000 -0.00000 3.13512 D106 -0.00377 -0.00000 0.00000 -0.00000 -0.00000 -0.00377 D107 -0.00637 -0.00000 0.00000 -0.00000 -0.00000 -0.00637 D108 3.13793 -0.00000 0.00000 -0.00000 -0.00000 3.13793 D109 -0.00426 -0.00000 0.00000 -0.00000 -0.00000 -0.00426 D110 -3.13942 0.00000 0.00000 0.00000 0.00000 -3.13942 D111 3.12456 -0.00000 0.00000 -0.00000 -0.00000 3.12456 D112 -0.01061 -0.00000 0.00000 -0.00000 -0.00000 -0.01061 D113 0.00110 -0.00000 0.00000 -0.00000 -0.00000 0.00110 D114 -3.13891 -0.00000 0.00000 -0.00000 -0.00000 -3.13891 D115 3.13995 -0.00000 0.00000 -0.00000 -0.00000 3.13995 D116 -0.00005 -0.00000 0.00000 -0.00000 -0.00000 -0.00005 D117 -0.00112 0.00000 0.00000 0.00000 0.00000 -0.00112 D118 -3.13965 0.00000 0.00000 0.00000 0.00000 -3.13965 D119 3.13408 -0.00000 0.00000 -0.00000 -0.00000 3.13408 D120 -0.00445 0.00000 0.00000 0.00000 0.00000 -0.00445 D121 0.00269 0.00000 0.00000 0.00000 0.00000 0.00269 D122 3.14122 -0.00000 0.00000 -0.00000 -0.00000 3.14122 D123 -3.14048 0.00000 0.00000 0.00000 0.00000 -3.14048 D124 -0.00195 -0.00000 0.00000 -0.00000 -0.00000 -0.00195 Item Value Threshold Converged? Maximum Force 0.023292 0.000002 NO RMS Force 0.001445 0.000001 NO Maximum Displacement 0.044400 0.000006 NO RMS Displacement 0.003137 0.000004 NO Predicted change in Energy=-7.323409D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.753943 -1.552778 2.612791 2 9 0 -3.555297 -0.921113 1.741679 3 9 0 -6.940031 -0.985241 -1.488393 4 8 0 -0.784348 0.305571 -1.223591 5 7 0 -2.201051 2.003579 0.785402 6 7 0 1.568035 -1.039100 0.239268 7 7 0 -1.992055 2.742708 -0.323503 8 7 0 -3.826347 3.466236 0.768575 9 7 0 8.709459 0.786453 -1.737662 10 6 0 -1.506644 -0.180395 -0.118355 11 6 0 -0.868206 -1.539715 0.287650 12 6 0 -1.385608 0.832433 1.045651 13 6 0 -2.976802 -0.397474 -0.489757 14 6 0 -0.781220 -2.489321 -0.909785 15 6 0 0.497100 -1.352082 0.898363 16 6 0 -3.934955 -0.762360 0.453978 17 6 0 -3.421373 -0.238924 -1.802970 18 6 0 2.666959 -0.933748 1.068199 19 6 0 -5.270625 -0.965900 0.154723 20 6 0 -4.753381 -0.434256 -2.157003 21 6 0 -3.303746 2.437631 1.414679 22 6 0 2.412629 -1.174501 2.390930 23 6 0 -5.653241 -0.794438 -1.167098 24 6 0 3.971755 -0.574752 0.481197 25 6 0 -2.990444 3.608653 -0.288811 26 6 0 5.155074 -0.658404 1.226819 27 6 0 4.032401 -0.140668 -0.849135 28 6 0 6.371964 -0.308383 0.663668 29 6 0 5.245107 0.210306 -1.423235 30 6 0 6.418313 0.128270 -0.665676 31 6 0 7.679143 0.490493 -1.255749 32 1 0 -1.521379 -1.972955 1.052479 33 1 0 -0.340728 1.141479 1.128650 34 1 0 -1.715444 0.405101 1.992510 35 1 0 -0.120080 -2.068602 -1.668049 36 1 0 -1.770047 -2.646889 -1.346427 37 1 0 -0.382633 -3.454856 -0.591351 38 1 0 -1.022554 1.242074 -1.340216 39 1 0 -2.695616 0.036288 -2.559174 40 1 0 -5.980872 -1.244749 0.922795 41 1 0 -5.095749 -0.312176 -3.177387 42 1 0 -3.672196 1.983233 2.323917 43 1 0 3.091289 -1.143652 3.230321 44 1 0 -3.111947 4.366659 -1.049098 45 1 0 5.131949 -1.010645 2.252339 46 1 0 3.115691 -0.080506 -1.423751 47 1 0 7.285928 -0.376201 1.242790 48 1 0 5.289481 0.548432 -2.452420 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.441552 0.000000 3 F 8.737221 4.679091 0.000000 4 O 4.531845 4.239781 6.295137 0.000000 5 N 4.971822 3.361886 6.046579 2.987696 0.000000 6 N 2.561293 5.340383 8.681872 3.079253 4.874645 7 N 5.883326 4.486902 6.303732 2.865022 1.348948 8 N 7.040645 4.502136 5.882566 4.817913 2.186603 9 N 9.364224 12.862576 15.751431 9.519868 11.264390 10 C 3.801690 2.864502 5.660960 1.406919 2.463477 11 C 2.835104 3.117263 6.350498 2.386621 3.818267 12 C 3.566908 2.875227 6.370002 2.405941 1.450607 13 C 4.987884 2.363929 4.129156 2.416535 2.827167 14 C 3.955044 4.145485 6.366161 2.812455 5.007567 15 C 1.745139 4.161591 7.819341 2.982048 4.307347 16 C 5.222164 1.351857 3.585103 3.725726 3.281262 17 C 6.217589 3.612182 3.610666 2.754279 3.635612 18 C 2.535467 6.258611 9.941482 4.324319 5.692573 19 C 6.533142 2.337260 2.342460 4.862414 4.317157 20 C 7.371068 4.107573 2.352034 4.143890 4.595125 21 C 5.815813 3.383988 5.776370 4.225342 1.341763 22 C 1.715679 6.008483 10.127053 5.047379 5.827860 23 C 7.477609 3.588648 1.339949 4.991927 4.853738 24 C 3.981776 7.639718 11.095713 5.128526 6.696556 25 C 7.005719 4.996072 6.175929 4.080567 2.086465 26 C 4.700083 8.729528 12.400434 6.496960 7.835405 27 C 4.972653 8.055718 11.023440 4.851847 6.791571 28 C 6.075340 10.004402 13.501804 7.426404 8.880122 29 C 6.290352 9.420398 12.243821 6.033511 7.971146 30 C 6.757171 10.313558 13.429897 7.226412 8.939566 31 C 8.191395 11.712807 14.695311 8.465572 10.201664 32 H 2.790736 2.391274 6.065756 3.303845 4.043032 33 H 3.264965 3.868274 7.410982 2.535464 2.078903 34 H 3.211839 2.281846 6.430089 3.349649 2.061081 35 H 4.399498 4.974304 6.907799 2.505094 5.189655 36 H 4.821100 3.962552 5.432307 3.115078 5.133937 37 H 3.895668 4.682807 7.064216 3.834307 5.915793 38 H 5.156879 4.537868 6.324510 0.973335 2.546958 39 H 6.416682 4.489211 4.495015 2.347178 3.911652 40 H 6.950446 2.580451 2.607902 5.832181 4.985736 41 H 8.323710 5.190473 2.589806 4.773585 5.426389 42 H 5.672524 2.964439 5.833035 4.872271 2.128782 43 H 2.451921 6.814888 11.086872 6.079321 6.625070 44 H 7.962052 5.995459 6.594698 4.684079 3.127182 45 H 4.426147 8.702703 12.638292 6.986922 8.062899 46 H 4.902970 7.431599 10.096547 3.924210 6.123031 47 H 6.777025 10.866370 14.498558 8.466239 9.791594 48 H 7.116358 9.898492 12.362947 6.201645 8.289090 6 7 8 9 10 6 N 0.000000 7 N 5.224273 0.000000 8 N 7.048232 2.254053 0.000000 9 N 7.631568 10.970378 13.061734 0.000000 10 C 3.212308 2.970225 4.411981 10.388730 0.000000 11 C 2.487614 4.469417 5.834503 10.062038 1.555698 12 C 3.588439 2.427244 3.601513 10.471835 1.547702 13 C 4.647441 3.295164 4.151310 11.812182 1.531805 14 C 2.990395 5.402219 6.896256 10.074178 2.546319 15 C 1.295865 4.945316 6.474968 8.886214 2.534079 16 C 5.514126 4.082259 4.241673 12.926071 2.561824 17 C 5.450248 3.622416 4.528251 12.174266 2.550987 18 C 1.380529 6.095865 7.849373 6.880680 4.403909 19 C 6.839574 4.973076 4.701763 14.215999 3.854756 20 C 6.787360 4.591268 4.963087 13.524572 3.842113 21 C 6.099468 2.198836 1.322342 12.529196 3.526164 22 C 2.315453 6.489523 7.943128 7.780790 4.758725 23 C 7.361016 5.160168 5.023715 14.460703 4.321016 24 C 2.460085 6.871689 8.787636 5.405743 5.525200 25 C 6.531479 1.322061 1.355389 12.122365 4.072788 26 C 3.739925 8.065514 9.893864 4.848651 6.812964 27 C 2.839877 6.699569 8.796969 4.850145 5.587186 28 C 4.877683 8.957705 10.874939 3.525470 7.918359 29 C 4.224428 7.745901 9.884148 3.525982 6.887779 30 C 5.070195 8.814004 10.869781 2.613754 7.949829 31 C 6.474594 9.973646 12.055257 1.175323 9.280217 32 H 3.328344 4.934809 5.914243 10.957612 2.141108 33 H 3.031386 2.720214 4.205197 9.499878 2.159105 34 H 3.992594 3.302247 3.914648 11.078728 2.200490 35 H 2.747265 5.334867 7.092812 9.279922 2.808815 36 H 4.030162 5.490302 6.787628 11.034535 2.767875 37 H 3.214173 6.408727 7.849208 10.097963 3.494170 38 H 3.796008 2.055612 4.153932 9.750776 1.936674 39 H 5.212145 3.580214 4.910908 11.459205 2.723638 40 H 7.582579 5.776135 5.182581 15.066840 4.715460 41 H 7.523827 5.206715 5.608778 13.923490 4.717702 42 H 6.398459 3.226222 2.154564 13.085644 3.916069 43 H 3.358218 7.319416 8.669772 7.744029 5.769098 44 H 7.265284 2.101871 2.150597 12.370838 4.911107 45 H 4.093257 8.454233 10.123986 5.652277 7.097917 46 H 2.465720 5.938868 8.097997 5.669250 4.804167 47 H 5.843012 9.912711 11.767406 3.501613 8.899460 48 H 4.859486 7.897335 10.098847 3.501969 7.222629 11 12 13 14 15 11 C 0.000000 12 C 2.543492 0.000000 13 C 2.520963 2.530226 0.000000 14 C 1.530742 3.901675 3.061508 0.000000 15 C 1.507394 2.887626 3.860848 2.489340 0.000000 16 C 3.168106 3.064737 1.393497 3.845554 4.493146 17 C 3.547028 3.661527 1.395461 3.582244 4.887816 18 C 3.670673 4.420769 5.879358 4.268743 2.216334 19 C 4.441647 4.372769 2.449508 4.858884 5.828275 20 C 4.721542 4.816990 2.436657 4.642942 6.143713 21 C 4.798055 2.528260 3.430975 6.003427 5.392118 22 C 3.914210 4.501573 6.160202 4.777461 2.434860 23 C 5.056510 5.075004 2.789211 5.164827 6.511819 24 C 4.939011 5.567774 7.018306 5.309536 3.584898 25 C 5.598384 3.473282 4.011187 6.515487 6.179097 26 C 6.159436 6.710882 8.315174 6.569392 4.720783 27 C 5.221644 5.821680 7.023107 5.356379 4.125485 28 C 7.353749 7.850305 9.420072 7.642007 5.971467 29 C 6.585005 7.102733 8.297021 6.623309 5.511302 30 C 7.535540 8.020328 9.411458 7.664505 6.300669 31 C 8.919697 9.358582 10.720279 8.976453 7.721206 32 H 1.095123 2.808679 2.641759 2.159850 2.117425 33 H 2.859076 1.092782 3.454924 4.187118 2.640612 34 H 2.721519 1.089930 2.897723 4.204019 3.029884 35 H 2.159670 4.169141 3.513105 1.090447 2.735103 36 H 2.170106 4.239753 2.692584 1.092366 3.443191 37 H 2.162450 4.697508 4.010938 1.092030 2.723020 38 H 3.226782 2.447851 2.688956 3.763884 3.748364 39 H 3.731973 3.917236 2.133004 3.572688 4.906686 40 H 5.160404 5.044426 3.426020 5.651876 6.478907 41 H 5.602273 5.736665 3.423532 5.338272 6.998079 42 H 4.941650 2.861257 3.750747 6.230435 5.526261 43 H 4.949119 5.359133 7.156640 5.826459 3.494465 44 H 6.458059 4.456341 4.798759 7.242662 7.037174 45 H 6.335754 6.879795 8.581778 6.866664 4.840626 46 H 4.574890 5.214700 6.171814 4.610039 3.723727 47 H 8.291921 8.757579 10.407968 8.612649 6.867253 48 H 7.055881 7.541483 8.548580 6.961399 6.148709 16 17 18 19 20 16 C 0.000000 17 C 2.373092 0.000000 18 C 6.632639 6.767139 0.000000 19 C 1.383834 2.789407 7.990039 0.000000 20 C 2.755848 1.392027 8.106347 2.427811 0.000000 21 C 3.400194 4.187009 6.865535 4.127968 4.806879 22 C 6.649320 7.245666 1.368307 8.004781 8.519586 23 C 2.362504 2.386246 8.616362 1.386725 1.385422 24 C 7.908982 7.745226 1.475107 9.256412 9.116349 25 C 4.533166 4.157190 7.381131 5.130544 4.789907 26 C 9.123416 9.105549 2.508324 10.485187 10.472725 27 C 8.097121 7.515198 2.483863 9.393351 8.887445 28 C 10.319042 10.099434 3.779125 11.672242 11.478037 29 C 9.420379 8.686418 3.763370 10.698319 10.046075 30 C 10.451651 9.911997 4.266950 11.768668 11.284823 31 C 11.805933 11.137905 5.705364 13.107517 12.499402 32 H 2.765699 3.843232 4.315365 3.984592 4.807724 33 H 4.122893 4.471049 3.654641 5.449171 5.722758 34 H 2.942155 4.210775 4.674647 4.230415 5.210762 35 H 4.556593 3.776832 4.067252 5.573740 4.937372 36 H 3.388175 2.955267 5.334069 4.163319 3.801718 37 H 4.578344 4.587394 4.290699 5.535703 5.538838 38 H 3.964715 2.856891 4.913977 5.015586 4.170886 39 H 3.354532 1.083656 6.546451 3.873021 2.148848 40 H 2.153664 3.872017 8.654643 1.082655 3.413033 41 H 3.838869 2.167470 8.869667 3.400132 1.083191 42 H 3.332266 4.693836 7.090169 3.994717 5.204985 43 H 7.564494 8.280538 2.213343 8.911370 9.542817 44 H 5.407718 4.677120 8.122378 5.877521 5.193316 45 H 9.246864 9.497389 2.735741 10.612048 10.839478 46 H 7.328192 6.549970 2.671928 8.579383 7.911074 47 H 11.255201 11.132914 4.655772 12.617395 12.510272 48 H 9.759894 8.770444 4.633491 10.982087 10.095148 21 22 23 24 25 21 C 0.000000 22 C 6.832094 0.000000 23 C 4.757307 8.823960 0.000000 24 C 7.929612 2.537253 9.767583 0.000000 25 C 2.090772 7.697582 5.220066 8.158799 0.000000 26 C 9.009570 3.023659 11.071089 1.401141 9.319569 27 C 8.098860 3.767027 9.712888 1.400674 7.980710 28 C 10.085830 4.405670 12.173476 2.421828 10.193384 29 C 9.278880 4.948584 10.947562 2.421694 8.981090 30 C 10.206834 5.204379 12.117146 2.791989 10.038915 31 C 11.469367 6.618659 13.394453 4.230420 11.157866 32 H 4.770880 4.231476 4.836084 5.697003 5.925501 33 H 3.246737 3.812885 6.102543 4.686379 3.888077 34 H 2.643439 4.437890 5.189245 5.965602 4.134344 35 H 6.320212 4.867170 5.700028 4.857361 6.509418 36 H 5.985673 5.799184 4.306150 6.371989 6.460629 37 H 6.875934 4.680545 5.932000 5.329732 7.535607 38 H 3.771292 5.617986 5.061681 5.617964 3.252498 39 H 4.682711 7.215518 3.372763 7.353302 4.243026 40 H 4.579179 8.521221 2.162816 9.984923 5.828050 41 H 5.644447 9.387518 2.141176 9.781299 5.305571 42 H 1.081179 6.855718 4.881310 8.268548 3.151686 43 H 7.551068 1.079865 9.794185 2.942201 8.482699 44 H 3.134985 8.547467 5.754044 8.771441 1.080450 45 H 9.151680 2.727776 11.316343 2.161712 9.683421 46 H 7.457002 4.030250 8.801690 2.146148 7.223771 47 H 10.958485 5.069966 13.168317 3.406346 11.127834 48 H 9.610779 5.890910 11.099483 3.406473 9.088637 26 27 28 29 30 26 C 0.000000 27 C 2.416201 0.000000 28 C 1.385812 2.791102 0.000000 29 C 2.790260 1.386877 2.427759 0.000000 30 C 2.407523 2.408020 1.399989 1.398943 0.000000 31 C 3.722100 3.723227 2.455826 2.455827 1.438431 32 H 6.806868 6.149625 8.076313 7.528686 8.390823 33 H 5.783862 4.967876 6.883207 6.211341 7.066175 34 H 6.994379 6.435102 8.226849 7.755935 8.561577 35 H 6.180305 4.650877 7.119123 5.834259 6.970049 36 H 7.650684 6.340099 8.706402 7.575080 8.672610 37 H 6.464679 5.526556 7.556450 6.767340 7.687469 38 H 6.954464 5.263621 7.816544 6.352559 7.553944 39 H 8.743550 6.944189 9.629461 8.023448 9.309001 40 H 11.155516 10.228606 12.390984 11.560435 12.575700 41 H 11.162271 9.421959 12.093890 10.501587 11.793062 42 H 9.279147 8.598839 10.435184 9.833753 10.686296 43 H 2.916966 4.305070 4.248318 5.303557 5.278793 44 H 9.938546 8.449716 10.711403 9.341070 10.437280 45 H 1.084573 3.403675 2.134170 3.874709 3.386247 46 H 3.393902 1.083587 3.874604 2.149182 3.394934 47 H 2.149519 3.875185 1.084118 3.408318 2.156267 48 H 3.874445 2.150729 3.408212 1.084214 2.154822 31 32 33 34 35 31 C 0.000000 32 H 9.800311 0.000000 33 H 8.392108 3.331581 0.000000 34 H 9.940661 2.564463 1.782793 0.000000 35 H 8.218688 3.061709 4.263195 4.697243 0.000000 36 H 9.956836 2.504152 4.745597 4.523950 1.777709 37 H 8.999968 2.488966 4.907795 4.832390 1.774799 38 H 8.734502 4.038593 2.563261 3.505380 3.447102 39 H 10.466176 4.296502 4.512981 4.670609 3.443552 40 H 13.941059 4.520419 6.127617 4.696826 6.460658 41 H 12.943525 5.781529 6.577636 6.218423 5.488208 42 H 11.995631 4.679102 3.638116 2.535589 6.706020 43 H 6.621454 5.167924 4.627914 5.199567 5.929794 44 H 11.467998 6.865656 4.777450 5.186091 7.123690 45 H 4.587841 6.828798 5.987029 6.997046 6.638714 46 H 4.602103 5.587083 4.467083 5.936878 3.805578 47 H 2.673663 8.952904 7.777034 9.066268 8.135488 48 H 2.673175 8.064089 6.698882 8.297405 6.060318 36 37 38 39 40 36 H 0.000000 37 H 1.774224 0.000000 38 H 3.960154 4.799109 0.000000 39 H 3.086563 4.627127 2.395604 0.000000 40 H 4.984618 6.206247 5.990863 4.955611 0.000000 41 H 4.456859 6.227157 4.730942 2.502849 4.297049 42 H 6.207063 6.992341 4.582117 5.346858 4.208682 43 H 6.843897 5.658177 6.595847 8.270356 9.361571 44 H 7.146954 8.296673 3.770059 4.604973 6.603559 45 H 7.953990 6.668685 7.473895 9.247568 11.194521 46 H 5.519306 4.931267 4.345258 5.922340 9.466214 47 H 9.688692 8.464574 8.849949 10.689074 13.299051 48 H 7.827530 7.187681 6.446698 8.002216 11.900775 41 42 43 44 45 41 H 0.000000 42 H 6.128601 0.000000 43 H 10.429654 7.506245 0.000000 44 H 5.509680 4.167953 9.335797 0.000000 45 H 11.600673 9.299538 2.266811 10.381556 0.000000 46 H 8.399801 8.023680 4.774019 7.661665 4.294659 47 H 13.147167 11.261272 4.704705 11.656040 2.461977 48 H 10.446015 10.255911 6.323665 9.334461 4.958860 46 47 48 46 H 0.000000 47 H 4.958705 0.000000 48 H 2.485777 4.300619 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2892903 0.0617365 0.0598291 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3107.4293506972 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : TetraHydroFuran, Eps= 7.425700 Eps(inf)= 1.974025 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-44069.chk" B after Tr= 0.000428 0.000145 -0.000221 Rot= 1.000000 -0.000005 -0.000012 -0.000010 Ang= -0.00 deg. ExpMin= 1.17D-01 ExpMax= 2.19D+04 ExpMxC= 3.30D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 1009 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 1009 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= 41359107. Iteration 1 A*A^-1 deviation from unit magnitude is 4.00D-15 for 2111. Iteration 1 A*A^-1 deviation from orthogonality is 3.05D-15 for 3669 2943. Iteration 1 A^-1*A deviation from unit magnitude is 4.00D-15 for 2111. Iteration 1 A^-1*A deviation from orthogonality is 2.37D-15 for 3371 2811. Error on total polarization charges = 0.00946 SCF Done: E(RM062X) = -1794.87932470 A.U. after 10 cycles NFock= 10 Conv=0.84D-08 -V/T= 2.0070 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000038710 0.000000716 0.000002619 2 9 0.000002030 -0.000003091 -0.000000156 3 9 0.000002775 0.000001678 0.000001055 4 8 0.000004129 -0.000002120 0.000005003 5 7 0.000006719 0.000002325 0.000010709 6 7 0.000003340 0.000006570 -0.000011965 7 7 -0.000000120 -0.000001056 0.000000885 8 7 0.000000937 -0.000004053 0.000005999 9 7 -0.035992141 -0.010335486 0.016835944 10 6 0.000001187 0.000003482 -0.000005072 11 6 -0.000001190 -0.000002171 -0.000003988 12 6 -0.000001447 -0.000002253 -0.000001577 13 6 -0.000002618 0.000005074 0.000005250 14 6 0.000006603 -0.000002732 -0.000001678 15 6 0.000019307 0.000001228 -0.000018502 16 6 -0.000001816 0.000002028 0.000000035 17 6 0.000000922 -0.000003698 -0.000001586 18 6 0.000013566 0.000001505 -0.000043727 19 6 0.000000842 -0.000000356 0.000000356 20 6 0.000000620 0.000002464 0.000000244 21 6 -0.000005292 -0.000003250 0.000001650 22 6 -0.000012017 -0.000002520 0.000027433 23 6 -0.000002663 0.000000295 -0.000000209 24 6 -0.000100235 -0.000023378 0.000046856 25 6 0.000000255 -0.000000743 0.000004052 26 6 0.000168537 0.000017976 -0.000007624 27 6 0.000101790 0.000057792 -0.000114519 28 6 -0.000012398 -0.000137494 0.000418237 29 6 -0.000373759 0.000029328 -0.000246140 30 6 0.000899890 0.000257797 -0.000414884 31 6 0.035218681 0.010118448 -0.016475895 32 1 -0.000005179 0.000001600 -0.000005386 33 1 0.000000127 0.000001913 -0.000000473 34 1 0.000002257 -0.000003134 0.000002053 35 1 -0.000001929 0.000003027 -0.000003471 36 1 0.000000583 0.000001207 0.000000177 37 1 0.000001356 0.000001074 -0.000004609 38 1 -0.000004267 0.000002175 -0.000000981 39 1 -0.000000971 0.000003235 0.000000428 40 1 0.000000342 -0.000001375 -0.000000177 41 1 -0.000000303 0.000003138 0.000000755 42 1 0.000000867 -0.000001964 0.000004034 43 1 0.000001702 -0.000003644 0.000003320 44 1 -0.000000390 0.000000934 0.000005797 45 1 0.000019651 0.000002187 -0.000013126 46 1 0.000013120 0.000005940 -0.000010882 47 1 -0.000009526 -0.000000877 -0.000006780 48 1 -0.000002580 0.000000256 0.000010516 ------------------------------------------------------------------- Cartesian Forces: Max 0.035992141 RMS 0.004788164 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.041057918 RMS 0.002547138 Search for a local minimum. Step number 247 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 63 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Use linear search instead of GDIIS. Skip linear search -- no minimum in search direction. Steepest descent instead of Quadratic search. Steepest descent step scaled to max of 0.05000. Iteration 1 RMS(Cart)= 0.00313858 RMS(Int)= 0.00000014 Iteration 2 RMS(Cart)= 0.00000028 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29783 0.00002 0.00000 0.00002 0.00002 3.29786 R2 3.24216 -0.00004 0.00000 -0.00005 -0.00005 3.24212 R3 2.55464 0.00000 0.00000 0.00000 0.00000 2.55464 R4 2.53214 -0.00000 0.00000 -0.00000 -0.00000 2.53213 R5 2.65869 -0.00000 0.00000 -0.00000 -0.00000 2.65869 R6 1.83934 0.00000 0.00000 0.00000 0.00000 1.83934 R7 2.54914 0.00000 0.00000 0.00000 0.00000 2.54914 R8 2.74125 -0.00000 0.00000 -0.00001 -0.00001 2.74124 R9 2.53556 0.00000 0.00000 0.00000 0.00000 2.53557 R10 2.44883 -0.00002 0.00000 -0.00003 -0.00003 2.44880 R11 2.60882 -0.00002 0.00000 -0.00002 -0.00002 2.60880 R12 2.49833 -0.00000 0.00000 -0.00000 -0.00000 2.49833 R13 2.49886 -0.00000 0.00000 -0.00000 -0.00000 2.49886 R14 2.56131 0.00000 0.00000 0.00000 0.00000 2.56132 R15 2.22104 -0.04106 0.00000 -0.05000 -0.05000 2.17104 R16 2.93984 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2.62053 R35 2.04592 -0.00000 0.00000 -0.00000 -0.00000 2.04592 R36 2.61807 0.00000 0.00000 0.00000 0.00000 2.61807 R37 2.04693 -0.00000 0.00000 -0.00000 -0.00000 2.04693 R38 2.04313 0.00000 0.00000 0.00000 0.00000 2.04313 R39 2.04065 0.00000 0.00000 0.00001 0.00001 2.04066 R40 2.64777 0.00013 0.00000 0.00015 0.00015 2.64792 R41 2.64689 0.00012 0.00000 0.00015 0.00015 2.64704 R42 2.04175 -0.00000 0.00000 -0.00000 -0.00000 2.04175 R43 2.61880 -0.00016 0.00000 -0.00019 -0.00019 2.61862 R44 2.04955 -0.00001 0.00000 -0.00002 -0.00002 2.04953 R45 2.62082 -0.00015 0.00000 -0.00019 -0.00019 2.62063 R46 2.04768 -0.00001 0.00000 -0.00001 -0.00001 2.04768 R47 2.64560 0.00030 0.00000 0.00037 0.00037 2.64596 R48 2.04869 -0.00001 0.00000 -0.00001 -0.00001 2.04867 R49 2.64362 0.00031 0.00000 0.00038 0.00038 2.64400 R50 2.04887 -0.00001 0.00000 -0.00001 -0.00001 2.04885 R51 2.71824 -0.00088 0.00000 -0.00107 -0.00107 2.71717 A1 1.56069 0.00000 0.00000 0.00001 0.00001 1.56070 A2 1.87635 -0.00000 0.00000 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Maximum Force 0.041058 0.000002 NO RMS Force 0.002547 0.000001 NO Maximum Displacement 0.044419 0.000006 NO RMS Displacement 0.003139 0.000004 NO Predicted change in Energy=-1.965098D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.754731 -1.552620 2.612490 2 9 0 -3.554576 -0.921114 1.741667 3 9 0 -6.939537 -0.985393 -1.488161 4 8 0 -0.783893 0.305692 -1.223790 5 7 0 -2.200536 2.003630 0.785298 6 7 0 1.568622 -1.038877 0.238906 7 7 0 -1.991646 2.742764 -0.323624 8 7 0 -3.825898 3.466211 0.768575 9 7 0 8.685953 0.780223 -1.727398 10 6 0 -1.506095 -0.180308 -0.118509 11 6 0 -0.867571 -1.539603 0.287445 12 6 0 -1.385024 0.832523 1.045491 13 6 0 -2.976268 -0.397450 -0.489810 14 6 0 -0.780618 -2.489198 -0.910001 15 6 0 0.497763 -1.351913 0.898069 16 6 0 -3.934336 -0.762378 0.453993 17 6 0 -3.420937 -0.238920 -1.802992 18 6 0 2.667572 -0.933491 1.067779 19 6 0 -5.270018 -0.965977 0.154835 20 6 0 -4.752961 -0.434312 -2.156930 21 6 0 -3.303210 2.437633 1.414647 22 6 0 2.413363 -1.174271 2.390537 23 6 0 -5.652735 -0.794533 -1.166959 24 6 0 3.972263 -0.574435 0.480707 25 6 0 -2.990072 3.608664 -0.288867 26 6 0 5.155678 -0.658073 1.226331 27 6 0 4.032701 -0.140307 -0.849700 28 6 0 6.372458 -0.308026 0.663205 29 6 0 5.245208 0.210734 -1.423939 30 6 0 6.418618 0.128710 -0.666324 31 6 0 7.678883 0.490865 -1.256261 32 1 0 -1.520676 -1.972877 1.052313 33 1 0 -0.340152 1.141617 1.128420 34 1 0 -1.714776 0.405176 1.992373 35 1 0 -0.119547 -2.068445 -1.668306 36 1 0 -1.769467 -2.646807 -1.346578 37 1 0 -0.381967 -3.454717 -0.591600 38 1 0 -1.022149 1.242186 -1.340398 39 1 0 -2.695247 0.036323 -2.559248 40 1 0 -5.980197 -1.244858 0.922958 41 1 0 -5.095408 -0.312248 -3.177289 42 1 0 -3.671579 1.983222 2.323912 43 1 0 3.092082 -1.143399 3.229884 44 1 0 -3.111660 4.366662 -1.049149 45 1 0 5.132618 -1.010338 2.251835 46 1 0 3.115918 -0.080194 -1.424200 47 1 0 7.286462 -0.375814 1.242256 48 1 0 5.289462 0.548879 -2.453115 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.441538 0.000000 3 F 8.737211 4.679091 0.000000 4 O 4.531857 4.239773 6.295137 0.000000 5 N 4.971836 3.361874 6.046570 2.987692 0.000000 6 N 2.561299 5.340348 8.681843 3.079232 4.874623 7 N 5.883339 4.486890 6.303724 2.865011 1.348949 8 N 7.040657 4.502127 5.882550 4.817903 2.186601 9 N 9.337081 12.835869 15.726748 9.495093 11.239485 10 C 3.801701 2.864494 5.660955 1.406917 2.463473 11 C 2.835113 3.117256 6.350488 2.386618 3.818265 12 C 3.566923 2.875215 6.369995 2.405940 1.450604 13 C 4.987888 2.363927 4.129151 2.416535 2.827162 14 C 3.955050 4.145489 6.366159 2.812452 5.007566 15 C 1.745151 4.161574 7.819327 2.982043 4.307343 16 C 5.222158 1.351857 3.585099 3.725724 3.281254 17 C 6.217595 3.612182 3.610663 2.754284 3.635609 18 C 2.535431 6.258546 9.941432 4.324288 5.692534 19 C 6.533132 2.337261 2.342458 4.862413 4.317148 20 C 7.371068 4.107574 2.352033 4.143894 4.595121 21 C 5.815826 3.383979 5.776356 4.225338 1.341764 22 C 1.715655 6.008445 10.127029 5.047385 5.827856 23 C 7.477603 3.588649 1.339947 4.991928 4.853731 24 C 3.981690 7.639601 11.095617 5.128445 6.696465 25 C 7.005732 4.996061 6.175917 4.080555 2.086464 26 C 4.699999 8.729449 12.400397 6.496956 7.835372 27 C 4.972573 8.055533 11.023240 4.851643 6.791386 28 C 6.075162 10.004248 13.501720 7.426356 8.880028 29 C 6.290196 9.420103 12.243483 6.033170 7.970841 30 C 6.757005 10.313348 13.429705 7.226220 8.939371 31 C 8.190662 11.712039 14.694602 8.464864 10.200948 32 H 2.790742 2.391268 6.065740 3.303842 4.043033 33 H 3.264988 3.868262 7.410975 2.535462 2.078900 34 H 3.211849 2.281833 6.430080 3.349648 2.061080 35 H 4.399506 4.974305 6.907801 2.505090 5.189652 36 H 4.821103 3.962560 5.432308 3.115073 5.133934 37 H 3.895670 4.682812 7.064213 3.834304 5.915792 38 H 5.156895 4.537861 6.324510 0.973337 2.546954 39 H 6.416694 4.489210 4.495012 2.347186 3.911653 40 H 6.950431 2.580453 2.607901 5.832179 4.985726 41 H 8.323712 5.190473 2.589805 4.773591 5.426386 42 H 5.672537 2.964434 5.833021 4.872271 2.128783 43 H 2.451907 6.814856 11.086853 6.079330 6.625073 44 H 7.962065 5.995448 6.594685 4.684066 3.127181 45 H 4.426063 8.702619 12.638241 6.986917 8.062871 46 H 4.902867 7.431376 10.096320 3.923978 6.122817 47 H 6.776867 10.866226 14.498476 8.466195 9.791511 48 H 7.116210 9.898187 12.362587 6.201293 8.288769 6 7 8 9 10 6 N 0.000000 7 N 5.224247 0.000000 8 N 7.048207 2.254053 0.000000 9 N 7.604728 10.946839 13.038054 0.000000 10 C 3.212284 2.970216 4.411973 10.362866 0.000000 11 C 2.487593 4.469409 5.834497 10.035488 1.555697 12 C 3.588418 2.427239 3.601508 10.445872 1.547702 13 C 4.647416 3.295155 4.151299 11.786685 1.531804 14 C 2.990376 5.402209 6.896249 10.048544 2.546321 15 C 1.295850 4.945309 6.474963 8.859207 2.534075 16 C 5.514096 4.082249 4.241661 12.899992 2.561820 17 C 5.450227 3.622409 4.528239 12.149945 2.550988 18 C 1.380517 6.095832 7.849334 6.853521 4.403868 19 C 6.839545 4.973068 4.701749 14.190178 3.854751 20 C 6.787337 4.591261 4.963074 13.500519 3.842111 21 C 6.099446 2.198839 1.322340 12.504379 3.526160 22 C 2.315477 6.489525 7.943123 7.753891 4.758721 23 C 7.360989 5.160161 5.023701 14.435787 4.321012 24 C 2.460013 6.871606 8.787548 5.378635 5.525106 25 C 6.531453 1.322061 1.355390 12.099546 4.072777 26 C 3.739918 8.065500 9.893835 4.822453 6.812934 27 C 2.839750 6.699374 8.796782 4.823949 5.586994 28 C 4.877604 8.957645 10.874854 3.500218 7.918269 29 C 4.224200 7.745575 9.883837 3.500733 6.887464 30 C 5.070026 8.813812 10.869589 2.586727 7.949633 31 C 6.473865 9.972963 12.054569 1.148864 9.279481 32 H 3.328325 4.934804 5.914240 10.930766 2.141108 33 H 3.031371 2.720209 4.205193 9.474011 2.159106 34 H 3.992573 3.302245 3.914646 11.052264 2.200492 35 H 2.747251 5.334853 7.092803 9.255012 2.808816 36 H 4.030141 5.490289 6.787619 11.009331 2.767876 37 H 3.214160 6.408717 7.849203 10.072335 3.494172 38 H 3.795990 2.055599 4.153922 9.726790 1.936673 39 H 5.212130 3.580209 4.910898 11.435780 2.723641 40 H 7.582548 5.776127 5.182568 15.040656 4.715455 41 H 7.523807 5.206711 5.608765 13.900417 4.717702 42 H 6.398440 3.226225 2.154563 13.060204 3.916070 43 H 3.358244 7.319424 8.669775 7.717925 5.769099 44 H 7.265258 2.101871 2.150597 12.349342 4.911096 45 H 4.093258 8.454224 10.123960 5.627308 7.097886 46 H 2.465587 5.938651 8.097782 5.644248 4.803942 47 H 5.842949 9.912658 11.767331 3.480495 8.899379 48 H 4.859280 7.896987 10.098511 3.480853 7.222306 11 12 13 14 15 11 C 0.000000 12 C 2.543496 0.000000 13 C 2.520960 2.530225 0.000000 14 C 1.530742 3.901678 3.061511 0.000000 15 C 1.507391 2.887626 3.860841 2.489336 0.000000 16 C 3.168100 3.064730 1.393496 3.845559 4.493134 17 C 3.547024 3.661529 1.395461 3.582243 4.887811 18 C 3.670630 4.420728 5.879315 4.268706 2.216291 19 C 4.441640 4.372762 2.449506 4.858887 5.828262 20 C 4.721535 4.816988 2.436655 4.642941 6.143706 21 C 4.798055 2.528259 3.430969 6.003427 5.392116 22 C 3.914204 4.501567 6.160192 4.777458 2.434859 23 C 5.056502 5.074999 2.789209 5.164827 6.511808 24 C 4.938916 5.567677 7.018212 5.309451 3.584803 25 C 5.598374 3.473277 4.011174 6.515475 6.179089 26 C 6.159394 6.710839 8.315143 6.569365 4.720735 27 C 5.221475 5.821503 7.022912 5.356209 4.125345 28 C 7.353639 7.850193 9.419985 7.641924 5.971340 29 C 6.584724 7.102442 8.296695 6.623017 5.511064 30 C 7.535350 8.020131 9.411264 7.664322 6.300484 31 C 8.918952 9.357842 10.719552 8.975736 7.720457 32 H 1.095123 2.808686 2.641753 2.159850 2.117424 33 H 2.859082 1.092782 3.454924 4.187123 2.640617 34 H 2.721525 1.089930 2.897723 4.204026 3.029884 35 H 2.159671 4.169142 3.513108 1.090447 2.735100 36 H 2.170103 4.239756 2.692587 1.092365 3.443185 37 H 2.162451 4.697512 4.010940 1.092030 2.723017 38 H 3.226781 2.447850 2.688956 3.763882 3.748362 39 H 3.731970 3.917240 2.133005 3.572684 4.906685 40 H 5.160397 5.044418 3.426019 5.651880 6.478893 41 H 5.602266 5.736665 3.423530 5.338269 6.998072 42 H 4.941654 2.861259 3.750745 6.230441 5.526262 43 H 4.949119 5.359134 7.156635 5.826460 3.494471 44 H 6.458048 4.456335 4.798745 7.242647 7.037165 45 H 6.335710 6.879757 8.581741 6.866629 4.840582 46 H 4.574691 5.214490 6.171585 4.609848 3.723566 47 H 8.291823 8.757480 10.407888 8.612571 6.867144 48 H 7.055600 7.541185 8.548240 6.961106 6.148482 16 17 18 19 20 16 C 0.000000 17 C 2.373093 0.000000 18 C 6.632586 6.767104 0.000000 19 C 1.383833 2.789408 7.989984 0.000000 20 C 2.755848 1.392027 8.106308 2.427812 0.000000 21 C 3.400184 4.187004 6.865496 4.127956 4.806871 22 C 6.649296 7.245662 1.368315 8.004754 8.519577 23 C 2.362502 2.386245 8.616314 1.386725 1.385422 24 C 7.908877 7.745144 1.475057 9.256308 9.116265 25 C 4.533154 4.157178 7.381097 5.130533 4.789895 26 C 9.123362 9.105537 2.508320 10.485134 10.472710 27 C 8.096929 7.514999 2.483837 9.393157 8.887246 28 C 10.318925 10.099381 3.779031 11.672129 11.477982 29 C 9.420064 8.686078 3.763259 10.697998 10.045733 30 C 10.451450 9.911812 4.266818 11.768469 11.284640 31 C 11.805187 11.137213 5.704664 13.106777 12.498716 32 H 2.765691 3.843223 4.315319 3.984580 4.807712 33 H 4.122888 4.471051 3.654607 5.449165 5.722758 34 H 2.942149 4.210777 4.674599 4.230407 5.210760 35 H 4.556597 3.776834 4.067224 5.573744 4.937375 36 H 3.388183 2.955264 5.334030 4.163326 3.801716 37 H 4.578349 4.587391 4.290665 5.535705 5.538835 38 H 3.964713 2.856896 4.913952 5.015585 4.170890 39 H 3.354533 1.083656 6.546425 3.873022 2.148848 40 H 2.153663 3.872018 8.654585 1.082655 3.413034 41 H 3.838869 2.167469 8.869633 3.400133 1.083191 42 H 3.332260 4.693833 7.090128 3.994706 5.204978 43 H 7.564475 8.280539 2.213361 8.911347 9.542812 44 H 5.407706 4.677106 8.122347 5.877510 5.193302 45 H 9.246803 9.497369 2.735754 10.611984 10.839451 46 H 7.327965 6.549745 2.671907 8.579154 7.910851 47 H 11.255091 11.132864 4.655705 12.617288 12.510219 48 H 9.759566 8.770083 4.633404 10.981749 10.094784 21 22 23 24 25 21 C 0.000000 22 C 6.832087 0.000000 23 C 4.757296 8.823940 0.000000 24 C 7.929521 2.537207 9.767488 0.000000 25 C 2.090772 7.697583 5.220054 8.158717 0.000000 26 C 9.009531 3.023596 11.071055 1.401221 9.319555 27 C 8.098681 3.767025 9.712690 1.400752 7.980518 28 C 10.085726 4.405507 12.173392 2.421822 10.193325 29 C 9.278583 4.948517 10.947227 2.421686 8.980766 30 C 10.206641 5.204251 12.116955 2.791908 10.038726 31 C 11.468654 6.617969 13.393740 4.229771 11.157200 32 H 4.770882 4.231462 4.836070 5.696907 5.925495 33 H 3.246736 3.812889 6.102539 4.686287 3.888071 34 H 2.643440 4.437873 5.189239 5.965499 4.134341 35 H 6.320210 4.867175 5.700032 4.857287 6.509403 36 H 5.985672 5.799177 4.306153 6.371903 6.460615 37 H 6.875935 4.680539 5.931999 5.329651 7.535596 38 H 3.771287 5.617996 5.061683 5.617890 3.252485 39 H 4.682709 7.215525 3.372763 7.353233 4.243015 40 H 4.579166 8.521187 2.162817 9.984814 5.828040 41 H 5.644440 9.387513 2.141177 9.781223 5.305560 42 H 1.081179 6.855707 4.881299 8.268454 3.151686 43 H 7.551068 1.079868 9.794170 2.942177 8.482706 44 H 3.134985 8.547470 5.754031 8.771366 1.080450 45 H 9.151644 2.727721 11.316296 2.161788 9.683411 46 H 7.456790 4.030237 8.801462 2.146223 7.223557 47 H 10.958392 5.069830 13.168237 3.406365 11.127782 48 H 9.610463 5.890854 11.099128 3.406489 9.088286 26 27 28 29 30 26 C 0.000000 27 C 2.416416 0.000000 28 C 1.385712 2.791322 0.000000 29 C 2.790479 1.386778 2.428163 0.000000 30 C 2.407527 2.408028 1.400184 1.399143 0.000000 31 C 3.721543 3.722675 2.455468 2.455476 1.437863 32 H 6.806812 6.149469 8.076181 7.528424 8.390636 33 H 5.783824 4.967709 6.883098 6.211065 7.065980 34 H 6.994316 6.434938 8.226707 7.755668 8.561379 35 H 6.180297 4.650699 7.119070 5.833950 6.969869 36 H 7.650657 6.339920 8.706324 7.574774 8.672427 37 H 6.464643 5.526412 7.556353 6.767084 7.687294 38 H 6.954468 5.263419 7.816508 6.352216 7.553756 39 H 8.743558 6.943992 9.629437 8.023102 9.308826 40 H 11.155451 10.228416 12.390853 11.560122 12.575498 41 H 11.162268 9.421762 12.093857 10.501243 11.792887 42 H 9.279094 8.598670 10.435059 9.833473 10.686104 43 H 2.916881 4.305109 4.248124 5.303555 5.278687 44 H 9.938543 8.449523 10.711366 9.340742 10.437097 45 H 1.084565 3.403864 2.134055 3.874921 3.386278 46 H 3.394094 1.083584 3.874819 2.149073 3.394973 47 H 2.149456 3.875397 1.084111 3.408717 2.156472 48 H 3.874656 2.150667 3.408610 1.084207 2.155031 31 32 33 34 35 31 C 0.000000 32 H 9.799562 0.000000 33 H 8.391371 3.331592 0.000000 34 H 9.939910 2.564473 1.782794 0.000000 35 H 8.217990 3.061709 4.263197 4.697247 0.000000 36 H 9.956127 2.504148 4.745599 4.523956 1.777708 37 H 8.999261 2.488967 4.907801 4.832398 1.774799 38 H 8.733815 4.038592 2.563258 3.505379 3.447099 39 H 10.465512 4.296496 4.512986 4.670614 3.443552 40 H 13.940309 4.520407 6.127609 4.696816 6.460663 41 H 12.942869 5.781516 6.577637 6.218422 5.488210 42 H 11.994906 4.679109 3.638118 2.535592 6.706023 43 H 6.620805 5.167918 4.627924 5.199558 5.929801 44 H 11.467367 6.865648 4.777444 5.186088 7.123671 45 H 4.587354 6.828737 5.987002 6.996986 6.638700 46 H 4.601626 5.586893 4.466891 5.936680 3.805387 47 H 2.673521 8.952785 7.776940 9.066141 8.135437 48 H 2.673042 8.063825 6.698604 8.297131 6.060008 36 37 38 39 40 36 H 0.000000 37 H 1.774223 0.000000 38 H 3.960150 4.799107 0.000000 39 H 3.086555 4.627122 2.395612 0.000000 40 H 4.984626 6.206251 5.990860 4.955612 0.000000 41 H 4.456854 6.227152 4.730948 2.502849 4.297050 42 H 6.207068 6.992348 4.582115 5.346858 4.208669 43 H 6.843894 5.658175 6.595861 8.270367 9.361541 44 H 7.146935 8.296658 3.770044 4.604958 6.603549 45 H 7.953954 6.668640 7.473899 9.247566 11.194444 46 H 5.519105 4.931108 4.345033 5.922124 9.465987 47 H 9.688618 8.464483 8.849917 10.689050 13.298926 48 H 7.827217 7.187429 6.446337 8.001847 11.900445 41 42 43 44 45 41 H 0.000000 42 H 6.128595 0.000000 43 H 10.429653 7.506241 0.000000 44 H 5.509667 4.167953 9.335808 0.000000 45 H 11.600656 9.299488 2.266731 10.381558 0.000000 46 H 8.399586 8.023475 4.774041 7.661457 4.294820 47 H 13.147133 11.261158 4.704537 11.656009 2.461892 48 H 10.445645 10.255613 6.323667 9.334101 4.959064 46 47 48 46 H 0.000000 47 H 4.958912 0.000000 48 H 2.485698 4.301027 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2894366 0.0617839 0.0598767 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3108.3068473256 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : TetraHydroFuran, Eps= 7.425700 Eps(inf)= 1.974025 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-44069.chk" B after Tr= -0.000428 -0.000143 0.000224 Rot= 1.000000 0.000005 0.000012 0.000010 Ang= 0.00 deg. ExpMin= 1.17D-01 ExpMax= 2.19D+04 ExpMxC= 3.30D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 1009 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 1009 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= 41314563. Iteration 1 A*A^-1 deviation from unit magnitude is 3.44D-15 for 2944. Iteration 1 A*A^-1 deviation from orthogonality is 2.60D-15 for 1362 250. Iteration 1 A^-1*A deviation from unit magnitude is 3.44D-15 for 2944. Iteration 1 A^-1*A deviation from orthogonality is 1.99D-15 for 1344 232. Error on total polarization charges = 0.00945 SCF Done: E(RM062X) = -1794.87981443 A.U. after 10 cycles NFock= 10 Conv=0.79D-08 -V/T= 2.0070 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000019666 -0.000012719 -0.000005892 2 9 -0.000000240 -0.000002903 -0.000000624 3 9 -0.000001924 0.000001097 -0.000000196 4 8 0.000000750 0.000003625 0.000000083 5 7 0.000004182 0.000005179 0.000009529 6 7 -0.000001483 -0.000004314 0.000004225 7 7 -0.000002168 -0.000000596 0.000003812 8 7 -0.000001283 -0.000000158 0.000003743 9 7 0.020416631 0.005868741 -0.009553400 10 6 0.000002758 -0.000003460 -0.000002975 11 6 0.000002539 -0.000001468 -0.000001610 12 6 0.000001881 -0.000005927 -0.000000335 13 6 -0.000001678 0.000008435 0.000003541 14 6 0.000001805 0.000000760 -0.000001100 15 6 -0.000012904 -0.000008720 0.000015779 16 6 0.000000235 0.000001886 0.000000645 17 6 0.000000604 -0.000003788 -0.000000081 18 6 -0.000006035 -0.000008497 0.000021930 19 6 -0.000000364 -0.000000568 -0.000000205 20 6 -0.000000937 0.000001862 0.000000606 21 6 -0.000001211 -0.000005461 0.000000091 22 6 0.000004655 0.000011170 -0.000015935 23 6 0.000001362 0.000000895 0.000000380 24 6 0.000056470 0.000016473 -0.000028105 25 6 -0.000001168 -0.000000091 0.000004792 26 6 -0.000093588 -0.000022957 -0.000001522 27 6 -0.000059698 -0.000018242 0.000067786 28 6 0.000007052 0.000078997 -0.000239172 29 6 0.000211597 -0.000013576 0.000138517 30 6 -0.000510709 -0.000144679 0.000234021 31 6 -0.019978861 -0.005738285 0.009347003 32 1 -0.000006536 0.000001443 -0.000005883 33 1 -0.000000466 -0.000000508 -0.000000347 34 1 0.000003845 -0.000003384 0.000001242 35 1 -0.000001439 0.000002675 -0.000002796 36 1 -0.000000873 -0.000000614 -0.000002574 37 1 0.000001841 0.000001219 -0.000003848 38 1 -0.000003399 -0.000000763 -0.000000618 39 1 -0.000000306 0.000003369 0.000000973 40 1 0.000000170 -0.000001423 -0.000000246 41 1 -0.000000649 0.000003069 0.000000579 42 1 0.000001208 -0.000002151 0.000003786 43 1 0.000000045 -0.000001964 -0.000004687 44 1 -0.000000526 0.000001076 0.000005827 45 1 -0.000010235 -0.000007717 0.000003344 46 1 -0.000007804 -0.000001121 0.000005026 47 1 0.000005869 -0.000001137 0.000001124 48 1 0.000000648 0.000005220 -0.000006234 ------------------------------------------------------------------- Cartesian Forces: Max 0.020416631 RMS 0.002716318 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.023292094 RMS 0.001444988 Search for a local minimum. Step number 248 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 63 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Use linear search instead of GDIIS. Skip linear search -- no minimum in search direction. Steepest descent instead of Quadratic search. Steepest descent step scaled to max of 0.05000. Iteration 1 RMS(Cart)= 0.00313745 RMS(Int)= 0.00000013 Iteration 2 RMS(Cart)= 0.00000036 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29786 -0.00001 0.00000 -0.00002 -0.00002 3.29783 R2 3.24212 0.00002 0.00000 0.00005 0.00005 3.24216 R3 2.55464 -0.00000 0.00000 -0.00000 -0.00000 2.55464 R4 2.53213 0.00000 0.00000 0.00000 0.00000 2.53214 R5 2.65869 0.00000 0.00000 0.00000 0.00000 2.65869 R6 1.83934 -0.00000 0.00000 -0.00000 -0.00000 1.83934 R7 2.54914 -0.00000 0.00000 -0.00000 -0.00000 2.54914 R8 2.74124 0.00000 0.00000 0.00001 0.00001 2.74125 R9 2.53557 -0.00000 0.00000 -0.00000 -0.00000 2.53556 R10 2.44880 0.00001 0.00000 0.00003 0.00003 2.44883 R11 2.60880 0.00001 0.00000 0.00002 0.00002 2.60882 R12 2.49833 0.00000 0.00000 0.00000 0.00000 2.49833 R13 2.49886 0.00000 0.00000 0.00000 0.00000 2.49886 R14 2.56132 -0.00000 0.00000 -0.00000 -0.00000 2.56131 R15 2.17104 0.02329 0.00000 0.05000 0.05000 2.22104 R16 2.93984 0.00000 0.00000 0.00000 0.00000 2.93984 R17 2.92473 -0.00000 0.00000 -0.00000 -0.00000 2.92473 R18 2.89469 0.00000 0.00000 0.00000 0.00000 2.89469 R19 2.89268 -0.00000 0.00000 -0.00000 -0.00000 2.89268 R20 2.84856 0.00000 0.00000 0.00001 0.00001 2.84856 R21 2.06948 0.00000 0.00000 0.00000 0.00000 2.06948 R22 2.06506 -0.00000 0.00000 -0.00000 -0.00000 2.06506 R23 2.05967 -0.00000 0.00000 -0.00000 -0.00000 2.05967 R24 2.63333 0.00000 0.00000 0.00000 0.00000 2.63333 R25 2.63704 -0.00000 0.00000 -0.00000 -0.00000 2.63704 R26 2.06065 -0.00000 0.00000 -0.00000 -0.00000 2.06065 R27 2.06427 0.00000 0.00000 0.00000 0.00000 2.06427 R28 2.06364 0.00000 0.00000 0.00000 0.00000 2.06364 R29 2.61507 0.00000 0.00000 0.00000 0.00000 2.61507 R30 2.63055 0.00000 0.00000 0.00000 0.00000 2.63055 R31 2.04781 0.00000 0.00000 0.00000 0.00000 2.04781 R32 2.58574 -0.00001 0.00000 -0.00002 -0.00002 2.58572 R33 2.78745 0.00004 0.00000 0.00009 0.00009 2.78755 R34 2.62053 -0.00000 0.00000 -0.00000 -0.00000 2.62053 R35 2.04592 0.00000 0.00000 0.00000 0.00000 2.04592 R36 2.61807 -0.00000 0.00000 -0.00000 -0.00000 2.61807 R37 2.04693 0.00000 0.00000 0.00000 0.00000 2.04693 R38 2.04313 -0.00000 0.00000 -0.00000 -0.00000 2.04313 R39 2.04066 -0.00000 0.00000 -0.00001 -0.00001 2.04065 R40 2.64792 -0.00007 0.00000 -0.00015 -0.00015 2.64777 R41 2.64704 -0.00007 0.00000 -0.00015 -0.00015 2.64689 R42 2.04175 0.00000 0.00000 0.00000 0.00000 2.04175 R43 2.61862 0.00009 0.00000 0.00019 0.00019 2.61881 R44 2.04953 0.00001 0.00000 0.00002 0.00002 2.04955 R45 2.62063 0.00009 0.00000 0.00019 0.00019 2.62082 R46 2.04768 0.00000 0.00000 0.00001 0.00001 2.04768 R47 2.64596 -0.00017 0.00000 -0.00037 -0.00037 2.64560 R48 2.04867 0.00001 0.00000 0.00001 0.00001 2.04869 R49 2.64400 -0.00018 0.00000 -0.00038 -0.00038 2.64362 R50 2.04885 0.00001 0.00000 0.00001 0.00001 2.04887 R51 2.71717 0.00050 0.00000 0.00107 0.00107 2.71824 A1 1.56070 -0.00000 0.00000 -0.00001 -0.00001 1.56069 A2 1.87635 -0.00000 0.00000 -0.00000 -0.00000 1.87635 A3 2.09758 0.00000 0.00000 0.00000 0.00000 2.09758 A4 1.91305 -0.00000 0.00000 -0.00000 -0.00000 1.91305 A5 2.26401 -0.00000 0.00000 -0.00000 -0.00000 2.26401 A6 1.95073 0.00001 0.00000 0.00003 0.00003 1.95076 A7 1.79294 0.00000 0.00000 0.00000 0.00000 1.79294 A8 1.79177 -0.00000 0.00000 -0.00000 -0.00000 1.79177 A9 1.87144 0.00000 0.00000 0.00000 0.00000 1.87145 A10 1.90141 0.00000 0.00000 0.00000 0.00000 1.90142 A11 1.92966 -0.00000 0.00000 -0.00000 -0.00000 1.92966 A12 1.92136 -0.00000 0.00000 -0.00000 -0.00000 1.92136 A13 1.91062 0.00000 0.00000 0.00000 0.00000 1.91062 A14 1.92852 0.00000 0.00000 0.00000 0.00000 1.92853 A15 1.94037 -0.00000 0.00000 -0.00000 -0.00000 1.94037 A16 1.94838 0.00000 0.00000 0.00000 0.00000 1.94838 A17 1.85789 -0.00000 0.00000 -0.00000 -0.00000 1.85789 A18 1.92056 0.00000 0.00000 0.00000 0.00000 1.92056 A19 1.91219 -0.00000 0.00000 -0.00000 -0.00000 1.91219 A20 1.88232 -0.00000 0.00000 -0.00000 -0.00000 1.88232 A21 1.92777 0.00000 0.00000 0.00000 0.00000 1.92777 A22 1.89948 0.00000 0.00000 0.00000 0.00000 1.89948 A23 1.87788 -0.00000 0.00000 -0.00000 -0.00000 1.87788 A24 1.89333 -0.00000 0.00000 -0.00000 -0.00000 1.89333 A25 1.95317 -0.00000 0.00000 -0.00000 -0.00000 1.95317 A26 1.91161 -0.00000 0.00000 -0.00000 -0.00000 1.91161 A27 2.13272 0.00000 0.00000 0.00000 0.00000 2.13273 A28 2.11511 -0.00000 0.00000 -0.00000 -0.00000 2.11511 A29 2.03535 -0.00000 0.00000 -0.00000 -0.00000 2.03535 A30 1.91672 -0.00000 0.00000 -0.00000 -0.00000 1.91672 A31 1.92914 0.00000 0.00000 0.00000 0.00000 1.92914 A32 1.91892 -0.00000 0.00000 -0.00000 -0.00000 1.91892 A33 1.90343 -0.00000 0.00000 -0.00000 -0.00000 1.90343 A34 1.89927 0.00000 0.00000 0.00000 0.00000 1.89927 A35 1.89592 -0.00000 0.00000 -0.00000 -0.00000 1.89592 A36 1.98867 -0.00000 0.00000 -0.00001 -0.00001 1.98866 A37 2.11414 -0.00000 0.00000 -0.00000 -0.00000 2.11414 A38 2.18037 0.00000 0.00000 0.00001 0.00001 2.18038 A39 2.07458 0.00000 0.00000 0.00000 0.00000 2.07459 A40 2.04855 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2.10991 A59 2.25182 -0.00001 0.00000 -0.00002 -0.00002 2.25181 A60 2.06681 0.00000 0.00000 0.00000 0.00000 2.06681 A61 2.08225 0.00000 0.00000 0.00000 0.00000 2.08225 A62 2.13413 -0.00000 0.00000 -0.00000 -0.00000 2.13413 A63 2.11847 0.00002 0.00000 0.00004 0.00004 2.11851 A64 2.08474 0.00003 0.00000 0.00007 0.00007 2.08481 A65 2.07997 -0.00005 0.00000 -0.00011 -0.00011 2.07987 A66 2.00136 -0.00000 0.00000 -0.00000 -0.00000 2.00136 A67 2.12466 0.00000 0.00000 0.00000 0.00000 2.12466 A68 2.15715 -0.00000 0.00000 -0.00000 -0.00000 2.15715 A69 2.10630 -0.00001 0.00000 -0.00001 -0.00001 2.10629 A70 2.09969 -0.00001 0.00000 -0.00002 -0.00002 2.09967 A71 2.07712 0.00001 0.00000 0.00003 0.00003 2.07715 A72 2.10536 -0.00001 0.00000 -0.00001 -0.00001 2.10534 A73 2.07630 -0.00001 0.00000 -0.00001 -0.00001 2.07629 A74 2.10152 0.00001 0.00000 0.00003 0.00003 2.10155 A75 2.08704 0.00005 0.00000 0.00011 0.00011 2.08715 A76 2.10303 -0.00003 0.00000 -0.00005 -0.00005 2.10297 A77 2.09310 -0.00003 0.00000 -0.00006 -0.00006 2.09305 A78 2.08773 0.00005 0.00000 0.00011 0.00011 2.08784 A79 2.10331 -0.00003 0.00000 -0.00005 -0.00005 2.10325 A80 2.09215 -0.00003 0.00000 -0.00006 -0.00006 2.09209 A81 2.09995 -0.00004 0.00000 -0.00009 -0.00009 2.09986 A82 2.09098 0.00002 0.00000 0.00005 0.00005 2.09103 A83 2.09225 0.00002 0.00000 0.00004 0.00004 2.09230 A84 3.14138 0.00000 0.00000 0.00000 0.00000 3.14138 A85 3.14154 0.00000 0.00000 0.00000 0.00000 3.14154 D1 0.00632 0.00000 0.00000 0.00000 0.00000 0.00633 D2 -3.13700 0.00000 0.00000 0.00000 0.00000 -3.13700 D3 -0.00627 -0.00000 0.00000 -0.00000 -0.00000 -0.00627 D4 3.12698 -0.00000 0.00000 -0.00000 -0.00000 3.12697 D5 -2.89490 -0.00000 0.00000 -0.00000 -0.00000 -2.89490 D6 -0.81596 -0.00000 0.00000 -0.00001 -0.00001 -0.81596 D7 1.30653 -0.00000 0.00000 -0.00001 -0.00001 1.30652 D8 3.02903 -0.00000 0.00000 -0.00000 -0.00000 3.02902 D9 0.01432 0.00000 0.00000 0.00000 0.00000 0.01432 D10 -1.02092 0.00000 0.00000 0.00000 0.00000 -1.02092 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D121 0.00269 0.00000 0.00000 0.00000 0.00000 0.00269 D122 3.14122 -0.00000 0.00000 -0.00000 -0.00000 3.14122 D123 -3.14048 0.00000 0.00000 0.00000 0.00000 -3.14048 D124 -0.00195 -0.00000 0.00000 -0.00000 -0.00000 -0.00195 Item Value Threshold Converged? Maximum Force 0.023292 0.000002 NO RMS Force 0.001445 0.000001 NO Maximum Displacement 0.044400 0.000006 NO RMS Displacement 0.003137 0.000004 NO Predicted change in Energy=-7.323390D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.753937 -1.552811 2.612783 2 9 0 -3.555284 -0.921072 1.741694 3 9 0 -6.940045 -0.985230 -1.488349 4 8 0 -0.784352 0.305547 -1.223618 5 7 0 -2.201025 2.003582 0.785377 6 7 0 1.568030 -1.039105 0.239267 7 7 0 -1.992045 2.742696 -0.323540 8 7 0 -3.826320 3.466240 0.768556 9 7 0 8.709449 0.786506 -1.737628 10 6 0 -1.506641 -0.180404 -0.118371 11 6 0 -0.868210 -1.539725 0.287642 12 6 0 -1.385583 0.832434 1.045625 13 6 0 -2.976804 -0.397476 -0.489756 14 6 0 -0.781226 -2.489337 -0.909789 15 6 0 0.497095 -1.352096 0.898358 16 6 0 -3.934952 -0.762338 0.453993 17 6 0 -3.421383 -0.238947 -1.802969 18 6 0 2.666953 -0.933760 1.068200 19 6 0 -5.270626 -0.965872 0.154753 20 6 0 -4.753396 -0.434275 -2.156988 21 6 0 -3.303711 2.437643 1.414664 22 6 0 2.412622 -1.174529 2.390928 23 6 0 -5.653251 -0.794432 -1.167068 24 6 0 3.971748 -0.574752 0.481203 25 6 0 -2.990432 3.608643 -0.288844 26 6 0 5.155071 -0.658448 1.226814 27 6 0 4.032389 -0.140611 -0.849110 28 6 0 6.371960 -0.308413 0.663670 29 6 0 5.245093 0.210377 -1.423204 30 6 0 6.418304 0.128297 -0.665655 31 6 0 7.679133 0.490535 -1.255721 32 1 0 -1.521387 -1.972958 1.052471 33 1 0 -0.340701 1.141475 1.128605 34 1 0 -1.715407 0.405112 1.992493 35 1 0 -0.120085 -2.068623 -1.668055 36 1 0 -1.770054 -2.646904 -1.346430 37 1 0 -0.382641 -3.454871 -0.591351 38 1 0 -1.022559 1.242049 -1.340253 39 1 0 -2.695630 0.036245 -2.559184 40 1 0 -5.980869 -1.244702 0.922835 41 1 0 -5.095772 -0.312212 -3.177371 42 1 0 -3.672148 1.983257 2.323914 43 1 0 3.091282 -1.143685 3.230319 44 1 0 -3.111945 4.366639 -1.049140 45 1 0 5.131950 -1.010736 2.252317 46 1 0 3.115675 -0.080416 -1.423718 47 1 0 7.285928 -0.376265 1.242782 48 1 0 5.289464 0.548547 -2.452374 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.441540 0.000000 3 F 8.737207 4.679092 0.000000 4 O 4.531865 4.239780 6.295137 0.000000 5 N 4.971834 3.361869 6.046581 2.987699 0.000000 6 N 2.561293 5.340371 8.681872 3.079256 4.874623 7 N 5.883349 4.486882 6.303723 2.865023 1.348948 8 N 7.040653 4.502107 5.882558 4.817915 2.186604 9 N 9.364222 12.862550 15.751440 9.519863 11.264336 10 C 3.801699 2.864502 5.660960 1.406919 2.463477 11 C 2.835103 3.117269 6.350495 2.386622 3.818266 12 C 3.566921 2.875221 6.370006 2.405941 1.450607 13 C 4.987882 2.363929 4.129156 2.416534 2.827167 14 C 3.955037 4.145505 6.366170 2.812450 5.007568 15 C 1.745138 4.161583 7.819336 2.982058 4.307341 16 C 5.222154 1.351857 3.585103 3.725726 3.281254 17 C 6.217588 3.612181 3.610666 2.754279 3.635622 18 C 2.535467 6.258593 9.941479 4.324328 5.692554 19 C 6.533128 2.337260 2.342460 4.862414 4.317151 20 C 7.371062 4.107573 2.352034 4.143890 4.595134 21 C 5.815816 3.383963 5.776372 4.225344 1.341763 22 C 1.715679 6.008465 10.127044 5.047396 5.827857 23 C 7.477598 3.588649 1.339949 4.991927 4.853740 24 C 3.981776 7.639698 11.095713 5.128531 6.696525 25 C 7.005737 4.996045 6.175915 4.080568 2.086465 26 C 4.700083 8.729511 12.400433 6.496972 7.835395 27 C 4.972651 8.055692 11.023444 4.851836 6.791506 28 C 6.075340 10.004383 13.501806 7.426413 8.880102 29 C 6.290350 9.420372 12.243828 6.033499 7.971078 30 C 6.757170 10.313534 13.429902 7.226410 8.939520 31 C 8.191394 11.712782 14.695318 8.465568 10.201613 32 H 2.790734 2.391282 6.065742 3.303844 4.043033 33 H 3.264995 3.868272 7.410983 2.535460 2.078903 34 H 3.211835 2.281845 6.430098 3.349649 2.061082 35 H 4.399494 4.974319 6.907813 2.505086 5.189652 36 H 4.821093 3.962581 5.432321 3.115069 5.133942 37 H 3.895653 4.682830 7.064225 3.834303 5.915793 38 H 5.156905 4.537862 6.324504 0.973335 2.546963 39 H 6.416686 4.489210 4.495015 2.347178 3.911667 40 H 6.950429 2.580451 2.607902 5.832180 4.985726 41 H 8.323704 5.190473 2.589806 4.773585 5.426401 42 H 5.672517 2.964417 5.833046 4.872274 2.128782 43 H 2.451922 6.814867 11.086860 6.079340 6.625069 44 H 7.962073 5.995431 6.594677 4.684080 3.127182 45 H 4.426148 8.702691 12.638288 6.986942 8.062912 46 H 4.902968 7.431570 10.096553 3.924184 6.122944 47 H 6.777026 10.866353 14.498560 8.466252 9.791586 48 H 7.116357 9.898462 12.362957 6.201623 8.289004 6 7 8 9 10 6 N 0.000000 7 N 5.224261 0.000000 8 N 7.048211 2.254053 0.000000 9 N 7.631569 10.970337 13.061678 0.000000 10 C 3.212300 2.970222 4.411978 10.388715 0.000000 11 C 2.487614 4.469416 5.834498 10.062039 1.555698 12 C 3.588412 2.427243 3.601513 10.471785 1.547702 13 C 4.647437 3.295156 4.151303 11.812176 1.531805 14 C 2.990402 5.402216 6.896255 10.074194 2.546320 15 C 1.295865 4.945319 6.474961 8.886215 2.534079 16 C 5.514119 4.082243 4.241653 12.926059 2.561824 17 C 5.450249 3.622418 4.528258 12.174273 2.550987 18 C 1.380529 6.095862 7.849355 6.880679 4.403905 19 C 6.839570 4.973061 4.701743 14.215993 3.854756 20 C 6.787361 4.591267 4.963093 13.524584 3.842113 21 C 6.099442 2.198836 1.322342 12.529135 3.526163 22 C 2.315453 6.489536 7.943124 7.780788 4.758727 23 C 7.361015 5.160159 5.023708 14.460708 4.321016 24 C 2.460085 6.871673 8.787607 5.405743 5.525191 25 C 6.531465 1.322061 1.355390 12.122321 4.072784 26 C 3.739922 8.065522 9.893858 4.848651 6.812962 27 C 2.839881 6.699514 8.796904 4.850145 5.587165 28 C 4.877682 8.957702 10.874922 3.525469 7.918354 29 C 4.224430 7.745842 9.884078 3.525982 6.887758 30 C 5.070195 8.813972 10.869735 2.613754 7.949816 31 C 6.474595 9.973609 12.055205 1.175323 9.280203 32 H 3.328345 4.934807 5.914236 10.957615 2.141107 33 H 3.031354 2.720215 4.205200 9.499816 2.159104 34 H 3.992559 3.302247 3.914649 11.078668 2.200490 35 H 2.747274 5.334861 7.092810 9.279940 2.808813 36 H 4.030168 5.490298 6.787630 11.034552 2.767877 37 H 3.214182 6.408724 7.849206 10.097987 3.494170 38 H 3.796010 2.055614 4.153935 9.750764 1.936673 39 H 5.212149 3.580225 4.910924 11.459218 2.723638 40 H 7.582573 5.776116 5.182553 15.066829 4.715460 41 H 7.523831 5.206720 5.608791 13.923511 4.717702 42 H 6.398428 3.226222 2.154564 13.085575 3.916069 43 H 3.358218 7.319432 8.669769 7.744026 5.769102 44 H 7.265275 2.101871 2.150597 12.370802 4.911103 45 H 4.093252 8.454265 10.124004 5.652278 7.097923 46 H 2.465727 5.938784 8.097909 5.669250 4.804137 47 H 5.843010 9.912722 11.767403 3.501613 8.899459 48 H 4.859490 7.897252 10.098754 3.501969 7.222602 11 12 13 14 15 11 C 0.000000 12 C 2.543492 0.000000 13 C 2.520962 2.530228 0.000000 14 C 1.530742 3.901673 3.061515 0.000000 15 C 1.507394 2.887618 3.860846 2.489340 0.000000 16 C 3.168108 3.064736 1.393497 3.845571 4.493140 17 C 3.547023 3.661533 1.395461 3.582242 4.887815 18 C 3.670673 4.420747 5.879355 4.268746 2.216334 19 C 4.441648 4.372770 2.449508 4.858900 5.828269 20 C 4.721536 4.816995 2.436657 4.642943 6.143711 21 C 4.798051 2.528260 3.430974 6.003428 5.392107 22 C 3.914210 4.501567 6.160200 4.777460 2.434859 23 C 5.056507 5.075007 2.789211 5.164836 6.511815 24 C 4.939011 5.567741 7.018302 5.309544 3.584898 25 C 5.598380 3.473282 4.011177 6.515484 6.179096 26 C 6.159433 6.710866 8.315173 6.569388 4.720781 27 C 5.221647 5.821620 7.023098 5.356406 4.125487 28 C 7.353747 7.850281 9.420070 7.642007 5.971465 29 C 6.585008 7.102672 8.297012 6.623335 5.511303 30 C 7.535540 8.020284 9.411452 7.664519 6.300669 31 C 8.919697 9.358535 10.720273 8.976468 7.721206 32 H 1.095123 2.808685 2.641750 2.159850 2.117426 33 H 2.859077 1.092782 3.454924 4.187113 2.640609 34 H 2.721517 1.089930 2.897728 4.204019 3.029865 35 H 2.159670 4.169134 3.513113 1.090447 2.735105 36 H 2.170106 4.239757 2.692594 1.092366 3.443191 37 H 2.162450 4.697506 4.010943 1.092030 2.723018 38 H 3.226783 2.447854 2.688951 3.763878 3.748375 39 H 3.731965 3.917242 2.133004 3.572676 4.906687 40 H 5.160406 5.044425 3.426020 5.651895 6.478900 41 H 5.602266 5.736672 3.423532 5.338268 6.998077 42 H 4.941647 2.861257 3.750750 6.230438 5.526244 43 H 4.949119 5.359129 7.156637 5.826457 3.494465 44 H 6.458055 4.456341 4.798746 7.242657 7.037176 45 H 6.335748 6.879798 8.581780 6.866646 4.840622 46 H 4.574896 5.214621 6.171800 4.610082 3.723730 47 H 8.291918 8.757564 10.407968 8.612642 6.867251 48 H 7.055885 7.541409 8.548568 6.961435 6.148711 16 17 18 19 20 16 C 0.000000 17 C 2.373092 0.000000 18 C 6.632630 6.767142 0.000000 19 C 1.383834 2.789407 7.990030 0.000000 20 C 2.755848 1.392027 8.106349 2.427811 0.000000 21 C 3.400181 4.187020 6.865509 4.127959 4.806891 22 C 6.649309 7.245668 1.368307 8.004769 8.519585 23 C 2.362504 2.386246 8.616358 1.386725 1.385422 24 C 7.908971 7.745230 1.475107 9.256404 9.116354 25 C 4.533144 4.157192 7.381125 5.130522 4.789905 26 C 9.123407 9.105555 2.508324 10.485180 10.472731 27 C 8.097107 7.515201 2.483863 9.393343 8.887452 28 C 10.319033 10.099441 3.779125 11.672235 11.478044 29 C 9.420365 8.686422 3.763369 10.698311 10.046084 30 C 10.451639 9.912003 4.266949 11.768661 11.284833 31 C 11.805921 11.137912 5.705364 13.107510 12.499413 32 H 2.765695 3.843217 4.315365 3.984584 4.807707 33 H 4.122893 4.471051 3.654618 5.449171 5.722761 34 H 2.942159 4.210784 4.674610 4.230422 5.210772 35 H 4.556608 3.776835 4.067258 5.573756 4.937379 36 H 3.388199 2.955262 5.334072 4.163343 3.801718 37 H 4.578361 4.587389 4.290703 5.535719 5.538837 38 H 3.964709 2.856889 4.913989 5.015579 4.170883 39 H 3.354532 1.083656 6.546459 3.873021 2.148848 40 H 2.153664 3.872018 8.654631 1.082655 3.413033 41 H 3.838869 2.167470 8.869672 3.400132 1.083191 42 H 3.332261 4.693850 7.090134 3.994716 5.205001 43 H 7.564481 8.280541 2.213342 8.911355 9.542815 44 H 5.407693 4.677118 8.122378 5.877494 5.193309 45 H 9.246858 9.497395 2.735740 10.612040 10.839481 46 H 7.328175 6.549969 2.671928 8.579374 7.911080 47 H 11.255194 11.132923 4.655772 12.617389 12.510281 48 H 9.759879 8.770447 4.633491 10.982080 10.095158 21 22 23 24 25 21 C 0.000000 22 C 6.832081 0.000000 23 C 4.757309 8.823952 0.000000 24 C 7.929575 2.537253 9.767582 0.000000 25 C 2.090772 7.697591 5.220053 8.158782 0.000000 26 C 9.009554 3.023661 11.071089 1.401140 9.319577 27 C 8.098792 3.767024 9.712889 1.400674 7.980653 28 C 10.085803 4.405671 12.173477 2.421828 10.193381 29 C 9.278807 4.948581 10.947564 2.421694 8.981028 30 C 10.206781 5.204377 12.117149 2.791989 10.038880 31 C 11.469309 6.618657 13.394457 4.230420 11.157826 32 H 4.770876 4.231476 4.836070 5.697005 5.925495 33 H 3.246738 3.812889 6.102544 4.686339 3.888079 34 H 2.643440 4.437864 5.189254 5.965556 4.134344 35 H 6.320211 4.867171 5.700042 4.857372 6.509414 36 H 5.985680 5.799182 4.306164 6.371997 6.460626 37 H 6.875933 4.680539 5.932008 5.329743 7.535603 38 H 3.771296 5.618009 5.061676 5.617968 3.252500 39 H 4.682728 7.215526 3.372763 7.353312 4.243039 40 H 4.579163 8.521204 2.162816 9.984911 5.828022 41 H 5.644463 9.387519 2.141176 9.781309 5.305577 42 H 1.081179 6.855693 4.881320 8.268502 3.151685 43 H 7.551056 1.079865 9.794175 2.942200 8.482711 44 H 3.134985 8.547482 5.754024 8.771431 1.080450 45 H 9.151686 2.727780 11.316340 2.161712 9.683453 46 H 7.456913 4.030246 8.801691 2.146148 7.223687 47 H 10.958470 5.069968 13.168318 3.406346 11.127846 48 H 9.610688 5.890907 11.099487 3.406473 9.088549 26 27 28 29 30 26 C 0.000000 27 C 2.416201 0.000000 28 C 1.385812 2.791103 0.000000 29 C 2.790260 1.386877 2.427759 0.000000 30 C 2.407523 2.408020 1.399989 1.398943 0.000000 31 C 3.722100 3.723227 2.455826 2.455827 1.438431 32 H 6.806867 6.149629 8.076312 7.528690 8.390825 33 H 5.783846 4.967798 6.883180 6.211262 7.066120 34 H 6.994347 6.435035 8.226810 7.755867 8.561521 35 H 6.180303 4.650908 7.119125 5.834290 6.970065 36 H 7.650680 6.340124 8.706402 7.575107 8.672624 37 H 6.464671 5.526595 7.556449 6.767379 7.687489 38 H 6.954483 5.263598 7.816556 6.352534 7.553937 39 H 8.743563 6.944197 9.629474 8.023457 9.309013 40 H 11.155504 10.228595 12.390973 11.560424 12.575688 41 H 11.162280 9.421973 12.093903 10.501604 11.793079 42 H 9.279118 8.598766 10.435146 9.833676 10.686235 43 H 2.916970 4.305064 4.248319 5.303552 5.278791 44 H 9.938562 8.449665 10.711410 9.341014 10.437254 45 H 1.084573 3.403675 2.134170 3.874709 3.386247 46 H 3.393902 1.083587 3.874605 2.149182 3.394934 47 H 2.149519 3.875185 1.084118 3.408318 2.156267 48 H 3.874445 2.150729 3.408212 1.084214 2.154822 31 32 33 34 35 31 C 0.000000 32 H 9.800313 0.000000 33 H 8.392048 3.331593 0.000000 34 H 9.940603 2.564470 1.782793 0.000000 35 H 8.218705 3.061709 4.263181 4.697237 0.000000 36 H 9.956851 2.504150 4.745595 4.523959 1.777709 37 H 8.999990 2.488967 4.907791 4.832389 1.774799 38 H 8.734493 4.038592 2.563261 3.505382 3.447094 39 H 10.466189 4.296486 4.512983 4.670617 3.443547 40 H 13.941048 4.520414 6.127617 4.696831 6.460677 41 H 12.943544 5.781510 6.577639 6.218433 5.488212 42 H 11.995565 4.679100 3.638117 2.535589 6.706019 43 H 6.621451 5.167924 4.627923 5.199543 5.929795 44 H 11.467966 6.865649 4.777452 5.186091 7.123685 45 H 4.587842 6.828792 5.987040 6.997031 6.638699 46 H 4.602103 5.587090 4.466980 5.936800 3.805629 47 H 2.673663 8.952902 7.777020 9.066237 8.135483 48 H 2.673175 8.064095 6.698786 8.297327 6.060360 36 37 38 39 40 36 H 0.000000 37 H 1.774224 0.000000 38 H 3.960144 4.799104 0.000000 39 H 3.086544 4.627113 2.395605 0.000000 40 H 4.984647 6.206268 5.990855 4.955611 0.000000 41 H 4.456852 6.227151 4.730940 2.502850 4.297049 42 H 6.207075 6.992343 4.582121 5.346876 4.208674 43 H 6.843895 5.658170 6.595873 8.270365 9.361550 44 H 7.146946 8.296667 3.770060 4.604982 6.603526 45 H 7.953973 6.668656 7.473927 9.247580 11.194509 46 H 5.519346 4.931328 4.345211 5.922345 9.466203 47 H 9.688686 8.464562 8.849970 10.689089 13.299040 48 H 7.827567 7.187736 6.446657 8.002224 11.900764 41 42 43 44 45 41 H 0.000000 42 H 6.128623 0.000000 43 H 10.429655 7.506219 0.000000 44 H 5.509681 4.167953 9.335817 0.000000 45 H 11.600679 9.299530 2.266823 10.381599 0.000000 46 H 8.399815 8.023592 4.774012 7.661584 4.294659 47 H 13.147180 11.261244 4.704709 11.656064 2.461978 48 H 10.446035 10.255818 6.323658 9.334376 4.958861 46 47 48 46 H 0.000000 47 H 4.958705 0.000000 48 H 2.485777 4.300619 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2892908 0.0617367 0.0598291 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3107.4305915608 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : TetraHydroFuran, Eps= 7.425700 Eps(inf)= 1.974025 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-44069.chk" B after Tr= 0.000428 0.000145 -0.000221 Rot= 1.000000 -0.000005 -0.000012 -0.000010 Ang= -0.00 deg. ExpMin= 1.17D-01 ExpMax= 2.19D+04 ExpMxC= 3.30D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 1009 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 1009 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= 41359107. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 219. Iteration 1 A*A^-1 deviation from orthogonality is 4.22D-15 for 1344 232. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 219. Iteration 1 A^-1*A deviation from orthogonality is 2.95D-15 for 1536 402. Error on total polarization charges = 0.00946 SCF Done: E(RM062X) = -1794.87932470 A.U. after 10 cycles NFock= 10 Conv=0.84D-08 -V/T= 2.0070 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000038707 0.000000730 0.000002623 2 9 0.000002026 -0.000003079 -0.000000155 3 9 0.000002776 0.000001677 0.000001053 4 8 0.000004091 -0.000002124 0.000004980 5 7 0.000006561 0.000002171 0.000010525 6 7 0.000003344 0.000006552 -0.000011966 7 7 -0.000000087 -0.000001029 0.000000911 8 7 0.000000948 -0.000004042 0.000006008 9 7 -0.035992131 -0.010335897 0.016835748 10 6 0.000001166 0.000003493 -0.000005047 11 6 -0.000001204 -0.000002170 -0.000003985 12 6 -0.000001429 -0.000002175 -0.000001505 13 6 -0.000002585 0.000004958 0.000005186 14 6 0.000006542 -0.000002742 -0.000001673 15 6 0.000019331 0.000001294 -0.000018579 16 6 -0.000001806 0.000001985 0.000000027 17 6 0.000000905 -0.000003605 -0.000001568 18 6 0.000013558 0.000001537 -0.000043724 19 6 0.000000841 -0.000000355 0.000000355 20 6 0.000000621 0.000002464 0.000000243 21 6 -0.000005215 -0.000003174 0.000001730 22 6 -0.000012003 -0.000002586 0.000027423 23 6 -0.000002664 0.000000299 -0.000000209 24 6 -0.000100232 -0.000023388 0.000046857 25 6 0.000000263 -0.000000732 0.000004062 26 6 0.000168534 0.000017994 -0.000007618 27 6 0.000101794 0.000057769 -0.000114525 28 6 -0.000012395 -0.000137521 0.000418229 29 6 -0.000373760 0.000029342 -0.000246135 30 6 0.000899889 0.000257810 -0.000414878 31 6 0.035218672 0.010118847 -0.016475702 32 1 -0.000005087 0.000001605 -0.000005306 33 1 0.000000132 0.000001889 -0.000000452 34 1 0.000002219 -0.000003123 0.000002046 35 1 -0.000001900 0.000003010 -0.000003457 36 1 0.000000589 0.000001235 0.000000154 37 1 0.000001325 0.000001063 -0.000004604 38 1 -0.000004211 0.000002195 -0.000000939 39 1 -0.000000969 0.000003227 0.000000426 40 1 0.000000343 -0.000001380 -0.000000179 41 1 -0.000000303 0.000003144 0.000000755 42 1 0.000000841 -0.000001993 0.000004010 43 1 0.000001697 -0.000003630 0.000003323 44 1 -0.000000392 0.000000933 0.000005796 45 1 0.000019650 0.000002193 -0.000013123 46 1 0.000013119 0.000005945 -0.000010879 47 1 -0.000009527 -0.000000871 -0.000006778 48 1 -0.000002579 0.000000255 0.000010516 ------------------------------------------------------------------- Cartesian Forces: Max 0.035992131 RMS 0.004788166 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.041057932 RMS 0.002547138 Search for a local minimum. Step number 249 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 63 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Use linear search instead of GDIIS. Skip linear search -- no minimum in search direction. Steepest descent instead of Quadratic search. Steepest descent step scaled to max of 0.05000. Iteration 1 RMS(Cart)= 0.00313858 RMS(Int)= 0.00000014 Iteration 2 RMS(Cart)= 0.00000028 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29783 0.00002 0.00000 0.00002 0.00002 3.29786 R2 3.24216 -0.00004 0.00000 -0.00005 -0.00005 3.24212 R3 2.55464 0.00000 0.00000 0.00000 0.00000 2.55464 R4 2.53214 -0.00000 0.00000 -0.00000 -0.00000 2.53213 R5 2.65869 -0.00000 0.00000 -0.00000 -0.00000 2.65869 R6 1.83934 0.00000 0.00000 0.00000 0.00000 1.83934 R7 2.54914 0.00000 0.00000 0.00000 0.00000 2.54914 R8 2.74125 -0.00000 0.00000 -0.00001 -0.00001 2.74124 R9 2.53556 0.00000 0.00000 0.00000 0.00000 2.53557 R10 2.44883 -0.00002 0.00000 -0.00003 -0.00003 2.44880 R11 2.60882 -0.00002 0.00000 -0.00002 -0.00002 2.60880 R12 2.49833 -0.00000 0.00000 -0.00000 -0.00000 2.49833 R13 2.49886 -0.00000 0.00000 -0.00000 -0.00000 2.49886 R14 2.56131 0.00000 0.00000 0.00000 0.00000 2.56132 R15 2.22104 -0.04106 0.00000 -0.05000 -0.05000 2.17104 R16 2.93984 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0.00000 0.00000 -0.00736 D85 0.00532 -0.00000 0.00000 -0.00000 -0.00000 0.00531 D86 -3.12705 0.00000 0.00000 0.00000 0.00000 -3.12705 D87 3.13920 -0.00000 0.00000 -0.00000 -0.00000 3.13919 D88 0.00683 -0.00000 0.00000 -0.00000 -0.00000 0.00683 D89 -2.96327 0.00001 0.00000 0.00001 0.00001 -2.96326 D90 0.17843 0.00001 0.00000 0.00001 0.00001 0.17844 D91 0.18632 0.00001 0.00000 0.00001 0.00001 0.18633 D92 -2.95516 0.00001 0.00000 0.00001 0.00001 -2.95515 D93 3.14090 -0.00000 0.00000 -0.00000 -0.00000 3.14090 D94 -0.00130 0.00000 0.00000 0.00000 0.00000 -0.00130 D95 -0.00251 0.00000 0.00000 0.00000 0.00000 -0.00251 D96 3.13848 0.00000 0.00000 0.00000 0.00000 3.13848 D97 3.14015 -0.00000 0.00000 -0.00000 -0.00000 3.14015 D98 -0.00083 -0.00000 0.00000 -0.00000 -0.00000 -0.00083 D99 -0.00174 -0.00000 0.00000 -0.00000 -0.00000 -0.00174 D100 3.14047 -0.00000 0.00000 -0.00000 -0.00000 3.14047 D101 -3.13352 0.00000 0.00000 0.00000 0.00000 -3.13351 D102 0.02102 0.00000 0.00000 0.00000 0.00000 0.02102 D103 0.00797 0.00000 0.00000 0.00000 0.00000 0.00797 D104 -3.12068 0.00000 0.00000 0.00000 0.00000 -3.12068 D105 3.13512 -0.00000 0.00000 -0.00000 -0.00000 3.13512 D106 -0.00378 -0.00000 0.00000 -0.00000 -0.00000 -0.00378 D107 -0.00637 -0.00000 0.00000 -0.00000 -0.00000 -0.00637 D108 3.13793 -0.00000 0.00000 -0.00000 -0.00000 3.13793 D109 -0.00426 0.00000 0.00000 0.00000 0.00000 -0.00426 D110 -3.13942 0.00000 0.00000 0.00000 0.00000 -3.13942 D111 3.12455 -0.00000 0.00000 -0.00000 -0.00000 3.12455 D112 -0.01061 -0.00000 0.00000 -0.00000 -0.00000 -0.01061 D113 0.00110 0.00000 0.00000 0.00000 0.00000 0.00110 D114 -3.13891 0.00000 0.00000 0.00000 0.00000 -3.13891 D115 3.13995 0.00000 0.00000 0.00000 0.00000 3.13995 D116 -0.00005 0.00000 0.00000 0.00000 0.00000 -0.00005 D117 -0.00112 -0.00000 0.00000 -0.00000 -0.00000 -0.00112 D118 -3.13965 -0.00000 0.00000 -0.00000 -0.00000 -3.13965 D119 3.13408 -0.00000 0.00000 -0.00000 -0.00000 3.13408 D120 -0.00445 -0.00000 0.00000 -0.00000 -0.00000 -0.00445 D121 0.00269 0.00000 0.00000 0.00000 0.00000 0.00269 D122 3.14122 0.00000 0.00000 0.00000 0.00000 3.14122 D123 -3.14048 -0.00000 0.00000 -0.00000 -0.00000 -3.14048 D124 -0.00195 0.00000 0.00000 0.00000 0.00000 -0.00195 Item Value Threshold Converged? Maximum Force 0.041058 0.000002 NO RMS Force 0.002547 0.000001 NO Maximum Displacement 0.044419 0.000006 NO RMS Displacement 0.003139 0.000004 NO Predicted change in Energy=-1.965068D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.754725 -1.552654 2.612482 2 9 0 -3.554563 -0.921074 1.741681 3 9 0 -6.939552 -0.985382 -1.488118 4 8 0 -0.783897 0.305668 -1.223817 5 7 0 -2.200510 2.003633 0.785274 6 7 0 1.568617 -1.038882 0.238904 7 7 0 -1.991636 2.742752 -0.323661 8 7 0 -3.825871 3.466215 0.768556 9 7 0 8.685943 0.780276 -1.727365 10 6 0 -1.506091 -0.180316 -0.118524 11 6 0 -0.867576 -1.539613 0.287437 12 6 0 -1.384999 0.832524 1.045466 13 6 0 -2.976269 -0.397452 -0.489809 14 6 0 -0.780625 -2.489214 -0.910005 15 6 0 0.497758 -1.351928 0.898064 16 6 0 -3.934333 -0.762356 0.454008 17 6 0 -3.420948 -0.238943 -1.802991 18 6 0 2.667565 -0.933503 1.067779 19 6 0 -5.270019 -0.965950 0.154865 20 6 0 -4.752976 -0.434331 -2.156914 21 6 0 -3.303175 2.437645 1.414633 22 6 0 2.413356 -1.174298 2.390535 23 6 0 -5.652745 -0.794527 -1.166930 24 6 0 3.972256 -0.574435 0.480714 25 6 0 -2.990060 3.608654 -0.288900 26 6 0 5.155675 -0.658117 1.226325 27 6 0 4.032689 -0.140251 -0.849676 28 6 0 6.372455 -0.308056 0.663207 29 6 0 5.245195 0.210805 -1.423907 30 6 0 6.418610 0.128737 -0.666303 31 6 0 7.678874 0.490906 -1.256234 32 1 0 -1.520685 -1.972880 1.052305 33 1 0 -0.340125 1.141614 1.128375 34 1 0 -1.714739 0.405187 1.992357 35 1 0 -0.119553 -2.068466 -1.668312 36 1 0 -1.769474 -2.646822 -1.346581 37 1 0 -0.381976 -3.454732 -0.591599 38 1 0 -1.022154 1.242161 -1.340435 39 1 0 -2.695261 0.036280 -2.559258 40 1 0 -5.980194 -1.244811 0.922998 41 1 0 -5.095430 -0.312283 -3.177273 42 1 0 -3.671531 1.983245 2.323909 43 1 0 3.092075 -1.143432 3.229882 44 1 0 -3.111658 4.366642 -1.049190 45 1 0 5.132619 -1.010429 2.251814 46 1 0 3.115903 -0.080105 -1.424166 47 1 0 7.286462 -0.375878 1.242248 48 1 0 5.289445 0.548994 -2.453069 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.441526 0.000000 3 F 8.737197 4.679091 0.000000 4 O 4.531876 4.239772 6.295137 0.000000 5 N 4.971848 3.361857 6.046572 2.987695 0.000000 6 N 2.561299 5.340336 8.681843 3.079235 4.874600 7 N 5.883362 4.486870 6.303715 2.865012 1.348949 8 N 7.040665 4.502097 5.882542 4.817905 2.186601 9 N 9.337080 12.835843 15.726757 9.495088 11.239432 10 C 3.801710 2.864493 5.660955 1.406917 2.463473 11 C 2.835112 3.117262 6.350485 2.386619 3.818265 12 C 3.566936 2.875209 6.369999 2.405939 1.450604 13 C 4.987887 2.363927 4.129151 2.416535 2.827162 14 C 3.955043 4.145509 6.366169 2.812446 5.007566 15 C 1.745151 4.161566 7.819322 2.982053 4.307338 16 C 5.222149 1.351857 3.585099 3.725723 3.281246 17 C 6.217594 3.612181 3.610663 2.754284 3.635619 18 C 2.535431 6.258529 9.941429 4.324298 5.692516 19 C 6.533119 2.337261 2.342458 4.862413 4.317142 20 C 7.371062 4.107574 2.352033 4.143894 4.595130 21 C 5.815829 3.383954 5.776358 4.225340 1.341764 22 C 1.715655 6.008427 10.127020 5.047402 5.827853 23 C 7.477592 3.588649 1.339947 4.991928 4.853733 24 C 3.981689 7.639581 11.095617 5.128450 6.696434 25 C 7.005749 4.996034 6.175903 4.080556 2.086464 26 C 4.699999 8.729433 12.400396 6.496969 7.835362 27 C 4.972571 8.055508 11.023244 4.851631 6.791322 28 C 6.075162 10.004228 13.501722 7.426365 8.880008 29 C 6.290195 9.420077 12.243490 6.033158 7.970774 30 C 6.757004 10.313325 13.429710 7.226218 8.939325 31 C 8.190661 11.712014 14.694610 8.464860 10.200898 32 H 2.790740 2.391276 6.065725 3.303841 4.043034 33 H 3.265019 3.868260 7.410977 2.535458 2.078900 34 H 3.211845 2.281832 6.430090 3.349648 2.061080 35 H 4.399503 4.974320 6.907816 2.505083 5.189649 36 H 4.821096 3.962589 5.432322 3.115065 5.133938 37 H 3.895655 4.682834 7.064222 3.834299 5.915792 38 H 5.156921 4.537854 6.324504 0.973337 2.546959 39 H 6.416697 4.489210 4.495012 2.347186 3.911668 40 H 6.950415 2.580453 2.607901 5.832178 4.985717 41 H 8.323707 5.190473 2.589805 4.773591 5.426399 42 H 5.672530 2.964412 5.833031 4.872274 2.128783 43 H 2.451908 6.814835 11.086841 6.079349 6.625072 44 H 7.962086 5.995420 6.594664 4.684066 3.127181 45 H 4.426064 8.702606 12.638236 6.986936 8.062883 46 H 4.902865 7.431348 10.096325 3.923952 6.122731 47 H 6.776867 10.866209 14.498478 8.466208 9.791503 48 H 7.116208 9.898157 12.362597 6.201271 8.288683 6 7 8 9 10 6 N 0.000000 7 N 5.224235 0.000000 8 N 7.048186 2.254053 0.000000 9 N 7.604728 10.946798 13.037998 0.000000 10 C 3.212277 2.970213 4.411970 10.362851 0.000000 11 C 2.487593 4.469408 5.834492 10.035489 1.555697 12 C 3.588391 2.427239 3.601508 10.445823 1.547702 13 C 4.647413 3.295147 4.151292 11.786679 1.531804 14 C 2.990384 5.402205 6.896248 10.048560 2.546322 15 C 1.295850 4.945311 6.474955 8.859207 2.534076 16 C 5.514090 4.082233 4.241641 12.899979 2.561819 17 C 5.450229 3.622411 4.528246 12.149952 2.550988 18 C 1.380517 6.095828 7.849317 6.853521 4.403864 19 C 6.839541 4.973053 4.701729 14.190172 3.854751 20 C 6.787339 4.591261 4.963079 13.500531 3.842111 21 C 6.099420 2.198839 1.322340 12.504318 3.526159 22 C 2.315477 6.489538 7.943119 7.753890 4.758723 23 C 7.360988 5.160152 5.023693 14.435792 4.321012 24 C 2.460013 6.871590 8.787519 5.378634 5.525098 25 C 6.531439 1.322061 1.355390 12.099502 4.072774 26 C 3.739916 8.065508 9.893829 4.822453 6.812933 27 C 2.839753 6.699320 8.796717 4.823949 5.586974 28 C 4.877602 8.957642 10.874837 3.500218 7.918265 29 C 4.224203 7.745517 9.883767 3.500733 6.887443 30 C 5.070026 8.813780 10.869543 2.586727 7.949620 31 C 6.473865 9.972926 12.054517 1.148864 9.279467 32 H 3.328326 4.934802 5.914233 10.930768 2.141107 33 H 3.031339 2.720210 4.205195 9.473950 2.159105 34 H 3.992537 3.302245 3.914646 11.052204 2.200492 35 H 2.747260 5.334848 7.092800 9.255030 2.808815 36 H 4.030147 5.490285 6.787621 11.009348 2.767877 37 H 3.214169 6.408714 7.849200 10.072359 3.494172 38 H 3.795992 2.055602 4.153925 9.726778 1.936673 39 H 5.212134 3.580220 4.910914 11.435794 2.723641 40 H 7.582542 5.776108 5.182540 15.040645 4.715455 41 H 7.523811 5.206715 5.608778 13.900438 4.717702 42 H 6.398409 3.226225 2.154563 13.060135 3.916070 43 H 3.358244 7.319441 8.669772 7.717921 5.769103 44 H 7.265249 2.101871 2.150597 12.349306 4.911091 45 H 4.093253 8.454256 10.123979 5.627309 7.097892 46 H 2.465593 5.938568 8.097694 5.644248 4.803912 47 H 5.842946 9.912670 11.767328 3.480494 8.899379 48 H 4.859284 7.896904 10.098418 3.480853 7.222279 11 12 13 14 15 11 C 0.000000 12 C 2.543496 0.000000 13 C 2.520959 2.530227 0.000000 14 C 1.530742 3.901677 3.061518 0.000000 15 C 1.507391 2.887618 3.860840 2.489337 0.000000 16 C 3.168102 3.064729 1.393496 3.845575 4.493129 17 C 3.547018 3.661534 1.395461 3.582240 4.887810 18 C 3.670630 4.420705 5.879311 4.268710 2.216291 19 C 4.441641 4.372763 2.449506 4.858903 5.828257 20 C 4.721529 4.816994 2.436655 4.642941 6.143703 21 C 4.798051 2.528259 3.430968 6.003428 5.392105 22 C 3.914204 4.501561 6.160189 4.777456 2.434859 23 C 5.056499 5.075002 2.789209 5.164836 6.511804 24 C 4.938916 5.567644 7.018208 5.309459 3.584802 25 C 5.598371 3.473276 4.011164 6.515472 6.179088 26 C 6.159391 6.710823 8.315142 6.569360 4.720733 27 C 5.221478 5.821443 7.022902 5.356235 4.125347 28 C 7.353637 7.850169 9.419983 7.641924 5.971339 29 C 6.584727 7.102381 8.296686 6.623043 5.511065 30 C 7.535351 8.020086 9.411258 7.664335 6.300484 31 C 8.918953 9.357794 10.719546 8.975751 7.720457 32 H 1.095123 2.808692 2.641745 2.159850 2.117424 33 H 2.859084 1.092782 3.454924 4.187117 2.640614 34 H 2.721522 1.089930 2.897729 4.204026 3.029864 35 H 2.159671 4.169135 3.513117 1.090447 2.735102 36 H 2.170103 4.239759 2.692597 1.092365 3.443185 37 H 2.162451 4.697511 4.010945 1.092030 2.723016 38 H 3.226782 2.447852 2.688952 3.763876 3.748374 39 H 3.731963 3.917247 2.133005 3.572672 4.906686 40 H 5.160399 5.044417 3.426019 5.651899 6.478886 41 H 5.602259 5.736672 3.423530 5.338265 6.998070 42 H 4.941651 2.861259 3.750748 6.230444 5.526246 43 H 4.949119 5.359130 7.156632 5.826457 3.494471 44 H 6.458044 4.456335 4.798732 7.242641 7.037168 45 H 6.335704 6.879760 8.581742 6.866611 4.840578 46 H 4.574697 5.214412 6.171571 4.609891 3.723569 47 H 8.291819 8.757465 10.407888 8.612565 6.867141 48 H 7.055605 7.541111 8.548228 6.961143 6.148485 16 17 18 19 20 16 C 0.000000 17 C 2.373093 0.000000 18 C 6.632576 6.767106 0.000000 19 C 1.383833 2.789408 7.989975 0.000000 20 C 2.755847 1.392027 8.106310 2.427813 0.000000 21 C 3.400171 4.187015 6.865470 4.127947 4.806883 22 C 6.649285 7.245664 1.368315 8.004741 8.519576 23 C 2.362502 2.386245 8.616311 1.386725 1.385422 24 C 7.908866 7.745148 1.475057 9.256300 9.116270 25 C 4.533133 4.157179 7.381090 5.130510 4.789893 26 C 9.123354 9.105544 2.508319 10.485127 10.472715 27 C 8.096915 7.515002 2.483837 9.393149 8.887253 28 C 10.318916 10.099388 3.779030 11.672122 11.477990 29 C 9.420050 8.686082 3.763259 10.697990 10.045742 30 C 10.451438 9.911818 4.266817 11.768462 11.284649 31 C 11.805175 11.137219 5.704664 13.106771 12.498727 32 H 2.765687 3.843208 4.315319 3.984572 4.807695 33 H 4.122887 4.471053 3.654584 5.449165 5.722760 34 H 2.942154 4.210785 4.674562 4.230414 5.210770 35 H 4.556612 3.776837 4.067231 5.573761 4.937382 36 H 3.388207 2.955259 5.334034 4.163350 3.801716 37 H 4.578365 4.587387 4.290669 5.535721 5.538834 38 H 3.964706 2.856893 4.913964 5.015578 4.170887 39 H 3.354533 1.083656 6.546433 3.873022 2.148848 40 H 2.153663 3.872018 8.654573 1.082655 3.413034 41 H 3.838869 2.167469 8.869638 3.400133 1.083191 42 H 3.332254 4.693848 7.090094 3.994704 5.204995 43 H 7.564463 8.280542 2.213361 8.911332 9.542810 44 H 5.407682 4.677103 8.122347 5.877482 5.193296 45 H 9.246797 9.497375 2.735753 10.611976 10.839454 46 H 7.327948 6.549744 2.671907 8.579145 7.910856 47 H 11.255084 11.132872 4.655705 12.617281 12.510227 48 H 9.759550 8.770085 4.633404 10.981742 10.094794 21 22 23 24 25 21 C 0.000000 22 C 6.832075 0.000000 23 C 4.757298 8.823932 0.000000 24 C 7.929484 2.537207 9.767488 0.000000 25 C 2.090772 7.697591 5.220041 8.158700 0.000000 26 C 9.009514 3.023597 11.071054 1.401221 9.319562 27 C 8.098613 3.767022 9.712691 1.400752 7.980461 28 C 10.085699 4.405508 12.173393 2.421821 10.193322 29 C 9.278511 4.948514 10.947230 2.421685 8.980704 30 C 10.206588 5.204250 12.116957 2.791908 10.038691 31 C 11.468597 6.617968 13.393744 4.229770 11.157160 32 H 4.770879 4.231462 4.836057 5.696908 5.925489 33 H 3.246737 3.812893 6.102541 4.686248 3.888073 34 H 2.643440 4.437848 5.189248 5.965453 4.134341 35 H 6.320208 4.867176 5.700046 4.857297 6.509399 36 H 5.985678 5.799175 4.306166 6.371911 6.460611 37 H 6.875935 4.680533 5.932007 5.329662 7.535592 38 H 3.771291 5.618019 5.061677 5.617894 3.252487 39 H 4.682725 7.215533 3.372763 7.353243 4.243027 40 H 4.579151 8.521170 2.162817 9.984803 5.828012 41 H 5.644456 9.387514 2.141177 9.781233 5.305566 42 H 1.081179 6.855682 4.881309 8.268408 3.151686 43 H 7.551057 1.079868 9.794160 2.942176 8.482719 44 H 3.134985 8.547486 5.754012 8.771356 1.080450 45 H 9.151650 2.727725 11.316293 2.161788 9.683443 46 H 7.456702 4.030233 8.801463 2.146223 7.223472 47 H 10.958377 5.069832 13.168238 3.406365 11.127795 48 H 9.610372 5.890851 11.099132 3.406489 9.088199 26 27 28 29 30 26 C 0.000000 27 C 2.416416 0.000000 28 C 1.385712 2.791322 0.000000 29 C 2.790479 1.386778 2.428163 0.000000 30 C 2.407527 2.408028 1.400184 1.399143 0.000000 31 C 3.721543 3.722675 2.455468 2.455476 1.437863 32 H 6.806810 6.149473 8.076180 7.528429 8.390638 33 H 5.783809 4.967631 6.883070 6.210987 7.065924 34 H 6.994284 6.434872 8.226668 7.755600 8.561324 35 H 6.180295 4.650730 7.119072 5.833981 6.969885 36 H 7.650653 6.339945 8.706324 7.574800 8.672440 37 H 6.464634 5.526451 7.556352 6.767123 7.687314 38 H 6.954487 5.263396 7.816521 6.352191 7.553749 39 H 8.743571 6.944001 9.629451 8.023112 9.308838 40 H 11.155439 10.228404 12.390841 11.560111 12.575486 41 H 11.162278 9.421776 12.093870 10.501259 11.792904 42 H 9.279066 8.598597 10.435021 9.833396 10.686043 43 H 2.916885 4.305104 4.248125 5.303550 5.278684 44 H 9.938560 8.449472 10.711373 9.340685 10.437071 45 H 1.084565 3.403864 2.134056 3.874921 3.386278 46 H 3.394095 1.083584 3.874819 2.149073 3.394974 47 H 2.149456 3.875397 1.084111 3.408717 2.156472 48 H 3.874656 2.150667 3.408610 1.084207 2.155032 31 32 33 34 35 31 C 0.000000 32 H 9.799565 0.000000 33 H 8.391312 3.331603 0.000000 34 H 9.939852 2.564480 1.782793 0.000000 35 H 8.218008 3.061709 4.263182 4.697241 0.000000 36 H 9.956142 2.504146 4.745597 4.523965 1.777708 37 H 8.999283 2.488969 4.907796 4.832397 1.774799 38 H 8.733805 4.038592 2.563259 3.505381 3.447092 39 H 10.465526 4.296480 4.512988 4.670622 3.443547 40 H 13.940298 4.520402 6.127609 4.696821 6.460682 41 H 12.942888 5.781498 6.577640 6.218433 5.488214 42 H 11.994840 4.679107 3.638119 2.535592 6.706023 43 H 6.620802 5.167918 4.627933 5.199534 5.929802 44 H 11.467335 6.865640 4.777446 5.186088 7.123666 45 H 4.587354 6.828732 5.987013 6.996971 6.638685 46 H 4.601626 5.586900 4.466788 5.936602 3.805438 47 H 2.673521 8.952783 7.776926 9.066110 8.135433 48 H 2.673042 8.063831 6.698508 8.297053 6.060050 36 37 38 39 40 36 H 0.000000 37 H 1.774223 0.000000 38 H 3.960140 4.799103 0.000000 39 H 3.086536 4.627109 2.395613 0.000000 40 H 4.984655 6.206272 5.990853 4.955612 0.000000 41 H 4.456847 6.227146 4.730946 2.502849 4.297050 42 H 6.207080 6.992350 4.582119 5.346877 4.208661 43 H 6.843892 5.658168 6.595887 8.270376 9.361521 44 H 7.146928 8.296653 3.770045 4.604967 6.603516 45 H 7.953937 6.668611 7.473930 9.247579 11.194432 46 H 5.519145 4.931170 4.344987 5.922128 9.465976 47 H 9.688611 8.464471 8.849938 10.689065 13.298915 48 H 7.827254 7.187483 6.446295 8.001855 11.900435 41 42 43 44 45 41 H 0.000000 42 H 6.128616 0.000000 43 H 10.429654 7.506215 0.000000 44 H 5.509667 4.167953 9.335828 0.000000 45 H 11.600663 9.299481 2.266743 10.381600 0.000000 46 H 8.399600 8.023387 4.774034 7.661376 4.294820 47 H 13.147146 11.261131 4.704541 11.656032 2.461893 48 H 10.445665 10.255520 6.323660 9.334016 4.959064 46 47 48 46 H 0.000000 47 H 4.958912 0.000000 48 H 2.485698 4.301027 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2894371 0.0617841 0.0598767 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3108.3080815747 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : TetraHydroFuran, Eps= 7.425700 Eps(inf)= 1.974025 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-44069.chk" B after Tr= -0.000428 -0.000143 0.000224 Rot= 1.000000 0.000005 0.000012 0.000010 Ang= 0.00 deg. ExpMin= 1.17D-01 ExpMax= 2.19D+04 ExpMxC= 3.30D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 1009 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 1009 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= 41314563. Iteration 1 A*A^-1 deviation from unit magnitude is 3.44D-15 for 383. Iteration 1 A*A^-1 deviation from orthogonality is 3.41D-15 for 1472 492. Iteration 1 A^-1*A deviation from unit magnitude is 3.44D-15 for 383. Iteration 1 A^-1*A deviation from orthogonality is 1.90D-15 for 2815 2573. Error on total polarization charges = 0.00945 SCF Done: E(RM062X) = -1794.87981443 A.U. after 10 cycles NFock= 10 Conv=0.79D-08 -V/T= 2.0070 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000019669 -0.000012705 -0.000005888 2 9 -0.000000243 -0.000002891 -0.000000622 3 9 -0.000001923 0.000001096 -0.000000197 4 8 0.000000712 0.000003621 0.000000060 5 7 0.000004026 0.000005026 0.000009347 6 7 -0.000001479 -0.000004334 0.000004224 7 7 -0.000002134 -0.000000569 0.000003838 8 7 -0.000001273 -0.000000147 0.000003752 9 7 0.020416609 0.005868968 -0.009553280 10 6 0.000002738 -0.000003449 -0.000002951 11 6 0.000002525 -0.000001467 -0.000001606 12 6 0.000001898 -0.000005850 -0.000000263 13 6 -0.000001645 0.000008320 0.000003477 14 6 0.000001744 0.000000750 -0.000001096 15 6 -0.000012880 -0.000008655 0.000015703 16 6 0.000000245 0.000001843 0.000000636 17 6 0.000000587 -0.000003696 -0.000000064 18 6 -0.000006043 -0.000008466 0.000021932 19 6 -0.000000364 -0.000000568 -0.000000206 20 6 -0.000000936 0.000001861 0.000000605 21 6 -0.000001135 -0.000005385 0.000000171 22 6 0.000004668 0.000011106 -0.000015944 23 6 0.000001362 0.000000900 0.000000379 24 6 0.000056472 0.000016465 -0.000028102 25 6 -0.000001159 -0.000000080 0.000004802 26 6 -0.000093590 -0.000022937 -0.000001516 27 6 -0.000059693 -0.000018271 0.000067777 28 6 0.000007052 0.000078998 -0.000239170 29 6 0.000211597 -0.000013584 0.000138516 30 6 -0.000510708 -0.000144681 0.000234020 31 6 -0.019978838 -0.005738510 0.009346887 32 1 -0.000006445 0.000001448 -0.000005804 33 1 -0.000000461 -0.000000532 -0.000000326 34 1 0.000003806 -0.000003373 0.000001235 35 1 -0.000001409 0.000002659 -0.000002782 36 1 -0.000000867 -0.000000585 -0.000002597 37 1 0.000001810 0.000001208 -0.000003844 38 1 -0.000003344 -0.000000744 -0.000000576 39 1 -0.000000304 0.000003360 0.000000971 40 1 0.000000171 -0.000001428 -0.000000248 41 1 -0.000000650 0.000003075 0.000000579 42 1 0.000001183 -0.000002180 0.000003763 43 1 0.000000041 -0.000001951 -0.000004685 44 1 -0.000000527 0.000001074 0.000005827 45 1 -0.000010236 -0.000007711 0.000003346 46 1 -0.000007804 -0.000001116 0.000005028 47 1 0.000005868 -0.000001133 0.000001127 48 1 0.000000648 0.000005220 -0.000006233 ------------------------------------------------------------------- Cartesian Forces: Max 0.020416609 RMS 0.002716316 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.023292082 RMS 0.001444988 Search for a local minimum. Step number 250 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 63 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Use linear search instead of GDIIS. Skip linear search -- no minimum in search direction. Steepest descent instead of Quadratic search. Steepest descent step scaled to max of 0.05000. Iteration 1 RMS(Cart)= 0.00313745 RMS(Int)= 0.00000013 Iteration 2 RMS(Cart)= 0.00000036 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29786 -0.00001 0.00000 -0.00002 -0.00002 3.29783 R2 3.24212 0.00002 0.00000 0.00005 0.00005 3.24216 R3 2.55464 -0.00000 0.00000 -0.00000 -0.00000 2.55464 R4 2.53213 0.00000 0.00000 0.00000 0.00000 2.53214 R5 2.65869 0.00000 0.00000 0.00000 0.00000 2.65869 R6 1.83934 -0.00000 0.00000 -0.00000 -0.00000 1.83934 R7 2.54914 -0.00000 0.00000 -0.00000 -0.00000 2.54914 R8 2.74124 0.00000 0.00000 0.00001 0.00001 2.74125 R9 2.53557 -0.00000 0.00000 -0.00000 -0.00000 2.53556 R10 2.44880 0.00001 0.00000 0.00003 0.00003 2.44883 R11 2.60880 0.00001 0.00000 0.00002 0.00002 2.60882 R12 2.49833 0.00000 0.00000 0.00000 0.00000 2.49833 R13 2.49886 0.00000 0.00000 0.00000 0.00000 2.49886 R14 2.56132 -0.00000 0.00000 -0.00000 -0.00000 2.56132 R15 2.17104 0.02329 0.00000 0.05000 0.05000 2.22104 R16 2.93984 0.00000 0.00000 0.00000 0.00000 2.93984 R17 2.92473 -0.00000 0.00000 -0.00000 -0.00000 2.92473 R18 2.89469 0.00000 0.00000 0.00000 0.00000 2.89469 R19 2.89268 -0.00000 0.00000 -0.00000 -0.00000 2.89268 R20 2.84856 0.00000 0.00000 0.00001 0.00001 2.84856 R21 2.06948 0.00000 0.00000 0.00000 0.00000 2.06948 R22 2.06506 -0.00000 0.00000 -0.00000 -0.00000 2.06506 R23 2.05967 -0.00000 0.00000 -0.00000 -0.00000 2.05967 R24 2.63333 0.00000 0.00000 0.00000 0.00000 2.63333 R25 2.63704 -0.00000 0.00000 -0.00000 -0.00000 2.63704 R26 2.06065 -0.00000 0.00000 -0.00000 -0.00000 2.06065 R27 2.06427 0.00000 0.00000 0.00000 0.00000 2.06427 R28 2.06364 0.00000 0.00000 0.00000 0.00000 2.06364 R29 2.61507 0.00000 0.00000 0.00000 0.00000 2.61507 R30 2.63055 0.00000 0.00000 0.00000 0.00000 2.63055 R31 2.04781 0.00000 0.00000 0.00000 0.00000 2.04781 R32 2.58574 -0.00001 0.00000 -0.00002 -0.00002 2.58572 R33 2.78745 0.00004 0.00000 0.00009 0.00009 2.78755 R34 2.62053 -0.00000 0.00000 -0.00000 -0.00000 2.62053 R35 2.04592 0.00000 0.00000 0.00000 0.00000 2.04592 R36 2.61807 -0.00000 0.00000 -0.00000 -0.00000 2.61807 R37 2.04693 0.00000 0.00000 0.00000 0.00000 2.04693 R38 2.04313 -0.00000 0.00000 -0.00000 -0.00000 2.04313 R39 2.04066 -0.00000 0.00000 -0.00001 -0.00001 2.04065 R40 2.64792 -0.00007 0.00000 -0.00015 -0.00015 2.64777 R41 2.64704 -0.00007 0.00000 -0.00015 -0.00015 2.64689 R42 2.04175 0.00000 0.00000 0.00000 0.00000 2.04175 R43 2.61862 0.00009 0.00000 0.00019 0.00019 2.61881 R44 2.04953 0.00001 0.00000 0.00002 0.00002 2.04955 R45 2.62063 0.00009 0.00000 0.00019 0.00019 2.62082 R46 2.04768 0.00000 0.00000 0.00001 0.00001 2.04768 R47 2.64596 -0.00017 0.00000 -0.00037 -0.00037 2.64560 R48 2.04867 0.00001 0.00000 0.00001 0.00001 2.04869 R49 2.64400 -0.00018 0.00000 -0.00038 -0.00038 2.64362 R50 2.04885 0.00001 0.00000 0.00001 0.00001 2.04887 R51 2.71717 0.00050 0.00000 0.00107 0.00107 2.71824 A1 1.56070 -0.00000 0.00000 -0.00001 -0.00001 1.56069 A2 1.87635 -0.00000 0.00000 -0.00000 -0.00000 1.87635 A3 2.09758 0.00000 0.00000 0.00000 0.00000 2.09758 A4 1.91305 -0.00000 0.00000 -0.00000 -0.00000 1.91305 A5 2.26401 -0.00000 0.00000 -0.00000 -0.00000 2.26401 A6 1.95073 0.00001 0.00000 0.00003 0.00003 1.95076 A7 1.79294 0.00000 0.00000 0.00000 0.00000 1.79294 A8 1.79177 -0.00000 0.00000 -0.00000 -0.00000 1.79177 A9 1.87144 0.00000 0.00000 0.00000 0.00000 1.87145 A10 1.90141 0.00000 0.00000 0.00000 0.00000 1.90141 A11 1.92966 -0.00000 0.00000 -0.00000 -0.00000 1.92966 A12 1.92136 -0.00000 0.00000 -0.00000 -0.00000 1.92136 A13 1.91062 0.00000 0.00000 0.00000 0.00000 1.91062 A14 1.92853 0.00000 0.00000 0.00000 0.00000 1.92853 A15 1.94037 -0.00000 0.00000 -0.00000 -0.00000 1.94037 A16 1.94838 0.00000 0.00000 0.00000 0.00000 1.94838 A17 1.85789 -0.00000 0.00000 -0.00000 -0.00000 1.85789 A18 1.92056 0.00000 0.00000 0.00000 0.00000 1.92056 A19 1.91219 -0.00000 0.00000 -0.00000 -0.00000 1.91219 A20 1.88232 -0.00000 0.00000 -0.00000 -0.00000 1.88232 A21 1.92777 0.00000 0.00000 0.00000 0.00000 1.92777 A22 1.89948 0.00000 0.00000 0.00000 0.00000 1.89948 A23 1.87788 -0.00000 0.00000 -0.00000 -0.00000 1.87788 A24 1.89333 -0.00000 0.00000 -0.00000 -0.00000 1.89333 A25 1.95317 -0.00000 0.00000 -0.00000 -0.00000 1.95317 A26 1.91161 -0.00000 0.00000 -0.00000 -0.00000 1.91161 A27 2.13272 0.00000 0.00000 0.00000 0.00000 2.13273 A28 2.11511 -0.00000 0.00000 -0.00000 -0.00000 2.11511 A29 2.03535 -0.00000 0.00000 -0.00000 -0.00000 2.03535 A30 1.91672 -0.00000 0.00000 -0.00000 -0.00000 1.91672 A31 1.92914 0.00000 0.00000 0.00000 0.00000 1.92914 A32 1.91892 -0.00000 0.00000 -0.00000 -0.00000 1.91892 A33 1.90343 -0.00000 0.00000 -0.00000 -0.00000 1.90343 A34 1.89927 0.00000 0.00000 0.00000 0.00000 1.89927 A35 1.89592 -0.00000 0.00000 -0.00000 -0.00000 1.89592 A36 1.98867 -0.00000 0.00000 -0.00001 -0.00001 1.98866 A37 2.11414 -0.00000 0.00000 -0.00000 -0.00000 2.11414 A38 2.18037 0.00000 0.00000 0.00001 0.00001 2.18038 A39 2.07458 0.00000 0.00000 0.00000 0.00000 2.07459 A40 2.04855 -0.00000 0.00000 -0.00000 -0.00000 2.04855 A41 2.16002 0.00000 0.00000 0.00000 0.00000 2.16002 A42 2.12733 0.00000 0.00000 0.00000 0.00000 2.12733 A43 2.06257 -0.00000 0.00000 -0.00000 -0.00000 2.06257 A44 2.09326 0.00000 0.00000 0.00000 0.00000 2.09326 A45 2.00324 -0.00002 0.00000 -0.00004 -0.00004 2.00321 A46 2.07570 0.00001 0.00000 0.00003 0.00003 2.07572 A47 2.20422 0.00001 0.00000 0.00001 0.00001 2.20423 A48 2.04233 0.00000 0.00000 0.00000 0.00000 2.04233 A49 2.11491 -0.00000 0.00000 -0.00000 -0.00000 2.11491 A50 2.12595 -0.00000 0.00000 -0.00000 -0.00000 2.12595 A51 2.06721 0.00000 0.00000 0.00000 0.00000 2.06721 A52 2.12494 0.00000 0.00000 0.00000 0.00000 2.12494 A53 2.09104 -0.00000 0.00000 -0.00000 -0.00000 2.09104 A54 1.92546 0.00000 0.00000 0.00000 0.00000 1.92546 A55 2.13947 -0.00000 0.00000 -0.00000 -0.00000 2.13947 A56 2.21823 -0.00000 0.00000 -0.00000 -0.00000 2.21823 A57 1.92141 0.00001 0.00000 0.00002 0.00002 1.92143 A58 2.10992 -0.00000 0.00000 -0.00001 -0.00001 2.10991 A59 2.25182 -0.00001 0.00000 -0.00002 -0.00002 2.25181 A60 2.06681 0.00000 0.00000 0.00000 0.00000 2.06681 A61 2.08225 0.00000 0.00000 0.00000 0.00000 2.08225 A62 2.13413 -0.00000 0.00000 -0.00000 -0.00000 2.13413 A63 2.11847 0.00002 0.00000 0.00004 0.00004 2.11851 A64 2.08474 0.00003 0.00000 0.00007 0.00007 2.08481 A65 2.07998 -0.00005 0.00000 -0.00011 -0.00011 2.07987 A66 2.00136 -0.00000 0.00000 -0.00000 -0.00000 2.00136 A67 2.12466 0.00000 0.00000 0.00000 0.00000 2.12466 A68 2.15715 -0.00000 0.00000 -0.00000 -0.00000 2.15715 A69 2.10630 -0.00001 0.00000 -0.00001 -0.00001 2.10629 A70 2.09969 -0.00001 0.00000 -0.00002 -0.00002 2.09967 A71 2.07712 0.00001 0.00000 0.00003 0.00003 2.07715 A72 2.10536 -0.00001 0.00000 -0.00001 -0.00001 2.10534 A73 2.07630 -0.00001 0.00000 -0.00001 -0.00001 2.07629 A74 2.10152 0.00001 0.00000 0.00003 0.00003 2.10155 A75 2.08704 0.00005 0.00000 0.00011 0.00011 2.08715 A76 2.10303 -0.00003 0.00000 -0.00005 -0.00005 2.10297 A77 2.09310 -0.00003 0.00000 -0.00006 -0.00006 2.09305 A78 2.08773 0.00005 0.00000 0.00011 0.00011 2.08784 A79 2.10331 -0.00003 0.00000 -0.00005 -0.00005 2.10325 A80 2.09215 -0.00003 0.00000 -0.00006 -0.00006 2.09209 A81 2.09995 -0.00004 0.00000 -0.00009 -0.00009 2.09986 A82 2.09098 0.00002 0.00000 0.00005 0.00005 2.09103 A83 2.09225 0.00002 0.00000 0.00004 0.00004 2.09230 A84 3.14138 0.00000 0.00000 0.00000 0.00000 3.14138 A85 3.14154 0.00000 0.00000 0.00000 0.00000 3.14154 D1 0.00632 0.00000 0.00000 0.00000 0.00000 0.00633 D2 -3.13700 0.00000 0.00000 0.00000 0.00000 -3.13700 D3 -0.00626 -0.00000 0.00000 -0.00000 -0.00000 -0.00627 D4 3.12697 -0.00000 0.00000 -0.00000 -0.00000 3.12697 D5 -2.89491 -0.00000 0.00000 -0.00000 -0.00000 -2.89491 D6 -0.81597 -0.00000 0.00000 -0.00001 -0.00001 -0.81597 D7 1.30652 -0.00000 0.00000 -0.00001 -0.00001 1.30651 D8 3.02902 -0.00000 0.00000 -0.00000 -0.00000 3.02902 D9 0.01432 0.00000 0.00000 0.00000 0.00000 0.01432 D10 -1.02091 0.00000 0.00000 0.00000 0.00000 -1.02091 D11 1.05582 0.00000 0.00000 0.00000 0.00000 1.05582 D12 3.12573 0.00000 0.00000 0.00000 0.00000 3.12573 D13 1.96507 -0.00000 0.00000 -0.00000 -0.00000 1.96507 D14 -2.24138 -0.00000 0.00000 -0.00000 -0.00000 -2.24138 D15 -0.17147 -0.00000 0.00000 -0.00000 -0.00000 -0.17147 D16 -0.02018 -0.00000 0.00000 -0.00000 -0.00000 -0.02018 D17 3.12804 0.00000 0.00000 0.00000 0.00000 3.12804 D18 -3.01907 0.00000 0.00000 0.00000 0.00000 -3.01907 D19 0.12916 0.00000 0.00000 0.00000 0.00000 0.12916 D20 -0.00444 -0.00000 0.00000 -0.00000 -0.00000 -0.00444 D21 3.13896 -0.00000 0.00000 -0.00000 -0.00000 3.13896 D22 -0.00061 -0.00000 0.00000 -0.00000 -0.00000 -0.00061 D23 -3.13510 -0.00000 0.00000 -0.00000 -0.00000 -3.13510 D24 -0.00425 -0.00000 0.00000 -0.00000 -0.00000 -0.00425 D25 3.13204 -0.00000 0.00000 -0.00000 -0.00000 3.13204 D26 0.01622 0.00000 0.00000 0.00000 0.00000 0.01622 D27 -3.13238 -0.00000 0.00000 -0.00000 -0.00000 -3.13238 D28 -0.00733 -0.00000 0.00000 -0.00000 -0.00000 -0.00733 D29 3.13968 0.00000 0.00000 0.00000 0.00000 3.13968 D30 -0.92448 0.00000 0.00000 0.00001 0.00001 -0.92447 D31 1.22745 0.00001 0.00000 0.00001 0.00001 1.22747 D32 -3.00591 0.00000 0.00000 0.00001 0.00001 -3.00590 D33 -2.99053 0.00000 0.00000 0.00001 0.00001 -2.99052 D34 -0.83860 0.00001 0.00000 0.00001 0.00001 -0.83859 D35 1.21122 0.00000 0.00000 0.00001 0.00001 1.21123 D36 1.16948 0.00000 0.00000 0.00001 0.00001 1.16948 D37 -2.96178 0.00000 0.00000 0.00001 0.00001 -2.96177 D38 -0.91196 0.00000 0.00000 0.00001 0.00001 -0.91195 D39 1.29111 0.00000 0.00000 0.00000 0.00000 1.29111 D40 -0.78936 0.00000 0.00000 0.00000 0.00000 -0.78936 D41 -2.90031 0.00000 0.00000 0.00000 0.00000 -2.90030 D42 -2.94455 0.00000 0.00000 0.00000 0.00000 -2.94454 D43 1.25817 0.00000 0.00000 0.00000 0.00000 1.25817 D44 -0.85278 0.00000 0.00000 0.00001 0.00001 -0.85277 D45 -0.83206 0.00000 0.00000 0.00001 0.00001 -0.83206 D46 -2.91253 0.00000 0.00000 0.00000 0.00000 -2.91253 D47 1.25970 0.00000 0.00000 0.00001 0.00001 1.25971 D48 -3.04126 0.00000 0.00000 0.00001 0.00001 -3.04125 D49 0.10200 0.00000 0.00000 0.00001 0.00001 0.10201 D50 1.18401 0.00000 0.00000 0.00000 0.00000 1.18401 D51 -1.95592 0.00000 0.00000 0.00000 0.00000 -1.95591 D52 -0.93485 0.00000 0.00000 0.00001 0.00001 -0.93485 D53 2.20841 0.00000 0.00000 0.00001 0.00001 2.20842 D54 1.10722 -0.00000 0.00000 -0.00000 -0.00000 1.10722 D55 -0.99367 -0.00000 0.00000 -0.00000 -0.00000 -0.99368 D56 -3.08665 -0.00000 0.00000 -0.00000 -0.00000 -3.08665 D57 -1.06056 -0.00000 0.00000 -0.00000 -0.00000 -1.06056 D58 3.12173 -0.00000 0.00000 -0.00000 -0.00000 3.12173 D59 1.02876 -0.00000 0.00000 -0.00000 -0.00000 1.02875 D60 -3.12728 -0.00000 0.00000 -0.00000 -0.00000 -3.12728 D61 1.05501 -0.00000 0.00000 -0.00000 -0.00000 1.05500 D62 -1.03797 -0.00000 0.00000 -0.00000 -0.00000 -1.03797 D63 1.85969 0.00000 0.00000 0.00001 0.00001 1.85970 D64 -1.28383 0.00000 0.00000 0.00001 0.00001 -1.28382 D65 -2.26036 0.00000 0.00000 0.00001 0.00001 -2.26035 D66 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0.00000 0.00000 0.00000 0.00000 0.00797 D104 -3.12068 0.00000 0.00000 0.00000 0.00000 -3.12068 D105 3.13512 -0.00000 0.00000 -0.00000 -0.00000 3.13511 D106 -0.00378 -0.00000 0.00000 -0.00000 -0.00000 -0.00378 D107 -0.00637 -0.00000 0.00000 -0.00000 -0.00000 -0.00637 D108 3.13793 -0.00000 0.00000 -0.00000 -0.00000 3.13793 D109 -0.00426 -0.00000 0.00000 -0.00000 -0.00000 -0.00426 D110 -3.13942 0.00000 0.00000 0.00000 0.00000 -3.13942 D111 3.12455 -0.00000 0.00000 -0.00000 -0.00000 3.12455 D112 -0.01061 -0.00000 0.00000 -0.00000 -0.00000 -0.01061 D113 0.00110 -0.00000 0.00000 -0.00000 -0.00000 0.00110 D114 -3.13891 -0.00000 0.00000 -0.00000 -0.00000 -3.13891 D115 3.13995 -0.00000 0.00000 -0.00000 -0.00000 3.13995 D116 -0.00005 -0.00000 0.00000 -0.00000 -0.00000 -0.00005 D117 -0.00112 0.00000 0.00000 0.00000 0.00000 -0.00112 D118 -3.13965 0.00000 0.00000 0.00000 0.00000 -3.13965 D119 3.13408 -0.00000 0.00000 -0.00000 -0.00000 3.13408 D120 -0.00445 0.00000 0.00000 0.00000 0.00000 -0.00445 D121 0.00269 0.00000 0.00000 0.00000 0.00000 0.00269 D122 3.14122 -0.00000 0.00000 -0.00000 -0.00000 3.14122 D123 -3.14048 0.00000 0.00000 0.00000 0.00000 -3.14048 D124 -0.00195 -0.00000 0.00000 -0.00000 -0.00000 -0.00195 Item Value Threshold Converged? Maximum Force 0.023292 0.000002 NO RMS Force 0.001445 0.000001 NO Maximum Displacement 0.044400 0.000006 NO RMS Displacement 0.003137 0.000004 NO Predicted change in Energy=-7.323372D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.753931 -1.552844 2.612775 2 9 0 -3.555272 -0.921032 1.741708 3 9 0 -6.940059 -0.985220 -1.488306 4 8 0 -0.784356 0.305523 -1.223645 5 7 0 -2.200999 2.003584 0.785353 6 7 0 1.568024 -1.039110 0.239265 7 7 0 -1.992034 2.742684 -0.323577 8 7 0 -3.826293 3.466244 0.768536 9 7 0 8.709439 0.786559 -1.737595 10 6 0 -1.506638 -0.180412 -0.118386 11 6 0 -0.868214 -1.539735 0.287634 12 6 0 -1.385559 0.832435 1.045600 13 6 0 -2.976805 -0.397477 -0.489755 14 6 0 -0.781232 -2.489353 -0.909793 15 6 0 0.497090 -1.352111 0.898352 16 6 0 -3.934949 -0.762316 0.454008 17 6 0 -3.421394 -0.238970 -1.802967 18 6 0 2.666947 -0.933772 1.068200 19 6 0 -5.270627 -0.965845 0.154782 20 6 0 -4.753411 -0.434294 -2.156973 21 6 0 -3.303676 2.437654 1.414650 22 6 0 2.412616 -1.174556 2.390925 23 6 0 -5.653261 -0.794426 -1.167039 24 6 0 3.971741 -0.574752 0.481210 25 6 0 -2.990420 3.608633 -0.288877 26 6 0 5.155069 -0.658491 1.226809 27 6 0 4.032377 -0.140555 -0.849085 28 6 0 6.371957 -0.308443 0.663671 29 6 0 5.245080 0.210447 -1.423172 30 6 0 6.418296 0.128325 -0.665635 31 6 0 7.679124 0.490576 -1.255694 32 1 0 -1.521396 -1.972961 1.052463 33 1 0 -0.340674 1.141472 1.128561 34 1 0 -1.715370 0.405124 1.992477 35 1 0 -0.120091 -2.068644 -1.668061 36 1 0 -1.770061 -2.646919 -1.346433 37 1 0 -0.382650 -3.454886 -0.591350 38 1 0 -1.022563 1.242023 -1.340290 39 1 0 -2.695645 0.036203 -2.559193 40 1 0 -5.980866 -1.244656 0.922875 41 1 0 -5.095794 -0.312247 -3.177355 42 1 0 -3.672100 1.983280 2.323911 43 1 0 3.091276 -1.143718 3.230317 44 1 0 -3.111943 4.366620 -1.049180 45 1 0 5.131951 -1.010827 2.252296 46 1 0 3.115660 -0.080327 -1.423684 47 1 0 7.285928 -0.376329 1.242774 48 1 0 5.289447 0.548661 -2.452328 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.441528 0.000000 3 F 8.737194 4.679092 0.000000 4 O 4.531884 4.239779 6.295136 0.000000 5 N 4.971847 3.361852 6.046584 2.987701 0.000000 6 N 2.561293 5.340359 8.681872 3.079259 4.874601 7 N 5.883371 4.486862 6.303714 2.865024 1.348948 8 N 7.040661 4.502077 5.882551 4.817916 2.186604 9 N 9.364221 12.862525 15.751449 9.519858 11.264283 10 C 3.801708 2.864501 5.660960 1.406919 2.463477 11 C 2.835103 3.117275 6.350492 2.386623 3.818265 12 C 3.566933 2.875216 6.370010 2.405941 1.450607 13 C 4.987881 2.363929 4.129156 2.416534 2.827167 14 C 3.955030 4.145525 6.366180 2.812444 5.007568 15 C 1.745138 4.161576 7.819331 2.982067 4.307336 16 C 5.222145 1.351857 3.585103 3.725725 3.281246 17 C 6.217587 3.612181 3.610666 2.754279 3.635631 18 C 2.535467 6.258576 9.941476 4.324338 5.692535 19 C 6.533115 2.337260 2.342460 4.862413 4.317145 20 C 7.371056 4.107573 2.352034 4.143890 4.595143 21 C 5.815819 3.383938 5.776375 4.225346 1.341763 22 C 1.715679 6.008447 10.127034 5.047413 5.827854 23 C 7.477587 3.588649 1.339949 4.991926 4.853742 24 C 3.981775 7.639678 11.095714 5.128535 6.696494 25 C 7.005755 4.996018 6.175902 4.080569 2.086466 26 C 4.700083 8.729495 12.400432 6.496985 7.835385 27 C 4.972650 8.055666 11.023449 4.851824 6.791443 28 C 6.075340 10.004364 13.501808 7.426422 8.880082 29 C 6.290349 9.420345 12.243835 6.033486 7.971011 30 C 6.757169 10.313510 13.429908 7.226408 8.939474 31 C 8.191393 11.712758 14.695326 8.465564 10.201563 32 H 2.790732 2.391289 6.065728 3.303844 4.043034 33 H 3.265025 3.868270 7.410985 2.535456 2.078903 34 H 3.211831 2.281844 6.430108 3.349648 2.061082 35 H 4.399491 4.974334 6.907828 2.505079 5.189649 36 H 4.821086 3.962610 5.432334 3.115061 5.133946 37 H 3.895639 4.682852 7.064234 3.834298 5.915793 38 H 5.156931 4.537855 6.324498 0.973335 2.546968 39 H 6.416689 4.489210 4.495015 2.347179 3.911682 40 H 6.950413 2.580451 2.607902 5.832179 4.985717 41 H 8.323699 5.190473 2.589806 4.773585 5.426414 42 H 5.672510 2.964395 5.833057 4.872277 2.128782 43 H 2.451922 6.814847 11.086849 6.079358 6.625068 44 H 7.962095 5.995403 6.594656 4.684080 3.127182 45 H 4.426148 8.702678 12.638283 6.986962 8.062924 46 H 4.902966 7.431542 10.096558 3.924158 6.122858 47 H 6.777026 10.866336 14.498561 8.466265 9.791579 48 H 7.116355 9.898433 12.362967 6.201602 8.288918 6 7 8 9 10 6 N 0.000000 7 N 5.224249 0.000000 8 N 7.048191 2.254053 0.000000 9 N 7.631569 10.970297 13.061622 0.000000 10 C 3.212292 2.970220 4.411976 10.388700 0.000000 11 C 2.487614 4.469414 5.834494 10.062040 1.555698 12 C 3.588386 2.427243 3.601513 10.471737 1.547702 13 C 4.647434 3.295148 4.151297 11.812170 1.531805 14 C 2.990409 5.402212 6.896253 10.074210 2.546320 15 C 1.295865 4.945321 6.474954 8.886215 2.534079 16 C 5.514113 4.082227 4.241633 12.926046 2.561824 17 C 5.450251 3.622420 4.528265 12.174280 2.550987 18 C 1.380529 6.095858 7.849337 6.880679 4.403901 19 C 6.839566 4.973046 4.701723 14.215986 3.854756 20 C 6.787363 4.591267 4.963098 13.524596 3.842113 21 C 6.099416 2.198836 1.322342 12.529074 3.526162 22 C 2.315453 6.489548 7.943119 7.780786 4.758730 23 C 7.361014 5.160151 5.023701 14.460713 4.321016 24 C 2.460085 6.871658 8.787578 5.405742 5.525183 25 C 6.531452 1.322061 1.355390 12.122277 4.072781 26 C 3.739920 8.065530 9.893852 4.848651 6.812961 27 C 2.839884 6.699459 8.796839 4.850145 5.587145 28 C 4.877680 8.957700 10.874905 3.525469 7.918350 29 C 4.224433 7.745784 9.884008 3.525982 6.887738 30 C 5.070195 8.813940 10.869689 2.613754 7.949803 31 C 6.474595 9.973572 12.055153 1.175323 9.280189 32 H 3.328346 4.934805 5.914230 10.957617 2.141106 33 H 3.031322 2.720217 4.205202 9.499756 2.159103 34 H 3.992523 3.302247 3.914649 11.078609 2.200491 35 H 2.747283 5.334856 7.092808 9.279958 2.808812 36 H 4.030174 5.490294 6.787632 11.034568 2.767878 37 H 3.214192 6.408721 7.849204 10.098011 3.494170 38 H 3.796012 2.055617 4.153938 9.750752 1.936673 39 H 5.212153 3.580235 4.910939 11.459232 2.723637 40 H 7.582567 5.776098 5.182526 15.066818 4.715460 41 H 7.523835 5.206724 5.608804 13.923532 4.717702 42 H 6.398398 3.226222 2.154564 13.085507 3.916070 43 H 3.358219 7.319449 8.669767 7.744023 5.769105 44 H 7.265267 2.101871 2.150597 12.370765 4.911098 45 H 4.093247 8.454297 10.124023 5.652278 7.097928 46 H 2.465733 5.938701 8.097820 5.669251 4.804108 47 H 5.843007 9.912734 11.767401 3.501613 8.899458 48 H 4.859494 7.897169 10.098661 3.501969 7.222576 11 12 13 14 15 11 C 0.000000 12 C 2.543491 0.000000 13 C 2.520961 2.530230 0.000000 14 C 1.530742 3.901672 3.061522 0.000000 15 C 1.507394 2.887610 3.860844 2.489341 0.000000 16 C 3.168110 3.064735 1.393497 3.845586 4.493135 17 C 3.547017 3.661539 1.395461 3.582239 4.887814 18 C 3.670673 4.420724 5.879352 4.268750 2.216333 19 C 4.441648 4.372770 2.449508 4.858916 5.828264 20 C 4.721531 4.817001 2.436657 4.642943 6.143709 21 C 4.798048 2.528260 3.430972 6.003428 5.392096 22 C 3.914210 4.501561 6.160198 4.777458 2.434859 23 C 5.056504 5.075010 2.789211 5.164845 6.511811 24 C 4.939011 5.567708 7.018297 5.309552 3.584898 25 C 5.598376 3.473281 4.011167 6.515480 6.179096 26 C 6.159430 6.710850 8.315173 6.569383 4.720779 27 C 5.221650 5.821561 7.023088 5.356432 4.125489 28 C 7.353745 7.850257 9.420068 7.642007 5.971464 29 C 6.585011 7.102611 8.297002 6.623362 5.511304 30 C 7.535540 8.020240 9.411447 7.664532 6.300669 31 C 8.919698 9.358488 10.720267 8.976483 7.721206 32 H 1.095123 2.808691 2.641742 2.159850 2.117426 33 H 2.859078 1.092782 3.454924 4.187107 2.640606 34 H 2.721514 1.089930 2.897734 4.204019 3.029845 35 H 2.159670 4.169127 3.513121 1.090447 2.735107 36 H 2.170106 4.239761 2.692605 1.092366 3.443191 37 H 2.162450 4.697505 4.010949 1.092030 2.723017 38 H 3.226785 2.447856 2.688947 3.763872 3.748386 39 H 3.731958 3.917249 2.133004 3.572664 4.906689 40 H 5.160408 5.044424 3.426020 5.651914 6.478894 41 H 5.602259 5.736679 3.423532 5.338264 6.998075 42 H 4.941643 2.861257 3.750754 6.230441 5.526228 43 H 4.949119 5.359125 7.156635 5.826454 3.494465 44 H 6.458051 4.456340 4.798733 7.242651 7.037179 45 H 6.335742 6.879802 8.581782 6.866628 4.840617 46 H 4.574902 5.214544 6.171786 4.610125 3.723734 47 H 8.291915 8.757550 10.407969 8.612636 6.867249 48 H 7.055890 7.541335 8.548555 6.961472 6.148714 16 17 18 19 20 16 C 0.000000 17 C 2.373092 0.000000 18 C 6.632620 6.767145 0.000000 19 C 1.383834 2.789407 7.990021 0.000000 20 C 2.755848 1.392027 8.106351 2.427812 0.000000 21 C 3.400168 4.187031 6.865484 4.127949 4.806902 22 C 6.649298 7.245670 1.368307 8.004756 8.519583 23 C 2.362503 2.386246 8.616355 1.386725 1.385422 24 C 7.908960 7.745234 1.475107 9.256396 9.116359 25 C 4.533123 4.157193 7.381118 5.130499 4.789904 26 C 9.123399 9.105562 2.508323 10.485172 10.472736 27 C 8.097093 7.515203 2.483863 9.393335 8.887458 28 C 10.319024 10.099448 3.779124 11.672228 11.478052 29 C 9.420350 8.686426 3.763369 10.698304 10.046093 30 C 10.451627 9.912009 4.266949 11.768654 11.284842 31 C 11.805909 11.137919 5.705363 13.107504 12.499424 32 H 2.765691 3.843202 4.315365 3.984576 4.807691 33 H 4.122892 4.471053 3.654595 5.449171 5.722763 34 H 2.942164 4.210792 4.674573 4.230429 5.210781 35 H 4.556622 3.776839 4.067264 5.573773 4.937387 36 H 3.388223 2.955257 5.334076 4.163367 3.801718 37 H 4.578377 4.587385 4.290707 5.535735 5.538835 38 H 3.964702 2.856886 4.914000 5.015572 4.170879 39 H 3.354532 1.083656 6.546466 3.873022 2.148849 40 H 2.153664 3.872018 8.654619 1.082655 3.413033 41 H 3.838869 2.167470 8.869677 3.400132 1.083191 42 H 3.332255 4.693865 7.090100 3.994714 5.205018 43 H 7.564469 8.280543 2.213342 8.911340 9.542813 44 H 5.407670 4.677115 8.122378 5.877467 5.193303 45 H 9.246852 9.497402 2.735739 10.612032 10.839484 46 H 7.328159 6.549969 2.671928 8.579365 7.911085 47 H 11.255186 11.132931 4.655772 12.617382 12.510289 48 H 9.759863 8.770449 4.633491 10.982072 10.095168 21 22 23 24 25 21 C 0.000000 22 C 6.832069 0.000000 23 C 4.757311 8.823944 0.000000 24 C 7.929539 2.537252 9.767581 0.000000 25 C 2.090772 7.697599 5.220040 8.158764 0.000000 26 C 9.009537 3.023663 11.071088 1.401140 9.319584 27 C 8.098724 3.767021 9.712890 1.400674 7.980597 28 C 10.085777 4.405671 12.173478 2.421828 10.193377 29 C 9.278735 4.948578 10.947567 2.421694 8.980967 30 C 10.206729 5.204376 12.117152 2.791989 10.038846 31 C 11.469252 6.618656 13.394461 4.230419 11.157786 32 H 4.770873 4.231476 4.836057 5.697006 5.925489 33 H 3.246739 3.812893 6.102546 4.686300 3.888081 34 H 2.643441 4.437839 5.189263 5.965510 4.134344 35 H 6.320209 4.867172 5.700055 4.857382 6.509410 36 H 5.985686 5.799180 4.306177 6.372005 6.460622 37 H 6.875933 4.680533 5.932016 5.329754 7.535600 38 H 3.771300 5.618032 5.061670 5.617972 3.252502 39 H 4.682744 7.215535 3.372763 7.353322 4.243051 40 H 4.579148 8.521187 2.162816 9.984900 5.827995 41 H 5.644480 9.387520 2.141176 9.781318 5.305582 42 H 1.081179 6.855668 4.881330 8.268457 3.151685 43 H 7.551045 1.079865 9.794166 2.942199 8.482723 44 H 3.134985 8.547497 5.754005 8.771421 1.080450 45 H 9.151693 2.727785 11.316337 2.161711 9.683485 46 H 7.456825 4.030242 8.801692 2.146148 7.223602 47 H 10.958456 5.069970 13.168319 3.406346 11.127858 48 H 9.610597 5.890903 11.099492 3.406472 9.088462 26 27 28 29 30 26 C 0.000000 27 C 2.416202 0.000000 28 C 1.385812 2.791103 0.000000 29 C 2.790261 1.386877 2.427759 0.000000 30 C 2.407523 2.408020 1.399989 1.398943 0.000000 31 C 3.722100 3.723227 2.455826 2.455828 1.438431 32 H 6.806865 6.149633 8.076311 7.528695 8.390826 33 H 5.783831 4.967721 6.883153 6.211183 7.066065 34 H 6.994316 6.434970 8.226771 7.755800 8.561466 35 H 6.180300 4.650939 7.119127 5.834320 6.970081 36 H 7.650676 6.340150 8.706403 7.575133 8.672638 37 H 6.464662 5.526634 7.556448 6.767418 7.687508 38 H 6.954501 5.263575 7.816568 6.352510 7.553931 39 H 8.743575 6.944205 9.629488 8.023467 9.309026 40 H 11.155492 10.228583 12.390961 11.560413 12.575677 41 H 11.162290 9.421986 12.093916 10.501621 11.793095 42 H 9.279089 8.598694 10.435108 9.833599 10.686175 43 H 2.916973 4.305059 4.248320 5.303546 5.278788 44 H 9.938579 8.449614 10.711416 9.340958 10.437227 45 H 1.084573 3.403675 2.134171 3.874710 3.386247 46 H 3.393903 1.083588 3.874605 2.149182 3.394934 47 H 2.149519 3.875185 1.084118 3.408319 2.156267 48 H 3.874445 2.150729 3.408212 1.084214 2.154822 31 32 33 34 35 31 C 0.000000 32 H 9.800315 0.000000 33 H 8.391990 3.331605 0.000000 34 H 9.940545 2.564477 1.782793 0.000000 35 H 8.218723 3.061709 4.263167 4.697231 0.000000 36 H 9.956867 2.504148 4.745593 4.523967 1.777709 37 H 9.000013 2.488968 4.907786 4.832389 1.774799 38 H 8.734483 4.038592 2.563261 3.505384 3.447087 39 H 10.466202 4.296471 4.512985 4.670625 3.443541 40 H 13.941037 4.520409 6.127616 4.696837 6.460696 41 H 12.943563 5.781492 6.577642 6.218444 5.488216 42 H 11.995500 4.679098 3.638118 2.535590 6.706019 43 H 6.621448 5.167924 4.627931 5.199520 5.929795 44 H 11.467933 6.865641 4.777454 5.186091 7.123680 45 H 4.587842 6.828787 5.987052 6.997016 6.638684 46 H 4.602104 5.587097 4.466877 5.936722 3.805680 47 H 2.673662 8.952900 7.777006 9.066206 8.135478 48 H 2.673175 8.064101 6.698690 8.297250 6.060401 36 37 38 39 40 36 H 0.000000 37 H 1.774224 0.000000 38 H 3.960134 4.799100 0.000000 39 H 3.086525 4.627100 2.395606 0.000000 40 H 4.984675 6.206289 5.990848 4.955611 0.000000 41 H 4.456845 6.227144 4.730937 2.502850 4.297049 42 H 6.207087 6.992344 4.582126 5.346894 4.208666 43 H 6.843892 5.658163 6.595899 8.270374 9.361530 44 H 7.146939 8.296662 3.770060 4.604992 6.603494 45 H 7.953956 6.668627 7.473959 9.247592 11.194496 46 H 5.519386 4.931389 4.345165 5.922349 9.466192 47 H 9.688680 8.464551 8.849990 10.689104 13.299029 48 H 7.827604 7.187790 6.446616 8.002232 11.900754 41 42 43 44 45 41 H 0.000000 42 H 6.128644 0.000000 43 H 10.429656 7.506194 0.000000 44 H 5.509681 4.167952 9.335837 0.000000 45 H 11.600685 9.299523 2.266835 10.381641 0.000000 46 H 8.399828 8.023504 4.774005 7.661503 4.294659 47 H 13.147193 11.261217 4.704713 11.656087 2.461979 48 H 10.446054 10.255726 6.323651 9.334291 4.958861 46 47 48 46 H 0.000000 47 H 4.958705 0.000000 48 H 2.485777 4.300620 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2892912 0.0617369 0.0598291 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3107.4318138599 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : TetraHydroFuran, Eps= 7.425700 Eps(inf)= 1.974025 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-44069.chk" B after Tr= 0.000428 0.000145 -0.000221 Rot= 1.000000 -0.000005 -0.000012 -0.000010 Ang= -0.00 deg. ExpMin= 1.17D-01 ExpMax= 2.19D+04 ExpMxC= 3.30D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 1009 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 1009 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= 41359107. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 1896. Iteration 1 A*A^-1 deviation from orthogonality is 2.66D-15 for 3497 808. Iteration 1 A^-1*A deviation from unit magnitude is 3.11D-15 for 1896. Iteration 1 A^-1*A deviation from orthogonality is 2.22D-15 for 2143 1067. Error on total polarization charges = 0.00946 SCF Done: E(RM062X) = -1794.87932470 A.U. after 10 cycles NFock= 10 Conv=0.84D-08 -V/T= 2.0070 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000038703 0.000000745 0.000002627 2 9 0.000002023 -0.000003067 -0.000000153 3 9 0.000002776 0.000001675 0.000001052 4 8 0.000004053 -0.000002128 0.000004957 5 7 0.000006407 0.000002021 0.000010347 6 7 0.000003348 0.000006534 -0.000011966 7 7 -0.000000054 -0.000001003 0.000000936 8 7 0.000000958 -0.000004032 0.000006017 9 7 -0.035992120 -0.010336303 0.016835555 10 6 0.000001145 0.000003503 -0.000005023 11 6 -0.000001218 -0.000002169 -0.000003981 12 6 -0.000001412 -0.000002099 -0.000001435 13 6 -0.000002554 0.000004845 0.000005122 14 6 0.000006482 -0.000002752 -0.000001669 15 6 0.000019354 0.000001358 -0.000018654 16 6 -0.000001796 0.000001942 0.000000019 17 6 0.000000888 -0.000003514 -0.000001551 18 6 0.000013549 0.000001568 -0.000043721 19 6 0.000000841 -0.000000355 0.000000354 20 6 0.000000621 0.000002463 0.000000242 21 6 -0.000005141 -0.000003099 0.000001809 22 6 -0.000011990 -0.000002650 0.000027413 23 6 -0.000002665 0.000000304 -0.000000209 24 6 -0.000100229 -0.000023397 0.000046858 25 6 0.000000272 -0.000000722 0.000004072 26 6 0.000168530 0.000018013 -0.000007612 27 6 0.000101797 0.000057746 -0.000114531 28 6 -0.000012392 -0.000137548 0.000418221 29 6 -0.000373760 0.000029356 -0.000246131 30 6 0.000899888 0.000257823 -0.000414871 31 6 0.035218663 0.010119242 -0.016475512 32 1 -0.000004997 0.000001609 -0.000005228 33 1 0.000000137 0.000001865 -0.000000431 34 1 0.000002181 -0.000003111 0.000002038 35 1 -0.000001871 0.000002994 -0.000003443 36 1 0.000000595 0.000001263 0.000000131 37 1 0.000001294 0.000001052 -0.000004600 38 1 -0.000004156 0.000002214 -0.000000898 39 1 -0.000000968 0.000003219 0.000000424 40 1 0.000000344 -0.000001385 -0.000000181 41 1 -0.000000304 0.000003150 0.000000755 42 1 0.000000817 -0.000002022 0.000003986 43 1 0.000001693 -0.000003618 0.000003325 44 1 -0.000000393 0.000000931 0.000005796 45 1 0.000019650 0.000002200 -0.000013121 46 1 0.000013119 0.000005950 -0.000010877 47 1 -0.000009528 -0.000000867 -0.000006775 48 1 -0.000002579 0.000000254 0.000010517 ------------------------------------------------------------------- Cartesian Forces: Max 0.035992120 RMS 0.004788167 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.041057945 RMS 0.002547139 Search for a local minimum. Step number 251 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 63 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Use linear search instead of GDIIS. Skip linear search -- no minimum in search direction. Steepest descent instead of Quadratic search. Steepest descent step scaled to max of 0.05000. Iteration 1 RMS(Cart)= 0.00313857 RMS(Int)= 0.00000014 Iteration 2 RMS(Cart)= 0.00000028 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29783 0.00002 0.00000 0.00002 0.00002 3.29786 R2 3.24216 -0.00004 0.00000 -0.00005 -0.00005 3.24212 R3 2.55464 0.00000 0.00000 0.00000 0.00000 2.55464 R4 2.53214 -0.00000 0.00000 -0.00000 -0.00000 2.53213 R5 2.65869 -0.00000 0.00000 -0.00000 -0.00000 2.65869 R6 1.83934 0.00000 0.00000 0.00000 0.00000 1.83934 R7 2.54914 0.00000 0.00000 0.00000 0.00000 2.54914 R8 2.74125 -0.00000 0.00000 -0.00001 -0.00001 2.74124 R9 2.53556 0.00000 0.00000 0.00000 0.00000 2.53557 R10 2.44883 -0.00002 0.00000 -0.00003 -0.00003 2.44880 R11 2.60882 -0.00002 0.00000 -0.00002 -0.00002 2.60880 R12 2.49833 -0.00000 0.00000 -0.00000 -0.00000 2.49833 R13 2.49886 -0.00000 0.00000 -0.00000 -0.00000 2.49886 R14 2.56132 0.00000 0.00000 0.00000 0.00000 2.56132 R15 2.22104 -0.04106 0.00000 -0.05000 -0.05000 2.17104 R16 2.93984 -0.00000 0.00000 -0.00000 -0.00000 2.93984 R17 2.92473 0.00000 0.00000 0.00000 0.00000 2.92473 R18 2.89469 -0.00000 0.00000 -0.00000 -0.00000 2.89469 R19 2.89268 0.00000 0.00000 0.00000 0.00000 2.89268 R20 2.84856 -0.00000 0.00000 -0.00001 -0.00001 2.84856 R21 2.06948 -0.00000 0.00000 -0.00000 -0.00000 2.06948 R22 2.06506 0.00000 0.00000 0.00000 0.00000 2.06506 R23 2.05967 0.00000 0.00000 0.00000 0.00000 2.05967 R24 2.63333 -0.00000 0.00000 -0.00000 -0.00000 2.63333 R25 2.63704 0.00000 0.00000 0.00000 0.00000 2.63704 R26 2.06065 0.00000 0.00000 0.00000 0.00000 2.06065 R27 2.06427 -0.00000 0.00000 -0.00000 -0.00000 2.06427 R28 2.06364 -0.00000 0.00000 -0.00000 -0.00000 2.06364 R29 2.61507 -0.00000 0.00000 -0.00000 -0.00000 2.61507 R30 2.63055 -0.00000 0.00000 -0.00000 -0.00000 2.63055 R31 2.04781 -0.00000 0.00000 -0.00000 -0.00000 2.04781 R32 2.58572 0.00001 0.00000 0.00002 0.00002 2.58574 R33 2.78755 -0.00008 0.00000 -0.00010 -0.00010 2.78745 R34 2.62053 0.00000 0.00000 0.00000 0.00000 2.62053 R35 2.04592 -0.00000 0.00000 -0.00000 -0.00000 2.04592 R36 2.61807 0.00000 0.00000 0.00000 0.00000 2.61807 R37 2.04693 -0.00000 0.00000 -0.00000 -0.00000 2.04693 R38 2.04313 0.00000 0.00000 0.00000 0.00000 2.04313 R39 2.04065 0.00000 0.00000 0.00001 0.00001 2.04066 R40 2.64777 0.00013 0.00000 0.00015 0.00015 2.64792 R41 2.64689 0.00012 0.00000 0.00015 0.00015 2.64704 R42 2.04175 -0.00000 0.00000 -0.00000 -0.00000 2.04175 R43 2.61881 -0.00016 0.00000 -0.00019 -0.00019 2.61862 R44 2.04955 -0.00001 0.00000 -0.00002 -0.00002 2.04953 R45 2.62082 -0.00015 0.00000 -0.00019 -0.00019 2.62063 R46 2.04768 -0.00001 0.00000 -0.00001 -0.00001 2.04768 R47 2.64560 0.00030 0.00000 0.00037 0.00037 2.64596 R48 2.04869 -0.00001 0.00000 -0.00001 -0.00001 2.04867 R49 2.64362 0.00031 0.00000 0.00038 0.00038 2.64400 R50 2.04887 -0.00001 0.00000 -0.00001 -0.00001 2.04885 R51 2.71824 -0.00088 0.00000 -0.00107 -0.00107 2.71717 A1 1.56069 0.00000 0.00000 0.00001 0.00001 1.56070 A2 1.87635 -0.00000 0.00000 -0.00000 -0.00000 1.87635 A3 2.09758 -0.00000 0.00000 -0.00000 -0.00000 2.09758 A4 1.91305 0.00000 0.00000 0.00000 0.00000 1.91305 A5 2.26401 0.00000 0.00000 0.00000 0.00000 2.26401 A6 1.95076 -0.00002 0.00000 -0.00003 -0.00003 1.95073 A7 1.79294 -0.00000 0.00000 -0.00000 -0.00000 1.79294 A8 1.79177 0.00000 0.00000 0.00000 0.00000 1.79177 A9 1.87145 -0.00000 0.00000 -0.00000 -0.00000 1.87145 A10 1.90141 -0.00000 0.00000 -0.00000 -0.00000 1.90141 A11 1.92966 0.00000 0.00000 0.00000 0.00000 1.92966 A12 1.92136 0.00000 0.00000 0.00000 0.00000 1.92136 A13 1.91062 -0.00000 0.00000 -0.00000 -0.00000 1.91062 A14 1.92853 -0.00000 0.00000 -0.00000 -0.00000 1.92853 A15 1.94037 0.00000 0.00000 0.00000 0.00000 1.94037 A16 1.94838 -0.00000 0.00000 -0.00000 -0.00000 1.94838 A17 1.85789 0.00000 0.00000 0.00000 0.00000 1.85789 A18 1.92056 -0.00000 0.00000 -0.00000 -0.00000 1.92056 A19 1.91219 -0.00000 0.00000 -0.00000 -0.00000 1.91219 A20 1.88232 0.00000 0.00000 0.00000 0.00000 1.88232 A21 1.92777 -0.00000 0.00000 -0.00000 -0.00000 1.92777 A22 1.89948 -0.00000 0.00000 -0.00000 -0.00000 1.89948 A23 1.87788 0.00000 0.00000 0.00000 0.00000 1.87788 A24 1.89333 0.00000 0.00000 0.00000 0.00000 1.89333 A25 1.95317 0.00000 0.00000 0.00000 0.00000 1.95317 A26 1.91161 -0.00000 0.00000 -0.00000 -0.00000 1.91161 A27 2.13273 -0.00000 0.00000 -0.00000 -0.00000 2.13272 A28 2.11511 0.00000 0.00000 0.00000 0.00000 2.11511 A29 2.03535 0.00000 0.00000 0.00000 0.00000 2.03535 A30 1.91672 0.00000 0.00000 0.00000 0.00000 1.91672 A31 1.92914 -0.00000 0.00000 -0.00000 -0.00000 1.92914 A32 1.91892 0.00000 0.00000 0.00000 0.00000 1.91892 A33 1.90343 0.00000 0.00000 0.00000 0.00000 1.90343 A34 1.89927 -0.00000 0.00000 -0.00000 -0.00000 1.89927 A35 1.89592 0.00000 0.00000 0.00000 0.00000 1.89592 A36 1.98866 0.00001 0.00000 0.00001 0.00001 1.98867 A37 2.11414 0.00000 0.00000 0.00000 0.00000 2.11414 A38 2.18038 -0.00001 0.00000 -0.00001 -0.00001 2.18037 A39 2.07459 -0.00000 0.00000 -0.00000 -0.00000 2.07458 A40 2.04855 0.00000 0.00000 0.00000 0.00000 2.04855 A41 2.16002 -0.00000 0.00000 -0.00000 -0.00000 2.16002 A42 2.12733 -0.00000 0.00000 -0.00000 -0.00000 2.12733 A43 2.06257 0.00000 0.00000 0.00000 0.00000 2.06257 A44 2.09326 0.00000 0.00000 0.00000 0.00000 2.09326 A45 2.00321 0.00003 0.00000 0.00004 0.00004 2.00324 A46 2.07572 -0.00002 0.00000 -0.00003 -0.00003 2.07570 A47 2.20423 -0.00001 0.00000 -0.00001 -0.00001 2.20422 A48 2.04233 -0.00000 0.00000 -0.00000 -0.00000 2.04233 A49 2.11491 0.00000 0.00000 0.00000 0.00000 2.11491 A50 2.12595 0.00000 0.00000 0.00000 0.00000 2.12595 A51 2.06721 -0.00000 0.00000 -0.00000 -0.00000 2.06721 A52 2.12494 -0.00000 0.00000 -0.00000 -0.00000 2.12494 A53 2.09104 0.00000 0.00000 0.00000 0.00000 2.09104 A54 1.92546 -0.00000 0.00000 -0.00000 -0.00000 1.92546 A55 2.13947 0.00000 0.00000 0.00000 0.00000 2.13947 A56 2.21823 0.00000 0.00000 0.00000 0.00000 2.21823 A57 1.92143 -0.00002 0.00000 -0.00002 -0.00002 1.92141 A58 2.10991 0.00001 0.00000 0.00001 0.00001 2.10992 A59 2.25181 0.00001 0.00000 0.00002 0.00002 2.25182 A60 2.06681 -0.00000 0.00000 -0.00000 -0.00000 2.06681 A61 2.08225 -0.00000 0.00000 -0.00000 -0.00000 2.08225 A62 2.13413 0.00000 0.00000 0.00000 0.00000 2.13413 A63 2.11851 -0.00004 0.00000 -0.00004 -0.00004 2.11847 A64 2.08481 -0.00006 0.00000 -0.00007 -0.00007 2.08474 A65 2.07987 0.00009 0.00000 0.00011 0.00011 2.07998 A66 2.00136 0.00000 0.00000 0.00000 0.00000 2.00136 A67 2.12466 -0.00000 0.00000 -0.00000 -0.00000 2.12466 A68 2.15715 0.00000 0.00000 0.00000 0.00000 2.15715 A69 2.10629 0.00001 0.00000 0.00001 0.00001 2.10630 A70 2.09967 0.00001 0.00000 0.00002 0.00002 2.09969 A71 2.07715 -0.00002 0.00000 -0.00003 -0.00003 2.07712 A72 2.10534 0.00001 0.00000 0.00001 0.00001 2.10536 A73 2.07629 0.00001 0.00000 0.00001 0.00001 2.07630 A74 2.10155 -0.00002 0.00000 -0.00003 -0.00003 2.10152 A75 2.08715 -0.00009 0.00000 -0.00011 -0.00011 2.08704 A76 2.10297 0.00004 0.00000 0.00005 0.00005 2.10303 A77 2.09305 0.00005 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0.02103 D103 0.00797 0.00000 0.00000 0.00000 0.00000 0.00797 D104 -3.12068 0.00000 0.00000 0.00000 0.00000 -3.12068 D105 3.13511 -0.00000 0.00000 -0.00000 -0.00000 3.13511 D106 -0.00378 -0.00000 0.00000 -0.00000 -0.00000 -0.00378 D107 -0.00637 -0.00000 0.00000 -0.00000 -0.00000 -0.00637 D108 3.13793 -0.00000 0.00000 -0.00000 -0.00000 3.13792 D109 -0.00426 0.00000 0.00000 0.00000 0.00000 -0.00426 D110 -3.13942 0.00000 0.00000 0.00000 0.00000 -3.13942 D111 3.12455 -0.00000 0.00000 -0.00000 -0.00000 3.12455 D112 -0.01061 -0.00000 0.00000 -0.00000 -0.00000 -0.01061 D113 0.00110 0.00000 0.00000 0.00000 0.00000 0.00110 D114 -3.13891 0.00000 0.00000 0.00000 0.00000 -3.13891 D115 3.13995 0.00000 0.00000 0.00000 0.00000 3.13995 D116 -0.00005 0.00000 0.00000 0.00000 0.00000 -0.00005 D117 -0.00112 -0.00000 0.00000 -0.00000 -0.00000 -0.00112 D118 -3.13965 -0.00000 0.00000 -0.00000 -0.00000 -3.13965 D119 3.13408 -0.00000 0.00000 -0.00000 -0.00000 3.13408 D120 -0.00445 -0.00000 0.00000 -0.00000 -0.00000 -0.00445 D121 0.00269 0.00000 0.00000 0.00000 0.00000 0.00269 D122 3.14122 0.00000 0.00000 0.00000 0.00000 3.14122 D123 -3.14048 -0.00000 0.00000 -0.00000 -0.00000 -3.14048 D124 -0.00195 0.00000 0.00000 0.00000 0.00000 -0.00195 Item Value Threshold Converged? Maximum Force 0.041058 0.000002 NO RMS Force 0.002547 0.000001 NO Maximum Displacement 0.044419 0.000006 NO RMS Displacement 0.003139 0.000004 NO Predicted change in Energy=-1.965038D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.754719 -1.552686 2.612474 2 9 0 -3.554550 -0.921033 1.741696 3 9 0 -6.939566 -0.985372 -1.488076 4 8 0 -0.783901 0.305644 -1.223843 5 7 0 -2.200484 2.003635 0.785249 6 7 0 1.568612 -1.038886 0.238903 7 7 0 -1.991625 2.742741 -0.323698 8 7 0 -3.825844 3.466219 0.768537 9 7 0 8.685933 0.780328 -1.727333 10 6 0 -1.506088 -0.180325 -0.118539 11 6 0 -0.867580 -1.539623 0.287429 12 6 0 -1.384975 0.832525 1.045440 13 6 0 -2.976271 -0.397454 -0.489808 14 6 0 -0.780631 -2.489230 -0.910009 15 6 0 0.497753 -1.351943 0.898058 16 6 0 -3.934329 -0.762334 0.454023 17 6 0 -3.420958 -0.238966 -1.802989 18 6 0 2.667559 -0.933515 1.067780 19 6 0 -5.270020 -0.965922 0.154894 20 6 0 -4.752991 -0.434350 -2.156899 21 6 0 -3.303140 2.437656 1.414619 22 6 0 2.413350 -1.174325 2.390532 23 6 0 -5.652755 -0.794521 -1.166901 24 6 0 3.972249 -0.574435 0.480720 25 6 0 -2.990048 3.608644 -0.288933 26 6 0 5.155673 -0.658161 1.226320 27 6 0 4.032677 -0.140194 -0.849651 28 6 0 6.372452 -0.308086 0.663208 29 6 0 5.245182 0.210875 -1.423876 30 6 0 6.418601 0.128764 -0.666283 31 6 0 7.678864 0.490947 -1.256207 32 1 0 -1.520693 -1.972883 1.052297 33 1 0 -0.340098 1.141610 1.128331 34 1 0 -1.714703 0.405198 1.992340 35 1 0 -0.119558 -2.068487 -1.668318 36 1 0 -1.769481 -2.646837 -1.346584 37 1 0 -0.381985 -3.454748 -0.591599 38 1 0 -1.022159 1.242135 -1.340471 39 1 0 -2.695275 0.036239 -2.559267 40 1 0 -5.980191 -1.244765 0.923037 41 1 0 -5.095452 -0.312319 -3.177257 42 1 0 -3.671484 1.983268 2.323905 43 1 0 3.092068 -1.143465 3.229880 44 1 0 -3.111656 4.366623 -1.049230 45 1 0 5.132620 -1.010520 2.251792 46 1 0 3.115887 -0.080016 -1.424133 47 1 0 7.286462 -0.375943 1.242239 48 1 0 5.289428 0.549108 -2.453024 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.441514 0.000000 3 F 8.737183 4.679091 0.000000 4 O 4.531896 4.239771 6.295137 0.000000 5 N 4.971861 3.361840 6.046575 2.987697 0.000000 6 N 2.561299 5.340324 8.681843 3.079238 4.874578 7 N 5.883384 4.486850 6.303706 2.865013 1.348949 8 N 7.040673 4.502068 5.882535 4.817907 2.186601 9 N 9.337079 12.835818 15.726766 9.495083 11.239379 10 C 3.801718 2.864493 5.660955 1.406917 2.463473 11 C 2.835112 3.117267 6.350482 2.386620 3.818264 12 C 3.566949 2.875203 6.370002 2.405939 1.450604 13 C 4.987886 2.363927 4.129151 2.416535 2.827162 14 C 3.955035 4.145529 6.366178 2.812441 5.007566 15 C 1.745151 4.161559 7.819317 2.982063 4.307333 16 C 5.222140 1.351857 3.585099 3.725723 3.281237 17 C 6.217593 3.612181 3.610663 2.754284 3.635629 18 C 2.535431 6.258512 9.941425 4.324307 5.692497 19 C 6.533106 2.337261 2.342458 4.862412 4.317137 20 C 7.371056 4.107574 2.352033 4.143894 4.595139 21 C 5.815833 3.383930 5.776361 4.225343 1.341764 22 C 1.715655 6.008409 10.127010 5.047419 5.827850 23 C 7.477581 3.588649 1.339947 4.991928 4.853735 24 C 3.981689 7.639561 11.095617 5.128454 6.696403 25 C 7.005767 4.996007 6.175890 4.080557 2.086464 26 C 4.699999 8.729416 12.400395 6.496981 7.835352 27 C 4.972570 8.055483 11.023249 4.851620 6.791259 28 C 6.075162 10.004210 13.501724 7.426373 8.879988 29 C 6.290193 9.420051 12.243497 6.033145 7.970707 30 C 6.757003 10.313301 13.429716 7.226216 8.939279 31 C 8.190660 11.711990 14.694617 8.464856 10.200848 32 H 2.790738 2.391283 6.065711 3.303841 4.043035 33 H 3.265048 3.868258 7.410979 2.535454 2.078901 34 H 3.211841 2.281831 6.430099 3.349647 2.061080 35 H 4.399499 4.974335 6.907831 2.505076 5.189646 36 H 4.821088 3.962618 5.432335 3.115057 5.133943 37 H 3.895641 4.682856 7.064231 3.834295 5.915792 38 H 5.156947 4.537847 6.324498 0.973337 2.546963 39 H 6.416701 4.489209 4.495013 2.347187 3.911682 40 H 6.950398 2.580453 2.607902 5.832178 4.985707 41 H 8.323702 5.190473 2.589805 4.773591 5.426411 42 H 5.672523 2.964390 5.833042 4.872276 2.128783 43 H 2.451908 6.814815 11.086829 6.079368 6.625071 44 H 7.962108 5.995392 6.594644 4.684067 3.127181 45 H 4.426065 8.702593 12.638232 6.986956 8.062896 46 H 4.902863 7.431320 10.096330 3.923926 6.122644 47 H 6.776868 10.866192 14.498479 8.466221 9.791495 48 H 7.116207 9.898128 12.362607 6.201249 8.288598 6 7 8 9 10 6 N 0.000000 7 N 5.224223 0.000000 8 N 7.048166 2.254053 0.000000 9 N 7.604728 10.946758 13.037943 0.000000 10 C 3.212269 2.970210 4.411967 10.362836 0.000000 11 C 2.487593 4.469406 5.834488 10.035489 1.555697 12 C 3.588364 2.427238 3.601508 10.445774 1.547702 13 C 4.647409 3.295139 4.151285 11.786673 1.531804 14 C 2.990391 5.402202 6.896246 10.048576 2.546322 15 C 1.295850 4.945314 6.474948 8.859207 2.534076 16 C 5.514084 4.082218 4.241621 12.899967 2.561819 17 C 5.450230 3.622413 4.528253 12.149959 2.550988 18 C 1.380517 6.095824 7.849299 6.853520 4.403860 19 C 6.839536 4.973037 4.701710 14.190165 3.854751 20 C 6.787341 4.591261 4.963085 13.500543 3.842111 21 C 6.099395 2.198839 1.322340 12.504258 3.526158 22 C 2.315478 6.489550 7.943114 7.753888 4.758726 23 C 7.360988 5.160144 5.023686 14.435797 4.321012 24 C 2.460013 6.871575 8.787490 5.378634 5.525089 25 C 6.531426 1.322061 1.355390 12.099459 4.072770 26 C 3.739913 8.065516 9.893822 4.822453 6.812931 27 C 2.839756 6.699265 8.796653 4.823949 5.586953 28 C 4.877600 8.957640 10.874820 3.500218 7.918260 29 C 4.224205 7.745458 9.883697 3.500733 6.887423 30 C 5.070026 8.813748 10.869497 2.586727 7.949607 31 C 6.473865 9.972889 12.054466 1.148864 9.279453 32 H 3.328328 4.934800 5.914226 10.930770 2.141106 33 H 3.031307 2.720211 4.205197 9.473890 2.159104 34 H 3.992502 3.302245 3.914647 11.052145 2.200493 35 H 2.747269 5.334843 7.092798 9.255048 2.808814 36 H 4.030153 5.490282 6.787623 11.009365 2.767879 37 H 3.214179 6.408711 7.849198 10.072383 3.494172 38 H 3.795994 2.055605 4.153928 9.726766 1.936672 39 H 5.212138 3.580230 4.910929 11.435808 2.723640 40 H 7.582536 5.776089 5.182514 15.040634 4.715455 41 H 7.523815 5.206720 5.608791 13.900458 4.717702 42 H 6.398379 3.226225 2.154563 13.060067 3.916071 43 H 3.358244 7.319457 8.669770 7.717918 5.769107 44 H 7.265241 2.101870 2.150597 12.349269 4.911086 45 H 4.093248 8.454288 10.123997 5.627309 7.097897 46 H 2.465600 5.938484 8.097606 5.644248 4.803883 47 H 5.842944 9.912681 11.767326 3.480494 8.899378 48 H 4.859287 7.896822 10.098326 3.480853 7.222253 11 12 13 14 15 11 C 0.000000 12 C 2.543495 0.000000 13 C 2.520958 2.530229 0.000000 14 C 1.530742 3.901676 3.061524 0.000000 15 C 1.507391 2.887610 3.860838 2.489337 0.000000 16 C 3.168105 3.064728 1.393496 3.845591 4.493124 17 C 3.547013 3.661540 1.395461 3.582238 4.887809 18 C 3.670630 4.420683 5.879308 4.268714 2.216291 19 C 4.441641 4.372763 2.449506 4.858919 5.828251 20 C 4.721524 4.816999 2.436655 4.642942 6.143701 21 C 4.798047 2.528259 3.430966 6.003428 5.392095 22 C 3.914203 4.501555 6.160187 4.777454 2.434859 23 C 5.056497 5.075005 2.789209 5.164845 6.511799 24 C 4.938916 5.567612 7.018203 5.309466 3.584802 25 C 5.598367 3.473276 4.011154 6.515468 6.179088 26 C 6.159388 6.710808 8.315141 6.569355 4.720731 27 C 5.221481 5.821384 7.022892 5.356262 4.125349 28 C 7.353635 7.850145 9.419982 7.641924 5.971338 29 C 6.584730 7.102321 8.296677 6.623070 5.511067 30 C 7.535351 8.020043 9.411252 7.664349 6.300484 31 C 8.918953 9.357748 10.719540 8.975766 7.720457 32 H 1.095123 2.808698 2.641737 2.159850 2.117424 33 H 2.859085 1.092782 3.454924 4.187111 2.640611 34 H 2.721520 1.089930 2.897734 4.204026 3.029845 35 H 2.159671 4.169129 3.513125 1.090447 2.735104 36 H 2.170103 4.239763 2.692607 1.092365 3.443185 37 H 2.162451 4.697510 4.010951 1.092030 2.723014 38 H 3.226784 2.447854 2.688947 3.763870 3.748385 39 H 3.731955 3.917253 2.133005 3.572661 4.906687 40 H 5.160401 5.044416 3.426019 5.651918 6.478880 41 H 5.602252 5.736679 3.423530 5.338261 6.998068 42 H 4.941647 2.861259 3.750752 6.230447 5.526229 43 H 4.949119 5.359126 7.156630 5.826454 3.494471 44 H 6.458040 4.456334 4.798719 7.242636 7.037170 45 H 6.335698 6.879764 8.581744 6.866594 4.840573 46 H 4.574702 5.214335 6.171557 4.609934 3.723573 47 H 8.291816 8.757451 10.407888 8.612558 6.867139 48 H 7.055610 7.541037 8.548215 6.961179 6.148487 16 17 18 19 20 16 C 0.000000 17 C 2.373093 0.000000 18 C 6.632566 6.767109 0.000000 19 C 1.383833 2.789408 7.989967 0.000000 20 C 2.755847 1.392027 8.106312 2.427813 0.000000 21 C 3.400159 4.187026 6.865446 4.127937 4.806894 22 C 6.649274 7.245666 1.368315 8.004729 8.519574 23 C 2.362502 2.386245 8.616307 1.386725 1.385422 24 C 7.908856 7.745152 1.475057 9.256292 9.116275 25 C 4.533112 4.157181 7.381084 5.130488 4.789892 26 C 9.123346 9.105550 2.508319 10.485120 10.472721 27 C 8.096901 7.515004 2.483837 9.393141 8.887259 28 C 10.318907 10.099396 3.779030 11.672115 11.477998 29 C 9.420036 8.686085 3.763259 10.697983 10.045751 30 C 10.451426 9.911824 4.266817 11.768455 11.284658 31 C 11.805163 11.137226 5.704664 13.106764 12.498738 32 H 2.765683 3.843193 4.315320 3.984564 4.807678 33 H 4.122887 4.471055 3.654561 5.449165 5.722763 34 H 2.942158 4.210793 4.674525 4.230421 5.210780 35 H 4.556626 3.776840 4.067237 5.573778 4.937389 36 H 3.388231 2.955254 5.334037 4.163374 3.801716 37 H 4.578380 4.587382 4.290673 5.535737 5.538832 38 H 3.964700 2.856891 4.913975 5.015571 4.170883 39 H 3.354533 1.083656 6.546441 3.873022 2.148848 40 H 2.153663 3.872018 8.654561 1.082655 3.413034 41 H 3.838869 2.167469 8.869643 3.400133 1.083191 42 H 3.332249 4.693863 7.090060 3.994703 5.205012 43 H 7.564451 8.280544 2.213360 8.911317 9.542808 44 H 5.407658 4.677101 8.122347 5.877456 5.193289 45 H 9.246791 9.497381 2.735752 10.611969 10.839457 46 H 7.327932 6.549744 2.671907 8.579137 7.910862 47 H 11.255077 11.132881 4.655705 12.617275 12.510235 48 H 9.759534 8.770088 4.633404 10.981734 10.094804 21 22 23 24 25 21 C 0.000000 22 C 6.832062 0.000000 23 C 4.757300 8.823924 0.000000 24 C 7.929448 2.537206 9.767487 0.000000 25 C 2.090772 7.697600 5.220028 8.158682 0.000000 26 C 9.009498 3.023599 11.071053 1.401221 9.319570 27 C 8.098545 3.767019 9.712692 1.400752 7.980404 28 C 10.085673 4.405508 12.173394 2.421821 10.193319 29 C 9.278439 4.948511 10.947232 2.421685 8.980643 30 C 10.206536 5.204248 12.116960 2.791907 10.038657 31 C 11.468540 6.617966 13.393748 4.229770 11.157120 32 H 4.770875 4.231462 4.836043 5.696909 5.925483 33 H 3.246739 3.812897 6.102542 4.686208 3.888075 34 H 2.643441 4.437823 5.189257 5.965408 4.134341 35 H 6.320207 4.867177 5.700059 4.857308 6.509395 36 H 5.985685 5.799173 4.306179 6.371919 6.460608 37 H 6.875935 4.680527 5.932015 5.329673 7.535589 38 H 3.771295 5.618042 5.061672 5.617898 3.252489 39 H 4.682742 7.215541 3.372763 7.353253 4.243040 40 H 4.579135 8.521153 2.162817 9.984791 5.827985 41 H 5.644472 9.387516 2.141177 9.781242 5.305572 42 H 1.081179 6.855658 4.881319 8.268363 3.151686 43 H 7.551046 1.079868 9.794151 2.942175 8.482731 44 H 3.134985 8.547501 5.753993 8.771346 1.080450 45 H 9.151657 2.727729 11.316290 2.161788 9.683475 46 H 7.456614 4.030229 8.801464 2.146223 7.223388 47 H 10.958363 5.069833 13.168239 3.406365 11.127807 48 H 9.610281 5.890848 11.099137 3.406489 9.088112 26 27 28 29 30 26 C 0.000000 27 C 2.416416 0.000000 28 C 1.385712 2.791322 0.000000 29 C 2.790479 1.386778 2.428163 0.000000 30 C 2.407527 2.408028 1.400184 1.399143 0.000000 31 C 3.721543 3.722675 2.455468 2.455476 1.437863 32 H 6.806809 6.149477 8.076180 7.528433 8.390640 33 H 5.783794 4.967554 6.883043 6.210909 7.065870 34 H 6.994253 6.434806 8.226630 7.755533 8.561269 35 H 6.180292 4.650761 7.119074 5.834011 6.969900 36 H 7.650649 6.339971 8.706325 7.574826 8.672454 37 H 6.464625 5.526490 7.556351 6.767162 7.687334 38 H 6.954505 5.263373 7.816533 6.352166 7.553743 39 H 8.743583 6.944008 9.629464 8.023121 9.308850 40 H 11.155427 10.228393 12.390830 11.560100 12.575475 41 H 11.162287 9.421789 12.093883 10.501276 11.792920 42 H 9.279037 8.598526 10.434983 9.833320 10.685983 43 H 2.916888 4.305098 4.248126 5.303544 5.278681 44 H 9.938577 8.449421 10.711380 9.340629 10.437044 45 H 1.084565 3.403864 2.134056 3.874921 3.386278 46 H 3.394095 1.083584 3.874819 2.149073 3.394974 47 H 2.149457 3.875397 1.084111 3.408717 2.156472 48 H 3.874656 2.150667 3.408610 1.084207 2.155032 31 32 33 34 35 31 C 0.000000 32 H 9.799567 0.000000 33 H 8.391254 3.331615 0.000000 34 H 9.939794 2.564487 1.782793 0.000000 35 H 8.218025 3.061709 4.263169 4.697235 0.000000 36 H 9.956158 2.504144 4.745595 4.523973 1.777708 37 H 8.999306 2.488970 4.907792 4.832397 1.774799 38 H 8.733795 4.038591 2.563259 3.505383 3.447084 39 H 10.465539 4.296464 4.512991 4.670629 3.443541 40 H 13.940287 4.520397 6.127608 4.696827 6.460701 41 H 12.942906 5.781479 6.577643 6.218443 5.488219 42 H 11.994775 4.679105 3.638120 2.535593 6.706023 43 H 6.620799 5.167918 4.627942 5.199511 5.929802 44 H 11.467303 6.865633 4.777448 5.186088 7.123661 45 H 4.587355 6.828727 5.987025 6.996956 6.638669 46 H 4.601626 5.586907 4.466685 5.936524 3.805489 47 H 2.673521 8.952781 7.776912 9.066080 8.135428 48 H 2.673042 8.063837 6.698412 8.296976 6.060091 36 37 38 39 40 36 H 0.000000 37 H 1.774223 0.000000 38 H 3.960131 4.799098 0.000000 39 H 3.086518 4.627096 2.395615 0.000000 40 H 4.984684 6.206292 5.990846 4.955612 0.000000 41 H 4.456840 6.227139 4.730944 2.502849 4.297050 42 H 6.207091 6.992352 4.582124 5.346894 4.208653 43 H 6.843889 5.658160 6.595913 8.270385 9.361500 44 H 7.146921 8.296648 3.770045 4.604977 6.603484 45 H 7.953920 6.668582 7.473962 9.247591 11.194420 46 H 5.519185 4.931231 4.344940 5.922132 9.465965 47 H 9.688605 8.464460 8.849958 10.689080 13.298904 48 H 7.827291 7.187538 6.446254 8.001863 11.900424 41 42 43 44 45 41 H 0.000000 42 H 6.128637 0.000000 43 H 10.429655 7.506190 0.000000 44 H 5.509668 4.167953 9.335847 0.000000 45 H 11.600669 9.299474 2.266755 10.381642 0.000000 46 H 8.399613 8.023300 4.774027 7.661295 4.294820 47 H 13.147159 11.261104 4.704545 11.656055 2.461894 48 H 10.445684 10.255429 6.323653 9.333931 4.959065 46 47 48 46 H 0.000000 47 H 4.958912 0.000000 48 H 2.485698 4.301027 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2894376 0.0617844 0.0598767 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3108.3092974509 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : TetraHydroFuran, Eps= 7.425700 Eps(inf)= 1.974025 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-44069.chk" B after Tr= -0.000428 -0.000143 0.000224 Rot= 1.000000 0.000005 0.000012 0.000010 Ang= 0.00 deg. ExpMin= 1.17D-01 ExpMax= 2.19D+04 ExpMxC= 3.30D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 1009 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 1009 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= 41314563. Iteration 1 A*A^-1 deviation from unit magnitude is 4.44D-15 for 3146. Iteration 1 A*A^-1 deviation from orthogonality is 1.79D-15 for 2614 2212. Iteration 1 A^-1*A deviation from unit magnitude is 4.44D-15 for 365. Iteration 1 A^-1*A deviation from orthogonality is 2.01D-15 for 2834 2642. Error on total polarization charges = 0.00945 SCF Done: E(RM062X) = -1794.87981443 A.U. after 10 cycles NFock= 10 Conv=0.79D-08 -V/T= 2.0070 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000019672 -0.000012690 -0.000005884 2 9 -0.000000247 -0.000002879 -0.000000620 3 9 -0.000001923 0.000001094 -0.000000199 4 8 0.000000674 0.000003617 0.000000037 5 7 0.000003874 0.000004878 0.000009170 6 7 -0.000001475 -0.000004354 0.000004223 7 7 -0.000002102 -0.000000543 0.000003863 8 7 -0.000001263 -0.000000137 0.000003761 9 7 0.020416586 0.005869193 -0.009553161 10 6 0.000002717 -0.000003439 -0.000002926 11 6 0.000002511 -0.000001466 -0.000001603 12 6 0.000001915 -0.000005775 -0.000000194 13 6 -0.000001614 0.000008207 0.000003414 14 6 0.000001684 0.000000740 -0.000001092 15 6 -0.000012857 -0.000008592 0.000015627 16 6 0.000000255 0.000001801 0.000000628 17 6 0.000000570 -0.000003605 -0.000000047 18 6 -0.000006050 -0.000008435 0.000021933 19 6 -0.000000364 -0.000000567 -0.000000207 20 6 -0.000000935 0.000001860 0.000000604 21 6 -0.000001061 -0.000005312 0.000000249 22 6 0.000004680 0.000011043 -0.000015953 23 6 0.000001361 0.000000904 0.000000379 24 6 0.000056474 0.000016456 -0.000028100 25 6 -0.000001151 -0.000000070 0.000004812 26 6 -0.000093593 -0.000022917 -0.000001510 27 6 -0.000059689 -0.000018300 0.000067768 28 6 0.000007051 0.000079000 -0.000239168 29 6 0.000211598 -0.000013592 0.000138515 30 6 -0.000510707 -0.000144683 0.000234018 31 6 -0.019978816 -0.005738733 0.009346772 32 1 -0.000006355 0.000001451 -0.000005727 33 1 -0.000000456 -0.000000555 -0.000000305 34 1 0.000003768 -0.000003361 0.000001227 35 1 -0.000001381 0.000002642 -0.000002768 36 1 -0.000000861 -0.000000558 -0.000002620 37 1 0.000001779 0.000001198 -0.000003839 38 1 -0.000003289 -0.000000724 -0.000000535 39 1 -0.000000303 0.000003352 0.000000968 40 1 0.000000172 -0.000001433 -0.000000250 41 1 -0.000000650 0.000003081 0.000000579 42 1 0.000001159 -0.000002208 0.000003740 43 1 0.000000037 -0.000001938 -0.000004683 44 1 -0.000000529 0.000001073 0.000005827 45 1 -0.000010237 -0.000007705 0.000003348 46 1 -0.000007804 -0.000001112 0.000005030 47 1 0.000005867 -0.000001128 0.000001129 48 1 0.000000649 0.000005219 -0.000006233 ------------------------------------------------------------------- Cartesian Forces: Max 0.020416586 RMS 0.002716315 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.023292071 RMS 0.001444987 Search for a local minimum. Step number 252 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 63 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Use linear search instead of GDIIS. Skip linear search -- no minimum in search direction. Steepest descent instead of Quadratic search. Steepest descent step scaled to max of 0.05000. Iteration 1 RMS(Cart)= 0.00313746 RMS(Int)= 0.00000013 Iteration 2 RMS(Cart)= 0.00000037 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29786 -0.00001 0.00000 -0.00002 -0.00002 3.29783 R2 3.24212 0.00002 0.00000 0.00005 0.00005 3.24216 R3 2.55464 -0.00000 0.00000 -0.00000 -0.00000 2.55464 R4 2.53213 0.00000 0.00000 0.00000 0.00000 2.53214 R5 2.65869 0.00000 0.00000 0.00000 0.00000 2.65869 R6 1.83934 -0.00000 0.00000 -0.00000 -0.00000 1.83934 R7 2.54914 -0.00000 0.00000 -0.00000 -0.00000 2.54914 R8 2.74124 0.00000 0.00000 0.00001 0.00001 2.74125 R9 2.53557 -0.00000 0.00000 -0.00000 -0.00000 2.53556 R10 2.44880 0.00001 0.00000 0.00003 0.00003 2.44883 R11 2.60880 0.00001 0.00000 0.00002 0.00002 2.60882 R12 2.49833 0.00000 0.00000 0.00000 0.00000 2.49833 R13 2.49886 0.00000 0.00000 0.00000 0.00000 2.49886 R14 2.56132 -0.00000 0.00000 -0.00000 -0.00000 2.56132 R15 2.17104 0.02329 0.00000 0.05000 0.05000 2.22104 R16 2.93984 0.00000 0.00000 0.00000 0.00000 2.93984 R17 2.92473 -0.00000 0.00000 -0.00000 -0.00000 2.92473 R18 2.89469 0.00000 0.00000 0.00000 0.00000 2.89469 R19 2.89268 -0.00000 0.00000 -0.00000 -0.00000 2.89268 R20 2.84856 0.00000 0.00000 0.00001 0.00001 2.84856 R21 2.06948 0.00000 0.00000 0.00000 0.00000 2.06948 R22 2.06506 -0.00000 0.00000 -0.00000 -0.00000 2.06506 R23 2.05967 -0.00000 0.00000 -0.00000 -0.00000 2.05967 R24 2.63333 0.00000 0.00000 0.00000 0.00000 2.63333 R25 2.63704 -0.00000 0.00000 -0.00000 -0.00000 2.63704 R26 2.06065 -0.00000 0.00000 -0.00000 -0.00000 2.06065 R27 2.06427 0.00000 0.00000 0.00000 0.00000 2.06427 R28 2.06364 0.00000 0.00000 0.00000 0.00000 2.06364 R29 2.61507 0.00000 0.00000 0.00000 0.00000 2.61507 R30 2.63055 0.00000 0.00000 0.00000 0.00000 2.63055 R31 2.04781 0.00000 0.00000 0.00000 0.00000 2.04781 R32 2.58574 -0.00001 0.00000 -0.00002 -0.00002 2.58572 R33 2.78745 0.00004 0.00000 0.00009 0.00009 2.78755 R34 2.62053 -0.00000 0.00000 -0.00000 -0.00000 2.62053 R35 2.04592 0.00000 0.00000 0.00000 0.00000 2.04592 R36 2.61807 -0.00000 0.00000 -0.00000 -0.00000 2.61807 R37 2.04693 0.00000 0.00000 0.00000 0.00000 2.04693 R38 2.04313 -0.00000 0.00000 -0.00000 -0.00000 2.04313 R39 2.04066 -0.00000 0.00000 -0.00001 -0.00001 2.04065 R40 2.64792 -0.00007 0.00000 -0.00015 -0.00015 2.64777 R41 2.64704 -0.00007 0.00000 -0.00015 -0.00015 2.64689 R42 2.04175 0.00000 0.00000 0.00000 0.00000 2.04175 R43 2.61862 0.00009 0.00000 0.00019 0.00019 2.61881 R44 2.04953 0.00001 0.00000 0.00002 0.00002 2.04955 R45 2.62063 0.00009 0.00000 0.00019 0.00019 2.62082 R46 2.04768 0.00000 0.00000 0.00001 0.00001 2.04768 R47 2.64596 -0.00017 0.00000 -0.00037 -0.00037 2.64560 R48 2.04867 0.00001 0.00000 0.00001 0.00001 2.04869 R49 2.64400 -0.00018 0.00000 -0.00038 -0.00038 2.64362 R50 2.04885 0.00001 0.00000 0.00001 0.00001 2.04887 R51 2.71717 0.00050 0.00000 0.00107 0.00107 2.71824 A1 1.56070 -0.00000 0.00000 -0.00001 -0.00001 1.56069 A2 1.87635 -0.00000 0.00000 -0.00000 -0.00000 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D121 0.00269 0.00000 0.00000 0.00000 0.00000 0.00269 D122 3.14122 -0.00000 0.00000 -0.00000 -0.00000 3.14122 D123 -3.14048 0.00000 0.00000 0.00000 0.00000 -3.14048 D124 -0.00195 -0.00000 0.00000 -0.00000 -0.00000 -0.00195 Item Value Threshold Converged? Maximum Force 0.023292 0.000002 NO RMS Force 0.001445 0.000001 NO Maximum Displacement 0.044400 0.000006 NO RMS Displacement 0.003137 0.000004 NO Predicted change in Energy=-7.323354D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.753925 -1.552877 2.612768 2 9 0 -3.555259 -0.920992 1.741722 3 9 0 -6.940073 -0.985209 -1.488264 4 8 0 -0.784360 0.305499 -1.223671 5 7 0 -2.200973 2.003587 0.785329 6 7 0 1.568019 -1.039114 0.239264 7 7 0 -1.992024 2.742673 -0.323614 8 7 0 -3.826266 3.466248 0.768517 9 7 0 8.709429 0.786611 -1.737563 10 6 0 -1.506634 -0.180421 -0.118401 11 6 0 -0.868218 -1.539745 0.287626 12 6 0 -1.385535 0.832436 1.045574 13 6 0 -2.976807 -0.397479 -0.489754 14 6 0 -0.781239 -2.489368 -0.909797 15 6 0 0.497085 -1.352126 0.898347 16 6 0 -3.934946 -0.762294 0.454022 17 6 0 -3.421404 -0.238992 -1.802966 18 6 0 2.666941 -0.933784 1.068201 19 6 0 -5.270628 -0.965818 0.154811 20 6 0 -4.753426 -0.434313 -2.156957 21 6 0 -3.303641 2.437665 1.414636 22 6 0 2.412610 -1.174583 2.390923 23 6 0 -5.653271 -0.794420 -1.167010 24 6 0 3.971734 -0.574752 0.481216 25 6 0 -2.990408 3.608623 -0.288910 26 6 0 5.155066 -0.658535 1.226803 27 6 0 4.032365 -0.140499 -0.849061 28 6 0 6.371954 -0.308473 0.663673 29 6 0 5.245067 0.210517 -1.423141 30 6 0 6.418287 0.128351 -0.665615 31 6 0 7.679115 0.490617 -1.255668 32 1 0 -1.521405 -1.972965 1.052455 33 1 0 -0.340647 1.141468 1.128517 34 1 0 -1.715334 0.405135 1.992460 35 1 0 -0.120096 -2.068665 -1.668067 36 1 0 -1.770068 -2.646934 -1.346436 37 1 0 -0.382659 -3.454902 -0.591349 38 1 0 -1.022568 1.241998 -1.340326 39 1 0 -2.695659 0.036162 -2.559202 40 1 0 -5.980863 -1.244610 0.922915 41 1 0 -5.095815 -0.312282 -3.177339 42 1 0 -3.672053 1.983303 2.323908 43 1 0 3.091269 -1.143750 3.230316 44 1 0 -3.111941 4.366601 -1.049221 45 1 0 5.131952 -1.010917 2.252275 46 1 0 3.115644 -0.080239 -1.423651 47 1 0 7.285929 -0.376394 1.242766 48 1 0 5.289430 0.548775 -2.452283 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.441516 0.000000 3 F 8.737180 4.679092 0.000000 4 O 4.531903 4.239778 6.295136 0.000000 5 N 4.971860 3.361835 6.046586 2.987704 0.000000 6 N 2.561293 5.340348 8.681872 3.079262 4.874579 7 N 5.883393 4.486842 6.303706 2.865025 1.348948 8 N 7.040669 4.502049 5.882544 4.817918 2.186604 9 N 9.364220 12.862500 15.751458 9.519853 11.264231 10 C 3.801716 2.864501 5.660960 1.406919 2.463478 11 C 2.835103 3.117281 6.350490 2.386624 3.818265 12 C 3.566946 2.875210 6.370013 2.405940 1.450607 13 C 4.987880 2.363928 4.129156 2.416534 2.827167 14 C 3.955023 4.145545 6.366189 2.812439 5.007569 15 C 1.745138 4.161568 7.819326 2.982077 4.307331 16 C 5.222137 1.351857 3.585103 3.725725 3.281238 17 C 6.217586 3.612181 3.610666 2.754280 3.635641 18 C 2.535467 6.258559 9.941472 4.324347 5.692517 19 C 6.533103 2.337260 2.342460 4.862413 4.317140 20 C 7.371050 4.107573 2.352034 4.143890 4.595152 21 C 5.815823 3.383914 5.776377 4.225349 1.341763 22 C 1.715679 6.008430 10.127025 5.047430 5.827850 23 C 7.477576 3.588649 1.339949 4.991926 4.853744 24 C 3.981775 7.639658 11.095714 5.128539 6.696464 25 C 7.005772 4.995992 6.175889 4.080570 2.086466 26 C 4.700084 8.729478 12.400431 6.496997 7.835375 27 C 4.972648 8.055641 11.023453 4.851813 6.791379 28 C 6.075340 10.004345 13.501810 7.426430 8.880062 29 C 6.290348 9.420319 12.243841 6.033474 7.970945 30 C 6.757168 10.313487 13.429913 7.226406 8.939429 31 C 8.191392 11.712734 14.695333 8.465560 10.201514 32 H 2.790730 2.391296 6.065714 3.303843 4.043035 33 H 3.265055 3.868267 7.410987 2.535452 2.078903 34 H 3.211827 2.281843 6.430117 3.349648 2.061082 35 H 4.399488 4.974349 6.907843 2.505072 5.189646 36 H 4.821078 3.962639 5.432348 3.115053 5.133951 37 H 3.895624 4.682874 7.064242 3.834294 5.915793 38 H 5.156957 4.537849 6.324493 0.973335 2.546972 39 H 6.416693 4.489210 4.495015 2.347179 3.911696 40 H 6.950396 2.580452 2.607903 5.832179 4.985708 41 H 8.323694 5.190473 2.589806 4.773586 5.426426 42 H 5.672503 2.964373 5.833067 4.872280 2.128782 43 H 2.451923 6.814827 11.086837 6.079377 6.625067 44 H 7.962116 5.995375 6.594636 4.684081 3.127182 45 H 4.426149 8.702666 12.638279 6.986981 8.062937 46 H 4.902964 7.431514 10.096563 3.924133 6.122772 47 H 6.777027 10.866319 14.498562 8.466277 9.791571 48 H 7.116353 9.898404 12.362976 6.201580 8.288833 6 7 8 9 10 6 N 0.000000 7 N 5.224237 0.000000 8 N 7.048171 2.254053 0.000000 9 N 7.631570 10.970257 13.061567 0.000000 10 C 3.212285 2.970217 4.411973 10.388686 0.000000 11 C 2.487614 4.469413 5.834489 10.062040 1.555698 12 C 3.588359 2.427243 3.601512 10.471688 1.547702 13 C 4.647430 3.295141 4.151290 11.812164 1.531805 14 C 2.990416 5.402209 6.896252 10.074225 2.546320 15 C 1.295865 4.945323 6.474947 8.886215 2.534080 16 C 5.514107 4.082212 4.241613 12.926034 2.561824 17 C 5.450252 3.622422 4.528271 12.174287 2.550987 18 C 1.380529 6.095854 7.849320 6.880679 4.403897 19 C 6.839561 4.973031 4.701704 14.215980 3.854756 20 C 6.787365 4.591266 4.963104 13.524607 3.842112 21 C 6.099391 2.198836 1.322342 12.529014 3.526161 22 C 2.315453 6.489561 7.943115 7.780785 4.758733 23 C 7.361013 5.160143 5.023694 14.460718 4.321016 24 C 2.460085 6.871642 8.787549 5.405742 5.525175 25 C 6.531439 1.322061 1.355390 12.122233 4.072777 26 C 3.739917 8.065538 9.893846 4.848651 6.812960 27 C 2.839887 6.699405 8.796775 4.850145 5.587125 28 C 4.877678 8.957698 10.874888 3.525469 7.918345 29 C 4.224435 7.745725 9.883938 3.525982 6.887718 30 C 5.070195 8.813908 10.869644 2.613754 7.949790 31 C 6.474595 9.973535 12.055102 1.175323 9.280175 32 H 3.328347 4.934803 5.914223 10.957619 2.141106 33 H 3.031290 2.720218 4.205204 9.499696 2.159102 34 H 3.992488 3.302247 3.914650 11.078551 2.200492 35 H 2.747292 5.334851 7.092805 9.279976 2.808811 36 H 4.030180 5.490291 6.787634 11.034585 2.767880 37 H 3.214202 6.408718 7.849202 10.098035 3.494170 38 H 3.796014 2.055620 4.153941 9.750741 1.936672 39 H 5.212157 3.580246 4.910955 11.459245 2.723637 40 H 7.582561 5.776079 5.182500 15.066808 4.715460 41 H 7.523839 5.206729 5.608817 13.923552 4.717702 42 H 6.398367 3.226222 2.154564 13.085439 3.916070 43 H 3.358219 7.319465 8.669765 7.744019 5.769109 44 H 7.265258 2.101871 2.150597 12.370729 4.911093 45 H 4.093242 8.454329 10.124041 5.652279 7.097933 46 H 2.465739 5.938618 8.097733 5.669251 4.804078 47 H 5.843005 9.912745 11.767399 3.501613 8.899458 48 H 4.859497 7.897087 10.098569 3.501969 7.222549 11 12 13 14 15 11 C 0.000000 12 C 2.543491 0.000000 13 C 2.520960 2.530232 0.000000 14 C 1.530742 3.901671 3.061529 0.000000 15 C 1.507393 2.887602 3.860842 2.489341 0.000000 16 C 3.168112 3.064733 1.393497 3.845602 4.493130 17 C 3.547012 3.661544 1.395461 3.582236 4.887813 18 C 3.670672 4.420702 5.879348 4.268754 2.216333 19 C 4.441649 4.372771 2.449508 4.858931 5.828258 20 C 4.721525 4.817006 2.436657 4.642944 6.143706 21 C 4.798044 2.528260 3.430971 6.003429 5.392086 22 C 3.914210 4.501554 6.160195 4.777456 2.434859 23 C 5.056502 5.075014 2.789211 5.164853 6.511806 24 C 4.939011 5.567676 7.018293 5.309559 3.584898 25 C 5.598373 3.473281 4.011157 6.515476 6.179095 26 C 6.159427 6.710835 8.315172 6.569378 4.720777 27 C 5.221653 5.821502 7.023078 5.356459 4.125491 28 C 7.353743 7.850233 9.420066 7.642007 5.971463 29 C 6.585013 7.102551 8.296993 6.623388 5.511306 30 C 7.535541 8.020196 9.411441 7.664545 6.300668 31 C 8.919698 9.358442 10.720261 8.976498 7.721206 32 H 1.095123 2.808697 2.641734 2.159849 2.117426 33 H 2.859079 1.092782 3.454924 4.187102 2.640603 34 H 2.721511 1.089930 2.897739 4.204019 3.029826 35 H 2.159670 4.169121 3.513129 1.090447 2.735109 36 H 2.170106 4.239764 2.692615 1.092366 3.443191 37 H 2.162450 4.697504 4.010955 1.092030 2.723015 38 H 3.226786 2.447858 2.688942 3.763867 3.748397 39 H 3.731950 3.917256 2.133003 3.572652 4.906690 40 H 5.160410 5.044423 3.426020 5.651933 6.478887 41 H 5.602252 5.736686 3.423532 5.338261 6.998073 42 H 4.941639 2.861258 3.750758 6.230445 5.526212 43 H 4.949119 5.359122 7.156633 5.826451 3.494465 44 H 6.458047 4.456340 4.798721 7.242646 7.037181 45 H 6.335736 6.879805 8.581783 6.866611 4.840613 46 H 4.574908 5.214466 6.171772 4.610168 3.723738 47 H 8.291911 8.757536 10.407969 8.612629 6.867247 48 H 7.055894 7.541262 8.548543 6.961508 6.148716 16 17 18 19 20 16 C 0.000000 17 C 2.373092 0.000000 18 C 6.632611 6.767147 0.000000 19 C 1.383834 2.789407 7.990013 0.000000 20 C 2.755848 1.392027 8.106352 2.427812 0.000000 21 C 3.400156 4.187042 6.865460 4.127940 4.806913 22 C 6.649288 7.245672 1.368307 8.004744 8.519582 23 C 2.362503 2.386246 8.616352 1.386725 1.385422 24 C 7.908950 7.745238 1.475107 9.256389 9.116364 25 C 4.533102 4.157195 7.381112 5.130478 4.789903 26 C 9.123391 9.105568 2.508323 10.485165 10.472742 27 C 8.097079 7.515205 2.483863 9.393326 8.887465 28 C 10.319016 10.099455 3.779124 11.672222 11.478060 29 C 9.420336 8.686430 3.763369 10.698296 10.046101 30 C 10.451615 9.912015 4.266948 11.768647 11.284851 31 C 11.805897 11.137926 5.705363 13.107497 12.499435 32 H 2.765687 3.843187 4.315366 3.984568 4.807674 33 H 4.122892 4.471055 3.654572 5.449172 5.722766 34 H 2.942169 4.210800 4.674536 4.230435 5.210791 35 H 4.556637 3.776842 4.067270 5.573790 4.937394 36 H 3.388247 2.955253 5.334079 4.163390 3.801718 37 H 4.578392 4.587380 4.290711 5.535750 5.538834 38 H 3.964696 2.856884 4.914011 5.015566 4.170876 39 H 3.354532 1.083656 6.546474 3.873022 2.148849 40 H 2.153664 3.872018 8.654608 1.082655 3.413033 41 H 3.838869 2.167470 8.869682 3.400132 1.083191 42 H 3.332249 4.693880 7.090066 3.994713 5.205035 43 H 7.564457 8.280545 2.213342 8.911325 9.542811 44 H 5.407646 4.677113 8.122378 5.877441 5.193296 45 H 9.246846 9.497408 2.735738 10.612024 10.839488 46 H 7.328142 6.549968 2.671928 8.579356 7.911091 47 H 11.255179 11.132940 4.655771 12.617376 12.510297 48 H 9.759847 8.770452 4.633491 10.982065 10.095178 21 22 23 24 25 21 C 0.000000 22 C 6.832057 0.000000 23 C 4.757313 8.823936 0.000000 24 C 7.929503 2.537252 9.767581 0.000000 25 C 2.090772 7.697608 5.220027 8.158746 0.000000 26 C 9.009521 3.023664 11.071087 1.401140 9.319591 27 C 8.098656 3.767019 9.712891 1.400674 7.980540 28 C 10.085751 4.405672 12.173479 2.421828 10.193374 29 C 9.278663 4.948576 10.947570 2.421694 8.980905 30 C 10.206678 5.204375 12.117154 2.791988 10.038812 31 C 11.469196 6.618654 13.394465 4.230419 11.157746 32 H 4.770870 4.231475 4.836043 5.697007 5.925483 33 H 3.246741 3.812897 6.102548 4.686261 3.888083 34 H 2.643441 4.437815 5.189271 5.965465 4.134344 35 H 6.320207 4.867174 5.700069 4.857393 6.509405 36 H 5.985693 5.799178 4.306190 6.372012 6.460619 37 H 6.875933 4.680527 5.932023 5.329765 7.535596 38 H 3.771304 5.618054 5.061665 5.617976 3.252504 39 H 4.682761 7.215542 3.372763 7.353332 4.243063 40 H 4.579132 8.521170 2.162816 9.984889 5.827968 41 H 5.644496 9.387522 2.141176 9.781328 5.305588 42 H 1.081179 6.855644 4.881339 8.268412 3.151685 43 H 7.551034 1.079865 9.794156 2.942197 8.482735 44 H 3.134985 8.547512 5.753987 8.771411 1.080450 45 H 9.151699 2.727789 11.316335 2.161711 9.683517 46 H 7.456737 4.030238 8.801692 2.146148 7.223518 47 H 10.958443 5.069971 13.168320 3.406346 11.127870 48 H 9.610507 5.890900 11.099496 3.406472 9.088375 26 27 28 29 30 26 C 0.000000 27 C 2.416202 0.000000 28 C 1.385812 2.791103 0.000000 29 C 2.790261 1.386877 2.427759 0.000000 30 C 2.407523 2.408020 1.399989 1.398943 0.000000 31 C 3.722100 3.723227 2.455826 2.455828 1.438431 32 H 6.806863 6.149638 8.076311 7.528699 8.390828 33 H 5.783817 4.967644 6.883126 6.211106 7.066011 34 H 6.994285 6.434904 8.226733 7.755733 8.561411 35 H 6.180297 4.650970 7.119129 5.834350 6.970096 36 H 7.650671 6.340175 8.706403 7.575159 8.672652 37 H 6.464654 5.526673 7.556447 6.767457 7.687528 38 H 6.954520 5.263552 7.816580 6.352485 7.553924 39 H 8.743588 6.944213 9.629501 8.023476 9.309038 40 H 11.155481 10.228572 12.390950 11.560402 12.575666 41 H 11.162300 9.421999 12.093929 10.501637 11.793111 42 H 9.279061 8.598623 10.435071 9.833523 10.686115 43 H 2.916977 4.305053 4.248322 5.303541 5.278785 44 H 9.938595 8.449563 10.711423 9.340901 10.437201 45 H 1.084573 3.403675 2.134171 3.874710 3.386247 46 H 3.393903 1.083588 3.874605 2.149182 3.394935 47 H 2.149520 3.875186 1.084118 3.408319 2.156267 48 H 3.874445 2.150729 3.408213 1.084214 2.154822 31 32 33 34 35 31 C 0.000000 32 H 9.800317 0.000000 33 H 8.391932 3.331616 0.000000 34 H 9.940488 2.564484 1.782792 0.000000 35 H 8.218740 3.061709 4.263153 4.697225 0.000000 36 H 9.956883 2.504146 4.745591 4.523975 1.777709 37 H 9.000035 2.488970 4.907782 4.832388 1.774799 38 H 8.734473 4.038592 2.563262 3.505386 3.447079 39 H 10.466215 4.296455 4.512988 4.670633 3.443536 40 H 13.941027 4.520404 6.127616 4.696842 6.460715 41 H 12.943582 5.781474 6.577645 6.218454 5.488221 42 H 11.995436 4.679095 3.638119 2.535591 6.706019 43 H 6.621444 5.167924 4.627940 5.199497 5.929796 44 H 11.467901 6.865634 4.777457 5.186091 7.123675 45 H 4.587843 6.828782 5.987064 6.997002 6.638668 46 H 4.602104 5.587104 4.466775 5.936644 3.805731 47 H 2.673662 8.952898 7.776993 9.066177 8.135474 48 H 2.673175 8.064107 6.698595 8.297174 6.060442 36 37 38 39 40 36 H 0.000000 37 H 1.774224 0.000000 38 H 3.960125 4.799096 0.000000 39 H 3.086507 4.627087 2.395607 0.000000 40 H 4.984703 6.206309 5.990840 4.955611 0.000000 41 H 4.456838 6.227138 4.730935 2.502850 4.297049 42 H 6.207098 6.992346 4.582130 5.346912 4.208658 43 H 6.843889 5.658155 6.595925 8.270384 9.361509 44 H 7.146932 8.296657 3.770061 4.605001 6.603462 45 H 7.953939 6.668598 7.473990 9.247604 11.194484 46 H 5.519426 4.931450 4.345118 5.922353 9.466180 47 H 9.688673 8.464540 8.850010 10.689119 13.299018 48 H 7.827641 7.187844 6.446574 8.002240 11.900743 41 42 43 44 45 41 H 0.000000 42 H 6.128665 0.000000 43 H 10.429657 7.506169 0.000000 44 H 5.509682 4.167952 9.335856 0.000000 45 H 11.600691 9.299516 2.266847 10.381683 0.000000 46 H 8.399841 8.023417 4.773998 7.661422 4.294658 47 H 13.147206 11.261190 4.704717 11.656110 2.461980 48 H 10.446073 10.255635 6.323645 9.334206 4.958861 46 47 48 46 H 0.000000 47 H 4.958706 0.000000 48 H 2.485777 4.300620 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2892917 0.0617372 0.0598291 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3107.4330181374 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : TetraHydroFuran, Eps= 7.425700 Eps(inf)= 1.974025 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-44069.chk" B after Tr= 0.000428 0.000145 -0.000221 Rot= 1.000000 -0.000005 -0.000012 -0.000010 Ang= -0.00 deg. ExpMin= 1.17D-01 ExpMax= 2.19D+04 ExpMxC= 3.30D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 1009 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 1009 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= 41359107. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 1279. Iteration 1 A*A^-1 deviation from orthogonality is 1.78D-15 for 3252 568. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 1279. Iteration 1 A^-1*A deviation from orthogonality is 2.45D-15 for 1472 492. Error on total polarization charges = 0.00946 SCF Done: E(RM062X) = -1794.87932470 A.U. after 10 cycles NFock= 10 Conv=0.84D-08 -V/T= 2.0070 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000038699 0.000000761 0.000002631 2 9 0.000002019 -0.000003056 -0.000000151 3 9 0.000002777 0.000001673 0.000001050 4 8 0.000004016 -0.000002133 0.000004935 5 7 0.000006259 0.000001875 0.000010173 6 7 0.000003353 0.000006516 -0.000011967 7 7 -0.000000023 -0.000000977 0.000000961 8 7 0.000000967 -0.000004021 0.000006026 9 7 -0.035992109 -0.010336705 0.016835365 10 6 0.000001125 0.000003514 -0.000004998 11 6 -0.000001232 -0.000002168 -0.000003978 12 6 -0.000001396 -0.000002025 -0.000001367 13 6 -0.000002522 0.000004734 0.000005060 14 6 0.000006423 -0.000002761 -0.000001665 15 6 0.000019378 0.000001420 -0.000018729 16 6 -0.000001787 0.000001901 0.000000011 17 6 0.000000872 -0.000003424 -0.000001534 18 6 0.000013541 0.000001597 -0.000043718 19 6 0.000000841 -0.000000354 0.000000353 20 6 0.000000622 0.000002462 0.000000241 21 6 -0.000005068 -0.000003027 0.000001886 22 6 -0.000011977 -0.000002712 0.000027404 23 6 -0.000002666 0.000000308 -0.000000209 24 6 -0.000100226 -0.000023406 0.000046859 25 6 0.000000280 -0.000000711 0.000004081 26 6 0.000168527 0.000018031 -0.000007606 27 6 0.000101800 0.000057723 -0.000114538 28 6 -0.000012389 -0.000137574 0.000418213 29 6 -0.000373761 0.000029369 -0.000246127 30 6 0.000899886 0.000257836 -0.000414864 31 6 0.035218654 0.010119633 -0.016475324 32 1 -0.000004908 0.000001613 -0.000005152 33 1 0.000000142 0.000001842 -0.000000410 34 1 0.000002143 -0.000003100 0.000002031 35 1 -0.000001843 0.000002978 -0.000003429 36 1 0.000000601 0.000001291 0.000000108 37 1 0.000001264 0.000001042 -0.000004595 38 1 -0.000004102 0.000002234 -0.000000857 39 1 -0.000000966 0.000003210 0.000000421 40 1 0.000000344 -0.000001389 -0.000000183 41 1 -0.000000304 0.000003155 0.000000755 42 1 0.000000793 -0.000002050 0.000003964 43 1 0.000001690 -0.000003606 0.000003327 44 1 -0.000000395 0.000000930 0.000005796 45 1 0.000019649 0.000002206 -0.000013118 46 1 0.000013118 0.000005955 -0.000010875 47 1 -0.000009528 -0.000000862 -0.000006773 48 1 -0.000002578 0.000000253 0.000010517 ------------------------------------------------------------------- Cartesian Forces: Max 0.035992109 RMS 0.004788169 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.041057959 RMS 0.002547140 Search for a local minimum. Step number 253 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 63 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Use linear search instead of GDIIS. Skip linear search -- no minimum in search direction. Steepest descent instead of Quadratic search. Steepest descent step scaled to max of 0.05000. Iteration 1 RMS(Cart)= 0.00313857 RMS(Int)= 0.00000014 Iteration 2 RMS(Cart)= 0.00000028 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29783 0.00002 0.00000 0.00002 0.00002 3.29786 R2 3.24216 -0.00004 0.00000 -0.00005 -0.00005 3.24212 R3 2.55464 0.00000 0.00000 0.00000 0.00000 2.55464 R4 2.53214 -0.00000 0.00000 -0.00000 -0.00000 2.53213 R5 2.65869 -0.00000 0.00000 -0.00000 -0.00000 2.65869 R6 1.83934 0.00000 0.00000 0.00000 0.00000 1.83934 R7 2.54914 0.00000 0.00000 0.00000 0.00000 2.54914 R8 2.74125 -0.00000 0.00000 -0.00001 -0.00001 2.74124 R9 2.53556 0.00000 0.00000 0.00000 0.00000 2.53557 R10 2.44883 -0.00002 0.00000 -0.00003 -0.00003 2.44880 R11 2.60882 -0.00002 0.00000 -0.00002 -0.00002 2.60880 R12 2.49833 -0.00000 0.00000 -0.00000 -0.00000 2.49833 R13 2.49886 -0.00000 0.00000 -0.00000 -0.00000 2.49886 R14 2.56132 0.00000 0.00000 0.00000 0.00000 2.56132 R15 2.22104 -0.04106 0.00000 -0.05000 -0.05000 2.17104 R16 2.93984 -0.00000 0.00000 -0.00000 -0.00000 2.93984 R17 2.92473 0.00000 0.00000 0.00000 0.00000 2.92473 R18 2.89469 -0.00000 0.00000 -0.00000 -0.00000 2.89469 R19 2.89268 0.00000 0.00000 0.00000 0.00000 2.89268 R20 2.84856 -0.00000 0.00000 -0.00001 -0.00001 2.84856 R21 2.06948 -0.00000 0.00000 -0.00000 -0.00000 2.06948 R22 2.06506 0.00000 0.00000 0.00000 0.00000 2.06506 R23 2.05967 0.00000 0.00000 0.00000 0.00000 2.05967 R24 2.63333 -0.00000 0.00000 -0.00000 -0.00000 2.63333 R25 2.63704 0.00000 0.00000 0.00000 0.00000 2.63704 R26 2.06065 0.00000 0.00000 0.00000 0.00000 2.06065 R27 2.06427 -0.00000 0.00000 -0.00000 -0.00000 2.06427 R28 2.06364 -0.00000 0.00000 -0.00000 -0.00000 2.06364 R29 2.61507 -0.00000 0.00000 -0.00000 -0.00000 2.61507 R30 2.63055 -0.00000 0.00000 -0.00000 -0.00000 2.63055 R31 2.04781 -0.00000 0.00000 -0.00000 -0.00000 2.04781 R32 2.58572 0.00001 0.00000 0.00002 0.00002 2.58574 R33 2.78755 -0.00008 0.00000 -0.00010 -0.00010 2.78745 R34 2.62053 0.00000 0.00000 0.00000 0.00000 2.62053 R35 2.04592 -0.00000 0.00000 -0.00000 -0.00000 2.04592 R36 2.61807 0.00000 0.00000 0.00000 0.00000 2.61807 R37 2.04693 -0.00000 0.00000 -0.00000 -0.00000 2.04693 R38 2.04313 0.00000 0.00000 0.00000 0.00000 2.04313 R39 2.04065 0.00000 0.00000 0.00001 0.00001 2.04066 R40 2.64777 0.00013 0.00000 0.00015 0.00015 2.64792 R41 2.64689 0.00012 0.00000 0.00015 0.00015 2.64704 R42 2.04175 -0.00000 0.00000 -0.00000 -0.00000 2.04175 R43 2.61881 -0.00016 0.00000 -0.00019 -0.00019 2.61862 R44 2.04955 -0.00001 0.00000 -0.00002 -0.00002 2.04953 R45 2.62082 -0.00015 0.00000 -0.00019 -0.00019 2.62063 R46 2.04768 -0.00001 0.00000 -0.00001 -0.00001 2.04768 R47 2.64560 0.00030 0.00000 0.00037 0.00037 2.64596 R48 2.04869 -0.00001 0.00000 -0.00001 -0.00001 2.04867 R49 2.64362 0.00031 0.00000 0.00038 0.00038 2.64400 R50 2.04887 -0.00001 0.00000 -0.00001 -0.00001 2.04885 R51 2.71824 -0.00088 0.00000 -0.00107 -0.00107 2.71717 A1 1.56069 0.00000 0.00000 0.00001 0.00001 1.56070 A2 1.87635 -0.00000 0.00000 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-0.00000 -0.00445 D121 0.00269 0.00000 0.00000 0.00000 0.00000 0.00269 D122 3.14122 0.00000 0.00000 0.00000 0.00000 3.14122 D123 -3.14048 -0.00000 0.00000 -0.00000 -0.00000 -3.14048 D124 -0.00195 0.00000 0.00000 0.00000 0.00000 -0.00195 Item Value Threshold Converged? Maximum Force 0.041058 0.000002 NO RMS Force 0.002547 0.000001 NO Maximum Displacement 0.044419 0.000006 NO RMS Displacement 0.003139 0.000004 NO Predicted change in Energy=-1.965009D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.754714 -1.552719 2.612467 2 9 0 -3.554538 -0.920994 1.741710 3 9 0 -6.939579 -0.985361 -1.488034 4 8 0 -0.783905 0.305621 -1.223870 5 7 0 -2.200459 2.003638 0.785225 6 7 0 1.568606 -1.038891 0.238902 7 7 0 -1.991615 2.742729 -0.323734 8 7 0 -3.825818 3.466223 0.768517 9 7 0 8.685924 0.780380 -1.727301 10 6 0 -1.506085 -0.180333 -0.118554 11 6 0 -0.867584 -1.539633 0.287421 12 6 0 -1.384951 0.832526 1.045415 13 6 0 -2.976273 -0.397455 -0.489807 14 6 0 -0.780637 -2.489246 -0.910013 15 6 0 0.497749 -1.351957 0.898053 16 6 0 -3.934326 -0.762313 0.454038 17 6 0 -3.420969 -0.238989 -1.802988 18 6 0 2.667553 -0.933527 1.067781 19 6 0 -5.270020 -0.965896 0.154922 20 6 0 -4.753006 -0.434369 -2.156884 21 6 0 -3.303106 2.437667 1.414605 22 6 0 2.413344 -1.174352 2.390530 23 6 0 -5.652765 -0.794515 -1.166872 24 6 0 3.972242 -0.574436 0.480727 25 6 0 -2.990036 3.608634 -0.288966 26 6 0 5.155670 -0.658204 1.226315 27 6 0 4.032664 -0.140138 -0.849627 28 6 0 6.372449 -0.308116 0.663209 29 6 0 5.245169 0.210945 -1.423845 30 6 0 6.418593 0.128791 -0.666263 31 6 0 7.678855 0.490988 -1.256180 32 1 0 -1.520702 -1.972887 1.052289 33 1 0 -0.340071 1.141607 1.128288 34 1 0 -1.714666 0.405210 1.992324 35 1 0 -0.119564 -2.068507 -1.668323 36 1 0 -1.769488 -2.646852 -1.346587 37 1 0 -0.381994 -3.454763 -0.591598 38 1 0 -1.022163 1.242110 -1.340507 39 1 0 -2.695289 0.036197 -2.559276 40 1 0 -5.980188 -1.244719 0.923077 41 1 0 -5.095474 -0.312354 -3.177242 42 1 0 -3.671437 1.983291 2.323902 43 1 0 3.092062 -1.143497 3.229879 44 1 0 -3.111654 4.366604 -1.049270 45 1 0 5.132621 -1.010610 2.251771 46 1 0 3.115871 -0.079927 -1.424100 47 1 0 7.286463 -0.376007 1.242231 48 1 0 5.289411 0.549222 -2.452978 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.441502 0.000000 3 F 8.737170 4.679091 0.000000 4 O 4.531915 4.239770 6.295136 0.000000 5 N 4.971874 3.361824 6.046577 2.987700 0.000000 6 N 2.561299 5.340312 8.681843 3.079240 4.874556 7 N 5.883406 4.486831 6.303698 2.865014 1.348949 8 N 7.040681 4.502040 5.882528 4.817909 2.186602 9 N 9.337078 12.835793 15.726774 9.495078 11.239327 10 C 3.801727 2.864493 5.660955 1.406917 2.463474 11 C 2.835112 3.117273 6.350479 2.386621 3.818263 12 C 3.566961 2.875198 6.370006 2.405939 1.450604 13 C 4.987885 2.363927 4.129151 2.416534 2.827162 14 C 3.955028 4.145548 6.366187 2.812435 5.007567 15 C 1.745151 4.161551 7.819313 2.982073 4.307327 16 C 5.222131 1.351857 3.585099 3.725722 3.281229 17 C 6.217592 3.612181 3.610663 2.754284 3.635639 18 C 2.535431 6.258495 9.941422 4.324317 5.692479 19 C 6.533093 2.337261 2.342458 4.862412 4.317131 20 C 7.371051 4.107574 2.352033 4.143894 4.595148 21 C 5.815836 3.383906 5.776363 4.225345 1.341764 22 C 1.715655 6.008392 10.127001 5.047436 5.827847 23 C 7.477570 3.588649 1.339947 4.991928 4.853737 24 C 3.981689 7.639541 11.095617 5.128458 6.696373 25 C 7.005785 4.995981 6.175877 4.080558 2.086464 26 C 4.699999 8.729399 12.400395 6.496993 7.835343 27 C 4.972568 8.055457 11.023253 4.851608 6.791196 28 C 6.075161 10.004191 13.501726 7.426382 8.879968 29 C 6.290192 9.420024 12.243503 6.033133 7.970641 30 C 6.757002 10.313278 13.429721 7.226214 8.939234 31 C 8.190659 11.711966 14.694624 8.464852 10.200798 32 H 2.790737 2.391290 6.065697 3.303840 4.043036 33 H 3.265078 3.868256 7.410981 2.535450 2.078901 34 H 3.211837 2.281830 6.430108 3.349647 2.061081 35 H 4.399496 4.974350 6.907845 2.505069 5.189643 36 H 4.821081 3.962646 5.432348 3.115049 5.133948 37 H 3.895626 4.682878 7.064239 3.834291 5.915792 38 H 5.156972 4.537841 6.324493 0.973337 2.546967 39 H 6.416705 4.489209 4.495013 2.347187 3.911697 40 H 6.950382 2.580453 2.607902 5.832177 4.985698 41 H 8.323696 5.190473 2.589805 4.773592 5.426424 42 H 5.672517 2.964369 5.833053 4.872279 2.128783 43 H 2.451909 6.814796 11.086818 6.079386 6.625070 44 H 7.962129 5.995365 6.594624 4.684067 3.127181 45 H 4.426065 8.702581 12.638228 6.986975 8.062909 46 H 4.902861 7.431292 10.096335 3.923901 6.122559 47 H 6.776868 10.866176 14.498480 8.466233 9.791488 48 H 7.116205 9.898100 12.362616 6.201228 8.288513 6 7 8 9 10 6 N 0.000000 7 N 5.224211 0.000000 8 N 7.048145 2.254053 0.000000 9 N 7.604729 10.946718 13.037888 0.000000 10 C 3.212261 2.970208 4.411964 10.362821 0.000000 11 C 2.487593 4.469405 5.834483 10.035490 1.555697 12 C 3.588338 2.427238 3.601508 10.445726 1.547703 13 C 4.647406 3.295131 4.151279 11.786666 1.531804 14 C 2.990398 5.402199 6.896245 10.048591 2.546322 15 C 1.295850 4.945316 6.474941 8.859207 2.534076 16 C 5.514077 4.082202 4.241602 12.899955 2.561819 17 C 5.450231 3.622415 4.528260 12.149966 2.550988 18 C 1.380517 6.095820 7.849282 6.853520 4.403856 19 C 6.839532 4.973023 4.701691 14.190159 3.854751 20 C 6.787342 4.591260 4.963091 13.500555 3.842111 21 C 6.099370 2.198839 1.322340 12.504199 3.526157 22 C 2.315478 6.489562 7.943110 7.753887 4.758729 23 C 7.360987 5.160135 5.023679 14.435801 4.321012 24 C 2.460013 6.871559 8.787461 5.378634 5.525081 25 C 6.531412 1.322061 1.355390 12.099415 4.072766 26 C 3.739911 8.065524 9.893816 4.822453 6.812930 27 C 2.839759 6.699211 8.796589 4.823949 5.586933 28 C 4.877599 8.957638 10.874804 3.500218 7.918256 29 C 4.224207 7.745400 9.883628 3.500733 6.887403 30 C 5.070027 8.813716 10.869452 2.586727 7.949595 31 C 6.473866 9.972852 12.054415 1.148864 9.279439 32 H 3.328329 4.934798 5.914220 10.930773 2.141106 33 H 3.031275 2.720212 4.205199 9.473830 2.159104 34 H 3.992467 3.302245 3.914647 11.052087 2.200494 35 H 2.747278 5.334838 7.092796 9.255066 2.808812 36 H 4.030160 5.490278 6.787625 11.009382 2.767880 37 H 3.214189 6.408708 7.849196 10.072407 3.494172 38 H 3.795996 2.055607 4.153931 9.726754 1.936671 39 H 5.212142 3.580241 4.910945 11.435821 2.723640 40 H 7.582530 5.776071 5.182487 15.040624 4.715455 41 H 7.523819 5.206724 5.608804 13.900478 4.717702 42 H 6.398349 3.226225 2.154563 13.060000 3.916071 43 H 3.358244 7.319473 8.669768 7.717915 5.769111 44 H 7.265232 2.101870 2.150597 12.349233 4.911082 45 H 4.093243 8.454319 10.124016 5.627310 7.097902 46 H 2.465606 5.938401 8.097518 5.644248 4.803854 47 H 5.842941 9.912693 11.767324 3.480494 8.899377 48 H 4.859291 7.896740 10.098234 3.480853 7.222227 11 12 13 14 15 11 C 0.000000 12 C 2.543495 0.000000 13 C 2.520956 2.530230 0.000000 14 C 1.530742 3.901674 3.061531 0.000000 15 C 1.507391 2.887602 3.860836 2.489337 0.000000 16 C 3.168107 3.064727 1.393496 3.845606 4.493119 17 C 3.547007 3.661545 1.395461 3.582235 4.887808 18 C 3.670629 4.420661 5.879305 4.268717 2.216291 19 C 4.441642 4.372763 2.449506 4.858934 5.828246 20 C 4.721519 4.817005 2.436655 4.642943 6.143698 21 C 4.798044 2.528259 3.430965 6.003429 5.392084 22 C 3.914203 4.501549 6.160185 4.777452 2.434859 23 C 5.056494 5.075009 2.789209 5.164854 6.511795 24 C 4.938915 5.567579 7.018199 5.309474 3.584802 25 C 5.598364 3.473275 4.011144 6.515464 6.179087 26 C 6.159385 6.710793 8.315140 6.569350 4.720729 27 C 5.221484 5.821325 7.022883 5.356288 4.125351 28 C 7.353633 7.850121 9.419980 7.641923 5.971336 29 C 6.584732 7.102261 8.296667 6.623096 5.511068 30 C 7.535351 8.019999 9.411247 7.664362 6.300484 31 C 8.918954 9.357701 10.719534 8.975780 7.720457 32 H 1.095123 2.808704 2.641728 2.159849 2.117424 33 H 2.859086 1.092782 3.454924 4.187106 2.640608 34 H 2.721517 1.089930 2.897739 4.204026 3.029826 35 H 2.159671 4.169122 3.513133 1.090447 2.735106 36 H 2.170103 4.239766 2.692617 1.092365 3.443185 37 H 2.162451 4.697508 4.010957 1.092030 2.723013 38 H 3.226785 2.447856 2.688942 3.763865 3.748396 39 H 3.731947 3.917260 2.133004 3.572649 4.906688 40 H 5.160403 5.044415 3.426019 5.651937 6.478873 41 H 5.602245 5.736685 3.423530 5.338258 6.998067 42 H 4.941644 2.861259 3.750755 6.230450 5.526214 43 H 4.949119 5.359123 7.156628 5.826452 3.494471 44 H 6.458036 4.456334 4.798707 7.242631 7.037172 45 H 6.335692 6.879767 8.581746 6.866576 4.840569 46 H 4.574708 5.214258 6.171543 4.609976 3.723576 47 H 8.291813 8.757437 10.407889 8.612551 6.867137 48 H 7.055614 7.540964 8.548203 6.961215 6.148490 16 17 18 19 20 16 C 0.000000 17 C 2.373093 0.000000 18 C 6.632557 6.767111 0.000000 19 C 1.383833 2.789408 7.989958 0.000000 20 C 2.755847 1.392027 8.106313 2.427813 0.000000 21 C 3.400147 4.187037 6.865421 4.127928 4.806905 22 C 6.649263 7.245668 1.368315 8.004717 8.519573 23 C 2.362502 2.386245 8.616304 1.386725 1.385422 24 C 7.908845 7.745156 1.475057 9.256285 9.116280 25 C 4.533091 4.157183 7.381077 5.130467 4.789891 26 C 9.123338 9.105556 2.508319 10.485113 10.472726 27 C 8.096887 7.515006 2.483837 9.393133 8.887266 28 C 10.318898 10.099403 3.779030 11.672108 11.478005 29 C 9.420022 8.686089 3.763259 10.697975 10.045759 30 C 10.451415 9.911830 4.266817 11.768448 11.284667 31 C 11.805151 11.137233 5.704663 13.106758 12.498748 32 H 2.765679 3.843179 4.315320 3.984556 4.807662 33 H 4.122886 4.471057 3.654538 5.449165 5.722765 34 H 2.942163 4.210802 4.674489 4.230427 5.210789 35 H 4.556641 3.776844 4.067243 5.573794 4.937397 36 H 3.388254 2.955249 5.334040 4.163397 3.801716 37 H 4.578396 4.587378 4.290676 5.535753 5.538831 38 H 3.964694 2.856888 4.913986 5.015565 4.170880 39 H 3.354533 1.083656 6.546448 3.873022 2.148848 40 H 2.153663 3.872018 8.654549 1.082655 3.413034 41 H 3.838869 2.167469 8.869648 3.400133 1.083191 42 H 3.332243 4.693877 7.090026 3.994702 5.205028 43 H 7.564438 8.280546 2.213360 8.911303 9.542807 44 H 5.407635 4.677099 8.122347 5.877430 5.193283 45 H 9.246785 9.497387 2.735751 10.611961 10.839461 46 H 7.327915 6.549743 2.671907 8.579128 7.910868 47 H 11.255069 11.132889 4.655704 12.617269 12.510243 48 H 9.759519 8.770091 4.633403 10.981727 10.094814 21 22 23 24 25 21 C 0.000000 22 C 6.832050 0.000000 23 C 4.757302 8.823917 0.000000 24 C 7.929412 2.537206 9.767486 0.000000 25 C 2.090772 7.697608 5.220016 8.158665 0.000000 26 C 9.009482 3.023601 11.071052 1.401221 9.319577 27 C 8.098478 3.767016 9.712692 1.400752 7.980348 28 C 10.085647 4.405509 12.173395 2.421821 10.193316 29 C 9.278367 4.948509 10.947235 2.421685 8.980582 30 C 10.206485 5.204247 12.116962 2.791907 10.038623 31 C 11.468483 6.617965 13.393752 4.229770 11.157081 32 H 4.770872 4.231461 4.836030 5.696910 5.925477 33 H 3.246740 3.812902 6.102544 4.686170 3.888077 34 H 2.643441 4.437798 5.189266 5.965363 4.134341 35 H 6.320205 4.867179 5.700073 4.857318 6.509391 36 H 5.985691 5.799171 4.306193 6.371926 6.460604 37 H 6.875934 4.680521 5.932022 5.329684 7.535585 38 H 3.771299 5.618064 5.061666 5.617901 3.252491 39 H 4.682758 7.215549 3.372763 7.353262 4.243052 40 H 4.579120 8.521136 2.162817 9.984780 5.827958 41 H 5.644488 9.387517 2.141177 9.781252 5.305577 42 H 1.081179 6.855634 4.881329 8.268319 3.151686 43 H 7.551035 1.079868 9.794141 2.942173 8.482743 44 H 3.134985 8.547516 5.753975 8.771336 1.080450 45 H 9.151664 2.727734 11.316288 2.161787 9.683507 46 H 7.456527 4.030225 8.801465 2.146223 7.223304 47 H 10.958350 5.069835 13.168240 3.406365 11.127819 48 H 9.610191 5.890844 11.099141 3.406489 9.088025 26 27 28 29 30 26 C 0.000000 27 C 2.416416 0.000000 28 C 1.385712 2.791322 0.000000 29 C 2.790479 1.386778 2.428164 0.000000 30 C 2.407527 2.408028 1.400184 1.399143 0.000000 31 C 3.721543 3.722675 2.455468 2.455476 1.437863 32 H 6.806807 6.149482 8.076179 7.528437 8.390641 33 H 5.783780 4.967478 6.883017 6.210831 7.065815 34 H 6.994222 6.434741 8.226592 7.755466 8.561214 35 H 6.180289 4.650792 7.119076 5.834041 6.969916 36 H 7.650644 6.339996 8.706325 7.574852 8.672468 37 H 6.464617 5.526529 7.556350 6.767201 7.687354 38 H 6.954523 5.263350 7.816545 6.352142 7.553736 39 H 8.743595 6.944016 9.629478 8.023131 9.308862 40 H 11.155416 10.228382 12.390819 11.560089 12.575464 41 H 11.162297 9.421802 12.093896 10.501292 11.792936 42 H 9.279010 8.598454 10.434946 9.833244 10.685923 43 H 2.916892 4.305093 4.248128 5.303539 5.278678 44 H 9.938593 8.449371 10.711386 9.340573 10.437018 45 H 1.084565 3.403864 2.134057 3.874921 3.386279 46 H 3.394095 1.083584 3.874820 2.149073 3.394974 47 H 2.149457 3.875398 1.084111 3.408717 2.156472 48 H 3.874656 2.150667 3.408610 1.084207 2.155032 31 32 33 34 35 31 C 0.000000 32 H 9.799569 0.000000 33 H 8.391196 3.331626 0.000000 34 H 9.939737 2.564494 1.782793 0.000000 35 H 8.218042 3.061709 4.263155 4.697229 0.000000 36 H 9.956174 2.504142 4.745593 4.523982 1.777708 37 H 8.999328 2.488971 4.907788 4.832396 1.774799 38 H 8.733786 4.038591 2.563259 3.505385 3.447077 39 H 10.465551 4.296449 4.512993 4.670637 3.443536 40 H 13.940276 4.520392 6.127608 4.696832 6.460720 41 H 12.942925 5.781461 6.577647 6.218453 5.488223 42 H 11.994711 4.679103 3.638121 2.535594 6.706023 43 H 6.620796 5.167918 4.627950 5.199488 5.929803 44 H 11.467270 6.865626 4.777450 5.186089 7.123657 45 H 4.587355 6.828721 5.987037 6.996942 6.638654 46 H 4.601626 5.586914 4.466583 5.936447 3.805540 47 H 2.673520 8.952779 7.776899 9.066050 8.135423 48 H 2.673042 8.063843 6.698318 8.296900 6.060132 36 37 38 39 40 36 H 0.000000 37 H 1.774223 0.000000 38 H 3.960121 4.799094 0.000000 39 H 3.086499 4.627083 2.395616 0.000000 40 H 4.984712 6.206313 5.990839 4.955612 0.000000 41 H 4.456833 6.227133 4.730942 2.502849 4.297050 42 H 6.207103 6.992354 4.582128 5.346912 4.208645 43 H 6.843886 5.658153 6.595938 8.270394 9.361480 44 H 7.146914 8.296643 3.770046 4.604986 6.603453 45 H 7.953903 6.668553 7.473993 9.247603 11.194408 46 H 5.519225 4.931291 4.344894 5.922136 9.465954 47 H 9.688599 8.464449 8.849978 10.689095 13.298893 48 H 7.827327 7.187591 6.446213 8.001871 11.900414 41 42 43 44 45 41 H 0.000000 42 H 6.128658 0.000000 43 H 10.429656 7.506165 0.000000 44 H 5.509669 4.167953 9.335867 0.000000 45 H 11.600675 9.299467 2.266767 10.381684 0.000000 46 H 8.399626 8.023213 4.774019 7.661214 4.294820 47 H 13.147172 11.261077 4.704549 11.656078 2.461895 48 H 10.445703 10.255338 6.323646 9.333847 4.959065 46 47 48 46 H 0.000000 47 H 4.958913 0.000000 48 H 2.485698 4.301027 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2894381 0.0617846 0.0598768 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3108.3104954144 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : TetraHydroFuran, Eps= 7.425700 Eps(inf)= 1.974025 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-44069.chk" B after Tr= -0.000428 -0.000143 0.000224 Rot= 1.000000 0.000005 0.000012 0.000010 Ang= 0.00 deg. ExpMin= 1.17D-01 ExpMax= 2.19D+04 ExpMxC= 3.30D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 1009 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 1009 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= 41314563. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 1659. Iteration 1 A*A^-1 deviation from orthogonality is 3.33D-15 for 3680 241. Iteration 1 A^-1*A deviation from unit magnitude is 3.44D-15 for 3188. Iteration 1 A^-1*A deviation from orthogonality is 3.05D-15 for 820 242. Error on total polarization charges = 0.00945 SCF Done: E(RM062X) = -1794.87981444 A.U. after 10 cycles NFock= 10 Conv=0.79D-08 -V/T= 2.0070 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000019675 -0.000012675 -0.000005880 2 9 -0.000000250 -0.000002868 -0.000000618 3 9 -0.000001922 0.000001092 -0.000000200 4 8 0.000000637 0.000003613 0.000000015 5 7 0.000003727 0.000004734 0.000008998 6 7 -0.000001471 -0.000004373 0.000004222 7 7 -0.000002071 -0.000000518 0.000003887 8 7 -0.000001253 -0.000000127 0.000003770 9 7 0.020416564 0.005869415 -0.009553044 10 6 0.000002697 -0.000003428 -0.000002901 11 6 0.000002497 -0.000001464 -0.000001599 12 6 0.000001931 -0.000005702 -0.000000127 13 6 -0.000001583 0.000008097 0.000003352 14 6 0.000001626 0.000000731 -0.000001088 15 6 -0.000012834 -0.000008530 0.000015553 16 6 0.000000264 0.000001760 0.000000620 17 6 0.000000554 -0.000003516 -0.000000030 18 6 -0.000006057 -0.000008406 0.000021935 19 6 -0.000000364 -0.000000566 -0.000000208 20 6 -0.000000935 0.000001860 0.000000603 21 6 -0.000000989 -0.000005240 0.000000324 22 6 0.000004693 0.000010983 -0.000015962 23 6 0.000001360 0.000000909 0.000000379 24 6 0.000056476 0.000016447 -0.000028098 25 6 -0.000001143 -0.000000060 0.000004821 26 6 -0.000093596 -0.000022897 -0.000001504 27 6 -0.000059685 -0.000018328 0.000067759 28 6 0.000007051 0.000079002 -0.000239166 29 6 0.000211599 -0.000013600 0.000138513 30 6 -0.000510706 -0.000144685 0.000234017 31 6 -0.019978793 -0.005738954 0.009346659 32 1 -0.000006267 0.000001454 -0.000005651 33 1 -0.000000451 -0.000000579 -0.000000284 34 1 0.000003730 -0.000003350 0.000001219 35 1 -0.000001353 0.000002627 -0.000002754 36 1 -0.000000855 -0.000000530 -0.000002642 37 1 0.000001749 0.000001188 -0.000003835 38 1 -0.000003235 -0.000000705 -0.000000495 39 1 -0.000000301 0.000003344 0.000000966 40 1 0.000000172 -0.000001437 -0.000000252 41 1 -0.000000651 0.000003086 0.000000579 42 1 0.000001135 -0.000002236 0.000003717 43 1 0.000000034 -0.000001927 -0.000004681 44 1 -0.000000530 0.000001072 0.000005827 45 1 -0.000010237 -0.000007699 0.000003351 46 1 -0.000007805 -0.000001107 0.000005032 47 1 0.000005866 -0.000001124 0.000001132 48 1 0.000000649 0.000005219 -0.000006232 ------------------------------------------------------------------- Cartesian Forces: Max 0.020416564 RMS 0.002716314 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.023292060 RMS 0.001444986 Search for a local minimum. Step number 254 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 63 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Use linear search instead of GDIIS. Skip linear search -- no minimum in search direction. Steepest descent instead of Quadratic search. Steepest descent step scaled to max of 0.05000. Iteration 1 RMS(Cart)= 0.00313746 RMS(Int)= 0.00000013 Iteration 2 RMS(Cart)= 0.00000037 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29786 -0.00001 0.00000 -0.00002 -0.00002 3.29783 R2 3.24212 0.00002 0.00000 0.00005 0.00005 3.24216 R3 2.55464 -0.00000 0.00000 -0.00000 -0.00000 2.55464 R4 2.53213 0.00000 0.00000 0.00000 0.00000 2.53214 R5 2.65869 0.00000 0.00000 0.00000 0.00000 2.65869 R6 1.83934 -0.00000 0.00000 -0.00000 -0.00000 1.83934 R7 2.54914 -0.00000 0.00000 -0.00000 -0.00000 2.54914 R8 2.74124 0.00000 0.00000 0.00001 0.00001 2.74125 R9 2.53557 -0.00000 0.00000 -0.00000 -0.00000 2.53556 R10 2.44880 0.00001 0.00000 0.00003 0.00003 2.44883 R11 2.60880 0.00001 0.00000 0.00002 0.00002 2.60882 R12 2.49833 0.00000 0.00000 0.00000 0.00000 2.49833 R13 2.49886 0.00000 0.00000 0.00000 0.00000 2.49886 R14 2.56132 -0.00000 0.00000 -0.00000 -0.00000 2.56132 R15 2.17104 0.02329 0.00000 0.05000 0.05000 2.22104 R16 2.93984 0.00000 0.00000 0.00000 0.00000 2.93984 R17 2.92473 -0.00000 0.00000 -0.00000 -0.00000 2.92473 R18 2.89469 0.00000 0.00000 0.00000 0.00000 2.89469 R19 2.89268 -0.00000 0.00000 -0.00000 -0.00000 2.89268 R20 2.84856 0.00000 0.00000 0.00001 0.00001 2.84856 R21 2.06948 0.00000 0.00000 0.00000 0.00000 2.06948 R22 2.06506 -0.00000 0.00000 -0.00000 -0.00000 2.06506 R23 2.05967 -0.00000 0.00000 -0.00000 -0.00000 2.05967 R24 2.63333 0.00000 0.00000 0.00000 0.00000 2.63333 R25 2.63704 -0.00000 0.00000 -0.00000 -0.00000 2.63704 R26 2.06065 -0.00000 0.00000 -0.00000 -0.00000 2.06065 R27 2.06427 0.00000 0.00000 0.00000 0.00000 2.06427 R28 2.06364 0.00000 0.00000 0.00000 0.00000 2.06364 R29 2.61507 0.00000 0.00000 0.00000 0.00000 2.61507 R30 2.63055 0.00000 0.00000 0.00000 0.00000 2.63055 R31 2.04781 0.00000 0.00000 0.00000 0.00000 2.04781 R32 2.58574 -0.00001 0.00000 -0.00002 -0.00002 2.58572 R33 2.78745 0.00004 0.00000 0.00009 0.00009 2.78755 R34 2.62053 -0.00000 0.00000 -0.00000 -0.00000 2.62053 R35 2.04592 0.00000 0.00000 0.00000 0.00000 2.04592 R36 2.61807 -0.00000 0.00000 -0.00000 -0.00000 2.61807 R37 2.04693 0.00000 0.00000 0.00000 0.00000 2.04693 R38 2.04313 -0.00000 0.00000 -0.00000 -0.00000 2.04313 R39 2.04066 -0.00000 0.00000 -0.00001 -0.00001 2.04065 R40 2.64792 -0.00007 0.00000 -0.00015 -0.00015 2.64777 R41 2.64704 -0.00007 0.00000 -0.00015 -0.00015 2.64689 R42 2.04175 0.00000 0.00000 0.00000 0.00000 2.04175 R43 2.61862 0.00009 0.00000 0.00019 0.00019 2.61881 R44 2.04953 0.00001 0.00000 0.00002 0.00002 2.04955 R45 2.62063 0.00009 0.00000 0.00019 0.00019 2.62082 R46 2.04768 0.00000 0.00000 0.00001 0.00001 2.04768 R47 2.64596 -0.00017 0.00000 -0.00037 -0.00037 2.64560 R48 2.04867 0.00001 0.00000 0.00001 0.00001 2.04869 R49 2.64400 -0.00018 0.00000 -0.00038 -0.00038 2.64362 R50 2.04885 0.00001 0.00000 0.00001 0.00001 2.04887 R51 2.71717 0.00050 0.00000 0.00107 0.00107 2.71824 A1 1.56070 -0.00000 0.00000 -0.00001 -0.00001 1.56069 A2 1.87635 -0.00000 0.00000 -0.00000 -0.00000 1.87635 A3 2.09758 0.00000 0.00000 0.00000 0.00000 2.09758 A4 1.91305 -0.00000 0.00000 -0.00000 -0.00000 1.91305 A5 2.26401 -0.00000 0.00000 -0.00000 -0.00000 2.26401 A6 1.95073 0.00001 0.00000 0.00003 0.00003 1.95076 A7 1.79294 0.00000 0.00000 0.00000 0.00000 1.79294 A8 1.79177 -0.00000 0.00000 -0.00000 -0.00000 1.79177 A9 1.87145 0.00000 0.00000 0.00000 0.00000 1.87145 A10 1.90141 0.00000 0.00000 0.00000 0.00000 1.90141 A11 1.92966 -0.00000 0.00000 -0.00000 -0.00000 1.92966 A12 1.92136 -0.00000 0.00000 -0.00000 -0.00000 1.92136 A13 1.91062 0.00000 0.00000 0.00000 0.00000 1.91062 A14 1.92853 0.00000 0.00000 0.00000 0.00000 1.92853 A15 1.94037 -0.00000 0.00000 -0.00000 -0.00000 1.94037 A16 1.94838 0.00000 0.00000 0.00000 0.00000 1.94838 A17 1.85789 -0.00000 0.00000 -0.00000 -0.00000 1.85789 A18 1.92056 0.00000 0.00000 0.00000 0.00000 1.92056 A19 1.91219 -0.00000 0.00000 -0.00000 -0.00000 1.91219 A20 1.88232 -0.00000 0.00000 -0.00000 -0.00000 1.88232 A21 1.92777 0.00000 0.00000 0.00000 0.00000 1.92777 A22 1.89948 0.00000 0.00000 0.00000 0.00000 1.89948 A23 1.87788 -0.00000 0.00000 -0.00000 -0.00000 1.87788 A24 1.89333 -0.00000 0.00000 -0.00000 -0.00000 1.89332 A25 1.95317 -0.00000 0.00000 -0.00000 -0.00000 1.95317 A26 1.91161 -0.00000 0.00000 -0.00000 -0.00000 1.91161 A27 2.13272 0.00000 0.00000 0.00000 0.00000 2.13273 A28 2.11511 -0.00000 0.00000 -0.00000 -0.00000 2.11511 A29 2.03535 -0.00000 0.00000 -0.00000 -0.00000 2.03535 A30 1.91672 -0.00000 0.00000 -0.00000 -0.00000 1.91672 A31 1.92914 0.00000 0.00000 0.00000 0.00000 1.92914 A32 1.91892 -0.00000 0.00000 -0.00000 -0.00000 1.91892 A33 1.90343 -0.00000 0.00000 -0.00000 -0.00000 1.90343 A34 1.89927 0.00000 0.00000 0.00000 0.00000 1.89927 A35 1.89592 -0.00000 0.00000 -0.00000 -0.00000 1.89592 A36 1.98867 -0.00000 0.00000 -0.00001 -0.00001 1.98866 A37 2.11414 -0.00000 0.00000 -0.00000 -0.00000 2.11414 A38 2.18037 0.00000 0.00000 0.00001 0.00001 2.18038 A39 2.07458 0.00000 0.00000 0.00000 0.00000 2.07459 A40 2.04855 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2.10991 A59 2.25182 -0.00001 0.00000 -0.00002 -0.00002 2.25180 A60 2.06681 0.00000 0.00000 0.00000 0.00000 2.06681 A61 2.08225 0.00000 0.00000 0.00000 0.00000 2.08225 A62 2.13413 -0.00000 0.00000 -0.00000 -0.00000 2.13413 A63 2.11847 0.00002 0.00000 0.00004 0.00004 2.11851 A64 2.08474 0.00003 0.00000 0.00007 0.00007 2.08481 A65 2.07998 -0.00005 0.00000 -0.00011 -0.00011 2.07987 A66 2.00136 -0.00000 0.00000 -0.00000 -0.00000 2.00136 A67 2.12466 0.00000 0.00000 0.00000 0.00000 2.12466 A68 2.15715 -0.00000 0.00000 -0.00000 -0.00000 2.15715 A69 2.10630 -0.00001 0.00000 -0.00001 -0.00001 2.10629 A70 2.09969 -0.00001 0.00000 -0.00002 -0.00002 2.09967 A71 2.07713 0.00001 0.00000 0.00003 0.00003 2.07716 A72 2.10536 -0.00001 0.00000 -0.00001 -0.00001 2.10534 A73 2.07630 -0.00001 0.00000 -0.00001 -0.00001 2.07629 A74 2.10152 0.00001 0.00000 0.00003 0.00003 2.10155 A75 2.08704 0.00005 0.00000 0.00011 0.00011 2.08715 A76 2.10303 -0.00003 0.00000 -0.00005 -0.00005 2.10297 A77 2.09310 -0.00003 0.00000 -0.00006 -0.00006 2.09305 A78 2.08773 0.00005 0.00000 0.00011 0.00011 2.08784 A79 2.10331 -0.00003 0.00000 -0.00005 -0.00005 2.10325 A80 2.09215 -0.00003 0.00000 -0.00006 -0.00006 2.09209 A81 2.09995 -0.00004 0.00000 -0.00009 -0.00009 2.09986 A82 2.09098 0.00002 0.00000 0.00005 0.00005 2.09103 A83 2.09225 0.00002 0.00000 0.00004 0.00004 2.09230 A84 3.14138 0.00000 0.00000 0.00000 0.00000 3.14138 A85 3.14154 0.00000 0.00000 0.00000 0.00000 3.14154 D1 0.00632 0.00000 0.00000 0.00000 0.00000 0.00632 D2 -3.13700 0.00000 0.00000 0.00000 0.00000 -3.13700 D3 -0.00626 -0.00000 0.00000 -0.00000 -0.00000 -0.00627 D4 3.12697 -0.00000 0.00000 -0.00000 -0.00000 3.12697 D5 -2.89493 -0.00000 0.00000 -0.00000 -0.00000 -2.89493 D6 -0.81598 -0.00000 0.00000 -0.00001 -0.00001 -0.81599 D7 1.30650 -0.00000 0.00000 -0.00001 -0.00001 1.30650 D8 3.02901 -0.00000 0.00000 -0.00000 -0.00000 3.02901 D9 0.01432 0.00000 0.00000 0.00000 0.00000 0.01433 D10 -1.02090 0.00000 0.00000 0.00000 0.00000 -1.02090 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0.00000 -0.00736 D85 0.00532 0.00000 0.00000 0.00000 0.00000 0.00532 D86 -3.12704 0.00000 0.00000 0.00000 0.00000 -3.12704 D87 3.13919 0.00000 0.00000 0.00000 0.00000 3.13919 D88 0.00683 0.00000 0.00000 0.00000 0.00000 0.00683 D89 -2.96320 0.00001 0.00000 0.00002 0.00002 -2.96317 D90 0.17851 0.00001 0.00000 0.00003 0.00003 0.17853 D91 0.18640 0.00001 0.00000 0.00003 0.00003 0.18643 D92 -2.95508 0.00001 0.00000 0.00003 0.00003 -2.95505 D93 3.14090 -0.00000 0.00000 -0.00000 -0.00000 3.14090 D94 -0.00130 0.00000 0.00000 0.00000 0.00000 -0.00130 D95 -0.00251 0.00000 0.00000 0.00000 0.00000 -0.00251 D96 3.13848 0.00000 0.00000 0.00000 0.00000 3.13848 D97 3.14015 -0.00000 0.00000 -0.00000 -0.00000 3.14015 D98 -0.00083 -0.00000 0.00000 -0.00000 -0.00000 -0.00083 D99 -0.00174 -0.00000 0.00000 -0.00000 -0.00000 -0.00174 D100 3.14046 -0.00000 0.00000 -0.00000 -0.00000 3.14046 D101 -3.13351 0.00000 0.00000 0.00000 0.00000 -3.13351 D102 0.02103 0.00000 0.00000 0.00000 0.00000 0.02103 D103 0.00797 0.00000 0.00000 0.00000 0.00000 0.00797 D104 -3.12067 0.00000 0.00000 0.00000 0.00000 -3.12067 D105 3.13511 -0.00000 0.00000 -0.00000 -0.00000 3.13511 D106 -0.00378 -0.00000 0.00000 -0.00000 -0.00000 -0.00378 D107 -0.00637 0.00000 0.00000 0.00000 0.00000 -0.00637 D108 3.13792 -0.00000 0.00000 -0.00000 -0.00000 3.13792 D109 -0.00426 -0.00000 0.00000 -0.00000 -0.00000 -0.00426 D110 -3.13942 0.00000 0.00000 0.00000 0.00000 -3.13942 D111 3.12455 -0.00000 0.00000 -0.00000 -0.00000 3.12455 D112 -0.01061 -0.00000 0.00000 -0.00000 -0.00000 -0.01061 D113 0.00110 -0.00000 0.00000 -0.00000 -0.00000 0.00110 D114 -3.13890 -0.00000 0.00000 -0.00000 -0.00000 -3.13891 D115 3.13995 -0.00000 0.00000 -0.00000 -0.00000 3.13995 D116 -0.00005 -0.00000 0.00000 -0.00000 -0.00000 -0.00005 D117 -0.00112 0.00000 0.00000 0.00000 0.00000 -0.00112 D118 -3.13965 0.00000 0.00000 0.00000 0.00000 -3.13965 D119 3.13408 -0.00000 0.00000 -0.00000 -0.00000 3.13408 D120 -0.00445 0.00000 0.00000 0.00000 0.00000 -0.00445 D121 0.00269 0.00000 0.00000 0.00000 0.00000 0.00269 D122 3.14122 -0.00000 0.00000 -0.00000 -0.00000 3.14122 D123 -3.14048 0.00000 0.00000 0.00000 0.00000 -3.14047 D124 -0.00195 -0.00000 0.00000 -0.00000 -0.00000 -0.00195 Item Value Threshold Converged? Maximum Force 0.023292 0.000002 NO RMS Force 0.001445 0.000001 NO Maximum Displacement 0.044400 0.000006 NO RMS Displacement 0.003137 0.000004 NO Predicted change in Energy=-7.323336D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.753920 -1.552909 2.612760 2 9 0 -3.555246 -0.920952 1.741736 3 9 0 -6.940087 -0.985199 -1.488223 4 8 0 -0.784364 0.305476 -1.223697 5 7 0 -2.200948 2.003589 0.785305 6 7 0 1.568014 -1.039119 0.239262 7 7 0 -1.992013 2.742661 -0.323650 8 7 0 -3.826239 3.466252 0.768498 9 7 0 8.709419 0.786663 -1.737531 10 6 0 -1.506631 -0.180429 -0.118415 11 6 0 -0.868222 -1.539755 0.287618 12 6 0 -1.385511 0.832437 1.045549 13 6 0 -2.976809 -0.397481 -0.489753 14 6 0 -0.781245 -2.489384 -0.909800 15 6 0 0.497080 -1.352140 0.898342 16 6 0 -3.934943 -0.762273 0.454037 17 6 0 -3.421415 -0.239015 -1.802965 18 6 0 2.666935 -0.933796 1.068201 19 6 0 -5.270629 -0.965791 0.154840 20 6 0 -4.753440 -0.434332 -2.156942 21 6 0 -3.303607 2.437676 1.414622 22 6 0 2.412604 -1.174609 2.390921 23 6 0 -5.653281 -0.794413 -1.166982 24 6 0 3.971727 -0.574752 0.481223 25 6 0 -2.990396 3.608613 -0.288942 26 6 0 5.155064 -0.658579 1.226798 27 6 0 4.032352 -0.140443 -0.849036 28 6 0 6.371951 -0.308503 0.663674 29 6 0 5.245054 0.210586 -1.423110 30 6 0 6.418279 0.128378 -0.665595 31 6 0 7.679105 0.490657 -1.255641 32 1 0 -1.521413 -1.972968 1.052447 33 1 0 -0.340621 1.141465 1.128474 34 1 0 -1.715298 0.405146 1.992444 35 1 0 -0.120102 -2.068685 -1.668072 36 1 0 -1.770075 -2.646950 -1.346439 37 1 0 -0.382668 -3.454917 -0.591348 38 1 0 -1.022573 1.241973 -1.340362 39 1 0 -2.695673 0.036120 -2.559211 40 1 0 -5.980860 -1.244564 0.922954 41 1 0 -5.095837 -0.312317 -3.177324 42 1 0 -3.672007 1.983326 2.323904 43 1 0 3.091263 -1.143782 3.230314 44 1 0 -3.111938 4.366582 -1.049261 45 1 0 5.131953 -1.011007 2.252253 46 1 0 3.115628 -0.080150 -1.423618 47 1 0 7.285929 -0.376458 1.242757 48 1 0 5.289413 0.548888 -2.452238 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.441505 0.000000 3 F 8.737167 4.679092 0.000000 4 O 4.531922 4.239777 6.295136 0.000000 5 N 4.971872 3.361819 6.046588 2.987706 0.000000 6 N 2.561293 5.340336 8.681872 3.079264 4.874557 7 N 5.883415 4.486823 6.303697 2.865026 1.348948 8 N 7.040677 4.502021 5.882538 4.817920 2.186604 9 N 9.364219 12.862475 15.751466 9.519847 11.264179 10 C 3.801725 2.864500 5.660960 1.406919 2.463478 11 C 2.835102 3.117286 6.350487 2.386625 3.818264 12 C 3.566959 2.875204 6.370016 2.405940 1.450607 13 C 4.987879 2.363928 4.129156 2.416534 2.827167 14 C 3.955016 4.145564 6.366198 2.812433 5.007569 15 C 1.745137 4.161561 7.819322 2.982087 4.307325 16 C 5.222128 1.351857 3.585103 3.725724 3.281230 17 C 6.217585 3.612181 3.610666 2.754280 3.635651 18 C 2.535466 6.258542 9.941469 4.324356 5.692499 19 C 6.533090 2.337260 2.342460 4.862412 4.317134 20 C 7.371044 4.107573 2.352034 4.143890 4.595160 21 C 5.815826 3.383890 5.776380 4.225351 1.341763 22 C 1.715680 6.008412 10.127016 5.047447 5.827847 23 C 7.477566 3.588649 1.339949 4.991926 4.853746 24 C 3.981775 7.639639 11.095714 5.128544 6.696434 25 C 7.005790 4.995966 6.175876 4.080571 2.086466 26 C 4.700084 8.729462 12.400431 6.497009 7.835366 27 C 4.972647 8.055616 11.023457 4.851801 6.791316 28 C 6.075340 10.004327 13.501812 7.426438 8.880043 29 C 6.290346 9.420293 12.243848 6.033462 7.970879 30 C 6.757167 10.313464 13.429918 7.226403 8.939384 31 C 8.191391 11.712710 14.695340 8.465555 10.201464 32 H 2.790729 2.391304 6.065700 3.303843 4.043036 33 H 3.265085 3.868265 7.410989 2.535448 2.078904 34 H 3.211823 2.281842 6.430126 3.349647 2.061082 35 H 4.399484 4.974364 6.907857 2.505066 5.189644 36 H 4.821071 3.962667 5.432361 3.115045 5.133955 37 H 3.895610 4.682895 7.064250 3.834290 5.915793 38 H 5.156983 4.537842 6.324487 0.973335 2.546976 39 H 6.416697 4.489209 4.495015 2.347179 3.911710 40 H 6.950380 2.580452 2.607903 5.832178 4.985698 41 H 8.323689 5.190473 2.589806 4.773586 5.426439 42 H 5.672497 2.964352 5.833078 4.872282 2.128782 43 H 2.451924 6.814808 11.086826 6.079395 6.625067 44 H 7.962137 5.995348 6.594617 4.684081 3.127182 45 H 4.426150 8.702654 12.638274 6.987000 8.062950 46 H 4.902962 7.431486 10.096568 3.924107 6.122687 47 H 6.777027 10.866303 14.498564 8.466290 9.791564 48 H 7.116351 9.898376 12.362986 6.201559 8.288748 6 7 8 9 10 6 N 0.000000 7 N 5.224225 0.000000 8 N 7.048150 2.254053 0.000000 9 N 7.631570 10.970217 13.061513 0.000000 10 C 3.212277 2.970214 4.411970 10.388671 0.000000 11 C 2.487614 4.469412 5.834485 10.062041 1.555698 12 C 3.588333 2.427242 3.601512 10.471641 1.547702 13 C 4.647427 3.295133 4.151284 11.812158 1.531805 14 C 2.990423 5.402206 6.896251 10.074241 2.546320 15 C 1.295865 4.945326 6.474940 8.886215 2.534080 16 C 5.514100 4.082197 4.241594 12.926022 2.561823 17 C 5.450253 3.622424 4.528278 12.174294 2.550987 18 C 1.380529 6.095850 7.849303 6.880678 4.403893 19 C 6.839557 4.973016 4.701685 14.215974 3.854756 20 C 6.787367 4.591266 4.963110 13.524619 3.842112 21 C 6.099366 2.198836 1.322342 12.528955 3.526160 22 C 2.315453 6.489573 7.943111 7.780783 4.758736 23 C 7.361013 5.160134 5.023687 14.460722 4.321015 24 C 2.460085 6.871627 8.787521 5.405742 5.525167 25 C 6.531425 1.322061 1.355390 12.122190 4.072773 26 C 3.739915 8.065546 9.893840 4.848651 6.812958 27 C 2.839890 6.699351 8.796711 4.850145 5.587105 28 C 4.877677 8.957695 10.874872 3.525469 7.918341 29 C 4.224437 7.745668 9.883869 3.525982 6.887698 30 C 5.070196 8.813876 10.869598 2.613754 7.949777 31 C 6.474595 9.973498 12.055051 1.175323 9.280161 32 H 3.328348 4.934801 5.914217 10.957622 2.141105 33 H 3.031259 2.720219 4.205206 9.499636 2.159101 34 H 3.992454 3.302247 3.914650 11.078493 2.200493 35 H 2.747301 5.334846 7.092803 9.279993 2.808809 36 H 4.030186 5.490288 6.787636 11.034602 2.767881 37 H 3.214211 6.408715 7.849200 10.098058 3.494170 38 H 3.796016 2.055622 4.153944 9.750729 1.936671 39 H 5.212161 3.580256 4.910970 11.459258 2.723637 40 H 7.582555 5.776061 5.182474 15.066797 4.715460 41 H 7.523843 5.206733 5.608830 13.923572 4.717702 42 H 6.398337 3.226222 2.154564 13.085372 3.916071 43 H 3.358219 7.319481 8.669763 7.744016 5.769113 44 H 7.265249 2.101871 2.150597 12.370693 4.911089 45 H 4.093237 8.454360 10.124060 5.652279 7.097939 46 H 2.465745 5.938535 8.097645 5.669251 4.804049 47 H 5.843002 9.912757 11.767397 3.501613 8.899457 48 H 4.859501 7.897005 10.098478 3.501969 7.222523 11 12 13 14 15 11 C 0.000000 12 C 2.543490 0.000000 13 C 2.520959 2.530233 0.000000 14 C 1.530742 3.901670 3.061535 0.000000 15 C 1.507393 2.887594 3.860840 2.489341 0.000000 16 C 3.168114 3.064732 1.393497 3.845617 4.493126 17 C 3.547006 3.661549 1.395461 3.582234 4.887812 18 C 3.670672 4.420680 5.879345 4.268757 2.216333 19 C 4.441649 4.372771 2.449508 4.858947 5.828253 20 C 4.721520 4.817012 2.436657 4.642945 6.143704 21 C 4.798041 2.528260 3.430970 6.003430 5.392075 22 C 3.914209 4.501549 6.160193 4.777454 2.434859 23 C 5.056499 5.075017 2.789211 5.164862 6.511802 24 C 4.939010 5.567643 7.018288 5.309567 3.584898 25 C 5.598369 3.473280 4.011147 6.515473 6.179094 26 C 6.159424 6.710820 8.315171 6.569373 4.720775 27 C 5.221656 5.821443 7.023069 5.356485 4.125493 28 C 7.353741 7.850210 9.420065 7.642007 5.971461 29 C 6.585016 7.102491 8.296983 6.623414 5.511307 30 C 7.535541 8.020153 9.411435 7.664558 6.300668 31 C 8.919699 9.358396 10.720255 8.976512 7.721206 32 H 1.095123 2.808703 2.641726 2.159849 2.117426 33 H 2.859081 1.092782 3.454924 4.187096 2.640600 34 H 2.721509 1.089930 2.897744 4.204020 3.029807 35 H 2.159670 4.169114 3.513137 1.090447 2.735111 36 H 2.170106 4.239767 2.692625 1.092366 3.443191 37 H 2.162450 4.697503 4.010960 1.092030 2.723014 38 H 3.226787 2.447860 2.688937 3.763861 3.748408 39 H 3.731942 3.917262 2.133003 3.572641 4.906691 40 H 5.160413 5.044422 3.426020 5.651952 6.478881 41 H 5.602245 5.736692 3.423532 5.338257 6.998072 42 H 4.941636 2.861258 3.750761 6.230448 5.526196 43 H 4.949119 5.359118 7.156630 5.826449 3.494465 44 H 6.458043 4.456339 4.798709 7.242641 7.037184 45 H 6.335730 6.879809 8.581785 6.866593 4.840609 46 H 4.574914 5.214390 6.171757 4.610210 3.723741 47 H 8.291908 8.757523 10.407969 8.612622 6.867244 48 H 7.055899 7.541189 8.548531 6.961544 6.148719 16 17 18 19 20 16 C 0.000000 17 C 2.373092 0.000000 18 C 6.632601 6.767150 0.000000 19 C 1.383834 2.789408 7.990004 0.000000 20 C 2.755847 1.392027 8.106354 2.427812 0.000000 21 C 3.400144 4.187053 6.865435 4.127931 4.806924 22 C 6.649277 7.245674 1.368307 8.004732 8.519581 23 C 2.362503 2.386246 8.616349 1.386725 1.385422 24 C 7.908940 7.745242 1.475107 9.256381 9.116369 25 C 4.533082 4.157197 7.381105 5.130456 4.789902 26 C 9.123383 9.105574 2.508323 10.485158 10.472747 27 C 8.097065 7.515207 2.483863 9.393318 8.887471 28 C 10.319007 10.099462 3.779124 11.672215 11.478067 29 C 9.420323 8.686433 3.763369 10.698289 10.046110 30 C 10.451604 9.912021 4.266948 11.768640 11.284860 31 C 11.805886 11.137932 5.705363 13.107491 12.499445 32 H 2.765683 3.843172 4.315366 3.984561 4.807658 33 H 4.122891 4.471057 3.654549 5.449172 5.722768 34 H 2.942173 4.210808 4.674500 4.230442 5.210800 35 H 4.556651 3.776845 4.067276 5.573806 4.937401 36 H 3.388270 2.955248 5.334082 4.163414 3.801718 37 H 4.578408 4.587376 4.290715 5.535766 5.538833 38 H 3.964690 2.856881 4.914022 5.015559 4.170872 39 H 3.354532 1.083656 6.546482 3.873022 2.148849 40 H 2.153664 3.872018 8.654596 1.082655 3.413033 41 H 3.838869 2.167470 8.869687 3.400132 1.083191 42 H 3.332244 4.693894 7.090033 3.994712 5.205051 43 H 7.564445 8.280548 2.213341 8.911311 9.542810 44 H 5.407623 4.677111 8.122378 5.877415 5.193290 45 H 9.246840 9.497414 2.735737 10.612017 10.839491 46 H 7.328126 6.549967 2.671928 8.579347 7.911096 47 H 11.255172 11.132948 4.655771 12.617370 12.510305 48 H 9.759831 8.770454 4.633491 10.982058 10.095188 21 22 23 24 25 21 C 0.000000 22 C 6.832045 0.000000 23 C 4.757315 8.823929 0.000000 24 C 7.929467 2.537251 9.767580 0.000000 25 C 2.090772 7.697616 5.220015 8.158729 0.000000 26 C 9.009505 3.023666 11.071086 1.401140 9.319598 27 C 8.098589 3.767016 9.712892 1.400674 7.980484 28 C 10.085725 4.405673 12.173480 2.421828 10.193371 29 C 9.278592 4.948573 10.947572 2.421694 8.980844 30 C 10.206627 5.204373 12.117157 2.791988 10.038778 31 C 11.469139 6.618653 13.394469 4.230419 11.157706 32 H 4.770866 4.231475 4.836030 5.697008 5.925478 33 H 3.246742 3.812901 6.102549 4.686222 3.888084 34 H 2.643442 4.437790 5.189280 5.965421 4.134344 35 H 6.320206 4.867175 5.700082 4.857403 6.509401 36 H 5.985699 5.799176 4.306203 6.372020 6.460615 37 H 6.875933 4.680521 5.932031 5.329776 7.535592 38 H 3.771307 5.618076 5.061659 5.617979 3.252506 39 H 4.682777 7.215550 3.372764 7.353341 4.243075 40 H 4.579117 8.521154 2.162816 9.984877 5.827942 41 H 5.644512 9.387523 2.141176 9.781337 5.305594 42 H 1.081179 6.855620 4.881349 8.268368 3.151685 43 H 7.551023 1.079865 9.794147 2.942196 8.482747 44 H 3.134985 8.547527 5.753969 8.771401 1.080450 45 H 9.151706 2.727793 11.316332 2.161711 9.683549 46 H 7.456650 4.030234 8.801693 2.146148 7.223434 47 H 10.958429 5.069973 13.168321 3.406346 11.127882 48 H 9.610417 5.890897 11.099500 3.406472 9.088289 26 27 28 29 30 26 C 0.000000 27 C 2.416202 0.000000 28 C 1.385812 2.791103 0.000000 29 C 2.790261 1.386877 2.427759 0.000000 30 C 2.407523 2.408020 1.399989 1.398943 0.000000 31 C 3.722100 3.723227 2.455826 2.455828 1.438431 32 H 6.806861 6.149642 8.076310 7.528703 8.390830 33 H 5.783802 4.967568 6.883100 6.211029 7.065957 34 H 6.994254 6.434840 8.226695 7.755667 8.561357 35 H 6.180294 4.651001 7.119131 5.834379 6.970112 36 H 7.650667 6.340201 8.706403 7.575185 8.672665 37 H 6.464645 5.526712 7.556446 6.767496 7.687548 38 H 6.954538 5.263530 7.816592 6.352460 7.553918 39 H 8.743600 6.944221 9.629515 8.023485 9.309050 40 H 11.155470 10.228561 12.390939 11.560391 12.575655 41 H 11.162309 9.422012 12.093942 10.501653 11.793127 42 H 9.279034 8.598552 10.435034 9.833448 10.686056 43 H 2.916980 4.305048 4.248323 5.303535 5.278782 44 H 9.938612 8.449512 10.711429 9.340845 10.437174 45 H 1.084573 3.403675 2.134172 3.874710 3.386248 46 H 3.393903 1.083588 3.874605 2.149182 3.394935 47 H 2.149520 3.875186 1.084118 3.408319 2.156267 48 H 3.874446 2.150729 3.408213 1.084214 2.154822 31 32 33 34 35 31 C 0.000000 32 H 9.800319 0.000000 33 H 8.391874 3.331628 0.000000 34 H 9.940432 2.564490 1.782792 0.000000 35 H 8.218757 3.061709 4.263140 4.697219 0.000000 36 H 9.956898 2.504144 4.745589 4.523983 1.777709 37 H 9.000057 2.488971 4.907778 4.832387 1.774800 38 H 8.734463 4.038592 2.563262 3.505388 3.447072 39 H 10.466228 4.296440 4.512990 4.670640 3.443531 40 H 13.941016 4.520399 6.127616 4.696847 6.460734 41 H 12.943600 5.781456 6.577649 6.218464 5.488225 42 H 11.995372 4.679093 3.638120 2.535592 6.706019 43 H 6.621441 5.167923 4.627949 5.199474 5.929797 44 H 11.467869 6.865627 4.777459 5.186092 7.123670 45 H 4.587843 6.828777 5.987076 6.996988 6.638653 46 H 4.602104 5.587111 4.466673 5.936568 3.805782 47 H 2.673662 8.952896 7.776980 9.066147 8.135469 48 H 2.673175 8.064113 6.698501 8.297098 6.060483 36 37 38 39 40 36 H 0.000000 37 H 1.774224 0.000000 38 H 3.960116 4.799091 0.000000 39 H 3.086489 4.627074 2.395608 0.000000 40 H 4.984731 6.206329 5.990833 4.955611 0.000000 41 H 4.456831 6.227131 4.730933 2.502850 4.297049 42 H 6.207110 6.992348 4.582134 5.346929 4.208651 43 H 6.843886 5.658148 6.595950 8.270393 9.361490 44 H 7.146925 8.296653 3.770062 4.605011 6.603431 45 H 7.953922 6.668569 7.474021 9.247616 11.194473 46 H 5.519466 4.931511 4.345072 5.922357 9.466169 47 H 9.688667 8.464528 8.850030 10.689133 13.299007 48 H 7.827677 7.187898 6.446533 8.002248 11.900733 41 42 43 44 45 41 H 0.000000 42 H 6.128685 0.000000 43 H 10.429658 7.506144 0.000000 44 H 5.509683 4.167952 9.335876 0.000000 45 H 11.600697 9.299509 2.266859 10.381725 0.000000 46 H 8.399854 8.023331 4.773991 7.661342 4.294658 47 H 13.147219 11.261164 4.704721 11.656132 2.461981 48 H 10.446092 10.255544 6.323638 9.334122 4.958861 46 47 48 46 H 0.000000 47 H 4.958706 0.000000 48 H 2.485777 4.300620 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2892922 0.0617374 0.0598291 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3107.4342047478 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : TetraHydroFuran, Eps= 7.425700 Eps(inf)= 1.974025 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-44069.chk" B after Tr= 0.000428 0.000145 -0.000221 Rot= 1.000000 -0.000005 -0.000012 -0.000010 Ang= -0.00 deg. ExpMin= 1.17D-01 ExpMax= 2.19D+04 ExpMxC= 3.30D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 1009 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 1009 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= 41359107. Iteration 1 A*A^-1 deviation from unit magnitude is 3.22D-15 for 553. Iteration 1 A*A^-1 deviation from orthogonality is 3.33D-15 for 3682 241. Iteration 1 A^-1*A deviation from unit magnitude is 3.22D-15 for 553. Iteration 1 A^-1*A deviation from orthogonality is 2.68D-15 for 2355 2248. Error on total polarization charges = 0.00946 SCF Done: E(RM062X) = -1794.87932471 A.U. after 10 cycles NFock= 10 Conv=0.84D-08 -V/T= 2.0070 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000038696 0.000000776 0.000002635 2 9 0.000002016 -0.000003045 -0.000000149 3 9 0.000002778 0.000001672 0.000001048 4 8 0.000003979 -0.000002137 0.000004912 5 7 0.000006114 0.000001734 0.000010004 6 7 0.000003357 0.000006498 -0.000011967 7 7 0.000000008 -0.000000953 0.000000984 8 7 0.000000977 -0.000004012 0.000006035 9 7 -0.035992098 -0.010337103 0.016835178 10 6 0.000001105 0.000003524 -0.000004973 11 6 -0.000001245 -0.000002166 -0.000003974 12 6 -0.000001381 -0.000001953 -0.000001302 13 6 -0.000002492 0.000004625 0.000004999 14 6 0.000006366 -0.000002769 -0.000001662 15 6 0.000019400 0.000001480 -0.000018802 16 6 -0.000001778 0.000001860 0.000000003 17 6 0.000000856 -0.000003336 -0.000001518 18 6 0.000013533 0.000001626 -0.000043715 19 6 0.000000841 -0.000000354 0.000000352 20 6 0.000000622 0.000002462 0.000000240 21 6 -0.000004997 -0.000002956 0.000001960 22 6 -0.000011965 -0.000002773 0.000027394 23 6 -0.000002667 0.000000313 -0.000000210 24 6 -0.000100223 -0.000023416 0.000046860 25 6 0.000000288 -0.000000701 0.000004091 26 6 0.000168524 0.000018049 -0.000007600 27 6 0.000101804 0.000057699 -0.000114544 28 6 -0.000012386 -0.000137600 0.000418206 29 6 -0.000373761 0.000029383 -0.000246122 30 6 0.000899885 0.000257849 -0.000414858 31 6 0.035218644 0.010120020 -0.016475140 32 1 -0.000004821 0.000001615 -0.000005077 33 1 0.000000147 0.000001819 -0.000000389 34 1 0.000002105 -0.000003089 0.000002023 35 1 -0.000001815 0.000002962 -0.000003415 36 1 0.000000606 0.000001318 0.000000086 37 1 0.000001234 0.000001032 -0.000004591 38 1 -0.000004048 0.000002252 -0.000000817 39 1 -0.000000965 0.000003202 0.000000419 40 1 0.000000345 -0.000001394 -0.000000185 41 1 -0.000000305 0.000003161 0.000000755 42 1 0.000000770 -0.000002077 0.000003942 43 1 0.000001686 -0.000003595 0.000003329 44 1 -0.000000396 0.000000929 0.000005796 45 1 0.000019648 0.000002213 -0.000013116 46 1 0.000013118 0.000005960 -0.000010873 47 1 -0.000009529 -0.000000858 -0.000006770 48 1 -0.000002578 0.000000252 0.000010518 ------------------------------------------------------------------- Cartesian Forces: Max 0.035992098 RMS 0.004788171 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.041057972 RMS 0.002547141 Search for a local minimum. Step number 255 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 63 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Use linear search instead of GDIIS. Skip linear search -- no minimum in search direction. Steepest descent instead of Quadratic search. Steepest descent step scaled to max of 0.05000. Iteration 1 RMS(Cart)= 0.00313855 RMS(Int)= 0.00000014 Iteration 2 RMS(Cart)= 0.00000039 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29783 0.00002 0.00000 0.00002 0.00002 3.29786 R2 3.24216 -0.00004 0.00000 -0.00005 -0.00005 3.24212 R3 2.55464 0.00000 0.00000 0.00000 0.00000 2.55464 R4 2.53214 -0.00000 0.00000 -0.00000 -0.00000 2.53213 R5 2.65869 -0.00000 0.00000 -0.00000 -0.00000 2.65869 R6 1.83934 0.00000 0.00000 0.00000 0.00000 1.83934 R7 2.54914 0.00000 0.00000 0.00000 0.00000 2.54914 R8 2.74125 -0.00000 0.00000 -0.00001 -0.00001 2.74124 R9 2.53556 0.00000 0.00000 0.00000 0.00000 2.53557 R10 2.44883 -0.00002 0.00000 -0.00003 -0.00003 2.44880 R11 2.60882 -0.00002 0.00000 -0.00002 -0.00002 2.60880 R12 2.49833 -0.00000 0.00000 -0.00000 -0.00000 2.49833 R13 2.49886 -0.00000 0.00000 -0.00000 -0.00000 2.49886 R14 2.56132 0.00000 0.00000 0.00000 0.00000 2.56132 R15 2.22104 -0.04106 0.00000 -0.05000 -0.05000 2.17104 R16 2.93984 -0.00000 0.00000 -0.00000 -0.00000 2.93984 R17 2.92473 0.00000 0.00000 0.00000 0.00000 2.92473 R18 2.89469 -0.00000 0.00000 -0.00000 -0.00000 2.89469 R19 2.89268 0.00000 0.00000 0.00000 0.00000 2.89268 R20 2.84856 -0.00000 0.00000 -0.00001 -0.00001 2.84856 R21 2.06948 -0.00000 0.00000 -0.00000 -0.00000 2.06948 R22 2.06506 0.00000 0.00000 0.00000 0.00000 2.06506 R23 2.05967 0.00000 0.00000 0.00000 0.00000 2.05967 R24 2.63333 -0.00000 0.00000 -0.00000 -0.00000 2.63333 R25 2.63704 0.00000 0.00000 0.00000 0.00000 2.63704 R26 2.06065 0.00000 0.00000 0.00000 0.00000 2.06065 R27 2.06427 -0.00000 0.00000 -0.00000 -0.00000 2.06427 R28 2.06364 -0.00000 0.00000 -0.00000 -0.00000 2.06364 R29 2.61507 -0.00000 0.00000 -0.00000 -0.00000 2.61507 R30 2.63055 -0.00000 0.00000 -0.00000 -0.00000 2.63055 R31 2.04781 -0.00000 0.00000 -0.00000 -0.00000 2.04781 R32 2.58572 0.00001 0.00000 0.00002 0.00002 2.58574 R33 2.78755 -0.00008 0.00000 -0.00010 -0.00010 2.78745 R34 2.62053 0.00000 0.00000 0.00000 0.00000 2.62053 R35 2.04592 -0.00000 0.00000 -0.00000 -0.00000 2.04592 R36 2.61807 0.00000 0.00000 0.00000 0.00000 2.61807 R37 2.04693 -0.00000 0.00000 -0.00000 -0.00000 2.04693 R38 2.04313 0.00000 0.00000 0.00000 0.00000 2.04313 R39 2.04065 0.00000 0.00000 0.00001 0.00001 2.04066 R40 2.64777 0.00013 0.00000 0.00015 0.00015 2.64792 R41 2.64689 0.00012 0.00000 0.00015 0.00015 2.64704 R42 2.04175 -0.00000 0.00000 -0.00000 -0.00000 2.04175 R43 2.61881 -0.00016 0.00000 -0.00019 -0.00019 2.61862 R44 2.04955 -0.00001 0.00000 -0.00002 -0.00002 2.04953 R45 2.62082 -0.00015 0.00000 -0.00019 -0.00019 2.62063 R46 2.04768 -0.00001 0.00000 -0.00001 -0.00001 2.04768 R47 2.64560 0.00030 0.00000 0.00037 0.00037 2.64596 R48 2.04869 -0.00001 0.00000 -0.00001 -0.00001 2.04867 R49 2.64362 0.00031 0.00000 0.00038 0.00038 2.64400 R50 2.04887 -0.00001 0.00000 -0.00001 -0.00001 2.04885 R51 2.71824 -0.00088 0.00000 -0.00107 -0.00107 2.71717 A1 1.56069 0.00000 0.00000 0.00001 0.00001 1.56070 A2 1.87635 -0.00000 0.00000 -0.00000 -0.00000 1.87635 A3 2.09758 -0.00000 0.00000 -0.00000 -0.00000 2.09758 A4 1.91305 0.00000 0.00000 0.00000 0.00000 1.91305 A5 2.26401 0.00000 0.00000 0.00000 0.00000 2.26401 A6 1.95076 -0.00002 0.00000 -0.00003 -0.00003 1.95073 A7 1.79294 -0.00000 0.00000 -0.00000 -0.00000 1.79294 A8 1.79177 0.00000 0.00000 0.00000 0.00000 1.79177 A9 1.87145 -0.00000 0.00000 -0.00000 -0.00000 1.87145 A10 1.90141 -0.00000 0.00000 -0.00000 -0.00000 1.90141 A11 1.92966 0.00000 0.00000 0.00000 0.00000 1.92966 A12 1.92136 0.00000 0.00000 0.00000 0.00000 1.92136 A13 1.91062 -0.00000 0.00000 -0.00000 -0.00000 1.91061 A14 1.92853 -0.00000 0.00000 -0.00000 -0.00000 1.92853 A15 1.94037 0.00000 0.00000 0.00000 0.00000 1.94037 A16 1.94838 -0.00000 0.00000 -0.00000 -0.00000 1.94838 A17 1.85789 0.00000 0.00000 0.00000 0.00000 1.85789 A18 1.92056 -0.00000 0.00000 -0.00000 -0.00000 1.92056 A19 1.91219 -0.00000 0.00000 -0.00000 -0.00000 1.91219 A20 1.88232 0.00000 0.00000 0.00000 0.00000 1.88232 A21 1.92777 -0.00000 0.00000 -0.00000 -0.00000 1.92777 A22 1.89948 -0.00000 0.00000 -0.00000 -0.00000 1.89948 A23 1.87788 0.00000 0.00000 0.00000 0.00000 1.87788 A24 1.89332 0.00000 0.00000 0.00000 0.00000 1.89332 A25 1.95317 0.00000 0.00000 0.00000 0.00000 1.95317 A26 1.91161 -0.00000 0.00000 -0.00000 -0.00000 1.91161 A27 2.13273 -0.00000 0.00000 -0.00000 -0.00000 2.13272 A28 2.11511 0.00000 0.00000 0.00000 0.00000 2.11511 A29 2.03535 0.00000 0.00000 0.00000 0.00000 2.03535 A30 1.91672 0.00000 0.00000 0.00000 0.00000 1.91672 A31 1.92914 -0.00000 0.00000 -0.00000 -0.00000 1.92914 A32 1.91892 0.00000 0.00000 0.00000 0.00000 1.91892 A33 1.90343 0.00000 0.00000 0.00000 0.00000 1.90343 A34 1.89927 -0.00000 0.00000 -0.00000 -0.00000 1.89927 A35 1.89592 0.00000 0.00000 0.00000 0.00000 1.89592 A36 1.98866 0.00001 0.00000 0.00001 0.00001 1.98867 A37 2.11414 0.00000 0.00000 0.00000 0.00000 2.11414 A38 2.18038 -0.00001 0.00000 -0.00001 -0.00001 2.18037 A39 2.07459 -0.00000 0.00000 -0.00000 -0.00000 2.07458 A40 2.04855 0.00000 0.00000 0.00000 0.00000 2.04855 A41 2.16002 -0.00000 0.00000 -0.00000 -0.00000 2.16002 A42 2.12733 -0.00000 0.00000 -0.00000 -0.00000 2.12733 A43 2.06257 0.00000 0.00000 0.00000 0.00000 2.06257 A44 2.09326 0.00000 0.00000 0.00000 0.00000 2.09326 A45 2.00321 0.00003 0.00000 0.00004 0.00004 2.00324 A46 2.07572 -0.00002 0.00000 -0.00003 -0.00003 2.07570 A47 2.20423 -0.00001 0.00000 -0.00001 -0.00001 2.20422 A48 2.04233 -0.00000 0.00000 -0.00000 -0.00000 2.04233 A49 2.11491 0.00000 0.00000 0.00000 0.00000 2.11491 A50 2.12595 0.00000 0.00000 0.00000 0.00000 2.12595 A51 2.06721 -0.00000 0.00000 -0.00000 -0.00000 2.06721 A52 2.12494 -0.00000 0.00000 -0.00000 -0.00000 2.12494 A53 2.09104 0.00000 0.00000 0.00000 0.00000 2.09104 A54 1.92546 -0.00000 0.00000 -0.00000 -0.00000 1.92546 A55 2.13947 0.00000 0.00000 0.00000 0.00000 2.13947 A56 2.21823 0.00000 0.00000 0.00000 0.00000 2.21823 A57 1.92143 -0.00002 0.00000 -0.00002 -0.00002 1.92141 A58 2.10991 0.00001 0.00000 0.00001 0.00001 2.10992 A59 2.25180 0.00001 0.00000 0.00002 0.00002 2.25182 A60 2.06681 -0.00000 0.00000 -0.00000 -0.00000 2.06681 A61 2.08225 -0.00000 0.00000 -0.00000 -0.00000 2.08225 A62 2.13413 0.00000 0.00000 0.00000 0.00000 2.13413 A63 2.11851 -0.00004 0.00000 -0.00004 -0.00004 2.11847 A64 2.08481 -0.00006 0.00000 -0.00007 -0.00007 2.08474 A65 2.07987 0.00009 0.00000 0.00011 0.00011 2.07998 A66 2.00136 0.00000 0.00000 0.00000 0.00000 2.00136 A67 2.12466 -0.00000 0.00000 -0.00000 -0.00000 2.12466 A68 2.15715 0.00000 0.00000 0.00000 0.00000 2.15715 A69 2.10629 0.00001 0.00000 0.00001 0.00001 2.10630 A70 2.09967 0.00001 0.00000 0.00002 0.00002 2.09969 A71 2.07716 -0.00002 0.00000 -0.00003 -0.00003 2.07713 A72 2.10534 0.00001 0.00000 0.00001 0.00001 2.10536 A73 2.07629 0.00001 0.00000 0.00001 0.00001 2.07630 A74 2.10155 -0.00002 0.00000 -0.00003 -0.00003 2.10152 A75 2.08715 -0.00009 0.00000 -0.00011 -0.00011 2.08704 A76 2.10297 0.00004 0.00000 0.00005 0.00005 2.10303 A77 2.09305 0.00005 0.00000 0.00006 0.00006 2.09310 A78 2.08784 -0.00009 0.00000 -0.00011 -0.00011 2.08773 A79 2.10325 0.00005 0.00000 0.00005 0.00005 2.10331 A80 2.09209 0.00005 0.00000 0.00006 0.00006 2.09215 A81 2.09986 0.00007 0.00000 0.00009 0.00009 2.09995 A82 2.09103 -0.00004 0.00000 -0.00005 -0.00005 2.09098 A83 2.09230 -0.00003 0.00000 -0.00004 -0.00004 2.09225 A84 3.14138 -0.00000 0.00000 -0.00000 -0.00000 3.14138 A85 3.14154 -0.00000 0.00000 -0.00000 -0.00000 3.14154 D1 0.00632 -0.00000 0.00000 -0.00000 -0.00000 0.00632 D2 -3.13700 -0.00000 0.00000 -0.00000 -0.00000 -3.13700 D3 -0.00627 0.00000 0.00000 0.00000 0.00000 -0.00626 D4 3.12697 -0.00000 0.00000 -0.00000 -0.00000 3.12697 D5 -2.89493 -0.00000 0.00000 -0.00000 -0.00000 -2.89493 D6 -0.81599 -0.00000 0.00000 -0.00000 -0.00000 -0.81599 D7 1.30650 -0.00000 0.00000 -0.00000 -0.00000 1.30650 D8 3.02901 -0.00000 0.00000 -0.00000 -0.00000 3.02901 D9 0.01433 0.00000 0.00000 0.00000 0.00000 0.01433 D10 -1.02090 0.00000 0.00000 0.00000 0.00000 -1.02090 D11 1.05583 0.00000 0.00000 0.00000 0.00000 1.05583 D12 3.12574 0.00000 0.00000 0.00000 0.00000 3.12574 D13 1.96506 -0.00000 0.00000 -0.00000 -0.00000 1.96506 D14 -2.24139 -0.00000 0.00000 -0.00000 -0.00000 -2.24140 D15 -0.17148 -0.00000 0.00000 -0.00000 -0.00000 -0.17148 D16 -0.02019 -0.00000 0.00000 -0.00000 -0.00000 -0.02019 D17 3.12804 -0.00000 0.00000 -0.00000 -0.00000 3.12804 D18 -3.01905 0.00000 0.00000 0.00000 0.00000 -3.01905 D19 0.12918 0.00000 0.00000 0.00000 0.00000 0.12918 D20 -0.00444 0.00000 0.00000 0.00000 0.00000 -0.00444 D21 3.13896 0.00000 0.00000 0.00000 0.00000 3.13896 D22 -0.00061 -0.00000 0.00000 -0.00000 -0.00000 -0.00061 D23 -3.13509 0.00000 0.00000 0.00000 0.00000 -3.13509 D24 -0.00425 -0.00000 0.00000 -0.00000 -0.00000 -0.00425 D25 3.13203 -0.00000 0.00000 -0.00000 -0.00000 3.13203 D26 0.01622 0.00000 0.00000 0.00000 0.00000 0.01622 D27 -3.13238 -0.00000 0.00000 -0.00000 -0.00000 -3.13238 D28 -0.00733 -0.00000 0.00000 -0.00000 -0.00000 -0.00733 D29 3.13968 -0.00000 0.00000 -0.00000 -0.00000 3.13968 D30 -0.92444 0.00000 0.00000 0.00000 0.00000 -0.92444 D31 1.22749 0.00000 0.00000 0.00000 0.00000 1.22750 D32 -3.00588 0.00000 0.00000 0.00000 0.00000 -3.00587 D33 -2.99050 0.00000 0.00000 0.00001 0.00001 -2.99049 D34 -0.83856 0.00000 0.00000 0.00000 0.00000 -0.83856 D35 1.21126 0.00000 0.00000 0.00000 0.00000 1.21126 D36 1.16951 0.00000 0.00000 0.00001 0.00001 1.16952 D37 -2.96174 0.00000 0.00000 0.00000 0.00000 -2.96174 D38 -0.91192 0.00000 0.00000 0.00000 0.00000 -0.91192 D39 1.29112 0.00000 0.00000 0.00000 0.00000 1.29113 D40 -0.78935 0.00000 0.00000 0.00000 0.00000 -0.78934 D41 -2.90029 0.00000 0.00000 0.00000 0.00000 -2.90029 D42 -2.94453 0.00000 0.00000 0.00000 0.00000 -2.94453 D43 1.25818 0.00000 0.00000 0.00000 0.00000 1.25818 D44 -0.85276 0.00000 0.00000 0.00000 0.00000 -0.85276 D45 -0.83205 -0.00000 0.00000 -0.00000 -0.00000 -0.83205 D46 -2.91252 0.00000 0.00000 0.00000 0.00000 -2.91252 D47 1.25972 0.00000 0.00000 0.00000 0.00000 1.25972 D48 -3.04124 0.00000 0.00000 0.00000 0.00000 -3.04124 D49 0.10203 0.00000 0.00000 0.00000 0.00000 0.10203 D50 1.18402 0.00000 0.00000 0.00000 0.00000 1.18403 D51 -1.95589 0.00000 0.00000 0.00001 0.00001 -1.95589 D52 -0.93483 0.00000 0.00000 0.00000 0.00000 -0.93483 D53 2.20844 0.00000 0.00000 0.00000 0.00000 2.20844 D54 1.10721 -0.00000 0.00000 -0.00000 -0.00000 1.10721 D55 -0.99368 -0.00000 0.00000 -0.00000 -0.00000 -0.99368 D56 -3.08666 -0.00000 0.00000 -0.00000 -0.00000 -3.08666 D57 -1.06057 -0.00000 0.00000 -0.00000 -0.00000 -1.06057 D58 3.12172 -0.00000 0.00000 -0.00000 -0.00000 3.12172 D59 1.02875 -0.00000 0.00000 -0.00000 -0.00000 1.02875 D60 -3.12729 -0.00000 0.00000 -0.00000 -0.00000 -3.12729 D61 1.05500 -0.00000 0.00000 -0.00000 -0.00000 1.05500 D62 -1.03798 -0.00000 0.00000 -0.00000 -0.00000 -1.03798 D63 1.85973 0.00001 0.00000 0.00001 0.00001 1.85974 D64 -1.28379 0.00001 0.00000 0.00001 0.00001 -1.28378 D65 -2.26032 0.00001 0.00000 0.00001 0.00001 -2.26031 D66 0.87935 0.00001 0.00000 0.00001 0.00001 0.87936 D67 -0.17530 0.00000 0.00000 0.00001 0.00001 -0.17530 D68 2.96436 0.00001 0.00000 0.00001 0.00001 2.96437 D69 0.00793 -0.00000 0.00000 -0.00000 -0.00000 0.00793 D70 3.14087 0.00000 0.00000 0.00000 0.00000 3.14087 D71 -3.13527 -0.00000 0.00000 -0.00000 -0.00000 -3.13527 D72 -0.00233 -0.00000 0.00000 -0.00000 -0.00000 -0.00233 D73 3.14001 -0.00000 0.00000 -0.00000 -0.00000 3.14001 D74 0.00742 -0.00000 0.00000 -0.00000 -0.00000 0.00742 D75 0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 D76 -3.13258 0.00000 0.00000 0.00000 0.00000 -3.13258 D77 3.13602 0.00000 0.00000 0.00000 0.00000 3.13602 D78 -0.00377 0.00000 0.00000 0.00000 0.00000 -0.00377 D79 0.00296 0.00000 0.00000 0.00000 0.00000 0.00296 D80 -3.13683 0.00000 0.00000 0.00000 0.00000 -3.13683 D81 0.00150 -0.00000 0.00000 -0.00000 -0.00000 0.00150 D82 -3.13979 -0.00000 0.00000 -0.00000 -0.00000 -3.13979 D83 3.13393 0.00000 0.00000 0.00000 0.00000 3.13393 D84 -0.00736 0.00000 0.00000 0.00000 0.00000 -0.00736 D85 0.00532 -0.00000 0.00000 -0.00000 -0.00000 0.00532 D86 -3.12704 0.00000 0.00000 0.00000 0.00000 -3.12704 D87 3.13919 -0.00000 0.00000 -0.00000 -0.00000 3.13919 D88 0.00683 -0.00000 0.00000 -0.00000 -0.00000 0.00683 D89 -2.96317 0.00001 0.00000 0.00001 0.00001 -2.96316 D90 0.17853 0.00001 0.00000 0.00001 0.00001 0.17854 D91 0.18643 0.00001 0.00000 0.00001 0.00001 0.18644 D92 -2.95505 0.00001 0.00000 0.00001 0.00001 -2.95504 D93 3.14090 -0.00000 0.00000 -0.00000 -0.00000 3.14090 D94 -0.00130 0.00000 0.00000 0.00000 0.00000 -0.00130 D95 -0.00251 0.00000 0.00000 0.00000 0.00000 -0.00251 D96 3.13848 0.00000 0.00000 0.00000 0.00000 3.13848 D97 3.14015 -0.00000 0.00000 -0.00000 -0.00000 3.14015 D98 -0.00083 -0.00000 0.00000 -0.00000 -0.00000 -0.00083 D99 -0.00174 -0.00000 0.00000 -0.00000 -0.00000 -0.00174 D100 3.14046 -0.00000 0.00000 -0.00000 -0.00000 3.14046 D101 -3.13351 0.00000 0.00000 0.00000 0.00000 -3.13351 D102 0.02103 0.00000 0.00000 0.00000 0.00000 0.02103 D103 0.00797 0.00000 0.00000 0.00000 0.00000 0.00797 D104 -3.12067 0.00000 0.00000 0.00000 0.00000 -3.12067 D105 3.13511 -0.00000 0.00000 -0.00000 -0.00000 3.13511 D106 -0.00378 -0.00000 0.00000 -0.00000 -0.00000 -0.00378 D107 -0.00637 -0.00000 0.00000 -0.00000 -0.00000 -0.00637 D108 3.13792 -0.00000 0.00000 -0.00000 -0.00000 3.13792 D109 -0.00426 0.00000 0.00000 0.00000 0.00000 -0.00426 D110 -3.13942 0.00000 0.00000 0.00000 0.00000 -3.13942 D111 3.12455 -0.00000 0.00000 -0.00000 -0.00000 3.12455 D112 -0.01061 -0.00000 0.00000 -0.00000 -0.00000 -0.01062 D113 0.00110 0.00000 0.00000 0.00000 0.00000 0.00110 D114 -3.13891 0.00000 0.00000 0.00000 0.00000 -3.13890 D115 3.13995 0.00000 0.00000 0.00000 0.00000 3.13995 D116 -0.00005 0.00000 0.00000 0.00000 0.00000 -0.00005 D117 -0.00112 -0.00000 0.00000 -0.00000 -0.00000 -0.00112 D118 -3.13965 -0.00000 0.00000 -0.00000 -0.00000 -3.13965 D119 3.13408 -0.00000 0.00000 -0.00000 -0.00000 3.13408 D120 -0.00445 -0.00000 0.00000 -0.00000 -0.00000 -0.00445 D121 0.00269 0.00000 0.00000 0.00000 0.00000 0.00269 D122 3.14122 0.00000 0.00000 0.00000 0.00000 3.14122 D123 -3.14047 -0.00000 0.00000 -0.00000 -0.00000 -3.14048 D124 -0.00195 0.00000 0.00000 0.00000 0.00000 -0.00195 Item Value Threshold Converged? Maximum Force 0.041058 0.000002 NO RMS Force 0.002547 0.000001 NO Maximum Displacement 0.044419 0.000006 NO RMS Displacement 0.003139 0.000004 NO Predicted change in Energy=-1.964981D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.754708 -1.552751 2.612460 2 9 0 -3.554525 -0.920954 1.741723 3 9 0 -6.939593 -0.985351 -1.487992 4 8 0 -0.783909 0.305597 -1.223896 5 7 0 -2.200433 2.003640 0.785202 6 7 0 1.568601 -1.038895 0.238900 7 7 0 -1.991604 2.742718 -0.323770 8 7 0 -3.825791 3.466227 0.768498 9 7 0 8.685914 0.780431 -1.727269 10 6 0 -1.506082 -0.180342 -0.118569 11 6 0 -0.867588 -1.539643 0.287413 12 6 0 -1.384928 0.832528 1.045390 13 6 0 -2.976274 -0.397457 -0.489806 14 6 0 -0.780644 -2.489261 -0.910016 15 6 0 0.497744 -1.351971 0.898048 16 6 0 -3.934323 -0.762291 0.454052 17 6 0 -3.420979 -0.239011 -1.802987 18 6 0 2.667547 -0.933539 1.067781 19 6 0 -5.270021 -0.965869 0.154951 20 6 0 -4.753020 -0.434388 -2.156869 21 6 0 -3.303072 2.437678 1.414590 22 6 0 2.413338 -1.174378 2.390528 23 6 0 -5.652775 -0.794509 -1.166844 24 6 0 3.972235 -0.574436 0.480733 25 6 0 -2.990024 3.608624 -0.288998 26 6 0 5.155668 -0.658248 1.226309 27 6 0 4.032652 -0.140083 -0.849602 28 6 0 6.372446 -0.308146 0.663211 29 6 0 5.245156 0.211014 -1.423814 30 6 0 6.418584 0.128818 -0.666244 31 6 0 7.678846 0.491028 -1.256154 32 1 0 -1.520710 -1.972890 1.052281 33 1 0 -0.340045 1.141604 1.128244 34 1 0 -1.714631 0.405221 1.992308 35 1 0 -0.119569 -2.068528 -1.668329 36 1 0 -1.769495 -2.646867 -1.346589 37 1 0 -0.382003 -3.454778 -0.591596 38 1 0 -1.022168 1.242085 -1.340543 39 1 0 -2.695303 0.036156 -2.559285 40 1 0 -5.980186 -1.244674 0.923115 41 1 0 -5.095495 -0.312388 -3.177226 42 1 0 -3.671391 1.983314 2.323899 43 1 0 3.092056 -1.143529 3.229877 44 1 0 -3.111651 4.366585 -1.049310 45 1 0 5.132622 -1.010700 2.251750 46 1 0 3.115856 -0.079839 -1.424067 47 1 0 7.286463 -0.376071 1.242223 48 1 0 5.289394 0.549335 -2.452933 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.441491 0.000000 3 F 8.737157 4.679091 0.000000 4 O 4.531934 4.239769 6.295136 0.000000 5 N 4.971886 3.361808 6.046579 2.987702 0.000000 6 N 2.561299 5.340301 8.681843 3.079243 4.874535 7 N 5.883428 4.486811 6.303690 2.865015 1.348949 8 N 7.040689 4.502012 5.882522 4.817910 2.186602 9 N 9.337077 12.835769 15.726783 9.495072 11.239275 10 C 3.801735 2.864492 5.660955 1.406918 2.463474 11 C 2.835111 3.117279 6.350477 2.386622 3.818262 12 C 3.566974 2.875192 6.370009 2.405938 1.450604 13 C 4.987884 2.363926 4.129151 2.416534 2.827162 14 C 3.955021 4.145567 6.366196 2.812430 5.007567 15 C 1.745150 4.161544 7.819308 2.982082 4.307322 16 C 5.222123 1.351857 3.585099 3.725722 3.281221 17 C 6.217591 3.612181 3.610663 2.754284 3.635648 18 C 2.535431 6.258478 9.941419 4.324326 5.692461 19 C 6.533081 2.337262 2.342458 4.862411 4.317126 20 C 7.371045 4.107574 2.352033 4.143894 4.595156 21 C 5.815840 3.383882 5.776366 4.225347 1.341764 22 C 1.715655 6.008375 10.126992 5.047453 5.827844 23 C 7.477560 3.588649 1.339947 4.991927 4.853739 24 C 3.981688 7.639522 11.095618 5.128462 6.696343 25 C 7.005803 4.995956 6.175864 4.080559 2.086464 26 C 4.700000 8.729383 12.400394 6.497005 7.835333 27 C 4.972567 8.055432 11.023257 4.851597 6.791133 28 C 6.075161 10.004173 13.501728 7.426390 8.879949 29 C 6.290190 9.419999 12.243509 6.033121 7.970575 30 C 6.757001 10.313255 13.429726 7.226212 8.939190 31 C 8.190658 11.711942 14.694631 8.464848 10.200749 32 H 2.790735 2.391297 6.065683 3.303840 4.043037 33 H 3.265107 3.868253 7.410983 2.535446 2.078901 34 H 3.211834 2.281829 6.430117 3.349646 2.061081 35 H 4.399492 4.974365 6.907859 2.505062 5.189640 36 H 4.821074 3.962674 5.432361 3.115041 5.133952 37 H 3.895612 4.682899 7.064247 3.834286 5.915792 38 H 5.156998 4.537834 6.324487 0.973337 2.546972 39 H 6.416708 4.489209 4.495013 2.347188 3.911711 40 H 6.950366 2.580454 2.607902 5.832177 4.985689 41 H 8.323691 5.190473 2.589805 4.773592 5.426436 42 H 5.672511 2.964348 5.833063 4.872282 2.128783 43 H 2.451909 6.814776 11.086807 6.079404 6.625070 44 H 7.962150 5.995338 6.594604 4.684067 3.127181 45 H 4.426066 8.702569 12.638223 6.986994 8.062922 46 H 4.902860 7.431264 10.096340 3.923875 6.122473 47 H 6.776869 10.866160 14.498482 8.466246 9.791481 48 H 7.116203 9.898071 12.362625 6.201206 8.288428 6 7 8 9 10 6 N 0.000000 7 N 5.224199 0.000000 8 N 7.048125 2.254053 0.000000 9 N 7.604729 10.946678 13.037834 0.000000 10 C 3.212254 2.970205 4.411962 10.362807 0.000000 11 C 2.487593 4.469404 5.834479 10.035491 1.555697 12 C 3.588312 2.427238 3.601507 10.445679 1.547703 13 C 4.647402 3.295124 4.151273 11.786660 1.531804 14 C 2.990405 5.402195 6.896243 10.048607 2.546322 15 C 1.295850 4.945318 6.474934 8.859207 2.534076 16 C 5.514071 4.082187 4.241583 12.899943 2.561819 17 C 5.450232 3.622417 4.528267 12.149973 2.550988 18 C 1.380517 6.095816 7.849265 6.853519 4.403852 19 C 6.839528 4.973008 4.701672 14.190153 3.854751 20 C 6.787344 4.591260 4.963096 13.500566 3.842111 21 C 6.099345 2.198839 1.322340 12.504140 3.526156 22 C 2.315478 6.489574 7.943106 7.753885 4.758732 23 C 7.360986 5.160127 5.023673 14.435806 4.321012 24 C 2.460013 6.871544 8.787433 5.378633 5.525073 25 C 6.531399 1.322061 1.355390 12.099372 4.072763 26 C 3.739909 8.065532 9.893811 4.822453 6.812929 27 C 2.839762 6.699157 8.796525 4.823949 5.586914 28 C 4.877597 8.957636 10.874788 3.500218 7.918251 29 C 4.224210 7.745342 9.883559 3.500733 6.887382 30 C 5.070027 8.813684 10.869407 2.586727 7.949582 31 C 6.473866 9.972816 12.054364 1.148864 9.279425 32 H 3.328330 4.934796 5.914213 10.930775 2.141105 33 H 3.031244 2.720213 4.205201 9.473771 2.159103 34 H 3.992433 3.302245 3.914648 11.052029 2.200494 35 H 2.747287 5.334833 7.092793 9.255083 2.808811 36 H 4.030166 5.490275 6.787627 11.009398 2.767882 37 H 3.214198 6.408705 7.849194 10.072430 3.494172 38 H 3.795998 2.055610 4.153934 9.726743 1.936671 39 H 5.212145 3.580251 4.910960 11.435834 2.723640 40 H 7.582525 5.776053 5.182462 15.040613 4.715455 41 H 7.523823 5.206729 5.608817 13.900498 4.717702 42 H 6.398319 3.226225 2.154563 13.059934 3.916072 43 H 3.358244 7.319489 8.669766 7.717912 5.769115 44 H 7.265223 2.101870 2.150597 12.349197 4.911077 45 H 4.093238 8.454351 10.124035 5.627310 7.097907 46 H 2.465612 5.938319 8.097431 5.644249 4.803824 47 H 5.842939 9.912704 11.767322 3.480494 8.899377 48 H 4.859295 7.896658 10.098143 3.480853 7.222201 11 12 13 14 15 11 C 0.000000 12 C 2.543494 0.000000 13 C 2.520955 2.530232 0.000000 14 C 1.530742 3.901673 3.061538 0.000000 15 C 1.507390 2.887594 3.860834 2.489337 0.000000 16 C 3.168109 3.064726 1.393496 3.845621 4.493114 17 C 3.547002 3.661551 1.395461 3.582233 4.887807 18 C 3.670629 4.420639 5.879301 4.268721 2.216290 19 C 4.441642 4.372764 2.449506 4.858949 5.828240 20 C 4.721514 4.817010 2.436655 4.642943 6.143696 21 C 4.798040 2.528259 3.430964 6.003430 5.392074 22 C 3.914203 4.501543 6.160183 4.777450 2.434859 23 C 5.056491 5.075012 2.789209 5.164863 6.511791 24 C 4.938915 5.567547 7.018194 5.309482 3.584802 25 C 5.598360 3.473275 4.011135 6.515461 6.179087 26 C 6.159382 6.710778 8.315140 6.569345 4.720727 27 C 5.221487 5.821266 7.022873 5.356315 4.125353 28 C 7.353631 7.850098 9.419978 7.641923 5.971335 29 C 6.584735 7.102201 8.296658 6.623122 5.511070 30 C 7.535351 8.019956 9.411241 7.664375 6.300484 31 C 8.918954 9.357656 10.719528 8.975795 7.720457 32 H 1.095123 2.808710 2.641720 2.159849 2.117424 33 H 2.859087 1.092782 3.454924 4.187101 2.640605 34 H 2.721514 1.089930 2.897745 4.204027 3.029807 35 H 2.159671 4.169116 3.513141 1.090447 2.735108 36 H 2.170103 4.239770 2.692627 1.092365 3.443185 37 H 2.162451 4.697507 4.010962 1.092030 2.723011 38 H 3.226786 2.447858 2.688938 3.763859 3.748407 39 H 3.731940 3.917266 2.133004 3.572638 4.906689 40 H 5.160405 5.044414 3.426019 5.651956 6.478867 41 H 5.602239 5.736692 3.423530 5.338254 6.998065 42 H 4.941640 2.861260 3.750759 6.230454 5.526198 43 H 4.949119 5.359119 7.156626 5.826449 3.494471 44 H 6.458032 4.456333 4.798695 7.242626 7.037175 45 H 6.335686 6.879771 8.581748 6.866558 4.840565 46 H 4.574714 5.214181 6.171529 4.610018 3.723580 47 H 8.291809 8.757424 10.407889 8.612544 6.867135 48 H 7.055619 7.540891 8.548191 6.961252 6.148492 16 17 18 19 20 16 C 0.000000 17 C 2.373093 0.000000 18 C 6.632548 6.767114 0.000000 19 C 1.383833 2.789408 7.989950 0.000000 20 C 2.755847 1.392027 8.106315 2.427813 0.000000 21 C 3.400135 4.187048 6.865397 4.127919 4.806915 22 C 6.649253 7.245670 1.368315 8.004705 8.519572 23 C 2.362502 2.386245 8.616301 1.386725 1.385422 24 C 7.908835 7.745160 1.475056 9.256277 9.116284 25 C 4.533071 4.157185 7.381071 5.130445 4.789890 26 C 9.123330 9.105562 2.508318 10.485105 10.472732 27 C 8.096873 7.515008 2.483837 9.393124 8.887272 28 C 10.318890 10.099410 3.779029 11.672102 11.478013 29 C 9.420008 8.686092 3.763258 10.697968 10.045768 30 C 10.451403 9.911836 4.266816 11.768441 11.284676 31 C 11.805139 11.137239 5.704663 13.106751 12.498759 32 H 2.765675 3.843164 4.315321 3.984548 4.807646 33 H 4.122886 4.471059 3.654516 5.449166 5.722768 34 H 2.942168 4.210810 4.674453 4.230434 5.210798 35 H 4.556655 3.776847 4.067249 5.573811 4.937404 36 H 3.388277 2.955245 5.334044 4.163420 3.801716 37 H 4.578411 4.587374 4.290680 5.535768 5.538829 38 H 3.964688 2.856886 4.913997 5.015558 4.170877 39 H 3.354533 1.083656 6.546456 3.873022 2.148848 40 H 2.153663 3.872018 8.654537 1.082655 3.413034 41 H 3.838869 2.167469 8.869653 3.400133 1.083191 42 H 3.332238 4.693892 7.089993 3.994701 5.205044 43 H 7.564427 8.280549 2.213360 8.911289 9.542805 44 H 5.407612 4.677097 8.122347 5.877404 5.193277 45 H 9.246779 9.497393 2.735750 10.611954 10.839464 46 H 7.327899 6.549742 2.671907 8.579119 7.910873 47 H 11.255062 11.132897 4.655704 12.617263 12.510251 48 H 9.759503 8.770093 4.633403 10.981720 10.094823 21 22 23 24 25 21 C 0.000000 22 C 6.832038 0.000000 23 C 4.757304 8.823909 0.000000 24 C 7.929376 2.537205 9.767485 0.000000 25 C 2.090772 7.697616 5.220003 8.158647 0.000000 26 C 9.009466 3.023602 11.071051 1.401221 9.319584 27 C 8.098411 3.767014 9.712693 1.400752 7.980292 28 C 10.085621 4.405510 12.173396 2.421821 10.193313 29 C 9.278296 4.948506 10.947238 2.421685 8.980521 30 C 10.206434 5.204245 12.116965 2.791907 10.038589 31 C 11.468428 6.617963 13.393755 4.229769 11.157041 32 H 4.770869 4.231461 4.836016 5.696911 5.925471 33 H 3.246741 3.812906 6.102545 4.686131 3.888079 34 H 2.643442 4.437774 5.189274 5.965319 4.134341 35 H 6.320203 4.867180 5.700086 4.857329 6.509387 36 H 5.985698 5.799169 4.306206 6.371934 6.460601 37 H 6.875934 4.680515 5.932030 5.329695 7.535582 38 H 3.771303 5.618086 5.061661 5.617905 3.252493 39 H 4.682774 7.215557 3.372763 7.353272 4.243064 40 H 4.579105 8.521120 2.162817 9.984769 5.827932 41 H 5.644504 9.387518 2.141177 9.781261 5.305583 42 H 1.081179 6.855610 4.881338 8.268275 3.151686 43 H 7.551024 1.079868 9.794132 2.942172 8.482755 44 H 3.134985 8.547530 5.753957 8.771326 1.080450 45 H 9.151671 2.727738 11.316285 2.161787 9.683539 46 H 7.456440 4.030221 8.801465 2.146223 7.223220 47 H 10.958337 5.069837 13.168241 3.406365 11.127830 48 H 9.610102 5.890841 11.099144 3.406489 9.087939 26 27 28 29 30 26 C 0.000000 27 C 2.416416 0.000000 28 C 1.385712 2.791323 0.000000 29 C 2.790479 1.386778 2.428164 0.000000 30 C 2.407527 2.408028 1.400184 1.399143 0.000000 31 C 3.721543 3.722675 2.455468 2.455476 1.437863 32 H 6.806805 6.149486 8.076178 7.528441 8.390643 33 H 5.783765 4.967402 6.882991 6.210755 7.065762 34 H 6.994192 6.434677 8.226554 7.755401 8.561161 35 H 6.180287 4.650823 7.119078 5.834070 6.969932 36 H 7.650640 6.340021 8.706325 7.574878 8.672481 37 H 6.464608 5.526568 7.556348 6.767240 7.687373 38 H 6.954542 5.263327 7.816556 6.352117 7.553730 39 H 8.743607 6.944023 9.629491 8.023140 9.308874 40 H 11.155405 10.228371 12.390808 11.560078 12.575453 41 H 11.162306 9.421815 12.093909 10.501308 11.792952 42 H 9.278983 8.598384 10.434909 9.833169 10.685865 43 H 2.916895 4.305087 4.248129 5.303533 5.278675 44 H 9.938609 8.449320 10.711393 9.340517 10.436992 45 H 1.084565 3.403864 2.134057 3.874921 3.386279 46 H 3.394095 1.083584 3.874820 2.149074 3.394974 47 H 2.149457 3.875398 1.084111 3.408717 2.156472 48 H 3.874656 2.150667 3.408610 1.084207 2.155032 31 32 33 34 35 31 C 0.000000 32 H 9.799571 0.000000 33 H 8.391139 3.331637 0.000000 34 H 9.939681 2.564501 1.782793 0.000000 35 H 8.218058 3.061709 4.263141 4.697224 0.000000 36 H 9.956189 2.504140 4.745592 4.523990 1.777708 37 H 8.999350 2.488972 4.907783 4.832396 1.774800 38 H 8.733776 4.038591 2.563259 3.505387 3.447070 39 H 10.465564 4.296434 4.512996 4.670645 3.443531 40 H 13.940266 4.520388 6.127608 4.696837 6.460739 41 H 12.942943 5.781443 6.577650 6.218463 5.488227 42 H 11.994647 4.679101 3.638122 2.535595 6.706023 43 H 6.620793 5.167917 4.627959 5.199465 5.929804 44 H 11.467238 6.865619 4.777452 5.186089 7.123652 45 H 4.587356 6.828716 5.987049 6.996929 6.638639 46 H 4.601626 5.586921 4.466482 5.936370 3.805591 47 H 2.673520 8.952777 7.776886 9.066021 8.135418 48 H 2.673042 8.063849 6.698224 8.296825 6.060173 36 37 38 39 40 36 H 0.000000 37 H 1.774223 0.000000 38 H 3.960112 4.799089 0.000000 39 H 3.086481 4.627070 2.395617 0.000000 40 H 4.984739 6.206333 5.990831 4.955612 0.000000 41 H 4.456827 6.227127 4.730940 2.502849 4.297050 42 H 6.207114 6.992355 4.582132 5.346929 4.208637 43 H 6.843883 5.658146 6.595963 8.270404 9.361460 44 H 7.146907 8.296638 3.770047 4.604996 6.603422 45 H 7.953886 6.668524 7.474025 9.247615 11.194396 46 H 5.519265 4.931352 4.344847 5.922140 9.465943 47 H 9.688593 8.464437 8.849997 10.689109 13.298882 48 H 7.827364 7.187645 6.446172 8.001879 11.900404 41 42 43 44 45 41 H 0.000000 42 H 6.128678 0.000000 43 H 10.429657 7.506141 0.000000 44 H 5.509670 4.167953 9.335886 0.000000 45 H 11.600681 9.299461 2.266779 10.381726 0.000000 46 H 8.399638 8.023127 4.774012 7.661134 4.294820 47 H 13.147185 11.261052 4.704553 11.656101 2.461896 48 H 10.445721 10.255247 6.323639 9.333762 4.959065 46 47 48 46 H 0.000000 47 H 4.958913 0.000000 48 H 2.485699 4.301027 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2894385 0.0617848 0.0598768 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3108.3116758537 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : TetraHydroFuran, Eps= 7.425700 Eps(inf)= 1.974025 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-44069.chk" B after Tr= -0.000428 -0.000143 0.000224 Rot= 1.000000 0.000005 0.000012 0.000010 Ang= 0.00 deg. ExpMin= 1.17D-01 ExpMax= 2.19D+04 ExpMxC= 3.30D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 1009 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 1009 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= 41314563. Iteration 1 A*A^-1 deviation from unit magnitude is 3.44D-15 for 1404. Iteration 1 A*A^-1 deviation from orthogonality is 2.57D-15 for 1310 824. Iteration 1 A^-1*A deviation from unit magnitude is 3.44D-15 for 1404. Iteration 1 A^-1*A deviation from orthogonality is 2.00D-15 for 3680 241. EnCoef did 2 forward-backward iterations Error on total polarization charges = 0.00945 SCF Done: E(RM062X) = -1794.87981444 A.U. after 10 cycles NFock= 10 Conv=0.79D-08 -V/T= 2.0070 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000019678 -0.000012660 -0.000005876 2 9 -0.000000254 -0.000002857 -0.000000616 3 9 -0.000001922 0.000001091 -0.000000202 4 8 0.000000600 0.000003609 -0.000000008 5 7 0.000003585 0.000004595 0.000008831 6 7 -0.000001467 -0.000004393 0.000004221 7 7 -0.000002041 -0.000000494 0.000003911 8 7 -0.000001244 -0.000000117 0.000003778 9 7 0.020416541 0.005869636 -0.009552928 10 6 0.000002677 -0.000003418 -0.000002876 11 6 0.000002484 -0.000001462 -0.000001596 12 6 0.000001946 -0.000005630 -0.000000063 13 6 -0.000001552 0.000007989 0.000003292 14 6 0.000001569 0.000000723 -0.000001085 15 6 -0.000012811 -0.000008469 0.000015480 16 6 0.000000273 0.000001719 0.000000613 17 6 0.000000538 -0.000003429 -0.000000014 18 6 -0.000006063 -0.000008378 0.000021937 19 6 -0.000000364 -0.000000566 -0.000000209 20 6 -0.000000934 0.000001859 0.000000602 21 6 -0.000000919 -0.000005170 0.000000398 22 6 0.000004704 0.000010923 -0.000015971 23 6 0.000001359 0.000000913 0.000000379 24 6 0.000056478 0.000016438 -0.000028096 25 6 -0.000001135 -0.000000050 0.000004831 26 6 -0.000093599 -0.000022877 -0.000001498 27 6 -0.000059680 -0.000018357 0.000067751 28 6 0.000007051 0.000079004 -0.000239164 29 6 0.000211599 -0.000013608 0.000138512 30 6 -0.000510705 -0.000144687 0.000234016 31 6 -0.019978771 -0.005739172 0.009346548 32 1 -0.000006180 0.000001457 -0.000005577 33 1 -0.000000446 -0.000000602 -0.000000262 34 1 0.000003693 -0.000003339 0.000001212 35 1 -0.000001325 0.000002611 -0.000002741 36 1 -0.000000849 -0.000000504 -0.000002665 37 1 0.000001720 0.000001178 -0.000003831 38 1 -0.000003181 -0.000000686 -0.000000455 39 1 -0.000000300 0.000003336 0.000000964 40 1 0.000000173 -0.000001441 -0.000000253 41 1 -0.000000651 0.000003092 0.000000579 42 1 0.000001113 -0.000002262 0.000003696 43 1 0.000000030 -0.000001916 -0.000004679 44 1 -0.000000531 0.000001071 0.000005827 45 1 -0.000010238 -0.000007693 0.000003353 46 1 -0.000007805 -0.000001103 0.000005034 47 1 0.000005865 -0.000001120 0.000001134 48 1 0.000000650 0.000005218 -0.000006231 ------------------------------------------------------------------- Cartesian Forces: Max 0.020416541 RMS 0.002716312 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.023292048 RMS 0.001444985 Search for a local minimum. Step number 256 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 63 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Use linear search instead of GDIIS. Skip linear search -- no minimum in search direction. Steepest descent instead of Quadratic search. Steepest descent step scaled to max of 0.05000. Iteration 1 RMS(Cart)= 0.00313747 RMS(Int)= 0.00000013 Iteration 2 RMS(Cart)= 0.00000037 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29786 -0.00001 0.00000 -0.00002 -0.00002 3.29783 R2 3.24212 0.00002 0.00000 0.00005 0.00005 3.24216 R3 2.55464 -0.00000 0.00000 -0.00000 -0.00000 2.55464 R4 2.53213 0.00000 0.00000 0.00000 0.00000 2.53214 R5 2.65869 0.00000 0.00000 0.00000 0.00000 2.65869 R6 1.83934 -0.00000 0.00000 -0.00000 -0.00000 1.83934 R7 2.54914 -0.00000 0.00000 -0.00000 -0.00000 2.54914 R8 2.74124 0.00000 0.00000 0.00001 0.00001 2.74125 R9 2.53557 -0.00000 0.00000 -0.00000 -0.00000 2.53556 R10 2.44880 0.00001 0.00000 0.00003 0.00003 2.44883 R11 2.60880 0.00001 0.00000 0.00002 0.00002 2.60882 R12 2.49833 0.00000 0.00000 0.00000 0.00000 2.49833 R13 2.49886 0.00000 0.00000 0.00000 0.00000 2.49886 R14 2.56132 -0.00000 0.00000 -0.00000 -0.00000 2.56132 R15 2.17104 0.02329 0.00000 0.05000 0.05000 2.22104 R16 2.93984 0.00000 0.00000 0.00000 0.00000 2.93984 R17 2.92473 -0.00000 0.00000 -0.00000 -0.00000 2.92473 R18 2.89469 0.00000 0.00000 0.00000 0.00000 2.89469 R19 2.89268 -0.00000 0.00000 -0.00000 -0.00000 2.89268 R20 2.84856 0.00000 0.00000 0.00001 0.00001 2.84856 R21 2.06948 0.00000 0.00000 0.00000 0.00000 2.06948 R22 2.06506 -0.00000 0.00000 -0.00000 -0.00000 2.06506 R23 2.05967 -0.00000 0.00000 -0.00000 -0.00000 2.05967 R24 2.63333 0.00000 0.00000 0.00000 0.00000 2.63333 R25 2.63704 -0.00000 0.00000 -0.00000 -0.00000 2.63704 R26 2.06065 -0.00000 0.00000 -0.00000 -0.00000 2.06065 R27 2.06427 0.00000 0.00000 0.00000 0.00000 2.06427 R28 2.06364 0.00000 0.00000 0.00000 0.00000 2.06364 R29 2.61507 0.00000 0.00000 0.00000 0.00000 2.61507 R30 2.63055 0.00000 0.00000 0.00000 0.00000 2.63055 R31 2.04781 0.00000 0.00000 0.00000 0.00000 2.04781 R32 2.58574 -0.00001 0.00000 -0.00002 -0.00002 2.58572 R33 2.78745 0.00004 0.00000 0.00009 0.00009 2.78755 R34 2.62053 -0.00000 0.00000 -0.00000 -0.00000 2.62053 R35 2.04592 0.00000 0.00000 0.00000 0.00000 2.04592 R36 2.61807 -0.00000 0.00000 -0.00000 -0.00000 2.61807 R37 2.04693 0.00000 0.00000 0.00000 0.00000 2.04693 R38 2.04313 -0.00000 0.00000 -0.00000 -0.00000 2.04313 R39 2.04066 -0.00000 0.00000 -0.00001 -0.00001 2.04065 R40 2.64792 -0.00007 0.00000 -0.00015 -0.00015 2.64777 R41 2.64704 -0.00007 0.00000 -0.00015 -0.00015 2.64689 R42 2.04175 0.00000 0.00000 0.00000 0.00000 2.04175 R43 2.61862 0.00009 0.00000 0.00019 0.00019 2.61881 R44 2.04953 0.00001 0.00000 0.00002 0.00002 2.04955 R45 2.62063 0.00009 0.00000 0.00019 0.00019 2.62082 R46 2.04768 0.00000 0.00000 0.00001 0.00001 2.04768 R47 2.64596 -0.00017 0.00000 -0.00037 -0.00037 2.64560 R48 2.04867 0.00001 0.00000 0.00001 0.00001 2.04869 R49 2.64400 -0.00018 0.00000 -0.00038 -0.00038 2.64362 R50 2.04885 0.00001 0.00000 0.00001 0.00001 2.04887 R51 2.71717 0.00050 0.00000 0.00107 0.00107 2.71824 A1 1.56070 -0.00000 0.00000 -0.00001 -0.00001 1.56069 A2 1.87635 -0.00000 0.00000 -0.00000 -0.00000 1.87635 A3 2.09758 0.00000 0.00000 0.00000 0.00000 2.09758 A4 1.91305 -0.00000 0.00000 -0.00000 -0.00000 1.91305 A5 2.26401 -0.00000 0.00000 -0.00000 -0.00000 2.26401 A6 1.95073 0.00001 0.00000 0.00003 0.00003 1.95076 A7 1.79294 0.00000 0.00000 0.00000 0.00000 1.79294 A8 1.79177 -0.00000 0.00000 -0.00000 -0.00000 1.79177 A9 1.87145 0.00000 0.00000 0.00000 0.00000 1.87145 A10 1.90141 0.00000 0.00000 0.00000 0.00000 1.90141 A11 1.92966 -0.00000 0.00000 -0.00000 -0.00000 1.92966 A12 1.92136 -0.00000 0.00000 -0.00000 -0.00000 1.92136 A13 1.91061 0.00000 0.00000 0.00000 0.00000 1.91062 A14 1.92853 0.00000 0.00000 0.00000 0.00000 1.92853 A15 1.94037 -0.00000 0.00000 -0.00000 -0.00000 1.94037 A16 1.94838 0.00000 0.00000 0.00000 0.00000 1.94838 A17 1.85789 -0.00000 0.00000 -0.00000 -0.00000 1.85789 A18 1.92056 0.00000 0.00000 0.00000 0.00000 1.92056 A19 1.91219 -0.00000 0.00000 -0.00000 -0.00000 1.91219 A20 1.88232 -0.00000 0.00000 -0.00000 -0.00000 1.88232 A21 1.92777 0.00000 0.00000 0.00000 0.00000 1.92777 A22 1.89948 0.00000 0.00000 0.00000 0.00000 1.89948 A23 1.87788 -0.00000 0.00000 -0.00000 -0.00000 1.87788 A24 1.89332 -0.00000 0.00000 -0.00000 -0.00000 1.89332 A25 1.95317 -0.00000 0.00000 -0.00000 -0.00000 1.95317 A26 1.91161 -0.00000 0.00000 -0.00000 -0.00000 1.91161 A27 2.13272 0.00000 0.00000 0.00000 0.00000 2.13273 A28 2.11511 -0.00000 0.00000 -0.00000 -0.00000 2.11511 A29 2.03535 -0.00000 0.00000 -0.00000 -0.00000 2.03535 A30 1.91672 -0.00000 0.00000 -0.00000 -0.00000 1.91672 A31 1.92914 0.00000 0.00000 0.00000 0.00000 1.92914 A32 1.91892 -0.00000 0.00000 -0.00000 -0.00000 1.91892 A33 1.90343 -0.00000 0.00000 -0.00000 -0.00000 1.90343 A34 1.89927 0.00000 0.00000 0.00000 0.00000 1.89927 A35 1.89592 -0.00000 0.00000 -0.00000 -0.00000 1.89592 A36 1.98867 -0.00000 0.00000 -0.00001 -0.00001 1.98866 A37 2.11414 -0.00000 0.00000 -0.00000 -0.00000 2.11414 A38 2.18037 0.00000 0.00000 0.00001 0.00001 2.18038 A39 2.07458 0.00000 0.00000 0.00000 0.00000 2.07458 A40 2.04855 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2.10991 A59 2.25182 -0.00001 0.00000 -0.00002 -0.00002 2.25180 A60 2.06681 0.00000 0.00000 0.00000 0.00000 2.06681 A61 2.08225 0.00000 0.00000 0.00000 0.00000 2.08225 A62 2.13413 -0.00000 0.00000 -0.00000 -0.00000 2.13413 A63 2.11847 0.00002 0.00000 0.00004 0.00004 2.11851 A64 2.08474 0.00003 0.00000 0.00007 0.00007 2.08481 A65 2.07998 -0.00005 0.00000 -0.00011 -0.00011 2.07987 A66 2.00136 -0.00000 0.00000 -0.00000 -0.00000 2.00136 A67 2.12466 0.00000 0.00000 0.00000 0.00000 2.12466 A68 2.15715 -0.00000 0.00000 -0.00000 -0.00000 2.15715 A69 2.10630 -0.00001 0.00000 -0.00001 -0.00001 2.10629 A70 2.09969 -0.00001 0.00000 -0.00002 -0.00002 2.09967 A71 2.07713 0.00001 0.00000 0.00003 0.00003 2.07716 A72 2.10536 -0.00001 0.00000 -0.00001 -0.00001 2.10534 A73 2.07630 -0.00001 0.00000 -0.00001 -0.00001 2.07629 A74 2.10152 0.00001 0.00000 0.00003 0.00003 2.10155 A75 2.08704 0.00005 0.00000 0.00011 0.00011 2.08715 A76 2.10303 -0.00003 0.00000 -0.00005 -0.00005 2.10297 A77 2.09310 -0.00003 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0.00269 0.00000 0.00000 0.00000 0.00000 0.00269 D122 3.14122 -0.00000 0.00000 -0.00000 -0.00000 3.14122 D123 -3.14048 0.00000 0.00000 0.00000 0.00000 -3.14047 D124 -0.00195 -0.00000 0.00000 -0.00000 -0.00000 -0.00195 Item Value Threshold Converged? Maximum Force 0.023292 0.000002 NO RMS Force 0.001445 0.000001 NO Maximum Displacement 0.044400 0.000006 NO RMS Displacement 0.003137 0.000004 NO Predicted change in Energy=-7.323318D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.753914 -1.552941 2.612753 2 9 0 -3.555234 -0.920913 1.741750 3 9 0 -6.940100 -0.985189 -1.488181 4 8 0 -0.784368 0.305452 -1.223723 5 7 0 -2.200923 2.003592 0.785282 6 7 0 1.568009 -1.039123 0.239261 7 7 0 -1.992003 2.742650 -0.323685 8 7 0 -3.826213 3.466256 0.768479 9 7 0 8.709409 0.786714 -1.737500 10 6 0 -1.506628 -0.180438 -0.118430 11 6 0 -0.868226 -1.539765 0.287610 12 6 0 -1.385488 0.832438 1.045525 13 6 0 -2.976810 -0.397483 -0.489752 14 6 0 -0.781251 -2.489400 -0.909803 15 6 0 0.497076 -1.352154 0.898337 16 6 0 -3.934940 -0.762251 0.454051 17 6 0 -3.421425 -0.239037 -1.802963 18 6 0 2.666929 -0.933807 1.068202 19 6 0 -5.270630 -0.965765 0.154868 20 6 0 -4.753454 -0.434351 -2.156928 21 6 0 -3.303574 2.437687 1.414607 22 6 0 2.412598 -1.174636 2.390919 23 6 0 -5.653291 -0.794408 -1.166954 24 6 0 3.971721 -0.574752 0.481229 25 6 0 -2.990384 3.608604 -0.288975 26 6 0 5.155061 -0.658622 1.226792 27 6 0 4.032340 -0.140388 -0.849012 28 6 0 6.371948 -0.308533 0.663675 29 6 0 5.245041 0.210655 -1.423079 30 6 0 6.418270 0.128405 -0.665576 31 6 0 7.679096 0.490697 -1.255615 32 1 0 -1.521422 -1.972971 1.052440 33 1 0 -0.340594 1.141462 1.128431 34 1 0 -1.715263 0.405157 1.992428 35 1 0 -0.120107 -2.068706 -1.668077 36 1 0 -1.770081 -2.646965 -1.346441 37 1 0 -0.382677 -3.454932 -0.591347 38 1 0 -1.022577 1.241949 -1.340397 39 1 0 -2.695687 0.036079 -2.559220 40 1 0 -5.980858 -1.244519 0.922992 41 1 0 -5.095858 -0.312351 -3.177309 42 1 0 -3.671961 1.983348 2.323901 43 1 0 3.091256 -1.143814 3.230313 44 1 0 -3.111936 4.366564 -1.049300 45 1 0 5.131954 -1.011097 2.252232 46 1 0 3.115613 -0.080062 -1.423585 47 1 0 7.285930 -0.376521 1.242749 48 1 0 5.289396 0.549001 -2.452193 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.441494 0.000000 3 F 8.737154 4.679092 0.000000 4 O 4.531941 4.239776 6.295136 0.000000 5 N 4.971885 3.361803 6.046590 2.987709 0.000000 6 N 2.561293 5.340324 8.681871 3.079267 4.874536 7 N 5.883437 4.486804 6.303689 2.865027 1.348948 8 N 7.040686 4.501993 5.882531 4.817921 2.186604 9 N 9.364218 12.862451 15.751475 9.519842 11.264127 10 C 3.801733 2.864500 5.660960 1.406919 2.463478 11 C 2.835102 3.117292 6.350484 2.386626 3.818263 12 C 3.566971 2.875199 6.370020 2.405939 1.450607 13 C 4.987878 2.363928 4.129156 2.416533 2.827167 14 C 3.955008 4.145584 6.366207 2.812428 5.007569 15 C 1.745137 4.161554 7.819317 2.982096 4.307320 16 C 5.222120 1.351857 3.585102 3.725724 3.281222 17 C 6.217584 3.612181 3.610666 2.754280 3.635660 18 C 2.535466 6.258526 9.941466 4.324365 5.692481 19 C 6.533078 2.337261 2.342460 4.862412 4.317129 20 C 7.371039 4.107573 2.352034 4.143890 4.595169 21 C 5.815830 3.383867 5.776382 4.225353 1.341763 22 C 1.715680 6.008395 10.127007 5.047463 5.827845 23 C 7.477555 3.588649 1.339949 4.991925 4.853748 24 C 3.981774 7.639620 11.095714 5.128548 6.696404 25 C 7.005808 4.995941 6.175864 4.080572 2.086466 26 C 4.700084 8.729446 12.400430 6.497021 7.835357 27 C 4.972645 8.055591 11.023460 4.851790 6.791254 28 C 6.075340 10.004309 13.501814 7.426446 8.880023 29 C 6.290345 9.420267 12.243854 6.033449 7.970813 30 C 6.757166 10.313441 13.429923 7.226401 8.939340 31 C 8.191390 11.712686 14.695347 8.465551 10.201416 32 H 2.790727 2.391311 6.065686 3.303842 4.043037 33 H 3.265114 3.868263 7.410991 2.535444 2.078904 34 H 3.211820 2.281841 6.430135 3.349647 2.061083 35 H 4.399481 4.974379 6.907871 2.505059 5.189641 36 H 4.821064 3.962694 5.432374 3.115037 5.133960 37 H 3.895595 4.682916 7.064258 3.834285 5.915793 38 H 5.157008 4.537836 6.324481 0.973335 2.546981 39 H 6.416700 4.489209 4.495015 2.347180 3.911724 40 H 6.950365 2.580452 2.607903 5.832178 4.985689 41 H 8.323684 5.190473 2.589806 4.773586 5.426451 42 H 5.672491 2.964332 5.833088 4.872285 2.128782 43 H 2.451924 6.814788 11.086815 6.079414 6.625066 44 H 7.962158 5.995322 6.594598 4.684081 3.127183 45 H 4.426150 8.702642 12.638270 6.987019 8.062963 46 H 4.902960 7.431458 10.096573 3.924082 6.122602 47 H 6.777028 10.866287 14.498565 8.466302 9.791557 48 H 7.116350 9.898347 12.362995 6.201537 8.288664 6 7 8 9 10 6 N 0.000000 7 N 5.224213 0.000000 8 N 7.048130 2.254053 0.000000 9 N 7.631570 10.970177 13.061458 0.000000 10 C 3.212269 2.970212 4.411967 10.388657 0.000000 11 C 2.487614 4.469410 5.834480 10.062041 1.555698 12 C 3.588307 2.427242 3.601512 10.471593 1.547702 13 C 4.647424 3.295126 4.151278 11.812152 1.531805 14 C 2.990430 5.402203 6.896249 10.074256 2.546321 15 C 1.295866 4.945328 6.474933 8.886215 2.534080 16 C 5.514094 4.082182 4.241575 12.926010 2.561823 17 C 5.450254 3.622426 4.528285 12.174301 2.550987 18 C 1.380529 6.095846 7.849285 6.880678 4.403889 19 C 6.839553 4.973002 4.701666 14.215967 3.854756 20 C 6.787368 4.591266 4.963115 13.524630 3.842112 21 C 6.099341 2.198836 1.322342 12.528897 3.526159 22 C 2.315454 6.489585 7.943107 7.780782 4.758738 23 C 7.361012 5.160126 5.023681 14.460727 4.321015 24 C 2.460085 6.871611 8.787492 5.405741 5.525158 25 C 6.531412 1.322061 1.355390 12.122147 4.072770 26 C 3.739912 8.065554 9.893834 4.848651 6.812957 27 C 2.839893 6.699297 8.796648 4.850145 5.587085 28 C 4.877675 8.957693 10.874856 3.525469 7.918336 29 C 4.224440 7.745610 9.883801 3.525982 6.887677 30 C 5.070196 8.813845 10.869554 2.613754 7.949765 31 C 6.474596 9.973462 12.055001 1.175323 9.280147 32 H 3.328350 4.934799 5.914210 10.957624 2.141105 33 H 3.031228 2.720220 4.205208 9.499578 2.159100 34 H 3.992419 3.302247 3.914651 11.078435 2.200493 35 H 2.747310 5.334841 7.092801 9.280011 2.808808 36 H 4.030193 5.490284 6.787638 11.034618 2.767883 37 H 3.214221 6.408712 7.849198 10.098082 3.494171 38 H 3.796017 2.055625 4.153947 9.750717 1.936671 39 H 5.212165 3.580267 4.910986 11.459271 2.723637 40 H 7.582550 5.776044 5.182448 15.066787 4.715460 41 H 7.523847 5.206737 5.608842 13.923591 4.717702 42 H 6.398308 3.226222 2.154564 13.085306 3.916071 43 H 3.358219 7.319496 8.669761 7.744013 5.769117 44 H 7.265241 2.101871 2.150597 12.370656 4.911085 45 H 4.093232 8.454391 10.124079 5.652280 7.097944 46 H 2.465752 5.938452 8.097558 5.669251 4.804020 47 H 5.843000 9.912768 11.767395 3.501612 8.899456 48 H 4.859504 7.896924 10.098387 3.501969 7.222497 11 12 13 14 15 11 C 0.000000 12 C 2.543490 0.000000 13 C 2.520958 2.530235 0.000000 14 C 1.530742 3.901668 3.061542 0.000000 15 C 1.507393 2.887586 3.860839 2.489341 0.000000 16 C 3.168116 3.064731 1.393497 3.845633 4.493121 17 C 3.547001 3.661555 1.395461 3.582231 4.887812 18 C 3.670671 4.420658 5.879342 4.268761 2.216333 19 C 4.441650 4.372771 2.449508 4.858962 5.828248 20 C 4.721515 4.817017 2.436657 4.642945 6.143702 21 C 4.798037 2.528260 3.430969 6.003431 5.392065 22 C 3.914209 4.501543 6.160191 4.777452 2.434859 23 C 5.056496 5.075020 2.789211 5.164871 6.511798 24 C 4.939010 5.567612 7.018284 5.309575 3.584898 25 C 5.598366 3.473280 4.011138 6.515469 6.179094 26 C 6.159421 6.710805 8.315170 6.569368 4.720773 27 C 5.221659 5.821385 7.023059 5.356512 4.125494 28 C 7.353739 7.850187 9.420063 7.642007 5.971460 29 C 6.585019 7.102432 8.296974 6.623440 5.511309 30 C 7.535541 8.020110 9.411430 7.664571 6.300668 31 C 8.919699 9.358350 10.720250 8.976527 7.721206 32 H 1.095123 2.808709 2.641718 2.159849 2.117426 33 H 2.859082 1.092782 3.454924 4.187091 2.640597 34 H 2.721506 1.089930 2.897750 4.204020 3.029788 35 H 2.159670 4.169108 3.513145 1.090447 2.735113 36 H 2.170106 4.239771 2.692634 1.092366 3.443191 37 H 2.162450 4.697502 4.010966 1.092030 2.723013 38 H 3.226788 2.447862 2.688933 3.763855 3.748419 39 H 3.731935 3.917269 2.133003 3.572630 4.906692 40 H 5.160415 5.044421 3.426021 5.651970 6.478874 41 H 5.602239 5.736699 3.423532 5.338253 6.998070 42 H 4.941633 2.861258 3.750765 6.230451 5.526181 43 H 4.949119 5.359115 7.156628 5.826446 3.494465 44 H 6.458040 4.456339 4.798697 7.242636 7.037186 45 H 6.335724 6.879813 8.581787 6.866575 4.840605 46 H 4.574920 5.214313 6.171743 4.610252 3.723745 47 H 8.291905 8.757509 10.407970 8.612615 6.867242 48 H 7.055903 7.541117 8.548519 6.961580 6.148721 16 17 18 19 20 16 C 0.000000 17 C 2.373092 0.000000 18 C 6.632592 6.767152 0.000000 19 C 1.383834 2.789408 7.989996 0.000000 20 C 2.755847 1.392027 8.106356 2.427812 0.000000 21 C 3.400132 4.187064 6.865411 4.127922 4.806934 22 C 6.649267 7.245676 1.368307 8.004720 8.519579 23 C 2.362503 2.386246 8.616345 1.386725 1.385422 24 C 7.908930 7.745246 1.475107 9.256373 9.116373 25 C 4.533062 4.157199 7.381099 5.130435 4.789901 26 C 9.123376 9.105580 2.508322 10.485151 10.472752 27 C 8.097051 7.515209 2.483863 9.393310 8.887477 28 C 10.318998 10.099469 3.779123 11.672208 11.478075 29 C 9.420309 8.686436 3.763368 10.698281 10.046118 30 C 10.451592 9.912026 4.266948 11.768633 11.284868 31 C 11.805874 11.137938 5.705362 13.107484 12.499455 32 H 2.765679 3.843158 4.315366 3.984553 4.807642 33 H 4.122891 4.471059 3.654527 5.449172 5.722770 34 H 2.942178 4.210816 4.674465 4.230448 5.210809 35 H 4.556665 3.776848 4.067282 5.573822 4.937408 36 H 3.388293 2.955243 5.334085 4.163436 3.801719 37 H 4.578423 4.587372 4.290719 5.535781 5.538831 38 H 3.964684 2.856879 4.914033 5.015553 4.170869 39 H 3.354532 1.083656 6.546489 3.873022 2.148849 40 H 2.153664 3.872018 8.654585 1.082655 3.413033 41 H 3.838869 2.167470 8.869691 3.400132 1.083191 42 H 3.332238 4.693908 7.090000 3.994711 5.205067 43 H 7.564433 8.280550 2.213341 8.911296 9.542808 44 H 5.407601 4.677109 8.122378 5.877390 5.193284 45 H 9.246834 9.497420 2.735736 10.612010 10.839494 46 H 7.328109 6.549967 2.671928 8.579338 7.911102 47 H 11.255165 11.132956 4.655771 12.617364 12.510312 48 H 9.759816 8.770456 4.633490 10.982050 10.095197 21 22 23 24 25 21 C 0.000000 22 C 6.832033 0.000000 23 C 4.757317 8.823921 0.000000 24 C 7.929432 2.537251 9.767579 0.000000 25 C 2.090772 7.697624 5.220003 8.158712 0.000000 26 C 9.009490 3.023668 11.071085 1.401140 9.319605 27 C 8.098523 3.767013 9.712892 1.400674 7.980428 28 C 10.085700 4.405673 12.173481 2.421828 10.193368 29 C 9.278521 4.948570 10.947575 2.421693 8.980784 30 C 10.206576 5.204372 12.117159 2.791988 10.038744 31 C 11.469084 6.618651 13.394472 4.230419 11.157667 32 H 4.770863 4.231474 4.836017 5.697009 5.925472 33 H 3.246743 3.812906 6.102551 4.686184 3.888086 34 H 2.643442 4.437767 5.189288 5.965377 4.134344 35 H 6.320204 4.867176 5.700095 4.857413 6.509398 36 H 5.985706 5.799174 4.306216 6.372027 6.460612 37 H 6.875933 4.680515 5.932039 5.329787 7.535589 38 H 3.771311 5.618098 5.061654 5.617983 3.252508 39 H 4.682793 7.215558 3.372764 7.353351 4.243087 40 H 4.579103 8.521138 2.162816 9.984866 5.827916 41 H 5.644528 9.387524 2.141176 9.781346 5.305600 42 H 1.081179 6.855597 4.881359 8.268324 3.151685 43 H 7.551012 1.079865 9.794138 2.942195 8.482759 44 H 3.134985 8.547542 5.753951 8.771391 1.080450 45 H 9.151713 2.727798 11.316329 2.161711 9.683581 46 H 7.456564 4.030231 8.801694 2.146148 7.223350 47 H 10.958416 5.069975 13.168323 3.406346 11.127894 48 H 9.610328 5.890893 11.099503 3.406472 9.088203 26 27 28 29 30 26 C 0.000000 27 C 2.416202 0.000000 28 C 1.385812 2.791103 0.000000 29 C 2.790261 1.386877 2.427760 0.000000 30 C 2.407522 2.408020 1.399989 1.398943 0.000000 31 C 3.722100 3.723227 2.455826 2.455828 1.438431 32 H 6.806859 6.149646 8.076309 7.528707 8.390832 33 H 5.783788 4.967492 6.883074 6.210953 7.065904 34 H 6.994224 6.434776 8.226658 7.755601 8.561304 35 H 6.180292 4.651032 7.119132 5.834409 6.970127 36 H 7.650663 6.340226 8.706404 7.575210 8.672678 37 H 6.464636 5.526751 7.556445 6.767535 7.687567 38 H 6.954556 5.263507 7.816604 6.352436 7.553911 39 H 8.743612 6.944228 9.629528 8.023494 9.309061 40 H 11.155459 10.228550 12.390928 11.560380 12.575644 41 H 11.162318 9.422024 12.093954 10.501669 11.793142 42 H 9.279007 8.598482 10.434997 9.833373 10.685998 43 H 2.916984 4.305043 4.248324 5.303530 5.278779 44 H 9.938628 8.449462 10.711436 9.340789 10.437148 45 H 1.084573 3.403675 2.134173 3.874710 3.386248 46 H 3.393903 1.083588 3.874606 2.149182 3.394935 47 H 2.149520 3.875186 1.084118 3.408319 2.156267 48 H 3.874446 2.150729 3.408213 1.084214 2.154822 31 32 33 34 35 31 C 0.000000 32 H 9.800321 0.000000 33 H 8.391818 3.331639 0.000000 34 H 9.940376 2.564497 1.782792 0.000000 35 H 8.218773 3.061708 4.263126 4.697214 0.000000 36 H 9.956913 2.504142 4.745587 4.523992 1.777709 37 H 9.000079 2.488972 4.907773 4.832387 1.774800 38 H 8.734454 4.038591 2.563262 3.505390 3.447065 39 H 10.466240 4.296425 4.512993 4.670648 3.443526 40 H 13.941005 4.520395 6.127616 4.696853 6.460752 41 H 12.943618 5.781438 6.577652 6.218474 5.488229 42 H 11.995309 4.679091 3.638121 2.535593 6.706019 43 H 6.621438 5.167923 4.627957 5.199451 5.929798 44 H 11.467836 6.865620 4.777461 5.186092 7.123666 45 H 4.587843 6.828771 5.987088 6.996975 6.638638 46 H 4.602104 5.587118 4.466573 5.936492 3.805833 47 H 2.673662 8.952894 7.776967 9.066119 8.135464 48 H 2.673175 8.064120 6.698408 8.297023 6.060524 36 37 38 39 40 36 H 0.000000 37 H 1.774224 0.000000 38 H 3.960107 4.799087 0.000000 39 H 3.086471 4.627062 2.395610 0.000000 40 H 4.984758 6.206349 5.990826 4.955611 0.000000 41 H 4.456825 6.227125 4.730931 2.502850 4.297049 42 H 6.207121 6.992349 4.582138 5.346946 4.208643 43 H 6.843883 5.658141 6.595974 8.270402 9.361470 44 H 7.146919 8.296648 3.770063 4.605021 6.603401 45 H 7.953905 6.668540 7.474052 9.247628 11.194461 46 H 5.519506 4.931571 4.345025 5.922361 9.466158 47 H 9.688661 8.464517 8.850049 10.689147 13.298997 48 H 7.827714 7.187951 6.446493 8.002255 11.900723 41 42 43 44 45 41 H 0.000000 42 H 6.128705 0.000000 43 H 10.429659 7.506120 0.000000 44 H 5.509684 4.167952 9.335895 0.000000 45 H 11.600703 9.299504 2.266871 10.381766 0.000000 46 H 8.399866 8.023245 4.773984 7.661261 4.294658 47 H 13.147231 11.261139 4.704725 11.656155 2.461981 48 H 10.446110 10.255454 6.323631 9.334038 4.958862 46 47 48 46 H 0.000000 47 H 4.958706 0.000000 48 H 2.485777 4.300620 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2892926 0.0617377 0.0598292 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3107.4353740721 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : TetraHydroFuran, Eps= 7.425700 Eps(inf)= 1.974025 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-44069.chk" B after Tr= 0.000428 0.000145 -0.000221 Rot= 1.000000 -0.000005 -0.000012 -0.000010 Ang= -0.00 deg. ExpMin= 1.17D-01 ExpMax= 2.19D+04 ExpMxC= 3.30D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 1009 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 1009 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= 41359107. Iteration 1 A*A^-1 deviation from unit magnitude is 4.00D-15 for 3320. Iteration 1 A*A^-1 deviation from orthogonality is 3.55D-15 for 3682 241. Iteration 1 A^-1*A deviation from unit magnitude is 4.00D-15 for 3320. Iteration 1 A^-1*A deviation from orthogonality is 3.11D-15 for 3682 241. Error on total polarization charges = 0.00946 SCF Done: E(RM062X) = -1794.87932471 A.U. after 10 cycles NFock= 10 Conv=0.84D-08 -V/T= 2.0070 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000038692 0.000000793 0.000002639 2 9 0.000002012 -0.000003034 -0.000000147 3 9 0.000002778 0.000001670 0.000001047 4 8 0.000003942 -0.000002141 0.000004890 5 7 0.000005974 0.000001597 0.000009839 6 7 0.000003361 0.000006480 -0.000011968 7 7 0.000000037 -0.000000929 0.000001007 8 7 0.000000986 -0.000004002 0.000006043 9 7 -0.035992087 -0.010337497 0.016834994 10 6 0.000001086 0.000003534 -0.000004949 11 6 -0.000001258 -0.000002163 -0.000003971 12 6 -0.000001367 -0.000001883 -0.000001238 13 6 -0.000002462 0.000004518 0.000004940 14 6 0.000006309 -0.000002778 -0.000001659 15 6 0.000019423 0.000001540 -0.000018873 16 6 -0.000001769 0.000001820 -0.000000004 17 6 0.000000840 -0.000003250 -0.000001502 18 6 0.000013526 0.000001653 -0.000043712 19 6 0.000000841 -0.000000353 0.000000350 20 6 0.000000623 0.000002462 0.000000239 21 6 -0.000004929 -0.000002888 0.000002033 22 6 -0.000011953 -0.000002832 0.000027385 23 6 -0.000002668 0.000000317 -0.000000210 24 6 -0.000100221 -0.000023425 0.000046860 25 6 0.000000295 -0.000000691 0.000004100 26 6 0.000168520 0.000018068 -0.000007593 27 6 0.000101807 0.000057676 -0.000114551 28 6 -0.000012383 -0.000137626 0.000418198 29 6 -0.000373762 0.000029397 -0.000246118 30 6 0.000899883 0.000257861 -0.000414852 31 6 0.035218634 0.010120403 -0.016474958 32 1 -0.000004735 0.000001617 -0.000005004 33 1 0.000000152 0.000001796 -0.000000367 34 1 0.000002068 -0.000003079 0.000002015 35 1 -0.000001787 0.000002947 -0.000003402 36 1 0.000000612 0.000001344 0.000000064 37 1 0.000001205 0.000001022 -0.000004587 38 1 -0.000003996 0.000002271 -0.000000778 39 1 -0.000000963 0.000003194 0.000000417 40 1 0.000000346 -0.000001398 -0.000000187 41 1 -0.000000305 0.000003166 0.000000755 42 1 0.000000748 -0.000002103 0.000003921 43 1 0.000001683 -0.000003585 0.000003331 44 1 -0.000000397 0.000000928 0.000005796 45 1 0.000019648 0.000002219 -0.000013113 46 1 0.000013118 0.000005965 -0.000010871 47 1 -0.000009530 -0.000000854 -0.000006768 48 1 -0.000002577 0.000000251 0.000010518 ------------------------------------------------------------------- Cartesian Forces: Max 0.035992087 RMS 0.004788172 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.041057986 RMS 0.002547142 Search for a local minimum. Step number 257 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 63 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Use linear search instead of GDIIS. Skip linear search -- no minimum in search direction. Steepest descent instead of Quadratic search. Steepest descent step scaled to max of 0.05000. Iteration 1 RMS(Cart)= 0.00313856 RMS(Int)= 0.00000014 Iteration 2 RMS(Cart)= 0.00000028 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29783 0.00002 0.00000 0.00002 0.00002 3.29786 R2 3.24216 -0.00004 0.00000 -0.00005 -0.00005 3.24212 R3 2.55464 0.00000 0.00000 0.00000 0.00000 2.55464 R4 2.53214 -0.00000 0.00000 -0.00000 -0.00000 2.53213 R5 2.65869 -0.00000 0.00000 -0.00000 -0.00000 2.65869 R6 1.83934 0.00000 0.00000 0.00000 0.00000 1.83934 R7 2.54914 0.00000 0.00000 0.00000 0.00000 2.54914 R8 2.74125 -0.00000 0.00000 -0.00001 -0.00001 2.74124 R9 2.53556 0.00000 0.00000 0.00000 0.00000 2.53557 R10 2.44883 -0.00002 0.00000 -0.00003 -0.00003 2.44880 R11 2.60882 -0.00002 0.00000 -0.00002 -0.00002 2.60880 R12 2.49833 -0.00000 0.00000 -0.00000 -0.00000 2.49833 R13 2.49886 -0.00000 0.00000 -0.00000 -0.00000 2.49886 R14 2.56132 0.00000 0.00000 0.00000 0.00000 2.56132 R15 2.22104 -0.04106 0.00000 -0.05000 -0.05000 2.17104 R16 2.93984 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2.62053 R35 2.04592 -0.00000 0.00000 -0.00000 -0.00000 2.04592 R36 2.61807 0.00000 0.00000 0.00000 0.00000 2.61807 R37 2.04693 -0.00000 0.00000 -0.00000 -0.00000 2.04693 R38 2.04313 0.00000 0.00000 0.00000 0.00000 2.04313 R39 2.04065 0.00000 0.00000 0.00001 0.00001 2.04066 R40 2.64777 0.00013 0.00000 0.00015 0.00015 2.64792 R41 2.64689 0.00012 0.00000 0.00015 0.00015 2.64704 R42 2.04175 -0.00000 0.00000 -0.00000 -0.00000 2.04175 R43 2.61881 -0.00016 0.00000 -0.00019 -0.00019 2.61862 R44 2.04955 -0.00001 0.00000 -0.00002 -0.00002 2.04953 R45 2.62082 -0.00015 0.00000 -0.00019 -0.00019 2.62063 R46 2.04768 -0.00001 0.00000 -0.00001 -0.00001 2.04768 R47 2.64560 0.00030 0.00000 0.00037 0.00037 2.64596 R48 2.04869 -0.00001 0.00000 -0.00001 -0.00001 2.04867 R49 2.64362 0.00031 0.00000 0.00038 0.00038 2.64400 R50 2.04887 -0.00001 0.00000 -0.00001 -0.00001 2.04885 R51 2.71824 -0.00088 0.00000 -0.00107 -0.00107 2.71717 A1 1.56069 0.00000 0.00000 0.00001 0.00001 1.56070 A2 1.87635 -0.00000 0.00000 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Maximum Force 0.041058 0.000002 NO RMS Force 0.002547 0.000001 NO Maximum Displacement 0.044419 0.000006 NO RMS Displacement 0.003139 0.000004 NO Predicted change in Energy=-1.964953D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.754703 -1.552783 2.612452 2 9 0 -3.554513 -0.920915 1.741737 3 9 0 -6.939606 -0.985341 -1.487951 4 8 0 -0.783913 0.305574 -1.223921 5 7 0 -2.200408 2.003643 0.785178 6 7 0 1.568596 -1.038900 0.238899 7 7 0 -1.991594 2.742707 -0.323805 8 7 0 -3.825765 3.466231 0.768479 9 7 0 8.685904 0.780482 -1.727238 10 6 0 -1.506078 -0.180350 -0.118583 11 6 0 -0.867592 -1.539652 0.287406 12 6 0 -1.384905 0.832529 1.045366 13 6 0 -2.976276 -0.397459 -0.489805 14 6 0 -0.780650 -2.489277 -0.910019 15 6 0 0.497739 -1.351986 0.898043 16 6 0 -3.934321 -0.762270 0.454066 17 6 0 -3.420989 -0.239034 -1.802985 18 6 0 2.667542 -0.933550 1.067782 19 6 0 -5.270022 -0.965843 0.154979 20 6 0 -4.753034 -0.434406 -2.156854 21 6 0 -3.303038 2.437689 1.414576 22 6 0 2.413332 -1.174405 2.390526 23 6 0 -5.652784 -0.794503 -1.166816 24 6 0 3.972229 -0.574435 0.480739 25 6 0 -2.990012 3.608615 -0.289031 26 6 0 5.155666 -0.658291 1.226304 27 6 0 4.032640 -0.140027 -0.849578 28 6 0 6.372442 -0.308176 0.663212 29 6 0 5.245143 0.211083 -1.423783 30 6 0 6.418576 0.128844 -0.666224 31 6 0 7.678836 0.491068 -1.256128 32 1 0 -1.520718 -1.972893 1.052274 33 1 0 -0.340019 1.141600 1.128202 34 1 0 -1.714596 0.405232 1.992292 35 1 0 -0.119574 -2.068548 -1.668334 36 1 0 -1.769501 -2.646882 -1.346592 37 1 0 -0.382011 -3.454793 -0.591595 38 1 0 -1.022172 1.242061 -1.340578 39 1 0 -2.695317 0.036115 -2.559294 40 1 0 -5.980183 -1.244629 0.923154 41 1 0 -5.095516 -0.312423 -3.177211 42 1 0 -3.671345 1.983336 2.323895 43 1 0 3.092049 -1.143560 3.229875 44 1 0 -3.111648 4.366567 -1.049350 45 1 0 5.132623 -1.010789 2.251728 46 1 0 3.115840 -0.079751 -1.424034 47 1 0 7.286464 -0.376134 1.242214 48 1 0 5.289378 0.549448 -2.452888 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.441480 0.000000 3 F 8.737145 4.679091 0.000000 4 O 4.531952 4.239768 6.295136 0.000000 5 N 4.971899 3.361792 6.046581 2.987704 0.000000 6 N 2.561299 5.340289 8.681843 3.079245 4.874513 7 N 5.883450 4.486793 6.303682 2.865016 1.348949 8 N 7.040698 4.501984 5.882515 4.817912 2.186602 9 N 9.337076 12.835745 15.726791 9.495067 11.239224 10 C 3.801744 2.864492 5.660955 1.406918 2.463474 11 C 2.835111 3.117285 6.350474 2.386623 3.818261 12 C 3.566986 2.875187 6.370012 2.405938 1.450604 13 C 4.987883 2.363926 4.129151 2.416534 2.827162 14 C 3.955014 4.145586 6.366205 2.812425 5.007568 15 C 1.745150 4.161537 7.819304 2.982091 4.307317 16 C 5.222115 1.351857 3.585099 3.725721 3.281213 17 C 6.217590 3.612181 3.610663 2.754284 3.635658 18 C 2.535431 6.258461 9.941416 4.324335 5.692443 19 C 6.533069 2.337262 2.342458 4.862411 4.317120 20 C 7.371039 4.107574 2.352033 4.143894 4.595165 21 C 5.815844 3.383858 5.776368 4.225349 1.341764 22 C 1.715655 6.008358 10.126983 5.047469 5.827841 23 C 7.477550 3.588649 1.339947 4.991927 4.853741 24 C 3.981688 7.639503 11.095618 5.128467 6.696314 25 C 7.005820 4.995931 6.175852 4.080560 2.086464 26 C 4.700000 8.729367 12.400393 6.497017 7.835324 27 C 4.972566 8.055408 11.023260 4.851585 6.791071 28 C 6.075161 10.004155 13.501730 7.426398 8.879930 29 C 6.290189 9.419973 12.243516 6.033108 7.970509 30 C 6.757000 10.313233 13.429731 7.226209 8.939146 31 C 8.190657 11.711918 14.694638 8.464843 10.200700 32 H 2.790733 2.391304 6.065670 3.303839 4.043038 33 H 3.265137 3.868251 7.410984 2.535442 2.078901 34 H 3.211830 2.281828 6.430126 3.349646 2.061081 35 H 4.399489 4.974379 6.907873 2.505056 5.189637 36 H 4.821067 3.962702 5.432374 3.115033 5.133956 37 H 3.895598 4.682920 7.064255 3.834282 5.915792 38 H 5.157023 4.537828 6.324482 0.973337 2.546976 39 H 6.416712 4.489208 4.495013 2.347188 3.911725 40 H 6.950350 2.580454 2.607902 5.832176 4.985680 41 H 8.323687 5.190473 2.589805 4.773592 5.426448 42 H 5.672505 2.964327 5.833074 4.872284 2.128783 43 H 2.451910 6.814757 11.086796 6.079423 6.625069 44 H 7.962171 5.995312 6.594586 4.684068 3.127181 45 H 4.426067 8.702557 12.638219 6.987013 8.062935 46 H 4.902858 7.431236 10.096345 3.923849 6.122389 47 H 6.776869 10.866144 14.498483 8.466258 9.791474 48 H 7.116201 9.898043 12.362634 6.201185 8.288344 6 7 8 9 10 6 N 0.000000 7 N 5.224188 0.000000 8 N 7.048105 2.254053 0.000000 9 N 7.604729 10.946639 13.037780 0.000000 10 C 3.212246 2.970203 4.411959 10.362792 0.000000 11 C 2.487593 4.469403 5.834474 10.035491 1.555697 12 C 3.588286 2.427237 3.601507 10.445632 1.547703 13 C 4.647399 3.295117 4.151267 11.786654 1.531804 14 C 2.990412 5.402192 6.896242 10.048622 2.546323 15 C 1.295850 4.945321 6.474928 8.859207 2.534076 16 C 5.514065 4.082173 4.241564 12.899931 2.561819 17 C 5.450233 3.622419 4.528274 12.149980 2.550988 18 C 1.380517 6.095812 7.849248 6.853519 4.403848 19 C 6.839524 4.972994 4.701653 14.190147 3.854751 20 C 6.787346 4.591260 4.963102 13.500577 3.842111 21 C 6.099320 2.198839 1.322340 12.504082 3.526156 22 C 2.315478 6.489586 7.943102 7.753884 4.758734 23 C 7.360985 5.160119 5.023666 14.435810 4.321012 24 C 2.460013 6.871529 8.787405 5.378633 5.525065 25 C 6.531386 1.322061 1.355390 12.099329 4.072759 26 C 3.739906 8.065540 9.893805 4.822453 6.812927 27 C 2.839765 6.699103 8.796461 4.823949 5.586894 28 C 4.877595 8.957633 10.874772 3.500218 7.918247 29 C 4.224212 7.745285 9.883490 3.500733 6.887363 30 C 5.070027 8.813653 10.869362 2.586727 7.949569 31 C 6.473866 9.972779 12.054314 1.148864 9.279411 32 H 3.328331 4.934794 5.914207 10.930777 2.141104 33 H 3.031213 2.720214 4.205203 9.473712 2.159102 34 H 3.992399 3.302245 3.914648 11.051972 2.200495 35 H 2.747296 5.334828 7.092791 9.255101 2.808810 36 H 4.030172 5.490272 6.787629 11.009415 2.767883 37 H 3.214208 6.408703 7.849192 10.072454 3.494173 38 H 3.795999 2.055613 4.153937 9.726731 1.936670 39 H 5.212149 3.580261 4.910976 11.435847 2.723640 40 H 7.582519 5.776036 5.182436 15.040603 4.715455 41 H 7.523827 5.206733 5.608829 13.900518 4.717702 42 H 6.398289 3.226225 2.154563 13.059868 3.916072 43 H 3.358244 7.319505 8.669764 7.717909 5.769118 44 H 7.265214 2.101870 2.150597 12.349161 4.911073 45 H 4.093233 8.454382 10.124053 5.627311 7.097913 46 H 2.465619 5.938236 8.097344 5.644249 4.803796 47 H 5.842936 9.912716 11.767320 3.480494 8.899376 48 H 4.859298 7.896577 10.098052 3.480853 7.222175 11 12 13 14 15 11 C 0.000000 12 C 2.543494 0.000000 13 C 2.520954 2.530234 0.000000 14 C 1.530742 3.901672 3.061544 0.000000 15 C 1.507390 2.887586 3.860832 2.489337 0.000000 16 C 3.168111 3.064725 1.393496 3.845636 4.493110 17 C 3.546996 3.661556 1.395461 3.582230 4.887806 18 C 3.670629 4.420617 5.879298 4.268724 2.216290 19 C 4.441643 4.372764 2.449506 4.858964 5.828235 20 C 4.721508 4.817015 2.436655 4.642944 6.143694 21 C 4.798037 2.528259 3.430963 6.003431 5.392064 22 C 3.914203 4.501538 6.160181 4.777448 2.434859 23 C 5.056489 5.075015 2.789209 5.164871 6.511787 24 C 4.938915 5.567516 7.018190 5.309490 3.584802 25 C 5.598357 3.473275 4.011125 6.515457 6.179086 26 C 6.159379 6.710763 8.315139 6.569340 4.720725 27 C 5.221490 5.821208 7.022863 5.356341 4.125354 28 C 7.353629 7.850075 9.419976 7.641923 5.971333 29 C 6.584738 7.102142 8.296648 6.623147 5.511071 30 C 7.535352 8.019914 9.411235 7.664388 6.300483 31 C 8.918955 9.357610 10.719522 8.975810 7.720457 32 H 1.095123 2.808715 2.641713 2.159849 2.117424 33 H 2.859088 1.092782 3.454924 4.187095 2.640603 34 H 2.721512 1.089930 2.897750 4.204027 3.029788 35 H 2.159671 4.169109 3.513148 1.090447 2.735110 36 H 2.170103 4.239773 2.692637 1.092365 3.443185 37 H 2.162451 4.697506 4.010967 1.092030 2.723010 38 H 3.226787 2.447860 2.688933 3.763854 3.748417 39 H 3.731933 3.917273 2.133004 3.572627 4.906690 40 H 5.160407 5.044413 3.426019 5.651974 6.478860 41 H 5.602232 5.736698 3.423530 5.338251 6.998064 42 H 4.941637 2.861260 3.750762 6.230457 5.526183 43 H 4.949119 5.359116 7.156624 5.826447 3.494471 44 H 6.458029 4.456333 4.798683 7.242621 7.037177 45 H 6.335680 6.879775 8.581749 6.866540 4.840561 46 H 4.574720 5.214105 6.171515 4.610061 3.723583 47 H 8.291806 8.757411 10.407890 8.612537 6.867133 48 H 7.055623 7.540820 8.548178 6.961288 6.148495 16 17 18 19 20 16 C 0.000000 17 C 2.373092 0.000000 18 C 6.632539 6.767116 0.000000 19 C 1.383833 2.789408 7.989942 0.000000 20 C 2.755847 1.392027 8.106317 2.427813 0.000000 21 C 3.400123 4.187059 6.865373 4.127910 4.806926 22 C 6.649243 7.245672 1.368315 8.004693 8.519570 23 C 2.362502 2.386245 8.616298 1.386725 1.385422 24 C 7.908825 7.745164 1.475056 9.256269 9.116289 25 C 4.533051 4.157186 7.381064 5.130425 4.789889 26 C 9.123322 9.105568 2.508318 10.485099 10.472737 27 C 8.096860 7.515010 2.483836 9.393116 8.887278 28 C 10.318881 10.099416 3.779029 11.672095 11.478020 29 C 9.419994 8.686095 3.763258 10.697960 10.045776 30 C 10.451392 9.911841 4.266816 11.768434 11.284684 31 C 11.805128 11.137245 5.704662 13.106745 12.498769 32 H 2.765671 3.843150 4.315321 3.984541 4.807630 33 H 4.122885 4.471061 3.654493 5.449166 5.722770 34 H 2.942172 4.210818 4.674418 4.230440 5.210808 35 H 4.556669 3.776850 4.067255 5.573827 4.937411 36 H 3.388300 2.955240 5.334047 4.163443 3.801716 37 H 4.578426 4.587370 4.290684 5.535783 5.538828 38 H 3.964682 2.856884 4.914007 5.015552 4.170873 39 H 3.354532 1.083656 6.546463 3.873022 2.148848 40 H 2.153663 3.872019 8.654526 1.082655 3.413034 41 H 3.838869 2.167469 8.869658 3.400133 1.083191 42 H 3.332232 4.693906 7.089960 3.994699 5.205060 43 H 7.564415 8.280551 2.213359 8.911274 9.542803 44 H 5.407589 4.677095 8.122347 5.877379 5.193271 45 H 9.246773 9.497399 2.735749 10.611947 10.839467 46 H 7.327882 6.549741 2.671908 8.579110 7.910878 47 H 11.255056 11.132905 4.655704 12.617257 12.510259 48 H 9.759487 8.770095 4.633403 10.981712 10.094832 21 22 23 24 25 21 C 0.000000 22 C 6.832027 0.000000 23 C 4.757306 8.823902 0.000000 24 C 7.929341 2.537205 9.767484 0.000000 25 C 2.090772 7.697625 5.219991 8.158630 0.000000 26 C 9.009451 3.023604 11.071051 1.401221 9.319591 27 C 8.098345 3.767011 9.712694 1.400752 7.980236 28 C 10.085596 4.405510 12.173397 2.421821 10.193310 29 C 9.278225 4.948503 10.947240 2.421685 8.980460 30 C 10.206384 5.204244 12.116967 2.791906 10.038555 31 C 11.468372 6.617962 13.393759 4.229769 11.157002 32 H 4.770866 4.231460 4.836003 5.696912 5.925466 33 H 3.246743 3.812910 6.102547 4.686093 3.888080 34 H 2.643443 4.437750 5.189283 5.965275 4.134342 35 H 6.320202 4.867181 5.700099 4.857339 6.509383 36 H 5.985704 5.799167 4.306218 6.371941 6.460598 37 H 6.875934 4.680509 5.932038 5.329706 7.535578 38 H 3.771306 5.618108 5.061655 5.617908 3.252495 39 H 4.682790 7.215565 3.372763 7.353281 4.243076 40 H 4.579090 8.521104 2.162817 9.984758 5.827906 41 H 5.644520 9.387519 2.141177 9.781270 5.305589 42 H 1.081179 6.855587 4.881348 8.268231 3.151686 43 H 7.551013 1.079868 9.794123 2.942171 8.482767 44 H 3.134985 8.547545 5.753939 8.771316 1.080450 45 H 9.151678 2.727742 11.316282 2.161787 9.683571 46 H 7.456353 4.030217 8.801466 2.146223 7.223136 47 H 10.958324 5.069839 13.168242 3.406365 11.127842 48 H 9.610013 5.890837 11.099148 3.406488 9.087853 26 27 28 29 30 26 C 0.000000 27 C 2.416417 0.000000 28 C 1.385712 2.791323 0.000000 29 C 2.790480 1.386778 2.428164 0.000000 30 C 2.407527 2.408028 1.400184 1.399143 0.000000 31 C 3.721543 3.722675 2.455468 2.455476 1.437863 32 H 6.806803 6.149490 8.076177 7.528446 8.390645 33 H 5.783752 4.967326 6.882965 6.210679 7.065709 34 H 6.994162 6.434613 8.226517 7.755335 8.561108 35 H 6.180284 4.650854 7.119080 5.834100 6.969947 36 H 7.650635 6.340047 8.706325 7.574904 8.672494 37 H 6.464600 5.526606 7.556347 6.767278 7.687393 38 H 6.954559 5.263304 7.816568 6.352093 7.553723 39 H 8.743619 6.944031 9.629504 8.023148 9.308885 40 H 11.155394 10.228360 12.390797 11.560067 12.575443 41 H 11.162316 9.421827 12.093921 10.501324 11.792967 42 H 9.278956 8.598314 10.434873 9.833094 10.685807 43 H 2.916899 4.305082 4.248130 5.303528 5.278672 44 H 9.938625 8.449269 10.711399 9.340461 10.436965 45 H 1.084565 3.403864 2.134058 3.874922 3.386279 46 H 3.394096 1.083584 3.874820 2.149074 3.394974 47 H 2.149457 3.875398 1.084111 3.408717 2.156472 48 H 3.874657 2.150667 3.408611 1.084207 2.155032 31 32 33 34 35 31 C 0.000000 32 H 9.799573 0.000000 33 H 8.391082 3.331648 0.000000 34 H 9.939626 2.564507 1.782793 0.000000 35 H 8.218075 3.061709 4.263128 4.697218 0.000000 36 H 9.956204 2.504139 4.745590 4.523998 1.777708 37 H 8.999372 2.488973 4.907779 4.832395 1.774800 38 H 8.733766 4.038591 2.563260 3.505389 3.447062 39 H 10.465576 4.296419 4.512998 4.670652 3.443526 40 H 13.940255 4.520383 6.127608 4.696843 6.460757 41 H 12.942961 5.781426 6.577653 6.218473 5.488231 42 H 11.994585 4.679099 3.638123 2.535596 6.706023 43 H 6.620790 5.167917 4.627968 5.199443 5.929804 44 H 11.467206 6.865612 4.777454 5.186089 7.123648 45 H 4.587356 6.828711 5.987062 6.996916 6.638623 46 H 4.601626 5.586927 4.466382 5.936295 3.805641 47 H 2.673520 8.952774 7.776873 9.065992 8.135413 48 H 2.673043 8.063856 6.698131 8.296750 6.060214 36 37 38 39 40 36 H 0.000000 37 H 1.774223 0.000000 38 H 3.960103 4.799085 0.000000 39 H 3.086464 4.627058 2.395618 0.000000 40 H 4.984766 6.206352 5.990824 4.955612 0.000000 41 H 4.456820 6.227120 4.730938 2.502849 4.297050 42 H 6.207126 6.992357 4.582136 5.346946 4.208630 43 H 6.843881 5.658138 6.595987 8.270413 9.361441 44 H 7.146900 8.296634 3.770048 4.605005 6.603392 45 H 7.953869 6.668496 7.474055 9.247626 11.194385 46 H 5.519304 4.931412 4.344801 5.922144 9.465931 47 H 9.688587 8.464426 8.850017 10.689123 13.298872 48 H 7.827400 7.187699 6.446131 8.001886 11.900393 41 42 43 44 45 41 H 0.000000 42 H 6.128698 0.000000 43 H 10.429658 7.506117 0.000000 44 H 5.509671 4.167953 9.335906 0.000000 45 H 11.600687 9.299455 2.266791 10.381767 0.000000 46 H 8.399651 8.023041 4.774005 7.661054 4.294819 47 H 13.147197 11.261026 4.704557 11.656123 2.461897 48 H 10.445740 10.255157 6.323633 9.333678 4.959065 46 47 48 46 H 0.000000 47 H 4.958913 0.000000 48 H 2.485699 4.301027 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2894389 0.0617851 0.0598768 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3108.3128391575 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : TetraHydroFuran, Eps= 7.425700 Eps(inf)= 1.974025 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-44069.chk" B after Tr= -0.000428 -0.000143 0.000224 Rot= 1.000000 0.000005 0.000012 0.000010 Ang= 0.00 deg. ExpMin= 1.17D-01 ExpMax= 2.19D+04 ExpMxC= 3.30D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 1009 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 1009 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= 41314563. Iteration 1 A*A^-1 deviation from unit magnitude is 3.44D-15 for 2897. Iteration 1 A*A^-1 deviation from orthogonality is 3.11D-15 for 3605 846. Iteration 1 A^-1*A deviation from unit magnitude is 3.44D-15 for 2897. Iteration 1 A^-1*A deviation from orthogonality is 2.22D-15 for 1674 826. Error on total polarization charges = 0.00945 SCF Done: E(RM062X) = -1794.87981444 A.U. after 10 cycles NFock= 10 Conv=0.79D-08 -V/T= 2.0070 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000019681 -0.000012644 -0.000005873 2 9 -0.000000257 -0.000002846 -0.000000615 3 9 -0.000001921 0.000001089 -0.000000203 4 8 0.000000563 0.000003605 -0.000000030 5 7 0.000003446 0.000004459 0.000008667 6 7 -0.000001463 -0.000004412 0.000004220 7 7 -0.000002012 -0.000000471 0.000003934 8 7 -0.000001235 -0.000000107 0.000003787 9 7 0.020416519 0.005869853 -0.009552815 10 6 0.000002658 -0.000003408 -0.000002852 11 6 0.000002471 -0.000001459 -0.000001592 12 6 0.000001960 -0.000005561 0.000000000 13 6 -0.000001523 0.000007883 0.000003233 14 6 0.000001513 0.000000715 -0.000001082 15 6 -0.000012788 -0.000008410 0.000015408 16 6 0.000000282 0.000001680 0.000000605 17 6 0.000000522 -0.000003344 0.000000002 18 6 -0.000006070 -0.000008350 0.000021938 19 6 -0.000000364 -0.000000566 -0.000000210 20 6 -0.000000933 0.000001859 0.000000601 21 6 -0.000000851 -0.000005103 0.000000470 22 6 0.000004716 0.000010866 -0.000015979 23 6 0.000001358 0.000000917 0.000000378 24 6 0.000056480 0.000016430 -0.000028095 25 6 -0.000001127 -0.000000040 0.000004840 26 6 -0.000093602 -0.000022856 -0.000001492 27 6 -0.000059676 -0.000018385 0.000067742 28 6 0.000007051 0.000079006 -0.000239162 29 6 0.000211600 -0.000013616 0.000138511 30 6 -0.000510704 -0.000144690 0.000234014 31 6 -0.019978748 -0.005739388 0.009346438 32 1 -0.000006095 0.000001459 -0.000005504 33 1 -0.000000441 -0.000000625 -0.000000241 34 1 0.000003655 -0.000003329 0.000001204 35 1 -0.000001298 0.000002596 -0.000002727 36 1 -0.000000844 -0.000000477 -0.000002686 37 1 0.000001691 0.000001168 -0.000003827 38 1 -0.000003129 -0.000000668 -0.000000416 39 1 -0.000000298 0.000003328 0.000000962 40 1 0.000000174 -0.000001446 -0.000000255 41 1 -0.000000651 0.000003097 0.000000579 42 1 0.000001091 -0.000002288 0.000003675 43 1 0.000000027 -0.000001906 -0.000004677 44 1 -0.000000533 0.000001070 0.000005827 45 1 -0.000010239 -0.000007687 0.000003355 46 1 -0.000007805 -0.000001098 0.000005036 47 1 0.000005864 -0.000001117 0.000001136 48 1 0.000000650 0.000005218 -0.000006231 ------------------------------------------------------------------- Cartesian Forces: Max 0.020416519 RMS 0.002716311 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.023292037 RMS 0.001444985 Search for a local minimum. Step number 258 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 63 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Use linear search instead of GDIIS. Skip linear search -- no minimum in search direction. Steepest descent instead of Quadratic search. Steepest descent step scaled to max of 0.05000. Iteration 1 RMS(Cart)= 0.00313748 RMS(Int)= 0.00000013 Iteration 2 RMS(Cart)= 0.00000036 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29786 -0.00001 0.00000 -0.00002 -0.00002 3.29783 R2 3.24212 0.00002 0.00000 0.00005 0.00005 3.24216 R3 2.55464 -0.00000 0.00000 -0.00000 -0.00000 2.55464 R4 2.53213 0.00000 0.00000 0.00000 0.00000 2.53214 R5 2.65869 0.00000 0.00000 0.00000 0.00000 2.65869 R6 1.83934 -0.00000 0.00000 -0.00000 -0.00000 1.83934 R7 2.54914 -0.00000 0.00000 -0.00000 -0.00000 2.54914 R8 2.74124 0.00000 0.00000 0.00001 0.00001 2.74125 R9 2.53557 -0.00000 0.00000 -0.00000 -0.00000 2.53557 R10 2.44880 0.00001 0.00000 0.00003 0.00003 2.44883 R11 2.60880 0.00001 0.00000 0.00002 0.00002 2.60882 R12 2.49833 0.00000 0.00000 0.00000 0.00000 2.49833 R13 2.49886 0.00000 0.00000 0.00000 0.00000 2.49886 R14 2.56132 -0.00000 0.00000 -0.00000 -0.00000 2.56132 R15 2.17104 0.02329 0.00000 0.05000 0.05000 2.22104 R16 2.93984 0.00000 0.00000 0.00000 0.00000 2.93984 R17 2.92473 -0.00000 0.00000 -0.00000 -0.00000 2.92473 R18 2.89469 0.00000 0.00000 0.00000 0.00000 2.89469 R19 2.89268 -0.00000 0.00000 -0.00000 -0.00000 2.89268 R20 2.84855 0.00000 0.00000 0.00001 0.00001 2.84856 R21 2.06948 0.00000 0.00000 0.00000 0.00000 2.06948 R22 2.06506 -0.00000 0.00000 -0.00000 -0.00000 2.06506 R23 2.05967 -0.00000 0.00000 -0.00000 -0.00000 2.05967 R24 2.63333 0.00000 0.00000 0.00000 0.00000 2.63333 R25 2.63704 -0.00000 0.00000 -0.00000 -0.00000 2.63704 R26 2.06065 -0.00000 0.00000 -0.00000 -0.00000 2.06065 R27 2.06427 0.00000 0.00000 0.00000 0.00000 2.06427 R28 2.06364 0.00000 0.00000 0.00000 0.00000 2.06364 R29 2.61507 0.00000 0.00000 0.00000 0.00000 2.61507 R30 2.63055 0.00000 0.00000 0.00000 0.00000 2.63055 R31 2.04781 0.00000 0.00000 0.00000 0.00000 2.04781 R32 2.58574 -0.00001 0.00000 -0.00002 -0.00002 2.58572 R33 2.78745 0.00004 0.00000 0.00009 0.00009 2.78755 R34 2.62053 -0.00000 0.00000 -0.00000 -0.00000 2.62053 R35 2.04592 0.00000 0.00000 0.00000 0.00000 2.04592 R36 2.61807 -0.00000 0.00000 -0.00000 -0.00000 2.61807 R37 2.04693 0.00000 0.00000 0.00000 0.00000 2.04693 R38 2.04313 -0.00000 0.00000 -0.00000 -0.00000 2.04313 R39 2.04066 -0.00000 0.00000 -0.00001 -0.00001 2.04065 R40 2.64792 -0.00007 0.00000 -0.00015 -0.00015 2.64777 R41 2.64704 -0.00007 0.00000 -0.00015 -0.00015 2.64689 R42 2.04175 0.00000 0.00000 0.00000 0.00000 2.04175 R43 2.61862 0.00009 0.00000 0.00019 0.00019 2.61881 R44 2.04953 0.00001 0.00000 0.00002 0.00002 2.04955 R45 2.62063 0.00009 0.00000 0.00019 0.00019 2.62082 R46 2.04768 0.00000 0.00000 0.00001 0.00001 2.04768 R47 2.64596 -0.00017 0.00000 -0.00037 -0.00037 2.64560 R48 2.04867 0.00001 0.00000 0.00001 0.00001 2.04869 R49 2.64400 -0.00018 0.00000 -0.00038 -0.00038 2.64362 R50 2.04885 0.00001 0.00000 0.00001 0.00001 2.04887 R51 2.71717 0.00050 0.00000 0.00107 0.00107 2.71824 A1 1.56070 -0.00000 0.00000 -0.00001 -0.00001 1.56069 A2 1.87635 -0.00000 0.00000 -0.00000 -0.00000 1.87635 A3 2.09758 0.00000 0.00000 0.00000 0.00000 2.09758 A4 1.91305 -0.00000 0.00000 -0.00000 -0.00000 1.91305 A5 2.26401 -0.00000 0.00000 -0.00000 -0.00000 2.26401 A6 1.95073 0.00001 0.00000 0.00003 0.00003 1.95076 A7 1.79294 0.00000 0.00000 0.00000 0.00000 1.79294 A8 1.79177 -0.00000 0.00000 -0.00000 -0.00000 1.79177 A9 1.87145 0.00000 0.00000 0.00000 0.00000 1.87145 A10 1.90141 0.00000 0.00000 0.00000 0.00000 1.90141 A11 1.92966 -0.00000 0.00000 -0.00000 -0.00000 1.92965 A12 1.92136 -0.00000 0.00000 -0.00000 -0.00000 1.92136 A13 1.91061 0.00000 0.00000 0.00000 0.00000 1.91062 A14 1.92853 0.00000 0.00000 0.00000 0.00000 1.92853 A15 1.94037 -0.00000 0.00000 -0.00000 -0.00000 1.94037 A16 1.94838 0.00000 0.00000 0.00000 0.00000 1.94838 A17 1.85789 -0.00000 0.00000 -0.00000 -0.00000 1.85789 A18 1.92056 0.00000 0.00000 0.00000 0.00000 1.92056 A19 1.91219 -0.00000 0.00000 -0.00000 -0.00000 1.91219 A20 1.88232 -0.00000 0.00000 -0.00000 -0.00000 1.88232 A21 1.92777 0.00000 0.00000 0.00000 0.00000 1.92777 A22 1.89948 0.00000 0.00000 0.00000 0.00000 1.89949 A23 1.87788 -0.00000 0.00000 -0.00000 -0.00000 1.87788 A24 1.89332 -0.00000 0.00000 -0.00000 -0.00000 1.89332 A25 1.95317 -0.00000 0.00000 -0.00000 -0.00000 1.95317 A26 1.91161 -0.00000 0.00000 -0.00000 -0.00000 1.91161 A27 2.13272 0.00000 0.00000 0.00000 0.00000 2.13273 A28 2.11511 -0.00000 0.00000 -0.00000 -0.00000 2.11511 A29 2.03535 -0.00000 0.00000 -0.00000 -0.00000 2.03535 A30 1.91672 -0.00000 0.00000 -0.00000 -0.00000 1.91672 A31 1.92914 0.00000 0.00000 0.00000 0.00000 1.92914 A32 1.91892 -0.00000 0.00000 -0.00000 -0.00000 1.91892 A33 1.90343 -0.00000 0.00000 -0.00000 -0.00000 1.90343 A34 1.89927 0.00000 0.00000 0.00000 0.00000 1.89927 A35 1.89592 -0.00000 0.00000 -0.00000 -0.00000 1.89592 A36 1.98867 -0.00000 0.00000 -0.00001 -0.00001 1.98866 A37 2.11414 -0.00000 0.00000 -0.00000 -0.00000 2.11414 A38 2.18037 0.00000 0.00000 0.00001 0.00001 2.18038 A39 2.07458 0.00000 0.00000 0.00000 0.00000 2.07458 A40 2.04855 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2.10991 A59 2.25182 -0.00001 0.00000 -0.00002 -0.00002 2.25180 A60 2.06681 0.00000 0.00000 0.00000 0.00000 2.06681 A61 2.08225 0.00000 0.00000 0.00000 0.00000 2.08225 A62 2.13413 -0.00000 0.00000 -0.00000 -0.00000 2.13413 A63 2.11847 0.00002 0.00000 0.00004 0.00004 2.11851 A64 2.08474 0.00003 0.00000 0.00007 0.00007 2.08481 A65 2.07998 -0.00005 0.00000 -0.00011 -0.00011 2.07987 A66 2.00136 -0.00000 0.00000 -0.00000 -0.00000 2.00136 A67 2.12466 0.00000 0.00000 0.00000 0.00000 2.12466 A68 2.15715 -0.00000 0.00000 -0.00000 -0.00000 2.15715 A69 2.10630 -0.00001 0.00000 -0.00001 -0.00001 2.10629 A70 2.09969 -0.00001 0.00000 -0.00002 -0.00002 2.09967 A71 2.07713 0.00001 0.00000 0.00003 0.00003 2.07716 A72 2.10536 -0.00001 0.00000 -0.00001 -0.00001 2.10534 A73 2.07630 -0.00001 0.00000 -0.00001 -0.00001 2.07629 A74 2.10152 0.00001 0.00000 0.00003 0.00003 2.10155 A75 2.08704 0.00005 0.00000 0.00011 0.00011 2.08715 A76 2.10303 -0.00003 0.00000 -0.00005 -0.00005 2.10297 A77 2.09310 -0.00003 0.00000 -0.00006 -0.00006 2.09305 A78 2.08773 0.00005 0.00000 0.00011 0.00011 2.08784 A79 2.10331 -0.00003 0.00000 -0.00005 -0.00005 2.10325 A80 2.09215 -0.00003 0.00000 -0.00006 -0.00006 2.09209 A81 2.09995 -0.00004 0.00000 -0.00009 -0.00009 2.09986 A82 2.09098 0.00002 0.00000 0.00005 0.00005 2.09103 A83 2.09225 0.00002 0.00000 0.00004 0.00004 2.09230 A84 3.14138 0.00000 0.00000 0.00000 0.00000 3.14138 A85 3.14154 0.00000 0.00000 0.00000 0.00000 3.14154 D1 0.00632 0.00000 0.00000 0.00000 0.00000 0.00632 D2 -3.13700 0.00000 0.00000 0.00000 0.00000 -3.13700 D3 -0.00626 -0.00000 0.00000 -0.00000 -0.00000 -0.00627 D4 3.12696 -0.00000 0.00000 -0.00000 -0.00000 3.12696 D5 -2.89494 -0.00000 0.00000 -0.00000 -0.00000 -2.89495 D6 -0.81600 -0.00000 0.00000 -0.00001 -0.00001 -0.81601 D7 1.30649 -0.00000 0.00000 -0.00001 -0.00001 1.30648 D8 3.02900 -0.00000 0.00000 -0.00000 -0.00000 3.02900 D9 0.01433 0.00000 0.00000 0.00000 0.00000 0.01433 D10 -1.02089 0.00000 0.00000 0.00000 0.00000 -1.02089 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0.00000 0.00000 0.00000 0.00000 0.00797 D104 -3.12067 0.00000 0.00000 0.00000 0.00000 -3.12066 D105 3.13511 -0.00000 0.00000 -0.00000 -0.00000 3.13511 D106 -0.00378 -0.00000 0.00000 -0.00000 -0.00000 -0.00378 D107 -0.00637 0.00000 0.00000 0.00000 0.00000 -0.00637 D108 3.13792 -0.00000 0.00000 -0.00000 -0.00000 3.13792 D109 -0.00426 -0.00000 0.00000 -0.00000 -0.00000 -0.00426 D110 -3.13942 0.00000 0.00000 0.00000 0.00000 -3.13942 D111 3.12454 -0.00000 0.00000 -0.00000 -0.00000 3.12454 D112 -0.01062 -0.00000 0.00000 -0.00000 -0.00000 -0.01062 D113 0.00110 -0.00000 0.00000 -0.00000 -0.00000 0.00110 D114 -3.13890 -0.00000 0.00000 -0.00000 -0.00000 -3.13890 D115 3.13995 -0.00000 0.00000 -0.00000 -0.00000 3.13995 D116 -0.00005 -0.00000 0.00000 -0.00000 -0.00000 -0.00005 D117 -0.00112 0.00000 0.00000 0.00000 0.00000 -0.00112 D118 -3.13965 0.00000 0.00000 0.00000 0.00000 -3.13965 D119 3.13407 -0.00000 0.00000 -0.00000 -0.00000 3.13407 D120 -0.00445 0.00000 0.00000 0.00000 0.00000 -0.00445 D121 0.00269 0.00000 0.00000 0.00000 0.00000 0.00269 D122 3.14122 -0.00000 0.00000 -0.00000 -0.00000 3.14122 D123 -3.14048 0.00000 0.00000 0.00000 0.00000 -3.14047 D124 -0.00195 -0.00000 0.00000 -0.00000 -0.00000 -0.00195 Item Value Threshold Converged? Maximum Force 0.023292 0.000002 NO RMS Force 0.001445 0.000001 NO Maximum Displacement 0.044401 0.000006 NO RMS Displacement 0.003137 0.000004 NO Predicted change in Energy=-7.323301D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.753909 -1.552973 2.612746 2 9 0 -3.555222 -0.920875 1.741763 3 9 0 -6.940114 -0.985179 -1.488141 4 8 0 -0.784372 0.305429 -1.223748 5 7 0 -2.200898 2.003594 0.785258 6 7 0 1.568004 -1.039128 0.239260 7 7 0 -1.991993 2.742639 -0.323721 8 7 0 -3.826187 3.466260 0.768460 9 7 0 8.709399 0.786764 -1.737469 10 6 0 -1.506625 -0.180446 -0.118444 11 6 0 -0.868230 -1.539774 0.287603 12 6 0 -1.385465 0.832439 1.045500 13 6 0 -2.976812 -0.397485 -0.489752 14 6 0 -0.781258 -2.489415 -0.909806 15 6 0 0.497071 -1.352168 0.898332 16 6 0 -3.934937 -0.762230 0.454065 17 6 0 -3.421435 -0.239059 -1.802962 18 6 0 2.666923 -0.933819 1.068203 19 6 0 -5.270631 -0.965739 0.154896 20 6 0 -4.753469 -0.434369 -2.156913 21 6 0 -3.303540 2.437698 1.414593 22 6 0 2.412592 -1.174662 2.390917 23 6 0 -5.653300 -0.794402 -1.166926 24 6 0 3.971714 -0.574752 0.481235 25 6 0 -2.990372 3.608595 -0.289007 26 6 0 5.155059 -0.658665 1.226787 27 6 0 4.032328 -0.140332 -0.848988 28 6 0 6.371945 -0.308563 0.663676 29 6 0 5.245028 0.210724 -1.423049 30 6 0 6.418262 0.128431 -0.665557 31 6 0 7.679087 0.490737 -1.255589 32 1 0 -1.521430 -1.972974 1.052432 33 1 0 -0.340569 1.141458 1.128389 34 1 0 -1.715228 0.405168 1.992412 35 1 0 -0.120112 -2.068726 -1.668082 36 1 0 -1.770088 -2.646980 -1.346443 37 1 0 -0.382686 -3.454947 -0.591345 38 1 0 -1.022581 1.241924 -1.340432 39 1 0 -2.695700 0.036039 -2.559229 40 1 0 -5.980855 -1.244475 0.923030 41 1 0 -5.095879 -0.312386 -3.177294 42 1 0 -3.671916 1.983371 2.323897 43 1 0 3.091250 -1.143845 3.230311 44 1 0 -3.111933 4.366546 -1.049340 45 1 0 5.131956 -1.011186 2.252211 46 1 0 3.115597 -0.079974 -1.423552 47 1 0 7.285930 -0.376585 1.242740 48 1 0 5.289379 0.549113 -2.452148 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.441483 0.000000 3 F 8.737142 4.679092 0.000000 4 O 4.531959 4.239775 6.295135 0.000000 5 N 4.971898 3.361787 6.046592 2.987711 0.000000 6 N 2.561293 5.340313 8.681871 3.079269 4.874515 7 N 5.883459 4.486785 6.303681 2.865028 1.348949 8 N 7.040694 4.501966 5.882525 4.817923 2.186604 9 N 9.364217 12.862427 15.751483 9.519837 11.264076 10 C 3.801742 2.864499 5.660960 1.406919 2.463478 11 C 2.835102 3.117298 6.350481 2.386627 3.818262 12 C 3.566984 2.875194 6.370023 2.405939 1.450607 13 C 4.987878 2.363928 4.129156 2.416533 2.827167 14 C 3.955001 4.145602 6.366216 2.812423 5.007570 15 C 1.745137 4.161546 7.819313 2.982105 4.307315 16 C 5.222112 1.351857 3.585102 3.725723 3.281214 17 C 6.217584 3.612181 3.610666 2.754280 3.635669 18 C 2.535466 6.258509 9.941463 4.324374 5.692463 19 C 6.533066 2.337261 2.342460 4.862411 4.317124 20 C 7.371033 4.107573 2.352034 4.143890 4.595177 21 C 5.815834 3.383844 5.776385 4.225355 1.341763 22 C 1.715680 6.008379 10.126998 5.047480 5.827842 23 C 7.477545 3.588649 1.339949 4.991925 4.853750 24 C 3.981774 7.639601 11.095714 5.128552 6.696375 25 C 7.005825 4.995916 6.175851 4.080573 2.086466 26 C 4.700084 8.729430 12.400429 6.497033 7.835348 27 C 4.972644 8.055567 11.023464 4.851778 6.791192 28 C 6.075340 10.004291 13.501815 7.426454 8.880005 29 C 6.290343 9.420242 12.243860 6.033437 7.970748 30 C 6.757165 10.313419 13.429928 7.226399 8.939296 31 C 8.191389 11.712663 14.695354 8.465547 10.201367 32 H 2.790725 2.391318 6.065673 3.303842 4.043037 33 H 3.265143 3.868261 7.410992 2.535440 2.078904 34 H 3.211817 2.281840 6.430144 3.349646 2.061083 35 H 4.399478 4.974393 6.907885 2.505052 5.189638 36 H 4.821057 3.962721 5.432387 3.115029 5.133964 37 H 3.895581 4.682937 7.064266 3.834281 5.915793 38 H 5.157033 4.537830 6.324476 0.973335 2.546985 39 H 6.416704 4.489209 4.495015 2.347180 3.911738 40 H 6.950349 2.580452 2.607903 5.832177 4.985680 41 H 8.323679 5.190472 2.589806 4.773586 5.426463 42 H 5.672485 2.964311 5.833098 4.872288 2.128782 43 H 2.451925 6.814770 11.086804 6.079432 6.625065 44 H 7.962179 5.995296 6.594579 4.684082 3.127183 45 H 4.426151 8.702630 12.638266 6.987038 8.062977 46 H 4.902958 7.431430 10.096578 3.924056 6.122517 47 H 6.777028 10.866272 14.498566 8.466315 9.791550 48 H 7.116348 9.898319 12.363003 6.201516 8.288580 6 7 8 9 10 6 N 0.000000 7 N 5.224201 0.000000 8 N 7.048111 2.254053 0.000000 9 N 7.631571 10.970138 13.061405 0.000000 10 C 3.212262 2.970209 4.411965 10.388642 0.000000 11 C 2.487613 4.469409 5.834476 10.062042 1.555698 12 C 3.588282 2.427242 3.601512 10.471547 1.547702 13 C 4.647420 3.295119 4.151272 11.812146 1.531805 14 C 2.990437 5.402200 6.896248 10.074272 2.546321 15 C 1.295866 4.945330 6.474927 8.886215 2.534080 16 C 5.514088 4.082167 4.241557 12.925999 2.561823 17 C 5.450255 3.622428 4.528292 12.174307 2.550987 18 C 1.380529 6.095842 7.849268 6.880677 4.403885 19 C 6.839549 4.972988 4.701648 14.215961 3.854756 20 C 6.787370 4.591266 4.963121 13.524641 3.842112 21 C 6.099317 2.198836 1.322342 12.528838 3.526158 22 C 2.315454 6.489597 7.943103 7.780780 4.758741 23 C 7.361011 5.160118 5.023674 14.460731 4.321015 24 C 2.460085 6.871596 8.787464 5.405741 5.525150 25 C 6.531399 1.322061 1.355390 12.122104 4.072766 26 C 3.739910 8.065562 9.893828 4.848651 6.812956 27 C 2.839896 6.699244 8.796585 4.850145 5.587066 28 C 4.877674 8.957691 10.874840 3.525469 7.918332 29 C 4.224442 7.745553 9.883732 3.525982 6.887658 30 C 5.070196 8.813814 10.869509 2.613754 7.949752 31 C 6.474596 9.973425 12.054950 1.175323 9.280134 32 H 3.328351 4.934797 5.914204 10.957626 2.141104 33 H 3.031197 2.720221 4.205209 9.499519 2.159099 34 H 3.992386 3.302248 3.914651 11.078379 2.200494 35 H 2.747319 5.334836 7.092799 9.280028 2.808807 36 H 4.030199 5.490281 6.787640 11.034635 2.767884 37 H 3.214231 6.408709 7.849196 10.098105 3.494171 38 H 3.796018 2.055628 4.153950 9.750705 1.936670 39 H 5.212168 3.580277 4.911001 11.459284 2.723637 40 H 7.582544 5.776026 5.182423 15.066776 4.715460 41 H 7.523850 5.206742 5.608855 13.923611 4.717702 42 H 6.398278 3.226222 2.154564 13.085241 3.916072 43 H 3.358219 7.319512 8.669759 7.744010 5.769121 44 H 7.265232 2.101871 2.150597 12.370620 4.911081 45 H 4.093227 8.454423 10.124098 5.652280 7.097949 46 H 2.465758 5.938370 8.097472 5.669251 4.803991 47 H 5.842997 9.912780 11.767393 3.501612 8.899456 48 H 4.859508 7.896843 10.098297 3.501969 7.222472 11 12 13 14 15 11 C 0.000000 12 C 2.543489 0.000000 13 C 2.520957 2.530236 0.000000 14 C 1.530742 3.901667 3.061548 0.000000 15 C 1.507393 2.887579 3.860837 2.489341 0.000000 16 C 3.168118 3.064730 1.393497 3.845647 4.493116 17 C 3.546995 3.661560 1.395461 3.582229 4.887811 18 C 3.670671 4.420637 5.879338 4.268764 2.216332 19 C 4.441650 4.372772 2.449508 4.858976 5.828242 20 C 4.721510 4.817022 2.436657 4.642946 6.143700 21 C 4.798034 2.528260 3.430968 6.003431 5.392055 22 C 3.914209 4.501537 6.160189 4.777450 2.434859 23 C 5.056494 5.075023 2.789211 5.164879 6.511794 24 C 4.939010 5.567580 7.018280 5.309583 3.584897 25 C 5.598363 3.473280 4.011129 6.515466 6.179093 26 C 6.159418 6.710791 8.315169 6.569363 4.720771 27 C 5.221662 5.821328 7.023049 5.356538 4.125496 28 C 7.353737 7.850164 9.420061 7.642006 5.971458 29 C 6.585021 7.102373 8.296965 6.623465 5.511310 30 C 7.535541 8.020068 9.411424 7.664584 6.300668 31 C 8.919700 9.358305 10.720244 8.976541 7.721206 32 H 1.095124 2.808714 2.641710 2.159849 2.117426 33 H 2.859083 1.092782 3.454924 4.187086 2.640594 34 H 2.721503 1.089929 2.897755 4.204020 3.029770 35 H 2.159670 4.169102 3.513153 1.090447 2.735115 36 H 2.170106 4.239774 2.692644 1.092366 3.443191 37 H 2.162450 4.697500 4.010971 1.092030 2.723011 38 H 3.226789 2.447864 2.688929 3.763850 3.748430 39 H 3.731928 3.917275 2.133003 3.572619 4.906693 40 H 5.160416 5.044420 3.426021 5.651989 6.478868 41 H 5.602232 5.736705 3.423532 5.338250 6.998069 42 H 4.941629 2.861258 3.750768 6.230454 5.526166 43 H 4.949119 5.359112 7.156626 5.826444 3.494465 44 H 6.458036 4.456338 4.798685 7.242631 7.037188 45 H 6.335718 6.879817 8.581789 6.866557 4.840600 46 H 4.574926 5.214238 6.171729 4.610294 3.723748 47 H 8.291901 8.757496 10.407970 8.612609 6.867240 48 H 7.055908 7.541045 8.548506 6.961616 6.148724 16 17 18 19 20 16 C 0.000000 17 C 2.373092 0.000000 18 C 6.632583 6.767155 0.000000 19 C 1.383834 2.789408 7.989988 0.000000 20 C 2.755847 1.392027 8.106357 2.427812 0.000000 21 C 3.400120 4.187075 6.865387 4.127913 4.806945 22 C 6.649257 7.245678 1.368306 8.004708 8.519578 23 C 2.362503 2.386246 8.616342 1.386725 1.385422 24 C 7.908920 7.745250 1.475107 9.256366 9.116378 25 C 4.533042 4.157201 7.381092 5.130415 4.789900 26 C 9.123368 9.105586 2.508322 10.485144 10.472757 27 C 8.097037 7.515211 2.483862 9.393302 8.887483 28 C 10.318990 10.099476 3.779123 11.672202 11.478082 29 C 9.420295 8.686439 3.763368 10.698274 10.046126 30 C 10.451581 9.912032 4.266947 11.768626 11.284877 31 C 11.805862 11.137944 5.705362 13.107478 12.499465 32 H 2.765675 3.843144 4.315367 3.984545 4.807627 33 H 4.122890 4.471061 3.654505 5.449172 5.722773 34 H 2.942183 4.210824 4.674430 4.230454 5.210818 35 H 4.556679 3.776851 4.067288 5.573838 4.937415 36 H 3.388315 2.955239 5.334089 4.163459 3.801719 37 H 4.578438 4.587368 4.290722 5.535796 5.538830 38 H 3.964678 2.856877 4.914043 5.015546 4.170866 39 H 3.354532 1.083656 6.546496 3.873022 2.148849 40 H 2.153664 3.872018 8.654573 1.082655 3.413033 41 H 3.838869 2.167470 8.869696 3.400132 1.083191 42 H 3.332233 4.693922 7.089968 3.994710 5.205082 43 H 7.564421 8.280552 2.213341 8.911282 9.542806 44 H 5.407578 4.677108 8.122378 5.877365 5.193278 45 H 9.246829 9.497426 2.735735 10.612003 10.839497 46 H 7.328093 6.549966 2.671928 8.579329 7.911107 47 H 11.255158 11.132964 4.655771 12.617358 12.510320 48 H 9.759800 8.770458 4.633490 10.982043 10.095206 21 22 23 24 25 21 C 0.000000 22 C 6.832022 0.000000 23 C 4.757319 8.823914 0.000000 24 C 7.929397 2.537250 9.767578 0.000000 25 C 2.090771 7.697633 5.219991 8.158694 0.000000 26 C 9.009475 3.023669 11.071084 1.401140 9.319612 27 C 8.098457 3.767010 9.712893 1.400674 7.980372 28 C 10.085675 4.405674 12.173482 2.421827 10.193365 29 C 9.278451 4.948568 10.947577 2.421693 8.980723 30 C 10.206526 5.204370 12.117161 2.791987 10.038710 31 C 11.469029 6.618650 13.394476 4.230418 11.157628 32 H 4.770860 4.231474 4.836004 5.697010 5.925466 33 H 3.246745 3.812910 6.102552 4.686146 3.888088 34 H 2.643443 4.437743 5.189297 5.965334 4.134345 35 H 6.320203 4.867177 5.700108 4.857424 6.509394 36 H 5.985712 5.799172 4.306229 6.372035 6.460609 37 H 6.875932 4.680509 5.932046 5.329798 7.535586 38 H 3.771315 5.618120 5.061648 5.617986 3.252510 39 H 4.682809 7.215566 3.372764 7.353360 4.243099 40 H 4.579088 8.521122 2.162816 9.984855 5.827890 41 H 5.644543 9.387525 2.141176 9.781355 5.305605 42 H 1.081179 6.855574 4.881368 8.268281 3.151685 43 H 7.551002 1.079865 9.794129 2.942194 8.482771 44 H 3.134985 8.547556 5.753934 8.771381 1.080450 45 H 9.151721 2.727802 11.316326 2.161710 9.683613 46 H 7.456478 4.030227 8.801694 2.146149 7.223267 47 H 10.958403 5.069977 13.168324 3.406346 11.127906 48 H 9.610239 5.890890 11.099507 3.406472 9.088117 26 27 28 29 30 26 C 0.000000 27 C 2.416202 0.000000 28 C 1.385812 2.791103 0.000000 29 C 2.790261 1.386877 2.427760 0.000000 30 C 2.407522 2.408020 1.399989 1.398943 0.000000 31 C 3.722100 3.723227 2.455826 2.455828 1.438431 32 H 6.806857 6.149651 8.076308 7.528712 8.390834 33 H 5.783774 4.967417 6.883048 6.210877 7.065851 34 H 6.994195 6.434712 8.226622 7.755537 8.561252 35 H 6.180289 4.651062 7.119134 5.834438 6.970143 36 H 7.650658 6.340251 8.706404 7.575236 8.672692 37 H 6.464628 5.526789 7.556444 6.767573 7.687587 38 H 6.954573 5.263484 7.816615 6.352411 7.553904 39 H 8.743623 6.944235 9.629540 8.023503 9.309073 40 H 11.155448 10.228539 12.390918 11.560369 12.575634 41 H 11.162328 9.422036 12.093967 10.501685 11.793158 42 H 9.278981 8.598412 10.434962 9.833299 10.685940 43 H 2.916988 4.305037 4.248325 5.303525 5.278776 44 H 9.938644 8.449411 10.711442 9.340734 10.437121 45 H 1.084574 3.403675 2.134173 3.874710 3.386248 46 H 3.393904 1.083588 3.874606 2.149182 3.394935 47 H 2.149520 3.875186 1.084118 3.408319 2.156267 48 H 3.874446 2.150729 3.408213 1.084214 2.154822 31 32 33 34 35 31 C 0.000000 32 H 9.800323 0.000000 33 H 8.391762 3.331649 0.000000 34 H 9.940321 2.564503 1.782792 0.000000 35 H 8.218790 3.061708 4.263113 4.697208 0.000000 36 H 9.956928 2.504140 4.745586 4.523999 1.777709 37 H 9.000101 2.488973 4.907769 4.832386 1.774800 38 H 8.734444 4.038591 2.563262 3.505392 3.447058 39 H 10.466252 4.296410 4.512995 4.670655 3.443521 40 H 13.940995 4.520390 6.127616 4.696858 6.460770 41 H 12.943635 5.781420 6.577655 6.218484 5.488233 42 H 11.995246 4.679089 3.638122 2.535594 6.706019 43 H 6.621435 5.167923 4.627966 5.199429 5.929798 44 H 11.467804 6.865613 4.777462 5.186092 7.123662 45 H 4.587844 6.828766 5.987101 6.996962 6.638622 46 H 4.602104 5.587125 4.466473 5.936416 3.805883 47 H 2.673662 8.952892 7.776954 9.066090 8.135459 48 H 2.673175 8.064126 6.698315 8.296948 6.060564 36 37 38 39 40 36 H 0.000000 37 H 1.774224 0.000000 38 H 3.960098 4.799083 0.000000 39 H 3.086454 4.627049 2.395611 0.000000 40 H 4.984785 6.206369 5.990819 4.955611 0.000000 41 H 4.456818 6.227119 4.730929 2.502850 4.297049 42 H 6.207132 6.992351 4.582142 5.346963 4.208636 43 H 6.843881 5.658134 6.595999 8.270411 9.361451 44 H 7.146912 8.296643 3.770064 4.605030 6.603371 45 H 7.953889 6.668512 7.474083 9.247639 11.194450 46 H 5.519545 4.931632 4.344979 5.922364 9.466147 47 H 9.688655 8.464506 8.850069 10.689162 13.298986 48 H 7.827750 7.188004 6.446452 8.002262 11.900712 41 42 43 44 45 41 H 0.000000 42 H 6.128725 0.000000 43 H 10.429660 7.506096 0.000000 44 H 5.509685 4.167952 9.335914 0.000000 45 H 11.600709 9.299498 2.266883 10.381807 0.000000 46 H 8.399878 8.023160 4.773977 7.661181 4.294658 47 H 13.147244 11.261114 4.704728 11.656177 2.461982 48 H 10.446128 10.255365 6.323624 9.333954 4.958862 46 47 48 46 H 0.000000 47 H 4.958706 0.000000 48 H 2.485778 4.300620 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2892930 0.0617379 0.0598292 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3107.4365265023 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : TetraHydroFuran, Eps= 7.425700 Eps(inf)= 1.974025 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-44069.chk" B after Tr= 0.000428 0.000145 -0.000221 Rot= 1.000000 -0.000005 -0.000012 -0.000010 Ang= -0.00 deg. ExpMin= 1.17D-01 ExpMax= 2.19D+04 ExpMxC= 3.30D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 1009 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 1009 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= 41359107. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 3304. Iteration 1 A*A^-1 deviation from orthogonality is 2.69D-15 for 1344 232. Iteration 1 A^-1*A deviation from unit magnitude is 3.66D-15 for 3304. Iteration 1 A^-1*A deviation from orthogonality is 2.04D-15 for 2827 2532. Error on total polarization charges = 0.00946 SCF Done: E(RM062X) = -1794.87932471 A.U. after 10 cycles NFock= 10 Conv=0.84D-08 -V/T= 2.0070 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000038688 0.000000809 0.000002643 2 9 0.000002009 -0.000003024 -0.000000146 3 9 0.000002779 0.000001669 0.000001045 4 8 0.000003905 -0.000002144 0.000004868 5 7 0.000005838 0.000001464 0.000009679 6 7 0.000003365 0.000006463 -0.000011969 7 7 0.000000066 -0.000000906 0.000001030 8 7 0.000000995 -0.000003993 0.000006051 9 7 -0.035992076 -0.010337887 0.016834812 10 6 0.000001067 0.000003544 -0.000004924 11 6 -0.000001271 -0.000002160 -0.000003967 12 6 -0.000001353 -0.000001814 -0.000001177 13 6 -0.000002433 0.000004413 0.000004882 14 6 0.000006254 -0.000002785 -0.000001656 15 6 0.000019445 0.000001598 -0.000018944 16 6 -0.000001760 0.000001781 -0.000000012 17 6 0.000000825 -0.000003166 -0.000001486 18 6 0.000013519 0.000001679 -0.000043710 19 6 0.000000841 -0.000000353 0.000000349 20 6 0.000000623 0.000002461 0.000000238 21 6 -0.000004862 -0.000002821 0.000002103 22 6 -0.000011941 -0.000002889 0.000027376 23 6 -0.000002668 0.000000321 -0.000000210 24 6 -0.000100218 -0.000023434 0.000046860 25 6 0.000000303 -0.000000682 0.000004109 26 6 0.000168517 0.000018086 -0.000007587 27 6 0.000101810 0.000057653 -0.000114557 28 6 -0.000012380 -0.000137651 0.000418191 29 6 -0.000373763 0.000029411 -0.000246113 30 6 0.000899882 0.000257873 -0.000414846 31 6 0.035218624 0.010120783 -0.016474778 32 1 -0.000004650 0.000001619 -0.000004932 33 1 0.000000157 0.000001773 -0.000000346 34 1 0.000002031 -0.000003068 0.000002008 35 1 -0.000001760 0.000002932 -0.000003389 36 1 0.000000617 0.000001370 0.000000042 37 1 0.000001177 0.000001012 -0.000004583 38 1 -0.000003944 0.000002289 -0.000000739 39 1 -0.000000962 0.000003187 0.000000414 40 1 0.000000346 -0.000001402 -0.000000188 41 1 -0.000000306 0.000003171 0.000000755 42 1 0.000000726 -0.000002128 0.000003901 43 1 0.000001679 -0.000003576 0.000003332 44 1 -0.000000398 0.000000927 0.000005796 45 1 0.000019647 0.000002226 -0.000013110 46 1 0.000013117 0.000005969 -0.000010869 47 1 -0.000009530 -0.000000850 -0.000006766 48 1 -0.000002577 0.000000250 0.000010519 ------------------------------------------------------------------- Cartesian Forces: Max 0.035992076 RMS 0.004788174 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.041057999 RMS 0.002547142 Search for a local minimum. Step number 259 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 63 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Use linear search instead of GDIIS. Skip linear search -- no minimum in search direction. Steepest descent instead of Quadratic search. Steepest descent step scaled to max of 0.05000. Iteration 1 RMS(Cart)= 0.00313855 RMS(Int)= 0.00000014 Iteration 2 RMS(Cart)= 0.00000028 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29783 0.00002 0.00000 0.00002 0.00002 3.29785 R2 3.24216 -0.00004 0.00000 -0.00005 -0.00005 3.24212 R3 2.55464 0.00000 0.00000 0.00000 0.00000 2.55464 R4 2.53214 -0.00000 0.00000 -0.00000 -0.00000 2.53213 R5 2.65869 -0.00000 0.00000 -0.00000 -0.00000 2.65869 R6 1.83934 0.00000 0.00000 0.00000 0.00000 1.83934 R7 2.54914 0.00000 0.00000 0.00000 0.00000 2.54914 R8 2.74125 -0.00000 0.00000 -0.00001 -0.00001 2.74124 R9 2.53557 0.00000 0.00000 0.00000 0.00000 2.53557 R10 2.44883 -0.00002 0.00000 -0.00003 -0.00003 2.44880 R11 2.60882 -0.00002 0.00000 -0.00002 -0.00002 2.60880 R12 2.49833 -0.00000 0.00000 -0.00000 -0.00000 2.49833 R13 2.49886 -0.00000 0.00000 -0.00000 -0.00000 2.49886 R14 2.56132 0.00000 0.00000 0.00000 0.00000 2.56132 R15 2.22104 -0.04106 0.00000 -0.05000 -0.05000 2.17104 R16 2.93984 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0.00000 0.00000 -0.00736 D85 0.00532 -0.00000 0.00000 -0.00000 -0.00000 0.00532 D86 -3.12704 0.00000 0.00000 0.00000 0.00000 -3.12703 D87 3.13919 -0.00000 0.00000 -0.00000 -0.00000 3.13918 D88 0.00683 -0.00000 0.00000 -0.00000 -0.00000 0.00683 D89 -2.96311 0.00001 0.00000 0.00001 0.00001 -2.96310 D90 0.17860 0.00001 0.00000 0.00001 0.00001 0.17861 D91 0.18650 0.00001 0.00000 0.00001 0.00001 0.18651 D92 -2.95498 0.00001 0.00000 0.00001 0.00001 -2.95497 D93 3.14090 -0.00000 0.00000 -0.00000 -0.00000 3.14090 D94 -0.00130 0.00000 0.00000 0.00000 0.00000 -0.00130 D95 -0.00251 0.00000 0.00000 0.00000 0.00000 -0.00251 D96 3.13848 0.00000 0.00000 0.00000 0.00000 3.13848 D97 3.14015 -0.00000 0.00000 -0.00000 -0.00000 3.14015 D98 -0.00083 -0.00000 0.00000 -0.00000 -0.00000 -0.00083 D99 -0.00174 -0.00000 0.00000 -0.00000 -0.00000 -0.00174 D100 3.14046 -0.00000 0.00000 -0.00000 -0.00000 3.14046 D101 -3.13351 0.00000 0.00000 0.00000 0.00000 -3.13351 D102 0.02104 0.00000 0.00000 0.00000 0.00000 0.02104 D103 0.00797 0.00000 0.00000 0.00000 0.00000 0.00797 D104 -3.12066 0.00000 0.00000 0.00000 0.00000 -3.12066 D105 3.13511 -0.00000 0.00000 -0.00000 -0.00000 3.13511 D106 -0.00378 -0.00000 0.00000 -0.00000 -0.00000 -0.00378 D107 -0.00637 -0.00000 0.00000 -0.00000 -0.00000 -0.00637 D108 3.13792 -0.00000 0.00000 -0.00000 -0.00000 3.13792 D109 -0.00426 0.00000 0.00000 0.00000 0.00000 -0.00426 D110 -3.13942 0.00000 0.00000 0.00000 0.00000 -3.13942 D111 3.12454 -0.00000 0.00000 -0.00000 -0.00000 3.12454 D112 -0.01062 -0.00000 0.00000 -0.00000 -0.00000 -0.01062 D113 0.00110 0.00000 0.00000 0.00000 0.00000 0.00110 D114 -3.13890 0.00000 0.00000 0.00000 0.00000 -3.13890 D115 3.13995 0.00000 0.00000 0.00000 0.00000 3.13995 D116 -0.00005 0.00000 0.00000 0.00000 0.00000 -0.00005 D117 -0.00112 -0.00000 0.00000 -0.00000 -0.00000 -0.00112 D118 -3.13965 -0.00000 0.00000 -0.00000 -0.00000 -3.13965 D119 3.13407 -0.00000 0.00000 -0.00000 -0.00000 3.13407 D120 -0.00445 -0.00000 0.00000 -0.00000 -0.00000 -0.00445 D121 0.00269 0.00000 0.00000 0.00000 0.00000 0.00269 D122 3.14122 0.00000 0.00000 0.00000 0.00000 3.14122 D123 -3.14047 -0.00000 0.00000 -0.00000 -0.00000 -3.14047 D124 -0.00195 0.00000 0.00000 0.00000 0.00000 -0.00195 Item Value Threshold Converged? Maximum Force 0.041058 0.000002 NO RMS Force 0.002547 0.000001 NO Maximum Displacement 0.044419 0.000006 NO RMS Displacement 0.003139 0.000004 NO Predicted change in Energy=-1.964926D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.754697 -1.552815 2.612445 2 9 0 -3.554501 -0.920877 1.741751 3 9 0 -6.939620 -0.985331 -1.487911 4 8 0 -0.783917 0.305550 -1.223947 5 7 0 -2.200384 2.003645 0.785155 6 7 0 1.568591 -1.038904 0.238898 7 7 0 -1.991584 2.742695 -0.323841 8 7 0 -3.825739 3.466236 0.768460 9 7 0 8.685894 0.780532 -1.727207 10 6 0 -1.506075 -0.180359 -0.118597 11 6 0 -0.867596 -1.539662 0.287398 12 6 0 -1.384882 0.832530 1.045341 13 6 0 -2.976277 -0.397461 -0.489804 14 6 0 -0.780656 -2.489292 -0.910022 15 6 0 0.497735 -1.351999 0.898038 16 6 0 -3.934318 -0.762249 0.454080 17 6 0 -3.420999 -0.239056 -1.802984 18 6 0 2.667536 -0.933562 1.067783 19 6 0 -5.270023 -0.965817 0.155007 20 6 0 -4.753049 -0.434425 -2.156840 21 6 0 -3.303005 2.437700 1.414562 22 6 0 2.413326 -1.174431 2.390524 23 6 0 -5.652794 -0.794497 -1.166788 24 6 0 3.972222 -0.574435 0.480745 25 6 0 -2.989999 3.608605 -0.289063 26 6 0 5.155663 -0.658334 1.226298 27 6 0 4.032628 -0.139972 -0.849554 28 6 0 6.372439 -0.308206 0.663212 29 6 0 5.245130 0.211152 -1.423753 30 6 0 6.418567 0.128870 -0.666205 31 6 0 7.678827 0.491108 -1.256103 32 1 0 -1.520727 -1.972895 1.052267 33 1 0 -0.339993 1.141597 1.128160 34 1 0 -1.714561 0.405243 1.992276 35 1 0 -0.119580 -2.068569 -1.668339 36 1 0 -1.769508 -2.646897 -1.346594 37 1 0 -0.382020 -3.454808 -0.591593 38 1 0 -1.022176 1.242036 -1.340613 39 1 0 -2.695331 0.036075 -2.559303 40 1 0 -5.980180 -1.244585 0.923191 41 1 0 -5.095537 -0.312457 -3.177196 42 1 0 -3.671300 1.983359 2.323891 43 1 0 3.092043 -1.143592 3.229874 44 1 0 -3.111645 4.366549 -1.049389 45 1 0 5.132624 -1.010878 2.251707 46 1 0 3.115824 -0.079664 -1.424001 47 1 0 7.286464 -0.376198 1.242205 48 1 0 5.289361 0.549559 -2.452844 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.441469 0.000000 3 F 8.737132 4.679091 0.000000 4 O 4.531971 4.239767 6.295135 0.000000 5 N 4.971911 3.361776 6.046583 2.987707 0.000000 6 N 2.561299 5.340278 8.681843 3.079248 4.874492 7 N 5.883472 4.486774 6.303674 2.865017 1.348949 8 N 7.040706 4.501957 5.882509 4.817914 2.186602 9 N 9.337075 12.835721 15.726799 9.495062 11.239173 10 C 3.801753 2.864491 5.660954 1.406918 2.463474 11 C 2.835111 3.117290 6.350471 2.386624 3.818261 12 C 3.566999 2.875181 6.370016 2.405937 1.450604 13 C 4.987882 2.363926 4.129151 2.416534 2.827162 14 C 3.955007 4.145605 6.366214 2.812420 5.007568 15 C 1.745150 4.161530 7.819299 2.982101 4.307312 16 C 5.222106 1.351857 3.585099 3.725721 3.281206 17 C 6.217590 3.612181 3.610663 2.754285 3.635667 18 C 2.535430 6.258445 9.941413 4.324344 5.692425 19 C 6.533057 2.337262 2.342458 4.862411 4.317115 20 C 7.371034 4.107574 2.352033 4.143894 4.595173 21 C 5.815847 3.383836 5.776371 4.225351 1.341764 22 C 1.715655 6.008341 10.126975 5.047485 5.827838 23 C 7.477539 3.588649 1.339947 4.991927 4.853743 24 C 3.981688 7.639484 11.095618 5.128470 6.696285 25 C 7.005838 4.995906 6.175839 4.080561 2.086464 26 C 4.700000 8.729352 12.400392 6.497029 7.835315 27 C 4.972564 8.055383 11.023264 4.851573 6.791009 28 C 6.075161 10.004137 13.501731 7.426406 8.879911 29 C 6.290188 9.419948 12.243522 6.033096 7.970444 30 C 6.756999 10.313210 13.429736 7.226207 8.939102 31 C 8.190656 11.711895 14.694645 8.464839 10.200652 32 H 2.790731 2.391311 6.065656 3.303839 4.043038 33 H 3.265165 3.868249 7.410986 2.535438 2.078902 34 H 3.211827 2.281827 6.430135 3.349645 2.061081 35 H 4.399486 4.974393 6.907887 2.505049 5.189634 36 H 4.821060 3.962729 5.432387 3.115025 5.133961 37 H 3.895583 4.682941 7.064263 3.834278 5.915792 38 H 5.157048 4.537822 6.324476 0.973337 2.546980 39 H 6.416716 4.489208 4.495013 2.347189 3.911739 40 H 6.950335 2.580454 2.607902 5.832175 4.985671 41 H 8.323682 5.190473 2.589805 4.773592 5.426460 42 H 5.672499 2.964307 5.833084 4.872287 2.128783 43 H 2.451911 6.814739 11.086785 6.079441 6.625069 44 H 7.962192 5.995286 6.594567 4.684068 3.127181 45 H 4.426067 8.702546 12.638215 6.987032 8.062948 46 H 4.902856 7.431209 10.096350 3.923824 6.122304 47 H 6.776870 10.866128 14.498484 8.466271 9.791467 48 H 7.116200 9.898015 12.362643 6.201163 8.288261 6 7 8 9 10 6 N 0.000000 7 N 5.224176 0.000000 8 N 7.048086 2.254053 0.000000 9 N 7.604730 10.946600 13.037726 0.000000 10 C 3.212238 2.970200 4.411956 10.362778 0.000000 11 C 2.487593 4.469401 5.834470 10.035492 1.555697 12 C 3.588261 2.427237 3.601507 10.445585 1.547703 13 C 4.647396 3.295110 4.151261 11.786648 1.531804 14 C 2.990419 5.402189 6.896241 10.048637 2.546323 15 C 1.295851 4.945323 6.474921 8.859207 2.534077 16 C 5.514059 4.082158 4.241546 12.899920 2.561819 17 C 5.450234 3.622421 4.528280 12.149986 2.550988 18 C 1.380516 6.095808 7.849231 6.853519 4.403844 19 C 6.839519 4.972980 4.701635 14.190140 3.854751 20 C 6.787347 4.591260 4.963107 13.500588 3.842111 21 C 6.099296 2.198839 1.322340 12.504024 3.526155 22 C 2.315478 6.489598 7.943098 7.753882 4.758737 23 C 7.360984 5.160112 5.023660 14.435815 4.321012 24 C 2.460013 6.871513 8.787377 5.378633 5.525057 25 C 6.531373 1.322060 1.355390 12.099287 4.072756 26 C 3.739904 8.065548 9.893799 4.822453 6.812926 27 C 2.839768 6.699050 8.796398 4.823949 5.586874 28 C 4.877594 8.957631 10.874756 3.500218 7.918243 29 C 4.224214 7.745227 9.883422 3.500733 6.887343 30 C 5.070027 8.813622 10.869318 2.586727 7.949557 31 C 6.473866 9.972743 12.054264 1.148864 9.279397 32 H 3.328332 4.934792 5.914201 10.930779 2.141104 33 H 3.031182 2.720215 4.205205 9.473654 2.159101 34 H 3.992365 3.302245 3.914649 11.051916 2.200496 35 H 2.747304 5.334823 7.092790 9.255118 2.808809 36 H 4.030178 5.490269 6.787631 11.009431 2.767885 37 H 3.214218 6.408700 7.849190 10.072477 3.494173 38 H 3.796000 2.055615 4.153939 9.726719 1.936669 39 H 5.212153 3.580271 4.910991 11.435859 2.723640 40 H 7.582513 5.776019 5.182411 15.040593 4.715455 41 H 7.523830 5.206738 5.608842 13.900537 4.717702 42 H 6.398260 3.226225 2.154563 13.059802 3.916073 43 H 3.358244 7.319520 8.669762 7.717905 5.769122 44 H 7.265206 2.101870 2.150597 12.349125 4.911069 45 H 4.093228 8.454413 10.124072 5.627311 7.097918 46 H 2.465625 5.938154 8.097258 5.644249 4.803767 47 H 5.842934 9.912727 11.767318 3.480493 8.899376 48 H 4.859302 7.896496 10.097962 3.480853 7.222149 11 12 13 14 15 11 C 0.000000 12 C 2.543493 0.000000 13 C 2.520953 2.530235 0.000000 14 C 1.530742 3.901671 3.061551 0.000000 15 C 1.507390 2.887579 3.860830 2.489338 0.000000 16 C 3.168113 3.064724 1.393496 3.845651 4.493105 17 C 3.546991 3.661561 1.395461 3.582228 4.887805 18 C 3.670628 4.420596 5.879295 4.268728 2.216290 19 C 4.441643 4.372765 2.449506 4.858979 5.828230 20 C 4.721503 4.817020 2.436655 4.642945 6.143692 21 C 4.798034 2.528259 3.430962 6.003431 5.392053 22 C 3.914203 4.501532 6.160179 4.777446 2.434858 23 C 5.056486 5.075018 2.789209 5.164880 6.511783 24 C 4.938915 5.567484 7.018186 5.309498 3.584802 25 C 5.598354 3.473274 4.011116 6.515454 6.179086 26 C 6.159377 6.710749 8.315138 6.569335 4.720723 27 C 5.221493 5.821151 7.022854 5.356367 4.125356 28 C 7.353627 7.850053 9.419975 7.641923 5.971332 29 C 6.584740 7.102084 8.296639 6.623173 5.511073 30 C 7.535352 8.019872 9.411230 7.664401 6.300483 31 C 8.918955 9.357565 10.719516 8.975824 7.720457 32 H 1.095123 2.808721 2.641705 2.159849 2.117424 33 H 2.859090 1.092782 3.454924 4.187090 2.640600 34 H 2.721509 1.089930 2.897755 4.204027 3.029770 35 H 2.159670 4.169103 3.513156 1.090447 2.735112 36 H 2.170103 4.239776 2.692646 1.092365 3.443185 37 H 2.162451 4.697505 4.010973 1.092030 2.723009 38 H 3.226788 2.447862 2.688929 3.763848 3.748428 39 H 3.731925 3.917279 2.133004 3.572616 4.906692 40 H 5.160409 5.044412 3.426019 5.651992 6.478854 41 H 5.602226 5.736705 3.423530 5.338247 6.998062 42 H 4.941634 2.861260 3.750766 6.230460 5.526167 43 H 4.949118 5.359113 7.156622 5.826444 3.494471 44 H 6.458025 4.456333 4.798672 7.242616 7.037179 45 H 6.335674 6.879779 8.581751 6.866522 4.840556 46 H 4.574726 5.214030 6.171501 4.610103 3.723587 47 H 8.291803 8.757398 10.407890 8.612531 6.867131 48 H 7.055628 7.540748 8.548166 6.961323 6.148497 16 17 18 19 20 16 C 0.000000 17 C 2.373092 0.000000 18 C 6.632529 6.767119 0.000000 19 C 1.383833 2.789408 7.989934 0.000000 20 C 2.755847 1.392027 8.106318 2.427813 0.000000 21 C 3.400112 4.187069 6.865349 4.127902 4.806937 22 C 6.649232 7.245674 1.368315 8.004681 8.519569 23 C 2.362502 2.386245 8.616294 1.386725 1.385422 24 C 7.908815 7.745168 1.475056 9.256262 9.116293 25 C 4.533031 4.157188 7.381058 5.130404 4.789888 26 C 9.123315 9.105574 2.508317 10.485092 10.472742 27 C 8.096846 7.515012 2.483836 9.393108 8.887284 28 C 10.318873 10.099423 3.779029 11.672089 11.478027 29 C 9.419981 8.686098 3.763258 10.697953 10.045784 30 C 10.451381 9.911847 4.266815 11.768427 11.284693 31 C 11.805116 11.137251 5.704662 13.106738 12.498779 32 H 2.765667 3.843136 4.315321 3.984533 4.807615 33 H 4.122885 4.471063 3.654471 5.449166 5.722772 34 H 2.942177 4.210825 4.674383 4.230446 5.210817 35 H 4.556683 3.776853 4.067261 5.573842 4.937418 36 H 3.388322 2.955236 5.334050 4.163465 3.801716 37 H 4.578441 4.587366 4.290688 5.535798 5.538827 38 H 3.964676 2.856882 4.914018 5.015546 4.170870 39 H 3.354532 1.083656 6.546471 3.873023 2.148848 40 H 2.153663 3.872019 8.654515 1.082655 3.413034 41 H 3.838869 2.167469 8.869662 3.400133 1.083191 42 H 3.332227 4.693919 7.089928 3.994698 5.205075 43 H 7.564403 8.280554 2.213359 8.911261 9.542802 44 H 5.407567 4.677093 8.122347 5.877354 5.193265 45 H 9.246768 9.497405 2.735748 10.611940 10.839470 46 H 7.327866 6.549740 2.671908 8.579101 7.910883 47 H 11.255049 11.132913 4.655704 12.617251 12.510266 48 H 9.759472 8.770097 4.633403 10.981705 10.094841 21 22 23 24 25 21 C 0.000000 22 C 6.832015 0.000000 23 C 4.757308 8.823895 0.000000 24 C 7.929306 2.537204 9.767483 0.000000 25 C 2.090772 7.697633 5.219980 8.158613 0.000000 26 C 9.009436 3.023605 11.071050 1.401221 9.319598 27 C 8.098279 3.767008 9.712694 1.400751 7.980180 28 C 10.085571 4.405511 12.173398 2.421821 10.193307 29 C 9.278155 4.948501 10.947242 2.421684 8.980400 30 C 10.206334 5.204243 12.116969 2.791906 10.038522 31 C 11.468317 6.617961 13.393762 4.229769 11.156963 32 H 4.770862 4.231460 4.835991 5.696913 5.925460 33 H 3.246744 3.812915 6.102548 4.686055 3.888082 34 H 2.643443 4.437727 5.189291 5.965232 4.134342 35 H 6.320200 4.867182 5.700111 4.857349 6.509379 36 H 5.985710 5.799165 4.306231 6.371949 6.460595 37 H 6.875934 4.680503 5.932045 5.329717 7.535575 38 H 3.771310 5.618129 5.061650 5.617912 3.252497 39 H 4.682806 7.215572 3.372763 7.353290 4.243088 40 H 4.579076 8.521088 2.162817 9.984747 5.827881 41 H 5.644535 9.387520 2.141177 9.781279 5.305594 42 H 1.081179 6.855564 4.881357 8.268188 3.151686 43 H 7.551003 1.079868 9.794114 2.942169 8.482779 44 H 3.134985 8.547559 5.753922 8.771306 1.080450 45 H 9.151685 2.727747 11.316279 2.161787 9.683603 46 H 7.456268 4.030213 8.801466 2.146223 7.223053 47 H 10.958311 5.069841 13.168243 3.406365 11.127854 48 H 9.609924 5.890834 11.099152 3.406488 9.087767 26 27 28 29 30 26 C 0.000000 27 C 2.416417 0.000000 28 C 1.385712 2.791323 0.000000 29 C 2.790480 1.386778 2.428164 0.000000 30 C 2.407527 2.408028 1.400184 1.399143 0.000000 31 C 3.721543 3.722675 2.455468 2.455476 1.437863 32 H 6.806801 6.149494 8.076176 7.528450 8.390647 33 H 5.783738 4.967252 6.882940 6.210603 7.065656 34 H 6.994133 6.434550 8.226481 7.755271 8.561056 35 H 6.180281 4.650884 7.119081 5.834129 6.969962 36 H 7.650631 6.340072 8.706326 7.574929 8.672508 37 H 6.464591 5.526645 7.556346 6.767317 7.687412 38 H 6.954577 5.263281 7.816579 6.352068 7.553716 39 H 8.743631 6.944038 9.629516 8.023157 9.308897 40 H 11.155383 10.228349 12.390787 11.560057 12.575432 41 H 11.162325 9.421839 12.093934 10.501339 11.792982 42 H 9.278930 8.598244 10.434838 9.833021 10.685749 43 H 2.916902 4.305077 4.248131 5.303523 5.278670 44 H 9.938641 8.449219 10.711405 9.340405 10.436939 45 H 1.084566 3.403864 2.134058 3.874922 3.386279 46 H 3.394096 1.083584 3.874820 2.149074 3.394974 47 H 2.149457 3.875398 1.084111 3.408717 2.156472 48 H 3.874657 2.150667 3.408611 1.084207 2.155032 31 32 33 34 35 31 C 0.000000 32 H 9.799575 0.000000 33 H 8.391027 3.331659 0.000000 34 H 9.939571 2.564513 1.782793 0.000000 35 H 8.218092 3.061709 4.263115 4.697213 0.000000 36 H 9.956219 2.504137 4.745588 4.524006 1.777708 37 H 8.999394 2.488974 4.907775 4.832394 1.774800 38 H 8.733756 4.038590 2.563260 3.505391 3.447056 39 H 10.465588 4.296404 4.513000 4.670659 3.443521 40 H 13.940245 4.520378 6.127608 4.696848 6.460775 41 H 12.942978 5.781408 6.577656 6.218483 5.488236 42 H 11.994522 4.679097 3.638124 2.535597 6.706023 43 H 6.620787 5.167917 4.627976 5.199421 5.929805 44 H 11.467173 6.865605 4.777456 5.186089 7.123644 45 H 4.587357 6.828705 5.987074 6.996903 6.638608 46 H 4.601626 5.586934 4.466282 5.936219 3.805691 47 H 2.673520 8.952772 7.776861 9.065964 8.135408 48 H 2.673043 8.063862 6.698039 8.296676 6.060254 36 37 38 39 40 36 H 0.000000 37 H 1.774223 0.000000 38 H 3.960094 4.799081 0.000000 39 H 3.086446 4.627045 2.395619 0.000000 40 H 4.984793 6.206372 5.990818 4.955612 0.000000 41 H 4.456813 6.227114 4.730936 2.502850 4.297050 42 H 6.207137 6.992358 4.582140 5.346963 4.208623 43 H 6.843878 5.658131 6.596012 8.270421 9.361422 44 H 7.146894 8.296629 3.770049 4.605015 6.603362 45 H 7.953852 6.668467 7.474086 9.247638 11.194373 46 H 5.519344 4.931473 4.344755 5.922147 9.465920 47 H 9.688580 8.464415 8.850036 10.689137 13.298861 48 H 7.827436 7.187752 6.446090 8.001893 11.900383 41 42 43 44 45 41 H 0.000000 42 H 6.128718 0.000000 43 H 10.429659 7.506094 0.000000 44 H 5.509672 4.167953 9.335925 0.000000 45 H 11.600692 9.299449 2.266803 10.381808 0.000000 46 H 8.399663 8.022956 4.773998 7.660974 4.294819 47 H 13.147209 11.261002 4.704560 11.656145 2.461898 48 H 10.445757 10.255068 6.323626 9.333595 4.959066 46 47 48 46 H 0.000000 47 H 4.958914 0.000000 48 H 2.485699 4.301027 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2894394 0.0617853 0.0598768 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3108.3139856568 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : TetraHydroFuran, Eps= 7.425700 Eps(inf)= 1.974025 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-44069.chk" B after Tr= -0.000428 -0.000143 0.000224 Rot= 1.000000 0.000005 0.000012 0.000010 Ang= 0.00 deg. ExpMin= 1.17D-01 ExpMax= 2.19D+04 ExpMxC= 3.30D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 1009 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 1009 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= 41314563. Iteration 1 A*A^-1 deviation from unit magnitude is 3.11D-15 for 469. Iteration 1 A*A^-1 deviation from orthogonality is 2.58D-15 for 3434 3137. Iteration 1 A^-1*A deviation from unit magnitude is 3.11D-15 for 732. Iteration 1 A^-1*A deviation from orthogonality is 1.67D-15 for 2416 918. Error on total polarization charges = 0.00945 SCF Done: E(RM062X) = -1794.87981445 A.U. after 10 cycles NFock= 10 Conv=0.79D-08 -V/T= 2.0070 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000019684 -0.000012627 -0.000005869 2 9 -0.000000260 -0.000002836 -0.000000613 3 9 -0.000001921 0.000001088 -0.000000205 4 8 0.000000527 0.000003601 -0.000000052 5 7 0.000003312 0.000004327 0.000008509 6 7 -0.000001460 -0.000004431 0.000004218 7 7 -0.000001984 -0.000000448 0.000003956 8 7 -0.000001226 -0.000000098 0.000003795 9 7 0.020416496 0.005870069 -0.009552702 10 6 0.000002639 -0.000003398 -0.000002828 11 6 0.000002458 -0.000001457 -0.000001589 12 6 0.000001974 -0.000005493 0.000000061 13 6 -0.000001494 0.000007778 0.000003175 14 6 0.000001458 0.000000707 -0.000001079 15 6 -0.000012766 -0.000008353 0.000015337 16 6 0.000000291 0.000001641 0.000000598 17 6 0.000000507 -0.000003260 0.000000018 18 6 -0.000006076 -0.000008324 0.000021940 19 6 -0.000000364 -0.000000566 -0.000000211 20 6 -0.000000933 0.000001859 0.000000600 21 6 -0.000000785 -0.000005037 0.000000540 22 6 0.000004727 0.000010809 -0.000015987 23 6 0.000001357 0.000000921 0.000000378 24 6 0.000056482 0.000016421 -0.000028093 25 6 -0.000001120 -0.000000030 0.000004849 26 6 -0.000093605 -0.000022836 -0.000001486 27 6 -0.000059672 -0.000018414 0.000067733 28 6 0.000007051 0.000079008 -0.000239160 29 6 0.000211600 -0.000013624 0.000138510 30 6 -0.000510703 -0.000144692 0.000234013 31 6 -0.019978726 -0.005739601 0.009346330 32 1 -0.000006011 0.000001460 -0.000005433 33 1 -0.000000436 -0.000000647 -0.000000219 34 1 0.000003618 -0.000003319 0.000001196 35 1 -0.000001271 0.000002581 -0.000002714 36 1 -0.000000838 -0.000000451 -0.000002708 37 1 0.000001663 0.000001158 -0.000003823 38 1 -0.000003077 -0.000000650 -0.000000377 39 1 -0.000000297 0.000003320 0.000000959 40 1 0.000000174 -0.000001449 -0.000000257 41 1 -0.000000652 0.000003102 0.000000579 42 1 0.000001069 -0.000002313 0.000003655 43 1 0.000000024 -0.000001896 -0.000004675 44 1 -0.000000534 0.000001069 0.000005827 45 1 -0.000010240 -0.000007681 0.000003358 46 1 -0.000007806 -0.000001094 0.000005038 47 1 0.000005863 -0.000001113 0.000001138 48 1 0.000000651 0.000005218 -0.000006230 ------------------------------------------------------------------- Cartesian Forces: Max 0.020416496 RMS 0.002716310 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.023292026 RMS 0.001444984 Search for a local minimum. Step number 260 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 63 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Use linear search instead of GDIIS. Skip linear search -- no minimum in search direction. Steepest descent instead of Quadratic search. Steepest descent step scaled to max of 0.05000. Iteration 1 RMS(Cart)= 0.00313748 RMS(Int)= 0.00000013 Iteration 2 RMS(Cart)= 0.00000036 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29785 -0.00001 0.00000 -0.00002 -0.00002 3.29783 R2 3.24212 0.00002 0.00000 0.00005 0.00005 3.24216 R3 2.55464 -0.00000 0.00000 -0.00000 -0.00000 2.55464 R4 2.53213 0.00000 0.00000 0.00000 0.00000 2.53214 R5 2.65869 0.00000 0.00000 0.00000 0.00000 2.65869 R6 1.83934 -0.00000 0.00000 -0.00000 -0.00000 1.83934 R7 2.54914 -0.00000 0.00000 -0.00000 -0.00000 2.54914 R8 2.74124 0.00000 0.00000 0.00001 0.00001 2.74125 R9 2.53557 -0.00000 0.00000 -0.00000 -0.00000 2.53557 R10 2.44880 0.00001 0.00000 0.00003 0.00003 2.44883 R11 2.60880 0.00001 0.00000 0.00002 0.00002 2.60882 R12 2.49833 0.00000 0.00000 0.00000 0.00000 2.49833 R13 2.49886 0.00000 0.00000 0.00000 0.00000 2.49886 R14 2.56132 -0.00000 0.00000 -0.00000 -0.00000 2.56132 R15 2.17104 0.02329 0.00000 0.05000 0.05000 2.22104 R16 2.93984 0.00000 0.00000 0.00000 0.00000 2.93984 R17 2.92473 -0.00000 0.00000 -0.00000 -0.00000 2.92473 R18 2.89469 0.00000 0.00000 0.00000 0.00000 2.89469 R19 2.89268 -0.00000 0.00000 -0.00000 -0.00000 2.89268 R20 2.84855 0.00000 0.00000 0.00001 0.00001 2.84856 R21 2.06948 0.00000 0.00000 0.00000 0.00000 2.06948 R22 2.06506 -0.00000 0.00000 -0.00000 -0.00000 2.06506 R23 2.05967 -0.00000 0.00000 -0.00000 -0.00000 2.05967 R24 2.63333 0.00000 0.00000 0.00000 0.00000 2.63333 R25 2.63704 -0.00000 0.00000 -0.00000 -0.00000 2.63704 R26 2.06065 -0.00000 0.00000 -0.00000 -0.00000 2.06065 R27 2.06427 0.00000 0.00000 0.00000 0.00000 2.06427 R28 2.06364 0.00000 0.00000 0.00000 0.00000 2.06364 R29 2.61507 0.00000 0.00000 0.00000 0.00000 2.61507 R30 2.63055 0.00000 0.00000 0.00000 0.00000 2.63055 R31 2.04781 0.00000 0.00000 0.00000 0.00000 2.04781 R32 2.58574 -0.00001 0.00000 -0.00002 -0.00002 2.58572 R33 2.78745 0.00004 0.00000 0.00009 0.00009 2.78755 R34 2.62053 -0.00000 0.00000 -0.00000 -0.00000 2.62053 R35 2.04592 0.00000 0.00000 0.00000 0.00000 2.04592 R36 2.61807 -0.00000 0.00000 -0.00000 -0.00000 2.61807 R37 2.04693 0.00000 0.00000 0.00000 0.00000 2.04693 R38 2.04313 -0.00000 0.00000 -0.00000 -0.00000 2.04313 R39 2.04066 -0.00000 0.00000 -0.00001 -0.00001 2.04065 R40 2.64792 -0.00007 0.00000 -0.00015 -0.00015 2.64777 R41 2.64704 -0.00007 0.00000 -0.00015 -0.00015 2.64689 R42 2.04175 0.00000 0.00000 0.00000 0.00000 2.04175 R43 2.61862 0.00009 0.00000 0.00019 0.00019 2.61881 R44 2.04953 0.00001 0.00000 0.00002 0.00002 2.04955 R45 2.62063 0.00009 0.00000 0.00019 0.00019 2.62082 R46 2.04768 0.00000 0.00000 0.00001 0.00001 2.04768 R47 2.64596 -0.00017 0.00000 -0.00037 -0.00037 2.64560 R48 2.04867 0.00001 0.00000 0.00001 0.00001 2.04869 R49 2.64400 -0.00018 0.00000 -0.00038 -0.00038 2.64362 R50 2.04885 0.00001 0.00000 0.00001 0.00001 2.04887 R51 2.71717 0.00050 0.00000 0.00107 0.00107 2.71824 A1 1.56070 -0.00000 0.00000 -0.00001 -0.00001 1.56069 A2 1.87635 -0.00000 0.00000 -0.00000 -0.00000 1.87635 A3 2.09758 0.00000 0.00000 0.00000 0.00000 2.09758 A4 1.91305 -0.00000 0.00000 -0.00000 -0.00000 1.91305 A5 2.26401 -0.00000 0.00000 -0.00000 -0.00000 2.26401 A6 1.95073 0.00001 0.00000 0.00003 0.00003 1.95075 A7 1.79294 0.00000 0.00000 0.00000 0.00000 1.79294 A8 1.79177 -0.00000 0.00000 -0.00000 -0.00000 1.79177 A9 1.87145 0.00000 0.00000 0.00000 0.00000 1.87145 A10 1.90141 0.00000 0.00000 0.00000 0.00000 1.90141 A11 1.92966 -0.00000 0.00000 -0.00000 -0.00000 1.92965 A12 1.92136 -0.00000 0.00000 -0.00000 -0.00000 1.92136 A13 1.91061 0.00000 0.00000 0.00000 0.00000 1.91061 A14 1.92853 0.00000 0.00000 0.00000 0.00000 1.92854 A15 1.94037 -0.00000 0.00000 -0.00000 -0.00000 1.94037 A16 1.94838 0.00000 0.00000 0.00000 0.00000 1.94838 A17 1.85789 -0.00000 0.00000 -0.00000 -0.00000 1.85788 A18 1.92056 0.00000 0.00000 0.00000 0.00000 1.92056 A19 1.91219 -0.00000 0.00000 -0.00000 -0.00000 1.91219 A20 1.88232 -0.00000 0.00000 -0.00000 -0.00000 1.88232 A21 1.92777 0.00000 0.00000 0.00000 0.00000 1.92777 A22 1.89948 0.00000 0.00000 0.00000 0.00000 1.89949 A23 1.87788 -0.00000 0.00000 -0.00000 -0.00000 1.87788 A24 1.89332 -0.00000 0.00000 -0.00000 -0.00000 1.89332 A25 1.95317 -0.00000 0.00000 -0.00000 -0.00000 1.95317 A26 1.91161 -0.00000 0.00000 -0.00000 -0.00000 1.91161 A27 2.13272 0.00000 0.00000 0.00000 0.00000 2.13273 A28 2.11511 -0.00000 0.00000 -0.00000 -0.00000 2.11511 A29 2.03535 -0.00000 0.00000 -0.00000 -0.00000 2.03535 A30 1.91672 -0.00000 0.00000 -0.00000 -0.00000 1.91672 A31 1.92914 0.00000 0.00000 0.00000 0.00000 1.92914 A32 1.91892 -0.00000 0.00000 -0.00000 -0.00000 1.91892 A33 1.90343 -0.00000 0.00000 -0.00000 -0.00000 1.90343 A34 1.89927 0.00000 0.00000 0.00000 0.00000 1.89928 A35 1.89592 -0.00000 0.00000 -0.00000 -0.00000 1.89592 A36 1.98867 -0.00000 0.00000 -0.00001 -0.00001 1.98866 A37 2.11414 -0.00000 0.00000 -0.00000 -0.00000 2.11414 A38 2.18037 0.00000 0.00000 0.00001 0.00001 2.18038 A39 2.07458 0.00000 0.00000 0.00000 0.00000 2.07458 A40 2.04855 -0.00000 0.00000 -0.00000 -0.00000 2.04855 A41 2.16002 0.00000 0.00000 0.00000 0.00000 2.16002 A42 2.12733 0.00000 0.00000 0.00000 0.00000 2.12733 A43 2.06257 -0.00000 0.00000 -0.00000 -0.00000 2.06257 A44 2.09326 0.00000 0.00000 0.00000 0.00000 2.09326 A45 2.00325 -0.00002 0.00000 -0.00004 -0.00004 2.00321 A46 2.07570 0.00001 0.00000 0.00003 0.00003 2.07572 A47 2.20422 0.00001 0.00000 0.00001 0.00001 2.20423 A48 2.04233 0.00000 0.00000 0.00000 0.00000 2.04233 A49 2.11491 -0.00000 0.00000 -0.00000 -0.00000 2.11491 A50 2.12595 -0.00000 0.00000 -0.00000 -0.00000 2.12595 A51 2.06721 0.00000 0.00000 0.00000 0.00000 2.06721 A52 2.12494 0.00000 0.00000 0.00000 0.00000 2.12494 A53 2.09104 -0.00000 0.00000 -0.00000 -0.00000 2.09104 A54 1.92546 0.00000 0.00000 0.00000 0.00000 1.92546 A55 2.13947 -0.00000 0.00000 -0.00000 -0.00000 2.13947 A56 2.21823 -0.00000 0.00000 -0.00000 -0.00000 2.21823 A57 1.92141 0.00001 0.00000 0.00002 0.00002 1.92143 A58 2.10992 -0.00000 0.00000 -0.00001 -0.00001 2.10991 A59 2.25182 -0.00001 0.00000 -0.00002 -0.00002 2.25180 A60 2.06681 0.00000 0.00000 0.00000 0.00000 2.06681 A61 2.08225 0.00000 0.00000 0.00000 0.00000 2.08225 A62 2.13413 -0.00000 0.00000 -0.00000 -0.00000 2.13413 A63 2.11847 0.00002 0.00000 0.00004 0.00004 2.11851 A64 2.08474 0.00003 0.00000 0.00007 0.00007 2.08481 A65 2.07998 -0.00005 0.00000 -0.00011 -0.00011 2.07987 A66 2.00136 -0.00000 0.00000 -0.00000 -0.00000 2.00136 A67 2.12466 0.00000 0.00000 0.00000 0.00000 2.12466 A68 2.15715 -0.00000 0.00000 -0.00000 -0.00000 2.15715 A69 2.10630 -0.00001 0.00000 -0.00001 -0.00001 2.10629 A70 2.09968 -0.00001 0.00000 -0.00002 -0.00002 2.09967 A71 2.07713 0.00001 0.00000 0.00003 0.00003 2.07716 A72 2.10536 -0.00001 0.00000 -0.00001 -0.00001 2.10534 A73 2.07630 -0.00001 0.00000 -0.00001 -0.00001 2.07629 A74 2.10152 0.00001 0.00000 0.00003 0.00003 2.10155 A75 2.08704 0.00005 0.00000 0.00011 0.00011 2.08715 A76 2.10303 -0.00003 0.00000 -0.00005 -0.00005 2.10297 A77 2.09310 -0.00003 0.00000 -0.00006 -0.00006 2.09305 A78 2.08773 0.00005 0.00000 0.00011 0.00011 2.08784 A79 2.10331 -0.00003 0.00000 -0.00005 -0.00005 2.10325 A80 2.09215 -0.00003 0.00000 -0.00006 -0.00006 2.09209 A81 2.09995 -0.00004 0.00000 -0.00009 -0.00009 2.09986 A82 2.09098 0.00002 0.00000 0.00005 0.00005 2.09103 A83 2.09225 0.00002 0.00000 0.00004 0.00004 2.09230 A84 3.14138 0.00000 0.00000 0.00000 0.00000 3.14138 A85 3.14154 0.00000 0.00000 0.00000 0.00000 3.14154 D1 0.00632 0.00000 0.00000 0.00000 0.00000 0.00632 D2 -3.13700 0.00000 0.00000 0.00000 0.00000 -3.13700 D3 -0.00626 -0.00000 0.00000 -0.00000 -0.00000 -0.00627 D4 3.12696 -0.00000 0.00000 -0.00000 -0.00000 3.12696 D5 -2.89495 -0.00000 0.00000 -0.00000 -0.00000 -2.89495 D6 -0.81601 -0.00000 0.00000 -0.00001 -0.00001 -0.81602 D7 1.30648 -0.00000 0.00000 -0.00001 -0.00001 1.30648 D8 3.02900 -0.00000 0.00000 -0.00000 -0.00000 3.02899 D9 0.01433 0.00000 0.00000 0.00000 0.00000 0.01433 D10 -1.02089 0.00000 0.00000 0.00000 0.00000 -1.02089 D11 1.05584 0.00000 0.00000 0.00000 0.00000 1.05584 D12 3.12575 0.00000 0.00000 0.00000 0.00000 3.12575 D13 1.96505 -0.00000 0.00000 -0.00000 -0.00000 1.96505 D14 -2.24140 -0.00000 0.00000 -0.00000 -0.00000 -2.24141 D15 -0.17149 -0.00000 0.00000 -0.00000 -0.00000 -0.17149 D16 -0.02019 -0.00000 0.00000 -0.00000 -0.00000 -0.02019 D17 3.12804 0.00000 0.00000 0.00000 0.00000 3.12804 D18 -3.01904 0.00000 0.00000 0.00000 0.00000 -3.01904 D19 0.12919 0.00000 0.00000 0.00000 0.00000 0.12920 D20 -0.00443 -0.00000 0.00000 -0.00000 -0.00000 -0.00443 D21 3.13896 -0.00000 0.00000 -0.00000 -0.00000 3.13896 D22 -0.00061 -0.00000 0.00000 -0.00000 -0.00000 -0.00061 D23 -3.13509 -0.00000 0.00000 -0.00000 -0.00000 -3.13509 D24 -0.00425 -0.00000 0.00000 -0.00000 -0.00000 -0.00425 D25 3.13203 -0.00000 0.00000 -0.00000 -0.00000 3.13203 D26 0.01622 0.00000 0.00000 0.00000 0.00000 0.01623 D27 -3.13238 -0.00000 0.00000 -0.00000 -0.00000 -3.13238 D28 -0.00733 -0.00000 0.00000 -0.00000 -0.00000 -0.00733 D29 3.13968 0.00000 0.00000 0.00000 0.00000 3.13968 D30 -0.92441 0.00000 0.00000 0.00001 0.00001 -0.92441 D31 1.22752 0.00000 0.00000 0.00001 0.00001 1.22753 D32 -3.00585 0.00000 0.00000 0.00001 0.00001 -3.00584 D33 -2.99046 0.00000 0.00000 0.00001 0.00001 -2.99046 D34 -0.83853 0.00000 0.00000 0.00001 0.00001 -0.83852 D35 1.21129 0.00000 0.00000 0.00001 0.00001 1.21130 D36 1.16954 0.00000 0.00000 0.00001 0.00001 1.16955 D37 -2.96171 0.00000 0.00000 0.00001 0.00001 -2.96170 D38 -0.91189 0.00000 0.00000 0.00001 0.00001 -0.91189 D39 1.29114 0.00000 0.00000 0.00000 0.00000 1.29114 D40 -0.78933 0.00000 0.00000 0.00000 0.00000 -0.78933 D41 -2.90028 0.00000 0.00000 0.00000 0.00000 -2.90027 D42 -2.94452 0.00000 0.00000 0.00000 0.00000 -2.94452 D43 1.25820 0.00000 0.00000 0.00000 0.00000 1.25820 D44 -0.85275 0.00000 0.00000 0.00001 0.00001 -0.85274 D45 -0.83204 0.00000 0.00000 0.00000 0.00000 -0.83204 D46 -2.91251 0.00000 0.00000 0.00000 0.00000 -2.91250 D47 1.25973 0.00000 0.00000 0.00001 0.00001 1.25974 D48 -3.04123 0.00000 0.00000 0.00001 0.00001 -3.04122 D49 0.10205 0.00000 0.00000 0.00001 0.00001 0.10206 D50 1.18404 0.00000 0.00000 0.00000 0.00000 1.18404 D51 -1.95587 0.00000 0.00000 0.00000 0.00000 -1.95586 D52 -0.93482 0.00000 0.00000 0.00001 0.00001 -0.93481 D53 2.20846 0.00000 0.00000 0.00001 0.00001 2.20847 D54 1.10721 0.00000 0.00000 0.00000 0.00000 1.10721 D55 -0.99369 -0.00000 0.00000 -0.00000 -0.00000 -0.99369 D56 -3.08666 -0.00000 0.00000 -0.00000 -0.00000 -3.08666 D57 -1.06058 -0.00000 0.00000 -0.00000 -0.00000 -1.06058 D58 3.12171 -0.00000 0.00000 -0.00000 -0.00000 3.12171 D59 1.02874 -0.00000 0.00000 -0.00000 -0.00000 1.02874 D60 -3.12730 -0.00000 0.00000 -0.00000 -0.00000 -3.12730 D61 1.05499 -0.00000 0.00000 -0.00000 -0.00000 1.05498 D62 -1.03799 -0.00000 0.00000 -0.00000 -0.00000 -1.03799 D63 1.85977 0.00000 0.00000 0.00001 0.00001 1.85978 D64 -1.28375 0.00000 0.00000 0.00001 0.00001 -1.28374 D65 -2.26028 0.00000 0.00000 0.00001 0.00001 -2.26027 D66 0.87939 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-0.00736 D85 0.00532 0.00000 0.00000 0.00000 0.00000 0.00532 D86 -3.12703 0.00000 0.00000 0.00000 0.00000 -3.12703 D87 3.13918 0.00000 0.00000 0.00000 0.00000 3.13918 D88 0.00683 0.00000 0.00000 0.00000 0.00000 0.00683 D89 -2.96310 0.00001 0.00000 0.00002 0.00002 -2.96307 D90 0.17861 0.00001 0.00000 0.00003 0.00003 0.17863 D91 0.18651 0.00001 0.00000 0.00003 0.00003 0.18654 D92 -2.95497 0.00001 0.00000 0.00003 0.00003 -2.95494 D93 3.14090 -0.00000 0.00000 -0.00000 -0.00000 3.14090 D94 -0.00130 0.00000 0.00000 0.00000 0.00000 -0.00130 D95 -0.00251 0.00000 0.00000 0.00000 0.00000 -0.00251 D96 3.13848 0.00000 0.00000 0.00000 0.00000 3.13848 D97 3.14015 -0.00000 0.00000 -0.00000 -0.00000 3.14015 D98 -0.00083 -0.00000 0.00000 -0.00000 -0.00000 -0.00083 D99 -0.00174 -0.00000 0.00000 -0.00000 -0.00000 -0.00174 D100 3.14046 -0.00000 0.00000 -0.00000 -0.00000 3.14046 D101 -3.13351 0.00000 0.00000 0.00000 0.00000 -3.13351 D102 0.02104 0.00000 0.00000 0.00000 0.00000 0.02104 D103 0.00797 0.00000 0.00000 0.00000 0.00000 0.00797 D104 -3.12066 0.00000 0.00000 0.00000 0.00000 -3.12066 D105 3.13511 -0.00000 0.00000 -0.00000 -0.00000 3.13511 D106 -0.00378 -0.00000 0.00000 -0.00000 -0.00000 -0.00378 D107 -0.00637 0.00000 0.00000 0.00000 0.00000 -0.00637 D108 3.13792 -0.00000 0.00000 -0.00000 -0.00000 3.13792 D109 -0.00426 -0.00000 0.00000 -0.00000 -0.00000 -0.00426 D110 -3.13942 0.00000 0.00000 0.00000 0.00000 -3.13942 D111 3.12454 -0.00000 0.00000 -0.00000 -0.00000 3.12454 D112 -0.01062 -0.00000 0.00000 -0.00000 -0.00000 -0.01062 D113 0.00110 -0.00000 0.00000 -0.00000 -0.00000 0.00110 D114 -3.13890 -0.00000 0.00000 -0.00000 -0.00000 -3.13890 D115 3.13995 -0.00000 0.00000 -0.00000 -0.00000 3.13995 D116 -0.00005 -0.00000 0.00000 -0.00000 -0.00000 -0.00005 D117 -0.00112 0.00000 0.00000 0.00000 0.00000 -0.00112 D118 -3.13965 0.00000 0.00000 0.00000 0.00000 -3.13965 D119 3.13407 -0.00000 0.00000 -0.00000 -0.00000 3.13407 D120 -0.00445 0.00000 0.00000 0.00000 0.00000 -0.00445 D121 0.00269 0.00000 0.00000 0.00000 0.00000 0.00269 D122 3.14122 -0.00000 0.00000 -0.00000 -0.00000 3.14122 D123 -3.14047 0.00000 0.00000 0.00000 0.00000 -3.14047 D124 -0.00195 -0.00000 0.00000 -0.00000 -0.00000 -0.00195 Item Value Threshold Converged? Maximum Force 0.023292 0.000002 NO RMS Force 0.001445 0.000001 NO Maximum Displacement 0.044401 0.000006 NO RMS Displacement 0.003137 0.000004 NO Predicted change in Energy=-7.323284D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.753904 -1.553004 2.612739 2 9 0 -3.555210 -0.920837 1.741777 3 9 0 -6.940127 -0.985169 -1.488101 4 8 0 -0.784376 0.305406 -1.223774 5 7 0 -2.200873 2.003597 0.785235 6 7 0 1.567999 -1.039132 0.239259 7 7 0 -1.991982 2.742627 -0.323756 8 7 0 -3.826161 3.466265 0.768441 9 7 0 8.709390 0.786815 -1.737438 10 6 0 -1.506622 -0.180454 -0.118458 11 6 0 -0.868234 -1.539784 0.287596 12 6 0 -1.385442 0.832440 1.045476 13 6 0 -2.976814 -0.397487 -0.489751 14 6 0 -0.781264 -2.489431 -0.909809 15 6 0 0.497066 -1.352182 0.898328 16 6 0 -3.934934 -0.762210 0.454079 17 6 0 -3.421445 -0.239081 -1.802961 18 6 0 2.666917 -0.933830 1.068203 19 6 0 -5.270632 -0.965713 0.154923 20 6 0 -4.753483 -0.434388 -2.156899 21 6 0 -3.303507 2.437709 1.414579 22 6 0 2.412586 -1.174688 2.390915 23 6 0 -5.653310 -0.794396 -1.166899 24 6 0 3.971707 -0.574752 0.481241 25 6 0 -2.990359 3.608585 -0.289039 26 6 0 5.155057 -0.658708 1.226781 27 6 0 4.032316 -0.140277 -0.848964 28 6 0 6.371942 -0.308593 0.663676 29 6 0 5.245016 0.210793 -1.423018 30 6 0 6.418253 0.128457 -0.665538 31 6 0 7.679078 0.490776 -1.255564 32 1 0 -1.521438 -1.972977 1.052425 33 1 0 -0.340543 1.141455 1.128347 34 1 0 -1.715193 0.405179 1.992396 35 1 0 -0.120118 -2.068747 -1.668087 36 1 0 -1.770095 -2.646995 -1.346445 37 1 0 -0.382695 -3.454962 -0.591343 38 1 0 -1.022585 1.241900 -1.340467 39 1 0 -2.695714 0.035999 -2.559238 40 1 0 -5.980852 -1.244431 0.923067 41 1 0 -5.095899 -0.312419 -3.177279 42 1 0 -3.671871 1.983393 2.323893 43 1 0 3.091244 -1.143876 3.230309 44 1 0 -3.111929 4.366528 -1.049379 45 1 0 5.131957 -1.011275 2.252190 46 1 0 3.115581 -0.079887 -1.423519 47 1 0 7.285931 -0.376648 1.242731 48 1 0 5.289362 0.549225 -2.452104 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.441472 0.000000 3 F 8.737129 4.679093 0.000000 4 O 4.531978 4.239774 6.295135 0.000000 5 N 4.971910 3.361772 6.046594 2.987714 0.000000 6 N 2.561293 5.340302 8.681871 3.079271 4.874493 7 N 5.883481 4.486767 6.303674 2.865030 1.348949 8 N 7.040702 4.501939 5.882519 4.817925 2.186604 9 N 9.364216 12.862403 15.751491 9.519831 11.264026 10 C 3.801750 2.864499 5.660960 1.406919 2.463479 11 C 2.835101 3.117303 6.350478 2.386628 3.818261 12 C 3.566996 2.875188 6.370026 2.405939 1.450607 13 C 4.987877 2.363927 4.129156 2.416533 2.827167 14 C 3.954994 4.145621 6.366225 2.812418 5.007570 15 C 1.745137 4.161539 7.819308 2.982114 4.307310 16 C 5.222104 1.351857 3.585102 3.725723 3.281206 17 C 6.217583 3.612180 3.610666 2.754280 3.635678 18 C 2.535466 6.258493 9.941460 4.324383 5.692445 19 C 6.533054 2.337261 2.342460 4.862411 4.317118 20 C 7.371028 4.107573 2.352034 4.143890 4.595185 21 C 5.815838 3.383821 5.776387 4.225357 1.341763 22 C 1.715680 6.008362 10.126990 5.047496 5.827839 23 C 7.477535 3.588649 1.339949 4.991925 4.853752 24 C 3.981774 7.639582 11.095714 5.128555 6.696346 25 C 7.005843 4.995891 6.175839 4.080574 2.086466 26 C 4.700084 8.729415 12.400428 6.497045 7.835339 27 C 4.972643 8.055542 11.023468 4.851766 6.791130 28 C 6.075340 10.004273 13.501817 7.426462 8.879986 29 C 6.290342 9.420217 12.243866 6.033424 7.970683 30 C 6.757164 10.313397 13.429933 7.226396 8.939252 31 C 8.191388 11.712639 14.695361 8.465543 10.201319 32 H 2.790723 2.391324 6.065659 3.303842 4.043038 33 H 3.265171 3.868259 7.410994 2.535436 2.078904 34 H 3.211814 2.281839 6.430152 3.349646 2.061083 35 H 4.399474 4.974407 6.907899 2.505046 5.189635 36 H 4.821050 3.962748 5.432399 3.115021 5.133968 37 H 3.895567 4.682958 7.064274 3.834277 5.915793 38 H 5.157057 4.537824 6.324471 0.973335 2.546989 39 H 6.416708 4.489208 4.495015 2.347181 3.911752 40 H 6.950334 2.580453 2.607903 5.832177 4.985671 41 H 8.323675 5.190472 2.589805 4.773586 5.426474 42 H 5.672480 2.964291 5.833108 4.872290 2.128782 43 H 2.451926 6.814751 11.086793 6.079449 6.625065 44 H 7.962200 5.995270 6.594561 4.684083 3.127183 45 H 4.426152 8.702619 12.638262 6.987057 8.062990 46 H 4.902956 7.431403 10.096582 3.924030 6.122433 47 H 6.777028 10.866256 14.498568 8.466327 9.791544 48 H 7.116346 9.898291 12.363012 6.201495 8.288497 6 7 8 9 10 6 N 0.000000 7 N 5.224189 0.000000 8 N 7.048091 2.254053 0.000000 9 N 7.631571 10.970098 13.061351 0.000000 10 C 3.212254 2.970207 4.411962 10.388628 0.000000 11 C 2.487613 4.469408 5.834472 10.062042 1.555698 12 C 3.588256 2.427242 3.601511 10.471501 1.547703 13 C 4.647417 3.295112 4.151266 11.812139 1.531805 14 C 2.990445 5.402197 6.896247 10.074287 2.546321 15 C 1.295866 4.945333 6.474920 8.886215 2.534080 16 C 5.514082 4.082153 4.241539 12.925987 2.561823 17 C 5.450256 3.622430 4.528299 12.174313 2.550987 18 C 1.380529 6.095838 7.849252 6.880677 4.403881 19 C 6.839545 4.972974 4.701630 14.215955 3.854756 20 C 6.787372 4.591266 4.963126 13.524652 3.842112 21 C 6.099293 2.198836 1.322342 12.528781 3.526157 22 C 2.315454 6.489608 7.943099 7.780779 4.758744 23 C 7.361010 5.160111 5.023668 14.460735 4.321015 24 C 2.460085 6.871581 8.787437 5.405741 5.525142 25 C 6.531386 1.322061 1.355390 12.122062 4.072763 26 C 3.739907 8.065569 9.893823 4.848650 6.812955 27 C 2.839899 6.699190 8.796522 4.850144 5.587046 28 C 4.877672 8.957689 10.874825 3.525469 7.918327 29 C 4.224444 7.745496 9.883665 3.525982 6.887638 30 C 5.070196 8.813782 10.869465 2.613754 7.949740 31 C 6.474596 9.973389 12.054901 1.175323 9.280120 32 H 3.328352 4.934796 5.914198 10.957628 2.141103 33 H 3.031166 2.720222 4.205211 9.499462 2.159098 34 H 3.992352 3.302248 3.914652 11.078323 2.200494 35 H 2.747328 5.334831 7.092797 9.280045 2.808806 36 H 4.030205 5.490278 6.787642 11.034651 2.767886 37 H 3.214240 6.408707 7.849194 10.098129 3.494171 38 H 3.796020 2.055630 4.153953 9.750694 1.936669 39 H 5.212172 3.580287 4.911016 11.459296 2.723637 40 H 7.582538 5.776009 5.182399 15.066766 4.715460 41 H 7.523854 5.206746 5.608867 13.923630 4.717702 42 H 6.398249 3.226222 2.154564 13.085176 3.916072 43 H 3.358219 7.319528 8.669757 7.744007 5.769124 44 H 7.265223 2.101871 2.150597 12.370584 4.911076 45 H 4.093222 8.454454 10.124117 5.652281 7.097955 46 H 2.465764 5.938289 8.097386 5.669251 4.803963 47 H 5.842995 9.912791 11.767392 3.501612 8.899455 48 H 4.859512 7.896762 10.098207 3.501969 7.222446 11 12 13 14 15 11 C 0.000000 12 C 2.543489 0.000000 13 C 2.520956 2.530238 0.000000 14 C 1.530742 3.901666 3.061555 0.000000 15 C 1.507393 2.887571 3.860835 2.489342 0.000000 16 C 3.168120 3.064729 1.393496 3.845662 4.493111 17 C 3.546990 3.661565 1.395461 3.582227 4.887810 18 C 3.670671 4.420616 5.879335 4.268768 2.216332 19 C 4.441651 4.372772 2.449508 4.858991 5.828237 20 C 4.721505 4.817027 2.436657 4.642947 6.143697 21 C 4.798031 2.528260 3.430967 6.003432 5.392045 22 C 3.914209 4.501532 6.160187 4.777448 2.434859 23 C 5.056491 5.075026 2.789211 5.164888 6.511790 24 C 4.939010 5.567549 7.018276 5.309590 3.584897 25 C 5.598359 3.473279 4.011120 6.515463 6.179093 26 C 6.159415 6.710776 8.315169 6.569358 4.720769 27 C 5.221665 5.821270 7.023040 5.356564 4.125498 28 C 7.353735 7.850142 9.420059 7.642006 5.971457 29 C 6.585024 7.102315 8.296955 6.623491 5.511312 30 C 7.535542 8.020026 9.411418 7.664597 6.300668 31 C 8.919700 9.358261 10.720238 8.976556 7.721206 32 H 1.095124 2.808720 2.641703 2.159849 2.117426 33 H 2.859084 1.092782 3.454924 4.187081 2.640591 34 H 2.721501 1.089929 2.897760 4.204020 3.029752 35 H 2.159670 4.169095 3.513161 1.090447 2.735117 36 H 2.170105 4.239778 2.692653 1.092366 3.443191 37 H 2.162450 4.697499 4.010976 1.092030 2.723010 38 H 3.226790 2.447866 2.688924 3.763845 3.748440 39 H 3.731921 3.917281 2.133003 3.572608 4.906694 40 H 5.160418 5.044419 3.426021 5.652006 6.478862 41 H 5.602226 5.736711 3.423532 5.338247 6.998067 42 H 4.941626 2.861258 3.750771 6.230457 5.526150 43 H 4.949119 5.359109 7.156624 5.826441 3.494465 44 H 6.458033 4.456338 4.798674 7.242627 7.037190 45 H 6.335712 6.879821 8.581791 6.866539 4.840596 46 H 4.574932 5.214163 6.171715 4.610336 3.723752 47 H 8.291898 8.757484 10.407971 8.612602 6.867238 48 H 7.055912 7.540974 8.548494 6.961652 6.148726 16 17 18 19 20 16 C 0.000000 17 C 2.373092 0.000000 18 C 6.632574 6.767157 0.000000 19 C 1.383834 2.789408 7.989980 0.000000 20 C 2.755847 1.392027 8.106359 2.427812 0.000000 21 C 3.400109 4.187085 6.865364 4.127905 4.806956 22 C 6.649247 7.245680 1.368306 8.004697 8.519577 23 C 2.362503 2.386246 8.616339 1.386725 1.385422 24 C 7.908910 7.745254 1.475106 9.256358 9.116382 25 C 4.533023 4.157203 7.381086 5.130395 4.789899 26 C 9.123360 9.105592 2.508322 10.485137 10.472763 27 C 8.097024 7.515213 2.483862 9.393294 8.887488 28 C 10.318981 10.099483 3.779123 11.672195 11.478089 29 C 9.420281 8.686442 3.763368 10.698266 10.046134 30 C 10.451570 9.912037 4.266947 11.768619 11.284885 31 C 11.805851 11.137950 5.705361 13.107471 12.499475 32 H 2.765671 3.843130 4.315367 3.984538 4.807611 33 H 4.122890 4.471063 3.654483 5.449173 5.722775 34 H 2.942187 4.210832 4.674395 4.230460 5.210827 35 H 4.556693 3.776855 4.067294 5.573854 4.937422 36 H 3.388337 2.955234 5.334092 4.163481 3.801719 37 H 4.578452 4.587364 4.290726 5.535811 5.538828 38 H 3.964672 2.856875 4.914054 5.015540 4.170862 39 H 3.354531 1.083656 6.546503 3.873022 2.148849 40 H 2.153664 3.872018 8.654562 1.082655 3.413033 41 H 3.838869 2.167470 8.869701 3.400132 1.083191 42 H 3.332228 4.693936 7.089936 3.994708 5.205098 43 H 7.564410 8.280555 2.213340 8.911269 9.542805 44 H 5.407557 4.677106 8.122377 5.877340 5.193273 45 H 9.246823 9.497432 2.735734 10.611996 10.839501 46 H 7.328076 6.549964 2.671928 8.579320 7.911111 47 H 11.255151 11.132972 4.655771 12.617353 12.510327 48 H 9.759785 8.770460 4.633490 10.982035 10.095215 21 22 23 24 25 21 C 0.000000 22 C 6.832010 0.000000 23 C 4.757321 8.823907 0.000000 24 C 7.929362 2.537250 9.767577 0.000000 25 C 2.090771 7.697641 5.219980 8.158677 0.000000 26 C 9.009460 3.023671 11.071084 1.401140 9.319619 27 C 8.098391 3.767008 9.712893 1.400674 7.980317 28 C 10.085650 4.405674 12.173482 2.421827 10.193362 29 C 9.278381 4.948565 10.947579 2.421693 8.980663 30 C 10.206476 5.204369 12.117163 2.791987 10.038677 31 C 11.468975 6.618649 13.394479 4.230418 11.157589 32 H 4.770857 4.231473 4.835991 5.697011 5.925461 33 H 3.246746 3.812914 6.102553 4.686109 3.888090 34 H 2.643443 4.437720 5.189305 5.965291 4.134345 35 H 6.320201 4.867178 5.700120 4.857434 6.509390 36 H 5.985718 5.799170 4.306241 6.372042 6.460606 37 H 6.875932 4.680503 5.932053 5.329809 7.535583 38 H 3.771319 5.618141 5.061643 5.617989 3.252512 39 H 4.682824 7.215573 3.372764 7.353369 4.243111 40 H 4.579074 8.521106 2.162816 9.984844 5.827865 41 H 5.644558 9.387526 2.141176 9.781364 5.305611 42 H 1.081179 6.855552 4.881377 8.268238 3.151685 43 H 7.550992 1.079865 9.794121 2.942192 8.482783 44 H 3.134985 8.547570 5.753917 8.771371 1.080450 45 H 9.151729 2.727806 11.316323 2.161710 9.683644 46 H 7.456392 4.030223 8.801694 2.146149 7.223184 47 H 10.958391 5.069978 13.168325 3.406345 11.127917 48 H 9.610151 5.890886 11.099510 3.406472 9.088032 26 27 28 29 30 26 C 0.000000 27 C 2.416203 0.000000 28 C 1.385812 2.791104 0.000000 29 C 2.790261 1.386877 2.427760 0.000000 30 C 2.407522 2.408020 1.399989 1.398943 0.000000 31 C 3.722100 3.723227 2.455826 2.455828 1.438431 32 H 6.806856 6.149655 8.076307 7.528716 8.390835 33 H 5.783761 4.967343 6.883023 6.210802 7.065799 34 H 6.994166 6.434650 8.226586 7.755472 8.561200 35 H 6.180286 4.651093 7.119136 5.834468 6.970158 36 H 7.650654 6.340276 8.706404 7.575261 8.672705 37 H 6.464619 5.526828 7.556442 6.767611 7.687606 38 H 6.954591 5.263461 7.816626 6.352387 7.553897 39 H 8.743635 6.944242 9.629553 8.023511 9.309084 40 H 11.155437 10.228528 12.390907 11.560359 12.575623 41 H 11.162337 9.422049 12.093979 10.501700 11.793173 42 H 9.278955 8.598343 10.434927 9.833226 10.685883 43 H 2.916991 4.305032 4.248327 5.303519 5.278773 44 H 9.938659 8.449361 10.711448 9.340678 10.437095 45 H 1.084574 3.403675 2.134174 3.874711 3.386249 46 H 3.393904 1.083588 3.874606 2.149182 3.394935 47 H 2.149520 3.875186 1.084118 3.408319 2.156266 48 H 3.874446 2.150729 3.408213 1.084214 2.154822 31 32 33 34 35 31 C 0.000000 32 H 9.800325 0.000000 33 H 8.391706 3.331660 0.000000 34 H 9.940267 2.564510 1.782792 0.000000 35 H 8.218806 3.061708 4.263100 4.697203 0.000000 36 H 9.956944 2.504139 4.745584 4.524007 1.777709 37 H 9.000123 2.488974 4.907765 4.832386 1.774800 38 H 8.734434 4.038591 2.563262 3.505394 3.447051 39 H 10.466264 4.296396 4.512997 4.670662 3.443516 40 H 13.940985 4.520385 6.127616 4.696863 6.460788 41 H 12.943653 5.781403 6.577658 6.218494 5.488238 42 H 11.995185 4.679087 3.638123 2.535594 6.706019 43 H 6.621432 5.167923 4.627975 5.199408 5.929799 44 H 11.467772 6.865607 4.777464 5.186092 7.123657 45 H 4.587844 6.828761 5.987113 6.996949 6.638607 46 H 4.602104 5.587131 4.466374 5.936342 3.805933 47 H 2.673662 8.952889 7.776942 9.066063 8.135454 48 H 2.673175 8.064132 6.698224 8.296875 6.060605 36 37 38 39 40 36 H 0.000000 37 H 1.774224 0.000000 38 H 3.960089 4.799079 0.000000 39 H 3.086436 4.627037 2.395612 0.000000 40 H 4.984812 6.206388 5.990813 4.955611 0.000000 41 H 4.456811 6.227113 4.730927 2.502851 4.297049 42 H 6.207143 6.992352 4.582146 5.346980 4.208629 43 H 6.843878 5.658126 6.596023 8.270420 9.361432 44 H 7.146906 8.296639 3.770065 4.605040 6.603341 45 H 7.953872 6.668483 7.474113 9.247651 11.194438 46 H 5.519585 4.931692 4.344933 5.922368 9.466136 47 H 9.688648 8.464494 8.850088 10.689175 13.298976 48 H 7.827786 7.188057 6.446411 8.002269 11.900702 41 42 43 44 45 41 H 0.000000 42 H 6.128745 0.000000 43 H 10.429661 7.506073 0.000000 44 H 5.509686 4.167952 9.335933 0.000000 45 H 11.600714 9.299493 2.266894 10.381848 0.000000 46 H 8.399890 8.023075 4.773970 7.661101 4.294658 47 H 13.147256 11.261089 4.704732 11.656199 2.461983 48 H 10.446146 10.255276 6.323617 9.333870 4.958862 46 47 48 46 H 0.000000 47 H 4.958707 0.000000 48 H 2.485778 4.300620 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2892934 0.0617381 0.0598292 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3107.4376624064 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : TetraHydroFuran, Eps= 7.425700 Eps(inf)= 1.974025 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-44069.chk" B after Tr= 0.000428 0.000145 -0.000221 Rot= 1.000000 -0.000005 -0.000012 -0.000010 Ang= -0.00 deg. ExpMin= 1.17D-01 ExpMax= 2.19D+04 ExpMxC= 3.30D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 1009 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 1009 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= 41359107. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 1508. Iteration 1 A*A^-1 deviation from orthogonality is 2.54D-15 for 2527 2090. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 1508. Iteration 1 A^-1*A deviation from orthogonality is 2.12D-15 for 820 242. Error on total polarization charges = 0.00946 SCF Done: E(RM062X) = -1794.87932471 A.U. after 10 cycles NFock= 10 Conv=0.84D-08 -V/T= 2.0070 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000038684 0.000000827 0.000002647 2 9 0.000002006 -0.000003013 -0.000000144 3 9 0.000002779 0.000001667 0.000001044 4 8 0.000003869 -0.000002148 0.000004846 5 7 0.000005707 0.000001335 0.000009523 6 7 0.000003369 0.000006445 -0.000011970 7 7 0.000000093 -0.000000884 0.000001051 8 7 0.000001003 -0.000003984 0.000006059 9 7 -0.035992064 -0.010338273 0.016834633 10 6 0.000001048 0.000003554 -0.000004900 11 6 -0.000001284 -0.000002157 -0.000003963 12 6 -0.000001339 -0.000001747 -0.000001117 13 6 -0.000002404 0.000004310 0.000004825 14 6 0.000006200 -0.000002792 -0.000001654 15 6 0.000019467 0.000001654 -0.000019013 16 6 -0.000001751 0.000001743 -0.000000019 17 6 0.000000810 -0.000003084 -0.000001471 18 6 0.000013512 0.000001705 -0.000043707 19 6 0.000000841 -0.000000353 0.000000348 20 6 0.000000624 0.000002461 0.000000237 21 6 -0.000004797 -0.000002757 0.000002172 22 6 -0.000011929 -0.000002946 0.000027367 23 6 -0.000002669 0.000000325 -0.000000210 24 6 -0.000100215 -0.000023443 0.000046861 25 6 0.000000310 -0.000000672 0.000004117 26 6 0.000168514 0.000018105 -0.000007581 27 6 0.000101814 0.000057630 -0.000114564 28 6 -0.000012377 -0.000137676 0.000418183 29 6 -0.000373763 0.000029425 -0.000246109 30 6 0.000899880 0.000257885 -0.000414840 31 6 0.035218614 0.010121159 -0.016474601 32 1 -0.000004567 0.000001619 -0.000004862 33 1 0.000000162 0.000001750 -0.000000324 34 1 0.000001994 -0.000003058 0.000002000 35 1 -0.000001734 0.000002917 -0.000003376 36 1 0.000000623 0.000001396 0.000000021 37 1 0.000001149 0.000001002 -0.000004579 38 1 -0.000003893 0.000002307 -0.000000701 39 1 -0.000000960 0.000003179 0.000000412 40 1 0.000000347 -0.000001406 -0.000000190 41 1 -0.000000306 0.000003176 0.000000755 42 1 0.000000705 -0.000002152 0.000003881 43 1 0.000001676 -0.000003567 0.000003334 44 1 -0.000000400 0.000000926 0.000005796 45 1 0.000019646 0.000002232 -0.000013108 46 1 0.000013117 0.000005974 -0.000010867 47 1 -0.000009531 -0.000000846 -0.000006764 48 1 -0.000002576 0.000000249 0.000010520 ------------------------------------------------------------------- Cartesian Forces: Max 0.035992064 RMS 0.004788175 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.041058012 RMS 0.002547143 Search for a local minimum. Step number 261 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 63 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Use linear search instead of GDIIS. Skip linear search -- no minimum in search direction. Steepest descent instead of Quadratic search. Steepest descent step scaled to max of 0.05000. Iteration 1 RMS(Cart)= 0.00313855 RMS(Int)= 0.00000014 Iteration 2 RMS(Cart)= 0.00000028 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29783 0.00002 0.00000 0.00002 0.00002 3.29785 R2 3.24216 -0.00004 0.00000 -0.00005 -0.00005 3.24212 R3 2.55464 0.00000 0.00000 0.00000 0.00000 2.55464 R4 2.53214 -0.00000 0.00000 -0.00000 -0.00000 2.53213 R5 2.65869 -0.00000 0.00000 -0.00000 -0.00000 2.65869 R6 1.83934 0.00000 0.00000 0.00000 0.00000 1.83934 R7 2.54914 0.00000 0.00000 0.00000 0.00000 2.54914 R8 2.74125 -0.00000 0.00000 -0.00001 -0.00001 2.74124 R9 2.53557 0.00000 0.00000 0.00000 0.00000 2.53557 R10 2.44883 -0.00002 0.00000 -0.00003 -0.00003 2.44880 R11 2.60882 -0.00002 0.00000 -0.00002 -0.00002 2.60880 R12 2.49833 -0.00000 0.00000 -0.00000 -0.00000 2.49833 R13 2.49886 -0.00000 0.00000 -0.00000 -0.00000 2.49886 R14 2.56132 0.00000 0.00000 0.00000 0.00000 2.56132 R15 2.22104 -0.04106 0.00000 -0.05000 -0.05000 2.17104 R16 2.93984 -0.00000 0.00000 -0.00000 -0.00000 2.93984 R17 2.92473 0.00000 0.00000 0.00000 0.00000 2.92473 R18 2.89469 -0.00000 0.00000 -0.00000 -0.00000 2.89469 R19 2.89268 0.00000 0.00000 0.00000 0.00000 2.89268 R20 2.84856 -0.00000 0.00000 -0.00001 -0.00001 2.84855 R21 2.06948 -0.00000 0.00000 -0.00000 -0.00000 2.06948 R22 2.06506 0.00000 0.00000 0.00000 0.00000 2.06506 R23 2.05967 0.00000 0.00000 0.00000 0.00000 2.05967 R24 2.63333 -0.00000 0.00000 -0.00000 -0.00000 2.63333 R25 2.63704 0.00000 0.00000 0.00000 0.00000 2.63704 R26 2.06065 0.00000 0.00000 0.00000 0.00000 2.06065 R27 2.06427 -0.00000 0.00000 -0.00000 -0.00000 2.06427 R28 2.06364 -0.00000 0.00000 -0.00000 -0.00000 2.06364 R29 2.61507 -0.00000 0.00000 -0.00000 -0.00000 2.61507 R30 2.63055 -0.00000 0.00000 -0.00000 -0.00000 2.63055 R31 2.04781 -0.00000 0.00000 -0.00000 -0.00000 2.04781 R32 2.58572 0.00001 0.00000 0.00002 0.00002 2.58574 R33 2.78755 -0.00008 0.00000 -0.00010 -0.00010 2.78745 R34 2.62053 0.00000 0.00000 0.00000 0.00000 2.62053 R35 2.04592 -0.00000 0.00000 -0.00000 -0.00000 2.04592 R36 2.61807 0.00000 0.00000 0.00000 0.00000 2.61807 R37 2.04693 -0.00000 0.00000 -0.00000 -0.00000 2.04693 R38 2.04313 0.00000 0.00000 0.00000 0.00000 2.04313 R39 2.04065 0.00000 0.00000 0.00001 0.00001 2.04066 R40 2.64777 0.00013 0.00000 0.00015 0.00015 2.64792 R41 2.64689 0.00012 0.00000 0.00015 0.00015 2.64704 R42 2.04175 -0.00000 0.00000 -0.00000 -0.00000 2.04175 R43 2.61881 -0.00016 0.00000 -0.00019 -0.00019 2.61862 R44 2.04955 -0.00001 0.00000 -0.00002 -0.00002 2.04953 R45 2.62082 -0.00015 0.00000 -0.00019 -0.00019 2.62063 R46 2.04768 -0.00001 0.00000 -0.00001 -0.00001 2.04768 R47 2.64560 0.00030 0.00000 0.00037 0.00037 2.64596 R48 2.04869 -0.00001 0.00000 -0.00001 -0.00001 2.04867 R49 2.64362 0.00031 0.00000 0.00038 0.00038 2.64400 R50 2.04887 -0.00001 0.00000 -0.00001 -0.00001 2.04885 R51 2.71824 -0.00088 0.00000 -0.00107 -0.00107 2.71717 A1 1.56069 0.00000 0.00000 0.00001 0.00001 1.56070 A2 1.87635 -0.00000 0.00000 -0.00000 -0.00000 1.87635 A3 2.09758 -0.00000 0.00000 -0.00000 -0.00000 2.09758 A4 1.91305 0.00000 0.00000 0.00000 0.00000 1.91305 A5 2.26401 0.00000 0.00000 0.00000 0.00000 2.26401 A6 1.95075 -0.00002 0.00000 -0.00003 -0.00003 1.95073 A7 1.79294 -0.00000 0.00000 -0.00000 -0.00000 1.79294 A8 1.79177 0.00000 0.00000 0.00000 0.00000 1.79177 A9 1.87145 -0.00000 0.00000 -0.00000 -0.00000 1.87145 A10 1.90141 -0.00000 0.00000 -0.00000 -0.00000 1.90141 A11 1.92965 0.00000 0.00000 0.00000 0.00000 1.92966 A12 1.92136 0.00000 0.00000 0.00000 0.00000 1.92136 A13 1.91061 -0.00000 0.00000 -0.00000 -0.00000 1.91061 A14 1.92854 -0.00000 0.00000 -0.00000 -0.00000 1.92854 A15 1.94037 0.00000 0.00000 0.00000 0.00000 1.94037 A16 1.94838 -0.00000 0.00000 -0.00000 -0.00000 1.94838 A17 1.85788 0.00000 0.00000 0.00000 0.00000 1.85789 A18 1.92056 -0.00000 0.00000 -0.00000 -0.00000 1.92056 A19 1.91219 -0.00000 0.00000 -0.00000 -0.00000 1.91219 A20 1.88232 0.00000 0.00000 0.00000 0.00000 1.88232 A21 1.92777 -0.00000 0.00000 -0.00000 -0.00000 1.92777 A22 1.89949 -0.00000 0.00000 -0.00000 -0.00000 1.89948 A23 1.87788 0.00000 0.00000 0.00000 0.00000 1.87788 A24 1.89332 0.00000 0.00000 0.00000 0.00000 1.89332 A25 1.95317 0.00000 0.00000 0.00000 0.00000 1.95317 A26 1.91161 -0.00000 0.00000 -0.00000 -0.00000 1.91161 A27 2.13273 -0.00000 0.00000 -0.00000 -0.00000 2.13272 A28 2.11511 0.00000 0.00000 0.00000 0.00000 2.11511 A29 2.03535 0.00000 0.00000 0.00000 0.00000 2.03535 A30 1.91672 0.00000 0.00000 0.00000 0.00000 1.91672 A31 1.92914 -0.00000 0.00000 -0.00000 -0.00000 1.92914 A32 1.91892 0.00000 0.00000 0.00000 0.00000 1.91892 A33 1.90343 0.00000 0.00000 0.00000 0.00000 1.90343 A34 1.89928 -0.00000 0.00000 -0.00000 -0.00000 1.89928 A35 1.89592 0.00000 0.00000 0.00000 0.00000 1.89592 A36 1.98866 0.00001 0.00000 0.00001 0.00001 1.98867 A37 2.11414 0.00000 0.00000 0.00000 0.00000 2.11414 A38 2.18038 -0.00001 0.00000 -0.00001 -0.00001 2.18037 A39 2.07458 -0.00000 0.00000 -0.00000 -0.00000 2.07458 A40 2.04855 0.00000 0.00000 0.00000 0.00000 2.04855 A41 2.16002 -0.00000 0.00000 -0.00000 -0.00000 2.16002 A42 2.12733 -0.00000 0.00000 -0.00000 -0.00000 2.12733 A43 2.06257 0.00000 0.00000 0.00000 0.00000 2.06257 A44 2.09326 0.00000 0.00000 0.00000 0.00000 2.09326 A45 2.00321 0.00003 0.00000 0.00004 0.00004 2.00325 A46 2.07572 -0.00002 0.00000 -0.00003 -0.00003 2.07570 A47 2.20423 -0.00001 0.00000 -0.00001 -0.00001 2.20421 A48 2.04233 -0.00000 0.00000 -0.00000 -0.00000 2.04233 A49 2.11491 0.00000 0.00000 0.00000 0.00000 2.11491 A50 2.12595 0.00000 0.00000 0.00000 0.00000 2.12595 A51 2.06721 -0.00000 0.00000 -0.00000 -0.00000 2.06721 A52 2.12494 -0.00000 0.00000 -0.00000 -0.00000 2.12494 A53 2.09104 0.00000 0.00000 0.00000 0.00000 2.09104 A54 1.92546 -0.00000 0.00000 -0.00000 -0.00000 1.92546 A55 2.13947 0.00000 0.00000 0.00000 0.00000 2.13947 A56 2.21823 0.00000 0.00000 0.00000 0.00000 2.21823 A57 1.92143 -0.00002 0.00000 -0.00002 -0.00002 1.92141 A58 2.10991 0.00001 0.00000 0.00001 0.00001 2.10992 A59 2.25180 0.00001 0.00000 0.00002 0.00002 2.25182 A60 2.06681 -0.00000 0.00000 -0.00000 -0.00000 2.06681 A61 2.08225 -0.00000 0.00000 -0.00000 -0.00000 2.08225 A62 2.13413 0.00000 0.00000 0.00000 0.00000 2.13413 A63 2.11851 -0.00004 0.00000 -0.00004 -0.00004 2.11847 A64 2.08481 -0.00006 0.00000 -0.00007 -0.00007 2.08474 A65 2.07987 0.00009 0.00000 0.00011 0.00011 2.07998 A66 2.00136 0.00000 0.00000 0.00000 0.00000 2.00136 A67 2.12466 -0.00000 0.00000 -0.00000 -0.00000 2.12466 A68 2.15715 0.00000 0.00000 0.00000 0.00000 2.15715 A69 2.10629 0.00001 0.00000 0.00001 0.00001 2.10630 A70 2.09967 0.00001 0.00000 0.00002 0.00002 2.09968 A71 2.07716 -0.00002 0.00000 -0.00003 -0.00003 2.07713 A72 2.10534 0.00001 0.00000 0.00001 0.00001 2.10536 A73 2.07629 0.00001 0.00000 0.00001 0.00001 2.07630 A74 2.10155 -0.00002 0.00000 -0.00003 -0.00003 2.10152 A75 2.08715 -0.00009 0.00000 -0.00011 -0.00011 2.08704 A76 2.10297 0.00004 0.00000 0.00005 0.00005 2.10303 A77 2.09305 0.00005 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0.02105 D103 0.00797 0.00000 0.00000 0.00000 0.00000 0.00798 D104 -3.12066 0.00000 0.00000 0.00000 0.00000 -3.12066 D105 3.13511 -0.00000 0.00000 -0.00000 -0.00000 3.13511 D106 -0.00378 -0.00000 0.00000 -0.00000 -0.00000 -0.00378 D107 -0.00637 -0.00000 0.00000 -0.00000 -0.00000 -0.00638 D108 3.13792 -0.00000 0.00000 -0.00000 -0.00000 3.13792 D109 -0.00426 0.00000 0.00000 0.00000 0.00000 -0.00426 D110 -3.13942 0.00000 0.00000 0.00000 0.00000 -3.13942 D111 3.12454 -0.00000 0.00000 -0.00000 -0.00000 3.12454 D112 -0.01062 -0.00000 0.00000 -0.00000 -0.00000 -0.01062 D113 0.00110 0.00000 0.00000 0.00000 0.00000 0.00110 D114 -3.13890 0.00000 0.00000 0.00000 0.00000 -3.13890 D115 3.13995 0.00000 0.00000 0.00000 0.00000 3.13995 D116 -0.00005 0.00000 0.00000 0.00000 0.00000 -0.00005 D117 -0.00112 -0.00000 0.00000 -0.00000 -0.00000 -0.00112 D118 -3.13965 -0.00000 0.00000 -0.00000 -0.00000 -3.13965 D119 3.13407 -0.00000 0.00000 -0.00000 -0.00000 3.13407 D120 -0.00445 -0.00000 0.00000 -0.00000 -0.00000 -0.00445 D121 0.00269 0.00000 0.00000 0.00000 0.00000 0.00269 D122 3.14122 0.00000 0.00000 0.00000 0.00000 3.14122 D123 -3.14047 -0.00000 0.00000 -0.00000 -0.00000 -3.14047 D124 -0.00195 0.00000 0.00000 0.00000 0.00000 -0.00195 Item Value Threshold Converged? Maximum Force 0.041058 0.000002 NO RMS Force 0.002547 0.000001 NO Maximum Displacement 0.044419 0.000006 NO RMS Displacement 0.003139 0.000004 NO Predicted change in Energy=-1.964898D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.754692 -1.552846 2.612438 2 9 0 -3.554489 -0.920839 1.741764 3 9 0 -6.939633 -0.985321 -1.487871 4 8 0 -0.783921 0.305527 -1.223972 5 7 0 -2.200359 2.003648 0.785131 6 7 0 1.568586 -1.038908 0.238897 7 7 0 -1.991573 2.742684 -0.323876 8 7 0 -3.825713 3.466240 0.768441 9 7 0 8.685884 0.780582 -1.727176 10 6 0 -1.506072 -0.180367 -0.118611 11 6 0 -0.867600 -1.539672 0.287391 12 6 0 -1.384859 0.832531 1.045317 13 6 0 -2.976279 -0.397463 -0.489804 14 6 0 -0.780663 -2.489308 -0.910025 15 6 0 0.497730 -1.352013 0.898034 16 6 0 -3.934315 -0.762229 0.454094 17 6 0 -3.421009 -0.239078 -1.802983 18 6 0 2.667530 -0.933573 1.067783 19 6 0 -5.270024 -0.965792 0.155034 20 6 0 -4.753062 -0.434443 -2.156826 21 6 0 -3.302972 2.437711 1.414548 22 6 0 2.413321 -1.174457 2.390522 23 6 0 -5.652803 -0.794491 -1.166761 24 6 0 3.972216 -0.574435 0.480751 25 6 0 -2.989987 3.608596 -0.289094 26 6 0 5.155661 -0.658377 1.226292 27 6 0 4.032616 -0.139917 -0.849530 28 6 0 6.372436 -0.308236 0.663213 29 6 0 5.245118 0.211220 -1.423722 30 6 0 6.418559 0.128896 -0.666186 31 6 0 7.678818 0.491147 -1.256077 32 1 0 -1.520735 -1.972898 1.052260 33 1 0 -0.339968 1.141594 1.128118 34 1 0 -1.714527 0.405253 1.992260 35 1 0 -0.119585 -2.068590 -1.668343 36 1 0 -1.769515 -2.646912 -1.346596 37 1 0 -0.382029 -3.454823 -0.591591 38 1 0 -1.022180 1.242012 -1.340648 39 1 0 -2.695344 0.036035 -2.559311 40 1 0 -5.980177 -1.244541 0.923229 41 1 0 -5.095557 -0.312490 -3.177182 42 1 0 -3.671256 1.983381 2.323887 43 1 0 3.092037 -1.143623 3.229872 44 1 0 -3.111642 4.366531 -1.049428 45 1 0 5.132626 -1.010967 2.251686 46 1 0 3.115809 -0.079576 -1.423968 47 1 0 7.286465 -0.376261 1.242196 48 1 0 5.289344 0.549671 -2.452800 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.441458 0.000000 3 F 8.737120 4.679092 0.000000 4 O 4.531989 4.239766 6.295135 0.000000 5 N 4.971924 3.361761 6.046585 2.987709 0.000000 6 N 2.561299 5.340267 8.681842 3.079250 4.874471 7 N 5.883493 4.486756 6.303666 2.865019 1.348949 8 N 7.040714 4.501931 5.882503 4.817916 2.186602 9 N 9.337074 12.835697 15.726807 9.495056 11.239122 10 C 3.801761 2.864491 5.660954 1.406918 2.463475 11 C 2.835110 3.117295 6.350468 2.386625 3.818260 12 C 3.567011 2.875176 6.370019 2.405937 1.450604 13 C 4.987882 2.363925 4.129151 2.416533 2.827162 14 C 3.955000 4.145623 6.366223 2.812415 5.007568 15 C 1.745149 4.161523 7.819295 2.982110 4.307307 16 C 5.222098 1.351857 3.585099 3.725720 3.281198 17 C 6.217589 3.612180 3.610663 2.754285 3.635676 18 C 2.535430 6.258429 9.941410 4.324352 5.692408 19 C 6.533045 2.337262 2.342458 4.862410 4.317110 20 C 7.371029 4.107574 2.352033 4.143894 4.595181 21 C 5.815851 3.383813 5.776373 4.225354 1.341764 22 C 1.715655 6.008324 10.126966 5.047501 5.827836 23 C 7.477530 3.588649 1.339947 4.991926 4.853745 24 C 3.981687 7.639465 11.095618 5.128474 6.696256 25 C 7.005855 4.995881 6.175828 4.080562 2.086464 26 C 4.700000 8.729336 12.400392 6.497041 7.835307 27 C 4.972563 8.055359 11.023268 4.851562 6.790947 28 C 6.075161 10.004119 13.501733 7.426414 8.879893 29 C 6.290186 9.419922 12.243528 6.033084 7.970380 30 C 6.756998 10.313188 13.429740 7.226205 8.939058 31 C 8.190656 11.711872 14.694652 8.464835 10.200605 32 H 2.790729 2.391318 6.065643 3.303839 4.043039 33 H 3.265194 3.868247 7.410988 2.535434 2.078902 34 H 3.211824 2.281826 6.430144 3.349645 2.061082 35 H 4.399482 4.974408 6.907901 2.505043 5.189632 36 H 4.821053 3.962755 5.432399 3.115017 5.133965 37 H 3.895569 4.682961 7.064271 3.834274 5.915792 38 H 5.157072 4.537816 6.324471 0.973337 2.546985 39 H 6.416719 4.489208 4.495013 2.347189 3.911752 40 H 6.950320 2.580455 2.607902 5.832175 4.985662 41 H 8.323677 5.190473 2.589805 4.773592 5.426471 42 H 5.672493 2.964287 5.833094 4.872289 2.128783 43 H 2.451911 6.814720 11.086774 6.079458 6.625068 44 H 7.962213 5.995261 6.594549 4.684069 3.127181 45 H 4.426068 8.702535 12.638211 6.987051 8.062962 46 H 4.902854 7.431182 10.096354 3.923798 6.122221 47 H 6.776870 10.866113 14.498485 8.466283 9.791461 48 H 7.116198 9.897987 12.362652 6.201142 8.288178 6 7 8 9 10 6 N 0.000000 7 N 5.224164 0.000000 8 N 7.048066 2.254053 0.000000 9 N 7.604730 10.946561 13.037673 0.000000 10 C 3.212231 2.970198 4.411954 10.362764 0.000000 11 C 2.487592 4.469400 5.834466 10.035492 1.555697 12 C 3.588236 2.427237 3.601507 10.445539 1.547703 13 C 4.647392 3.295103 4.151255 11.786642 1.531804 14 C 2.990426 5.402186 6.896240 10.048653 2.546323 15 C 1.295851 4.945325 6.474914 8.859207 2.534077 16 C 5.514053 4.082144 4.241528 12.899908 2.561819 17 C 5.450235 3.622423 4.528287 12.149992 2.550988 18 C 1.380516 6.095804 7.849214 6.853518 4.403840 19 C 6.839515 4.972966 4.701618 14.190134 3.854751 20 C 6.787349 4.591260 4.963113 13.500599 3.842111 21 C 6.099272 2.198839 1.322340 12.503966 3.526154 22 C 2.315478 6.489610 7.943094 7.753881 4.758740 23 C 7.360983 5.160104 5.023654 14.435819 4.321012 24 C 2.460013 6.871498 8.787349 5.378632 5.525049 25 C 6.531360 1.322060 1.355391 12.099244 4.072752 26 C 3.739901 8.065556 9.893794 4.822453 6.812925 27 C 2.839772 6.698997 8.796336 4.823949 5.586855 28 C 4.877592 8.957629 10.874741 3.500218 7.918238 29 C 4.224217 7.745171 9.883354 3.500733 6.887323 30 C 5.070027 8.813591 10.869274 2.586727 7.949544 31 C 6.473867 9.972707 12.054214 1.148864 9.279384 32 H 3.328333 4.934790 5.914195 10.930782 2.141103 33 H 3.031152 2.720216 4.205207 9.473597 2.159100 34 H 3.992332 3.302245 3.914649 11.051860 2.200496 35 H 2.747313 5.334819 7.092788 9.255135 2.808807 36 H 4.030184 5.490266 6.787633 11.009447 2.767886 37 H 3.214227 6.408697 7.849188 10.072500 3.494173 38 H 3.796002 2.055618 4.153942 9.726707 1.936669 39 H 5.212156 3.580282 4.911006 11.435871 2.723640 40 H 7.582508 5.776002 5.182387 15.040582 4.715455 41 H 7.523834 5.206742 5.608854 13.900555 4.717702 42 H 6.398231 3.226225 2.154563 13.059738 3.916073 43 H 3.358244 7.319536 8.669760 7.717902 5.769126 44 H 7.265197 2.101870 2.150597 12.349089 4.911065 45 H 4.093224 8.454444 10.124091 5.627312 7.097923 46 H 2.465631 5.938073 8.097172 5.644249 4.803738 47 H 5.842931 9.912739 11.767317 3.480493 8.899375 48 H 4.859305 7.896415 10.097872 3.480853 7.222123 11 12 13 14 15 11 C 0.000000 12 C 2.543493 0.000000 13 C 2.520952 2.530237 0.000000 14 C 1.530742 3.901670 3.061557 0.000000 15 C 1.507390 2.887571 3.860829 2.489338 0.000000 16 C 3.168115 3.064723 1.393496 3.845666 4.493100 17 C 3.546986 3.661566 1.395461 3.582226 4.887805 18 C 3.670628 4.420575 5.879292 4.268731 2.216289 19 C 4.441644 4.372765 2.449506 4.858994 5.828225 20 C 4.721498 4.817026 2.436655 4.642945 6.143690 21 C 4.798030 2.528259 3.430961 6.003432 5.392044 22 C 3.914202 4.501527 6.160177 4.777444 2.434858 23 C 5.056483 5.075021 2.789209 5.164888 6.511779 24 C 4.938915 5.567453 7.018182 5.309505 3.584801 25 C 5.598350 3.473274 4.011107 6.515451 6.179085 26 C 6.159374 6.710735 8.315137 6.569330 4.720721 27 C 5.221496 5.821094 7.022844 5.356393 4.125358 28 C 7.353625 7.850031 9.419973 7.641922 5.971330 29 C 6.584743 7.102026 8.296629 6.623199 5.511074 30 C 7.535352 8.019830 9.411224 7.664413 6.300483 31 C 8.918956 9.357521 10.719510 8.975838 7.720457 32 H 1.095123 2.808726 2.641697 2.159849 2.117424 33 H 2.859091 1.092782 3.454924 4.187085 2.640597 34 H 2.721507 1.089930 2.897760 4.204027 3.029752 35 H 2.159670 4.169097 3.513164 1.090447 2.735114 36 H 2.170103 4.239780 2.692656 1.092365 3.443185 37 H 2.162451 4.697504 4.010978 1.092030 2.723007 38 H 3.226789 2.447864 2.688925 3.763843 3.748438 39 H 3.731918 3.917285 2.133004 3.572605 4.906693 40 H 5.160411 5.044411 3.426019 5.652010 6.478848 41 H 5.602219 5.736711 3.423530 5.338244 6.998060 42 H 4.941630 2.861260 3.750769 6.230463 5.526152 43 H 4.949118 5.359110 7.156620 5.826441 3.494471 44 H 6.458022 4.456332 4.798661 7.242612 7.037182 45 H 6.335668 6.879783 8.581753 6.866505 4.840552 46 H 4.574732 5.213955 6.171487 4.610144 3.723590 47 H 8.291800 8.757385 10.407890 8.612524 6.867129 48 H 7.055632 7.540677 8.548154 6.961359 6.148500 16 17 18 19 20 16 C 0.000000 17 C 2.373092 0.000000 18 C 6.632520 6.767121 0.000000 19 C 1.383833 2.789408 7.989926 0.000000 20 C 2.755847 1.392027 8.106320 2.427813 0.000000 21 C 3.400100 4.187080 6.865326 4.127893 4.806947 22 C 6.649223 7.245676 1.368315 8.004670 8.519568 23 C 2.362502 2.386245 8.616291 1.386725 1.385422 24 C 7.908805 7.745171 1.475056 9.256254 9.116298 25 C 4.533012 4.157191 7.381051 5.130384 4.789887 26 C 9.123307 9.105580 2.508317 10.485085 10.472747 27 C 8.096832 7.515014 2.483836 9.393100 8.887289 28 C 10.318864 10.099430 3.779028 11.672083 11.478034 29 C 9.419967 8.686101 3.763258 10.697945 10.045791 30 C 10.451369 9.911852 4.266815 11.768420 11.284701 31 C 11.805104 11.137257 5.704661 13.106732 12.498789 32 H 2.765663 3.843122 4.315322 3.984526 4.807600 33 H 4.122884 4.471065 3.654450 5.449167 5.722774 34 H 2.942181 4.210833 4.674348 4.230452 5.210826 35 H 4.556697 3.776856 4.067267 5.573858 4.937425 36 H 3.388344 2.955231 5.334053 4.163487 3.801717 37 H 4.578456 4.587362 4.290692 5.535813 5.538825 38 H 3.964670 2.856879 4.914028 5.015539 4.170867 39 H 3.354532 1.083656 6.546478 3.873023 2.148848 40 H 2.153663 3.872019 8.654504 1.082655 3.413034 41 H 3.838869 2.167469 8.869667 3.400133 1.083191 42 H 3.332222 4.693933 7.089896 3.994697 5.205091 43 H 7.564392 8.280556 2.213359 8.911247 9.542800 44 H 5.407546 4.677092 8.122347 5.877330 5.193260 45 H 9.246763 9.497411 2.735747 10.611933 10.839473 46 H 7.327849 6.549739 2.671908 8.579092 7.910888 47 H 11.255042 11.132921 4.655704 12.617245 12.510274 48 H 9.759456 8.770099 4.633403 10.981697 10.094850 21 22 23 24 25 21 C 0.000000 22 C 6.832004 0.000000 23 C 4.757310 8.823887 0.000000 24 C 7.929272 2.537204 9.767482 0.000000 25 C 2.090772 7.697641 5.219968 8.158596 0.000000 26 C 9.009421 3.023607 11.071049 1.401221 9.319605 27 C 8.098214 3.767005 9.712695 1.400751 7.980125 28 C 10.085547 4.405512 12.173399 2.421821 10.193304 29 C 9.278086 4.948498 10.947244 2.421684 8.980339 30 C 10.206284 5.204241 12.116971 2.791906 10.038488 31 C 11.468263 6.617959 13.393766 4.229768 11.156924 32 H 4.770859 4.231459 4.835978 5.696914 5.925455 33 H 3.246745 3.812919 6.102550 4.686018 3.888084 34 H 2.643444 4.437704 5.189299 5.965189 4.134342 35 H 6.320199 4.867183 5.700124 4.857359 6.509376 36 H 5.985716 5.799163 4.306243 6.371956 6.460592 37 H 6.875934 4.680497 5.932052 5.329728 7.535572 38 H 3.771314 5.618150 5.061645 5.617915 3.252499 39 H 4.682821 7.215580 3.372764 7.353299 4.243100 40 H 4.579062 8.521072 2.162817 9.984736 5.827856 41 H 5.644551 9.387521 2.141177 9.781288 5.305600 42 H 1.081179 6.855542 4.881366 8.268146 3.151686 43 H 7.550993 1.079868 9.794106 2.942168 8.482790 44 H 3.134985 8.547573 5.753905 8.771296 1.080450 45 H 9.151693 2.727751 11.316277 2.161786 9.683634 46 H 7.456182 4.030210 8.801467 2.146223 7.222970 47 H 10.958299 5.069842 13.168244 3.406365 11.127866 48 H 9.609837 5.890831 11.099155 3.406488 9.087682 26 27 28 29 30 26 C 0.000000 27 C 2.416417 0.000000 28 C 1.385712 2.791323 0.000000 29 C 2.790480 1.386778 2.428164 0.000000 30 C 2.407527 2.408028 1.400184 1.399143 0.000000 31 C 3.721543 3.722675 2.455468 2.455476 1.437863 32 H 6.806799 6.149499 8.076176 7.528454 8.390648 33 H 5.783725 4.967177 6.882915 6.210529 7.065605 34 H 6.994104 6.434488 8.226445 7.755207 8.561004 35 H 6.180278 4.650914 7.119083 5.834158 6.969977 36 H 7.650627 6.340096 8.706326 7.574955 8.672521 37 H 6.464583 5.526683 7.556345 6.767355 7.687432 38 H 6.954594 5.263258 7.816590 6.352044 7.553709 39 H 8.743642 6.944044 9.629529 8.023165 9.308908 40 H 11.155372 10.228338 12.390776 11.560046 12.575421 41 H 11.162334 9.421851 12.093946 10.501354 11.792997 42 H 9.278904 8.598175 10.434803 9.832947 10.685692 43 H 2.916906 4.305072 4.248132 5.303517 5.278667 44 H 9.938657 8.449168 10.711411 9.340350 10.436913 45 H 1.084566 3.403864 2.134059 3.874922 3.386280 46 H 3.394096 1.083584 3.874821 2.149074 3.394974 47 H 2.149457 3.875398 1.084111 3.408717 2.156471 48 H 3.874657 2.150667 3.408611 1.084207 2.155032 31 32 33 34 35 31 C 0.000000 32 H 9.799577 0.000000 33 H 8.390971 3.331670 0.000000 34 H 9.939517 2.564520 1.782792 0.000000 35 H 8.218108 3.061708 4.263102 4.697207 0.000000 36 H 9.956234 2.504135 4.745586 4.524013 1.777708 37 H 8.999415 2.488975 4.907771 4.832394 1.774800 38 H 8.733746 4.038590 2.563260 3.505393 3.447049 39 H 10.465600 4.296390 4.513002 4.670667 3.443516 40 H 13.940234 4.520374 6.127608 4.696853 6.460793 41 H 12.942995 5.781391 6.577659 6.218493 5.488240 42 H 11.994461 4.679095 3.638125 2.535597 6.706023 43 H 6.620783 5.167916 4.627985 5.199399 5.929806 44 H 11.467141 6.865599 4.777458 5.186089 7.123639 45 H 4.587357 6.828700 5.987087 6.996890 6.638593 46 H 4.601626 5.586941 4.466183 5.936145 3.805741 47 H 2.673520 8.952770 7.776849 9.065937 8.135403 48 H 2.673043 8.063868 6.697947 8.296602 6.060294 36 37 38 39 40 36 H 0.000000 37 H 1.774223 0.000000 38 H 3.960085 4.799077 0.000000 39 H 3.086429 4.627033 2.395621 0.000000 40 H 4.984820 6.206391 5.990811 4.955612 0.000000 41 H 4.456807 6.227108 4.730934 2.502850 4.297050 42 H 6.207148 6.992360 4.582144 5.346980 4.208615 43 H 6.843875 5.658124 6.596036 8.270430 9.361403 44 H 7.146888 8.296625 3.770050 4.605024 6.603333 45 H 7.953835 6.668439 7.474116 9.247649 11.194362 46 H 5.519383 4.931533 4.344709 5.922150 9.465909 47 H 9.688574 8.464403 8.850055 10.689151 13.298851 48 H 7.827472 7.187805 6.446050 8.001900 11.900372 41 42 43 44 45 41 H 0.000000 42 H 6.128737 0.000000 43 H 10.429661 7.506071 0.000000 44 H 5.509673 4.167953 9.335943 0.000000 45 H 11.600698 9.299444 2.266815 10.381849 0.000000 46 H 8.399675 8.022871 4.773991 7.660894 4.294819 47 H 13.147221 11.260977 4.704564 11.656167 2.461898 48 H 10.445775 10.254980 6.323619 9.333511 4.959066 46 47 48 46 H 0.000000 47 H 4.958914 0.000000 48 H 2.485699 4.301027 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2894398 0.0617855 0.0598768 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3108.3151157958 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : TetraHydroFuran, Eps= 7.425700 Eps(inf)= 1.974025 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-44069.chk" B after Tr= -0.000428 -0.000143 0.000224 Rot= 1.000000 0.000005 0.000012 0.000010 Ang= 0.00 deg. ExpMin= 1.17D-01 ExpMax= 2.19D+04 ExpMxC= 3.30D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 1009 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 1009 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= 41314563. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 2762. Iteration 1 A*A^-1 deviation from orthogonality is 2.74D-15 for 1344 232. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 2762. Iteration 1 A^-1*A deviation from orthogonality is 2.78D-15 for 2880 1273. Error on total polarization charges = 0.00945 SCF Done: E(RM062X) = -1794.87981445 A.U. after 10 cycles NFock= 10 Conv=0.79D-08 -V/T= 2.0070 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000019687 -0.000012610 -0.000005865 2 9 -0.000000264 -0.000002826 -0.000000612 3 9 -0.000001920 0.000001086 -0.000000206 4 8 0.000000490 0.000003597 -0.000000074 5 7 0.000003182 0.000004199 0.000008354 6 7 -0.000001456 -0.000004451 0.000004217 7 7 -0.000001957 -0.000000426 0.000003977 8 7 -0.000001218 -0.000000090 0.000003803 9 7 0.020416474 0.005870283 -0.009552591 10 6 0.000002620 -0.000003388 -0.000002803 11 6 0.000002446 -0.000001453 -0.000001585 12 6 0.000001986 -0.000005426 0.000000120 13 6 -0.000001465 0.000007676 0.000003119 14 6 0.000001404 0.000000701 -0.000001077 15 6 -0.000012744 -0.000008297 0.000015268 16 6 0.000000299 0.000001603 0.000000590 17 6 0.000000492 -0.000003178 0.000000033 18 6 -0.000006082 -0.000008299 0.000021941 19 6 -0.000000364 -0.000000566 -0.000000212 20 6 -0.000000932 0.000001859 0.000000599 21 6 -0.000000721 -0.000004973 0.000000607 22 6 0.000004738 0.000010755 -0.000015995 23 6 0.000001356 0.000000925 0.000000378 24 6 0.000056484 0.000016412 -0.000028092 25 6 -0.000001113 -0.000000021 0.000004858 26 6 -0.000093608 -0.000022815 -0.000001480 27 6 -0.000059667 -0.000018442 0.000067724 28 6 0.000007050 0.000079011 -0.000239158 29 6 0.000211601 -0.000013631 0.000138508 30 6 -0.000510702 -0.000144694 0.000234011 31 6 -0.019978703 -0.005739812 0.009346224 32 1 -0.000005928 0.000001460 -0.000005363 33 1 -0.000000431 -0.000000670 -0.000000198 34 1 0.000003581 -0.000003308 0.000001189 35 1 -0.000001244 0.000002566 -0.000002701 36 1 -0.000000833 -0.000000426 -0.000002729 37 1 0.000001635 0.000001148 -0.000003819 38 1 -0.000003026 -0.000000632 -0.000000339 39 1 -0.000000295 0.000003313 0.000000957 40 1 0.000000175 -0.000001453 -0.000000258 41 1 -0.000000652 0.000003107 0.000000579 42 1 0.000001049 -0.000002337 0.000003635 43 1 0.000000021 -0.000001887 -0.000004673 44 1 -0.000000535 0.000001068 0.000005827 45 1 -0.000010241 -0.000007675 0.000003360 46 1 -0.000007806 -0.000001090 0.000005040 47 1 0.000005862 -0.000001110 0.000001140 48 1 0.000000651 0.000005217 -0.000006229 ------------------------------------------------------------------- Cartesian Forces: Max 0.020416474 RMS 0.002716308 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.023292015 RMS 0.001444983 Search for a local minimum. Step number 262 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 63 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Use linear search instead of GDIIS. Skip linear search -- no minimum in search direction. Steepest descent instead of Quadratic search. Steepest descent step scaled to max of 0.05000. Iteration 1 RMS(Cart)= 0.00313749 RMS(Int)= 0.00000013 Iteration 2 RMS(Cart)= 0.00000036 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29785 -0.00001 0.00000 -0.00002 -0.00002 3.29783 R2 3.24212 0.00002 0.00000 0.00005 0.00005 3.24217 R3 2.55464 -0.00000 0.00000 -0.00000 -0.00000 2.55464 R4 2.53213 0.00000 0.00000 0.00000 0.00000 2.53214 R5 2.65869 0.00000 0.00000 0.00000 0.00000 2.65869 R6 1.83934 -0.00000 0.00000 -0.00000 -0.00000 1.83934 R7 2.54914 -0.00000 0.00000 -0.00000 -0.00000 2.54914 R8 2.74124 0.00000 0.00000 0.00001 0.00001 2.74125 R9 2.53557 -0.00000 0.00000 -0.00000 -0.00000 2.53557 R10 2.44880 0.00001 0.00000 0.00003 0.00003 2.44883 R11 2.60880 0.00001 0.00000 0.00002 0.00002 2.60882 R12 2.49833 0.00000 0.00000 0.00000 0.00000 2.49833 R13 2.49886 0.00000 0.00000 0.00000 0.00000 2.49886 R14 2.56132 -0.00000 0.00000 -0.00000 -0.00000 2.56132 R15 2.17104 0.02329 0.00000 0.05000 0.05000 2.22104 R16 2.93984 0.00000 0.00000 0.00000 0.00000 2.93984 R17 2.92473 -0.00000 0.00000 -0.00000 -0.00000 2.92473 R18 2.89469 0.00000 0.00000 0.00000 0.00000 2.89469 R19 2.89268 -0.00000 0.00000 -0.00000 -0.00000 2.89268 R20 2.84855 0.00000 0.00000 0.00001 0.00001 2.84856 R21 2.06948 0.00000 0.00000 0.00000 0.00000 2.06948 R22 2.06506 -0.00000 0.00000 -0.00000 -0.00000 2.06506 R23 2.05967 -0.00000 0.00000 -0.00000 -0.00000 2.05967 R24 2.63333 0.00000 0.00000 0.00000 0.00000 2.63333 R25 2.63704 -0.00000 0.00000 -0.00000 -0.00000 2.63704 R26 2.06065 -0.00000 0.00000 -0.00000 -0.00000 2.06065 R27 2.06427 0.00000 0.00000 0.00000 0.00000 2.06427 R28 2.06364 0.00000 0.00000 0.00000 0.00000 2.06364 R29 2.61507 0.00000 0.00000 0.00000 0.00000 2.61507 R30 2.63055 0.00000 0.00000 0.00000 0.00000 2.63055 R31 2.04781 0.00000 0.00000 0.00000 0.00000 2.04781 R32 2.58574 -0.00001 0.00000 -0.00002 -0.00002 2.58572 R33 2.78745 0.00004 0.00000 0.00009 0.00009 2.78755 R34 2.62053 -0.00000 0.00000 -0.00000 -0.00000 2.62053 R35 2.04592 0.00000 0.00000 0.00000 0.00000 2.04592 R36 2.61807 -0.00000 0.00000 -0.00000 -0.00000 2.61807 R37 2.04693 0.00000 0.00000 0.00000 0.00000 2.04693 R38 2.04313 -0.00000 0.00000 -0.00000 -0.00000 2.04313 R39 2.04066 -0.00000 0.00000 -0.00001 -0.00001 2.04065 R40 2.64792 -0.00007 0.00000 -0.00015 -0.00015 2.64777 R41 2.64704 -0.00007 0.00000 -0.00015 -0.00015 2.64689 R42 2.04175 0.00000 0.00000 0.00000 0.00000 2.04175 R43 2.61862 0.00009 0.00000 0.00019 0.00019 2.61881 R44 2.04953 0.00001 0.00000 0.00002 0.00002 2.04955 R45 2.62063 0.00009 0.00000 0.00019 0.00019 2.62082 R46 2.04768 0.00000 0.00000 0.00001 0.00001 2.04768 R47 2.64596 -0.00017 0.00000 -0.00037 -0.00037 2.64559 R48 2.04867 0.00001 0.00000 0.00001 0.00001 2.04869 R49 2.64400 -0.00018 0.00000 -0.00038 -0.00038 2.64362 R50 2.04885 0.00001 0.00000 0.00001 0.00001 2.04887 R51 2.71717 0.00050 0.00000 0.00107 0.00107 2.71824 A1 1.56070 -0.00000 0.00000 -0.00001 -0.00001 1.56069 A2 1.87635 -0.00000 0.00000 -0.00000 -0.00000 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Maximum Force 0.023292 0.000002 NO RMS Force 0.001445 0.000001 NO Maximum Displacement 0.044401 0.000006 NO RMS Displacement 0.003138 0.000004 NO Predicted change in Energy=-7.323268D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.753899 -1.553036 2.612732 2 9 0 -3.555198 -0.920799 1.741790 3 9 0 -6.940140 -0.985159 -1.488061 4 8 0 -0.784380 0.305383 -1.223799 5 7 0 -2.200849 2.003599 0.785212 6 7 0 1.567994 -1.039136 0.239258 7 7 0 -1.991972 2.742616 -0.323791 8 7 0 -3.826135 3.466269 0.768422 9 7 0 8.709380 0.786865 -1.737407 10 6 0 -1.506618 -0.180463 -0.118472 11 6 0 -0.868238 -1.539793 0.287588 12 6 0 -1.385420 0.832441 1.045452 13 6 0 -2.976815 -0.397488 -0.489750 14 6 0 -0.781270 -2.489446 -0.909812 15 6 0 0.497062 -1.352196 0.898323 16 6 0 -3.934931 -0.762189 0.454093 17 6 0 -3.421455 -0.239103 -1.802960 18 6 0 2.666911 -0.933842 1.068204 19 6 0 -5.270633 -0.965688 0.154950 20 6 0 -4.753496 -0.434406 -2.156884 21 6 0 -3.303474 2.437720 1.414565 22 6 0 2.412581 -1.174713 2.390913 23 6 0 -5.653319 -0.794390 -1.166872 24 6 0 3.971701 -0.574752 0.481247 25 6 0 -2.990347 3.608576 -0.289070 26 6 0 5.155054 -0.658751 1.226775 27 6 0 4.032304 -0.140222 -0.848940 28 6 0 6.371939 -0.308623 0.663677 29 6 0 5.245003 0.210861 -1.422988 30 6 0 6.418245 0.128483 -0.665519 31 6 0 7.679068 0.490815 -1.255539 32 1 0 -1.521446 -1.972979 1.052418 33 1 0 -0.340518 1.141451 1.128306 34 1 0 -1.715159 0.405190 1.992381 35 1 0 -0.120123 -2.068767 -1.668091 36 1 0 -1.770102 -2.647009 -1.346447 37 1 0 -0.382704 -3.454977 -0.591341 38 1 0 -1.022589 1.241875 -1.340501 39 1 0 -2.695727 0.035959 -2.559246 40 1 0 -5.980849 -1.244388 0.923104 41 1 0 -5.095919 -0.312453 -3.177265 42 1 0 -3.671827 1.983416 2.323889 43 1 0 3.091238 -1.143907 3.230308 44 1 0 -3.111926 4.366510 -1.049417 45 1 0 5.131958 -1.011363 2.252168 46 1 0 3.115566 -0.079800 -1.423487 47 1 0 7.285932 -0.376712 1.242722 48 1 0 5.289345 0.549336 -2.452060 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.441462 0.000000 3 F 8.737117 4.679093 0.000000 4 O 4.531996 4.239773 6.295135 0.000000 5 N 4.971923 3.361757 6.046596 2.987716 0.000000 6 N 2.561294 5.340291 8.681871 3.079274 4.874472 7 N 5.883502 4.486749 6.303666 2.865031 1.348949 8 N 7.040711 4.501913 5.882513 4.817927 2.186604 9 N 9.364215 12.862379 15.751499 9.519826 11.263976 10 C 3.801759 2.864499 5.660960 1.406919 2.463479 11 C 2.835101 3.117308 6.350476 2.386629 3.818260 12 C 3.567009 2.875183 6.370030 2.405938 1.450607 13 C 4.987876 2.363927 4.129156 2.416533 2.827167 14 C 3.954987 4.145639 6.366233 2.812413 5.007571 15 C 1.745136 4.161532 7.819304 2.982123 4.307305 16 C 5.222096 1.351857 3.585102 3.725722 3.281199 17 C 6.217582 3.612180 3.610666 2.754280 3.635687 18 C 2.535466 6.258477 9.941457 4.324392 5.692428 19 C 6.533043 2.337261 2.342460 4.862410 4.317113 20 C 7.371023 4.107573 2.352034 4.143890 4.595194 21 C 5.815842 3.383798 5.776390 4.225360 1.341763 22 C 1.715680 6.008346 10.126981 5.047512 5.827837 23 C 7.477525 3.588649 1.339949 4.991925 4.853753 24 C 3.981773 7.639563 11.095714 5.128559 6.696317 25 C 7.005860 4.995867 6.175828 4.080576 2.086466 26 C 4.700085 8.729399 12.400428 6.497056 7.835330 27 C 4.972641 8.055518 11.023471 4.851755 6.791069 28 C 6.075340 10.004256 13.501819 7.426470 8.879968 29 C 6.290341 9.420192 12.243872 6.033412 7.970619 30 C 6.757163 10.313375 13.429937 7.226394 8.939209 31 C 8.191387 11.712616 14.695367 8.465539 10.201272 32 H 2.790721 2.391331 6.065646 3.303841 4.043039 33 H 3.265200 3.868257 7.410996 2.535433 2.078905 34 H 3.211811 2.281838 6.430161 3.349645 2.061084 35 H 4.399471 4.974421 6.907912 2.505039 5.189633 36 H 4.821043 3.962774 5.432412 3.115014 5.133972 37 H 3.895553 4.682978 7.064282 3.834273 5.915793 38 H 5.157082 4.537817 6.324465 0.973335 2.546993 39 H 6.416711 4.489208 4.495015 2.347181 3.911766 40 H 6.950319 2.580453 2.607903 5.832176 4.985663 41 H 8.323670 5.190472 2.589805 4.773586 5.426486 42 H 5.672474 2.964271 5.833118 4.872293 2.128782 43 H 2.451926 6.814733 11.086783 6.079467 6.625065 44 H 7.962221 5.995245 6.594543 4.684083 3.127183 45 H 4.426152 8.702608 12.638258 6.987075 8.063003 46 H 4.902954 7.431376 10.096587 3.924005 6.122350 47 H 6.777029 10.866241 14.498569 8.466339 9.791537 48 H 7.116344 9.898263 12.363020 6.201473 8.288415 6 7 8 9 10 6 N 0.000000 7 N 5.224178 0.000000 8 N 7.048072 2.254053 0.000000 9 N 7.631571 10.970059 13.061298 0.000000 10 C 3.212247 2.970205 4.411960 10.388614 0.000000 11 C 2.487613 4.469407 5.834468 10.062043 1.555697 12 C 3.588231 2.427241 3.601511 10.471455 1.547703 13 C 4.647413 3.295105 4.151260 11.812133 1.531805 14 C 2.990451 5.402194 6.896246 10.074302 2.546321 15 C 1.295866 4.945335 6.474913 8.886215 2.534081 16 C 5.514076 4.082139 4.241521 12.925975 2.561823 17 C 5.450257 3.622432 4.528306 12.174320 2.550987 18 C 1.380528 6.095833 7.849235 6.880676 4.403877 19 C 6.839540 4.972960 4.701613 14.215949 3.854756 20 C 6.787373 4.591266 4.963132 13.524663 3.842112 21 C 6.099269 2.198836 1.322342 12.528724 3.526156 22 C 2.315454 6.489620 7.943095 7.780777 4.758746 23 C 7.361009 5.160103 5.023662 14.460740 4.321015 24 C 2.460085 6.871565 8.787409 5.405740 5.525134 25 C 6.531373 1.322061 1.355390 12.122019 4.072760 26 C 3.739905 8.065577 9.893818 4.848650 6.812953 27 C 2.839903 6.699137 8.796459 4.850144 5.587027 28 C 4.877670 8.957687 10.874809 3.525469 7.918323 29 C 4.224446 7.745439 9.883597 3.525982 6.887618 30 C 5.070196 8.813752 10.869421 2.613754 7.949727 31 C 6.474597 9.973354 12.054851 1.175323 9.280107 32 H 3.328353 4.934794 5.914192 10.957631 2.141103 33 H 3.031136 2.720223 4.205213 9.499405 2.159098 34 H 3.992319 3.302248 3.914652 11.078268 2.200495 35 H 2.747337 5.334827 7.092795 9.280062 2.808805 36 H 4.030211 5.490275 6.787644 11.034667 2.767887 37 H 3.214250 6.408704 7.849192 10.098152 3.494171 38 H 3.796021 2.055633 4.153956 9.750682 1.936669 39 H 5.212175 3.580297 4.911031 11.459308 2.723637 40 H 7.582533 5.775993 5.182375 15.066756 4.715460 41 H 7.523858 5.206751 5.608880 13.923648 4.717702 42 H 6.398221 3.226222 2.154564 13.085112 3.916073 43 H 3.358219 7.319543 8.669755 7.744004 5.769128 44 H 7.265215 2.101871 2.150597 12.370548 4.911072 45 H 4.093217 8.454484 10.124136 5.652281 7.097960 46 H 2.465770 5.938207 8.097300 5.669251 4.803934 47 H 5.842992 9.912803 11.767390 3.501612 8.899455 48 H 4.859515 7.896682 10.098117 3.501969 7.222421 11 12 13 14 15 11 C 0.000000 12 C 2.543488 0.000000 13 C 2.520955 2.530240 0.000000 14 C 1.530742 3.901665 3.061561 0.000000 15 C 1.507393 2.887563 3.860833 2.489342 0.000000 16 C 3.168122 3.064728 1.393496 3.845677 4.493107 17 C 3.546985 3.661570 1.395461 3.582224 4.887809 18 C 3.670670 4.420595 5.879332 4.268771 2.216332 19 C 4.441651 4.372773 2.449508 4.859005 5.828232 20 C 4.721500 4.817032 2.436657 4.642947 6.143695 21 C 4.798027 2.528260 3.430966 6.003433 5.392035 22 C 3.914209 4.501527 6.160185 4.777446 2.434859 23 C 5.056489 5.075029 2.789211 5.164896 6.511786 24 C 4.939010 5.567518 7.018271 5.309598 3.584897 25 C 5.598356 3.473279 4.011111 6.515460 6.179092 26 C 6.159412 6.710763 8.315168 6.569353 4.720767 27 C 5.221667 5.821214 7.023030 5.356590 4.125500 28 C 7.353733 7.850120 9.420058 7.642006 5.971455 29 C 6.585027 7.102258 8.296946 6.623516 5.511313 30 C 7.535542 8.019985 9.411413 7.664610 6.300668 31 C 8.919701 9.358216 10.720232 8.976570 7.721206 32 H 1.095124 2.808725 2.641695 2.159849 2.117426 33 H 2.859085 1.092782 3.454924 4.187075 2.640589 34 H 2.721498 1.089929 2.897765 4.204020 3.029734 35 H 2.159670 4.169089 3.513168 1.090447 2.735119 36 H 2.170105 4.239781 2.692663 1.092366 3.443191 37 H 2.162450 4.697498 4.010981 1.092030 2.723009 38 H 3.226791 2.447868 2.688920 3.763840 3.748450 39 H 3.731914 3.917287 2.133003 3.572597 4.906695 40 H 5.160420 5.044419 3.426021 5.652024 6.478855 41 H 5.602219 5.736717 3.423532 5.338243 6.998065 42 H 4.941623 2.861259 3.750775 6.230460 5.526136 43 H 4.949119 5.359106 7.156622 5.826439 3.494465 44 H 6.458029 4.456337 4.798663 7.242622 7.037193 45 H 6.335706 6.879825 8.581793 6.866522 4.840592 46 H 4.574937 5.214088 6.171701 4.610378 3.723755 47 H 8.291895 8.757471 10.407971 8.612595 6.867236 48 H 7.055917 7.540904 8.548482 6.961687 6.148729 16 17 18 19 20 16 C 0.000000 17 C 2.373092 0.000000 18 C 6.632565 6.767159 0.000000 19 C 1.383834 2.789408 7.989972 0.000000 20 C 2.755847 1.392027 8.106361 2.427812 0.000000 21 C 3.400098 4.187095 6.865341 4.127896 4.806966 22 C 6.649237 7.245682 1.368306 8.004685 8.519576 23 C 2.362503 2.386246 8.616336 1.386725 1.385422 24 C 7.908900 7.745257 1.475106 9.256351 9.116386 25 C 4.533004 4.157205 7.381079 5.130375 4.789899 26 C 9.123353 9.105598 2.508321 10.485131 10.472768 27 C 8.097010 7.515215 2.483862 9.393286 8.887494 28 C 10.318973 10.099489 3.779122 11.672189 11.478096 29 C 9.420268 8.686445 3.763367 10.698259 10.046141 30 C 10.451559 9.912042 4.266946 11.768612 11.284893 31 C 11.805839 11.137956 5.705361 13.107465 12.499485 32 H 2.765667 3.843116 4.315367 3.984531 4.807596 33 H 4.122889 4.471065 3.654461 5.449173 5.722777 34 H 2.942191 4.210839 4.674361 4.230466 5.210836 35 H 4.556706 3.776858 4.067300 5.573869 4.937429 36 H 3.388359 2.955230 5.334095 4.163503 3.801719 37 H 4.578467 4.587360 4.290730 5.535825 5.538827 38 H 3.964666 2.856873 4.914064 5.015534 4.170859 39 H 3.354531 1.083656 6.546510 3.873022 2.148849 40 H 2.153664 3.872018 8.654551 1.082655 3.413033 41 H 3.838869 2.167470 8.869705 3.400132 1.083191 42 H 3.332223 4.693949 7.089904 3.994707 5.205113 43 H 7.564399 8.280557 2.213340 8.911255 9.542803 44 H 5.407535 4.677105 8.122377 5.877317 5.193268 45 H 9.246818 9.497438 2.735734 10.611989 10.839504 46 H 7.328060 6.549963 2.671928 8.579311 7.911116 47 H 11.255145 11.132980 4.655770 12.617347 12.510335 48 H 9.759769 8.770462 4.633490 10.982027 10.095224 21 22 23 24 25 21 C 0.000000 22 C 6.831999 0.000000 23 C 4.757323 8.823900 0.000000 24 C 7.929328 2.537249 9.767576 0.000000 25 C 2.090771 7.697649 5.219968 8.158660 0.000000 26 C 9.009445 3.023673 11.071083 1.401140 9.319626 27 C 8.098326 3.767005 9.712894 1.400674 7.980262 28 C 10.085626 4.405675 12.173483 2.421827 10.193359 29 C 9.278312 4.948563 10.947581 2.421693 8.980603 30 C 10.206427 5.204368 12.117165 2.791987 10.038644 31 C 11.468921 6.618647 13.394483 4.230418 11.157550 32 H 4.770854 4.231473 4.835979 5.697012 5.925456 33 H 3.246747 3.812919 6.102555 4.686072 3.888091 34 H 2.643444 4.437697 5.189313 5.965248 4.134345 35 H 6.320200 4.867179 5.700133 4.857444 6.509387 36 H 5.985724 5.799168 4.306254 6.372049 6.460604 37 H 6.875932 4.680497 5.932060 5.329820 7.535579 38 H 3.771322 5.618162 5.061638 5.617992 3.252514 39 H 4.682840 7.215581 3.372764 7.353378 4.243123 40 H 4.579060 8.521090 2.162816 9.984834 5.827841 41 H 5.644573 9.387527 2.141176 9.781372 5.305617 42 H 1.081179 6.855530 4.881386 8.268196 3.151685 43 H 7.550982 1.079865 9.794112 2.942191 8.482795 44 H 3.134985 8.547584 5.753900 8.771361 1.080450 45 H 9.151736 2.727810 11.316321 2.161710 9.683676 46 H 7.456307 4.030219 8.801695 2.146149 7.223101 47 H 10.958379 5.069980 13.168326 3.406345 11.127929 48 H 9.610064 5.890883 11.099514 3.406472 9.087947 26 27 28 29 30 26 C 0.000000 27 C 2.416203 0.000000 28 C 1.385812 2.791104 0.000000 29 C 2.790262 1.386877 2.427760 0.000000 30 C 2.407522 2.408020 1.399989 1.398943 0.000000 31 C 3.722100 3.723227 2.455826 2.455828 1.438431 32 H 6.806854 6.149659 8.076306 7.528720 8.390837 33 H 5.783748 4.967269 6.882999 6.210728 7.065748 34 H 6.994137 6.434587 8.226551 7.755409 8.561148 35 H 6.180283 4.651123 7.119137 5.834497 6.970173 36 H 7.650649 6.340300 8.706404 7.575287 8.672718 37 H 6.464611 5.526866 7.556441 6.767650 7.687625 38 H 6.954608 5.263437 7.816637 6.352362 7.553890 39 H 8.743646 6.944249 9.629565 8.023519 9.309095 40 H 11.155426 10.228517 12.390897 11.560348 12.575612 41 H 11.162345 9.422060 12.093991 10.501715 11.793187 42 H 9.278930 8.598274 10.434892 9.833153 10.685826 43 H 2.916995 4.305027 4.248328 5.303514 5.278770 44 H 9.938675 8.449310 10.711454 9.340623 10.437069 45 H 1.084574 3.403675 2.134174 3.874711 3.386249 46 H 3.393904 1.083588 3.874606 2.149182 3.394935 47 H 2.149520 3.875187 1.084118 3.408319 2.156266 48 H 3.874446 2.150729 3.408213 1.084214 2.154822 31 32 33 34 35 31 C 0.000000 32 H 9.800327 0.000000 33 H 8.391651 3.331671 0.000000 34 H 9.940213 2.564516 1.782792 0.000000 35 H 8.218823 3.061708 4.263088 4.697197 0.000000 36 H 9.956958 2.504137 4.745582 4.524015 1.777709 37 H 9.000144 2.488975 4.907761 4.832385 1.774800 38 H 8.734424 4.038591 2.563263 3.505396 3.447045 39 H 10.466276 4.296381 4.512999 4.670669 3.443511 40 H 13.940974 4.520381 6.127615 4.696868 6.460806 41 H 12.943670 5.781386 6.577660 6.218503 5.488242 42 H 11.995124 4.679085 3.638124 2.535595 6.706019 43 H 6.621429 5.167922 4.627983 5.199387 5.929799 44 H 11.467740 6.865600 4.777466 5.186092 7.123653 45 H 4.587845 6.828755 5.987126 6.996937 6.638592 46 H 4.602104 5.587138 4.466275 5.936267 3.805983 47 H 2.673661 8.952887 7.776930 9.066035 8.135449 48 H 2.673175 8.064138 6.698132 8.296801 6.060645 36 37 38 39 40 36 H 0.000000 37 H 1.774224 0.000000 38 H 3.960080 4.799075 0.000000 39 H 3.086419 4.627025 2.395613 0.000000 40 H 4.984838 6.206407 5.990806 4.955611 0.000000 41 H 4.456805 6.227107 4.730925 2.502851 4.297049 42 H 6.207154 6.992354 4.582150 5.346996 4.208621 43 H 6.843875 5.658119 6.596047 8.270429 9.361413 44 H 7.146900 8.296635 3.770066 4.605049 6.603312 45 H 7.953855 6.668455 7.474143 9.247662 11.194427 46 H 5.519624 4.931752 4.344887 5.922371 9.466125 47 H 9.688642 8.464483 8.850107 10.689189 13.298966 48 H 7.827822 7.188110 6.446370 8.002276 11.900691 41 42 43 44 45 41 H 0.000000 42 H 6.128764 0.000000 43 H 10.429662 7.506050 0.000000 44 H 5.509688 4.167952 9.335952 0.000000 45 H 11.600720 9.299488 2.266906 10.381889 0.000000 46 H 8.399902 8.022991 4.773963 7.661022 4.294658 47 H 13.147268 11.261065 4.704736 11.656221 2.461984 48 H 10.446163 10.255188 6.323610 9.333787 4.958862 46 47 48 46 H 0.000000 47 H 4.958707 0.000000 48 H 2.485778 4.300620 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2892938 0.0617383 0.0598292 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3107.4387821385 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : TetraHydroFuran, Eps= 7.425700 Eps(inf)= 1.974025 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-44069.chk" B after Tr= 0.000428 0.000145 -0.000221 Rot= 1.000000 -0.000005 -0.000012 -0.000010 Ang= -0.00 deg. ExpMin= 1.17D-01 ExpMax= 2.19D+04 ExpMxC= 3.30D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 1009 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 1009 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= 41359107. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 2685. Iteration 1 A*A^-1 deviation from orthogonality is 2.22D-15 for 3355 1640. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 2685. Iteration 1 A^-1*A deviation from orthogonality is 2.36D-15 for 3356 2813. Error on total polarization charges = 0.00946 SCF Done: E(RM062X) = -1794.87932471 A.U. after 10 cycles NFock= 10 Conv=0.84D-08 -V/T= 2.0070 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000038680 0.000000844 0.000002651 2 9 0.000002002 -0.000003004 -0.000000142 3 9 0.000002780 0.000001666 0.000001042 4 8 0.000003833 -0.000002152 0.000004824 5 7 0.000005579 0.000001209 0.000009371 6 7 0.000003373 0.000006428 -0.000011970 7 7 0.000000120 -0.000000863 0.000001072 8 7 0.000001012 -0.000003975 0.000006067 9 7 -0.035992052 -0.010338655 0.016834456 10 6 0.000001029 0.000003564 -0.000004876 11 6 -0.000001296 -0.000002153 -0.000003960 12 6 -0.000001327 -0.000001682 -0.000001059 13 6 -0.000002376 0.000004209 0.000004769 14 6 0.000006146 -0.000002799 -0.000001651 15 6 0.000019489 0.000001709 -0.000019081 16 6 -0.000001743 0.000001706 -0.000000026 17 6 0.000000795 -0.000003003 -0.000001455 18 6 0.000013505 0.000001729 -0.000043705 19 6 0.000000841 -0.000000353 0.000000347 20 6 0.000000625 0.000002461 0.000000236 21 6 -0.000004734 -0.000002694 0.000002238 22 6 -0.000011918 -0.000003000 0.000027359 23 6 -0.000002670 0.000000329 -0.000000210 24 6 -0.000100213 -0.000023452 0.000046861 25 6 0.000000317 -0.000000663 0.000004126 26 6 0.000168510 0.000018124 -0.000007575 27 6 0.000101817 0.000057607 -0.000114570 28 6 -0.000012374 -0.000137701 0.000418176 29 6 -0.000373764 0.000029439 -0.000246105 30 6 0.000899879 0.000257897 -0.000414834 31 6 0.035218604 0.010121531 -0.016474427 32 1 -0.000004486 0.000001620 -0.000004793 33 1 0.000000166 0.000001728 -0.000000302 34 1 0.000001957 -0.000003048 0.000001992 35 1 -0.000001708 0.000002903 -0.000003363 36 1 0.000000628 0.000001421 0.000000000 37 1 0.000001121 0.000000993 -0.000004575 38 1 -0.000003842 0.000002325 -0.000000663 39 1 -0.000000959 0.000003172 0.000000410 40 1 0.000000347 -0.000001409 -0.000000192 41 1 -0.000000306 0.000003181 0.000000755 42 1 0.000000685 -0.000002176 0.000003862 43 1 0.000001673 -0.000003559 0.000003336 44 1 -0.000000401 0.000000925 0.000005796 45 1 0.000019646 0.000002239 -0.000013105 46 1 0.000013117 0.000005978 -0.000010865 47 1 -0.000009531 -0.000000843 -0.000006762 48 1 -0.000002576 0.000000249 0.000010520 ------------------------------------------------------------------- Cartesian Forces: Max 0.035992052 RMS 0.004788177 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.041058026 RMS 0.002547144 Search for a local minimum. Step number 263 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 63 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Use linear search instead of GDIIS. Skip linear search -- no minimum in search direction. Steepest descent instead of Quadratic search. Steepest descent step scaled to max of 0.05000. Iteration 1 RMS(Cart)= 0.00313853 RMS(Int)= 0.00000014 Iteration 2 RMS(Cart)= 0.00000050 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29783 0.00002 0.00000 0.00002 0.00002 3.29785 R2 3.24217 -0.00004 0.00000 -0.00005 -0.00005 3.24212 R3 2.55464 0.00000 0.00000 0.00000 0.00000 2.55464 R4 2.53214 -0.00000 0.00000 -0.00000 -0.00000 2.53213 R5 2.65869 -0.00000 0.00000 -0.00000 -0.00000 2.65869 R6 1.83934 0.00000 0.00000 0.00000 0.00000 1.83934 R7 2.54914 0.00000 0.00000 0.00000 0.00000 2.54914 R8 2.74125 -0.00000 0.00000 -0.00001 -0.00001 2.74124 R9 2.53557 0.00000 0.00000 0.00000 0.00000 2.53557 R10 2.44883 -0.00002 0.00000 -0.00003 -0.00003 2.44880 R11 2.60882 -0.00002 0.00000 -0.00002 -0.00002 2.60880 R12 2.49833 -0.00000 0.00000 -0.00000 -0.00000 2.49833 R13 2.49886 -0.00000 0.00000 -0.00000 -0.00000 2.49886 R14 2.56132 0.00000 0.00000 0.00000 0.00000 2.56132 R15 2.22104 -0.04106 0.00000 -0.05000 -0.05000 2.17104 R16 2.93984 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-0.00000 -0.00446 D121 0.00269 0.00000 0.00000 0.00000 0.00000 0.00269 D122 3.14122 0.00000 0.00000 0.00000 0.00000 3.14122 D123 -3.14047 -0.00000 0.00000 -0.00000 -0.00000 -3.14047 D124 -0.00195 0.00000 0.00000 0.00000 0.00000 -0.00195 Item Value Threshold Converged? Maximum Force 0.041058 0.000002 NO RMS Force 0.002547 0.000001 NO Maximum Displacement 0.044419 0.000006 NO RMS Displacement 0.003139 0.000004 NO Predicted change in Energy=-1.964872D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.754687 -1.552877 2.612432 2 9 0 -3.554477 -0.920801 1.741777 3 9 0 -6.939646 -0.985312 -1.487831 4 8 0 -0.783924 0.305505 -1.223997 5 7 0 -2.200335 2.003650 0.785108 6 7 0 1.568581 -1.038912 0.238896 7 7 0 -1.991563 2.742673 -0.323911 8 7 0 -3.825687 3.466245 0.768422 9 7 0 8.685874 0.780631 -1.727146 10 6 0 -1.506069 -0.180375 -0.118625 11 6 0 -0.867603 -1.539681 0.287384 12 6 0 -1.384837 0.832532 1.045293 13 6 0 -2.976281 -0.397465 -0.489803 14 6 0 -0.780669 -2.489323 -0.910027 15 6 0 0.497725 -1.352027 0.898029 16 6 0 -3.934312 -0.762208 0.454108 17 6 0 -3.421019 -0.239099 -1.802982 18 6 0 2.667524 -0.933584 1.067784 19 6 0 -5.270025 -0.965766 0.155061 20 6 0 -4.753076 -0.434461 -2.156811 21 6 0 -3.302939 2.437722 1.414534 22 6 0 2.413315 -1.174482 2.390520 23 6 0 -5.652812 -0.794486 -1.166734 24 6 0 3.972209 -0.574435 0.480757 25 6 0 -2.989975 3.608587 -0.289126 26 6 0 5.155659 -0.658419 1.226287 27 6 0 4.032604 -0.139862 -0.849507 28 6 0 6.372433 -0.308266 0.663214 29 6 0 5.245105 0.211288 -1.423692 30 6 0 6.418550 0.128922 -0.666168 31 6 0 7.678809 0.491186 -1.256052 32 1 0 -1.520743 -1.972901 1.052253 33 1 0 -0.339943 1.141590 1.128077 34 1 0 -1.714493 0.405264 1.992245 35 1 0 -0.119590 -2.068610 -1.668348 36 1 0 -1.769522 -2.646927 -1.346597 37 1 0 -0.382038 -3.454838 -0.591589 38 1 0 -1.022184 1.241988 -1.340682 39 1 0 -2.695357 0.035995 -2.559320 40 1 0 -5.980174 -1.244498 0.923266 41 1 0 -5.095577 -0.312524 -3.177167 42 1 0 -3.671212 1.983403 2.323884 43 1 0 3.092031 -1.143653 3.229871 44 1 0 -3.111638 4.366514 -1.049467 45 1 0 5.132627 -1.011055 2.251665 46 1 0 3.115793 -0.079489 -1.423936 47 1 0 7.286466 -0.376324 1.242187 48 1 0 5.289327 0.549781 -2.452756 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.441448 0.000000 3 F 8.737108 4.679092 0.000000 4 O 4.532007 4.239765 6.295135 0.000000 5 N 4.971937 3.361746 6.046587 2.987712 0.000000 6 N 2.561299 5.340256 8.681842 3.079252 4.874450 7 N 5.883515 4.486738 6.303659 2.865020 1.348949 8 N 7.040723 4.501905 5.882497 4.817917 2.186602 9 N 9.337073 12.835673 15.726815 9.495051 11.239073 10 C 3.801770 2.864490 5.660954 1.406918 2.463475 11 C 2.835110 3.117301 6.350466 2.386626 3.818259 12 C 3.567024 2.875171 6.370022 2.405937 1.450604 13 C 4.987881 2.363925 4.129151 2.416533 2.827162 14 C 3.954993 4.145641 6.366232 2.812410 5.007569 15 C 1.745149 4.161516 7.819290 2.982119 4.307302 16 C 5.222091 1.351857 3.585099 3.725720 3.281191 17 C 6.217589 3.612180 3.610663 2.754285 3.635685 18 C 2.535430 6.258413 9.941407 4.324361 5.692390 19 C 6.533033 2.337262 2.342458 4.862410 4.317104 20 C 7.371024 4.107573 2.352033 4.143894 4.595189 21 C 5.815855 3.383791 5.776376 4.225356 1.341764 22 C 1.715656 6.008308 10.126958 5.047517 5.827833 23 C 7.477520 3.588649 1.339947 4.991926 4.853746 24 C 3.981687 7.639447 11.095618 5.128478 6.696227 25 C 7.005872 4.995858 6.175816 4.080563 2.086464 26 C 4.700000 8.729321 12.400391 6.497052 7.835298 27 C 4.972561 8.055335 11.023271 4.851550 6.790886 28 C 6.075161 10.004102 13.501735 7.426421 8.879875 29 C 6.290185 9.419897 12.243533 6.033071 7.970316 30 C 6.756997 10.313166 13.429745 7.226202 8.939015 31 C 8.190655 11.711849 14.694658 8.464831 10.200557 32 H 2.790728 2.391325 6.065630 3.303838 4.043040 33 H 3.265222 3.868245 7.410989 2.535431 2.078902 34 H 3.211822 2.281825 6.430152 3.349644 2.061082 35 H 4.399479 4.974421 6.907914 2.505036 5.189629 36 H 4.821046 3.962781 5.432412 3.115010 5.133969 37 H 3.895555 4.682981 7.064279 3.834270 5.915792 38 H 5.157097 4.537810 6.324466 0.973337 2.546989 39 H 6.416723 4.489208 4.495013 2.347189 3.911766 40 H 6.950305 2.580455 2.607902 5.832174 4.985653 41 H 8.323673 5.190473 2.589805 4.773592 5.426483 42 H 5.672488 2.964267 5.833104 4.872292 2.128783 43 H 2.451912 6.814702 11.086764 6.079476 6.625068 44 H 7.962233 5.995236 6.594531 4.684070 3.127181 45 H 4.426068 8.702524 12.638207 6.987069 8.062975 46 H 4.902852 7.431154 10.096358 3.923773 6.122137 47 H 6.776871 10.866098 14.498487 8.466295 9.791455 48 H 7.116196 9.897959 12.362660 6.201121 8.288096 6 7 8 9 10 6 N 0.000000 7 N 5.224152 0.000000 8 N 7.048047 2.254053 0.000000 9 N 7.604730 10.946522 13.037620 0.000000 10 C 3.212224 2.970195 4.411952 10.362750 0.000000 11 C 2.487592 4.469399 5.834462 10.035493 1.555697 12 C 3.588211 2.427236 3.601507 10.445493 1.547703 13 C 4.647389 3.295096 4.151249 11.786636 1.531804 14 C 2.990433 5.402183 6.896239 10.048668 2.546323 15 C 1.295851 4.945327 6.474908 8.859208 2.534077 16 C 5.514047 4.082130 4.241510 12.899896 2.561819 17 C 5.450236 3.622425 4.528294 12.149999 2.550988 18 C 1.380516 6.095800 7.849197 6.853518 4.403836 19 C 6.839511 4.972952 4.701600 14.190128 3.854751 20 C 6.787350 4.591260 4.963119 13.500609 3.842111 21 C 6.099248 2.198839 1.322340 12.503910 3.526153 22 C 2.315479 6.489622 7.943091 7.753879 4.758743 23 C 7.360982 5.160096 5.023648 14.435823 4.321012 24 C 2.460013 6.871483 8.787322 5.378632 5.525041 25 C 6.531347 1.322060 1.355391 12.099202 4.072749 26 C 3.739899 8.065564 9.893789 4.822453 6.812924 27 C 2.839775 6.698943 8.796273 4.823949 5.586835 28 C 4.877590 8.957627 10.874725 3.500218 7.918234 29 C 4.224219 7.745114 9.883287 3.500733 6.887303 30 C 5.070027 8.813560 10.869230 2.586727 7.949532 31 C 6.473867 9.972671 12.054165 1.148864 9.279370 32 H 3.328334 4.934789 5.914189 10.930784 2.141102 33 H 3.031122 2.720217 4.205208 9.473540 2.159099 34 H 3.992299 3.302245 3.914650 11.051805 2.200497 35 H 2.747322 5.334814 7.092786 9.255152 2.808806 36 H 4.030190 5.490263 6.787635 11.009463 2.767887 37 H 3.214237 6.408695 7.849187 10.072523 3.494173 38 H 3.796003 2.055620 4.153945 9.726696 1.936668 39 H 5.212159 3.580291 4.911020 11.435883 2.723639 40 H 7.582502 5.775985 5.182363 15.040572 4.715455 41 H 7.523838 5.206746 5.608867 13.900574 4.717702 42 H 6.398203 3.226225 2.154563 13.059674 3.916074 43 H 3.358244 7.319551 8.669758 7.717899 5.769130 44 H 7.265188 2.101870 2.150597 12.349053 4.911061 45 H 4.093219 8.454475 10.124110 5.627312 7.097929 46 H 2.465637 5.937992 8.097086 5.644249 4.803710 47 H 5.842929 9.912750 11.767316 3.480493 8.899375 48 H 4.859309 7.896335 10.097783 3.480853 7.222098 11 12 13 14 15 11 C 0.000000 12 C 2.543492 0.000000 13 C 2.520952 2.530238 0.000000 14 C 1.530742 3.901669 3.061563 0.000000 15 C 1.507390 2.887564 3.860827 2.489338 0.000000 16 C 3.168117 3.064722 1.393496 3.845680 4.493096 17 C 3.546981 3.661571 1.395461 3.582223 4.887804 18 C 3.670627 4.420554 5.879289 4.268735 2.216289 19 C 4.441644 4.372766 2.449506 4.859008 5.828220 20 C 4.721493 4.817031 2.436655 4.642946 6.143688 21 C 4.798027 2.528259 3.430960 6.003433 5.392034 22 C 3.914202 4.501522 6.160175 4.777442 2.434858 23 C 5.056481 5.075024 2.789208 5.164896 6.511775 24 C 4.938915 5.567423 7.018177 5.309513 3.584801 25 C 5.598347 3.473273 4.011099 6.515448 6.179084 26 C 6.159371 6.710721 8.315137 6.569325 4.720719 27 C 5.221498 5.821038 7.022835 5.356419 4.125360 28 C 7.353623 7.850009 9.419971 7.641922 5.971329 29 C 6.584746 7.101969 8.296620 6.623224 5.511076 30 C 7.535352 8.019789 9.411219 7.664426 6.300483 31 C 8.918956 9.357477 10.719504 8.975852 7.720457 32 H 1.095123 2.808732 2.641690 2.159849 2.117424 33 H 2.859092 1.092782 3.454924 4.187080 2.640594 34 H 2.721504 1.089930 2.897765 4.204027 3.029734 35 H 2.159670 4.169091 3.513171 1.090447 2.735116 36 H 2.170102 4.239783 2.692665 1.092365 3.443185 37 H 2.162451 4.697503 4.010983 1.092030 2.723006 38 H 3.226790 2.447866 2.688920 3.763838 3.748448 39 H 3.731911 3.917291 2.133004 3.572594 4.906694 40 H 5.160413 5.044410 3.426019 5.652027 6.478841 41 H 5.602213 5.736717 3.423530 5.338241 6.998059 42 H 4.941627 2.861260 3.750773 6.230466 5.526138 43 H 4.949118 5.359107 7.156618 5.826439 3.494471 44 H 6.458018 4.456332 4.798650 7.242607 7.037184 45 H 6.335662 6.879788 8.581755 6.866487 4.840548 46 H 4.574738 5.213880 6.171473 4.610186 3.723594 47 H 8.291797 8.757373 10.407891 8.612517 6.867127 48 H 7.055637 7.540607 8.548142 6.961394 6.148502 16 17 18 19 20 16 C 0.000000 17 C 2.373092 0.000000 18 C 6.632512 6.767124 0.000000 19 C 1.383833 2.789409 7.989918 0.000000 20 C 2.755847 1.392027 8.106322 2.427813 0.000000 21 C 3.400089 4.187090 6.865302 4.127885 4.806958 22 C 6.649213 7.245678 1.368315 8.004658 8.519567 23 C 2.362502 2.386245 8.616288 1.386725 1.385422 24 C 7.908795 7.745175 1.475056 9.256247 9.116302 25 C 4.532993 4.157193 7.381045 5.130365 4.789887 26 C 9.123300 9.105586 2.508317 10.485078 10.472752 27 C 8.096819 7.515015 2.483836 9.393092 8.887295 28 C 10.318856 10.099436 3.779028 11.672076 11.478041 29 C 9.419953 8.686104 3.763257 10.697938 10.045799 30 C 10.451358 9.911857 4.266814 11.768413 11.284709 31 C 11.805093 11.137263 5.704661 13.106725 12.498798 32 H 2.765659 3.843108 4.315322 3.984519 4.807585 33 H 4.122884 4.471067 3.654428 5.449167 5.722777 34 H 2.942185 4.210841 4.674314 4.230458 5.210834 35 H 4.556710 3.776859 4.067273 5.573873 4.937432 36 H 3.388366 2.955227 5.334056 4.163509 3.801717 37 H 4.578470 4.587358 4.290696 5.535827 5.538824 38 H 3.964664 2.856877 4.914038 5.015533 4.170864 39 H 3.354532 1.083656 6.546485 3.873023 2.148849 40 H 2.153663 3.872019 8.654493 1.082655 3.413034 41 H 3.838869 2.167469 8.869671 3.400133 1.083191 42 H 3.332217 4.693946 7.089865 3.994696 5.205106 43 H 7.564381 8.280558 2.213358 8.911234 9.542799 44 H 5.407525 4.677090 8.122346 5.877307 5.193254 45 H 9.246757 9.497417 2.735746 10.611926 10.839477 46 H 7.327833 6.549738 2.671908 8.579083 7.910892 47 H 11.255036 11.132929 4.655703 12.617240 12.510281 48 H 9.759441 8.770100 4.633403 10.981689 10.094859 21 22 23 24 25 21 C 0.000000 22 C 6.831993 0.000000 23 C 4.757312 8.823880 0.000000 24 C 7.929238 2.537203 9.767481 0.000000 25 C 2.090772 7.697649 5.219957 8.158578 0.000000 26 C 9.009407 3.023609 11.071048 1.401221 9.319612 27 C 8.098149 3.767003 9.712695 1.400751 7.980070 28 C 10.085523 4.405512 12.173400 2.421820 10.193301 29 C 9.278017 4.948495 10.947246 2.421684 8.980280 30 C 10.206235 5.204240 12.116973 2.791905 10.038455 31 C 11.468209 6.617958 13.393769 4.229768 11.156885 32 H 4.770856 4.231459 4.835966 5.696915 5.925450 33 H 3.246746 3.812923 6.102551 4.685981 3.888085 34 H 2.643444 4.437682 5.189307 5.965147 4.134342 35 H 6.320198 4.867184 5.700136 4.857369 6.509373 36 H 5.985723 5.799161 4.306255 6.371963 6.460589 37 H 6.875933 4.680491 5.932059 5.329739 7.535569 38 H 3.771317 5.618171 5.061640 5.617918 3.252501 39 H 4.682837 7.215587 3.372764 7.353308 4.243111 40 H 4.579048 8.521057 2.162817 9.984725 5.827832 41 H 5.644566 9.387522 2.141177 9.781296 5.305606 42 H 1.081179 6.855520 4.881375 8.268104 3.151686 43 H 7.550983 1.079868 9.794097 2.942167 8.482802 44 H 3.134985 8.547588 5.753889 8.771286 1.080450 45 H 9.151701 2.727755 11.316274 2.161786 9.683666 46 H 7.456098 4.030206 8.801467 2.146224 7.222888 47 H 10.958287 5.069844 13.168245 3.406365 11.127878 48 H 9.609749 5.890827 11.099158 3.406488 9.087597 26 27 28 29 30 26 C 0.000000 27 C 2.416417 0.000000 28 C 1.385713 2.791323 0.000000 29 C 2.790480 1.386778 2.428165 0.000000 30 C 2.407527 2.408028 1.400184 1.399143 0.000000 31 C 3.721543 3.722675 2.455468 2.455476 1.437863 32 H 6.806797 6.149503 8.076175 7.528458 8.390650 33 H 5.783712 4.967104 6.882890 6.210455 7.065553 34 H 6.994076 6.434426 8.226410 7.755143 8.560953 35 H 6.180275 4.650945 7.119084 5.834187 6.969992 36 H 7.650622 6.340121 8.706326 7.574980 8.672534 37 H 6.464574 5.526722 7.556344 6.767393 7.687451 38 H 6.954611 5.263235 7.816601 6.352019 7.553702 39 H 8.743654 6.944051 9.629541 8.023173 9.308919 40 H 11.155362 10.228327 12.390766 11.560035 12.575411 41 H 11.162342 9.421863 12.093958 10.501369 11.793012 42 H 9.278879 8.598107 10.434768 9.832875 10.685636 43 H 2.916909 4.305066 4.248134 5.303512 5.278664 44 H 9.938672 8.449118 10.711417 9.340294 10.436886 45 H 1.084566 3.403864 2.134059 3.874922 3.386280 46 H 3.394096 1.083584 3.874821 2.149074 3.394974 47 H 2.149458 3.875398 1.084111 3.408718 2.156471 48 H 3.874657 2.150667 3.408611 1.084207 2.155032 31 32 33 34 35 31 C 0.000000 32 H 9.799579 0.000000 33 H 8.390917 3.331680 0.000000 34 H 9.939463 2.564526 1.782792 0.000000 35 H 8.218124 3.061708 4.263089 4.697202 0.000000 36 H 9.956249 2.504134 4.745584 4.524021 1.777709 37 H 8.999437 2.488976 4.907767 4.832393 1.774800 38 H 8.733736 4.038590 2.563260 3.505395 3.447042 39 H 10.465611 4.296375 4.513004 4.670674 3.443511 40 H 13.940224 4.520369 6.127607 4.696858 6.460810 41 H 12.943012 5.781374 6.577661 6.218502 5.488244 42 H 11.994400 4.679093 3.638125 2.535598 6.706023 43 H 6.620780 5.167916 4.627993 5.199378 5.929806 44 H 11.467109 6.865592 4.777460 5.186089 7.123636 45 H 4.587357 6.828695 5.987099 6.996879 6.638577 46 H 4.601626 5.586948 4.466085 5.936071 3.805791 47 H 2.673520 8.952768 7.776837 9.065910 8.135398 48 H 2.673043 8.063874 6.697856 8.296529 6.060334 36 37 38 39 40 36 H 0.000000 37 H 1.774223 0.000000 38 H 3.960077 4.799073 0.000000 39 H 3.086412 4.627022 2.395622 0.000000 40 H 4.984845 6.206410 5.990804 4.955612 0.000000 41 H 4.456801 6.227103 4.730932 2.502850 4.297050 42 H 6.207159 6.992361 4.582148 5.346996 4.208608 43 H 6.843872 5.658117 6.596060 8.270439 9.361384 44 H 7.146882 8.296621 3.770051 4.605034 6.603304 45 H 7.953818 6.668411 7.474146 9.247660 11.194351 46 H 5.519422 4.931592 4.344663 5.922154 9.465898 47 H 9.688568 8.464392 8.850074 10.689165 13.298841 48 H 7.827507 7.187858 6.446009 8.001907 11.900362 41 42 43 44 45 41 H 0.000000 42 H 6.128757 0.000000 43 H 10.429662 7.506048 0.000000 44 H 5.509675 4.167953 9.335962 0.000000 45 H 11.600704 9.299440 2.266826 10.381889 0.000000 46 H 8.399686 8.022787 4.773984 7.660814 4.294819 47 H 13.147233 11.260954 4.704568 11.656189 2.461899 48 H 10.445792 10.254892 6.323612 9.333428 4.959066 46 47 48 46 H 0.000000 47 H 4.958914 0.000000 48 H 2.485699 4.301027 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2894402 0.0617858 0.0598768 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3108.3162298931 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : TetraHydroFuran, Eps= 7.425700 Eps(inf)= 1.974025 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-44069.chk" B after Tr= -0.000428 -0.000143 0.000224 Rot= 1.000000 0.000005 0.000012 0.000010 Ang= 0.00 deg. ExpMin= 1.17D-01 ExpMax= 2.19D+04 ExpMxC= 3.30D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 1009 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 1009 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= 41314563. Iteration 1 A*A^-1 deviation from unit magnitude is 3.11D-15 for 2421. Iteration 1 A*A^-1 deviation from orthogonality is 4.58D-15 for 1344 232. Iteration 1 A^-1*A deviation from unit magnitude is 3.11D-15 for 2421. Iteration 1 A^-1*A deviation from orthogonality is 2.26D-15 for 3354 2811. Error on total polarization charges = 0.00945 SCF Done: E(RM062X) = -1794.87981445 A.U. after 10 cycles NFock= 10 Conv=0.79D-08 -V/T= 2.0070 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000019691 -0.000012593 -0.000005861 2 9 -0.000000267 -0.000002816 -0.000000610 3 9 -0.000001920 0.000001085 -0.000000208 4 8 0.000000455 0.000003593 -0.000000096 5 7 0.000003055 0.000004075 0.000008204 6 7 -0.000001452 -0.000004470 0.000004216 7 7 -0.000001930 -0.000000405 0.000003998 8 7 -0.000001210 -0.000000081 0.000003810 9 7 0.020416451 0.005870494 -0.009552482 10 6 0.000002602 -0.000003378 -0.000002779 11 6 0.000002434 -0.000001449 -0.000001581 12 6 0.000001999 -0.000005362 0.000000177 13 6 -0.000001437 0.000007576 0.000003064 14 6 0.000001351 0.000000694 -0.000001075 15 6 -0.000012723 -0.000008242 0.000015200 16 6 0.000000308 0.000001566 0.000000583 17 6 0.000000477 -0.000003098 0.000000048 18 6 -0.000006088 -0.000008274 0.000021943 19 6 -0.000000364 -0.000000566 -0.000000214 20 6 -0.000000932 0.000001859 0.000000598 21 6 -0.000000659 -0.000004911 0.000000673 22 6 0.000004749 0.000010701 -0.000016003 23 6 0.000001356 0.000000929 0.000000377 24 6 0.000056485 0.000016403 -0.000028090 25 6 -0.000001106 -0.000000012 0.000004866 26 6 -0.000093611 -0.000022795 -0.000001474 27 6 -0.000059663 -0.000018471 0.000067716 28 6 0.000007050 0.000079014 -0.000239155 29 6 0.000211601 -0.000013639 0.000138507 30 6 -0.000510701 -0.000144697 0.000234010 31 6 -0.019978681 -0.005740021 0.009346119 32 1 -0.000005847 0.000001460 -0.000005295 33 1 -0.000000427 -0.000000692 -0.000000176 34 1 0.000003545 -0.000003299 0.000001181 35 1 -0.000001219 0.000002552 -0.000002689 36 1 -0.000000828 -0.000000401 -0.000002750 37 1 0.000001607 0.000001139 -0.000003815 38 1 -0.000002976 -0.000000614 -0.000000302 39 1 -0.000000294 0.000003305 0.000000955 40 1 0.000000175 -0.000001457 -0.000000260 41 1 -0.000000653 0.000003112 0.000000579 42 1 0.000001029 -0.000002360 0.000003617 43 1 0.000000018 -0.000001879 -0.000004671 44 1 -0.000000536 0.000001067 0.000005827 45 1 -0.000010242 -0.000007669 0.000003362 46 1 -0.000007806 -0.000001086 0.000005041 47 1 0.000005861 -0.000001107 0.000001142 48 1 0.000000652 0.000005217 -0.000006229 ------------------------------------------------------------------- Cartesian Forces: Max 0.020416451 RMS 0.002716307 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.023292003 RMS 0.001444983 Search for a local minimum. Step number 264 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 63 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Use linear search instead of GDIIS. Skip linear search -- no minimum in search direction. Steepest descent instead of Quadratic search. Steepest descent step scaled to max of 0.05000. Iteration 1 RMS(Cart)= 0.00313749 RMS(Int)= 0.00000013 Iteration 2 RMS(Cart)= 0.00000036 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29785 -0.00001 0.00000 -0.00002 -0.00002 3.29783 R2 3.24212 0.00002 0.00000 0.00005 0.00005 3.24217 R3 2.55464 -0.00000 0.00000 -0.00000 -0.00000 2.55464 R4 2.53213 0.00000 0.00000 0.00000 0.00000 2.53214 R5 2.65869 0.00000 0.00000 0.00000 0.00000 2.65869 R6 1.83934 -0.00000 0.00000 -0.00000 -0.00000 1.83934 R7 2.54914 -0.00000 0.00000 -0.00000 -0.00000 2.54914 R8 2.74124 0.00000 0.00000 0.00001 0.00001 2.74125 R9 2.53557 -0.00000 0.00000 -0.00000 -0.00000 2.53557 R10 2.44880 0.00001 0.00000 0.00003 0.00003 2.44883 R11 2.60880 0.00001 0.00000 0.00002 0.00002 2.60882 R12 2.49833 0.00000 0.00000 0.00000 0.00000 2.49833 R13 2.49886 0.00000 0.00000 0.00000 0.00000 2.49886 R14 2.56132 -0.00000 0.00000 -0.00000 -0.00000 2.56132 R15 2.17104 0.02329 0.00000 0.05000 0.05000 2.22104 R16 2.93984 0.00000 0.00000 0.00000 0.00000 2.93984 R17 2.92474 -0.00000 0.00000 -0.00000 -0.00000 2.92473 R18 2.89469 0.00000 0.00000 0.00000 0.00000 2.89469 R19 2.89268 -0.00000 0.00000 -0.00000 -0.00000 2.89268 R20 2.84855 0.00000 0.00000 0.00001 0.00001 2.84856 R21 2.06948 0.00000 0.00000 0.00000 0.00000 2.06948 R22 2.06506 -0.00000 0.00000 -0.00000 -0.00000 2.06506 R23 2.05967 -0.00000 0.00000 -0.00000 -0.00000 2.05967 R24 2.63333 0.00000 0.00000 0.00000 0.00000 2.63333 R25 2.63704 -0.00000 0.00000 -0.00000 -0.00000 2.63704 R26 2.06065 -0.00000 0.00000 -0.00000 -0.00000 2.06065 R27 2.06427 0.00000 0.00000 0.00000 0.00000 2.06427 R28 2.06364 0.00000 0.00000 0.00000 0.00000 2.06364 R29 2.61507 0.00000 0.00000 0.00000 0.00000 2.61507 R30 2.63055 0.00000 0.00000 0.00000 0.00000 2.63055 R31 2.04781 0.00000 0.00000 0.00000 0.00000 2.04781 R32 2.58574 -0.00001 0.00000 -0.00002 -0.00002 2.58572 R33 2.78745 0.00004 0.00000 0.00009 0.00009 2.78755 R34 2.62053 -0.00000 0.00000 -0.00000 -0.00000 2.62053 R35 2.04592 0.00000 0.00000 0.00000 0.00000 2.04592 R36 2.61807 -0.00000 0.00000 -0.00000 -0.00000 2.61807 R37 2.04693 0.00000 0.00000 0.00000 0.00000 2.04693 R38 2.04313 -0.00000 0.00000 -0.00000 -0.00000 2.04313 R39 2.04066 -0.00000 0.00000 -0.00001 -0.00001 2.04065 R40 2.64792 -0.00007 0.00000 -0.00015 -0.00015 2.64777 R41 2.64704 -0.00007 0.00000 -0.00015 -0.00015 2.64689 R42 2.04175 0.00000 0.00000 0.00000 0.00000 2.04175 R43 2.61862 0.00009 0.00000 0.00019 0.00019 2.61881 R44 2.04953 0.00001 0.00000 0.00002 0.00002 2.04955 R45 2.62063 0.00009 0.00000 0.00019 0.00019 2.62082 R46 2.04768 0.00000 0.00000 0.00001 0.00001 2.04768 R47 2.64596 -0.00017 0.00000 -0.00037 -0.00037 2.64559 R48 2.04867 0.00001 0.00000 0.00001 0.00001 2.04869 R49 2.64400 -0.00018 0.00000 -0.00038 -0.00038 2.64362 R50 2.04885 0.00001 0.00000 0.00001 0.00001 2.04887 R51 2.71717 0.00050 0.00000 0.00107 0.00107 2.71824 A1 1.56070 -0.00000 0.00000 -0.00001 -0.00001 1.56069 A2 1.87635 -0.00000 0.00000 -0.00000 -0.00000 1.87635 A3 2.09758 0.00000 0.00000 0.00000 0.00000 2.09758 A4 1.91305 -0.00000 0.00000 -0.00000 -0.00000 1.91305 A5 2.26401 -0.00000 0.00000 -0.00000 -0.00000 2.26401 A6 1.95073 0.00001 0.00000 0.00003 0.00003 1.95075 A7 1.79294 0.00000 0.00000 0.00000 0.00000 1.79294 A8 1.79177 -0.00000 0.00000 -0.00000 -0.00000 1.79177 A9 1.87145 0.00000 0.00000 0.00000 0.00000 1.87145 A10 1.90141 0.00000 0.00000 0.00000 0.00000 1.90141 A11 1.92966 -0.00000 0.00000 -0.00000 -0.00000 1.92965 A12 1.92136 -0.00000 0.00000 -0.00000 -0.00000 1.92135 A13 1.91061 0.00000 0.00000 0.00000 0.00000 1.91061 A14 1.92854 0.00000 0.00000 0.00000 0.00000 1.92854 A15 1.94037 -0.00000 0.00000 -0.00000 -0.00000 1.94037 A16 1.94838 0.00000 0.00000 0.00000 0.00000 1.94838 A17 1.85788 -0.00000 0.00000 -0.00000 -0.00000 1.85788 A18 1.92056 0.00000 0.00000 0.00000 0.00000 1.92056 A19 1.91219 -0.00000 0.00000 -0.00000 -0.00000 1.91219 A20 1.88232 -0.00000 0.00000 -0.00000 -0.00000 1.88232 A21 1.92777 0.00000 0.00000 0.00000 0.00000 1.92777 A22 1.89949 0.00000 0.00000 0.00000 0.00000 1.89949 A23 1.87789 -0.00000 0.00000 -0.00000 -0.00000 1.87788 A24 1.89332 -0.00000 0.00000 -0.00000 -0.00000 1.89332 A25 1.95318 -0.00000 0.00000 -0.00000 -0.00000 1.95318 A26 1.91161 -0.00000 0.00000 -0.00000 -0.00000 1.91161 A27 2.13272 0.00000 0.00000 0.00000 0.00000 2.13273 A28 2.11511 -0.00000 0.00000 -0.00000 -0.00000 2.11511 A29 2.03535 -0.00000 0.00000 -0.00000 -0.00000 2.03535 A30 1.91672 -0.00000 0.00000 -0.00000 -0.00000 1.91672 A31 1.92914 0.00000 0.00000 0.00000 0.00000 1.92914 A32 1.91892 -0.00000 0.00000 -0.00000 -0.00000 1.91892 A33 1.90343 -0.00000 0.00000 -0.00000 -0.00000 1.90343 A34 1.89928 0.00000 0.00000 0.00000 0.00000 1.89928 A35 1.89592 -0.00000 0.00000 -0.00000 -0.00000 1.89592 A36 1.98867 -0.00000 0.00000 -0.00001 -0.00001 1.98866 A37 2.11414 -0.00000 0.00000 -0.00000 -0.00000 2.11414 A38 2.18037 0.00000 0.00000 0.00001 0.00001 2.18038 A39 2.07458 0.00000 0.00000 0.00000 0.00000 2.07458 A40 2.04855 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2.10991 A59 2.25182 -0.00001 0.00000 -0.00002 -0.00002 2.25180 A60 2.06681 0.00000 0.00000 0.00000 0.00000 2.06681 A61 2.08225 0.00000 0.00000 0.00000 0.00000 2.08225 A62 2.13413 -0.00000 0.00000 -0.00000 -0.00000 2.13413 A63 2.11847 0.00002 0.00000 0.00004 0.00004 2.11851 A64 2.08474 0.00003 0.00000 0.00007 0.00007 2.08481 A65 2.07998 -0.00005 0.00000 -0.00011 -0.00011 2.07987 A66 2.00136 -0.00000 0.00000 -0.00000 -0.00000 2.00136 A67 2.12466 0.00000 0.00000 0.00000 0.00000 2.12466 A68 2.15715 -0.00000 0.00000 -0.00000 -0.00000 2.15715 A69 2.10630 -0.00001 0.00000 -0.00001 -0.00001 2.10629 A70 2.09968 -0.00001 0.00000 -0.00002 -0.00002 2.09967 A71 2.07713 0.00001 0.00000 0.00003 0.00003 2.07716 A72 2.10536 -0.00001 0.00000 -0.00001 -0.00001 2.10534 A73 2.07630 -0.00001 0.00000 -0.00001 -0.00001 2.07629 A74 2.10152 0.00001 0.00000 0.00003 0.00003 2.10155 A75 2.08704 0.00005 0.00000 0.00011 0.00011 2.08715 A76 2.10303 -0.00003 0.00000 -0.00005 -0.00005 2.10297 A77 2.09310 -0.00003 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0.00000 0.00000 0.00000 0.00798 D104 -3.12066 0.00000 0.00000 0.00000 0.00000 -3.12065 D105 3.13511 -0.00000 0.00000 -0.00000 -0.00000 3.13511 D106 -0.00378 -0.00000 0.00000 -0.00000 -0.00000 -0.00379 D107 -0.00638 0.00000 0.00000 0.00000 0.00000 -0.00638 D108 3.13792 -0.00000 0.00000 -0.00000 -0.00000 3.13792 D109 -0.00426 -0.00000 0.00000 -0.00000 -0.00000 -0.00426 D110 -3.13942 0.00000 0.00000 0.00000 0.00000 -3.13942 D111 3.12453 -0.00000 0.00000 -0.00000 -0.00000 3.12453 D112 -0.01062 -0.00000 0.00000 -0.00000 -0.00000 -0.01062 D113 0.00110 -0.00000 0.00000 -0.00000 -0.00000 0.00110 D114 -3.13890 -0.00000 0.00000 -0.00000 -0.00000 -3.13890 D115 3.13995 -0.00000 0.00000 -0.00000 -0.00000 3.13995 D116 -0.00005 -0.00000 0.00000 -0.00000 -0.00000 -0.00005 D117 -0.00112 0.00000 0.00000 0.00000 0.00000 -0.00112 D118 -3.13965 0.00000 0.00000 0.00000 0.00000 -3.13965 D119 3.13407 -0.00000 0.00000 -0.00000 -0.00000 3.13407 D120 -0.00446 0.00000 0.00000 0.00000 0.00000 -0.00446 D121 0.00269 0.00000 0.00000 0.00000 0.00000 0.00269 D122 3.14122 -0.00000 0.00000 -0.00000 -0.00000 3.14122 D123 -3.14047 0.00000 0.00000 0.00000 0.00000 -3.14047 D124 -0.00195 -0.00000 0.00000 -0.00000 -0.00000 -0.00195 Item Value Threshold Converged? Maximum Force 0.023292 0.000002 NO RMS Force 0.001445 0.000001 NO Maximum Displacement 0.044401 0.000006 NO RMS Displacement 0.003138 0.000004 NO Predicted change in Energy=-7.323252D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.753894 -1.553066 2.612725 2 9 0 -3.555187 -0.920762 1.741803 3 9 0 -6.940153 -0.985150 -1.488022 4 8 0 -0.784383 0.305360 -1.223823 5 7 0 -2.200825 2.003602 0.785189 6 7 0 1.567989 -1.039140 0.239257 7 7 0 -1.991961 2.742606 -0.323825 8 7 0 -3.826109 3.466274 0.768403 9 7 0 8.709370 0.786914 -1.737378 10 6 0 -1.506615 -0.180471 -0.118486 11 6 0 -0.868242 -1.539803 0.287582 12 6 0 -1.385398 0.832442 1.045428 13 6 0 -2.976817 -0.397490 -0.489749 14 6 0 -0.781276 -2.489461 -0.909814 15 6 0 0.497057 -1.352209 0.898319 16 6 0 -3.934928 -0.762169 0.454107 17 6 0 -3.421465 -0.239125 -1.802959 18 6 0 2.666906 -0.933853 1.068205 19 6 0 -5.270633 -0.965663 0.154977 20 6 0 -4.753510 -0.434424 -2.156870 21 6 0 -3.303442 2.437731 1.414551 22 6 0 2.412575 -1.174739 2.390911 23 6 0 -5.653328 -0.794385 -1.166845 24 6 0 3.971694 -0.574752 0.481253 25 6 0 -2.990335 3.608567 -0.289102 26 6 0 5.155052 -0.658793 1.226769 27 6 0 4.032292 -0.140167 -0.848917 28 6 0 6.371936 -0.308652 0.663678 29 6 0 5.244990 0.210928 -1.422958 30 6 0 6.418236 0.128508 -0.665501 31 6 0 7.679059 0.490854 -1.255514 32 1 0 -1.521454 -1.972982 1.052412 33 1 0 -0.340493 1.141448 1.128265 34 1 0 -1.715126 0.405200 1.992365 35 1 0 -0.120128 -2.068788 -1.668096 36 1 0 -1.770108 -2.647024 -1.346449 37 1 0 -0.382712 -3.454992 -0.591339 38 1 0 -1.022593 1.241851 -1.340535 39 1 0 -2.695740 0.035920 -2.559255 40 1 0 -5.980847 -1.244345 0.923141 41 1 0 -5.095940 -0.312486 -3.177250 42 1 0 -3.671783 1.983438 2.323885 43 1 0 3.091232 -1.143938 3.230306 44 1 0 -3.111922 4.366493 -1.049456 45 1 0 5.131960 -1.011451 2.252147 46 1 0 3.115550 -0.079713 -1.423454 47 1 0 7.285932 -0.376774 1.242713 48 1 0 5.289328 0.549446 -2.452016 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.441451 0.000000 3 F 8.737105 4.679093 0.000000 4 O 4.532014 4.239772 6.295134 0.000000 5 N 4.971935 3.361742 6.046598 2.987718 0.000000 6 N 2.561294 5.340280 8.681871 3.079276 4.874452 7 N 5.883523 4.486731 6.303659 2.865032 1.348949 8 N 7.040719 4.501887 5.882507 4.817928 2.186604 9 N 9.364214 12.862356 15.751506 9.519821 11.263926 10 C 3.801767 2.864498 5.660960 1.406919 2.463479 11 C 2.835100 3.117314 6.350473 2.386630 3.818260 12 C 3.567021 2.875178 6.370033 2.405938 1.450607 13 C 4.987876 2.363927 4.129156 2.416532 2.827167 14 C 3.954980 4.145657 6.366242 2.812408 5.007571 15 C 1.745136 4.161526 7.819300 2.982132 4.307300 16 C 5.222088 1.351857 3.585102 3.725722 3.281191 17 C 6.217582 3.612180 3.610666 2.754280 3.635696 18 C 2.535466 6.258462 9.941454 4.324400 5.692411 19 C 6.533031 2.337261 2.342460 4.862410 4.317108 20 C 7.371018 4.107573 2.352034 4.143890 4.595202 21 C 5.815846 3.383776 5.776392 4.225362 1.341763 22 C 1.715680 6.008330 10.126973 5.047528 5.827834 23 C 7.477516 3.588649 1.339949 4.991924 4.853755 24 C 3.981773 7.639545 11.095714 5.128563 6.696289 25 C 7.005877 4.995844 6.175816 4.080577 2.086466 26 C 4.700085 8.729384 12.400427 6.497068 7.835322 27 C 4.972640 8.055494 11.023475 4.851743 6.791009 28 C 6.075340 10.004239 13.501821 7.426478 8.879950 29 C 6.290339 9.420167 12.243878 6.033400 7.970555 30 C 6.757162 10.313353 13.429942 7.226391 8.939166 31 C 8.191386 11.712594 14.695374 8.465534 10.201225 32 H 2.790719 2.391338 6.065634 3.303841 4.043040 33 H 3.265228 3.868254 7.410997 2.535429 2.078905 34 H 3.211808 2.281837 6.430169 3.349645 2.061084 35 H 4.399467 4.974435 6.907926 2.505033 5.189630 36 H 4.821036 3.962800 5.432424 3.115006 5.133977 37 H 3.895539 4.682998 7.064289 3.834270 5.915793 38 H 5.157106 4.537812 6.324460 0.973335 2.546997 39 H 6.416715 4.489208 4.495015 2.347181 3.911779 40 H 6.950304 2.580453 2.607903 5.832176 4.985654 41 H 8.323665 5.190472 2.589805 4.773587 5.426497 42 H 5.672469 2.964252 5.833128 4.872295 2.128782 43 H 2.451927 6.814715 11.086772 6.079484 6.625064 44 H 7.962241 5.995220 6.594526 4.684084 3.127183 45 H 4.426153 8.702597 12.638254 6.987094 8.063017 46 H 4.902952 7.431349 10.096591 3.923980 6.122267 47 H 6.777029 10.866226 14.498570 8.466351 9.791531 48 H 7.116343 9.898236 12.363029 6.201452 8.288333 6 7 8 9 10 6 N 0.000000 7 N 5.224166 0.000000 8 N 7.048052 2.254053 0.000000 9 N 7.631571 10.970021 13.061246 0.000000 10 C 3.212240 2.970202 4.411957 10.388600 0.000000 11 C 2.487613 4.469406 5.834464 10.062044 1.555697 12 C 3.588206 2.427241 3.601511 10.471409 1.547703 13 C 4.647410 3.295098 4.151255 11.812127 1.531805 14 C 2.990458 5.402191 6.896245 10.074317 2.546321 15 C 1.295866 4.945337 6.474907 8.886215 2.534081 16 C 5.514070 4.082125 4.241504 12.925964 2.561823 17 C 5.450258 3.622434 4.528312 12.174326 2.550987 18 C 1.380528 6.095829 7.849219 6.880676 4.403873 19 C 6.839536 4.972947 4.701596 14.215943 3.854756 20 C 6.787375 4.591266 4.963138 13.524673 3.842112 21 C 6.099245 2.198836 1.322342 12.528667 3.526155 22 C 2.315454 6.489632 7.943092 7.780776 4.758749 23 C 7.361008 5.160096 5.023657 14.460744 4.321015 24 C 2.460085 6.871550 8.787382 5.405740 5.525126 25 C 6.531360 1.322061 1.355390 12.121977 4.072757 26 C 3.739902 8.065585 9.893813 4.848650 6.812952 27 C 2.839906 6.699084 8.796397 4.850144 5.587007 28 C 4.877669 8.957684 10.874794 3.525469 7.918319 29 C 4.224449 7.745382 9.883530 3.525982 6.887599 30 C 5.070196 8.813721 10.869378 2.613754 7.949715 31 C 6.474597 9.973318 12.054802 1.175323 9.280093 32 H 3.328354 4.934792 5.914186 10.957633 2.141102 33 H 3.031106 2.720224 4.205215 9.499349 2.159097 34 H 3.992287 3.302248 3.914652 11.078213 2.200496 35 H 2.747345 5.334822 7.092794 9.280079 2.808804 36 H 4.030217 5.490272 6.787647 11.034683 2.767888 37 H 3.214259 6.408702 7.849191 10.098175 3.494171 38 H 3.796022 2.055635 4.153959 9.750670 1.936668 39 H 5.212178 3.580307 4.911045 11.459320 2.723636 40 H 7.582527 5.775976 5.182351 15.066746 4.715460 41 H 7.523861 5.206755 5.608892 13.923666 4.717702 42 H 6.398192 3.226222 2.154564 13.085048 3.916073 43 H 3.358219 7.319558 8.669754 7.744000 5.769132 44 H 7.265206 2.101871 2.150597 12.370512 4.911069 45 H 4.093212 8.454515 10.124155 5.652282 7.097965 46 H 2.465776 5.938126 8.097215 5.669251 4.803906 47 H 5.842990 9.912814 11.767389 3.501611 8.899455 48 H 4.859519 7.896602 10.098028 3.501969 7.222395 11 12 13 14 15 11 C 0.000000 12 C 2.543488 0.000000 13 C 2.520954 2.530241 0.000000 14 C 1.530742 3.901664 3.061567 0.000000 15 C 1.507393 2.887556 3.860832 2.489342 0.000000 16 C 3.168124 3.064727 1.393496 3.845691 4.493102 17 C 3.546980 3.661575 1.395461 3.582222 4.887808 18 C 3.670670 4.420575 5.879329 4.268775 2.216332 19 C 4.441652 4.372773 2.449508 4.859019 5.828227 20 C 4.721495 4.817037 2.436657 4.642948 6.143693 21 C 4.798024 2.528260 3.430965 6.003434 5.392025 22 C 3.914208 4.501521 6.160183 4.777444 2.434858 23 C 5.056486 5.075032 2.789211 5.164904 6.511782 24 C 4.939010 5.567488 7.018267 5.309606 3.584897 25 C 5.598353 3.473279 4.011102 6.515457 6.179092 26 C 6.159410 6.710749 8.315167 6.569348 4.720765 27 C 5.221670 5.821158 7.023021 5.356616 4.125501 28 C 7.353730 7.850099 9.420056 7.642005 5.971454 29 C 6.585029 7.102200 8.296936 6.623542 5.511315 30 C 7.535542 8.019944 9.411407 7.664622 6.300668 31 C 8.919701 9.358173 10.720226 8.976584 7.721206 32 H 1.095124 2.808730 2.641688 2.159848 2.117426 33 H 2.859086 1.092782 3.454924 4.187070 2.640586 34 H 2.721496 1.089929 2.897770 4.204020 3.029716 35 H 2.159669 4.169083 3.513176 1.090447 2.735121 36 H 2.170105 4.239784 2.692672 1.092367 3.443191 37 H 2.162450 4.697497 4.010986 1.092030 2.723007 38 H 3.226793 2.447870 2.688916 3.763834 3.748460 39 H 3.731907 3.917293 2.133003 3.572587 4.906696 40 H 5.160422 5.044418 3.426021 5.652041 6.478849 41 H 5.602213 5.736724 3.423532 5.338240 6.998064 42 H 4.941619 2.861259 3.750778 6.230463 5.526121 43 H 4.949119 5.359103 7.156620 5.826436 3.494465 44 H 6.458026 4.456337 4.798652 7.242618 7.037195 45 H 6.335700 6.879830 8.581795 6.866504 4.840588 46 H 4.574943 5.214014 6.171687 4.610420 3.723759 47 H 8.291892 8.757459 10.407971 8.612588 6.867234 48 H 7.055921 7.540834 8.548470 6.961723 6.148731 16 17 18 19 20 16 C 0.000000 17 C 2.373092 0.000000 18 C 6.632556 6.767162 0.000000 19 C 1.383834 2.789408 7.989964 0.000000 20 C 2.755847 1.392027 8.106362 2.427812 0.000000 21 C 3.400087 4.187106 6.865318 4.127888 4.806976 22 C 6.649227 7.245684 1.368306 8.004674 8.519575 23 C 2.362503 2.386246 8.616333 1.386725 1.385422 24 C 7.908890 7.745261 1.475106 9.256343 9.116391 25 C 4.532985 4.157207 7.381073 5.130356 4.789898 26 C 9.123346 9.105603 2.508321 10.485124 10.472773 27 C 8.096997 7.515216 2.483862 9.393278 8.887499 28 C 10.318965 10.099496 3.779122 11.672183 11.478103 29 C 9.420254 8.686448 3.763367 10.698251 10.046149 30 C 10.451547 9.912047 4.266946 11.768605 11.284901 31 C 11.805828 11.137962 5.705361 13.107459 12.499494 32 H 2.765663 3.843103 4.315368 3.984523 4.807581 33 H 4.122889 4.471067 3.654440 5.449173 5.722779 34 H 2.942196 4.210847 4.674327 4.230472 5.210845 35 H 4.556720 3.776861 4.067306 5.573884 4.937436 36 H 3.388381 2.955226 5.334098 4.163524 3.801719 37 H 4.578481 4.587356 4.290734 5.535839 5.538826 38 H 3.964660 2.856870 4.914074 5.015528 4.170856 39 H 3.354531 1.083656 6.546517 3.873022 2.148849 40 H 2.153664 3.872018 8.654540 1.082655 3.413033 41 H 3.838869 2.167470 8.869710 3.400132 1.083191 42 H 3.332218 4.693962 7.089873 3.994706 5.205128 43 H 7.564388 8.280559 2.213340 8.911242 9.542802 44 H 5.407514 4.677103 8.122377 5.877293 5.193263 45 H 9.246813 9.497444 2.735733 10.611982 10.839507 46 H 7.328044 6.549962 2.671928 8.579302 7.911121 47 H 11.255138 11.132987 4.655770 12.617341 12.510342 48 H 9.759754 8.770464 4.633490 10.982020 10.095232 21 22 23 24 25 21 C 0.000000 22 C 6.831989 0.000000 23 C 4.757325 8.823893 0.000000 24 C 7.929294 2.537249 9.767575 0.000000 25 C 2.090771 7.697657 5.219957 8.158643 0.000000 26 C 9.009431 3.023674 11.071082 1.401140 9.319633 27 C 8.098262 3.767002 9.712894 1.400674 7.980206 28 C 10.085602 4.405676 12.173484 2.421827 10.193356 29 C 9.278243 4.948560 10.947583 2.421693 8.980543 30 C 10.206378 5.204366 12.117167 2.791986 10.038611 31 C 11.468867 6.618646 13.394486 4.230417 11.157512 32 H 4.770851 4.231472 4.835967 5.697013 5.925450 33 H 3.246748 3.812923 6.102556 4.686035 3.888093 34 H 2.643445 4.437675 5.189321 5.965207 4.134345 35 H 6.320199 4.867180 5.700145 4.857454 6.509384 36 H 5.985730 5.799166 4.306266 6.372057 6.460601 37 H 6.875932 4.680491 5.932068 5.329831 7.535576 38 H 3.771326 5.618183 5.061633 5.617995 3.252516 39 H 4.682855 7.215589 3.372764 7.353386 4.243135 40 H 4.579046 8.521075 2.162816 9.984823 5.827817 41 H 5.644588 9.387528 2.141176 9.781381 5.305623 42 H 1.081179 6.855508 4.881395 8.268154 3.151685 43 H 7.550972 1.079865 9.794104 2.942190 8.482806 44 H 3.134985 8.547598 5.753884 8.771351 1.080450 45 H 9.151744 2.727815 11.316318 2.161710 9.683707 46 H 7.456223 4.030215 8.801695 2.146149 7.223019 47 H 10.958368 5.069982 13.168327 3.406345 11.127941 48 H 9.609977 5.890880 11.099517 3.406472 9.087863 26 27 28 29 30 26 C 0.000000 27 C 2.416203 0.000000 28 C 1.385812 2.791104 0.000000 29 C 2.790262 1.386877 2.427760 0.000000 30 C 2.407522 2.408020 1.399989 1.398943 0.000000 31 C 3.722100 3.723227 2.455826 2.455828 1.438431 32 H 6.806852 6.149663 8.076306 7.528724 8.390839 33 H 5.783735 4.967196 6.882974 6.210654 7.065697 34 H 6.994109 6.434526 8.226516 7.755346 8.561098 35 H 6.180280 4.651153 7.119139 5.834526 6.970188 36 H 7.650645 6.340325 8.706404 7.575312 8.672731 37 H 6.464602 5.526904 7.556440 6.767688 7.687644 38 H 6.954625 5.263414 7.816648 6.352338 7.553883 39 H 8.743657 6.944255 9.629578 8.023527 9.309105 40 H 11.155416 10.228506 12.390887 11.560338 12.575602 41 H 11.162354 9.422072 12.094003 10.501730 11.793202 42 H 9.278905 8.598206 10.434858 9.833080 10.685770 43 H 2.916998 4.305022 4.248329 5.303509 5.278768 44 H 9.938690 8.449260 10.711460 9.340567 10.437043 45 H 1.084574 3.403675 2.134175 3.874711 3.386249 46 H 3.393904 1.083588 3.874607 2.149183 3.394935 47 H 2.149521 3.875187 1.084118 3.408320 2.156266 48 H 3.874446 2.150729 3.408213 1.084214 2.154822 31 32 33 34 35 31 C 0.000000 32 H 9.800329 0.000000 33 H 8.391597 3.331681 0.000000 34 H 9.940159 2.564522 1.782791 0.000000 35 H 8.218839 3.061708 4.263075 4.697192 0.000000 36 H 9.956973 2.504136 4.745580 4.524023 1.777709 37 H 9.000166 2.488976 4.907757 4.832384 1.774801 38 H 8.734414 4.038590 2.563263 3.505398 3.447038 39 H 10.466287 4.296367 4.513001 4.670677 3.443506 40 H 13.940964 4.520376 6.127615 4.696873 6.460823 41 H 12.943686 5.781370 6.577663 6.218513 5.488246 42 H 11.995063 4.679083 3.638124 2.535596 6.706020 43 H 6.621426 5.167922 4.627992 5.199366 5.929800 44 H 11.467708 6.865594 4.777468 5.186092 7.123650 45 H 4.587845 6.828750 5.987138 6.996926 6.638576 46 H 4.602104 5.587145 4.466178 5.936194 3.806032 47 H 2.673661 8.952885 7.776919 9.066009 8.135444 48 H 2.673175 8.064144 6.698042 8.296729 6.060685 36 37 38 39 40 36 H 0.000000 37 H 1.774224 0.000000 38 H 3.960072 4.799071 0.000000 39 H 3.086403 4.627014 2.395614 0.000000 40 H 4.984864 6.206425 5.990799 4.955611 0.000000 41 H 4.456799 6.227101 4.730923 2.502851 4.297049 42 H 6.207165 6.992355 4.582154 5.347013 4.208614 43 H 6.843873 5.658112 6.596071 8.270437 9.361395 44 H 7.146894 8.296631 3.770067 4.605058 6.603284 45 H 7.953838 6.668427 7.474173 9.247673 11.194417 46 H 5.519663 4.931811 4.344841 5.922374 9.466114 47 H 9.688636 8.464472 8.850125 10.689203 13.298956 48 H 7.827857 7.188163 6.446330 8.002283 11.900681 41 42 43 44 45 41 H 0.000000 42 H 6.128783 0.000000 43 H 10.429663 7.506028 0.000000 44 H 5.509689 4.167952 9.335970 0.000000 45 H 11.600726 9.299484 2.266918 10.381929 0.000000 46 H 8.399914 8.022907 4.773956 7.660942 4.294658 47 H 13.147279 11.261042 4.704740 11.656243 2.461985 48 H 10.446180 10.255101 6.323604 9.333704 4.958862 46 47 48 46 H 0.000000 47 H 4.958707 0.000000 48 H 2.485778 4.300620 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2892942 0.0617386 0.0598292 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3107.4398860511 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : TetraHydroFuran, Eps= 7.425700 Eps(inf)= 1.974025 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-44069.chk" B after Tr= 0.000428 0.000145 -0.000221 Rot= 1.000000 -0.000005 -0.000012 -0.000010 Ang= -0.00 deg. ExpMin= 1.17D-01 ExpMax= 2.19D+04 ExpMxC= 3.30D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 1009 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 1009 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= 41359107. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 2813. Iteration 1 A*A^-1 deviation from orthogonality is 2.10D-15 for 3387 2670. Iteration 1 A^-1*A deviation from unit magnitude is 3.44D-15 for 2109. Iteration 1 A^-1*A deviation from orthogonality is 2.83D-15 for 1472 492. Error on total polarization charges = 0.00946 SCF Done: E(RM062X) = -1794.87932472 A.U. after 10 cycles NFock= 10 Conv=0.84D-08 -V/T= 2.0070 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000038676 0.000000862 0.000002655 2 9 0.000001999 -0.000002994 -0.000000141 3 9 0.000002780 0.000001664 0.000001041 4 8 0.000003797 -0.000002156 0.000004802 5 7 0.000005455 0.000001087 0.000009223 6 7 0.000003377 0.000006410 -0.000011971 7 7 0.000000145 -0.000000842 0.000001093 8 7 0.000001020 -0.000003967 0.000006075 9 7 -0.035992040 -0.010339034 0.016834282 10 6 0.000001011 0.000003574 -0.000004852 11 6 -0.000001308 -0.000002149 -0.000003956 12 6 -0.000001315 -0.000001618 -0.000001004 13 6 -0.000002348 0.000004110 0.000004715 14 6 0.000006094 -0.000002805 -0.000001650 15 6 0.000019510 0.000001763 -0.000019148 16 6 -0.000001734 0.000001669 -0.000000033 17 6 0.000000780 -0.000002923 -0.000001441 18 6 0.000013498 0.000001753 -0.000043702 19 6 0.000000841 -0.000000353 0.000000345 20 6 0.000000625 0.000002461 0.000000235 21 6 -0.000004673 -0.000002633 0.000002303 22 6 -0.000011907 -0.000003054 0.000027350 23 6 -0.000002671 0.000000333 -0.000000211 24 6 -0.000100210 -0.000023462 0.000046861 25 6 0.000000324 -0.000000654 0.000004134 26 6 0.000168507 0.000018142 -0.000007568 27 6 0.000101820 0.000057584 -0.000114577 28 6 -0.000012372 -0.000137725 0.000418169 29 6 -0.000373764 0.000029453 -0.000246100 30 6 0.000899878 0.000257909 -0.000414828 31 6 0.035218593 0.010121900 -0.016474255 32 1 -0.000004405 0.000001619 -0.000004726 33 1 0.000000171 0.000001706 -0.000000280 34 1 0.000001921 -0.000003038 0.000001985 35 1 -0.000001682 0.000002888 -0.000003350 36 1 0.000000633 0.000001446 -0.000000020 37 1 0.000001094 0.000000984 -0.000004572 38 1 -0.000003793 0.000002343 -0.000000626 39 1 -0.000000958 0.000003164 0.000000408 40 1 0.000000348 -0.000001413 -0.000000193 41 1 -0.000000307 0.000003186 0.000000755 42 1 0.000000665 -0.000002199 0.000003844 43 1 0.000001670 -0.000003552 0.000003337 44 1 -0.000000402 0.000000924 0.000005796 45 1 0.000019645 0.000002246 -0.000013103 46 1 0.000013116 0.000005982 -0.000010863 47 1 -0.000009532 -0.000000840 -0.000006760 48 1 -0.000002576 0.000000248 0.000010521 ------------------------------------------------------------------- Cartesian Forces: Max 0.035992040 RMS 0.004788178 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.041058039 RMS 0.002547145 Search for a local minimum. Step number 265 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 63 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Use linear search instead of GDIIS. Skip linear search -- no minimum in search direction. Steepest descent instead of Quadratic search. Steepest descent step scaled to max of 0.05000. Iteration 1 RMS(Cart)= 0.00313853 RMS(Int)= 0.00000014 Iteration 2 RMS(Cart)= 0.00000029 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29783 0.00002 0.00000 0.00002 0.00002 3.29785 R2 3.24217 -0.00004 0.00000 -0.00005 -0.00005 3.24212 R3 2.55464 0.00000 0.00000 0.00000 0.00000 2.55464 R4 2.53214 -0.00000 0.00000 -0.00000 -0.00000 2.53213 R5 2.65869 -0.00000 0.00000 -0.00000 -0.00000 2.65869 R6 1.83934 0.00000 0.00000 0.00000 0.00000 1.83934 R7 2.54914 0.00000 0.00000 0.00000 0.00000 2.54914 R8 2.74125 -0.00000 0.00000 -0.00001 -0.00001 2.74124 R9 2.53557 0.00000 0.00000 0.00000 0.00000 2.53557 R10 2.44883 -0.00002 0.00000 -0.00003 -0.00003 2.44880 R11 2.60882 -0.00002 0.00000 -0.00002 -0.00002 2.60880 R12 2.49833 -0.00000 0.00000 -0.00000 -0.00000 2.49833 R13 2.49886 -0.00000 0.00000 -0.00000 -0.00000 2.49886 R14 2.56132 0.00000 0.00000 0.00000 0.00000 2.56132 R15 2.22104 -0.04106 0.00000 -0.05000 -0.05000 2.17104 R16 2.93984 -0.00000 0.00000 -0.00000 -0.00000 2.93984 R17 2.92473 0.00000 0.00000 0.00000 0.00000 2.92474 R18 2.89469 -0.00000 0.00000 -0.00000 -0.00000 2.89469 R19 2.89268 0.00000 0.00000 0.00000 0.00000 2.89268 R20 2.84856 -0.00000 0.00000 -0.00001 -0.00001 2.84855 R21 2.06948 -0.00000 0.00000 -0.00000 -0.00000 2.06948 R22 2.06506 0.00000 0.00000 0.00000 0.00000 2.06506 R23 2.05967 0.00000 0.00000 0.00000 0.00000 2.05967 R24 2.63333 -0.00000 0.00000 -0.00000 -0.00000 2.63332 R25 2.63704 0.00000 0.00000 0.00000 0.00000 2.63704 R26 2.06065 0.00000 0.00000 0.00000 0.00000 2.06065 R27 2.06427 -0.00000 0.00000 -0.00000 -0.00000 2.06427 R28 2.06364 -0.00000 0.00000 -0.00000 -0.00000 2.06364 R29 2.61507 -0.00000 0.00000 -0.00000 -0.00000 2.61507 R30 2.63055 -0.00000 0.00000 -0.00000 -0.00000 2.63055 R31 2.04781 -0.00000 0.00000 -0.00000 -0.00000 2.04781 R32 2.58572 0.00001 0.00000 0.00002 0.00002 2.58574 R33 2.78755 -0.00008 0.00000 -0.00010 -0.00010 2.78745 R34 2.62053 0.00000 0.00000 0.00000 0.00000 2.62053 R35 2.04592 -0.00000 0.00000 -0.00000 -0.00000 2.04592 R36 2.61807 0.00000 0.00000 0.00000 0.00000 2.61807 R37 2.04693 -0.00000 0.00000 -0.00000 -0.00000 2.04693 R38 2.04313 0.00000 0.00000 0.00000 0.00000 2.04313 R39 2.04065 0.00000 0.00000 0.00001 0.00001 2.04066 R40 2.64777 0.00013 0.00000 0.00015 0.00015 2.64792 R41 2.64689 0.00012 0.00000 0.00015 0.00015 2.64704 R42 2.04175 -0.00000 0.00000 -0.00000 -0.00000 2.04175 R43 2.61881 -0.00016 0.00000 -0.00019 -0.00019 2.61862 R44 2.04955 -0.00001 0.00000 -0.00002 -0.00002 2.04953 R45 2.62082 -0.00015 0.00000 -0.00019 -0.00019 2.62063 R46 2.04768 -0.00001 0.00000 -0.00001 -0.00001 2.04768 R47 2.64559 0.00030 0.00000 0.00037 0.00037 2.64596 R48 2.04869 -0.00001 0.00000 -0.00001 -0.00001 2.04867 R49 2.64362 0.00031 0.00000 0.00038 0.00038 2.64400 R50 2.04887 -0.00001 0.00000 -0.00001 -0.00001 2.04885 R51 2.71824 -0.00088 0.00000 -0.00107 -0.00107 2.71717 A1 1.56069 0.00000 0.00000 0.00001 0.00001 1.56070 A2 1.87635 -0.00000 0.00000 -0.00000 -0.00000 1.87634 A3 2.09758 -0.00000 0.00000 -0.00000 -0.00000 2.09758 A4 1.91305 0.00000 0.00000 0.00000 0.00000 1.91305 A5 2.26401 0.00000 0.00000 0.00000 0.00000 2.26401 A6 1.95075 -0.00002 0.00000 -0.00003 -0.00003 1.95073 A7 1.79294 -0.00000 0.00000 -0.00000 -0.00000 1.79294 A8 1.79177 0.00000 0.00000 0.00000 0.00000 1.79177 A9 1.87145 -0.00000 0.00000 -0.00000 -0.00000 1.87145 A10 1.90141 -0.00000 0.00000 -0.00000 -0.00000 1.90141 A11 1.92965 0.00000 0.00000 0.00000 0.00000 1.92966 A12 1.92135 0.00000 0.00000 0.00000 0.00000 1.92136 A13 1.91061 -0.00000 0.00000 -0.00000 -0.00000 1.91061 A14 1.92854 -0.00000 0.00000 -0.00000 -0.00000 1.92854 A15 1.94037 0.00000 0.00000 0.00000 0.00000 1.94037 A16 1.94838 -0.00000 0.00000 -0.00000 -0.00000 1.94838 A17 1.85788 0.00000 0.00000 0.00000 0.00000 1.85788 A18 1.92056 -0.00000 0.00000 -0.00000 -0.00000 1.92056 A19 1.91219 -0.00000 0.00000 -0.00000 -0.00000 1.91219 A20 1.88232 0.00000 0.00000 0.00000 0.00000 1.88232 A21 1.92777 -0.00000 0.00000 -0.00000 -0.00000 1.92777 A22 1.89949 -0.00000 0.00000 -0.00000 -0.00000 1.89949 A23 1.87788 0.00000 0.00000 0.00000 0.00000 1.87789 A24 1.89332 0.00000 0.00000 0.00000 0.00000 1.89332 A25 1.95318 0.00000 0.00000 0.00000 0.00000 1.95318 A26 1.91161 -0.00000 0.00000 -0.00000 -0.00000 1.91161 A27 2.13273 -0.00000 0.00000 -0.00000 -0.00000 2.13272 A28 2.11511 0.00000 0.00000 0.00000 0.00000 2.11511 A29 2.03535 0.00000 0.00000 0.00000 0.00000 2.03535 A30 1.91672 0.00000 0.00000 0.00000 0.00000 1.91672 A31 1.92914 -0.00000 0.00000 -0.00000 -0.00000 1.92914 A32 1.91892 0.00000 0.00000 0.00000 0.00000 1.91892 A33 1.90343 0.00000 0.00000 0.00000 0.00000 1.90343 A34 1.89928 -0.00000 0.00000 -0.00000 -0.00000 1.89928 A35 1.89592 0.00000 0.00000 0.00000 0.00000 1.89592 A36 1.98866 0.00001 0.00000 0.00001 0.00001 1.98867 A37 2.11414 0.00000 0.00000 0.00000 0.00000 2.11414 A38 2.18038 -0.00001 0.00000 -0.00001 -0.00001 2.18037 A39 2.07458 -0.00000 0.00000 -0.00000 -0.00000 2.07458 A40 2.04855 0.00000 0.00000 0.00000 0.00000 2.04855 A41 2.16002 -0.00000 0.00000 -0.00000 -0.00000 2.16002 A42 2.12733 -0.00000 0.00000 -0.00000 -0.00000 2.12733 A43 2.06257 0.00000 0.00000 0.00000 0.00000 2.06257 A44 2.09326 0.00000 0.00000 0.00000 0.00000 2.09326 A45 2.00321 0.00003 0.00000 0.00004 0.00004 2.00325 A46 2.07573 -0.00002 0.00000 -0.00003 -0.00003 2.07570 A47 2.20423 -0.00001 0.00000 -0.00001 -0.00001 2.20421 A48 2.04233 -0.00000 0.00000 -0.00000 -0.00000 2.04233 A49 2.11491 0.00000 0.00000 0.00000 0.00000 2.11491 A50 2.12595 0.00000 0.00000 0.00000 0.00000 2.12595 A51 2.06721 -0.00000 0.00000 -0.00000 -0.00000 2.06721 A52 2.12494 -0.00000 0.00000 -0.00000 -0.00000 2.12494 A53 2.09104 0.00000 0.00000 0.00000 0.00000 2.09104 A54 1.92546 -0.00000 0.00000 -0.00000 -0.00000 1.92546 A55 2.13947 0.00000 0.00000 0.00000 0.00000 2.13947 A56 2.21823 0.00000 0.00000 0.00000 0.00000 2.21823 A57 1.92143 -0.00002 0.00000 -0.00002 -0.00002 1.92141 A58 2.10991 0.00001 0.00000 0.00001 0.00001 2.10992 A59 2.25180 0.00001 0.00000 0.00002 0.00002 2.25182 A60 2.06681 -0.00000 0.00000 -0.00000 -0.00000 2.06680 A61 2.08225 -0.00000 0.00000 -0.00000 -0.00000 2.08225 A62 2.13413 0.00000 0.00000 0.00000 0.00000 2.13413 A63 2.11851 -0.00004 0.00000 -0.00004 -0.00004 2.11846 A64 2.08481 -0.00006 0.00000 -0.00007 -0.00007 2.08474 A65 2.07987 0.00009 0.00000 0.00011 0.00011 2.07998 A66 2.00136 0.00000 0.00000 0.00000 0.00000 2.00136 A67 2.12466 -0.00000 0.00000 -0.00000 -0.00000 2.12466 A68 2.15715 0.00000 0.00000 0.00000 0.00000 2.15715 A69 2.10629 0.00001 0.00000 0.00001 0.00001 2.10630 A70 2.09967 0.00001 0.00000 0.00002 0.00002 2.09968 A71 2.07716 -0.00002 0.00000 -0.00003 -0.00003 2.07713 A72 2.10534 0.00001 0.00000 0.00001 0.00001 2.10536 A73 2.07629 0.00001 0.00000 0.00001 0.00001 2.07630 A74 2.10155 -0.00002 0.00000 -0.00003 -0.00003 2.10153 A75 2.08715 -0.00009 0.00000 -0.00011 -0.00011 2.08704 A76 2.10297 0.00004 0.00000 0.00005 0.00005 2.10303 A77 2.09305 0.00005 0.00000 0.00006 0.00006 2.09310 A78 2.08784 -0.00009 0.00000 -0.00011 -0.00011 2.08772 A79 2.10325 0.00005 0.00000 0.00005 0.00005 2.10331 A80 2.09209 0.00005 0.00000 0.00006 0.00006 2.09215 A81 2.09986 0.00007 0.00000 0.00009 0.00009 2.09995 A82 2.09103 -0.00004 0.00000 -0.00005 -0.00005 2.09098 A83 2.09230 -0.00003 0.00000 -0.00004 -0.00004 2.09225 A84 3.14138 -0.00000 0.00000 -0.00000 -0.00000 3.14138 A85 3.14154 -0.00000 0.00000 -0.00000 -0.00000 3.14154 D1 0.00632 -0.00000 0.00000 -0.00000 -0.00000 0.00632 D2 -3.13700 -0.00000 0.00000 -0.00000 -0.00000 -3.13700 D3 -0.00627 0.00000 0.00000 0.00000 0.00000 -0.00626 D4 3.12696 -0.00000 0.00000 -0.00000 -0.00000 3.12695 D5 -2.89497 -0.00000 0.00000 -0.00000 -0.00000 -2.89497 D6 -0.81603 -0.00000 0.00000 -0.00000 -0.00000 -0.81603 D7 1.30646 -0.00000 0.00000 -0.00000 -0.00000 1.30646 D8 3.02898 -0.00000 0.00000 -0.00000 -0.00000 3.02898 D9 0.01433 0.00000 0.00000 0.00000 0.00000 0.01433 D10 -1.02088 0.00000 0.00000 0.00000 0.00000 -1.02088 D11 1.05585 0.00000 0.00000 0.00000 0.00000 1.05585 D12 3.12576 0.00000 0.00000 0.00000 0.00000 3.12576 D13 1.96505 -0.00000 0.00000 -0.00000 -0.00000 1.96505 D14 -2.24141 -0.00000 0.00000 -0.00000 -0.00000 -2.24142 D15 -0.17150 -0.00000 0.00000 -0.00000 -0.00000 -0.17150 D16 -0.02019 -0.00000 0.00000 -0.00000 -0.00000 -0.02019 D17 3.12804 -0.00000 0.00000 -0.00000 -0.00000 3.12804 D18 -3.01903 0.00000 0.00000 0.00000 0.00000 -3.01903 D19 0.12921 0.00000 0.00000 0.00000 0.00000 0.12921 D20 -0.00443 0.00000 0.00000 0.00000 0.00000 -0.00443 D21 3.13896 0.00000 0.00000 0.00000 0.00000 3.13896 D22 -0.00061 -0.00000 0.00000 -0.00000 -0.00000 -0.00061 D23 -3.13508 0.00000 0.00000 0.00000 0.00000 -3.13508 D24 -0.00425 -0.00000 0.00000 -0.00000 -0.00000 -0.00425 D25 3.13203 -0.00000 0.00000 -0.00000 -0.00000 3.13203 D26 0.01623 0.00000 0.00000 0.00000 0.00000 0.01623 D27 -3.13238 -0.00000 0.00000 -0.00000 -0.00000 -3.13238 D28 -0.00733 -0.00000 0.00000 -0.00000 -0.00000 -0.00733 D29 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0.00000 0.00000 -0.00735 D85 0.00532 -0.00000 0.00000 -0.00000 -0.00000 0.00532 D86 -3.12703 0.00000 0.00000 0.00000 0.00000 -3.12703 D87 3.13918 -0.00000 0.00000 -0.00000 -0.00000 3.13918 D88 0.00683 -0.00000 0.00000 -0.00000 -0.00000 0.00683 D89 -2.96301 0.00001 0.00000 0.00001 0.00001 -2.96300 D90 0.17870 0.00001 0.00000 0.00001 0.00001 0.17871 D91 0.18661 0.00001 0.00000 0.00001 0.00001 0.18662 D92 -2.95487 0.00001 0.00000 0.00001 0.00001 -2.95486 D93 3.14090 -0.00000 0.00000 -0.00000 -0.00000 3.14090 D94 -0.00130 0.00000 0.00000 0.00000 0.00000 -0.00130 D95 -0.00251 0.00000 0.00000 0.00000 0.00000 -0.00251 D96 3.13848 0.00000 0.00000 0.00000 0.00000 3.13848 D97 3.14015 -0.00000 0.00000 -0.00000 -0.00000 3.14015 D98 -0.00084 -0.00000 0.00000 -0.00000 -0.00000 -0.00084 D99 -0.00174 -0.00000 0.00000 -0.00000 -0.00000 -0.00174 D100 3.14046 -0.00000 0.00000 -0.00000 -0.00000 3.14046 D101 -3.13350 0.00000 0.00000 0.00000 0.00000 -3.13350 D102 0.02105 0.00000 0.00000 0.00000 0.00000 0.02105 D103 0.00798 0.00000 0.00000 0.00000 0.00000 0.00798 D104 -3.12065 0.00000 0.00000 0.00000 0.00000 -3.12065 D105 3.13511 -0.00000 0.00000 -0.00000 -0.00000 3.13510 D106 -0.00379 -0.00000 0.00000 -0.00000 -0.00000 -0.00379 D107 -0.00638 -0.00000 0.00000 -0.00000 -0.00000 -0.00638 D108 3.13792 -0.00000 0.00000 -0.00000 -0.00000 3.13792 D109 -0.00426 0.00000 0.00000 0.00000 0.00000 -0.00426 D110 -3.13942 0.00000 0.00000 0.00000 0.00000 -3.13942 D111 3.12453 -0.00000 0.00000 -0.00000 -0.00000 3.12453 D112 -0.01062 -0.00000 0.00000 -0.00000 -0.00000 -0.01062 D113 0.00110 0.00000 0.00000 0.00000 0.00000 0.00110 D114 -3.13890 0.00000 0.00000 0.00000 0.00000 -3.13890 D115 3.13995 0.00000 0.00000 0.00000 0.00000 3.13995 D116 -0.00005 0.00000 0.00000 0.00000 0.00000 -0.00005 D117 -0.00112 -0.00000 0.00000 -0.00000 -0.00000 -0.00112 D118 -3.13965 -0.00000 0.00000 -0.00000 -0.00000 -3.13965 D119 3.13407 -0.00000 0.00000 -0.00000 -0.00000 3.13407 D120 -0.00446 -0.00000 0.00000 -0.00000 -0.00000 -0.00446 D121 0.00269 0.00000 0.00000 0.00000 0.00000 0.00270 D122 3.14122 0.00000 0.00000 0.00000 0.00000 3.14122 D123 -3.14047 -0.00000 0.00000 -0.00000 -0.00000 -3.14047 D124 -0.00195 0.00000 0.00000 0.00000 0.00000 -0.00195 Item Value Threshold Converged? Maximum Force 0.041058 0.000002 NO RMS Force 0.002547 0.000001 NO Maximum Displacement 0.044419 0.000006 NO RMS Displacement 0.003139 0.000004 NO Predicted change in Energy=-1.964846D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.754682 -1.552908 2.612425 2 9 0 -3.554466 -0.920764 1.741790 3 9 0 -6.939659 -0.985302 -1.487792 4 8 0 -0.783928 0.305482 -1.224021 5 7 0 -2.200311 2.003653 0.785085 6 7 0 1.568576 -1.038916 0.238895 7 7 0 -1.991552 2.742663 -0.323945 8 7 0 -3.825661 3.466249 0.768403 9 7 0 8.685865 0.780680 -1.727116 10 6 0 -1.506066 -0.180384 -0.118639 11 6 0 -0.867607 -1.539691 0.287377 12 6 0 -1.384815 0.832533 1.045270 13 6 0 -2.976282 -0.397467 -0.489802 14 6 0 -0.780675 -2.489338 -0.910030 15 6 0 0.497721 -1.352040 0.898025 16 6 0 -3.934309 -0.762188 0.454122 17 6 0 -3.421029 -0.239121 -1.802981 18 6 0 2.667519 -0.933595 1.067785 19 6 0 -5.270026 -0.965741 0.155088 20 6 0 -4.753090 -0.434479 -2.156797 21 6 0 -3.302907 2.437733 1.414520 22 6 0 2.413310 -1.174507 2.390518 23 6 0 -5.652821 -0.794480 -1.166708 24 6 0 3.972203 -0.574435 0.480763 25 6 0 -2.989963 3.608579 -0.289157 26 6 0 5.155657 -0.658462 1.226281 27 6 0 4.032592 -0.139807 -0.849483 28 6 0 6.372431 -0.308295 0.663214 29 6 0 5.245092 0.211356 -1.423663 30 6 0 6.418542 0.128947 -0.666149 31 6 0 7.678800 0.491224 -1.256028 32 1 0 -1.520751 -1.972904 1.052246 33 1 0 -0.339918 1.141587 1.128036 34 1 0 -1.714459 0.405275 1.992229 35 1 0 -0.119595 -2.068630 -1.668352 36 1 0 -1.769528 -2.646942 -1.346599 37 1 0 -0.382047 -3.454853 -0.591587 38 1 0 -1.022188 1.241964 -1.340715 39 1 0 -2.695370 0.035956 -2.559328 40 1 0 -5.980172 -1.244455 0.923302 41 1 0 -5.095597 -0.312557 -3.177153 42 1 0 -3.671169 1.983426 2.323880 43 1 0 3.092025 -1.143683 3.229869 44 1 0 -3.111634 4.366497 -1.049505 45 1 0 5.132629 -1.011143 2.251643 46 1 0 3.115778 -0.079403 -1.423903 47 1 0 7.286466 -0.376387 1.242178 48 1 0 5.289310 0.549892 -2.452712 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.441437 0.000000 3 F 8.737096 4.679092 0.000000 4 O 4.532025 4.239764 6.295135 0.000000 5 N 4.971949 3.361731 6.046589 2.987714 0.000000 6 N 2.561300 5.340245 8.681842 3.079254 4.874429 7 N 5.883536 4.486720 6.303651 2.865021 1.348949 8 N 7.040731 4.501879 5.882492 4.817919 2.186602 9 N 9.337072 12.835650 15.726823 9.495046 11.239023 10 C 3.801778 2.864490 5.660954 1.406918 2.463475 11 C 2.835109 3.117306 6.350463 2.386627 3.818258 12 C 3.567036 2.875166 6.370025 2.405936 1.450604 13 C 4.987880 2.363925 4.129151 2.416533 2.827162 14 C 3.954986 4.145659 6.366240 2.812405 5.007569 15 C 1.745149 4.161509 7.819286 2.982127 4.307297 16 C 5.222083 1.351857 3.585099 3.725719 3.281183 17 C 6.217588 3.612180 3.610663 2.754285 3.635694 18 C 2.535430 6.258397 9.941403 4.324369 5.692373 19 C 6.533022 2.337262 2.342458 4.862409 4.317099 20 C 7.371019 4.107573 2.352033 4.143894 4.595197 21 C 5.815859 3.383769 5.776379 4.225358 1.341764 22 C 1.715656 6.008292 10.126949 5.047533 5.827831 23 C 7.477510 3.588650 1.339947 4.991926 4.853748 24 C 3.981686 7.639429 11.095618 5.128482 6.696198 25 C 7.005889 4.995834 6.175805 4.080565 2.086464 26 C 4.700001 8.729306 12.400390 6.497064 7.835290 27 C 4.972560 8.055311 11.023275 4.851538 6.790826 28 C 6.075161 10.004085 13.501737 7.426429 8.879857 29 C 6.290183 9.419873 12.243539 6.033059 7.970252 30 C 6.756996 10.313145 13.429750 7.226200 8.938973 31 C 8.190654 11.711826 14.694665 8.464826 10.200510 32 H 2.790726 2.391331 6.065617 3.303838 4.043041 33 H 3.265251 3.868243 7.410991 2.535427 2.078902 34 H 3.211819 2.281825 6.430161 3.349644 2.061082 35 H 4.399475 4.974435 6.907928 2.505030 5.189626 36 H 4.821039 3.962807 5.432424 3.115002 5.133973 37 H 3.895541 4.683001 7.064286 3.834267 5.915792 38 H 5.157121 4.537804 6.324461 0.973337 2.546993 39 H 6.416727 4.489207 4.495013 2.347190 3.911779 40 H 6.950290 2.580455 2.607902 5.832174 4.985645 41 H 8.323668 5.190473 2.589805 4.773592 5.426494 42 H 5.672483 2.964248 5.833114 4.872294 2.128783 43 H 2.451913 6.814684 11.086753 6.079493 6.625068 44 H 7.962254 5.995211 6.594514 4.684070 3.127181 45 H 4.426069 8.702513 12.638203 6.987087 8.062989 46 H 4.902850 7.431128 10.096363 3.923748 6.122055 47 H 6.776871 10.866083 14.498488 8.466307 9.791449 48 H 7.116195 9.897932 12.362668 6.201100 8.288014 6 7 8 9 10 6 N 0.000000 7 N 5.224140 0.000000 8 N 7.048027 2.254053 0.000000 9 N 7.604731 10.946483 13.037568 0.000000 10 C 3.212216 2.970193 4.411949 10.362736 0.000000 11 C 2.487592 4.469398 5.834458 10.035494 1.555697 12 C 3.588186 2.427236 3.601506 10.445448 1.547703 13 C 4.647386 3.295089 4.151244 11.786630 1.531804 14 C 2.990440 5.402180 6.896238 10.048683 2.546323 15 C 1.295851 4.945330 6.474901 8.859208 2.534077 16 C 5.514041 4.082116 4.241493 12.899885 2.561819 17 C 5.450237 3.622427 4.528301 12.150005 2.550988 18 C 1.380516 6.095796 7.849181 6.853517 4.403832 19 C 6.839507 4.972939 4.701583 14.190122 3.854751 20 C 6.787352 4.591260 4.963124 13.500620 3.842111 21 C 6.099224 2.198839 1.322340 12.503853 3.526152 22 C 2.315479 6.489633 7.943087 7.753878 4.758745 23 C 7.360982 5.160089 5.023643 14.435827 4.321012 24 C 2.460013 6.871467 8.787294 5.378632 5.525033 25 C 6.531334 1.322060 1.355391 12.099160 4.072746 26 C 3.739896 8.065572 9.893784 4.822453 6.812923 27 C 2.839778 6.698891 8.796212 4.823949 5.586816 28 C 4.877589 8.957625 10.874710 3.500218 7.918230 29 C 4.224221 7.745057 9.883220 3.500733 6.887284 30 C 5.070028 8.813529 10.869187 2.586727 7.949520 31 C 6.473867 9.972636 12.054116 1.148864 9.279357 32 H 3.328335 4.934787 5.914183 10.930786 2.141102 33 H 3.031092 2.720218 4.205210 9.473484 2.159098 34 H 3.992266 3.302245 3.914650 11.051751 2.200497 35 H 2.747330 5.334810 7.092784 9.255169 2.808805 36 H 4.030196 5.490260 6.787637 11.009479 2.767889 37 H 3.214246 6.408693 7.849185 10.072546 3.494173 38 H 3.796004 2.055623 4.153948 9.726684 1.936668 39 H 5.212163 3.580301 4.911035 11.435895 2.723639 40 H 7.582497 5.775969 5.182340 15.040562 4.715455 41 H 7.523841 5.206751 5.608879 13.900592 4.717702 42 H 6.398174 3.226225 2.154563 13.059611 3.916074 43 H 3.358244 7.319566 8.669757 7.717896 5.769133 44 H 7.265180 2.101870 2.150598 12.349017 4.911057 45 H 4.093214 8.454506 10.124129 5.627313 7.097934 46 H 2.465643 5.937911 8.097001 5.644249 4.803681 47 H 5.842927 9.912762 11.767314 3.480493 8.899374 48 H 4.859313 7.896255 10.097694 3.480853 7.222073 11 12 13 14 15 11 C 0.000000 12 C 2.543492 0.000000 13 C 2.520951 2.530240 0.000000 14 C 1.530742 3.901667 3.061570 0.000000 15 C 1.507390 2.887556 3.860825 2.489338 0.000000 16 C 3.168118 3.064721 1.393496 3.845694 4.493091 17 C 3.546976 3.661576 1.395461 3.582221 4.887803 18 C 3.670627 4.420534 5.879285 4.268738 2.216289 19 C 4.441645 4.372766 2.449506 4.859022 5.828215 20 C 4.721489 4.817036 2.436655 4.642947 6.143685 21 C 4.798024 2.528259 3.430960 6.003434 5.392024 22 C 3.914202 4.501516 6.160173 4.777440 2.434858 23 C 5.056479 5.075027 2.789208 5.164904 6.511771 24 C 4.938914 5.567392 7.018173 5.309520 3.584801 25 C 5.598344 3.473273 4.011090 6.515445 6.179084 26 C 6.159368 6.710707 8.315136 6.569320 4.720717 27 C 5.221501 5.820982 7.022825 5.356445 4.125361 28 C 7.353621 7.849988 9.419970 7.641922 5.971328 29 C 6.584748 7.101912 8.296611 6.623249 5.511077 30 C 7.535352 8.019748 9.411213 7.664439 6.300483 31 C 8.918957 9.357434 10.719498 8.975867 7.720457 32 H 1.095123 2.808737 2.641682 2.159848 2.117424 33 H 2.859093 1.092782 3.454924 4.187075 2.640591 34 H 2.721501 1.089930 2.897770 4.204027 3.029716 35 H 2.159670 4.169085 3.513179 1.090447 2.735118 36 H 2.170102 4.239786 2.692674 1.092365 3.443185 37 H 2.162451 4.697501 4.010988 1.092030 2.723005 38 H 3.226791 2.447868 2.688916 3.763833 3.748459 39 H 3.731905 3.917297 2.133004 3.572584 4.906695 40 H 5.160415 5.044409 3.426019 5.652045 6.478835 41 H 5.602207 5.736723 3.423530 5.338237 6.998057 42 H 4.941624 2.861261 3.750776 6.230469 5.526123 43 H 4.949118 5.359105 7.156616 5.826436 3.494471 44 H 6.458015 4.456331 4.798639 7.242603 7.037186 45 H 6.335656 6.879792 8.581757 6.866469 4.840544 46 H 4.574744 5.213806 6.171459 4.610228 3.723598 47 H 8.291793 8.757361 10.407891 8.612510 6.867125 48 H 7.055641 7.540537 8.548129 6.961430 6.148504 16 17 18 19 20 16 C 0.000000 17 C 2.373092 0.000000 18 C 6.632503 6.767126 0.000000 19 C 1.383833 2.789409 7.989910 0.000000 20 C 2.755847 1.392027 8.106323 2.427813 0.000000 21 C 3.400078 4.187100 6.865280 4.127877 4.806968 22 C 6.649203 7.245680 1.368315 8.004647 8.519566 23 C 2.362502 2.386245 8.616285 1.386725 1.385422 24 C 7.908786 7.745178 1.475056 9.256240 9.116306 25 C 4.532974 4.157195 7.381038 5.130345 4.789886 26 C 9.123293 9.105592 2.508316 10.485072 10.472757 27 C 8.096805 7.515017 2.483836 9.393084 8.887300 28 C 10.318848 10.099443 3.779028 11.672070 11.478048 29 C 9.419940 8.686107 3.763257 10.697930 10.045806 30 C 10.451347 9.911862 4.266814 11.768407 11.284717 31 C 11.805082 11.137268 5.704661 13.106719 12.498808 32 H 2.765655 3.843095 4.315322 3.984511 4.807570 33 H 4.122883 4.471068 3.654407 5.449167 5.722779 34 H 2.942190 4.210848 4.674281 4.230464 5.210843 35 H 4.556723 3.776863 4.067278 5.573888 4.937439 36 H 3.388387 2.955223 5.334059 4.163530 3.801717 37 H 4.578484 4.587354 4.290700 5.535841 5.538823 38 H 3.964658 2.856875 4.914048 5.015527 4.170860 39 H 3.354532 1.083656 6.546492 3.873023 2.148849 40 H 2.153663 3.872019 8.654482 1.082655 3.413035 41 H 3.838869 2.167469 8.869676 3.400133 1.083191 42 H 3.332211 4.693960 7.089834 3.994695 5.205121 43 H 7.564370 8.280561 2.213358 8.911220 9.542797 44 H 5.407504 4.677089 8.122346 5.877283 5.193250 45 H 9.246752 9.497423 2.735745 10.611919 10.839480 46 H 7.327817 6.549736 2.671908 8.579074 7.910897 47 H 11.255029 11.132937 4.655703 12.617234 12.510288 48 H 9.759426 8.770102 4.633403 10.981682 10.094867 21 22 23 24 25 21 C 0.000000 22 C 6.831983 0.000000 23 C 4.757314 8.823874 0.000000 24 C 7.929204 2.537203 9.767480 0.000000 25 C 2.090772 7.697657 5.219946 8.158561 0.000000 26 C 9.009393 3.023610 11.071048 1.401221 9.319619 27 C 8.098084 3.767000 9.712696 1.400751 7.980015 28 C 10.085499 4.405513 12.173400 2.421820 10.193298 29 C 9.277948 4.948493 10.947248 2.421684 8.980220 30 C 10.206187 5.204238 12.116975 2.791905 10.038422 31 C 11.468156 6.617956 13.393772 4.229768 11.156847 32 H 4.770853 4.231458 4.835953 5.696916 5.925444 33 H 3.246748 3.812928 6.102552 4.685945 3.888087 34 H 2.643445 4.437659 5.189315 5.965105 4.134342 35 H 6.320196 4.867185 5.700149 4.857379 6.509369 36 H 5.985729 5.799159 4.306268 6.371971 6.460587 37 H 6.875933 4.680485 5.932066 5.329750 7.535566 38 H 3.771321 5.618192 5.061635 5.617921 3.252503 39 H 4.682852 7.215595 3.372764 7.353316 4.243123 40 H 4.579034 8.521041 2.162817 9.984714 5.827808 41 H 5.644581 9.387524 2.141177 9.781305 5.305612 42 H 1.081179 6.855498 4.881384 8.268062 3.151686 43 H 7.550973 1.079868 9.794089 2.942166 8.482813 44 H 3.134985 8.547601 5.753873 8.771275 1.080450 45 H 9.151709 2.727759 11.316271 2.161786 9.683697 46 H 7.456013 4.030202 8.801467 2.146224 7.222806 47 H 10.958275 5.069846 13.168246 3.406364 11.127890 48 H 9.609663 5.890824 11.099161 3.406488 9.087513 26 27 28 29 30 26 C 0.000000 27 C 2.416417 0.000000 28 C 1.385713 2.791323 0.000000 29 C 2.790480 1.386778 2.428165 0.000000 30 C 2.407527 2.408028 1.400184 1.399143 0.000000 31 C 3.721543 3.722675 2.455468 2.455476 1.437863 32 H 6.806796 6.149507 8.076174 7.528462 8.390652 33 H 5.783699 4.967031 6.882866 6.210381 7.065502 34 H 6.994048 6.434364 8.226375 7.755081 8.560902 35 H 6.180272 4.650975 7.119086 5.834216 6.970007 36 H 7.650618 6.340146 8.706326 7.575005 8.672547 37 H 6.464566 5.526760 7.556343 6.767431 7.687470 38 H 6.954628 5.263212 7.816612 6.351995 7.553695 39 H 8.743665 6.944058 9.629553 8.023181 9.308929 40 H 11.155351 10.228316 12.390756 11.560025 12.575400 41 H 11.162351 9.421875 12.093969 10.501384 11.793026 42 H 9.278854 8.598039 10.434734 9.832802 10.685580 43 H 2.916913 4.305061 4.248135 5.303507 5.278661 44 H 9.938688 8.449068 10.711423 9.340239 10.436860 45 H 1.084566 3.403864 2.134060 3.874923 3.386280 46 H 3.394097 1.083584 3.874821 2.149074 3.394975 47 H 2.149458 3.875399 1.084111 3.408718 2.156471 48 H 3.874657 2.150667 3.408611 1.084207 2.155032 31 32 33 34 35 31 C 0.000000 32 H 9.799581 0.000000 33 H 8.390862 3.331691 0.000000 34 H 9.939410 2.564532 1.782792 0.000000 35 H 8.218141 3.061708 4.263077 4.697196 0.000000 36 H 9.956264 2.504132 4.745583 4.524029 1.777709 37 H 8.999459 2.488977 4.907763 4.832392 1.774801 38 H 8.733726 4.038590 2.563260 3.505397 3.447036 39 H 10.465623 4.296361 4.513007 4.670681 3.443507 40 H 13.940214 4.520365 6.127607 4.696863 6.460828 41 H 12.943029 5.781358 6.577664 6.218512 5.488248 42 H 11.994340 4.679091 3.638126 2.535599 6.706023 43 H 6.620777 5.167916 4.628002 5.199358 5.929807 44 H 11.467077 6.865586 4.777461 5.186089 7.123632 45 H 4.587358 6.828689 5.987112 6.996867 6.638562 46 H 4.601627 5.586955 4.465988 5.935997 3.805840 47 H 2.673519 8.952766 7.776826 9.065883 8.135393 48 H 2.673043 8.063880 6.697766 8.296457 6.060374 36 37 38 39 40 36 H 0.000000 37 H 1.774223 0.000000 38 H 3.960068 4.799069 0.000000 39 H 3.086396 4.627010 2.395623 0.000000 40 H 4.984871 6.206428 5.990798 4.955612 0.000000 41 H 4.456794 6.227097 4.730930 2.502850 4.297050 42 H 6.207169 6.992363 4.582152 5.347012 4.208601 43 H 6.843870 5.658110 6.596083 8.270448 9.361366 44 H 7.146876 8.296617 3.770052 4.605043 6.603276 45 H 7.953801 6.668382 7.474176 9.247672 11.194340 46 H 5.519461 4.931652 4.344617 5.922156 9.465887 47 H 9.688561 8.464381 8.850093 10.689178 13.298831 48 H 7.827543 7.187910 6.445969 8.001913 11.900352 41 42 43 44 45 41 H 0.000000 42 H 6.128775 0.000000 43 H 10.429663 7.506026 0.000000 44 H 5.509676 4.167953 9.335980 0.000000 45 H 11.600709 9.299436 2.266838 10.381930 0.000000 46 H 8.399698 8.022704 4.773977 7.660735 4.294819 47 H 13.147245 11.260931 4.704572 11.656211 2.461900 48 H 10.445809 10.254805 6.323605 9.333345 4.959066 46 47 48 46 H 0.000000 47 H 4.958914 0.000000 48 H 2.485699 4.301027 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2894405 0.0617860 0.0598769 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3108.3173282908 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : TetraHydroFuran, Eps= 7.425700 Eps(inf)= 1.974025 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-44069.chk" B after Tr= -0.000428 -0.000143 0.000224 Rot= 1.000000 0.000005 0.000012 0.000010 Ang= 0.00 deg. ExpMin= 1.17D-01 ExpMax= 2.19D+04 ExpMxC= 3.30D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 1009 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 1009 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= 41314563. Iteration 1 A*A^-1 deviation from unit magnitude is 3.44D-15 for 2390. Iteration 1 A*A^-1 deviation from orthogonality is 2.00D-15 for 3605 846. Iteration 1 A^-1*A deviation from unit magnitude is 3.44D-15 for 2390. Iteration 1 A^-1*A deviation from orthogonality is 2.46D-15 for 493 438. Error on total polarization charges = 0.00945 SCF Done: E(RM062X) = -1794.87981446 A.U. after 10 cycles NFock= 10 Conv=0.79D-08 -V/T= 2.0070 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000019694 -0.000012575 -0.000005856 2 9 -0.000000270 -0.000002807 -0.000000609 3 9 -0.000001919 0.000001084 -0.000000209 4 8 0.000000419 0.000003589 -0.000000117 5 7 0.000002933 0.000003955 0.000008057 6 7 -0.000001449 -0.000004488 0.000004215 7 7 -0.000001905 -0.000000384 0.000004018 8 7 -0.000001202 -0.000000073 0.000003818 9 7 0.020416428 0.005870704 -0.009552374 10 6 0.000002584 -0.000003368 -0.000002755 11 6 0.000002422 -0.000001445 -0.000001577 12 6 0.000002010 -0.000005299 0.000000232 13 6 -0.000001410 0.000007477 0.000003010 14 6 0.000001300 0.000000688 -0.000001074 15 6 -0.000012702 -0.000008188 0.000015132 16 6 0.000000316 0.000001529 0.000000576 17 6 0.000000462 -0.000003019 0.000000063 18 6 -0.000006093 -0.000008251 0.000021944 19 6 -0.000000364 -0.000000566 -0.000000215 20 6 -0.000000931 0.000001859 0.000000598 21 6 -0.000000598 -0.000004850 0.000000738 22 6 0.000004759 0.000010649 -0.000016010 23 6 0.000001355 0.000000933 0.000000377 24 6 0.000056487 0.000016395 -0.000028089 25 6 -0.000001099 -0.000000003 0.000004874 26 6 -0.000093614 -0.000022774 -0.000001468 27 6 -0.000059659 -0.000018499 0.000067707 28 6 0.000007049 0.000079017 -0.000239153 29 6 0.000211602 -0.000013647 0.000138506 30 6 -0.000510700 -0.000144699 0.000234008 31 6 -0.019978658 -0.005740228 0.009346015 32 1 -0.000005767 0.000001459 -0.000005228 33 1 -0.000000422 -0.000000714 -0.000000154 34 1 0.000003508 -0.000003289 0.000001173 35 1 -0.000001193 0.000002537 -0.000002677 36 1 -0.000000822 -0.000000376 -0.000002770 37 1 0.000001580 0.000001130 -0.000003811 38 1 -0.000002927 -0.000000597 -0.000000265 39 1 -0.000000293 0.000003298 0.000000953 40 1 0.000000176 -0.000001460 -0.000000262 41 1 -0.000000653 0.000003117 0.000000579 42 1 0.000001009 -0.000002383 0.000003598 43 1 0.000000015 -0.000001872 -0.000004670 44 1 -0.000000537 0.000001066 0.000005827 45 1 -0.000010242 -0.000007663 0.000003364 46 1 -0.000007807 -0.000001082 0.000005043 47 1 0.000005860 -0.000001105 0.000001144 48 1 0.000000652 0.000005217 -0.000006228 ------------------------------------------------------------------- Cartesian Forces: Max 0.020416428 RMS 0.002716306 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.023291992 RMS 0.001444982 Search for a local minimum. Step number 266 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 63 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Use linear search instead of GDIIS. Skip linear search -- no minimum in search direction. Steepest descent instead of Quadratic search. Steepest descent step scaled to max of 0.05000. Iteration 1 RMS(Cart)= 0.00313749 RMS(Int)= 0.00000013 Iteration 2 RMS(Cart)= 0.00000037 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29785 -0.00001 0.00000 -0.00002 -0.00002 3.29783 R2 3.24212 0.00002 0.00000 0.00005 0.00005 3.24217 R3 2.55464 -0.00000 0.00000 -0.00000 -0.00000 2.55464 R4 2.53213 0.00000 0.00000 0.00000 0.00000 2.53214 R5 2.65869 0.00000 0.00000 0.00000 0.00000 2.65869 R6 1.83934 -0.00000 0.00000 -0.00000 -0.00000 1.83934 R7 2.54914 -0.00000 0.00000 -0.00000 -0.00000 2.54914 R8 2.74124 0.00000 0.00000 0.00001 0.00001 2.74125 R9 2.53557 -0.00000 0.00000 -0.00000 -0.00000 2.53557 R10 2.44880 0.00001 0.00000 0.00003 0.00003 2.44883 R11 2.60880 0.00001 0.00000 0.00002 0.00002 2.60882 R12 2.49833 0.00000 0.00000 0.00000 0.00000 2.49833 R13 2.49886 0.00000 0.00000 0.00000 0.00000 2.49886 R14 2.56132 -0.00000 0.00000 -0.00000 -0.00000 2.56132 R15 2.17104 0.02329 0.00000 0.05000 0.05000 2.22104 R16 2.93984 0.00000 0.00000 0.00000 0.00000 2.93984 R17 2.92474 -0.00000 0.00000 -0.00000 -0.00000 2.92473 R18 2.89469 0.00000 0.00000 0.00000 0.00000 2.89469 R19 2.89268 -0.00000 0.00000 -0.00000 -0.00000 2.89268 R20 2.84855 0.00000 0.00000 0.00001 0.00001 2.84856 R21 2.06948 0.00000 0.00000 0.00000 0.00000 2.06948 R22 2.06506 -0.00000 0.00000 -0.00000 -0.00000 2.06506 R23 2.05967 -0.00000 0.00000 -0.00000 -0.00000 2.05967 R24 2.63332 0.00000 0.00000 0.00000 0.00000 2.63333 R25 2.63704 -0.00000 0.00000 -0.00000 -0.00000 2.63704 R26 2.06065 -0.00000 0.00000 -0.00000 -0.00000 2.06065 R27 2.06427 0.00000 0.00000 0.00000 0.00000 2.06427 R28 2.06364 0.00000 0.00000 0.00000 0.00000 2.06364 R29 2.61507 0.00000 0.00000 0.00000 0.00000 2.61507 R30 2.63055 0.00000 0.00000 0.00000 0.00000 2.63055 R31 2.04781 0.00000 0.00000 0.00000 0.00000 2.04781 R32 2.58574 -0.00001 0.00000 -0.00002 -0.00002 2.58572 R33 2.78745 0.00004 0.00000 0.00009 0.00009 2.78755 R34 2.62053 -0.00000 0.00000 -0.00000 -0.00000 2.62053 R35 2.04592 0.00000 0.00000 0.00000 0.00000 2.04592 R36 2.61807 -0.00000 0.00000 -0.00000 -0.00000 2.61807 R37 2.04693 0.00000 0.00000 0.00000 0.00000 2.04693 R38 2.04313 -0.00000 0.00000 -0.00000 -0.00000 2.04313 R39 2.04066 -0.00000 0.00000 -0.00001 -0.00001 2.04065 R40 2.64792 -0.00007 0.00000 -0.00015 -0.00015 2.64777 R41 2.64704 -0.00007 0.00000 -0.00015 -0.00015 2.64689 R42 2.04175 0.00000 0.00000 0.00000 0.00000 2.04175 R43 2.61862 0.00009 0.00000 0.00019 0.00019 2.61881 R44 2.04953 0.00001 0.00000 0.00002 0.00002 2.04955 R45 2.62063 0.00009 0.00000 0.00019 0.00019 2.62082 R46 2.04768 0.00000 0.00000 0.00001 0.00001 2.04768 R47 2.64596 -0.00017 0.00000 -0.00037 -0.00037 2.64559 R48 2.04867 0.00001 0.00000 0.00001 0.00001 2.04869 R49 2.64400 -0.00018 0.00000 -0.00038 -0.00038 2.64362 R50 2.04885 0.00001 0.00000 0.00001 0.00001 2.04887 R51 2.71717 0.00050 0.00000 0.00107 0.00107 2.71824 A1 1.56070 -0.00000 0.00000 -0.00001 -0.00001 1.56069 A2 1.87634 -0.00000 0.00000 -0.00000 -0.00000 1.87634 A3 2.09758 0.00000 0.00000 0.00000 0.00000 2.09758 A4 1.91305 -0.00000 0.00000 -0.00000 -0.00000 1.91305 A5 2.26401 -0.00000 0.00000 -0.00000 -0.00000 2.26401 A6 1.95073 0.00001 0.00000 0.00003 0.00003 1.95075 A7 1.79294 0.00000 0.00000 0.00000 0.00000 1.79294 A8 1.79177 -0.00000 0.00000 -0.00000 -0.00000 1.79177 A9 1.87145 0.00000 0.00000 0.00000 0.00000 1.87146 A10 1.90141 0.00000 0.00000 0.00000 0.00000 1.90141 A11 1.92966 -0.00000 0.00000 -0.00000 -0.00000 1.92965 A12 1.92136 -0.00000 0.00000 -0.00000 -0.00000 1.92135 A13 1.91061 0.00000 0.00000 0.00000 0.00000 1.91061 A14 1.92854 0.00000 0.00000 0.00000 0.00000 1.92854 A15 1.94037 -0.00000 0.00000 -0.00000 -0.00000 1.94037 A16 1.94838 0.00000 0.00000 0.00000 0.00000 1.94838 A17 1.85788 -0.00000 0.00000 -0.00000 -0.00000 1.85788 A18 1.92056 0.00000 0.00000 0.00000 0.00000 1.92056 A19 1.91219 -0.00000 0.00000 -0.00000 -0.00000 1.91219 A20 1.88232 -0.00000 0.00000 -0.00000 -0.00000 1.88232 A21 1.92777 0.00000 0.00000 0.00000 0.00000 1.92777 A22 1.89949 0.00000 0.00000 0.00000 0.00000 1.89949 A23 1.87789 -0.00000 0.00000 -0.00000 -0.00000 1.87789 A24 1.89332 -0.00000 0.00000 -0.00000 -0.00000 1.89332 A25 1.95318 -0.00000 0.00000 -0.00000 -0.00000 1.95318 A26 1.91161 -0.00000 0.00000 -0.00000 -0.00000 1.91161 A27 2.13272 0.00000 0.00000 0.00000 0.00000 2.13273 A28 2.11511 -0.00000 0.00000 -0.00000 -0.00000 2.11511 A29 2.03535 -0.00000 0.00000 -0.00000 -0.00000 2.03535 A30 1.91672 -0.00000 0.00000 -0.00000 -0.00000 1.91672 A31 1.92914 0.00000 0.00000 0.00000 0.00000 1.92914 A32 1.91892 -0.00000 0.00000 -0.00000 -0.00000 1.91892 A33 1.90343 -0.00000 0.00000 -0.00000 -0.00000 1.90343 A34 1.89928 0.00000 0.00000 0.00000 0.00000 1.89928 A35 1.89592 -0.00000 0.00000 -0.00000 -0.00000 1.89592 A36 1.98867 -0.00000 0.00000 -0.00001 -0.00001 1.98866 A37 2.11414 -0.00000 0.00000 -0.00000 -0.00000 2.11414 A38 2.18037 0.00000 0.00000 0.00001 0.00001 2.18038 A39 2.07458 0.00000 0.00000 0.00000 0.00000 2.07458 A40 2.04855 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2.10991 A59 2.25182 -0.00001 0.00000 -0.00002 -0.00002 2.25180 A60 2.06680 0.00000 0.00000 0.00000 0.00000 2.06681 A61 2.08225 0.00000 0.00000 0.00000 0.00000 2.08225 A62 2.13413 -0.00000 0.00000 -0.00000 -0.00000 2.13413 A63 2.11846 0.00002 0.00000 0.00004 0.00004 2.11851 A64 2.08474 0.00003 0.00000 0.00007 0.00007 2.08481 A65 2.07998 -0.00005 0.00000 -0.00011 -0.00011 2.07987 A66 2.00136 -0.00000 0.00000 -0.00000 -0.00000 2.00136 A67 2.12466 0.00000 0.00000 0.00000 0.00000 2.12466 A68 2.15715 -0.00000 0.00000 -0.00000 -0.00000 2.15715 A69 2.10630 -0.00001 0.00000 -0.00001 -0.00001 2.10629 A70 2.09968 -0.00001 0.00000 -0.00002 -0.00002 2.09967 A71 2.07713 0.00001 0.00000 0.00003 0.00003 2.07716 A72 2.10536 -0.00001 0.00000 -0.00001 -0.00001 2.10534 A73 2.07630 -0.00001 0.00000 -0.00001 -0.00001 2.07629 A74 2.10153 0.00001 0.00000 0.00003 0.00003 2.10155 A75 2.08704 0.00005 0.00000 0.00011 0.00011 2.08715 A76 2.10303 -0.00003 0.00000 -0.00005 -0.00005 2.10297 A77 2.09310 -0.00003 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0.00000 0.00000 0.00000 0.00000 0.00270 D122 3.14122 -0.00000 0.00000 -0.00000 -0.00000 3.14122 D123 -3.14047 0.00000 0.00000 0.00000 0.00000 -3.14047 D124 -0.00195 -0.00000 0.00000 -0.00000 -0.00000 -0.00195 Item Value Threshold Converged? Maximum Force 0.023292 0.000002 NO RMS Force 0.001445 0.000001 NO Maximum Displacement 0.044401 0.000006 NO RMS Displacement 0.003138 0.000004 NO Predicted change in Energy=-7.323237D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.753889 -1.553097 2.612719 2 9 0 -3.555175 -0.920725 1.741816 3 9 0 -6.940166 -0.985140 -1.487983 4 8 0 -0.784387 0.305338 -1.223848 5 7 0 -2.200801 2.003604 0.785166 6 7 0 1.567984 -1.039144 0.239256 7 7 0 -1.991951 2.742595 -0.323859 8 7 0 -3.826083 3.466278 0.768384 9 7 0 8.709360 0.786963 -1.737348 10 6 0 -1.506612 -0.180479 -0.118500 11 6 0 -0.868246 -1.539812 0.287575 12 6 0 -1.385376 0.832443 1.045405 13 6 0 -2.976818 -0.397492 -0.489748 14 6 0 -0.781283 -2.489477 -0.909816 15 6 0 0.497053 -1.352223 0.898314 16 6 0 -3.934926 -0.762149 0.454120 17 6 0 -3.421474 -0.239146 -1.802957 18 6 0 2.666900 -0.933864 1.068205 19 6 0 -5.270634 -0.965638 0.155004 20 6 0 -4.753523 -0.434442 -2.156856 21 6 0 -3.303410 2.437742 1.414537 22 6 0 2.412570 -1.174764 2.390909 23 6 0 -5.653337 -0.794380 -1.166819 24 6 0 3.971688 -0.574752 0.481259 25 6 0 -2.990323 3.608559 -0.289133 26 6 0 5.155050 -0.658835 1.226764 27 6 0 4.032280 -0.140113 -0.848893 28 6 0 6.371933 -0.308682 0.663678 29 6 0 5.244977 0.210996 -1.422929 30 6 0 6.418228 0.128534 -0.665482 31 6 0 7.679050 0.490892 -1.255490 32 1 0 -1.521462 -1.972985 1.052406 33 1 0 -0.340469 1.141445 1.128224 34 1 0 -1.715093 0.405211 1.992350 35 1 0 -0.120133 -2.068808 -1.668100 36 1 0 -1.770115 -2.647039 -1.346450 37 1 0 -0.382721 -3.455007 -0.591336 38 1 0 -1.022597 1.241828 -1.340569 39 1 0 -2.695753 0.035881 -2.559263 40 1 0 -5.980844 -1.244302 0.923177 41 1 0 -5.095959 -0.312519 -3.177236 42 1 0 -3.671740 1.983460 2.323881 43 1 0 3.091227 -1.143968 3.230305 44 1 0 -3.111918 4.366476 -1.049494 45 1 0 5.131961 -1.011538 2.252126 46 1 0 3.115535 -0.079627 -1.423422 47 1 0 7.285933 -0.376837 1.242703 48 1 0 5.289311 0.549556 -2.451973 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.441441 0.000000 3 F 8.737093 4.679093 0.000000 4 O 4.532032 4.239771 6.295134 0.000000 5 N 4.971948 3.361727 6.046600 2.987721 0.000000 6 N 2.561294 5.340269 8.681871 3.079278 4.874431 7 N 5.883545 4.486713 6.303651 2.865033 1.348949 8 N 7.040727 4.501861 5.882502 4.817930 2.186604 9 N 9.364213 12.862333 15.751514 9.519815 11.263877 10 C 3.801776 2.864498 5.660960 1.406919 2.463479 11 C 2.835100 3.117319 6.350471 2.386631 3.818259 12 C 3.567034 2.875173 6.370036 2.405938 1.450607 13 C 4.987875 2.363926 4.129156 2.416532 2.827167 14 C 3.954973 4.145675 6.366250 2.812403 5.007571 15 C 1.745136 4.161519 7.819296 2.982141 4.307295 16 C 5.222081 1.351857 3.585102 3.725721 3.281184 17 C 6.217581 3.612180 3.610666 2.754280 3.635705 18 C 2.535466 6.258446 9.941451 4.324408 5.692394 19 C 6.533020 2.337261 2.342460 4.862410 4.317103 20 C 7.371013 4.107573 2.352034 4.143890 4.595210 21 C 5.815850 3.383755 5.776395 4.225364 1.341763 22 C 1.715680 6.008314 10.126965 5.047544 5.827832 23 C 7.477506 3.588649 1.339949 4.991924 4.853757 24 C 3.981773 7.639527 11.095714 5.128566 6.696260 25 C 7.005894 4.995820 6.175805 4.080578 2.086466 26 C 4.700085 8.729369 12.400426 6.497079 7.835314 27 C 4.972639 8.055471 11.023478 4.851731 6.790948 28 C 6.075339 10.004222 13.501822 7.426485 8.879932 29 C 6.290338 9.420142 12.243883 6.033387 7.970492 30 C 6.757161 10.313331 13.429946 7.226389 8.939124 31 C 8.191385 11.712571 14.695380 8.465530 10.201178 32 H 2.790718 2.391344 6.065621 3.303840 4.043041 33 H 3.265256 3.868252 7.410999 2.535425 2.078905 34 H 3.211806 2.281836 6.430178 3.349644 2.061084 35 H 4.399464 4.974448 6.907939 2.505027 5.189627 36 H 4.821029 3.962826 5.432436 3.114999 5.133981 37 H 3.895525 4.683017 7.064297 3.834266 5.915793 38 H 5.157130 4.537806 6.324455 0.973335 2.547001 39 H 6.416719 4.489207 4.495015 2.347182 3.911792 40 H 6.950290 2.580454 2.607903 5.832175 4.985646 41 H 8.323661 5.190472 2.589805 4.773587 5.426508 42 H 5.672464 2.964232 5.833138 4.872298 2.128782 43 H 2.451927 6.814697 11.086762 6.079502 6.625064 44 H 7.962261 5.995196 6.594509 4.684084 3.127183 45 H 4.426153 8.702586 12.638250 6.987112 8.063031 46 H 4.902950 7.431322 10.096595 3.923954 6.122184 47 H 6.777030 10.866212 14.498571 8.466363 9.791526 48 H 7.116341 9.898209 12.363037 6.201431 8.288251 6 7 8 9 10 6 N 0.000000 7 N 5.224154 0.000000 8 N 7.048033 2.254053 0.000000 9 N 7.631572 10.969982 13.061193 0.000000 10 C 3.212232 2.970200 4.411955 10.388586 0.000000 11 C 2.487613 4.469404 5.834460 10.062044 1.555697 12 C 3.588182 2.427241 3.601511 10.471365 1.547703 13 C 4.647407 3.295092 4.151249 11.812121 1.531805 14 C 2.990465 5.402188 6.896244 10.074332 2.546322 15 C 1.295866 4.945339 6.474901 8.886215 2.534081 16 C 5.514064 4.082111 4.241486 12.925952 2.561823 17 C 5.450259 3.622436 4.528319 12.174332 2.550987 18 C 1.380528 6.095825 7.849202 6.880676 4.403869 19 C 6.839532 4.972933 4.701579 14.215937 3.854756 20 C 6.787376 4.591266 4.963143 13.524683 3.842112 21 C 6.099221 2.198836 1.322342 12.528611 3.526154 22 C 2.315455 6.489643 7.943088 7.780774 4.758752 23 C 7.361007 5.160089 5.023651 14.460748 4.321015 24 C 2.460085 6.871535 8.787354 5.405740 5.525119 25 C 6.531347 1.322061 1.355390 12.121935 4.072753 26 C 3.739900 8.065593 9.893808 4.848650 6.812951 27 C 2.839909 6.699032 8.796336 4.850144 5.586988 28 C 4.877667 8.957682 10.874779 3.525469 7.918315 29 C 4.224451 7.745326 9.883464 3.525982 6.887579 30 C 5.070196 8.813690 10.869334 2.613754 7.949703 31 C 6.474597 9.973283 12.054754 1.175323 9.280080 32 H 3.328355 4.934790 5.914180 10.957635 2.141101 33 H 3.031077 2.720225 4.205216 9.499293 2.159096 34 H 3.992254 3.302248 3.914653 11.078159 2.200496 35 H 2.747354 5.334818 7.092792 9.280096 2.808802 36 H 4.030222 5.490269 6.787649 11.034699 2.767890 37 H 3.214269 6.408699 7.849189 10.098198 3.494172 38 H 3.796023 2.055638 4.153962 9.750658 1.936668 39 H 5.212182 3.580317 4.911060 11.459331 2.723636 40 H 7.582522 5.775960 5.182328 15.066736 4.715459 41 H 7.523865 5.206759 5.608904 13.923684 4.717702 42 H 6.398164 3.226222 2.154564 13.084985 3.916074 43 H 3.358219 7.319573 8.669752 7.743997 5.769136 44 H 7.265197 2.101871 2.150597 12.370476 4.911065 45 H 4.093207 8.454546 10.124174 5.652282 7.097970 46 H 2.465783 5.938046 8.097130 5.669251 4.803877 47 H 5.842987 9.912826 11.767388 3.501611 8.899454 48 H 4.859522 7.896523 10.097940 3.501969 7.222370 11 12 13 14 15 11 C 0.000000 12 C 2.543487 0.000000 13 C 2.520953 2.530243 0.000000 14 C 1.530742 3.901663 3.061573 0.000000 15 C 1.507393 2.887549 3.860830 2.489342 0.000000 16 C 3.168126 3.064726 1.393496 3.845705 4.493098 17 C 3.546975 3.661580 1.395461 3.582220 4.887807 18 C 3.670670 4.420554 5.879326 4.268778 2.216331 19 C 4.441652 4.372773 2.449508 4.859033 5.828222 20 C 4.721490 4.817042 2.436657 4.642949 6.143691 21 C 4.798021 2.528260 3.430965 6.003435 5.392016 22 C 3.914208 4.501516 6.160182 4.777442 2.434858 23 C 5.056484 5.075035 2.789211 5.164912 6.511778 24 C 4.939009 5.567458 7.018263 5.309613 3.584897 25 C 5.598350 3.473278 4.011094 6.515454 6.179091 26 C 6.159407 6.710736 8.315167 6.569343 4.720763 27 C 5.221673 5.821102 7.023011 5.356641 4.125503 28 C 7.353728 7.850078 9.420054 7.642005 5.971453 29 C 6.585032 7.102144 8.296927 6.623567 5.511316 30 C 7.535542 8.019904 9.411402 7.664635 6.300668 31 C 8.919702 9.358130 10.720220 8.976598 7.721206 32 H 1.095124 2.808736 2.641680 2.159848 2.117426 33 H 2.859087 1.092782 3.454924 4.187066 2.640583 34 H 2.721493 1.089929 2.897775 4.204021 3.029699 35 H 2.159669 4.169078 3.513183 1.090447 2.735122 36 H 2.170105 4.239787 2.692681 1.092367 3.443191 37 H 2.162450 4.697496 4.010991 1.092030 2.723006 38 H 3.226794 2.447871 2.688912 3.763829 3.748470 39 H 3.731900 3.917299 2.133003 3.572576 4.906698 40 H 5.160424 5.044417 3.426021 5.652058 6.478843 41 H 5.602207 5.736730 3.423532 5.338237 6.998062 42 H 4.941616 2.861259 3.750781 6.230466 5.526107 43 H 4.949119 5.359100 7.156619 5.826433 3.494465 44 H 6.458023 4.456336 4.798641 7.242614 7.037197 45 H 6.335694 6.879835 8.581797 6.866486 4.840584 46 H 4.574949 5.213940 6.171673 4.610461 3.723762 47 H 8.291889 8.757447 10.407972 8.612581 6.867232 48 H 7.055926 7.540764 8.548457 6.961758 6.148734 16 17 18 19 20 16 C 0.000000 17 C 2.373092 0.000000 18 C 6.632548 6.767164 0.000000 19 C 1.383834 2.789408 7.989956 0.000000 20 C 2.755847 1.392027 8.106364 2.427812 0.000000 21 C 3.400076 4.187116 6.865295 4.127880 4.806986 22 C 6.649218 7.245686 1.368306 8.004663 8.519574 23 C 2.362503 2.386246 8.616330 1.386725 1.385422 24 C 7.908880 7.745264 1.475106 9.256336 9.116395 25 C 4.532967 4.157209 7.381066 5.130337 4.789898 26 C 9.123339 9.105609 2.508320 10.485118 10.472777 27 C 8.096983 7.515218 2.483862 9.393270 8.887505 28 C 10.318957 10.099502 3.779122 11.672177 11.478110 29 C 9.420241 8.686451 3.763367 10.698244 10.046156 30 C 10.451537 9.912052 4.266945 11.768599 11.284909 31 C 11.805817 11.137967 5.705360 13.107452 12.499504 32 H 2.765660 3.843090 4.315368 3.984516 4.807567 33 H 4.122888 4.471068 3.654419 5.449173 5.722781 34 H 2.942200 4.210854 4.674294 4.230478 5.210854 35 H 4.556733 3.776864 4.067311 5.573899 4.937443 36 H 3.388402 2.955221 5.334101 4.163545 3.801719 37 H 4.578495 4.587353 4.290738 5.535854 5.538825 38 H 3.964655 2.856868 4.914084 5.015522 4.170853 39 H 3.354531 1.083656 6.546524 3.873022 2.148849 40 H 2.153664 3.872018 8.654530 1.082655 3.413033 41 H 3.838869 2.167470 8.869714 3.400132 1.083191 42 H 3.332213 4.693975 7.089842 3.994705 5.205143 43 H 7.564377 8.280562 2.213340 8.911229 9.542800 44 H 5.407494 4.677102 8.122376 5.877270 5.193258 45 H 9.246808 9.497450 2.735732 10.611976 10.839510 46 H 7.328028 6.549960 2.671928 8.579293 7.911125 47 H 11.255132 11.132995 4.655770 12.617336 12.510349 48 H 9.759738 8.770465 4.633490 10.982012 10.095240 21 22 23 24 25 21 C 0.000000 22 C 6.831978 0.000000 23 C 4.757327 8.823886 0.000000 24 C 7.929261 2.537248 9.767574 0.000000 25 C 2.090771 7.697665 5.219947 8.158626 0.000000 26 C 9.009417 3.023676 11.071081 1.401140 9.319640 27 C 8.098197 3.766999 9.712894 1.400674 7.980152 28 C 10.085578 4.405676 12.173485 2.421827 10.193353 29 C 9.278175 4.948557 10.947585 2.421693 8.980484 30 C 10.206330 5.204365 12.117169 2.791986 10.038578 31 C 11.468814 6.618644 13.394489 4.230417 11.157473 32 H 4.770848 4.231472 4.835955 5.697013 5.925445 33 H 3.246750 3.812927 6.102558 4.685999 3.888094 34 H 2.643445 4.437653 5.189329 5.965165 4.134345 35 H 6.320197 4.867181 5.700157 4.857463 6.509380 36 H 5.985737 5.799164 4.306278 6.372064 6.460598 37 H 6.875932 4.680486 5.932074 5.329841 7.535573 38 H 3.771329 5.618204 5.061628 5.617998 3.252518 39 H 4.682870 7.215596 3.372764 7.353395 4.243146 40 H 4.579032 8.521060 2.162817 9.984812 5.827793 41 H 5.644603 9.387530 2.141176 9.781389 5.305629 42 H 1.081179 6.855486 4.881404 8.268113 3.151685 43 H 7.550963 1.079865 9.794095 2.942188 8.482817 44 H 3.134985 8.547612 5.753868 8.771340 1.080450 45 H 9.151753 2.727819 11.316316 2.161709 9.683738 46 H 7.456139 4.030211 8.801695 2.146149 7.222937 47 H 10.958356 5.069984 13.168328 3.406345 11.127953 48 H 9.609891 5.890876 11.099520 3.406471 9.087778 26 27 28 29 30 26 C 0.000000 27 C 2.416203 0.000000 28 C 1.385813 2.791104 0.000000 29 C 2.790262 1.386877 2.427760 0.000000 30 C 2.407522 2.408020 1.399988 1.398943 0.000000 31 C 3.722100 3.723227 2.455826 2.455828 1.438431 32 H 6.806850 6.149667 8.076305 7.528728 8.390840 33 H 5.783722 4.967124 6.882950 6.210581 7.065646 34 H 6.994082 6.434465 8.226481 7.755283 8.561047 35 H 6.180277 4.651183 7.119140 5.834554 6.970203 36 H 7.650640 6.340349 8.706404 7.575337 8.672744 37 H 6.464594 5.526942 7.556439 6.767725 7.687664 38 H 6.954642 5.263391 7.816659 6.352313 7.553876 39 H 8.743669 6.944261 9.629590 8.023535 9.309116 40 H 11.155406 10.228496 12.390876 11.560327 12.575592 41 H 11.162363 9.422083 12.094014 10.501744 11.793216 42 H 9.278880 8.598139 10.434824 9.833009 10.685715 43 H 2.917002 4.305016 4.248330 5.303504 5.278765 44 H 9.938706 8.449210 10.711465 9.340512 10.437016 45 H 1.084574 3.403675 2.134175 3.874711 3.386249 46 H 3.393905 1.083588 3.874607 2.149183 3.394935 47 H 2.149521 3.875187 1.084118 3.408320 2.156266 48 H 3.874447 2.150729 3.408214 1.084214 2.154823 31 32 33 34 35 31 C 0.000000 32 H 9.800331 0.000000 33 H 8.391543 3.331691 0.000000 34 H 9.940107 2.564528 1.782791 0.000000 35 H 8.218855 3.061708 4.263062 4.697187 0.000000 36 H 9.956988 2.504134 4.745578 4.524030 1.777709 37 H 9.000187 2.488977 4.907753 4.832384 1.774801 38 H 8.734404 4.038590 2.563263 3.505400 3.447032 39 H 10.466298 4.296353 4.513003 4.670683 3.443502 40 H 13.940954 4.520372 6.127615 4.696878 6.460840 41 H 12.943703 5.781353 6.577666 6.218522 5.488250 42 H 11.995003 4.679081 3.638125 2.535597 6.706020 43 H 6.621423 5.167922 4.628000 5.199345 5.929800 44 H 11.467676 6.865587 4.777469 5.186092 7.123646 45 H 4.587846 6.828745 5.987151 6.996914 6.638561 46 H 4.602104 5.587152 4.466080 5.936121 3.806082 47 H 2.673661 8.952883 7.776907 9.065982 8.135439 48 H 2.673175 8.064150 6.697952 8.296657 6.060724 36 37 38 39 40 36 H 0.000000 37 H 1.774224 0.000000 38 H 3.960063 4.799067 0.000000 39 H 3.086386 4.627002 2.395615 0.000000 40 H 4.984889 6.206444 5.990793 4.955611 0.000000 41 H 4.456793 6.227096 4.730921 2.502851 4.297049 42 H 6.207176 6.992357 4.582158 5.347028 4.208608 43 H 6.843870 5.658105 6.596094 8.270446 9.361377 44 H 7.146888 8.296627 3.770068 4.605068 6.603256 45 H 7.953821 6.668399 7.474203 9.247684 11.194406 46 H 5.519701 4.931871 4.344795 5.922376 9.466103 47 H 9.688629 8.464460 8.850144 10.689216 13.298946 48 H 7.827892 7.188216 6.446290 8.002289 11.900671 41 42 43 44 45 41 H 0.000000 42 H 6.128801 0.000000 43 H 10.429665 7.506006 0.000000 44 H 5.509691 4.167952 9.335988 0.000000 45 H 11.600731 9.299480 2.266930 10.381969 0.000000 46 H 8.399925 8.022824 4.773949 7.660863 4.294658 47 H 13.147291 11.261019 4.704744 11.656264 2.461986 48 H 10.446197 10.255014 6.323597 9.333621 4.958863 46 47 48 46 H 0.000000 47 H 4.958707 0.000000 48 H 2.485778 4.300620 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2892946 0.0617388 0.0598292 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3107.4409744788 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : TetraHydroFuran, Eps= 7.425700 Eps(inf)= 1.974025 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-44069.chk" B after Tr= 0.000428 0.000145 -0.000221 Rot= 1.000000 -0.000005 -0.000012 -0.000010 Ang= -0.00 deg. ExpMin= 1.17D-01 ExpMax= 2.19D+04 ExpMxC= 3.30D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 1009 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 1009 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= 41359107. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 731. Iteration 1 A*A^-1 deviation from orthogonality is 2.33D-15 for 2762 1499. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 731. Iteration 1 A^-1*A deviation from orthogonality is 2.09D-15 for 3409 3134. Error on total polarization charges = 0.00946 SCF Done: E(RM062X) = -1794.87932472 A.U. after 10 cycles NFock= 10 Conv=0.83D-08 -V/T= 2.0070 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000038671 0.000000880 0.000002660 2 9 0.000001996 -0.000002985 -0.000000139 3 9 0.000002781 0.000001663 0.000001039 4 8 0.000003762 -0.000002160 0.000004781 5 7 0.000005335 0.000000969 0.000009079 6 7 0.000003381 0.000006393 -0.000011972 7 7 0.000000170 -0.000000822 0.000001112 8 7 0.000001028 -0.000003958 0.000006082 9 7 -0.035992028 -0.010339408 0.016834111 10 6 0.000000993 0.000003584 -0.000004828 11 6 -0.000001320 -0.000002145 -0.000003952 12 6 -0.000001303 -0.000001556 -0.000000950 13 6 -0.000002321 0.000004013 0.000004661 14 6 0.000006043 -0.000002811 -0.000001648 15 6 0.000019531 0.000001816 -0.000019214 16 6 -0.000001726 0.000001633 -0.000000040 17 6 0.000000766 -0.000002845 -0.000001426 18 6 0.000013492 0.000001776 -0.000043700 19 6 0.000000841 -0.000000354 0.000000344 20 6 0.000000625 0.000002461 0.000000235 21 6 -0.000004613 -0.000002573 0.000002367 22 6 -0.000011896 -0.000003106 0.000027342 23 6 -0.000002671 0.000000337 -0.000000211 24 6 -0.000100208 -0.000023471 0.000046861 25 6 0.000000331 -0.000000645 0.000004143 26 6 0.000168503 0.000018161 -0.000007562 27 6 0.000101824 0.000057561 -0.000114583 28 6 -0.000012369 -0.000137749 0.000418162 29 6 -0.000373765 0.000029466 -0.000246096 30 6 0.000899876 0.000257920 -0.000414822 31 6 0.035218582 0.010122265 -0.016474085 32 1 -0.000004326 0.000001618 -0.000004660 33 1 0.000000176 0.000001684 -0.000000259 34 1 0.000001885 -0.000003029 0.000001977 35 1 -0.000001657 0.000002874 -0.000003338 36 1 0.000000639 0.000001470 -0.000000041 37 1 0.000001067 0.000000974 -0.000004568 38 1 -0.000003744 0.000002360 -0.000000589 39 1 -0.000000956 0.000003157 0.000000406 40 1 0.000000348 -0.000001416 -0.000000195 41 1 -0.000000307 0.000003191 0.000000755 42 1 0.000000646 -0.000002221 0.000003826 43 1 0.000001668 -0.000003545 0.000003339 44 1 -0.000000403 0.000000923 0.000005796 45 1 0.000019644 0.000002252 -0.000013100 46 1 0.000013116 0.000005986 -0.000010861 47 1 -0.000009532 -0.000000837 -0.000006758 48 1 -0.000002575 0.000000248 0.000010521 ------------------------------------------------------------------- Cartesian Forces: Max 0.035992028 RMS 0.004788180 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.041058052 RMS 0.002547146 Search for a local minimum. Step number 267 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 63 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Use linear search instead of GDIIS. Skip linear search -- no minimum in search direction. Steepest descent instead of Quadratic search. Steepest descent step scaled to max of 0.05000. Iteration 1 RMS(Cart)= 0.00313854 RMS(Int)= 0.00000014 Iteration 2 RMS(Cart)= 0.00000028 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29783 0.00002 0.00000 0.00002 0.00002 3.29785 R2 3.24217 -0.00004 0.00000 -0.00005 -0.00005 3.24212 R3 2.55464 0.00000 0.00000 0.00000 0.00000 2.55464 R4 2.53214 -0.00000 0.00000 -0.00000 -0.00000 2.53213 R5 2.65869 -0.00000 0.00000 -0.00000 -0.00000 2.65869 R6 1.83934 0.00000 0.00000 0.00000 0.00000 1.83934 R7 2.54914 0.00000 0.00000 0.00000 0.00000 2.54914 R8 2.74125 -0.00000 0.00000 -0.00001 -0.00001 2.74124 R9 2.53557 0.00000 0.00000 0.00000 0.00000 2.53557 R10 2.44883 -0.00002 0.00000 -0.00003 -0.00003 2.44880 R11 2.60882 -0.00002 0.00000 -0.00002 -0.00002 2.60880 R12 2.49833 -0.00000 0.00000 -0.00000 -0.00000 2.49833 R13 2.49886 -0.00000 0.00000 -0.00000 -0.00000 2.49886 R14 2.56132 0.00000 0.00000 0.00000 0.00000 2.56132 R15 2.22104 -0.04106 0.00000 -0.05000 -0.05000 2.17104 R16 2.93984 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2.62053 R35 2.04592 -0.00000 0.00000 -0.00000 -0.00000 2.04592 R36 2.61807 0.00000 0.00000 0.00000 0.00000 2.61807 R37 2.04693 -0.00000 0.00000 -0.00000 -0.00000 2.04693 R38 2.04313 0.00000 0.00000 0.00000 0.00000 2.04313 R39 2.04065 0.00000 0.00000 0.00001 0.00001 2.04066 R40 2.64777 0.00013 0.00000 0.00015 0.00015 2.64792 R41 2.64689 0.00012 0.00000 0.00015 0.00015 2.64704 R42 2.04175 -0.00000 0.00000 -0.00000 -0.00000 2.04175 R43 2.61881 -0.00016 0.00000 -0.00019 -0.00019 2.61862 R44 2.04955 -0.00001 0.00000 -0.00002 -0.00002 2.04953 R45 2.62082 -0.00015 0.00000 -0.00019 -0.00019 2.62063 R46 2.04768 -0.00001 0.00000 -0.00001 -0.00001 2.04768 R47 2.64559 0.00030 0.00000 0.00037 0.00037 2.64596 R48 2.04869 -0.00001 0.00000 -0.00001 -0.00001 2.04867 R49 2.64362 0.00031 0.00000 0.00038 0.00038 2.64400 R50 2.04887 -0.00001 0.00000 -0.00001 -0.00001 2.04885 R51 2.71824 -0.00088 0.00000 -0.00107 -0.00107 2.71717 A1 1.56069 0.00000 0.00000 0.00001 0.00001 1.56070 A2 1.87634 -0.00000 0.00000 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Maximum Force 0.041058 0.000002 NO RMS Force 0.002547 0.000001 NO Maximum Displacement 0.044419 0.000006 NO RMS Displacement 0.003139 0.000004 NO Predicted change in Energy=-1.964820D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.754677 -1.552938 2.612418 2 9 0 -3.554454 -0.920727 1.741803 3 9 0 -6.939671 -0.985293 -1.487754 4 8 0 -0.783932 0.305459 -1.224045 5 7 0 -2.200288 2.003655 0.785062 6 7 0 1.568571 -1.038920 0.238894 7 7 0 -1.991542 2.742652 -0.323979 8 7 0 -3.825636 3.466254 0.768384 9 7 0 8.685855 0.780729 -1.727087 10 6 0 -1.506063 -0.180392 -0.118653 11 6 0 -0.867611 -1.539700 0.287370 12 6 0 -1.384793 0.832534 1.045246 13 6 0 -2.976284 -0.397469 -0.489801 14 6 0 -0.780681 -2.489354 -0.910032 15 6 0 0.497717 -1.352054 0.898020 16 6 0 -3.934307 -0.762169 0.454135 17 6 0 -3.421038 -0.239142 -1.802979 18 6 0 2.667513 -0.933606 1.067785 19 6 0 -5.270027 -0.965717 0.155114 20 6 0 -4.753103 -0.434497 -2.156784 21 6 0 -3.302875 2.437744 1.414506 22 6 0 2.413304 -1.174532 2.390516 23 6 0 -5.652830 -0.794475 -1.166682 24 6 0 3.972196 -0.574435 0.480769 25 6 0 -2.989950 3.608570 -0.289188 26 6 0 5.155655 -0.658504 1.226275 27 6 0 4.032580 -0.139753 -0.849460 28 6 0 6.372428 -0.308325 0.663214 29 6 0 5.245079 0.211423 -1.423633 30 6 0 6.418534 0.128973 -0.666131 31 6 0 7.678791 0.491263 -1.256003 32 1 0 -1.520759 -1.972906 1.052240 33 1 0 -0.339894 1.141584 1.127996 34 1 0 -1.714426 0.405286 1.992214 35 1 0 -0.119601 -2.068651 -1.668356 36 1 0 -1.769535 -2.646957 -1.346600 37 1 0 -0.382056 -3.454868 -0.591584 38 1 0 -1.022192 1.241940 -1.340749 39 1 0 -2.695383 0.035917 -2.559337 40 1 0 -5.980169 -1.244413 0.923338 41 1 0 -5.095617 -0.312589 -3.177139 42 1 0 -3.671126 1.983447 2.323875 43 1 0 3.092020 -1.143713 3.229868 44 1 0 -3.111631 4.366480 -1.049543 45 1 0 5.132630 -1.011230 2.251622 46 1 0 3.115762 -0.079317 -1.423871 47 1 0 7.286467 -0.376450 1.242168 48 1 0 5.289293 0.550001 -2.452669 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.441427 0.000000 3 F 8.737084 4.679092 0.000000 4 O 4.532043 4.239763 6.295134 0.000000 5 N 4.971962 3.361716 6.046591 2.987716 0.000000 6 N 2.561300 5.340234 8.681842 3.079256 4.874409 7 N 5.883557 4.486702 6.303644 2.865022 1.348949 8 N 7.040740 4.501854 5.882486 4.817921 2.186602 9 N 9.337071 12.835627 15.726830 9.495040 11.238974 10 C 3.801786 2.864490 5.660954 1.406918 2.463475 11 C 2.835109 3.117311 6.350460 2.386628 3.818257 12 C 3.567049 2.875161 6.370028 2.405936 1.450604 13 C 4.987880 2.363925 4.129151 2.416533 2.827162 14 C 3.954979 4.145677 6.366249 2.812400 5.007570 15 C 1.745149 4.161502 7.819282 2.982136 4.307292 16 C 5.222076 1.351857 3.585099 3.725719 3.281176 17 C 6.217588 3.612180 3.610663 2.754285 3.635702 18 C 2.535430 6.258382 9.941401 4.324378 5.692356 19 C 6.533011 2.337262 2.342458 4.862409 4.317094 20 C 7.371014 4.107573 2.352033 4.143894 4.595205 21 C 5.815864 3.383747 5.776381 4.225360 1.341764 22 C 1.715656 6.008277 10.126941 5.047549 5.827829 23 C 7.477501 3.588650 1.339947 4.991926 4.853750 24 C 3.981686 7.639411 11.095618 5.128485 6.696170 25 C 7.005906 4.995811 6.175794 4.080566 2.086464 26 C 4.700001 8.729291 12.400389 6.497075 7.835282 27 C 4.972559 8.055287 11.023278 4.851527 6.790766 28 C 6.075161 10.004068 13.501738 7.426437 8.879839 29 C 6.290182 9.419848 12.243545 6.033046 7.970189 30 C 6.756995 10.313123 13.429754 7.226197 8.938930 31 C 8.190653 11.711804 14.694671 8.464822 10.200464 32 H 2.790724 2.391338 6.065605 3.303837 4.043041 33 H 3.265279 3.868241 7.410993 2.535423 2.078902 34 H 3.211817 2.281824 6.430169 3.349643 2.061083 35 H 4.399472 4.974448 6.907941 2.505024 5.189624 36 H 4.821032 3.962833 5.432436 3.114995 5.133977 37 H 3.895527 4.683020 7.064294 3.834263 5.915792 38 H 5.157145 4.537798 6.324456 0.973337 2.546997 39 H 6.416730 4.489207 4.495013 2.347190 3.911792 40 H 6.950276 2.580455 2.607902 5.832173 4.985636 41 H 8.323664 5.190473 2.589805 4.773593 5.426505 42 H 5.672478 2.964229 5.833123 4.872297 2.128783 43 H 2.451913 6.814666 11.086743 6.079510 6.625068 44 H 7.962274 5.995187 6.594497 4.684071 3.127181 45 H 4.426070 8.702502 12.638199 6.987105 8.063003 46 H 4.902848 7.431101 10.096367 3.923722 6.121972 47 H 6.776872 10.866069 14.498489 8.466318 9.791443 48 H 7.116193 9.897904 12.362676 6.201078 8.287933 6 7 8 9 10 6 N 0.000000 7 N 5.224129 0.000000 8 N 7.048008 2.254053 0.000000 9 N 7.604731 10.946445 13.037516 0.000000 10 C 3.212209 2.970191 4.411947 10.362722 0.000000 11 C 2.487592 4.469397 5.834454 10.035494 1.555697 12 C 3.588162 2.427236 3.601506 10.445404 1.547703 13 C 4.647382 3.295083 4.151239 11.786624 1.531804 14 C 2.990447 5.402178 6.896237 10.048698 2.546324 15 C 1.295851 4.945332 6.474895 8.859208 2.534077 16 C 5.514035 4.082103 4.241476 12.899874 2.561819 17 C 5.450238 3.622430 4.528307 12.150010 2.550988 18 C 1.380516 6.095792 7.849165 6.853517 4.403828 19 C 6.839503 4.972926 4.701567 14.190116 3.854751 20 C 6.787353 4.591260 4.963130 13.500630 3.842111 21 C 6.099201 2.198839 1.322340 12.503797 3.526151 22 C 2.315479 6.489645 7.943084 7.753876 4.758748 23 C 7.360981 5.160082 5.023637 14.435831 4.321012 24 C 2.460013 6.871452 8.787267 5.378632 5.525025 25 C 6.531321 1.322060 1.355391 12.099118 4.072743 26 C 3.739894 8.065579 9.893779 4.822453 6.812922 27 C 2.839781 6.698838 8.796150 4.823949 5.586797 28 C 4.877587 8.957623 10.874695 3.500218 7.918226 29 C 4.224224 7.745001 9.883154 3.500733 6.887264 30 C 5.070028 8.813499 10.869144 2.586727 7.949508 31 C 6.473868 9.972600 12.054067 1.148864 9.279344 32 H 3.328336 4.934785 5.914177 10.930788 2.141101 33 H 3.031062 2.720219 4.205212 9.473429 2.159097 34 H 3.992234 3.302245 3.914651 11.051697 2.200498 35 H 2.747339 5.334805 7.092783 9.255186 2.808804 36 H 4.030202 5.490257 6.787640 11.009495 2.767890 37 H 3.214256 6.408690 7.849183 10.072569 3.494174 38 H 3.796005 2.055625 4.153951 9.726672 1.936667 39 H 5.212166 3.580311 4.911049 11.435906 2.723639 40 H 7.582491 5.775953 5.182317 15.040552 4.715455 41 H 7.523845 5.206755 5.608891 13.900610 4.717702 42 H 6.398147 3.226225 2.154563 13.059548 3.916075 43 H 3.358244 7.319581 8.669755 7.717893 5.769137 44 H 7.265171 2.101870 2.150598 12.348981 4.911053 45 H 4.093209 8.454536 10.124148 5.627313 7.097939 46 H 2.465650 5.937830 8.096917 5.644249 4.803653 47 H 5.842924 9.912773 11.767314 3.480492 8.899374 48 H 4.859316 7.896176 10.097605 3.480853 7.222047 11 12 13 14 15 11 C 0.000000 12 C 2.543491 0.000000 13 C 2.520950 2.530241 0.000000 14 C 1.530742 3.901666 3.061576 0.000000 15 C 1.507390 2.887549 3.860824 2.489338 0.000000 16 C 3.168120 3.064720 1.393496 3.845708 4.493087 17 C 3.546971 3.661581 1.395461 3.582219 4.887802 18 C 3.670627 4.420514 5.879282 4.268742 2.216289 19 C 4.441645 4.372766 2.449506 4.859036 5.828210 20 C 4.721484 4.817040 2.436655 4.642947 6.143683 21 C 4.798021 2.528259 3.430959 6.003435 5.392015 22 C 3.914202 4.501511 6.160171 4.777438 2.434858 23 C 5.056476 5.075030 2.789208 5.164912 6.511768 24 C 4.938914 5.567362 7.018169 5.309528 3.584801 25 C 5.598341 3.473273 4.011082 6.515442 6.179083 26 C 6.159365 6.710694 8.315135 6.569315 4.720715 27 C 5.221504 5.820926 7.022816 5.356470 4.125363 28 C 7.353619 7.849967 9.419968 7.641921 5.971326 29 C 6.584751 7.101855 8.296601 6.623275 5.511078 30 C 7.535353 8.019708 9.411207 7.664451 6.300483 31 C 8.918957 9.357391 10.719492 8.975881 7.720457 32 H 1.095124 2.808742 2.641675 2.159848 2.117424 33 H 2.859094 1.092782 3.454924 4.187070 2.640588 34 H 2.721499 1.089930 2.897775 4.204028 3.029699 35 H 2.159670 4.169079 3.513186 1.090447 2.735120 36 H 2.170102 4.239789 2.692683 1.092366 3.443185 37 H 2.162451 4.697500 4.010993 1.092030 2.723004 38 H 3.226793 2.447870 2.688912 3.763828 3.748468 39 H 3.731898 3.917303 2.133004 3.572574 4.906696 40 H 5.160417 5.044408 3.426019 5.652061 6.478829 41 H 5.602201 5.736729 3.423530 5.338234 6.998056 42 H 4.941621 2.861261 3.750779 6.230471 5.526109 43 H 4.949118 5.359102 7.156614 5.826434 3.494471 44 H 6.458012 4.456331 4.798629 7.242599 7.037188 45 H 6.335650 6.879797 8.581759 6.866452 4.840540 46 H 4.574749 5.213733 6.171445 4.610269 3.723601 47 H 8.291790 8.757349 10.407892 8.612503 6.867123 48 H 7.055646 7.540468 8.548117 6.961465 6.148507 16 17 18 19 20 16 C 0.000000 17 C 2.373092 0.000000 18 C 6.632494 6.767128 0.000000 19 C 1.383833 2.789409 7.989902 0.000000 20 C 2.755847 1.392027 8.106325 2.427813 0.000000 21 C 3.400067 4.187110 6.865257 4.127869 4.806978 22 C 6.649194 7.245682 1.368315 8.004636 8.519565 23 C 2.362502 2.386245 8.616282 1.386725 1.385422 24 C 7.908776 7.745182 1.475056 9.256232 9.116310 25 C 4.532956 4.157197 7.381032 5.130327 4.789886 26 C 9.123286 9.105597 2.508316 10.485065 10.472762 27 C 8.096792 7.515018 2.483836 9.393076 8.887305 28 C 10.318840 10.099449 3.779027 11.672064 11.478055 29 C 9.419926 8.686110 3.763257 10.697923 10.045814 30 C 10.451336 9.911867 4.266813 11.768400 11.284725 31 C 11.805071 11.137274 5.704660 13.106713 12.498817 32 H 2.765651 3.843082 4.315323 3.984504 4.807555 33 H 4.122883 4.471070 3.654386 5.449167 5.722781 34 H 2.942194 4.210856 4.674248 4.230470 5.210852 35 H 4.556736 3.776866 4.067284 5.573903 4.937445 36 H 3.388408 2.955218 5.334062 4.163551 3.801717 37 H 4.578498 4.587350 4.290703 5.535855 5.538822 38 H 3.964653 2.856873 4.914058 5.015521 4.170857 39 H 3.354532 1.083656 6.546499 3.873023 2.148849 40 H 2.153663 3.872019 8.654471 1.082655 3.413035 41 H 3.838869 2.167469 8.869680 3.400133 1.083191 42 H 3.332207 4.693973 7.089803 3.994694 5.205135 43 H 7.564359 8.280563 2.213358 8.911207 9.542796 44 H 5.407483 4.677088 8.122345 5.877261 5.193245 45 H 9.246747 9.497429 2.735744 10.611913 10.839483 46 H 7.327801 6.549735 2.671908 8.579065 7.910901 47 H 11.255023 11.132944 4.655703 12.617229 12.510296 48 H 9.759410 8.770103 4.633402 10.981674 10.094875 21 22 23 24 25 21 C 0.000000 22 C 6.831972 0.000000 23 C 4.757316 8.823867 0.000000 24 C 7.929171 2.537202 9.767479 0.000000 25 C 2.090772 7.697665 5.219936 8.158544 0.000000 26 C 9.009379 3.023612 11.071047 1.401221 9.319626 27 C 8.098020 3.766997 9.712696 1.400751 7.979960 28 C 10.085476 4.405513 12.173401 2.421820 10.193295 29 C 9.277880 4.948490 10.947250 2.421684 8.980161 30 C 10.206138 5.204237 12.116977 2.791904 10.038389 31 C 11.468103 6.617955 13.393775 4.229768 11.156808 32 H 4.770850 4.231458 4.835941 5.696916 5.925439 33 H 3.246749 3.812932 6.102554 4.685909 3.888088 34 H 2.643446 4.437638 5.189323 5.965064 4.134343 35 H 6.320195 4.867186 5.700161 4.857388 6.509366 36 H 5.985735 5.799157 4.306279 6.371978 6.460584 37 H 6.875933 4.680480 5.932073 5.329760 7.535563 38 H 3.771325 5.618213 5.061630 5.617923 3.252505 39 H 4.682867 7.215602 3.372764 7.353325 4.243134 40 H 4.579020 8.521026 2.162817 9.984704 5.827784 41 H 5.644595 9.387525 2.141177 9.781313 5.305618 42 H 1.081179 6.855477 4.881393 8.268021 3.151686 43 H 7.550964 1.079868 9.794081 2.942164 8.482825 44 H 3.134985 8.547615 5.753857 8.771265 1.080450 45 H 9.151718 2.727763 11.316269 2.161786 9.683728 46 H 7.455929 4.030198 8.801467 2.146224 7.222724 47 H 10.958264 5.069848 13.168247 3.406364 11.127902 48 H 9.609577 5.890821 11.099164 3.406488 9.087429 26 27 28 29 30 26 C 0.000000 27 C 2.416418 0.000000 28 C 1.385713 2.791324 0.000000 29 C 2.790481 1.386778 2.428165 0.000000 30 C 2.407527 2.408028 1.400184 1.399144 0.000000 31 C 3.721543 3.722675 2.455468 2.455476 1.437863 32 H 6.806794 6.149511 8.076173 7.528466 8.390653 33 H 5.783686 4.966959 6.882842 6.210308 7.065452 34 H 6.994020 6.434303 8.226341 7.755018 8.560852 35 H 6.180269 4.651004 7.119087 5.834245 6.970022 36 H 7.650613 6.340170 8.706326 7.575030 8.672560 37 H 6.464557 5.526798 7.556342 6.767469 7.687489 38 H 6.954645 5.263189 7.816623 6.351970 7.553688 39 H 8.743676 6.944064 9.629565 8.023189 9.308940 40 H 11.155341 10.228305 12.390746 11.560014 12.575390 41 H 11.162360 9.421886 12.093981 10.501398 11.793040 42 H 9.278830 8.597972 10.434701 9.832731 10.685525 43 H 2.916916 4.305056 4.248136 5.303502 5.278658 44 H 9.938703 8.449018 10.711428 9.340184 10.436834 45 H 1.084566 3.403864 2.134060 3.874923 3.386281 46 H 3.394097 1.083585 3.874821 2.149074 3.394975 47 H 2.149458 3.875399 1.084111 3.408718 2.156471 48 H 3.874657 2.150667 3.408611 1.084207 2.155033 31 32 33 34 35 31 C 0.000000 32 H 9.799583 0.000000 33 H 8.390809 3.331701 0.000000 34 H 9.939358 2.564538 1.782792 0.000000 35 H 8.218157 3.061708 4.263064 4.697191 0.000000 36 H 9.956279 2.504130 4.745581 4.524036 1.777709 37 H 8.999480 2.488978 4.907759 4.832392 1.774801 38 H 8.733716 4.038589 2.563260 3.505399 3.447029 39 H 10.465634 4.296347 4.513009 4.670688 3.443502 40 H 13.940204 4.520360 6.127607 4.696867 6.460845 41 H 12.943045 5.781341 6.577667 6.218521 5.488252 42 H 11.994280 4.679088 3.638127 2.535600 6.706023 43 H 6.620774 5.167916 4.628010 5.199337 5.929807 44 H 11.467045 6.865579 4.777463 5.186090 7.123628 45 H 4.587358 6.828684 5.987125 6.996856 6.638546 46 H 4.601627 5.586962 4.465891 5.935925 3.805890 47 H 2.673519 8.952764 7.776814 9.065857 8.135388 48 H 2.673043 8.063886 6.697677 8.296385 6.060414 36 37 38 39 40 36 H 0.000000 37 H 1.774223 0.000000 38 H 3.960060 4.799065 0.000000 39 H 3.086379 4.626998 2.395624 0.000000 40 H 4.984896 6.206446 5.990791 4.955612 0.000000 41 H 4.456788 6.227091 4.730928 2.502850 4.297050 42 H 6.207180 6.992364 4.582156 5.347028 4.208594 43 H 6.843867 5.658103 6.596106 8.270456 9.361348 44 H 7.146870 8.296613 3.770053 4.605053 6.603248 45 H 7.953785 6.668354 7.474205 9.247683 11.194330 46 H 5.519500 4.931711 4.344571 5.922159 9.465876 47 H 9.688555 8.464369 8.850111 10.689192 13.298821 48 H 7.827578 7.187963 6.445928 8.001919 11.900341 41 42 43 44 45 41 H 0.000000 42 H 6.128794 0.000000 43 H 10.429664 7.506004 0.000000 44 H 5.509678 4.167953 9.335998 0.000000 45 H 11.600715 9.299432 2.266850 10.381970 0.000000 46 H 8.399709 8.022621 4.773970 7.660656 4.294819 47 H 13.147257 11.260908 4.704576 11.656233 2.461901 48 H 10.445826 10.254718 6.323599 9.333262 4.959066 46 47 48 46 H 0.000000 47 H 4.958915 0.000000 48 H 2.485699 4.301027 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2894409 0.0617862 0.0598769 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3108.3184113237 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : TetraHydroFuran, Eps= 7.425700 Eps(inf)= 1.974025 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-44069.chk" B after Tr= -0.000428 -0.000143 0.000223 Rot= 1.000000 0.000005 0.000012 0.000010 Ang= 0.00 deg. ExpMin= 1.17D-01 ExpMax= 2.19D+04 ExpMxC= 3.30D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 1009 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 1009 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= 41314563. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 37. Iteration 1 A*A^-1 deviation from orthogonality is 3.19D-15 for 1344 232. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 37. Iteration 1 A^-1*A deviation from orthogonality is 2.18D-15 for 1622 869. Error on total polarization charges = 0.00945 SCF Done: E(RM062X) = -1794.87981446 A.U. after 10 cycles NFock= 10 Conv=0.79D-08 -V/T= 2.0070 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000019698 -0.000012557 -0.000005852 2 9 -0.000000273 -0.000002797 -0.000000607 3 9 -0.000001919 0.000001082 -0.000000210 4 8 0.000000384 0.000003586 -0.000000139 5 7 0.000002814 0.000003837 0.000007915 6 7 -0.000001445 -0.000004507 0.000004214 7 7 -0.000001880 -0.000000364 0.000004037 8 7 -0.000001194 -0.000000065 0.000003825 9 7 0.020416406 0.005870911 -0.009552268 10 6 0.000002566 -0.000003358 -0.000002731 11 6 0.000002411 -0.000001441 -0.000001573 12 6 0.000002022 -0.000005237 0.000000286 13 6 -0.000001383 0.000007380 0.000002957 14 6 0.000001249 0.000000683 -0.000001072 15 6 -0.000012681 -0.000008135 0.000015067 16 6 0.000000324 0.000001494 0.000000569 17 6 0.000000448 -0.000002942 0.000000077 18 6 -0.000006098 -0.000008228 0.000021945 19 6 -0.000000364 -0.000000567 -0.000000216 20 6 -0.000000931 0.000001859 0.000000597 21 6 -0.000000539 -0.000004791 0.000000800 22 6 0.000004769 0.000010598 -0.000016018 23 6 0.000001354 0.000000937 0.000000377 24 6 0.000056489 0.000016386 -0.000028088 25 6 -0.000001092 0.000000006 0.000004882 26 6 -0.000093617 -0.000022753 -0.000001462 27 6 -0.000059655 -0.000018527 0.000067698 28 6 0.000007049 0.000079021 -0.000239151 29 6 0.000211603 -0.000013654 0.000138505 30 6 -0.000510699 -0.000144701 0.000234007 31 6 -0.019978636 -0.005740433 0.009345913 32 1 -0.000005689 0.000001458 -0.000005163 33 1 -0.000000418 -0.000000736 -0.000000132 34 1 0.000003472 -0.000003280 0.000001165 35 1 -0.000001168 0.000002523 -0.000002664 36 1 -0.000000817 -0.000000352 -0.000002790 37 1 0.000001554 0.000001121 -0.000003808 38 1 -0.000002878 -0.000000579 -0.000000228 39 1 -0.000000291 0.000003291 0.000000951 40 1 0.000000176 -0.000001464 -0.000000263 41 1 -0.000000653 0.000003122 0.000000579 42 1 0.000000991 -0.000002405 0.000003581 43 1 0.000000013 -0.000001865 -0.000004669 44 1 -0.000000538 0.000001065 0.000005827 45 1 -0.000010243 -0.000007657 0.000003367 46 1 -0.000007807 -0.000001078 0.000005044 47 1 0.000005860 -0.000001102 0.000001146 48 1 0.000000653 0.000005217 -0.000006227 ------------------------------------------------------------------- Cartesian Forces: Max 0.020416406 RMS 0.002716305 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.023291981 RMS 0.001444981 Search for a local minimum. Step number 268 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 63 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Use linear search instead of GDIIS. Skip linear search -- no minimum in search direction. Steepest descent instead of Quadratic search. Steepest descent step scaled to max of 0.05000. Iteration 1 RMS(Cart)= 0.00313750 RMS(Int)= 0.00000013 Iteration 2 RMS(Cart)= 0.00000036 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29785 -0.00001 0.00000 -0.00002 -0.00002 3.29783 R2 3.24212 0.00002 0.00000 0.00005 0.00005 3.24217 R3 2.55464 -0.00000 0.00000 -0.00000 -0.00000 2.55464 R4 2.53213 0.00000 0.00000 0.00000 0.00000 2.53214 R5 2.65869 0.00000 0.00000 0.00000 0.00000 2.65869 R6 1.83934 -0.00000 0.00000 -0.00000 -0.00000 1.83934 R7 2.54914 -0.00000 0.00000 -0.00000 -0.00000 2.54914 R8 2.74124 0.00000 0.00000 0.00001 0.00001 2.74125 R9 2.53557 -0.00000 0.00000 -0.00000 -0.00000 2.53557 R10 2.44880 0.00001 0.00000 0.00003 0.00003 2.44883 R11 2.60880 0.00001 0.00000 0.00002 0.00002 2.60882 R12 2.49833 0.00000 0.00000 0.00000 0.00000 2.49833 R13 2.49886 0.00000 0.00000 0.00000 0.00000 2.49886 R14 2.56132 -0.00000 0.00000 -0.00000 -0.00000 2.56132 R15 2.17104 0.02329 0.00000 0.05000 0.05000 2.22104 R16 2.93984 0.00000 0.00000 0.00000 0.00000 2.93984 R17 2.92474 -0.00000 0.00000 -0.00000 -0.00000 2.92473 R18 2.89469 0.00000 0.00000 0.00000 0.00000 2.89469 R19 2.89268 -0.00000 0.00000 -0.00000 -0.00000 2.89268 R20 2.84855 0.00000 0.00000 0.00001 0.00001 2.84856 R21 2.06948 0.00000 0.00000 0.00000 0.00000 2.06948 R22 2.06506 -0.00000 0.00000 -0.00000 -0.00000 2.06506 R23 2.05967 -0.00000 0.00000 -0.00000 -0.00000 2.05967 R24 2.63332 0.00000 0.00000 0.00000 0.00000 2.63333 R25 2.63704 -0.00000 0.00000 -0.00000 -0.00000 2.63704 R26 2.06065 -0.00000 0.00000 -0.00000 -0.00000 2.06065 R27 2.06427 0.00000 0.00000 0.00000 0.00000 2.06427 R28 2.06364 0.00000 0.00000 0.00000 0.00000 2.06364 R29 2.61507 0.00000 0.00000 0.00000 0.00000 2.61507 R30 2.63055 0.00000 0.00000 0.00000 0.00000 2.63055 R31 2.04781 0.00000 0.00000 0.00000 0.00000 2.04781 R32 2.58574 -0.00001 0.00000 -0.00002 -0.00002 2.58572 R33 2.78745 0.00004 0.00000 0.00009 0.00009 2.78755 R34 2.62053 -0.00000 0.00000 -0.00000 -0.00000 2.62053 R35 2.04592 0.00000 0.00000 0.00000 0.00000 2.04592 R36 2.61807 -0.00000 0.00000 -0.00000 -0.00000 2.61807 R37 2.04693 0.00000 0.00000 0.00000 0.00000 2.04693 R38 2.04313 -0.00000 0.00000 -0.00000 -0.00000 2.04313 R39 2.04066 -0.00000 0.00000 -0.00001 -0.00001 2.04065 R40 2.64792 -0.00007 0.00000 -0.00015 -0.00015 2.64777 R41 2.64704 -0.00007 0.00000 -0.00015 -0.00015 2.64689 R42 2.04175 0.00000 0.00000 0.00000 0.00000 2.04175 R43 2.61862 0.00009 0.00000 0.00019 0.00019 2.61881 R44 2.04953 0.00001 0.00000 0.00002 0.00002 2.04955 R45 2.62063 0.00009 0.00000 0.00019 0.00019 2.62082 R46 2.04768 0.00000 0.00000 0.00001 0.00001 2.04768 R47 2.64596 -0.00017 0.00000 -0.00037 -0.00037 2.64559 R48 2.04867 0.00001 0.00000 0.00001 0.00001 2.04869 R49 2.64400 -0.00018 0.00000 -0.00038 -0.00038 2.64362 R50 2.04885 0.00001 0.00000 0.00001 0.00001 2.04887 R51 2.71717 0.00050 0.00000 0.00107 0.00107 2.71824 A1 1.56070 -0.00000 0.00000 -0.00001 -0.00001 1.56069 A2 1.87634 -0.00000 0.00000 -0.00000 -0.00000 1.87634 A3 2.09757 0.00000 0.00000 0.00000 0.00000 2.09758 A4 1.91305 -0.00000 0.00000 -0.00000 -0.00000 1.91305 A5 2.26401 -0.00000 0.00000 -0.00000 -0.00000 2.26401 A6 1.95073 0.00001 0.00000 0.00003 0.00003 1.95075 A7 1.79294 0.00000 0.00000 0.00000 0.00000 1.79294 A8 1.79177 -0.00000 0.00000 -0.00000 -0.00000 1.79177 A9 1.87145 0.00000 0.00000 0.00000 0.00000 1.87146 A10 1.90141 0.00000 0.00000 0.00000 0.00000 1.90141 A11 1.92966 -0.00000 0.00000 -0.00000 -0.00000 1.92965 A12 1.92136 -0.00000 0.00000 -0.00000 -0.00000 1.92135 A13 1.91061 0.00000 0.00000 0.00000 0.00000 1.91061 A14 1.92854 0.00000 0.00000 0.00000 0.00000 1.92854 A15 1.94037 -0.00000 0.00000 -0.00000 -0.00000 1.94037 A16 1.94838 0.00000 0.00000 0.00000 0.00000 1.94838 A17 1.85788 -0.00000 0.00000 -0.00000 -0.00000 1.85788 A18 1.92056 0.00000 0.00000 0.00000 0.00000 1.92057 A19 1.91219 -0.00000 0.00000 -0.00000 -0.00000 1.91219 A20 1.88232 -0.00000 0.00000 -0.00000 -0.00000 1.88232 A21 1.92777 0.00000 0.00000 0.00000 0.00000 1.92778 A22 1.89949 0.00000 0.00000 0.00000 0.00000 1.89949 A23 1.87789 -0.00000 0.00000 -0.00000 -0.00000 1.87789 A24 1.89332 -0.00000 0.00000 -0.00000 -0.00000 1.89331 A25 1.95318 -0.00000 0.00000 -0.00000 -0.00000 1.95318 A26 1.91161 -0.00000 0.00000 -0.00000 -0.00000 1.91161 A27 2.13272 0.00000 0.00000 0.00000 0.00000 2.13273 A28 2.11511 -0.00000 0.00000 -0.00000 -0.00000 2.11511 A29 2.03535 -0.00000 0.00000 -0.00000 -0.00000 2.03535 A30 1.91672 -0.00000 0.00000 -0.00000 -0.00000 1.91672 A31 1.92914 0.00000 0.00000 0.00000 0.00000 1.92914 A32 1.91892 -0.00000 0.00000 -0.00000 -0.00000 1.91892 A33 1.90343 -0.00000 0.00000 -0.00000 -0.00000 1.90343 A34 1.89928 0.00000 0.00000 0.00000 0.00000 1.89928 A35 1.89592 -0.00000 0.00000 -0.00000 -0.00000 1.89592 A36 1.98867 -0.00000 0.00000 -0.00001 -0.00001 1.98866 A37 2.11414 -0.00000 0.00000 -0.00000 -0.00000 2.11414 A38 2.18037 0.00000 0.00000 0.00001 0.00001 2.18038 A39 2.07458 0.00000 0.00000 0.00000 0.00000 2.07458 A40 2.04855 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2.10992 A59 2.25182 -0.00001 0.00000 -0.00002 -0.00002 2.25180 A60 2.06680 0.00000 0.00000 0.00000 0.00000 2.06681 A61 2.08225 0.00000 0.00000 0.00000 0.00000 2.08225 A62 2.13413 -0.00000 0.00000 -0.00000 -0.00000 2.13413 A63 2.11846 0.00002 0.00000 0.00004 0.00004 2.11851 A64 2.08474 0.00003 0.00000 0.00007 0.00007 2.08481 A65 2.07998 -0.00005 0.00000 -0.00011 -0.00011 2.07987 A66 2.00136 -0.00000 0.00000 -0.00000 -0.00000 2.00136 A67 2.12466 0.00000 0.00000 0.00000 0.00000 2.12466 A68 2.15715 -0.00000 0.00000 -0.00000 -0.00000 2.15715 A69 2.10630 -0.00001 0.00000 -0.00001 -0.00001 2.10629 A70 2.09968 -0.00001 0.00000 -0.00002 -0.00002 2.09967 A71 2.07713 0.00001 0.00000 0.00003 0.00003 2.07716 A72 2.10536 -0.00001 0.00000 -0.00001 -0.00001 2.10534 A73 2.07630 -0.00001 0.00000 -0.00001 -0.00001 2.07629 A74 2.10153 0.00001 0.00000 0.00003 0.00003 2.10155 A75 2.08704 0.00005 0.00000 0.00011 0.00011 2.08715 A76 2.10303 -0.00003 0.00000 -0.00005 -0.00005 2.10297 A77 2.09310 -0.00003 0.00000 -0.00006 -0.00006 2.09305 A78 2.08772 0.00005 0.00000 0.00011 0.00011 2.08784 A79 2.10331 -0.00003 0.00000 -0.00005 -0.00005 2.10325 A80 2.09215 -0.00003 0.00000 -0.00006 -0.00006 2.09209 A81 2.09995 -0.00004 0.00000 -0.00009 -0.00009 2.09986 A82 2.09098 0.00002 0.00000 0.00005 0.00005 2.09103 A83 2.09225 0.00002 0.00000 0.00004 0.00004 2.09230 A84 3.14138 0.00000 0.00000 0.00000 0.00000 3.14138 A85 3.14154 0.00000 0.00000 0.00000 0.00000 3.14154 D1 0.00632 0.00000 0.00000 0.00000 0.00000 0.00632 D2 -3.13700 0.00000 0.00000 0.00000 0.00000 -3.13699 D3 -0.00626 -0.00000 0.00000 -0.00000 -0.00000 -0.00627 D4 3.12695 -0.00000 0.00000 -0.00000 -0.00000 3.12695 D5 -2.89498 -0.00000 0.00000 -0.00000 -0.00000 -2.89498 D6 -0.81604 -0.00000 0.00000 -0.00001 -0.00001 -0.81605 D7 1.30646 -0.00000 0.00000 -0.00000 -0.00000 1.30645 D8 3.02898 -0.00000 0.00000 -0.00000 -0.00000 3.02897 D9 0.01433 0.00000 0.00000 0.00000 0.00000 0.01433 D10 -1.02087 0.00000 0.00000 0.00000 0.00000 -1.02087 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0.00000 0.00000 0.00000 0.00798 D104 -3.12065 0.00000 0.00000 0.00000 0.00000 -3.12065 D105 3.13510 -0.00000 0.00000 -0.00000 -0.00000 3.13510 D106 -0.00379 -0.00000 0.00000 -0.00000 -0.00000 -0.00379 D107 -0.00638 0.00000 0.00000 0.00000 0.00000 -0.00638 D108 3.13792 -0.00000 0.00000 -0.00000 -0.00000 3.13792 D109 -0.00427 -0.00000 0.00000 -0.00000 -0.00000 -0.00427 D110 -3.13942 0.00000 0.00000 0.00000 0.00000 -3.13942 D111 3.12453 -0.00000 0.00000 -0.00000 -0.00000 3.12453 D112 -0.01063 -0.00000 0.00000 -0.00000 -0.00000 -0.01063 D113 0.00110 -0.00000 0.00000 -0.00000 -0.00000 0.00110 D114 -3.13890 -0.00000 0.00000 -0.00000 -0.00000 -3.13890 D115 3.13995 -0.00000 0.00000 -0.00000 -0.00000 3.13995 D116 -0.00005 -0.00000 0.00000 -0.00000 -0.00000 -0.00005 D117 -0.00112 0.00000 0.00000 0.00000 0.00000 -0.00112 D118 -3.13965 0.00000 0.00000 0.00000 0.00000 -3.13965 D119 3.13407 -0.00000 0.00000 -0.00000 -0.00000 3.13407 D120 -0.00446 0.00000 0.00000 0.00000 0.00000 -0.00446 D121 0.00270 0.00000 0.00000 0.00000 0.00000 0.00270 D122 3.14122 -0.00000 0.00000 -0.00000 -0.00000 3.14122 D123 -3.14047 0.00000 0.00000 0.00000 0.00000 -3.14047 D124 -0.00195 -0.00000 0.00000 -0.00000 -0.00000 -0.00195 Item Value Threshold Converged? Maximum Force 0.023292 0.000002 NO RMS Force 0.001445 0.000001 NO Maximum Displacement 0.044401 0.000006 NO RMS Displacement 0.003138 0.000004 NO Predicted change in Energy=-7.323221D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.753884 -1.553127 2.612712 2 9 0 -3.555164 -0.920688 1.741829 3 9 0 -6.940178 -0.985131 -1.487945 4 8 0 -0.784390 0.305315 -1.223872 5 7 0 -2.200778 2.003606 0.785143 6 7 0 1.567979 -1.039148 0.239255 7 7 0 -1.991941 2.742584 -0.323893 8 7 0 -3.826058 3.466283 0.768365 9 7 0 8.709351 0.787012 -1.737319 10 6 0 -1.506609 -0.180487 -0.118513 11 6 0 -0.868250 -1.539822 0.287568 12 6 0 -1.385354 0.832444 1.045382 13 6 0 -2.976820 -0.397494 -0.489748 14 6 0 -0.781289 -2.489492 -0.909818 15 6 0 0.497048 -1.352236 0.898310 16 6 0 -3.934923 -0.762130 0.454133 17 6 0 -3.421484 -0.239167 -1.802956 18 6 0 2.666895 -0.933874 1.068206 19 6 0 -5.270635 -0.965614 0.155030 20 6 0 -4.753537 -0.434459 -2.156843 21 6 0 -3.303378 2.437753 1.414523 22 6 0 2.412564 -1.174789 2.390907 23 6 0 -5.653346 -0.794374 -1.166793 24 6 0 3.971682 -0.574751 0.481265 25 6 0 -2.990310 3.608550 -0.289164 26 6 0 5.155048 -0.658878 1.226758 27 6 0 4.032268 -0.140059 -0.848870 28 6 0 6.371930 -0.308712 0.663678 29 6 0 5.244964 0.211063 -1.422899 30 6 0 6.418220 0.128559 -0.665464 31 6 0 7.679041 0.490930 -1.255466 32 1 0 -1.521470 -1.972987 1.052399 33 1 0 -0.340444 1.141442 1.128184 34 1 0 -1.715060 0.405222 1.992335 35 1 0 -0.120139 -2.068829 -1.668104 36 1 0 -1.770122 -2.647054 -1.346452 37 1 0 -0.382730 -3.455021 -0.591334 38 1 0 -1.022601 1.241804 -1.340602 39 1 0 -2.695766 0.035842 -2.559271 40 1 0 -5.980841 -1.244260 0.923213 41 1 0 -5.095979 -0.312551 -3.177222 42 1 0 -3.671698 1.983481 2.323877 43 1 0 3.091221 -1.143998 3.230304 44 1 0 -3.111914 4.366459 -1.049532 45 1 0 5.131963 -1.011625 2.252105 46 1 0 3.115519 -0.079541 -1.423390 47 1 0 7.285934 -0.376900 1.242694 48 1 0 5.289295 0.549665 -2.451930 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.441431 0.000000 3 F 8.737082 4.679093 0.000000 4 O 4.532050 4.239770 6.295134 0.000000 5 N 4.971960 3.361712 6.046602 2.987723 0.000000 6 N 2.561294 5.340258 8.681870 3.079279 4.874411 7 N 5.883566 4.486696 6.303644 2.865034 1.348949 8 N 7.040736 4.501836 5.882496 4.817932 2.186604 9 N 9.364212 12.862310 15.751521 9.519810 11.263828 10 C 3.801784 2.864497 5.660960 1.406919 2.463479 11 C 2.835100 3.117324 6.350468 2.386632 3.818258 12 C 3.567046 2.875168 6.370039 2.405937 1.450607 13 C 4.987875 2.363926 4.129155 2.416532 2.827167 14 C 3.954966 4.145692 6.366259 2.812398 5.007572 15 C 1.745135 4.161512 7.819291 2.982149 4.307290 16 C 5.222073 1.351857 3.585102 3.725721 3.281177 17 C 6.217581 3.612180 3.610666 2.754280 3.635714 18 C 2.535465 6.258431 9.941448 4.324417 5.692377 19 C 6.533009 2.337261 2.342460 4.862409 4.317098 20 C 7.371008 4.107573 2.352034 4.143890 4.595217 21 C 5.815854 3.383734 5.776397 4.225366 1.341763 22 C 1.715680 6.008298 10.126957 5.047559 5.827830 23 C 7.477497 3.588649 1.339949 4.991924 4.853759 24 C 3.981772 7.639509 11.095714 5.128570 6.696232 25 C 7.005911 4.995797 6.175794 4.080579 2.086466 26 C 4.700085 8.729355 12.400425 6.497090 7.835306 27 C 4.972637 8.055447 11.023481 4.851720 6.790888 28 C 6.075339 10.004205 13.501824 7.426493 8.879915 29 C 6.290336 9.420118 12.243889 6.033375 7.970429 30 C 6.757160 10.313310 13.429951 7.226386 8.939082 31 C 8.191384 11.712549 14.695386 8.465526 10.201132 32 H 2.790716 2.391350 6.065608 3.303840 4.043041 33 H 3.265284 3.868250 7.411001 2.535422 2.078905 34 H 3.211803 2.281836 6.430186 3.349644 2.061084 35 H 4.399460 4.974461 6.907952 2.505021 5.189625 36 H 4.821023 3.962851 5.432448 3.114992 5.133985 37 H 3.895511 4.683036 7.064304 3.834262 5.915793 38 H 5.157154 4.537800 6.324450 0.973335 2.547005 39 H 6.416722 4.489207 4.495016 2.347182 3.911805 40 H 6.950276 2.580454 2.607903 5.832175 4.985637 41 H 8.323657 5.190472 2.589805 4.773587 5.426519 42 H 5.672460 2.964213 5.833147 4.872300 2.128782 43 H 2.451928 6.814680 11.086752 6.079519 6.625064 44 H 7.962282 5.995172 6.594492 4.684085 3.127183 45 H 4.426154 8.702576 12.638246 6.987130 8.063045 46 H 4.902948 7.431296 10.096599 3.923929 6.122102 47 H 6.777030 10.866197 14.498572 8.466374 9.791520 48 H 7.116339 9.898181 12.363044 6.201410 8.288171 6 7 8 9 10 6 N 0.000000 7 N 5.224142 0.000000 8 N 7.048014 2.254053 0.000000 9 N 7.631572 10.969944 13.061141 0.000000 10 C 3.212225 2.970198 4.411953 10.388572 0.000000 11 C 2.487613 4.469403 5.834456 10.062045 1.555697 12 C 3.588158 2.427240 3.601511 10.471320 1.547703 13 C 4.647403 3.295085 4.151244 11.812115 1.531805 14 C 2.990472 5.402185 6.896243 10.074347 2.546322 15 C 1.295866 4.945341 6.474894 8.886215 2.534081 16 C 5.514058 4.082098 4.241470 12.925941 2.561823 17 C 5.450260 3.622439 4.528326 12.174337 2.550987 18 C 1.380528 6.095821 7.849186 6.880675 4.403865 19 C 6.839528 4.972920 4.701563 14.215931 3.854756 20 C 6.787377 4.591266 4.963149 13.524693 3.842112 21 C 6.099198 2.198836 1.322342 12.528556 3.526154 22 C 2.315455 6.489655 7.943085 7.780773 4.758755 23 C 7.361007 5.160082 5.023646 14.460751 4.321015 24 C 2.460085 6.871520 8.787328 5.405740 5.525111 25 C 6.531334 1.322061 1.355390 12.121893 4.072750 26 C 3.739897 8.065600 9.893803 4.848650 6.812950 27 C 2.839912 6.698979 8.796274 4.850144 5.586969 28 C 4.877665 8.957680 10.874764 3.525469 7.918311 29 C 4.224453 7.745270 9.883397 3.525982 6.887560 30 C 5.070197 8.813660 10.869291 2.613754 7.949691 31 C 6.474597 9.973247 12.054705 1.175323 9.280067 32 H 3.328356 4.934789 5.914175 10.957637 2.141101 33 H 3.031047 2.720226 4.205218 9.499238 2.159095 34 H 3.992222 3.302248 3.914653 11.078105 2.200497 35 H 2.747362 5.334814 7.092791 9.280113 2.808801 36 H 4.030228 5.490266 6.787651 11.034714 2.767891 37 H 3.214278 6.408697 7.849187 10.098220 3.494172 38 H 3.796024 2.055640 4.153964 9.750646 1.936667 39 H 5.212185 3.580326 4.911074 11.459343 2.723636 40 H 7.582517 5.775944 5.182305 15.066726 4.715459 41 H 7.523868 5.206764 5.608916 13.923702 4.717702 42 H 6.398137 3.226222 2.154564 13.084923 3.916074 43 H 3.358219 7.319588 8.669751 7.743994 5.769139 44 H 7.265188 2.101871 2.150597 12.370441 4.911061 45 H 4.093202 8.454576 10.124193 5.652283 7.097976 46 H 2.465789 5.937965 8.097046 5.669251 4.803849 47 H 5.842985 9.912837 11.767387 3.501611 8.899454 48 H 4.859526 7.896444 10.097852 3.501969 7.222345 11 12 13 14 15 11 C 0.000000 12 C 2.543487 0.000000 13 C 2.520952 2.530244 0.000000 14 C 1.530742 3.901662 3.061579 0.000000 15 C 1.507393 2.887542 3.860828 2.489342 0.000000 16 C 3.168128 3.064726 1.393496 3.845719 4.493093 17 C 3.546970 3.661585 1.395461 3.582218 4.887807 18 C 3.670669 4.420534 5.879323 4.268781 2.216331 19 C 4.441653 4.372774 2.449508 4.859047 5.828217 20 C 4.721486 4.817047 2.436657 4.642950 6.143689 21 C 4.798018 2.528260 3.430964 6.003435 5.392006 22 C 3.914208 4.501512 6.160180 4.777440 2.434858 23 C 5.056481 5.075038 2.789211 5.164920 6.511775 24 C 4.939009 5.567428 7.018259 5.309621 3.584897 25 C 5.598347 3.473278 4.011086 6.515451 6.179091 26 C 6.159404 6.710723 8.315166 6.569338 4.720761 27 C 5.221676 5.821046 7.023002 5.356667 4.125505 28 C 7.353726 7.850057 9.420053 7.642004 5.971451 29 C 6.585035 7.102087 8.296918 6.623592 5.511317 30 C 7.535543 8.019864 9.411396 7.664648 6.300668 31 C 8.919702 9.358087 10.720214 8.976612 7.721206 32 H 1.095124 2.808741 2.641673 2.159848 2.117426 33 H 2.859088 1.092782 3.454924 4.187061 2.640580 34 H 2.721491 1.089929 2.897779 4.204021 3.029682 35 H 2.159669 4.169072 3.513191 1.090446 2.735124 36 H 2.170105 4.239790 2.692690 1.092367 3.443192 37 H 2.162450 4.697495 4.010996 1.092030 2.723005 38 H 3.226795 2.447873 2.688907 3.763824 3.748480 39 H 3.731893 3.917305 2.133003 3.572566 4.906699 40 H 5.160426 5.044416 3.426021 5.652075 6.478838 41 H 5.602201 5.736736 3.423532 5.338234 6.998061 42 H 4.941613 2.861259 3.750785 6.230469 5.526092 43 H 4.949119 5.359098 7.156617 5.826431 3.494465 44 H 6.458020 4.456336 4.798631 7.242610 7.037199 45 H 6.335688 6.879840 8.581799 6.866469 4.840579 46 H 4.574955 5.213867 6.171659 4.610502 3.723766 47 H 8.291885 8.757436 10.407972 8.612574 6.867230 48 H 7.055930 7.540695 8.548445 6.961793 6.148736 16 17 18 19 20 16 C 0.000000 17 C 2.373091 0.000000 18 C 6.632539 6.767166 0.000000 19 C 1.383834 2.789408 7.989949 0.000000 20 C 2.755847 1.392027 8.106365 2.427812 0.000000 21 C 3.400065 4.187126 6.865272 4.127872 4.806996 22 C 6.649208 7.245688 1.368306 8.004652 8.519573 23 C 2.362503 2.386246 8.616327 1.386725 1.385422 24 C 7.908871 7.745268 1.475106 9.256329 9.116399 25 C 4.532949 4.157211 7.381060 5.130318 4.789898 26 C 9.123332 9.105615 2.508320 10.485111 10.472782 27 C 8.096970 7.515219 2.483862 9.393262 8.887510 28 C 10.318949 10.099508 3.779121 11.672171 11.478117 29 C 9.420227 8.686453 3.763367 10.698236 10.046163 30 C 10.451526 9.912057 4.266945 11.768592 11.284917 31 C 11.805806 11.137973 5.705360 13.107446 12.499513 32 H 2.765656 3.843077 4.315368 3.984509 4.807552 33 H 4.122888 4.471070 3.654398 5.449174 5.722784 34 H 2.942204 4.210862 4.674261 4.230484 5.210862 35 H 4.556746 3.776867 4.067317 5.573914 4.937450 36 H 3.388423 2.955217 5.334104 4.163566 3.801720 37 H 4.578509 4.587349 4.290742 5.535867 5.538823 38 H 3.964649 2.856866 4.914093 5.015516 4.170850 39 H 3.354531 1.083656 6.546531 3.873022 2.148850 40 H 2.153664 3.872018 8.654519 1.082655 3.413033 41 H 3.838869 2.167470 8.869718 3.400132 1.083191 42 H 3.332208 4.693988 7.089812 3.994704 5.205157 43 H 7.564367 8.280564 2.213339 8.911216 9.542799 44 H 5.407474 4.677101 8.122375 5.877248 5.193253 45 H 9.246803 9.497455 2.735731 10.611969 10.839513 46 H 7.328012 6.549959 2.671928 8.579285 7.911129 47 H 11.255126 11.133002 4.655770 12.617330 12.510356 48 H 9.759723 8.770466 4.633490 10.982005 10.095248 21 22 23 24 25 21 C 0.000000 22 C 6.831968 0.000000 23 C 4.757330 8.823880 0.000000 24 C 7.929227 2.537248 9.767573 0.000000 25 C 2.090771 7.697673 5.219936 8.158609 0.000000 26 C 9.009404 3.023678 11.071081 1.401140 9.319647 27 C 8.098134 3.766997 9.712895 1.400674 7.980097 28 C 10.085555 4.405677 12.173486 2.421827 10.193350 29 C 9.278107 4.948555 10.947587 2.421692 8.980425 30 C 10.206282 5.204363 12.117171 2.791985 10.038545 31 C 11.468762 6.618643 13.394492 4.230417 11.157435 32 H 4.770845 4.231471 4.835943 5.697014 5.925440 33 H 3.246751 3.812932 6.102559 4.685963 3.888096 34 H 2.643446 4.437631 5.189337 5.965124 4.134346 35 H 6.320196 4.867182 5.700169 4.857473 6.509377 36 H 5.985742 5.799162 4.306289 6.372071 6.460596 37 H 6.875932 4.680480 5.932081 5.329852 7.535571 38 H 3.771333 5.618224 5.061623 5.618001 3.252520 39 H 4.682885 7.215603 3.372764 7.353403 4.243158 40 H 4.579019 8.521045 2.162817 9.984802 5.827770 41 H 5.644618 9.387531 2.141176 9.781398 5.305634 42 H 1.081179 6.855465 4.881413 8.268072 3.151685 43 H 7.550953 1.079865 9.794087 2.942187 8.482829 44 H 3.134985 8.547626 5.753853 8.771330 1.080450 45 H 9.151761 2.727823 11.316313 2.161709 9.683769 46 H 7.456055 4.030208 8.801695 2.146149 7.222856 47 H 10.958345 5.069986 13.168329 3.406345 11.127965 48 H 9.609805 5.890873 11.099522 3.406471 9.087695 26 27 28 29 30 26 C 0.000000 27 C 2.416203 0.000000 28 C 1.385813 2.791104 0.000000 29 C 2.790262 1.386877 2.427761 0.000000 30 C 2.407522 2.408020 1.399988 1.398944 0.000000 31 C 3.722100 3.723227 2.455825 2.455828 1.438431 32 H 6.806848 6.149672 8.076304 7.528732 8.390842 33 H 5.783710 4.967052 6.882927 6.210509 7.065596 34 H 6.994055 6.434404 8.226447 7.755221 8.560998 35 H 6.180273 4.651213 7.119141 5.834583 6.970217 36 H 7.650636 6.340374 8.706404 7.575362 8.672757 37 H 6.464585 5.526980 7.556438 6.767763 7.687683 38 H 6.954659 5.263368 7.816670 6.352289 7.553869 39 H 8.743679 6.944268 9.629602 8.023543 9.309126 40 H 11.155395 10.228485 12.390866 11.560317 12.575581 41 H 11.162371 9.422095 12.094026 10.501758 11.793230 42 H 9.278856 8.598072 10.434791 9.832938 10.685660 43 H 2.917005 4.305011 4.248331 5.303498 5.278762 44 H 9.938721 8.449160 10.711471 9.340457 10.436990 45 H 1.084574 3.403675 2.134176 3.874712 3.386250 46 H 3.393905 1.083588 3.874607 2.149183 3.394935 47 H 2.149521 3.875187 1.084118 3.408320 2.156266 48 H 3.874447 2.150729 3.408214 1.084214 2.154823 31 32 33 34 35 31 C 0.000000 32 H 9.800333 0.000000 33 H 8.391490 3.331701 0.000000 34 H 9.940055 2.564534 1.782791 0.000000 35 H 8.218871 3.061707 4.263050 4.697181 0.000000 36 H 9.957003 2.504132 4.745577 4.524037 1.777709 37 H 9.000209 2.488978 4.907749 4.832383 1.774801 38 H 8.734394 4.038590 2.563263 3.505401 3.447026 39 H 10.466309 4.296339 4.513006 4.670690 3.443498 40 H 13.940944 4.520368 6.127615 4.696882 6.460857 41 H 12.943719 5.781337 6.577669 6.218531 5.488254 42 H 11.994944 4.679079 3.638126 2.535598 6.706020 43 H 6.621420 5.167921 4.628009 5.199325 5.929801 44 H 11.467644 6.865581 4.777471 5.186093 7.123642 45 H 4.587846 6.828739 5.987164 6.996903 6.638545 46 H 4.602105 5.587159 4.465984 5.936048 3.806131 47 H 2.673661 8.952881 7.776897 9.065956 8.135433 48 H 2.673175 8.064156 6.697864 8.296586 6.060764 36 37 38 39 40 36 H 0.000000 37 H 1.774224 0.000000 38 H 3.960055 4.799063 0.000000 39 H 3.086370 4.626991 2.395617 0.000000 40 H 4.984914 6.206462 5.990786 4.955611 0.000000 41 H 4.456787 6.227090 4.730920 2.502851 4.297049 42 H 6.207186 6.992358 4.582162 5.347044 4.208601 43 H 6.843867 5.658098 6.596117 8.270454 9.361359 44 H 7.146882 8.296623 3.770069 4.605077 6.603229 45 H 7.953805 6.668371 7.474232 9.247695 11.194396 46 H 5.519740 4.931930 4.344749 5.922379 9.466092 47 H 9.688623 8.464449 8.850162 10.689229 13.298936 48 H 7.827928 7.188268 6.446249 8.002295 11.900661 41 42 43 44 45 41 H 0.000000 42 H 6.128820 0.000000 43 H 10.429666 7.505985 0.000000 44 H 5.509693 4.167952 9.336006 0.000000 45 H 11.600736 9.299476 2.266941 10.382009 0.000000 46 H 8.399936 8.022742 4.773942 7.660784 4.294658 47 H 13.147302 11.260997 4.704747 11.656286 2.461987 48 H 10.446213 10.254928 6.323590 9.333539 4.958863 46 47 48 46 H 0.000000 47 H 4.958708 0.000000 48 H 2.485778 4.300620 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2892950 0.0617390 0.0598293 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3107.4420477435 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : TetraHydroFuran, Eps= 7.425700 Eps(inf)= 1.974025 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-44069.chk" B after Tr= 0.000428 0.000145 -0.000221 Rot= 1.000000 -0.000005 -0.000012 -0.000010 Ang= -0.00 deg. ExpMin= 1.17D-01 ExpMax= 2.19D+04 ExpMxC= 3.30D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 1009 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 1009 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= 41359107. Iteration 1 A*A^-1 deviation from unit magnitude is 3.44D-15 for 744. Iteration 1 A*A^-1 deviation from orthogonality is 2.39D-15 for 1619 972. Iteration 1 A^-1*A deviation from unit magnitude is 3.44D-15 for 744. Iteration 1 A^-1*A deviation from orthogonality is 2.55D-15 for 3198 623. Error on total polarization charges = 0.00946 SCF Done: E(RM062X) = -1794.87932472 A.U. after 10 cycles NFock= 10 Conv=0.83D-08 -V/T= 2.0070 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000038667 0.000000899 0.000002664 2 9 0.000001993 -0.000002976 -0.000000138 3 9 0.000002781 0.000001662 0.000001038 4 8 0.000003727 -0.000002163 0.000004760 5 7 0.000005218 0.000000854 0.000008939 6 7 0.000003385 0.000006376 -0.000011972 7 7 0.000000194 -0.000000803 0.000001131 8 7 0.000001035 -0.000003951 0.000006089 9 7 -0.035992016 -0.010339780 0.016833941 10 6 0.000000976 0.000003593 -0.000004804 11 6 -0.000001331 -0.000002140 -0.000003948 12 6 -0.000001293 -0.000001495 -0.000000897 13 6 -0.000002295 0.000003917 0.000004609 14 6 0.000005993 -0.000002816 -0.000001647 15 6 0.000019551 0.000001868 -0.000019279 16 6 -0.000001718 0.000001598 -0.000000047 17 6 0.000000752 -0.000002769 -0.000001412 18 6 0.000013485 0.000001798 -0.000043697 19 6 0.000000841 -0.000000354 0.000000343 20 6 0.000000626 0.000002461 0.000000234 21 6 -0.000004555 -0.000002516 0.000002428 22 6 -0.000011886 -0.000003157 0.000027334 23 6 -0.000002672 0.000000341 -0.000000211 24 6 -0.000100205 -0.000023480 0.000046860 25 6 0.000000338 -0.000000637 0.000004151 26 6 0.000168500 0.000018180 -0.000007556 27 6 0.000101827 0.000057537 -0.000114590 28 6 -0.000012366 -0.000137773 0.000418155 29 6 -0.000373766 0.000029480 -0.000246091 30 6 0.000899875 0.000257932 -0.000414816 31 6 0.035218571 0.010122627 -0.016473918 32 1 -0.000004248 0.000001617 -0.000004596 33 1 0.000000180 0.000001662 -0.000000237 34 1 0.000001849 -0.000003020 0.000001969 35 1 -0.000001632 0.000002860 -0.000003326 36 1 0.000000644 0.000001494 -0.000000060 37 1 0.000001041 0.000000965 -0.000004564 38 1 -0.000003696 0.000002377 -0.000000553 39 1 -0.000000955 0.000003150 0.000000404 40 1 0.000000349 -0.000001419 -0.000000196 41 1 -0.000000307 0.000003195 0.000000755 42 1 0.000000628 -0.000002242 0.000003808 43 1 0.000001665 -0.000003539 0.000003340 44 1 -0.000000404 0.000000922 0.000005796 45 1 0.000019644 0.000002259 -0.000013097 46 1 0.000013116 0.000005990 -0.000010859 47 1 -0.000009533 -0.000000834 -0.000006756 48 1 -0.000002575 0.000000247 0.000010522 ------------------------------------------------------------------- Cartesian Forces: Max 0.035992016 RMS 0.004788182 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.041058065 RMS 0.002547147 Search for a local minimum. Step number 269 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 63 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Use linear search instead of GDIIS. Skip linear search -- no minimum in search direction. Steepest descent instead of Quadratic search. Steepest descent step scaled to max of 0.05000. Iteration 1 RMS(Cart)= 0.00313853 RMS(Int)= 0.00000014 Iteration 2 RMS(Cart)= 0.00000028 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29783 0.00002 0.00000 0.00002 0.00002 3.29785 R2 3.24217 -0.00004 0.00000 -0.00005 -0.00005 3.24212 R3 2.55464 0.00000 0.00000 0.00000 0.00000 2.55464 R4 2.53214 -0.00000 0.00000 -0.00000 -0.00000 2.53213 R5 2.65869 -0.00000 0.00000 -0.00000 -0.00000 2.65869 R6 1.83934 0.00000 0.00000 0.00000 0.00000 1.83934 R7 2.54914 0.00000 0.00000 0.00000 0.00000 2.54914 R8 2.74125 -0.00000 0.00000 -0.00001 -0.00001 2.74124 R9 2.53557 0.00000 0.00000 0.00000 0.00000 2.53557 R10 2.44883 -0.00002 0.00000 -0.00003 -0.00003 2.44880 R11 2.60882 -0.00002 0.00000 -0.00002 -0.00002 2.60880 R12 2.49833 -0.00000 0.00000 -0.00000 -0.00000 2.49833 R13 2.49886 -0.00000 0.00000 -0.00000 -0.00000 2.49886 R14 2.56132 0.00000 0.00000 0.00000 0.00000 2.56132 R15 2.22104 -0.04106 0.00000 -0.05000 -0.05000 2.17104 R16 2.93984 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2.62053 R35 2.04592 -0.00000 0.00000 -0.00000 -0.00000 2.04592 R36 2.61807 0.00000 0.00000 0.00000 0.00000 2.61807 R37 2.04693 -0.00000 0.00000 -0.00000 -0.00000 2.04693 R38 2.04313 0.00000 0.00000 0.00000 0.00000 2.04313 R39 2.04065 0.00000 0.00000 0.00001 0.00001 2.04066 R40 2.64777 0.00013 0.00000 0.00015 0.00015 2.64792 R41 2.64689 0.00012 0.00000 0.00015 0.00015 2.64704 R42 2.04175 -0.00000 0.00000 -0.00000 -0.00000 2.04175 R43 2.61881 -0.00016 0.00000 -0.00019 -0.00019 2.61862 R44 2.04955 -0.00001 0.00000 -0.00002 -0.00002 2.04953 R45 2.62082 -0.00015 0.00000 -0.00019 -0.00019 2.62063 R46 2.04768 -0.00001 0.00000 -0.00001 -0.00001 2.04768 R47 2.64559 0.00030 0.00000 0.00037 0.00037 2.64596 R48 2.04869 -0.00001 0.00000 -0.00001 -0.00001 2.04867 R49 2.64362 0.00031 0.00000 0.00038 0.00038 2.64400 R50 2.04887 -0.00001 0.00000 -0.00001 -0.00001 2.04885 R51 2.71824 -0.00088 0.00000 -0.00107 -0.00107 2.71717 A1 1.56069 0.00000 0.00000 0.00001 0.00001 1.56070 A2 1.87634 -0.00000 0.00000 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0.00001 2.10992 A59 2.25180 0.00001 0.00000 0.00002 0.00002 2.25182 A60 2.06681 -0.00000 0.00000 -0.00000 -0.00000 2.06680 A61 2.08225 -0.00000 0.00000 -0.00000 -0.00000 2.08225 A62 2.13413 0.00000 0.00000 0.00000 0.00000 2.13413 A63 2.11851 -0.00004 0.00000 -0.00004 -0.00004 2.11846 A64 2.08481 -0.00006 0.00000 -0.00007 -0.00007 2.08474 A65 2.07987 0.00009 0.00000 0.00011 0.00011 2.07998 A66 2.00136 0.00000 0.00000 0.00000 0.00000 2.00136 A67 2.12466 -0.00000 0.00000 -0.00000 -0.00000 2.12466 A68 2.15715 0.00000 0.00000 0.00000 0.00000 2.15715 A69 2.10629 0.00001 0.00000 0.00001 0.00001 2.10630 A70 2.09967 0.00001 0.00000 0.00002 0.00002 2.09968 A71 2.07716 -0.00002 0.00000 -0.00003 -0.00003 2.07713 A72 2.10534 0.00001 0.00000 0.00001 0.00001 2.10536 A73 2.07629 0.00001 0.00000 0.00001 0.00001 2.07630 A74 2.10155 -0.00002 0.00000 -0.00003 -0.00003 2.10153 A75 2.08715 -0.00009 0.00000 -0.00011 -0.00011 2.08704 A76 2.10297 0.00004 0.00000 0.00005 0.00005 2.10303 A77 2.09305 0.00005 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0.02106 D103 0.00798 0.00000 0.00000 0.00000 0.00000 0.00798 D104 -3.12065 0.00000 0.00000 0.00000 0.00000 -3.12065 D105 3.13510 -0.00000 0.00000 -0.00000 -0.00000 3.13510 D106 -0.00379 -0.00000 0.00000 -0.00000 -0.00000 -0.00379 D107 -0.00638 -0.00000 0.00000 -0.00000 -0.00000 -0.00638 D108 3.13792 -0.00000 0.00000 -0.00000 -0.00000 3.13792 D109 -0.00427 0.00000 0.00000 0.00000 0.00000 -0.00427 D110 -3.13942 0.00000 0.00000 0.00000 0.00000 -3.13942 D111 3.12453 -0.00000 0.00000 -0.00000 -0.00000 3.12453 D112 -0.01063 -0.00000 0.00000 -0.00000 -0.00000 -0.01063 D113 0.00110 0.00000 0.00000 0.00000 0.00000 0.00110 D114 -3.13890 0.00000 0.00000 0.00000 0.00000 -3.13890 D115 3.13995 0.00000 0.00000 0.00000 0.00000 3.13996 D116 -0.00005 0.00000 0.00000 0.00000 0.00000 -0.00005 D117 -0.00112 -0.00000 0.00000 -0.00000 -0.00000 -0.00112 D118 -3.13965 -0.00000 0.00000 -0.00000 -0.00000 -3.13965 D119 3.13407 -0.00000 0.00000 -0.00000 -0.00000 3.13407 D120 -0.00446 -0.00000 0.00000 -0.00000 -0.00000 -0.00446 D121 0.00270 0.00000 0.00000 0.00000 0.00000 0.00270 D122 3.14122 0.00000 0.00000 0.00000 0.00000 3.14122 D123 -3.14047 -0.00000 0.00000 -0.00000 -0.00000 -3.14047 D124 -0.00195 0.00000 0.00000 0.00000 0.00000 -0.00195 Item Value Threshold Converged? Maximum Force 0.041058 0.000002 NO RMS Force 0.002547 0.000001 NO Maximum Displacement 0.044419 0.000006 NO RMS Displacement 0.003139 0.000004 NO Predicted change in Energy=-1.964793D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.754672 -1.552968 2.612412 2 9 0 -3.554443 -0.920691 1.741816 3 9 0 -6.939684 -0.985284 -1.487716 4 8 0 -0.783935 0.305437 -1.224069 5 7 0 -2.200264 2.003657 0.785040 6 7 0 1.568566 -1.038924 0.238893 7 7 0 -1.991532 2.742641 -0.324013 8 7 0 -3.825610 3.466258 0.768366 9 7 0 8.685845 0.780777 -1.727058 10 6 0 -1.506060 -0.180400 -0.118666 11 6 0 -0.867615 -1.539709 0.287364 12 6 0 -1.384771 0.832535 1.045223 13 6 0 -2.976285 -0.397471 -0.489800 14 6 0 -0.780687 -2.489369 -0.910034 15 6 0 0.497712 -1.352067 0.898016 16 6 0 -3.934304 -0.762149 0.454148 17 6 0 -3.421047 -0.239163 -1.802978 18 6 0 2.667508 -0.933617 1.067786 19 6 0 -5.270028 -0.965692 0.155140 20 6 0 -4.753116 -0.434515 -2.156770 21 6 0 -3.302843 2.437755 1.414492 22 6 0 2.413299 -1.174557 2.390515 23 6 0 -5.652839 -0.794470 -1.166656 24 6 0 3.972190 -0.574435 0.480775 25 6 0 -2.989938 3.608561 -0.289219 26 6 0 5.155653 -0.658546 1.226269 27 6 0 4.032568 -0.139699 -0.849437 28 6 0 6.372425 -0.308354 0.663214 29 6 0 5.245066 0.211490 -1.423604 30 6 0 6.418525 0.128998 -0.666113 31 6 0 7.678782 0.491301 -1.255979 32 1 0 -1.520767 -1.972909 1.052234 33 1 0 -0.339870 1.141580 1.127956 34 1 0 -1.714394 0.405296 1.992199 35 1 0 -0.119606 -2.068671 -1.668360 36 1 0 -1.769542 -2.646971 -1.346601 37 1 0 -0.382064 -3.454883 -0.591581 38 1 0 -1.022196 1.241917 -1.340782 39 1 0 -2.695396 0.035879 -2.559345 40 1 0 -5.980167 -1.244371 0.923374 41 1 0 -5.095636 -0.312622 -3.177125 42 1 0 -3.671083 1.983469 2.323871 43 1 0 3.092014 -1.143743 3.229866 44 1 0 -3.111626 4.366463 -1.049581 45 1 0 5.132632 -1.011317 2.251601 46 1 0 3.115747 -0.079231 -1.423839 47 1 0 7.286468 -0.376512 1.242159 48 1 0 5.289276 0.550110 -2.452626 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.441417 0.000000 3 F 8.737072 4.679092 0.000000 4 O 4.532061 4.239762 6.295134 0.000000 5 N 4.971974 3.361701 6.046593 2.987718 0.000000 6 N 2.561300 5.340223 8.681842 3.079258 4.874388 7 N 5.883578 4.486685 6.303637 2.865023 1.348949 8 N 7.040748 4.501829 5.882481 4.817923 2.186602 9 N 9.337070 12.835604 15.726837 9.495035 11.238926 10 C 3.801795 2.864489 5.660954 1.406918 2.463475 11 C 2.835109 3.117316 6.350458 2.386629 3.818256 12 C 3.567061 2.875156 6.370031 2.405936 1.450604 13 C 4.987879 2.363924 4.129151 2.416532 2.827162 14 C 3.954972 4.145694 6.366257 2.812395 5.007570 15 C 1.745148 4.161496 7.819278 2.982145 4.307288 16 C 5.222068 1.351857 3.585099 3.725718 3.281169 17 C 6.217587 3.612180 3.610663 2.754285 3.635711 18 C 2.535430 6.258367 9.941398 4.324386 5.692339 19 C 6.533000 2.337262 2.342458 4.862408 4.317089 20 C 7.371009 4.107573 2.352033 4.143894 4.595213 21 C 5.815868 3.383726 5.776384 4.225362 1.341764 22 C 1.715656 6.008261 10.126933 5.047564 5.827826 23 C 7.477492 3.588650 1.339947 4.991925 4.853752 24 C 3.981686 7.639393 11.095618 5.128488 6.696142 25 C 7.005923 4.995788 6.175783 4.080567 2.086464 26 C 4.700001 8.729277 12.400389 6.497086 7.835274 27 C 4.972557 8.055264 11.023281 4.851515 6.790706 28 C 6.075161 10.004052 13.501740 7.426444 8.879822 29 C 6.290181 9.419824 12.243550 6.033034 7.970127 30 C 6.756994 10.313102 13.429758 7.226194 8.938888 31 C 8.190652 11.711782 14.694677 8.464818 10.200418 32 H 2.790722 2.391344 6.065592 3.303837 4.043042 33 H 3.265306 3.868239 7.410994 2.535420 2.078903 34 H 3.211814 2.281823 6.430177 3.349643 2.061083 35 H 4.399468 4.974462 6.907954 2.505018 5.189621 36 H 4.821026 3.962858 5.432448 3.114988 5.133981 37 H 3.895513 4.683039 7.064301 3.834259 5.915792 38 H 5.157168 4.537792 6.324451 0.973337 2.547001 39 H 6.416734 4.489207 4.495013 2.347190 3.911805 40 H 6.950262 2.580456 2.607902 5.832173 4.985628 41 H 8.323660 5.190473 2.589805 4.773593 5.426516 42 H 5.672474 2.964210 5.833133 4.872299 2.128783 43 H 2.451914 6.814649 11.086733 6.079527 6.625067 44 H 7.962294 5.995163 6.594481 4.684072 3.127181 45 H 4.426070 8.702492 12.638195 6.987123 8.063017 46 H 4.902846 7.431074 10.096371 3.923697 6.121891 47 H 6.776872 10.866055 14.498490 8.466330 9.791438 48 H 7.116191 9.897877 12.362684 6.201057 8.287852 6 7 8 9 10 6 N 0.000000 7 N 5.224117 0.000000 8 N 7.047989 2.254053 0.000000 9 N 7.604731 10.946407 13.037464 0.000000 10 C 3.212202 2.970189 4.411945 10.362708 0.000000 11 C 2.487592 4.469396 5.834450 10.035495 1.555697 12 C 3.588137 2.427236 3.601506 10.445359 1.547704 13 C 4.647379 3.295076 4.151233 11.786618 1.531804 14 C 2.990454 5.402175 6.896236 10.048712 2.546324 15 C 1.295851 4.945334 6.474889 8.859208 2.534078 16 C 5.514029 4.082089 4.241459 12.899862 2.561819 17 C 5.450239 3.622432 4.528314 12.150016 2.550988 18 C 1.380516 6.095788 7.849149 6.853517 4.403824 19 C 6.839499 4.972913 4.701550 14.190110 3.854751 20 C 6.787355 4.591260 4.963136 13.500640 3.842111 21 C 6.099177 2.198839 1.322340 12.503742 3.526151 22 C 2.315479 6.489656 7.943080 7.753875 4.758751 23 C 7.360980 5.160075 5.023632 14.435835 4.321012 24 C 2.460013 6.871437 8.787240 5.378631 5.525017 25 C 6.531308 1.322060 1.355391 12.099077 4.072740 26 C 3.739891 8.065587 9.893774 4.822453 6.812921 27 C 2.839784 6.698786 8.796089 4.823949 5.586777 28 C 4.877585 8.957620 10.874681 3.500218 7.918222 29 C 4.224226 7.744945 9.883088 3.500733 6.887245 30 C 5.070028 8.813468 10.869101 2.586727 7.949496 31 C 6.473868 9.972565 12.054019 1.148864 9.279331 32 H 3.328337 4.934784 5.914172 10.930790 2.141101 33 H 3.031033 2.720220 4.205213 9.473374 2.159097 34 H 3.992203 3.302246 3.914651 11.051644 2.200499 35 H 2.747347 5.334801 7.092781 9.255202 2.808803 36 H 4.030207 5.490254 6.787642 11.009510 2.767891 37 H 3.214265 6.408688 7.849182 10.072592 3.494174 38 H 3.796005 2.055628 4.153954 9.726660 1.936666 39 H 5.212169 3.580321 4.911064 11.435918 2.723639 40 H 7.582486 5.775937 5.182294 15.040542 4.715455 41 H 7.523848 5.206760 5.608903 13.900627 4.717702 42 H 6.398119 3.226225 2.154563 13.059486 3.916075 43 H 3.358244 7.319596 8.669754 7.717890 5.769141 44 H 7.265162 2.101870 2.150598 12.348946 4.911050 45 H 4.093204 8.454567 10.124168 5.627313 7.097945 46 H 2.465656 5.937750 8.096832 5.644249 4.803625 47 H 5.842922 9.912784 11.767313 3.480492 8.899374 48 H 4.859320 7.896097 10.097518 3.480853 7.222022 11 12 13 14 15 11 C 0.000000 12 C 2.543490 0.000000 13 C 2.520949 2.530243 0.000000 14 C 1.530742 3.901665 3.061582 0.000000 15 C 1.507390 2.887542 3.860822 2.489338 0.000000 16 C 3.168122 3.064719 1.393495 3.845722 4.493082 17 C 3.546966 3.661586 1.395461 3.582217 4.887801 18 C 3.670626 4.420494 5.879279 4.268745 2.216288 19 C 4.441646 4.372767 2.449506 4.859049 5.828205 20 C 4.721479 4.817045 2.436655 4.642948 6.143681 21 C 4.798018 2.528259 3.430958 6.003436 5.392005 22 C 3.914202 4.501507 6.160170 4.777436 2.434858 23 C 5.056474 5.075033 2.789208 5.164920 6.511764 24 C 4.938914 5.567333 7.018165 5.309535 3.584801 25 C 5.598338 3.473272 4.011074 6.515439 6.179083 26 C 6.159362 6.710681 8.315135 6.569310 4.720713 27 C 5.221507 5.820871 7.022806 5.356496 4.125365 28 C 7.353617 7.849946 9.419966 7.641921 5.971325 29 C 6.584754 7.101799 8.296592 6.623300 5.511080 30 C 7.535353 8.019668 9.411202 7.664464 6.300483 31 C 8.918958 9.357348 10.719486 8.975895 7.720457 32 H 1.095124 2.808747 2.641668 2.159848 2.117424 33 H 2.859095 1.092782 3.454924 4.187065 2.640586 34 H 2.721496 1.089930 2.897780 4.204028 3.029682 35 H 2.159670 4.169074 3.513194 1.090447 2.735122 36 H 2.170102 4.239792 2.692692 1.092366 3.443185 37 H 2.162451 4.697499 4.010998 1.092030 2.723002 38 H 3.226794 2.447872 2.688908 3.763823 3.748478 39 H 3.731891 3.917309 2.133004 3.572564 4.906697 40 H 5.160418 5.044407 3.426019 5.652078 6.478824 41 H 5.602195 5.736735 3.423530 5.338231 6.998054 42 H 4.941617 2.861261 3.750782 6.230474 5.526094 43 H 4.949118 5.359099 7.156612 5.826431 3.494471 44 H 6.458009 4.456330 4.798618 7.242595 7.037190 45 H 6.335644 6.879802 8.581761 6.866434 4.840535 46 H 4.574755 5.213660 6.171431 4.610310 3.723604 47 H 8.291787 8.757338 10.407892 8.612496 6.867121 48 H 7.055650 7.540399 8.548105 6.961500 6.148509 16 17 18 19 20 16 C 0.000000 17 C 2.373092 0.000000 18 C 6.632486 6.767130 0.000000 19 C 1.383833 2.789409 7.989895 0.000000 20 C 2.755847 1.392027 8.106326 2.427813 0.000000 21 C 3.400057 4.187120 6.865234 4.127861 4.806988 22 C 6.649184 7.245684 1.368315 8.004625 8.519564 23 C 2.362502 2.386245 8.616279 1.386725 1.385422 24 C 7.908767 7.745185 1.475056 9.256225 9.116314 25 C 4.532938 4.157199 7.381026 5.130308 4.789886 26 C 9.123279 9.105603 2.508316 10.485059 10.472767 27 C 8.096779 7.515020 2.483835 9.393068 8.887310 28 C 10.318832 10.099455 3.779027 11.672058 11.478062 29 C 9.419913 8.686112 3.763257 10.697915 10.045821 30 C 10.451325 9.911872 4.266813 11.768393 11.284732 31 C 11.805059 11.137279 5.704660 13.106706 12.498826 32 H 2.765648 3.843069 4.315323 3.984497 4.807541 33 H 4.122882 4.471072 3.654365 5.449168 5.722783 34 H 2.942198 4.210863 4.674215 4.230476 5.210860 35 H 4.556749 3.776869 4.067289 5.573918 4.937452 36 H 3.388429 2.955214 5.334066 4.163572 3.801717 37 H 4.578512 4.587347 4.290707 5.535869 5.538820 38 H 3.964647 2.856871 4.914067 5.015516 4.170854 39 H 3.354532 1.083656 6.546505 3.873023 2.148849 40 H 2.153663 3.872019 8.654461 1.082655 3.413035 41 H 3.838869 2.167469 8.869684 3.400133 1.083191 42 H 3.332202 4.693985 7.089773 3.994693 5.205150 43 H 7.564349 8.280565 2.213357 8.911195 9.542795 44 H 5.407463 4.677087 8.122344 5.877238 5.193240 45 H 9.246742 9.497435 2.735744 10.611906 10.839486 46 H 7.327785 6.549733 2.671908 8.579056 7.910905 47 H 11.255017 11.132952 4.655703 12.617223 12.510303 48 H 9.759395 8.770105 4.633402 10.981667 10.094883 21 22 23 24 25 21 C 0.000000 22 C 6.831962 0.000000 23 C 4.757318 8.823860 0.000000 24 C 7.929137 2.537202 9.767478 0.000000 25 C 2.090772 7.697673 5.219925 8.158527 0.000000 26 C 9.009365 3.023614 11.071046 1.401221 9.319633 27 C 8.097956 3.766995 9.712696 1.400751 7.979905 28 C 10.085453 4.405514 12.173402 2.421820 10.193292 29 C 9.277812 4.948488 10.947252 2.421683 8.980101 30 C 10.206091 5.204236 12.116979 2.791904 10.038356 31 C 11.468051 6.617954 13.393778 4.229767 11.156770 32 H 4.770847 4.231457 4.835929 5.696917 5.925434 33 H 3.246750 3.812936 6.102555 4.685873 3.888090 34 H 2.643446 4.437616 5.189331 5.965024 4.134343 35 H 6.320194 4.867187 5.700173 4.857398 6.509363 36 H 5.985741 5.799155 4.306291 6.371985 6.460582 37 H 6.875933 4.680474 5.932080 5.329771 7.535560 38 H 3.771328 5.618233 5.061625 5.617926 3.252507 39 H 4.682881 7.215610 3.372764 7.353333 4.243146 40 H 4.579007 8.521012 2.162817 9.984694 5.827761 41 H 5.644610 9.387526 2.141177 9.781321 5.305623 42 H 1.081179 6.855456 4.881401 8.267980 3.151686 43 H 7.550955 1.079868 9.794073 2.942163 8.482836 44 H 3.134985 8.547629 5.753842 8.771255 1.080450 45 H 9.151726 2.727768 11.316267 2.161785 9.683759 46 H 7.455846 4.030194 8.801467 2.146224 7.222642 47 H 10.958253 5.069850 13.168248 3.406364 11.127913 48 H 9.609491 5.890817 11.099167 3.406488 9.087345 26 27 28 29 30 26 C 0.000000 27 C 2.416418 0.000000 28 C 1.385713 2.791324 0.000000 29 C 2.790481 1.386778 2.428165 0.000000 30 C 2.407527 2.408028 1.400184 1.399144 0.000000 31 C 3.721543 3.722675 2.455467 2.455476 1.437863 32 H 6.806792 6.149515 8.076172 7.528470 8.390655 33 H 5.783674 4.966887 6.882819 6.210236 7.065402 34 H 6.993994 6.434243 8.226307 7.754957 8.560802 35 H 6.180265 4.651034 7.119088 5.834273 6.970036 36 H 7.650609 6.340194 8.706326 7.575055 8.672572 37 H 6.464549 5.526836 7.556340 6.767507 7.687508 38 H 6.954662 5.263166 7.816633 6.351946 7.553681 39 H 8.743687 6.944070 9.629577 8.023196 9.308950 40 H 11.155331 10.228295 12.390736 11.560004 12.575380 41 H 11.162368 9.421897 12.093992 10.501412 11.793054 42 H 9.278806 8.597905 10.434668 9.832660 10.685470 43 H 2.916920 4.305050 4.248137 5.303496 5.278656 44 H 9.938718 8.448968 10.711434 9.340129 10.436808 45 H 1.084566 3.403864 2.134061 3.874923 3.386281 46 H 3.394097 1.083585 3.874822 2.149074 3.394975 47 H 2.149458 3.875399 1.084111 3.408718 2.156471 48 H 3.874658 2.150667 3.408611 1.084207 2.155033 31 32 33 34 35 31 C 0.000000 32 H 9.799585 0.000000 33 H 8.390756 3.331711 0.000000 34 H 9.939306 2.564544 1.782792 0.000000 35 H 8.218173 3.061708 4.263052 4.697186 0.000000 36 H 9.956293 2.504129 4.745579 4.524043 1.777709 37 H 8.999501 2.488979 4.907755 4.832391 1.774801 38 H 8.733706 4.038589 2.563260 3.505401 3.447023 39 H 10.465645 4.296334 4.513011 4.670694 3.443498 40 H 13.940194 4.520356 6.127607 4.696872 6.460861 41 H 12.943061 5.781325 6.577670 6.218530 5.488256 42 H 11.994221 4.679086 3.638128 2.535601 6.706023 43 H 6.620772 5.167915 4.628019 5.199317 5.929807 44 H 11.467013 6.865573 4.777465 5.186090 7.123625 45 H 4.587359 6.828679 5.987138 6.996845 6.638531 46 H 4.601627 5.586968 4.465795 5.935852 3.805939 47 H 2.673519 8.952761 7.776804 9.065831 8.135383 48 H 2.673043 8.063892 6.697588 8.296314 6.060453 36 37 38 39 40 36 H 0.000000 37 H 1.774223 0.000000 38 H 3.960052 4.799062 0.000000 39 H 3.086363 4.626987 2.395625 0.000000 40 H 4.984921 6.206464 5.990785 4.955612 0.000000 41 H 4.456782 6.227086 4.730926 2.502850 4.297050 42 H 6.207190 6.992366 4.582160 5.347044 4.208588 43 H 6.843864 5.658096 6.596129 8.270465 9.361330 44 H 7.146865 8.296609 3.770054 4.605062 6.603221 45 H 7.953768 6.668326 7.474235 9.247693 11.194320 46 H 5.519538 4.931771 4.344525 5.922162 9.465865 47 H 9.688549 8.464358 8.850129 10.689205 13.298812 48 H 7.827613 7.188015 6.445888 8.001925 11.900331 41 42 43 44 45 41 H 0.000000 42 H 6.128812 0.000000 43 H 10.429665 7.505982 0.000000 44 H 5.509680 4.167953 9.336016 0.000000 45 H 11.600720 9.299428 2.266861 10.382009 0.000000 46 H 8.399720 8.022539 4.773963 7.660577 4.294819 47 H 13.147268 11.260886 4.704579 11.656254 2.461902 48 H 10.445842 10.254632 6.323592 9.333180 4.959067 46 47 48 46 H 0.000000 47 H 4.958915 0.000000 48 H 2.485699 4.301028 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2894413 0.0617864 0.0598769 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3108.3194793236 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : TetraHydroFuran, Eps= 7.425700 Eps(inf)= 1.974025 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-44069.chk" B after Tr= -0.000428 -0.000143 0.000223 Rot= 1.000000 0.000005 0.000012 0.000010 Ang= 0.00 deg. ExpMin= 1.17D-01 ExpMax= 2.19D+04 ExpMxC= 3.30D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 1009 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 1009 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= 41314563. Iteration 1 A*A^-1 deviation from unit magnitude is 4.33D-15 for 745. Iteration 1 A*A^-1 deviation from orthogonality is 2.74D-15 for 2822 2623. Iteration 1 A^-1*A deviation from unit magnitude is 4.11D-15 for 745. Iteration 1 A^-1*A deviation from orthogonality is 2.31D-15 for 820 242. Error on total polarization charges = 0.00945 SCF Done: E(RM062X) = -1794.87981446 A.U. after 10 cycles NFock= 10 Conv=0.79D-08 -V/T= 2.0070 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000019701 -0.000012539 -0.000005848 2 9 -0.000000276 -0.000002788 -0.000000606 3 9 -0.000001918 0.000001081 -0.000000212 4 8 0.000000349 0.000003582 -0.000000160 5 7 0.000002698 0.000003724 0.000007776 6 7 -0.000001441 -0.000004526 0.000004213 7 7 -0.000001857 -0.000000345 0.000004056 8 7 -0.000001186 -0.000000057 0.000003832 9 7 0.020416383 0.005871117 -0.009552163 10 6 0.000002549 -0.000003348 -0.000002707 11 6 0.000002399 -0.000001436 -0.000001570 12 6 0.000002032 -0.000005177 0.000000337 13 6 -0.000001357 0.000007286 0.000002905 14 6 0.000001199 0.000000678 -0.000001071 15 6 -0.000012660 -0.000008084 0.000015002 16 6 0.000000332 0.000001458 0.000000562 17 6 0.000000434 -0.000002866 0.000000091 18 6 -0.000006103 -0.000008206 0.000021947 19 6 -0.000000364 -0.000000567 -0.000000217 20 6 -0.000000930 0.000001860 0.000000596 21 6 -0.000000481 -0.000004734 0.000000861 22 6 0.000004779 0.000010549 -0.000016025 23 6 0.000001353 0.000000940 0.000000377 24 6 0.000056490 0.000016377 -0.000028087 25 6 -0.000001085 0.000000014 0.000004890 26 6 -0.000093620 -0.000022732 -0.000001455 27 6 -0.000059650 -0.000018555 0.000067690 28 6 0.000007049 0.000079024 -0.000239148 29 6 0.000211603 -0.000013662 0.000138504 30 6 -0.000510698 -0.000144704 0.000234005 31 6 -0.019978613 -0.005740636 0.009345812 32 1 -0.000005611 0.000001456 -0.000005099 33 1 -0.000000413 -0.000000757 -0.000000110 34 1 0.000003436 -0.000003270 0.000001158 35 1 -0.000001144 0.000002510 -0.000002652 36 1 -0.000000812 -0.000000328 -0.000002810 37 1 0.000001528 0.000001112 -0.000003804 38 1 -0.000002831 -0.000000563 -0.000000193 39 1 -0.000000290 0.000003284 0.000000949 40 1 0.000000177 -0.000001467 -0.000000265 41 1 -0.000000654 0.000003126 0.000000579 42 1 0.000000972 -0.000002426 0.000003564 43 1 0.000000010 -0.000001858 -0.000004667 44 1 -0.000000540 0.000001064 0.000005827 45 1 -0.000010244 -0.000007651 0.000003369 46 1 -0.000007807 -0.000001075 0.000005046 47 1 0.000005859 -0.000001100 0.000001148 48 1 0.000000653 0.000005217 -0.000006226 ------------------------------------------------------------------- Cartesian Forces: Max 0.020416383 RMS 0.002716303 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.023291970 RMS 0.001444980 Search for a local minimum. Step number 270 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 63 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Use linear search instead of GDIIS. Skip linear search -- no minimum in search direction. Steepest descent instead of Quadratic search. Steepest descent step scaled to max of 0.05000. Iteration 1 RMS(Cart)= 0.00313751 RMS(Int)= 0.00000013 Iteration 2 RMS(Cart)= 0.00000036 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29785 -0.00001 0.00000 -0.00002 -0.00002 3.29783 R2 3.24212 0.00002 0.00000 0.00005 0.00005 3.24217 R3 2.55464 -0.00000 0.00000 -0.00000 -0.00000 2.55464 R4 2.53213 0.00000 0.00000 0.00000 0.00000 2.53214 R5 2.65869 0.00000 0.00000 0.00000 0.00000 2.65869 R6 1.83934 -0.00000 0.00000 -0.00000 -0.00000 1.83934 R7 2.54914 -0.00000 0.00000 -0.00000 -0.00000 2.54914 R8 2.74124 0.00000 0.00000 0.00001 0.00001 2.74125 R9 2.53557 -0.00000 0.00000 -0.00000 -0.00000 2.53557 R10 2.44880 0.00001 0.00000 0.00003 0.00003 2.44883 R11 2.60880 0.00001 0.00000 0.00002 0.00002 2.60882 R12 2.49833 0.00000 0.00000 0.00000 0.00000 2.49833 R13 2.49886 0.00000 0.00000 0.00000 0.00000 2.49886 R14 2.56132 -0.00000 0.00000 -0.00000 -0.00000 2.56132 R15 2.17104 0.02329 0.00000 0.05000 0.05000 2.22104 R16 2.93984 0.00000 0.00000 0.00000 0.00000 2.93984 R17 2.92474 -0.00000 0.00000 -0.00000 -0.00000 2.92474 R18 2.89469 0.00000 0.00000 0.00000 0.00000 2.89469 R19 2.89268 -0.00000 0.00000 -0.00000 -0.00000 2.89268 R20 2.84855 0.00000 0.00000 0.00001 0.00001 2.84856 R21 2.06948 0.00000 0.00000 0.00000 0.00000 2.06948 R22 2.06506 -0.00000 0.00000 -0.00000 -0.00000 2.06506 R23 2.05967 -0.00000 0.00000 -0.00000 -0.00000 2.05967 R24 2.63332 0.00000 0.00000 0.00000 0.00000 2.63333 R25 2.63704 -0.00000 0.00000 -0.00000 -0.00000 2.63704 R26 2.06065 -0.00000 0.00000 -0.00000 -0.00000 2.06065 R27 2.06427 0.00000 0.00000 0.00000 0.00000 2.06427 R28 2.06364 0.00000 0.00000 0.00000 0.00000 2.06364 R29 2.61507 0.00000 0.00000 0.00000 0.00000 2.61507 R30 2.63055 0.00000 0.00000 0.00000 0.00000 2.63055 R31 2.04781 0.00000 0.00000 0.00000 0.00000 2.04781 R32 2.58574 -0.00001 0.00000 -0.00002 -0.00002 2.58572 R33 2.78745 0.00004 0.00000 0.00009 0.00009 2.78755 R34 2.62053 -0.00000 0.00000 -0.00000 -0.00000 2.62053 R35 2.04592 0.00000 0.00000 0.00000 0.00000 2.04592 R36 2.61807 -0.00000 0.00000 -0.00000 -0.00000 2.61807 R37 2.04693 0.00000 0.00000 0.00000 0.00000 2.04693 R38 2.04313 -0.00000 0.00000 -0.00000 -0.00000 2.04313 R39 2.04066 -0.00000 0.00000 -0.00001 -0.00001 2.04065 R40 2.64792 -0.00007 0.00000 -0.00015 -0.00015 2.64777 R41 2.64704 -0.00007 0.00000 -0.00015 -0.00015 2.64689 R42 2.04175 0.00000 0.00000 0.00000 0.00000 2.04175 R43 2.61862 0.00009 0.00000 0.00019 0.00019 2.61881 R44 2.04953 0.00001 0.00000 0.00002 0.00002 2.04955 R45 2.62063 0.00009 0.00000 0.00019 0.00019 2.62082 R46 2.04768 0.00000 0.00000 0.00001 0.00001 2.04769 R47 2.64596 -0.00017 0.00000 -0.00037 -0.00037 2.64559 R48 2.04867 0.00001 0.00000 0.00001 0.00001 2.04869 R49 2.64400 -0.00018 0.00000 -0.00038 -0.00038 2.64362 R50 2.04885 0.00001 0.00000 0.00001 0.00001 2.04887 R51 2.71717 0.00050 0.00000 0.00107 0.00107 2.71824 A1 1.56070 -0.00000 0.00000 -0.00001 -0.00001 1.56069 A2 1.87634 -0.00000 0.00000 -0.00000 -0.00000 1.87634 A3 2.09757 0.00000 0.00000 0.00000 0.00000 2.09758 A4 1.91305 -0.00000 0.00000 -0.00000 -0.00000 1.91305 A5 2.26401 -0.00000 0.00000 -0.00000 -0.00000 2.26401 A6 1.95073 0.00001 0.00000 0.00003 0.00003 1.95075 A7 1.79294 0.00000 0.00000 0.00000 0.00000 1.79294 A8 1.79177 -0.00000 0.00000 -0.00000 -0.00000 1.79177 A9 1.87145 0.00000 0.00000 0.00000 0.00000 1.87146 A10 1.90141 0.00000 0.00000 0.00000 0.00000 1.90141 A11 1.92966 -0.00000 0.00000 -0.00000 -0.00000 1.92965 A12 1.92136 -0.00000 0.00000 -0.00000 -0.00000 1.92135 A13 1.91061 0.00000 0.00000 0.00000 0.00000 1.91061 A14 1.92854 0.00000 0.00000 0.00000 0.00000 1.92854 A15 1.94037 -0.00000 0.00000 -0.00000 -0.00000 1.94037 A16 1.94838 0.00000 0.00000 0.00000 0.00000 1.94838 A17 1.85788 -0.00000 0.00000 -0.00000 -0.00000 1.85788 A18 1.92056 0.00000 0.00000 0.00000 0.00000 1.92057 A19 1.91219 -0.00000 0.00000 -0.00000 -0.00000 1.91219 A20 1.88232 -0.00000 0.00000 -0.00000 -0.00000 1.88232 A21 1.92777 0.00000 0.00000 0.00000 0.00000 1.92778 A22 1.89949 0.00000 0.00000 0.00000 0.00000 1.89949 A23 1.87789 -0.00000 0.00000 -0.00000 -0.00000 1.87789 A24 1.89332 -0.00000 0.00000 -0.00000 -0.00000 1.89331 A25 1.95318 -0.00000 0.00000 -0.00000 -0.00000 1.95318 A26 1.91161 -0.00000 0.00000 -0.00000 -0.00000 1.91161 A27 2.13272 0.00000 0.00000 0.00000 0.00000 2.13273 A28 2.11511 -0.00000 0.00000 -0.00000 -0.00000 2.11511 A29 2.03535 -0.00000 0.00000 -0.00000 -0.00000 2.03535 A30 1.91672 -0.00000 0.00000 -0.00000 -0.00000 1.91672 A31 1.92914 0.00000 0.00000 0.00000 0.00000 1.92914 A32 1.91892 -0.00000 0.00000 -0.00000 -0.00000 1.91892 A33 1.90343 -0.00000 0.00000 -0.00000 -0.00000 1.90343 A34 1.89928 0.00000 0.00000 0.00000 0.00000 1.89928 A35 1.89592 -0.00000 0.00000 -0.00000 -0.00000 1.89592 A36 1.98867 -0.00000 0.00000 -0.00001 -0.00001 1.98866 A37 2.11414 -0.00000 0.00000 -0.00000 -0.00000 2.11414 A38 2.18037 0.00000 0.00000 0.00001 0.00001 2.18038 A39 2.07458 0.00000 0.00000 0.00000 0.00000 2.07458 A40 2.04855 -0.00000 0.00000 -0.00000 -0.00000 2.04855 A41 2.16002 0.00000 0.00000 0.00000 0.00000 2.16002 A42 2.12733 0.00000 0.00000 0.00000 0.00000 2.12733 A43 2.06257 -0.00000 0.00000 -0.00000 -0.00000 2.06257 A44 2.09326 0.00000 0.00000 0.00000 0.00000 2.09326 A45 2.00325 -0.00002 0.00000 -0.00004 -0.00004 2.00321 A46 2.07570 0.00001 0.00000 0.00003 0.00003 2.07573 A47 2.20421 0.00001 0.00000 0.00001 0.00001 2.20422 A48 2.04233 0.00000 0.00000 0.00000 0.00000 2.04233 A49 2.11491 -0.00000 0.00000 -0.00000 -0.00000 2.11491 A50 2.12595 -0.00000 0.00000 -0.00000 -0.00000 2.12595 A51 2.06721 0.00000 0.00000 0.00000 0.00000 2.06721 A52 2.12494 0.00000 0.00000 0.00000 0.00000 2.12494 A53 2.09104 -0.00000 0.00000 -0.00000 -0.00000 2.09104 A54 1.92546 0.00000 0.00000 0.00000 0.00000 1.92546 A55 2.13947 -0.00000 0.00000 -0.00000 -0.00000 2.13947 A56 2.21823 -0.00000 0.00000 -0.00000 -0.00000 2.21823 A57 1.92141 0.00001 0.00000 0.00002 0.00002 1.92143 A58 2.10992 -0.00000 0.00000 -0.00001 -0.00001 2.10992 A59 2.25182 -0.00001 0.00000 -0.00002 -0.00002 2.25180 A60 2.06680 0.00000 0.00000 0.00000 0.00000 2.06681 A61 2.08225 0.00000 0.00000 0.00000 0.00000 2.08225 A62 2.13413 -0.00000 0.00000 -0.00000 -0.00000 2.13413 A63 2.11846 0.00002 0.00000 0.00004 0.00004 2.11851 A64 2.08474 0.00003 0.00000 0.00007 0.00007 2.08481 A65 2.07998 -0.00005 0.00000 -0.00011 -0.00011 2.07987 A66 2.00136 -0.00000 0.00000 -0.00000 -0.00000 2.00136 A67 2.12466 0.00000 0.00000 0.00000 0.00000 2.12466 A68 2.15715 -0.00000 0.00000 -0.00000 -0.00000 2.15715 A69 2.10630 -0.00001 0.00000 -0.00001 -0.00001 2.10629 A70 2.09968 -0.00001 0.00000 -0.00002 -0.00002 2.09967 A71 2.07713 0.00001 0.00000 0.00003 0.00003 2.07716 A72 2.10536 -0.00001 0.00000 -0.00001 -0.00001 2.10534 A73 2.07630 -0.00001 0.00000 -0.00001 -0.00001 2.07629 A74 2.10153 0.00001 0.00000 0.00003 0.00003 2.10155 A75 2.08704 0.00005 0.00000 0.00011 0.00011 2.08715 A76 2.10303 -0.00003 0.00000 -0.00005 -0.00005 2.10297 A77 2.09310 -0.00003 0.00000 -0.00006 -0.00006 2.09305 A78 2.08772 0.00005 0.00000 0.00011 0.00011 2.08784 A79 2.10331 -0.00003 0.00000 -0.00005 -0.00005 2.10325 A80 2.09215 -0.00003 0.00000 -0.00006 -0.00006 2.09209 A81 2.09995 -0.00004 0.00000 -0.00009 -0.00009 2.09986 A82 2.09098 0.00002 0.00000 0.00005 0.00005 2.09103 A83 2.09225 0.00002 0.00000 0.00004 0.00004 2.09230 A84 3.14138 0.00000 0.00000 0.00000 0.00000 3.14138 A85 3.14154 0.00000 0.00000 0.00000 0.00000 3.14154 D1 0.00632 0.00000 0.00000 0.00000 0.00000 0.00632 D2 -3.13700 0.00000 0.00000 0.00000 0.00000 -3.13699 D3 -0.00626 -0.00000 0.00000 -0.00000 -0.00000 -0.00627 D4 3.12695 -0.00000 0.00000 -0.00000 -0.00000 3.12695 D5 -2.89499 -0.00000 0.00000 -0.00000 -0.00000 -2.89499 D6 -0.81605 -0.00000 0.00000 -0.00001 -0.00001 -0.81606 D7 1.30645 -0.00000 0.00000 -0.00000 -0.00000 1.30644 D8 3.02897 -0.00000 0.00000 -0.00000 -0.00000 3.02897 D9 0.01433 0.00000 0.00000 0.00000 0.00000 0.01433 D10 -1.02087 0.00000 0.00000 0.00000 0.00000 -1.02087 D11 1.05585 0.00000 0.00000 0.00000 0.00000 1.05585 D12 3.12576 0.00000 0.00000 0.00000 0.00000 3.12577 D13 1.96504 -0.00000 0.00000 -0.00000 -0.00000 1.96504 D14 -2.24142 -0.00000 0.00000 -0.00000 -0.00000 -2.24142 D15 -0.17151 -0.00000 0.00000 -0.00000 -0.00000 -0.17151 D16 -0.02019 -0.00000 0.00000 -0.00000 -0.00000 -0.02019 D17 3.12804 0.00000 0.00000 0.00000 0.00000 3.12804 D18 -3.01902 0.00000 0.00000 0.00000 0.00000 -3.01901 D19 0.12922 0.00000 0.00000 0.00000 0.00000 0.12923 D20 -0.00443 -0.00000 0.00000 -0.00000 -0.00000 -0.00443 D21 3.13896 -0.00000 0.00000 -0.00000 -0.00000 3.13896 D22 -0.00061 -0.00000 0.00000 -0.00000 -0.00000 -0.00061 D23 -3.13508 -0.00000 0.00000 -0.00000 -0.00000 -3.13508 D24 -0.00425 -0.00000 0.00000 -0.00000 -0.00000 -0.00425 D25 3.13203 -0.00000 0.00000 -0.00000 -0.00000 3.13203 D26 0.01623 0.00000 0.00000 0.00000 0.00000 0.01623 D27 -3.13238 -0.00000 0.00000 -0.00000 -0.00000 -3.13239 D28 -0.00733 -0.00000 0.00000 -0.00000 -0.00000 -0.00733 D29 3.13968 0.00000 0.00000 0.00000 0.00000 3.13968 D30 -0.92436 0.00000 0.00000 0.00001 0.00001 -0.92435 D31 1.22758 0.00000 0.00000 0.00001 0.00001 1.22759 D32 -3.00579 0.00000 0.00000 0.00001 0.00001 -3.00578 D33 -2.99040 0.00000 0.00000 0.00001 0.00001 -2.99040 D34 -0.83846 0.00000 0.00000 0.00001 0.00001 -0.83845 D35 1.21135 0.00000 0.00000 0.00001 0.00001 1.21136 D36 1.16960 0.00000 0.00000 0.00001 0.00001 1.16960 D37 -2.96165 0.00000 0.00000 0.00001 0.00001 -2.96164 D38 -0.91183 0.00000 0.00000 0.00001 0.00001 -0.91183 D39 1.29116 0.00000 0.00000 0.00000 0.00000 1.29116 D40 -0.78931 0.00000 0.00000 0.00000 0.00000 -0.78931 D41 -2.90025 0.00000 0.00000 0.00000 0.00000 -2.90024 D42 -2.94450 0.00000 0.00000 0.00000 0.00000 -2.94449 D43 1.25822 0.00000 0.00000 0.00000 0.00000 1.25823 D44 -0.85272 0.00000 0.00000 0.00000 0.00000 -0.85271 D45 -0.83202 0.00000 0.00000 0.00000 0.00000 -0.83201 D46 -2.91248 0.00000 0.00000 0.00000 0.00000 -2.91248 D47 1.25976 0.00000 0.00000 0.00001 0.00001 1.25977 D48 -3.04119 0.00000 0.00000 0.00000 0.00000 -3.04119 D49 0.10210 0.00000 0.00000 0.00001 0.00001 0.10211 D50 1.18407 0.00000 0.00000 0.00000 0.00000 1.18407 D51 -1.95582 0.00000 0.00000 0.00000 0.00000 -1.95582 D52 -0.93479 0.00000 0.00000 0.00001 0.00001 -0.93478 D53 2.20851 0.00000 0.00000 0.00001 0.00001 2.20851 D54 1.10719 0.00000 0.00000 0.00000 0.00000 1.10719 D55 -0.99370 -0.00000 0.00000 -0.00000 -0.00000 -0.99370 D56 -3.08668 -0.00000 0.00000 -0.00000 -0.00000 -3.08668 D57 -1.06060 -0.00000 0.00000 -0.00000 -0.00000 -1.06060 D58 3.12170 -0.00000 0.00000 -0.00000 -0.00000 3.12169 D59 1.02872 -0.00000 0.00000 -0.00000 -0.00000 1.02872 D60 -3.12732 -0.00000 0.00000 -0.00000 -0.00000 -3.12732 D61 1.05497 -0.00000 0.00000 -0.00000 -0.00000 1.05497 D62 -1.03800 -0.00000 0.00000 -0.00000 -0.00000 -1.03801 D63 1.85985 0.00000 0.00000 0.00001 0.00001 1.85986 D64 -1.28367 0.00000 0.00000 0.00001 0.00001 -1.28366 D65 -2.26020 0.00000 0.00000 0.00001 0.00001 -2.26019 D66 0.87948 0.00000 0.00000 0.00001 0.00001 0.87949 D67 -0.17518 0.00000 0.00000 0.00001 0.00001 -0.17517 D68 2.96449 0.00000 0.00000 0.00001 0.00001 2.96450 D69 0.00794 0.00000 0.00000 0.00000 0.00000 0.00794 D70 3.14087 0.00000 0.00000 0.00000 0.00000 3.14088 D71 -3.13528 -0.00000 0.00000 -0.00000 -0.00000 -3.13529 D72 -0.00235 -0.00000 0.00000 -0.00000 -0.00000 -0.00235 D73 3.14000 -0.00000 0.00000 -0.00000 -0.00000 3.14000 D74 0.00741 -0.00000 0.00000 -0.00000 -0.00000 0.00740 D75 0.00002 0.00000 0.00000 0.00000 0.00000 0.00002 D76 -3.13258 0.00000 0.00000 0.00000 0.00000 -3.13258 D77 3.13603 0.00000 0.00000 0.00000 0.00000 3.13603 D78 -0.00376 0.00000 0.00000 0.00000 0.00000 -0.00376 D79 0.00297 0.00000 0.00000 0.00000 0.00000 0.00297 D80 -3.13682 0.00000 0.00000 0.00000 0.00000 -3.13682 D81 0.00150 -0.00000 0.00000 -0.00000 -0.00000 0.00150 D82 -3.13979 -0.00000 0.00000 -0.00000 -0.00000 -3.13979 D83 3.13394 0.00000 0.00000 0.00000 0.00000 3.13394 D84 -0.00735 0.00000 0.00000 0.00000 0.00000 -0.00735 D85 0.00532 0.00000 0.00000 0.00000 0.00000 0.00532 D86 -3.12702 0.00000 0.00000 0.00000 0.00000 -3.12702 D87 3.13917 0.00000 0.00000 0.00000 0.00000 3.13917 D88 0.00683 0.00000 0.00000 0.00000 0.00000 0.00683 D89 -2.96293 0.00001 0.00000 0.00002 0.00002 -2.96291 D90 0.17877 0.00001 0.00000 0.00002 0.00002 0.17880 D91 0.18669 0.00001 0.00000 0.00002 0.00002 0.18671 D92 -2.95479 0.00001 0.00000 0.00003 0.00003 -2.95477 D93 3.14090 -0.00000 0.00000 -0.00000 -0.00000 3.14090 D94 -0.00130 0.00000 0.00000 0.00000 0.00000 -0.00130 D95 -0.00251 0.00000 0.00000 0.00000 0.00000 -0.00251 D96 3.13848 0.00000 0.00000 0.00000 0.00000 3.13848 D97 3.14015 -0.00000 0.00000 -0.00000 -0.00000 3.14015 D98 -0.00084 -0.00000 0.00000 -0.00000 -0.00000 -0.00084 D99 -0.00174 -0.00000 0.00000 -0.00000 -0.00000 -0.00174 D100 3.14046 -0.00000 0.00000 -0.00000 -0.00000 3.14046 D101 -3.13350 0.00000 0.00000 0.00000 0.00000 -3.13350 D102 0.02106 0.00000 0.00000 0.00000 0.00000 0.02106 D103 0.00798 0.00000 0.00000 0.00000 0.00000 0.00798 D104 -3.12065 0.00000 0.00000 0.00000 0.00000 -3.12064 D105 3.13510 -0.00000 0.00000 -0.00000 -0.00000 3.13510 D106 -0.00379 -0.00000 0.00000 -0.00000 -0.00000 -0.00379 D107 -0.00638 0.00000 0.00000 0.00000 0.00000 -0.00638 D108 3.13792 -0.00000 0.00000 -0.00000 -0.00000 3.13792 D109 -0.00427 -0.00000 0.00000 -0.00000 -0.00000 -0.00427 D110 -3.13942 0.00000 0.00000 0.00000 0.00000 -3.13942 D111 3.12453 -0.00000 0.00000 -0.00000 -0.00000 3.12452 D112 -0.01063 -0.00000 0.00000 -0.00000 -0.00000 -0.01063 D113 0.00110 -0.00000 0.00000 -0.00000 -0.00000 0.00110 D114 -3.13890 -0.00000 0.00000 -0.00000 -0.00000 -3.13890 D115 3.13996 -0.00000 0.00000 -0.00000 -0.00000 3.13996 D116 -0.00005 -0.00000 0.00000 -0.00000 -0.00000 -0.00005 D117 -0.00112 0.00000 0.00000 0.00000 0.00000 -0.00112 D118 -3.13965 0.00000 0.00000 0.00000 0.00000 -3.13965 D119 3.13407 -0.00000 0.00000 -0.00000 -0.00000 3.13407 D120 -0.00446 0.00000 0.00000 0.00000 0.00000 -0.00446 D121 0.00270 0.00000 0.00000 0.00000 0.00000 0.00270 D122 3.14122 -0.00000 0.00000 -0.00000 -0.00000 3.14122 D123 -3.14047 0.00000 0.00000 0.00000 0.00000 -3.14047 D124 -0.00195 -0.00000 0.00000 -0.00000 -0.00000 -0.00195 Item Value Threshold Converged? Maximum Force 0.023292 0.000002 NO RMS Force 0.001445 0.000001 NO Maximum Displacement 0.044401 0.000006 NO RMS Displacement 0.003138 0.000004 NO Predicted change in Energy=-7.323206D-04 Optimization stopped. -- Number of steps exceeded, NStep= 270 -- Flag reset to prevent archiving. ---------------------------- ! Non-Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,15) 1.7451 -DE/DX = 0.0 ! ! R2 R(1,22) 1.7157 -DE/DX = 0.0 ! ! R3 R(2,16) 1.3519 -DE/DX = 0.0 ! ! R4 R(3,23) 1.3399 -DE/DX = 0.0 ! ! R5 R(4,10) 1.4069 -DE/DX = 0.0 ! ! R6 R(4,38) 0.9733 -DE/DX = 0.0 ! ! R7 R(5,7) 1.3489 -DE/DX = 0.0 ! ! R8 R(5,12) 1.4506 -DE/DX = 0.0 ! ! R9 R(5,21) 1.3418 -DE/DX = 0.0 ! ! R10 R(6,15) 1.2959 -DE/DX = 0.0 ! ! R11 R(6,18) 1.3805 -DE/DX = 0.0 ! ! R12 R(7,25) 1.3221 -DE/DX = 0.0 ! ! R13 R(8,21) 1.3223 -DE/DX = 0.0 ! ! R14 R(8,25) 1.3554 -DE/DX = 0.0 ! ! R15 R(9,31) 1.1753 -DE/DX = 0.0233 ! ! R16 R(10,11) 1.5557 -DE/DX = 0.0 ! ! R17 R(10,12) 1.5477 -DE/DX = 0.0 ! ! R18 R(10,13) 1.5318 -DE/DX = 0.0 ! ! R19 R(11,14) 1.5307 -DE/DX = 0.0 ! ! R20 R(11,15) 1.5074 -DE/DX = 0.0 ! ! R21 R(11,32) 1.0951 -DE/DX = 0.0 ! ! R22 R(12,33) 1.0928 -DE/DX = 0.0 ! ! R23 R(12,34) 1.0899 -DE/DX = 0.0 ! ! R24 R(13,16) 1.3935 -DE/DX = 0.0 ! ! R25 R(13,17) 1.3955 -DE/DX = 0.0 ! ! R26 R(14,35) 1.0904 -DE/DX = 0.0 ! ! R27 R(14,36) 1.0924 -DE/DX = 0.0 ! ! R28 R(14,37) 1.092 -DE/DX = 0.0 ! ! R29 R(16,19) 1.3838 -DE/DX = 0.0 ! ! R30 R(17,20) 1.392 -DE/DX = 0.0 ! ! R31 R(17,39) 1.0837 -DE/DX = 0.0 ! ! R32 R(18,22) 1.3683 -DE/DX = 0.0 ! ! R33 R(18,24) 1.4751 -DE/DX = 0.0 ! ! R34 R(19,23) 1.3867 -DE/DX = 0.0 ! ! R35 R(19,40) 1.0827 -DE/DX = 0.0 ! ! R36 R(20,23) 1.3854 -DE/DX = 0.0 ! ! R37 R(20,41) 1.0832 -DE/DX = 0.0 ! ! R38 R(21,42) 1.0812 -DE/DX = 0.0 ! ! R39 R(22,43) 1.0799 -DE/DX = 0.0 ! ! R40 R(24,26) 1.4011 -DE/DX = -0.0001 ! ! R41 R(24,27) 1.4007 -DE/DX = -0.0001 ! ! R42 R(25,44) 1.0805 -DE/DX = 0.0 ! ! R43 R(26,28) 1.3858 -DE/DX = 0.0001 ! ! R44 R(26,45) 1.0846 -DE/DX = 0.0 ! ! R45 R(27,29) 1.3869 -DE/DX = 0.0001 ! ! R46 R(27,46) 1.0836 -DE/DX = 0.0 ! ! R47 R(28,30) 1.4 -DE/DX = -0.0002 ! ! R48 R(28,47) 1.0841 -DE/DX = 0.0 ! ! R49 R(29,30) 1.3989 -DE/DX = -0.0002 ! ! R50 R(29,48) 1.0842 -DE/DX = 0.0 ! ! R51 R(30,31) 1.4384 -DE/DX = 0.0005 ! ! A1 A(15,1,22) 89.4209 -DE/DX = 0.0 ! ! A2 A(10,4,38) 107.5065 -DE/DX = 0.0 ! ! A3 A(7,5,12) 120.1823 -DE/DX = 0.0 ! ! A4 A(7,5,21) 109.6096 -DE/DX = 0.0 ! ! A5 A(12,5,21) 129.7181 -DE/DX = 0.0 ! ! A6 A(15,6,18) 111.7699 -DE/DX = 0.0 ! ! A7 A(5,7,25) 102.7278 -DE/DX = 0.0 ! ! A8 A(21,8,25) 102.6607 -DE/DX = 0.0 ! ! A9 A(4,10,11) 107.2266 -DE/DX = 0.0 ! ! A10 A(4,10,12) 108.9427 -DE/DX = 0.0 ! ! A11 A(4,10,13) 110.561 -DE/DX = 0.0 ! ! A12 A(11,10,12) 110.0854 -DE/DX = 0.0 ! ! A13 A(11,10,13) 109.4698 -DE/DX = 0.0 ! ! A14 A(12,10,13) 110.4975 -DE/DX = 0.0 ! ! A15 A(10,11,14) 111.1751 -DE/DX = 0.0 ! ! A16 A(10,11,15) 111.6342 -DE/DX = 0.0 ! ! A17 A(10,11,32) 106.4487 -DE/DX = 0.0 ! ! A18 A(14,11,15) 110.0403 -DE/DX = 0.0 ! ! A19 A(14,11,32) 109.5602 -DE/DX = 0.0 ! ! A20 A(15,11,32) 107.8491 -DE/DX = 0.0 ! ! A21 A(5,12,10) 110.4534 -DE/DX = 0.0 ! ! A22 A(5,12,33) 108.8326 -DE/DX = 0.0 ! ! A23 A(5,12,34) 107.5949 -DE/DX = 0.0 ! ! A24 A(10,12,33) 108.4788 -DE/DX = 0.0 ! ! A25 A(10,12,34) 111.9088 -DE/DX = 0.0 ! ! A26 A(33,12,34) 109.5271 -DE/DX = 0.0 ! ! A27 A(10,13,16) 122.1962 -DE/DX = 0.0 ! ! A28 A(10,13,17) 121.1868 -DE/DX = 0.0 ! ! A29 A(16,13,17) 116.6169 -DE/DX = 0.0 ! ! A30 A(11,14,35) 109.8199 -DE/DX = 0.0 ! ! A31 A(11,14,36) 110.5317 -DE/DX = 0.0 ! ! A32 A(11,14,37) 109.9459 -DE/DX = 0.0 ! ! A33 A(35,14,36) 109.0585 -DE/DX = 0.0 ! ! A34 A(35,14,37) 108.8205 -DE/DX = 0.0 ! ! A35 A(36,14,37) 108.628 -DE/DX = 0.0 ! ! A36 A(1,15,6) 113.9421 -DE/DX = 0.0 ! ! A37 A(1,15,11) 121.1314 -DE/DX = 0.0 ! ! A38 A(6,15,11) 124.9264 -DE/DX = 0.0 ! ! A39 A(2,16,13) 118.8648 -DE/DX = 0.0 ! ! A40 A(2,16,19) 117.3732 -DE/DX = 0.0 ! ! A41 A(13,16,19) 123.7602 -DE/DX = 0.0 ! ! A42 A(13,17,20) 121.8868 -DE/DX = 0.0 ! ! A43 A(13,17,39) 118.1764 -DE/DX = 0.0 ! ! A44 A(20,17,39) 119.9348 -DE/DX = 0.0 ! ! A45 A(6,18,22) 114.7755 -DE/DX = 0.0 ! ! A46 A(6,18,24) 118.9303 -DE/DX = 0.0 ! ! A47 A(22,18,24) 126.2927 -DE/DX = 0.0 ! ! A48 A(16,19,23) 117.0168 -DE/DX = 0.0 ! ! A49 A(16,19,40) 121.1754 -DE/DX = 0.0 ! ! A50 A(23,19,40) 121.8077 -DE/DX = 0.0 ! ! A51 A(17,20,23) 118.4424 -DE/DX = 0.0 ! ! A52 A(17,20,41) 121.75 -DE/DX = 0.0 ! ! A53 A(23,20,41) 119.8076 -DE/DX = 0.0 ! ! A54 A(5,21,8) 110.3208 -DE/DX = 0.0 ! ! A55 A(5,21,42) 122.5827 -DE/DX = 0.0 ! ! A56 A(8,21,42) 127.0953 -DE/DX = 0.0 ! ! A57 A(1,22,18) 110.09 -DE/DX = 0.0 ! ! A58 A(1,22,43) 120.8893 -DE/DX = 0.0 ! ! A59 A(18,22,43) 129.0186 -DE/DX = 0.0 ! ! A60 A(3,23,19) 118.4192 -DE/DX = 0.0 ! ! A61 A(3,23,20) 119.3041 -DE/DX = 0.0 ! ! A62 A(19,23,20) 122.2767 -DE/DX = 0.0 ! ! A63 A(18,24,26) 121.3815 -DE/DX = 0.0 ! ! A64 A(18,24,27) 119.4508 -DE/DX = 0.0 ! ! A65 A(26,24,27) 119.1677 -DE/DX = -0.0001 ! ! A66 A(7,25,8) 114.6696 -DE/DX = 0.0 ! ! A67 A(7,25,44) 121.7343 -DE/DX = 0.0 ! ! A68 A(8,25,44) 123.5954 -DE/DX = 0.0 ! ! A69 A(24,26,28) 120.6814 -DE/DX = 0.0 ! ! A70 A(24,26,45) 120.302 -DE/DX = 0.0 ! ! A71 A(28,26,45) 119.0126 -DE/DX = 0.0 ! ! A72 A(24,27,29) 120.6272 -DE/DX = 0.0 ! ! A73 A(24,27,46) 118.9625 -DE/DX = 0.0 ! ! A74 A(29,27,46) 120.4101 -DE/DX = 0.0 ! ! A75 A(26,28,30) 119.5848 -DE/DX = 0.0001 ! ! A76 A(26,28,47) 120.4915 -DE/DX = 0.0 ! ! A77 A(30,28,47) 119.9227 -DE/DX = 0.0 ! ! A78 A(27,29,30) 119.6243 -DE/DX = 0.0001 ! ! A79 A(27,29,48) 120.5076 -DE/DX = 0.0 ! ! A80 A(30,29,48) 119.868 -DE/DX = 0.0 ! ! A81 A(28,30,29) 120.3131 -DE/DX = 0.0 ! ! A82 A(28,30,31) 119.807 -DE/DX = 0.0 ! ! A83 A(29,30,31) 119.8797 -DE/DX = 0.0 ! ! A84 L(9,31,30,47,-1) 179.9879 -DE/DX = 0.0 ! ! A85 L(9,31,30,47,-2) 179.997 -DE/DX = 0.0 ! ! D1 D(22,1,15,6) 0.3622 -DE/DX = 0.0 ! ! D2 D(22,1,15,11) -179.7366 -DE/DX = 0.0 ! ! D3 D(15,1,22,18) -0.359 -DE/DX = 0.0 ! ! D4 D(15,1,22,43) 179.1609 -DE/DX = 0.0 ! ! D5 D(38,4,10,11) -165.8707 -DE/DX = 0.0 ! ! D6 D(38,4,10,12) -46.7566 -DE/DX = 0.0 ! ! D7 D(38,4,10,13) 74.8538 -DE/DX = 0.0 ! ! D8 D(12,5,7,25) 173.5472 -DE/DX = 0.0 ! ! D9 D(21,5,7,25) 0.8212 -DE/DX = 0.0 ! ! D10 D(7,5,12,10) -58.4913 -DE/DX = 0.0 ! ! D11 D(7,5,12,33) 60.496 -DE/DX = 0.0 ! ! D12 D(7,5,12,34) 179.0932 -DE/DX = 0.0 ! ! D13 D(21,5,12,10) 112.5885 -DE/DX = 0.0 ! ! D14 D(21,5,12,33) -128.4242 -DE/DX = 0.0 ! ! D15 D(21,5,12,34) -9.827 -DE/DX = 0.0 ! ! D16 D(7,5,21,8) -1.1571 -DE/DX = 0.0 ! ! D17 D(7,5,21,42) 179.2237 -DE/DX = 0.0 ! ! D18 D(12,5,21,8) -172.9767 -DE/DX = 0.0 ! ! D19 D(12,5,21,42) 7.4041 -DE/DX = 0.0 ! ! D20 D(18,6,15,1) -0.2539 -DE/DX = 0.0 ! ! D21 D(18,6,15,11) 179.8491 -DE/DX = 0.0 ! ! D22 D(15,6,18,22) -0.0351 -DE/DX = 0.0 ! ! D23 D(15,6,18,24) -179.6267 -DE/DX = 0.0 ! ! D24 D(5,7,25,8) -0.2438 -DE/DX = 0.0 ! ! D25 D(5,7,25,44) 179.4521 -DE/DX = 0.0 ! ! D26 D(25,8,21,5) 0.9298 -DE/DX = 0.0 ! ! D27 D(25,8,21,42) -179.4725 -DE/DX = 0.0 ! ! D28 D(21,8,25,7) -0.4202 -DE/DX = 0.0 ! ! D29 D(21,8,25,44) 179.8903 -DE/DX = 0.0 ! ! D30 D(4,10,11,14) -52.9613 -DE/DX = 0.0 ! ! D31 D(4,10,11,15) 70.336 -DE/DX = 0.0 ! ! D32 D(4,10,11,32) -172.2183 -DE/DX = 0.0 ! ! D33 D(12,10,11,14) -171.3371 -DE/DX = 0.0 ! ! D34 D(12,10,11,15) -48.0398 -DE/DX = 0.0 ! ! D35 D(12,10,11,32) 69.4058 -DE/DX = 0.0 ! ! D36 D(13,10,11,14) 67.0132 -DE/DX = 0.0 ! ! D37 D(13,10,11,15) -169.6895 -DE/DX = 0.0 ! ! D38 D(13,10,11,32) -52.2439 -DE/DX = 0.0 ! ! D39 D(4,10,12,5) 73.978 -DE/DX = 0.0 ! ! D40 D(4,10,12,33) -45.2239 -DE/DX = 0.0 ! ! D41 D(4,10,12,34) -166.1718 -DE/DX = 0.0 ! ! D42 D(11,10,12,5) -168.707 -DE/DX = 0.0 ! ! D43 D(11,10,12,33) 72.091 -DE/DX = 0.0 ! ! D44 D(11,10,12,34) -48.8568 -DE/DX = 0.0 ! ! D45 D(13,10,12,5) -47.6709 -DE/DX = 0.0 ! ! D46 D(13,10,12,33) -166.8729 -DE/DX = 0.0 ! ! D47 D(13,10,12,34) 72.1793 -DE/DX = 0.0 ! ! D48 D(4,10,13,16) -174.2472 -DE/DX = 0.0 ! ! D49 D(4,10,13,17) 5.8503 -DE/DX = 0.0 ! ! D50 D(11,10,13,16) 67.8423 -DE/DX = 0.0 ! ! D51 D(11,10,13,17) -112.0602 -DE/DX = 0.0 ! ! D52 D(12,10,13,16) -53.559 -DE/DX = 0.0 ! ! D53 D(12,10,13,17) 126.5386 -DE/DX = 0.0 ! ! D54 D(10,11,14,35) 63.4374 -DE/DX = 0.0 ! ! D55 D(10,11,14,36) -56.935 -DE/DX = 0.0 ! ! D56 D(10,11,14,37) -176.8535 -DE/DX = 0.0 ! ! D57 D(15,11,14,35) -60.7677 -DE/DX = 0.0 ! ! D58 D(15,11,14,36) 178.8599 -DE/DX = 0.0 ! ! D59 D(15,11,14,37) 58.9413 -DE/DX = 0.0 ! ! D60 D(32,11,14,35) -179.1824 -DE/DX = 0.0 ! ! D61 D(32,11,14,36) 60.4452 -DE/DX = 0.0 ! ! D62 D(32,11,14,37) -59.4734 -DE/DX = 0.0 ! ! D63 D(10,11,15,1) 106.5619 -DE/DX = 0.0 ! ! D64 D(10,11,15,6) -73.5482 -DE/DX = 0.0 ! ! D65 D(14,11,15,1) -129.4991 -DE/DX = 0.0 ! ! D66 D(14,11,15,6) 50.3909 -DE/DX = 0.0 ! ! D67 D(32,11,15,1) -10.0365 -DE/DX = 0.0 ! ! D68 D(32,11,15,6) 169.8534 -DE/DX = 0.0 ! ! D69 D(10,13,16,2) 0.4547 -DE/DX = 0.0 ! ! D70 D(10,13,16,19) 179.9589 -DE/DX = 0.0 ! ! D71 D(17,13,16,2) -179.6387 -DE/DX = 0.0 ! ! D72 D(17,13,16,19) -0.1344 -DE/DX = 0.0 ! ! D73 D(10,13,17,20) 179.9087 -DE/DX = 0.0 ! ! D74 D(10,13,17,39) 0.4242 -DE/DX = 0.0 ! ! D75 D(16,13,17,20) 0.0011 -DE/DX = 0.0 ! ! D76 D(16,13,17,39) -179.4835 -DE/DX = 0.0 ! ! D77 D(2,16,19,23) 179.6813 -DE/DX = 0.0 ! ! D78 D(2,16,19,40) -0.2156 -DE/DX = 0.0 ! ! D79 D(13,16,19,23) 0.1702 -DE/DX = 0.0 ! ! D80 D(13,16,19,40) -179.7267 -DE/DX = 0.0 ! ! D81 D(13,17,20,23) 0.0858 -DE/DX = 0.0 ! ! D82 D(13,17,20,41) -179.897 -DE/DX = 0.0 ! ! D83 D(39,17,20,23) 179.5614 -DE/DX = 0.0 ! ! D84 D(39,17,20,41) -0.4213 -DE/DX = 0.0 ! ! D85 D(6,18,22,1) 0.3047 -DE/DX = 0.0 ! ! D86 D(6,18,22,43) -179.165 -DE/DX = 0.0 ! ! D87 D(24,18,22,1) 179.8613 -DE/DX = 0.0 ! ! D88 D(24,18,22,43) 0.3916 -DE/DX = 0.0 ! ! D89 D(6,18,24,26) -169.7622 -DE/DX = 0.0 ! ! D90 D(6,18,24,27) 10.2443 -DE/DX = 0.0 ! ! D91 D(22,18,24,26) 10.6978 -DE/DX = 0.0 ! ! D92 D(22,18,24,27) -169.2957 -DE/DX = 0.0 ! ! D93 D(16,19,23,3) 179.9603 -DE/DX = 0.0 ! ! D94 D(16,19,23,20) -0.0743 -DE/DX = 0.0 ! ! D95 D(40,19,23,3) -0.1436 -DE/DX = 0.0 ! ! D96 D(40,19,23,20) 179.8218 -DE/DX = 0.0 ! ! D97 D(17,20,23,3) 179.9172 -DE/DX = 0.0 ! ! D98 D(17,20,23,19) -0.0479 -DE/DX = 0.0 ! ! D99 D(41,20,23,3) -0.0997 -DE/DX = 0.0 ! ! D100 D(41,20,23,19) 179.9352 -DE/DX = 0.0 ! ! D101 D(18,24,26,28) -179.5362 -DE/DX = 0.0 ! ! D102 D(18,24,26,45) 1.2068 -DE/DX = 0.0 ! ! D103 D(27,24,26,28) 0.4573 -DE/DX = 0.0 ! ! D104 D(27,24,26,45) -178.7998 -DE/DX = 0.0 ! ! D105 D(18,24,27,29) 179.6281 -DE/DX = 0.0 ! ! D106 D(18,24,27,46) -0.2171 -DE/DX = 0.0 ! ! D107 D(26,24,27,29) -0.3655 -DE/DX = 0.0 ! ! D108 D(26,24,27,46) 179.7893 -DE/DX = 0.0 ! ! D109 D(24,26,28,30) -0.2445 -DE/DX = 0.0 ! ! D110 D(24,26,28,47) -179.8754 -DE/DX = 0.0 ! ! D111 D(45,26,28,30) 179.022 -DE/DX = 0.0 ! ! D112 D(45,26,28,47) -0.6089 -DE/DX = 0.0 ! ! D113 D(24,27,29,30) 0.0632 -DE/DX = 0.0 ! ! D114 D(24,27,29,48) -179.8458 -DE/DX = 0.0 ! ! D115 D(46,27,29,30) 179.9062 -DE/DX = 0.0 ! ! D116 D(46,27,29,48) -0.0029 -DE/DX = 0.0 ! ! D117 D(26,28,30,29) -0.0643 -DE/DX = 0.0 ! ! D118 D(26,28,30,31) -179.8885 -DE/DX = 0.0 ! ! D119 D(47,28,30,29) 179.5688 -DE/DX = 0.0 ! ! D120 D(47,28,30,31) -0.2554 -DE/DX = 0.0 ! ! D121 D(27,29,30,28) 0.1545 -DE/DX = 0.0 ! ! D122 D(27,29,30,31) 179.9785 -DE/DX = 0.0 ! ! D123 D(48,29,30,28) -179.9359 -DE/DX = 0.0 ! ! D124 D(48,29,30,31) -0.1118 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.754672 -1.552968 2.612412 2 9 0 -3.554443 -0.920691 1.741816 3 9 0 -6.939684 -0.985284 -1.487716 4 8 0 -0.783935 0.305437 -1.224069 5 7 0 -2.200264 2.003657 0.785040 6 7 0 1.568566 -1.038924 0.238893 7 7 0 -1.991532 2.742641 -0.324013 8 7 0 -3.825610 3.466258 0.768366 9 7 0 8.685845 0.780777 -1.727058 10 6 0 -1.506060 -0.180400 -0.118666 11 6 0 -0.867615 -1.539709 0.287364 12 6 0 -1.384771 0.832535 1.045223 13 6 0 -2.976285 -0.397471 -0.489800 14 6 0 -0.780687 -2.489369 -0.910034 15 6 0 0.497712 -1.352067 0.898016 16 6 0 -3.934304 -0.762149 0.454148 17 6 0 -3.421047 -0.239163 -1.802978 18 6 0 2.667508 -0.933617 1.067786 19 6 0 -5.270028 -0.965692 0.155140 20 6 0 -4.753116 -0.434515 -2.156770 21 6 0 -3.302843 2.437755 1.414492 22 6 0 2.413299 -1.174557 2.390515 23 6 0 -5.652839 -0.794470 -1.166656 24 6 0 3.972190 -0.574435 0.480775 25 6 0 -2.989938 3.608561 -0.289219 26 6 0 5.155653 -0.658546 1.226269 27 6 0 4.032568 -0.139699 -0.849437 28 6 0 6.372425 -0.308354 0.663214 29 6 0 5.245066 0.211490 -1.423604 30 6 0 6.418525 0.128998 -0.666113 31 6 0 7.678782 0.491301 -1.255979 32 1 0 -1.520767 -1.972909 1.052234 33 1 0 -0.339870 1.141580 1.127956 34 1 0 -1.714394 0.405296 1.992199 35 1 0 -0.119606 -2.068671 -1.668360 36 1 0 -1.769542 -2.646971 -1.346601 37 1 0 -0.382064 -3.454883 -0.591581 38 1 0 -1.022196 1.241917 -1.340782 39 1 0 -2.695396 0.035879 -2.559345 40 1 0 -5.980167 -1.244371 0.923374 41 1 0 -5.095636 -0.312622 -3.177125 42 1 0 -3.671083 1.983469 2.323871 43 1 0 3.092014 -1.143743 3.229866 44 1 0 -3.111626 4.366463 -1.049581 45 1 0 5.132632 -1.011317 2.251601 46 1 0 3.115747 -0.079231 -1.423839 47 1 0 7.286468 -0.376512 1.242159 48 1 0 5.289276 0.550110 -2.452626 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.441417 0.000000 3 F 8.737072 4.679092 0.000000 4 O 4.532061 4.239762 6.295134 0.000000 5 N 4.971974 3.361701 6.046593 2.987718 0.000000 6 N 2.561300 5.340223 8.681842 3.079258 4.874388 7 N 5.883578 4.486685 6.303637 2.865023 1.348949 8 N 7.040748 4.501829 5.882481 4.817923 2.186602 9 N 9.337070 12.835604 15.726837 9.495035 11.238926 10 C 3.801795 2.864489 5.660954 1.406918 2.463475 11 C 2.835109 3.117316 6.350458 2.386629 3.818256 12 C 3.567061 2.875156 6.370031 2.405936 1.450604 13 C 4.987879 2.363924 4.129151 2.416532 2.827162 14 C 3.954972 4.145694 6.366257 2.812395 5.007570 15 C 1.745148 4.161496 7.819278 2.982145 4.307288 16 C 5.222068 1.351857 3.585099 3.725718 3.281169 17 C 6.217587 3.612180 3.610663 2.754285 3.635711 18 C 2.535430 6.258367 9.941398 4.324386 5.692339 19 C 6.533000 2.337262 2.342458 4.862408 4.317089 20 C 7.371009 4.107573 2.352033 4.143894 4.595213 21 C 5.815868 3.383726 5.776384 4.225362 1.341764 22 C 1.715656 6.008261 10.126933 5.047564 5.827826 23 C 7.477492 3.588650 1.339947 4.991925 4.853752 24 C 3.981686 7.639393 11.095618 5.128488 6.696142 25 C 7.005923 4.995788 6.175783 4.080567 2.086464 26 C 4.700001 8.729277 12.400389 6.497086 7.835274 27 C 4.972557 8.055264 11.023281 4.851515 6.790706 28 C 6.075161 10.004052 13.501740 7.426444 8.879822 29 C 6.290181 9.419824 12.243550 6.033034 7.970127 30 C 6.756994 10.313102 13.429758 7.226194 8.938888 31 C 8.190652 11.711782 14.694677 8.464818 10.200418 32 H 2.790722 2.391344 6.065592 3.303837 4.043042 33 H 3.265306 3.868239 7.410994 2.535420 2.078903 34 H 3.211814 2.281823 6.430177 3.349643 2.061083 35 H 4.399468 4.974462 6.907954 2.505018 5.189621 36 H 4.821026 3.962858 5.432448 3.114988 5.133981 37 H 3.895513 4.683039 7.064301 3.834259 5.915792 38 H 5.157168 4.537792 6.324451 0.973337 2.547001 39 H 6.416734 4.489207 4.495013 2.347190 3.911805 40 H 6.950262 2.580456 2.607902 5.832173 4.985628 41 H 8.323660 5.190473 2.589805 4.773593 5.426516 42 H 5.672474 2.964210 5.833133 4.872299 2.128783 43 H 2.451914 6.814649 11.086733 6.079527 6.625067 44 H 7.962294 5.995163 6.594481 4.684072 3.127181 45 H 4.426070 8.702492 12.638195 6.987123 8.063017 46 H 4.902846 7.431074 10.096371 3.923697 6.121891 47 H 6.776872 10.866055 14.498490 8.466330 9.791438 48 H 7.116191 9.897877 12.362684 6.201057 8.287852 6 7 8 9 10 6 N 0.000000 7 N 5.224117 0.000000 8 N 7.047989 2.254053 0.000000 9 N 7.604731 10.946407 13.037464 0.000000 10 C 3.212202 2.970189 4.411945 10.362708 0.000000 11 C 2.487592 4.469396 5.834450 10.035495 1.555697 12 C 3.588137 2.427236 3.601506 10.445359 1.547704 13 C 4.647379 3.295076 4.151233 11.786618 1.531804 14 C 2.990454 5.402175 6.896236 10.048712 2.546324 15 C 1.295851 4.945334 6.474889 8.859208 2.534078 16 C 5.514029 4.082089 4.241459 12.899862 2.561819 17 C 5.450239 3.622432 4.528314 12.150016 2.550988 18 C 1.380516 6.095788 7.849149 6.853517 4.403824 19 C 6.839499 4.972913 4.701550 14.190110 3.854751 20 C 6.787355 4.591260 4.963136 13.500640 3.842111 21 C 6.099177 2.198839 1.322340 12.503742 3.526151 22 C 2.315479 6.489656 7.943080 7.753875 4.758751 23 C 7.360980 5.160075 5.023632 14.435835 4.321012 24 C 2.460013 6.871437 8.787240 5.378631 5.525017 25 C 6.531308 1.322060 1.355391 12.099077 4.072740 26 C 3.739891 8.065587 9.893774 4.822453 6.812921 27 C 2.839784 6.698786 8.796089 4.823949 5.586777 28 C 4.877585 8.957620 10.874681 3.500218 7.918222 29 C 4.224226 7.744945 9.883088 3.500733 6.887245 30 C 5.070028 8.813468 10.869101 2.586727 7.949496 31 C 6.473868 9.972565 12.054019 1.148864 9.279331 32 H 3.328337 4.934784 5.914172 10.930790 2.141101 33 H 3.031033 2.720220 4.205213 9.473374 2.159097 34 H 3.992203 3.302246 3.914651 11.051644 2.200499 35 H 2.747347 5.334801 7.092781 9.255202 2.808803 36 H 4.030207 5.490254 6.787642 11.009510 2.767891 37 H 3.214265 6.408688 7.849182 10.072592 3.494174 38 H 3.796005 2.055628 4.153954 9.726660 1.936666 39 H 5.212169 3.580321 4.911064 11.435918 2.723639 40 H 7.582486 5.775937 5.182294 15.040542 4.715455 41 H 7.523848 5.206760 5.608903 13.900627 4.717702 42 H 6.398119 3.226225 2.154563 13.059486 3.916075 43 H 3.358244 7.319596 8.669754 7.717890 5.769141 44 H 7.265162 2.101870 2.150598 12.348946 4.911050 45 H 4.093204 8.454567 10.124168 5.627313 7.097945 46 H 2.465656 5.937750 8.096832 5.644249 4.803625 47 H 5.842922 9.912784 11.767313 3.480492 8.899374 48 H 4.859320 7.896097 10.097518 3.480853 7.222022 11 12 13 14 15 11 C 0.000000 12 C 2.543490 0.000000 13 C 2.520949 2.530243 0.000000 14 C 1.530742 3.901665 3.061582 0.000000 15 C 1.507390 2.887542 3.860822 2.489338 0.000000 16 C 3.168122 3.064719 1.393495 3.845722 4.493082 17 C 3.546966 3.661586 1.395461 3.582217 4.887801 18 C 3.670626 4.420494 5.879279 4.268745 2.216288 19 C 4.441646 4.372767 2.449506 4.859049 5.828205 20 C 4.721479 4.817045 2.436655 4.642948 6.143681 21 C 4.798018 2.528259 3.430958 6.003436 5.392005 22 C 3.914202 4.501507 6.160170 4.777436 2.434858 23 C 5.056474 5.075033 2.789208 5.164920 6.511764 24 C 4.938914 5.567333 7.018165 5.309535 3.584801 25 C 5.598338 3.473272 4.011074 6.515439 6.179083 26 C 6.159362 6.710681 8.315135 6.569310 4.720713 27 C 5.221507 5.820871 7.022806 5.356496 4.125365 28 C 7.353617 7.849946 9.419966 7.641921 5.971325 29 C 6.584754 7.101799 8.296592 6.623300 5.511080 30 C 7.535353 8.019668 9.411202 7.664464 6.300483 31 C 8.918958 9.357348 10.719486 8.975895 7.720457 32 H 1.095124 2.808747 2.641668 2.159848 2.117424 33 H 2.859095 1.092782 3.454924 4.187065 2.640586 34 H 2.721496 1.089930 2.897780 4.204028 3.029682 35 H 2.159670 4.169074 3.513194 1.090447 2.735122 36 H 2.170102 4.239792 2.692692 1.092366 3.443185 37 H 2.162451 4.697499 4.010998 1.092030 2.723002 38 H 3.226794 2.447872 2.688908 3.763823 3.748478 39 H 3.731891 3.917309 2.133004 3.572564 4.906697 40 H 5.160418 5.044407 3.426019 5.652078 6.478824 41 H 5.602195 5.736735 3.423530 5.338231 6.998054 42 H 4.941617 2.861261 3.750782 6.230474 5.526094 43 H 4.949118 5.359099 7.156612 5.826431 3.494471 44 H 6.458009 4.456330 4.798618 7.242595 7.037190 45 H 6.335644 6.879802 8.581761 6.866434 4.840535 46 H 4.574755 5.213660 6.171431 4.610310 3.723604 47 H 8.291787 8.757338 10.407892 8.612496 6.867121 48 H 7.055650 7.540399 8.548105 6.961500 6.148509 16 17 18 19 20 16 C 0.000000 17 C 2.373092 0.000000 18 C 6.632486 6.767130 0.000000 19 C 1.383833 2.789409 7.989895 0.000000 20 C 2.755847 1.392027 8.106326 2.427813 0.000000 21 C 3.400057 4.187120 6.865234 4.127861 4.806988 22 C 6.649184 7.245684 1.368315 8.004625 8.519564 23 C 2.362502 2.386245 8.616279 1.386725 1.385422 24 C 7.908767 7.745185 1.475056 9.256225 9.116314 25 C 4.532938 4.157199 7.381026 5.130308 4.789886 26 C 9.123279 9.105603 2.508316 10.485059 10.472767 27 C 8.096779 7.515020 2.483835 9.393068 8.887310 28 C 10.318832 10.099455 3.779027 11.672058 11.478062 29 C 9.419913 8.686112 3.763257 10.697915 10.045821 30 C 10.451325 9.911872 4.266813 11.768393 11.284732 31 C 11.805059 11.137279 5.704660 13.106706 12.498826 32 H 2.765648 3.843069 4.315323 3.984497 4.807541 33 H 4.122882 4.471072 3.654365 5.449168 5.722783 34 H 2.942198 4.210863 4.674215 4.230476 5.210860 35 H 4.556749 3.776869 4.067289 5.573918 4.937452 36 H 3.388429 2.955214 5.334066 4.163572 3.801717 37 H 4.578512 4.587347 4.290707 5.535869 5.538820 38 H 3.964647 2.856871 4.914067 5.015516 4.170854 39 H 3.354532 1.083656 6.546505 3.873023 2.148849 40 H 2.153663 3.872019 8.654461 1.082655 3.413035 41 H 3.838869 2.167469 8.869684 3.400133 1.083191 42 H 3.332202 4.693985 7.089773 3.994693 5.205150 43 H 7.564349 8.280565 2.213357 8.911195 9.542795 44 H 5.407463 4.677087 8.122344 5.877238 5.193240 45 H 9.246742 9.497435 2.735744 10.611906 10.839486 46 H 7.327785 6.549733 2.671908 8.579056 7.910905 47 H 11.255017 11.132952 4.655703 12.617223 12.510303 48 H 9.759395 8.770105 4.633402 10.981667 10.094883 21 22 23 24 25 21 C 0.000000 22 C 6.831962 0.000000 23 C 4.757318 8.823860 0.000000 24 C 7.929137 2.537202 9.767478 0.000000 25 C 2.090772 7.697673 5.219925 8.158527 0.000000 26 C 9.009365 3.023614 11.071046 1.401221 9.319633 27 C 8.097956 3.766995 9.712696 1.400751 7.979905 28 C 10.085453 4.405514 12.173402 2.421820 10.193292 29 C 9.277812 4.948488 10.947252 2.421683 8.980101 30 C 10.206091 5.204236 12.116979 2.791904 10.038356 31 C 11.468051 6.617954 13.393778 4.229767 11.156770 32 H 4.770847 4.231457 4.835929 5.696917 5.925434 33 H 3.246750 3.812936 6.102555 4.685873 3.888090 34 H 2.643446 4.437616 5.189331 5.965024 4.134343 35 H 6.320194 4.867187 5.700173 4.857398 6.509363 36 H 5.985741 5.799155 4.306291 6.371985 6.460582 37 H 6.875933 4.680474 5.932080 5.329771 7.535560 38 H 3.771328 5.618233 5.061625 5.617926 3.252507 39 H 4.682881 7.215610 3.372764 7.353333 4.243146 40 H 4.579007 8.521012 2.162817 9.984694 5.827761 41 H 5.644610 9.387526 2.141177 9.781321 5.305623 42 H 1.081179 6.855456 4.881401 8.267980 3.151686 43 H 7.550955 1.079868 9.794073 2.942163 8.482836 44 H 3.134985 8.547629 5.753842 8.771255 1.080450 45 H 9.151726 2.727768 11.316267 2.161785 9.683759 46 H 7.455846 4.030194 8.801467 2.146224 7.222642 47 H 10.958253 5.069850 13.168248 3.406364 11.127913 48 H 9.609491 5.890817 11.099167 3.406488 9.087345 26 27 28 29 30 26 C 0.000000 27 C 2.416418 0.000000 28 C 1.385713 2.791324 0.000000 29 C 2.790481 1.386778 2.428165 0.000000 30 C 2.407527 2.408028 1.400184 1.399144 0.000000 31 C 3.721543 3.722675 2.455467 2.455476 1.437863 32 H 6.806792 6.149515 8.076172 7.528470 8.390655 33 H 5.783674 4.966887 6.882819 6.210236 7.065402 34 H 6.993994 6.434243 8.226307 7.754957 8.560802 35 H 6.180265 4.651034 7.119088 5.834273 6.970036 36 H 7.650609 6.340194 8.706326 7.575055 8.672572 37 H 6.464549 5.526836 7.556340 6.767507 7.687508 38 H 6.954662 5.263166 7.816633 6.351946 7.553681 39 H 8.743687 6.944070 9.629577 8.023196 9.308950 40 H 11.155331 10.228295 12.390736 11.560004 12.575380 41 H 11.162368 9.421897 12.093992 10.501412 11.793054 42 H 9.278806 8.597905 10.434668 9.832660 10.685470 43 H 2.916920 4.305050 4.248137 5.303496 5.278656 44 H 9.938718 8.448968 10.711434 9.340129 10.436808 45 H 1.084566 3.403864 2.134061 3.874923 3.386281 46 H 3.394097 1.083585 3.874822 2.149074 3.394975 47 H 2.149458 3.875399 1.084111 3.408718 2.156471 48 H 3.874658 2.150667 3.408611 1.084207 2.155033 31 32 33 34 35 31 C 0.000000 32 H 9.799585 0.000000 33 H 8.390756 3.331711 0.000000 34 H 9.939306 2.564544 1.782792 0.000000 35 H 8.218173 3.061708 4.263052 4.697186 0.000000 36 H 9.956293 2.504129 4.745579 4.524043 1.777709 37 H 8.999501 2.488979 4.907755 4.832391 1.774801 38 H 8.733706 4.038589 2.563260 3.505401 3.447023 39 H 10.465645 4.296334 4.513011 4.670694 3.443498 40 H 13.940194 4.520356 6.127607 4.696872 6.460861 41 H 12.943061 5.781325 6.577670 6.218530 5.488256 42 H 11.994221 4.679086 3.638128 2.535601 6.706023 43 H 6.620772 5.167915 4.628019 5.199317 5.929807 44 H 11.467013 6.865573 4.777465 5.186090 7.123625 45 H 4.587359 6.828679 5.987138 6.996845 6.638531 46 H 4.601627 5.586968 4.465795 5.935852 3.805939 47 H 2.673519 8.952761 7.776804 9.065831 8.135383 48 H 2.673043 8.063892 6.697588 8.296314 6.060453 36 37 38 39 40 36 H 0.000000 37 H 1.774223 0.000000 38 H 3.960052 4.799062 0.000000 39 H 3.086363 4.626987 2.395625 0.000000 40 H 4.984921 6.206464 5.990785 4.955612 0.000000 41 H 4.456782 6.227086 4.730926 2.502850 4.297050 42 H 6.207190 6.992366 4.582160 5.347044 4.208588 43 H 6.843864 5.658096 6.596129 8.270465 9.361330 44 H 7.146865 8.296609 3.770054 4.605062 6.603221 45 H 7.953768 6.668326 7.474235 9.247693 11.194320 46 H 5.519538 4.931771 4.344525 5.922162 9.465865 47 H 9.688549 8.464358 8.850129 10.689205 13.298812 48 H 7.827613 7.188015 6.445888 8.001925 11.900331 41 42 43 44 45 41 H 0.000000 42 H 6.128812 0.000000 43 H 10.429665 7.505982 0.000000 44 H 5.509680 4.167953 9.336016 0.000000 45 H 11.600720 9.299428 2.266861 10.382009 0.000000 46 H 8.399720 8.022539 4.773963 7.660577 4.294819 47 H 13.147268 11.260886 4.704579 11.656254 2.461902 48 H 10.445842 10.254632 6.323592 9.333180 4.959067 46 47 48 46 H 0.000000 47 H 4.958915 0.000000 48 H 2.485699 4.301028 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2894413 0.0617864 0.0598769 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Alpha occ. eigenvalues -- -89.96840 -25.28701 -25.27428 -19.64747 -14.86451 Alpha occ. eigenvalues -- -14.80394 -14.77335 -14.77010 -14.76401 -10.65532 Alpha occ. eigenvalues -- -10.65088 -10.63768 -10.62865 -10.62753 -10.60813 Alpha occ. eigenvalues -- -10.60805 -10.60062 -10.59980 -10.59682 -10.59196 Alpha occ. eigenvalues -- -10.58498 -10.58057 -10.57868 -10.57754 -10.57472 Alpha occ. eigenvalues -- -10.57285 -10.57116 -10.57093 -10.56653 -10.56492 Alpha occ. eigenvalues -- -10.54121 -8.31466 -6.23435 -6.23214 -6.23032 Alpha occ. eigenvalues -- -1.38356 -1.37481 -1.21499 -1.16327 -1.08926 Alpha occ. eigenvalues -- -1.02648 -1.02457 -0.98804 -0.98534 -0.96024 Alpha occ. eigenvalues -- -0.92982 -0.90575 -0.89873 -0.87188 -0.86567 Alpha occ. eigenvalues -- -0.86401 -0.84328 -0.82263 -0.76568 -0.74404 Alpha occ. eigenvalues -- -0.73054 -0.72662 -0.72440 -0.71359 -0.69237 Alpha occ. eigenvalues -- -0.68545 -0.66992 -0.65504 -0.63864 -0.62955 Alpha occ. eigenvalues -- -0.62393 -0.61727 -0.60650 -0.59566 -0.58084 Alpha occ. eigenvalues -- -0.57660 -0.57199 -0.56628 -0.55533 -0.54662 Alpha occ. eigenvalues -- -0.54041 -0.53737 -0.52815 -0.52346 -0.51324 Alpha occ. eigenvalues -- -0.51048 -0.50783 -0.50418 -0.50094 -0.49372 Alpha occ. eigenvalues -- -0.48454 -0.47560 -0.47131 -0.46864 -0.46136 Alpha occ. eigenvalues -- -0.44917 -0.44709 -0.43949 -0.43415 -0.43141 Alpha occ. eigenvalues -- -0.42948 -0.42825 -0.42246 -0.42030 -0.41281 Alpha occ. eigenvalues -- -0.40254 -0.39689 -0.37328 -0.36449 -0.35701 Alpha occ. eigenvalues -- -0.35436 -0.34285 -0.34113 -0.33310 -0.32585 Alpha occ. eigenvalues -- -0.31954 -0.30510 -0.27953 Alpha virt. eigenvalues -- -0.03282 0.00428 0.01495 0.01903 0.02774 Alpha virt. eigenvalues -- 0.03947 0.04844 0.08054 0.08273 0.08803 Alpha virt. eigenvalues -- 0.12130 0.12649 0.13442 0.14382 0.15260 Alpha virt. eigenvalues -- 0.15696 0.16128 0.16981 0.17634 0.18363 Alpha virt. eigenvalues -- 0.18666 0.19038 0.19127 0.19680 0.20402 Alpha virt. eigenvalues -- 0.21006 0.21093 0.21404 0.22336 0.22871 Alpha virt. eigenvalues -- 0.23034 0.23481 0.24406 0.24651 0.25006 Alpha virt. eigenvalues -- 0.25553 0.25950 0.26414 0.27298 0.28730 Alpha virt. eigenvalues -- 0.29245 0.29475 0.29868 0.30919 0.31465 Alpha virt. eigenvalues -- 0.32839 0.33555 0.33852 0.34498 0.36206 Alpha virt. eigenvalues -- 0.36812 0.37117 0.38208 0.39370 0.40836 Alpha virt. eigenvalues -- 0.41566 0.42047 0.42827 0.44304 0.44604 Alpha virt. eigenvalues -- 0.47580 0.47808 0.48577 0.49597 0.52461 Alpha virt. eigenvalues -- 0.52877 0.54004 0.54181 0.54909 0.55844 Alpha virt. eigenvalues -- 0.55952 0.56175 0.56672 0.57202 0.58013 Alpha virt. eigenvalues -- 0.58267 0.58884 0.59143 0.59342 0.60366 Alpha virt. eigenvalues -- 0.60566 0.61496 0.61875 0.62461 0.62564 Alpha virt. eigenvalues -- 0.62820 0.63169 0.63766 0.63944 0.64452 Alpha virt. eigenvalues -- 0.65502 0.65659 0.66301 0.66499 0.67499 Alpha virt. eigenvalues -- 0.67867 0.69298 0.69744 0.70137 0.70228 Alpha virt. eigenvalues -- 0.70480 0.70779 0.71179 0.71500 0.72460 Alpha virt. eigenvalues -- 0.73213 0.74596 0.75331 0.76446 0.77016 Alpha virt. eigenvalues -- 0.77555 0.78148 0.78890 0.79553 0.80565 Alpha virt. eigenvalues -- 0.81140 0.82004 0.82770 0.82980 0.83247 Alpha virt. eigenvalues -- 0.83555 0.84108 0.84306 0.85031 0.85549 Alpha virt. eigenvalues -- 0.86457 0.87098 0.87400 0.87836 0.88211 Alpha virt. eigenvalues -- 0.88794 0.89041 0.89362 0.90201 0.90788 Alpha virt. eigenvalues -- 0.91366 0.91466 0.92421 0.92461 0.92801 Alpha virt. eigenvalues -- 0.93456 0.93936 0.94804 0.95065 0.95495 Alpha virt. eigenvalues -- 0.96523 0.97903 0.98202 0.99088 0.99771 Alpha virt. eigenvalues -- 1.00023 1.00865 1.01984 1.02409 1.03300 Alpha virt. eigenvalues -- 1.03923 1.04245 1.04913 1.05906 1.06803 Alpha virt. eigenvalues -- 1.07979 1.08626 1.09130 1.10868 1.12725 Alpha virt. eigenvalues -- 1.14081 1.15461 1.16763 1.17269 1.18613 Alpha virt. eigenvalues -- 1.19227 1.19984 1.20863 1.21136 1.21589 Alpha virt. eigenvalues -- 1.23028 1.23868 1.25423 1.27130 1.27316 Alpha virt. eigenvalues -- 1.27885 1.28680 1.29239 1.29933 1.31509 Alpha virt. eigenvalues -- 1.32151 1.32681 1.34330 1.35364 1.36842 Alpha virt. eigenvalues -- 1.37166 1.37803 1.38918 1.39573 1.41012 Alpha virt. eigenvalues -- 1.41600 1.42089 1.42369 1.42962 1.43334 Alpha virt. eigenvalues -- 1.43632 1.43741 1.44206 1.45083 1.45775 Alpha virt. eigenvalues -- 1.47715 1.48215 1.48773 1.49245 1.49332 Alpha virt. eigenvalues -- 1.50335 1.51584 1.52475 1.53860 1.54507 Alpha virt. eigenvalues -- 1.55827 1.56424 1.57164 1.57772 1.58489 Alpha virt. eigenvalues -- 1.61181 1.63357 1.65598 1.65869 1.66984 Alpha virt. eigenvalues -- 1.68119 1.70368 1.71463 1.72246 1.74178 Alpha virt. eigenvalues -- 1.76109 1.76960 1.78765 1.78785 1.79926 Alpha virt. eigenvalues -- 1.80672 1.80849 1.82119 1.82399 1.83891 Alpha virt. eigenvalues -- 1.84537 1.84870 1.85450 1.85825 1.86264 Alpha virt. eigenvalues -- 1.87364 1.87661 1.89049 1.89770 1.90333 Alpha virt. eigenvalues -- 1.91025 1.91452 1.92872 1.94421 1.95842 Alpha virt. eigenvalues -- 1.96003 1.96783 1.96962 1.97514 1.97643 Alpha virt. eigenvalues -- 1.98294 1.98514 1.99802 2.00172 2.01032 Alpha virt. eigenvalues -- 2.01314 2.01594 2.02708 2.03222 2.04268 Alpha virt. eigenvalues -- 2.04966 2.05238 2.06155 2.07872 2.09076 Alpha virt. eigenvalues -- 2.09127 2.09833 2.10398 2.10972 2.11835 Alpha virt. eigenvalues -- 2.12863 2.13519 2.14163 2.14534 2.15867 Alpha virt. eigenvalues -- 2.16410 2.16789 2.18778 2.19621 2.20102 Alpha virt. eigenvalues -- 2.21881 2.22273 2.24519 2.25022 2.26201 Alpha virt. eigenvalues -- 2.27029 2.27962 2.28261 2.28923 2.29486 Alpha virt. eigenvalues -- 2.30410 2.30595 2.31113 2.32106 2.32189 Alpha virt. eigenvalues -- 2.33150 2.34413 2.34496 2.36102 2.36397 Alpha virt. eigenvalues -- 2.38363 2.38479 2.38722 2.40318 2.40917 Alpha virt. eigenvalues -- 2.41928 2.42333 2.42950 2.43757 2.44238 Alpha virt. eigenvalues -- 2.44781 2.46597 2.47521 2.48092 2.49134 Alpha virt. eigenvalues -- 2.50199 2.51096 2.51706 2.52019 2.53046 Alpha virt. eigenvalues -- 2.53536 2.55181 2.55757 2.56098 2.57581 Alpha virt. eigenvalues -- 2.58673 2.59515 2.59952 2.60431 2.60793 Alpha virt. eigenvalues -- 2.60957 2.61421 2.62191 2.63542 2.64291 Alpha virt. eigenvalues -- 2.64683 2.66318 2.66800 2.67452 2.67975 Alpha virt. eigenvalues -- 2.68668 2.70166 2.70848 2.71158 2.71472 Alpha virt. eigenvalues -- 2.73808 2.74780 2.76596 2.77186 2.78117 Alpha virt. eigenvalues -- 2.78374 2.79646 2.81143 2.81749 2.84283 Alpha virt. eigenvalues -- 2.84826 2.86555 2.86636 2.87683 2.89652 Alpha virt. eigenvalues -- 2.90575 2.92404 2.92491 2.94249 2.96145 Alpha virt. eigenvalues -- 2.98327 2.98919 3.02620 3.05570 3.05891 Alpha virt. eigenvalues -- 3.06114 3.08392 3.10825 3.11381 3.13161 Alpha virt. eigenvalues -- 3.16249 3.18312 3.19676 3.20072 3.20102 Alpha virt. eigenvalues -- 3.22243 3.24123 3.27475 3.29656 3.30459 Alpha virt. eigenvalues -- 3.35660 3.35938 3.37471 3.39348 3.45192 Alpha virt. eigenvalues -- 3.45497 3.46292 3.47004 3.49766 3.51023 Alpha virt. eigenvalues -- 3.51774 3.55614 3.57492 3.77467 3.82033 Alpha virt. eigenvalues -- 3.82796 4.01043 4.04300 4.07310 4.09831 Alpha virt. eigenvalues -- 4.10276 4.11741 4.15173 4.16689 4.17002 Alpha virt. eigenvalues -- 4.18566 4.20628 4.24883 4.29652 4.33655 Alpha virt. eigenvalues -- 4.37928 4.38354 4.43005 4.43675 4.45255 Alpha virt. eigenvalues -- 4.45732 4.50043 4.53308 4.61736 4.65150 Alpha virt. eigenvalues -- 4.65260 4.77150 4.87966 4.91845 5.32372 Alpha virt. eigenvalues -- 5.76403 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 S 15.326080 -0.000095 -0.000000 0.000092 0.000117 -0.089544 2 F -0.000095 9.116846 -0.000001 0.000016 -0.001468 -0.000001 3 F -0.000000 -0.000001 9.096720 0.000000 -0.000000 -0.000000 4 O 0.000092 0.000016 0.000000 8.249645 -0.004328 0.002728 5 N 0.000117 -0.001468 -0.000000 -0.004328 6.797693 0.000009 6 N -0.089544 -0.000001 -0.000000 0.002728 0.000009 6.895654 7 N -0.000002 -0.000007 -0.000000 -0.013027 0.261430 0.000002 8 N 0.000000 0.000023 -0.000000 -0.000009 -0.084085 0.000000 9 N -0.000000 0.000000 0.000000 -0.000000 0.000000 -0.000000 10 C -0.004024 0.001357 0.000000 0.227223 -0.044011 -0.003560 11 C -0.061977 -0.005714 -0.000000 -0.066645 0.003834 -0.064739 12 C 0.003815 -0.001195 -0.000000 -0.049532 0.232684 -0.002950 13 C -0.000241 -0.061358 0.000035 -0.061227 -0.016017 0.000001 14 C 0.003394 0.000088 -0.000000 -0.002991 -0.000093 -0.006095 15 C 0.317157 0.000002 0.000000 -0.002597 0.000454 0.456495 16 C -0.000058 0.269695 0.003201 0.003060 0.000473 -0.000000 17 C 0.000004 0.002851 0.003129 -0.006762 0.000374 0.000003 18 C -0.084059 0.000000 0.000000 0.000311 -0.000005 0.437480 19 C -0.000001 -0.039616 -0.039234 -0.000047 0.000033 0.000000 20 C -0.000000 -0.000009 -0.042296 0.000924 0.000016 0.000000 21 C -0.000003 0.000697 0.000000 -0.000172 0.383321 -0.000000 22 C 0.323251 0.000000 0.000000 -0.000013 -0.000001 -0.117947 23 C -0.000000 0.002389 0.285347 -0.000017 0.000022 0.000000 24 C 0.003866 0.000000 -0.000000 0.000019 -0.000000 -0.070506 25 C 0.000000 -0.000001 0.000000 0.000164 -0.118856 -0.000000 26 C 0.000244 0.000000 0.000000 0.000000 0.000000 0.004828 27 C 0.000111 -0.000000 0.000000 -0.000081 0.000000 -0.008521 28 C -0.000001 -0.000000 0.000000 -0.000000 0.000000 -0.000115 29 C 0.000016 -0.000000 0.000000 -0.000000 0.000000 0.000740 30 C -0.000001 0.000000 0.000000 0.000000 -0.000000 -0.000011 31 C -0.000000 0.000000 0.000000 -0.000000 -0.000000 -0.000000 32 H -0.001070 0.010833 0.000000 0.003150 0.000015 0.003750 33 H -0.002133 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-0.000008 0.000081 -0.000029 -0.000000 -0.000000 0.001389 35 H -0.026358 -0.000155 0.000059 0.000000 -0.000000 0.000000 36 H -0.025865 -0.000055 0.000032 -0.000001 -0.000002 -0.000000 37 H 0.558352 0.000004 0.000007 -0.000000 0.000000 0.000000 38 H 0.000004 0.342082 -0.000175 -0.000000 0.000002 -0.000013 39 H 0.000007 -0.000175 0.520270 0.000009 -0.004125 0.000000 40 H -0.000000 -0.000000 0.000009 0.505499 -0.000099 0.000019 41 H 0.000000 0.000002 -0.004125 -0.000099 0.520534 -0.000000 42 H 0.000000 -0.000013 0.000000 0.000019 -0.000000 0.466327 43 H -0.000000 0.000000 0.000000 0.000000 0.000000 -0.000000 44 H -0.000000 -0.000030 -0.000002 -0.000000 -0.000000 -0.000089 45 H -0.000000 -0.000000 -0.000000 -0.000000 -0.000000 -0.000000 46 H -0.000001 0.000000 -0.000000 -0.000000 -0.000000 -0.000000 47 H -0.000000 0.000000 0.000000 0.000000 -0.000000 -0.000000 48 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 43 44 45 46 47 48 1 S -0.029220 0.000000 0.000001 0.000097 -0.000000 -0.000000 2 F 0.000000 -0.000000 0.000000 -0.000000 0.000000 -0.000000 3 F -0.000000 0.000000 0.000000 -0.000000 0.000000 0.000000 4 O -0.000000 0.000003 0.000000 0.000345 -0.000000 -0.000000 5 N 0.000000 0.004913 0.000000 -0.000000 0.000000 0.000000 6 N 0.003861 -0.000000 0.000013 0.014101 0.000001 -0.000003 7 N 0.000000 -0.046909 0.000000 0.000000 -0.000000 -0.000000 8 N -0.000000 -0.039835 0.000000 0.000000 -0.000000 -0.000000 9 N 0.000000 -0.000000 -0.000000 -0.000000 0.000558 0.000547 10 C 0.000000 0.000005 -0.000000 0.000001 0.000000 -0.000000 11 C -0.000033 0.000000 0.000000 -0.000056 0.000000 0.000000 12 C 0.000000 -0.000130 0.000000 -0.000000 -0.000000 0.000000 13 C -0.000000 0.000011 0.000000 0.000000 -0.000000 -0.000000 14 C 0.000001 0.000000 0.000000 0.000004 -0.000000 -0.000000 15 C 0.002228 -0.000000 -0.000001 -0.000305 -0.000000 0.000000 16 C -0.000000 0.000001 -0.000000 -0.000000 -0.000000 0.000000 17 C 0.000000 0.000015 -0.000000 0.000000 0.000000 0.000000 18 C -0.004719 0.000000 -0.010528 -0.010441 -0.000162 -0.000160 19 C -0.000000 0.000000 -0.000000 0.000000 -0.000000 -0.000000 20 C -0.000000 0.000001 -0.000000 -0.000000 0.000000 0.000000 21 C -0.000000 0.005937 -0.000000 -0.000000 -0.000000 -0.000000 22 C 0.364427 -0.000000 0.004750 0.000625 0.000005 0.000001 23 C 0.000000 -0.000000 0.000000 0.000000 0.000000 -0.000000 24 C -0.006503 0.000000 -0.034533 -0.039440 0.002556 0.002760 25 C 0.000000 0.405930 -0.000000 -0.000000 0.000000 0.000000 26 C 0.002686 -0.000000 0.372885 0.004341 -0.026004 0.000514 27 C -0.000186 0.000000 0.004428 0.377586 0.000563 -0.026197 28 C 0.000125 -0.000000 -0.030129 0.000477 0.379145 0.003687 29 C 0.000003 -0.000000 0.000539 -0.033278 0.003618 0.379908 30 C -0.000001 -0.000000 0.003349 0.003541 -0.039534 -0.040582 31 C 0.000000 0.000000 -0.000195 -0.000178 -0.004666 -0.004811 32 H -0.000002 -0.000000 0.000000 0.000000 -0.000000 -0.000000 33 H -0.000006 -0.000003 -0.000000 0.000017 0.000000 -0.000000 34 H 0.000000 0.000004 0.000000 -0.000000 -0.000000 0.000000 35 H -0.000000 -0.000000 0.000000 0.000149 0.000000 -0.000000 36 H -0.000000 -0.000000 -0.000000 -0.000000 0.000000 0.000000 37 H -0.000000 -0.000000 -0.000000 -0.000001 -0.000000 0.000000 38 H 0.000000 -0.000030 -0.000000 0.000000 0.000000 0.000000 39 H 0.000000 -0.000002 -0.000000 -0.000000 0.000000 0.000000 40 H 0.000000 -0.000000 -0.000000 -0.000000 0.000000 0.000000 41 H 0.000000 -0.000000 -0.000000 -0.000000 -0.000000 0.000000 42 H -0.000000 -0.000089 -0.000000 -0.000000 -0.000000 0.000000 43 H 0.466617 -0.000000 0.001563 -0.000008 -0.000000 0.000000 44 H -0.000000 0.496777 -0.000000 -0.000000 -0.000000 0.000000 45 H 0.001563 -0.000000 0.539502 -0.000125 -0.004011 0.000015 46 H -0.000008 -0.000000 -0.000125 0.521111 0.000014 -0.004003 47 H -0.000000 -0.000000 -0.004011 0.000014 0.517812 -0.000124 48 H 0.000000 0.000000 0.000015 -0.004003 -0.000124 0.518641 Mulliken charges: 1 1 S 0.291407 2 F -0.304910 3 F -0.303955 4 O -0.598574 5 N -0.297615 6 N -0.464381 7 N -0.327809 8 N -0.516705 9 N -0.508145 10 C 0.233842 11 C -0.127756 12 C -0.087060 13 C 0.000492 14 C -0.347731 15 C 0.041038 16 C 0.315211 17 C -0.149502 18 C 0.238496 19 C -0.220638 20 C -0.177169 21 C 0.271787 22 C -0.381464 23 C 0.350056 24 C 0.064282 25 C 0.214258 26 C -0.153820 27 C -0.146761 28 C -0.112798 29 C -0.107080 30 C 0.041035 31 C 0.255163 32 H 0.145661 33 H 0.185836 34 H 0.170977 35 H 0.154025 36 H 0.132282 37 H 0.136951 38 H 0.359727 39 H 0.161475 40 H 0.178145 41 H 0.164289 42 H 0.196929 43 H 0.199169 44 H 0.173400 45 H 0.152478 46 H 0.165425 47 H 0.170229 48 H 0.169807 Sum of Mulliken charges = -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 S 0.291407 2 F -0.304910 3 F -0.303955 4 O -0.238847 5 N -0.297615 6 N -0.464381 7 N -0.327809 8 N -0.516705 9 N -0.508145 10 C 0.233842 11 C 0.017905 12 C 0.269754 13 C 0.000492 14 C 0.075528 15 C 0.041038 16 C 0.315211 17 C 0.011974 18 C 0.238496 19 C -0.042494 20 C -0.012880 21 C 0.468716 22 C -0.182295 23 C 0.350056 24 C 0.064282 25 C 0.387659 26 C -0.001343 27 C 0.018664 28 C 0.057431 29 C 0.062728 30 C 0.041035 31 C 0.255163 Electronic spatial extent (au): = 17379.1397 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -4.6461 Y= -3.0135 Z= 4.9791 Tot= 7.4471 Quadrupole moment (field-independent basis, Debye-Ang): XX= -250.7412 YY= -190.3420 ZZ= -166.1583 XY= -1.9012 XZ= 26.3896 YZ= -6.6059 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -48.3274 YY= 12.0718 ZZ= 36.2556 XY= -1.9012 XZ= 26.3896 YZ= -6.6059 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -569.8613 YYY= 18.5206 ZZZ= -39.2806 XYY= 12.3457 XXY= -128.0342 XXZ= 221.1454 XZZ= -28.8064 YZZ= 14.3747 YYZ= -37.3691 XYZ= 22.8044 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -25702.9035 YYYY= -2677.9739 ZZZZ= -1987.6819 XXXY= -313.6000 XXXZ= 1713.4623 YYYX= 483.8186 YYYZ= 21.4277 ZZZX= 88.0175 ZZZY= 110.8459 XXYY= -3844.7296 XXZZ= -3450.7514 YYZZ= -790.4266 XXYZ= 17.8034 YYXZ= 69.6434 ZZXY= 21.9270 N-N= 3.108319479324D+03 E-N=-1.041681375185D+04 KE= 1.782487718675D+03 SILVERMAN'S PARADOX - IF MURPHY'S LAW CAN GO WRONG, IT WILL. Error termination request processed by link 9999. Error termination via Lnk1e in /opt/g16/l9999.exe at Fri Jun 16 05:42:47 2023. Job cpu time: 3 days 18 hours 39 minutes 8.8 seconds. Elapsed time: 0 days 22 hours 41 minutes 38.5 seconds. File lengths (MBytes): RWF= 395 Int= 0 D2E= 0 Chk= 29 Scr= 1